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 2i6a_1_C DATA FIRST_RESID 3 DATA SEQUENCE SVRENILFGM GNPLLDISAV VDKDFLDKYS LKPNDQILAE DKHKELFDEL DATA SEQUENCE VKKFKVEYHA GGSTQNSIKV AQWMIQQPHK AATFFGCIGI DKFGEILKRK DATA SEQUENCE AAEAHVDAHY YEQNEQPTGT CAACITGDNR SLIANLAAAN CYKKEKHLDL DATA SEQUENCE EKNWMLVEKA RVCYIAGFFL TVSPESVLKV AHHASENNRI FTLNLSAPFI DATA SEQUENCE SQFYKESLMK VMPYVDILFG NETEAATFAR EQGFETKDIK EIAKKTQALP DATA SEQUENCE KMNSKRQRIV IFTQGRDDTI MATESEVTAF AVLDQDQKEI IDTNGAGDAF DATA SEQUENCE VGGFLSQLVS DKPLTECIRA GHYAASIIIR RTGCTFPEKP DFH 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.587 174.600 -0.022 0.000 1.055 3 S CA 0.000 58.182 58.200 -0.030 0.000 1.107 3 S CB 0.000 63.182 63.200 -0.031 0.000 0.593 4 V N -0.011 119.892 119.914 -0.019 0.000 2.680 4 V HA 0.941 5.069 4.120 0.013 0.000 0.309 4 V C -0.260 175.833 176.094 -0.001 0.000 1.052 4 V CA -1.141 61.155 62.300 -0.007 0.000 0.908 4 V CB 1.510 33.330 31.823 -0.005 0.000 1.001 4 V HN 0.324 nan 8.190 nan 0.000 0.431 5 R N 2.251 122.755 120.500 0.007 0.000 2.571 5 R HA 0.472 4.820 4.340 0.013 0.000 0.259 5 R C 0.109 176.426 176.300 0.028 0.000 1.226 5 R CA -0.629 55.480 56.100 0.014 0.000 1.157 5 R CB 0.032 30.341 30.300 0.015 0.000 1.220 5 R HN 0.853 nan 8.270 nan 0.000 0.605 6 E N 0.884 121.106 120.200 0.038 0.000 2.383 6 E HA 0.079 4.437 4.350 0.013 0.000 0.264 6 E C -0.625 176.014 176.600 0.065 0.000 1.050 6 E CA -0.186 56.250 56.400 0.059 0.000 0.896 6 E CB 0.100 29.843 29.700 0.072 0.000 0.982 6 E HN 0.587 nan 8.360 nan 0.000 0.424 7 N N 0.443 119.193 118.700 0.083 0.000 2.829 7 N HA -0.216 4.532 4.740 0.013 0.000 0.250 7 N C 0.350 175.903 175.510 0.071 0.000 1.090 7 N CA 0.588 53.692 53.050 0.090 0.000 0.781 7 N CB -1.185 37.356 38.487 0.090 0.000 1.124 7 N HN 0.625 nan 8.380 nan 0.000 0.559 8 I N -0.163 120.444 120.570 0.061 0.000 2.830 8 I HA 0.016 4.194 4.170 0.013 0.000 0.263 8 I C 0.323 176.483 176.117 0.072 0.000 1.230 8 I CA 0.989 62.322 61.300 0.054 0.000 1.480 8 I CB 0.179 38.203 38.000 0.040 0.000 1.095 8 I HN 0.240 nan 8.210 nan 0.000 0.455 9 L N 0.698 121.970 121.223 0.080 0.000 2.362 9 L HA 0.360 4.708 4.340 0.013 0.000 0.275 9 L C -1.451 175.486 176.870 0.111 0.000 0.998 9 L CA -0.706 54.186 54.840 0.087 0.000 0.820 9 L CB 2.333 44.424 42.059 0.053 0.000 1.270 9 L HN -0.085 nan 8.230 nan 0.000 0.415 10 F N 3.491 123.423 119.950 -0.030 0.000 2.529 10 F HA 0.797 5.332 4.527 0.012 0.000 0.320 10 F C -0.158 175.587 175.800 -0.092 0.000 1.118 10 F CA -0.321 57.609 58.000 -0.116 0.000 0.915 10 F CB 1.948 40.838 39.000 -0.184 0.000 1.161 10 F HN 0.378 nan 8.300 nan 0.000 0.445 11 G N 6.083 114.041 108.800 -1.402 0.000 2.660 11 G HA2 0.688 4.655 3.960 0.013 0.000 0.294 11 G HA3 0.688 4.655 3.960 0.013 0.000 0.294 11 G C -1.716 172.277 174.900 -1.512 0.000 1.369 11 G CA -1.081 43.386 45.100 -1.055 0.000 0.912 11 G HN 0.885 nan 8.290 nan 0.000 0.479 12 M N 0.044 119.012 119.600 -1.053 0.000 2.622 12 M HA 0.919 5.407 4.480 0.013 0.000 0.276 12 M C -0.112 175.551 176.300 -1.062 0.000 1.265 12 M CA -0.600 53.967 55.300 -1.222 0.000 0.850 12 M CB 2.102 34.168 32.600 -0.891 0.000 1.720 12 M HN 1.642 nan 8.290 nan 0.000 0.465 13 G N 0.771 108.803 108.800 -1.280 0.000 2.399 13 G HA2 0.203 4.171 3.960 0.013 0.000 0.256 13 G HA3 0.203 4.171 3.960 0.013 0.000 0.256 13 G C -2.060 172.666 174.900 -0.291 0.000 1.236 13 G CA -0.833 43.765 45.100 -0.837 0.000 0.914 13 G HN 0.717 nan 8.290 nan 0.000 0.482 14 N N 2.506 121.270 118.700 0.108 0.000 2.500 14 N HA 0.446 5.194 4.740 0.013 0.000 0.236 14 N C -2.789 172.855 175.510 0.224 0.000 1.022 14 N CA -1.014 52.158 53.050 0.204 0.000 0.935 14 N CB 1.547 40.143 38.487 0.181 0.000 1.147 14 N HN 0.131 nan 8.380 nan 0.000 0.512 15 P HA 0.217 nan 4.420 nan 0.000 0.275 15 P C -0.368 177.000 177.300 0.114 0.000 1.276 15 P CA 0.087 63.342 63.100 0.259 0.000 0.782 15 P CB 0.563 32.510 31.700 0.412 0.000 0.851 16 L N 3.212 124.461 121.223 0.042 0.000 2.341 16 L HA 0.538 4.886 4.340 0.013 0.000 0.267 16 L C -0.293 176.556 176.870 -0.034 0.000 1.009 16 L CA -1.361 53.483 54.840 0.008 0.000 0.819 16 L CB 1.988 44.040 42.059 -0.011 0.000 1.323 16 L HN 0.138 nan 8.230 nan 0.000 0.425 17 L N 1.668 122.855 121.223 -0.060 0.000 2.272 17 L HA 0.404 4.752 4.340 0.013 0.000 0.289 17 L C -0.700 176.118 176.870 -0.088 0.000 1.032 17 L CA -0.135 54.624 54.840 -0.134 0.000 0.810 17 L CB 0.931 42.778 42.059 -0.354 0.000 1.205 17 L HN 0.372 nan 8.230 nan 0.000 0.422 18 D N 5.936 126.302 120.400 -0.056 0.000 2.312 18 D HA 0.317 4.965 4.640 0.013 0.000 0.252 18 D C -0.235 176.021 176.300 -0.074 0.000 1.150 18 D CA 0.556 54.535 54.000 -0.034 0.000 0.870 18 D CB 1.195 41.992 40.800 -0.005 0.000 1.153 18 D HN 0.364 nan 8.370 nan 0.000 0.457 19 I N 2.087 122.602 120.570 -0.093 0.000 2.390 19 I HA 0.137 4.315 4.170 0.013 0.000 0.283 19 I C -0.042 175.954 176.117 -0.202 0.000 1.016 19 I CA -0.389 60.778 61.300 -0.223 0.000 1.151 19 I CB 0.985 38.941 38.000 -0.074 0.000 1.293 19 I HN 0.203 nan 8.210 nan 0.000 0.458 20 S N 4.612 120.171 115.700 -0.235 0.000 2.568 20 S HA 0.988 5.466 4.470 0.013 0.000 0.293 20 S C -0.624 173.857 174.600 -0.199 0.000 1.089 20 S CA -0.821 57.271 58.200 -0.179 0.000 0.945 20 S CB 2.778 65.917 63.200 -0.100 0.000 1.077 20 S HN 0.781 nan 8.310 nan 0.000 0.485 21 A N 0.974 123.674 122.820 -0.199 0.000 2.590 21 A HA 0.601 4.929 4.320 0.013 0.000 0.296 21 A C -1.005 176.449 177.584 -0.216 0.000 1.050 21 A CA -0.782 51.142 52.037 -0.187 0.000 0.697 21 A CB 0.621 19.490 19.000 -0.218 0.000 1.277 21 A HN 1.071 nan 8.150 nan 0.000 0.411 22 V N 1.809 121.640 119.914 -0.138 0.000 2.637 22 V HA 0.486 4.613 4.120 0.013 0.000 0.296 22 V C 0.859 176.819 176.094 -0.224 0.000 1.046 22 V CA 0.498 62.719 62.300 -0.131 0.000 1.066 22 V CB 0.702 32.499 31.823 -0.044 0.000 0.968 22 V HN 1.540 nan 8.190 nan 0.000 0.483 23 V N 1.167 120.910 119.914 -0.285 0.000 3.119 23 V HA 0.825 4.953 4.120 0.013 0.000 0.309 23 V C -1.111 174.937 176.094 -0.076 0.000 1.304 23 V CA -0.850 61.191 62.300 -0.430 0.000 1.057 23 V CB 2.374 33.615 31.823 -0.970 0.000 1.150 23 V HN 0.849 nan 8.190 nan 0.000 0.474 24 D N -0.919 119.502 120.400 0.036 0.000 2.490 24 D HA 0.289 4.937 4.640 0.013 0.000 0.232 24 D C 0.372 176.757 176.300 0.142 0.000 1.053 24 D CA -0.604 53.470 54.000 0.123 0.000 0.914 24 D CB 2.501 43.413 40.800 0.187 0.000 1.431 24 D HN 0.688 nan 8.370 nan 0.000 0.483 25 K N 0.305 120.766 120.400 0.102 0.000 2.362 25 K HA -0.191 4.137 4.320 0.013 0.000 0.202 25 K C 0.588 177.247 176.600 0.100 0.000 1.045 25 K CA 1.549 57.889 56.287 0.088 0.000 0.936 25 K CB 0.045 32.580 32.500 0.057 0.000 0.747 25 K HN 0.250 nan 8.250 nan 0.000 0.467 26 D N -0.492 119.987 120.400 0.131 0.000 2.194 26 D HA -0.093 4.555 4.640 0.013 0.000 0.204 26 D C 1.324 177.708 176.300 0.140 0.000 0.964 26 D CA 0.626 54.694 54.000 0.114 0.000 0.846 26 D CB -0.114 40.758 40.800 0.120 0.000 0.962 26 D HN 0.216 nan 8.370 nan 0.000 0.490 27 F N 1.108 121.111 119.950 0.089 0.000 2.146 27 F HA -0.048 4.486 4.527 0.013 0.000 0.298 27 F C 2.025 177.899 175.800 0.122 0.000 1.096 27 F CA 0.969 59.042 58.000 0.121 0.000 1.275 27 F CB -0.141 38.890 39.000 0.052 0.000 1.008 27 F HN -0.124 nan 8.300 nan 0.000 0.480 28 L N -0.106 121.239 121.223 0.203 0.000 1.989 28 L HA -0.266 4.081 4.340 0.013 0.000 0.211 28 L C 2.213 179.098 176.870 0.025 0.000 1.071 28 L CA 1.725 56.635 54.840 0.116 0.000 0.749 28 L CB -0.816 41.306 42.059 0.104 0.000 0.890 28 L HN 0.098 nan 8.230 nan 0.000 0.431 29 D N -0.253 120.147 120.400 0.000 0.000 2.117 29 D HA -0.159 4.488 4.640 0.013 0.000 0.197 29 D C 2.148 178.372 176.300 -0.127 0.000 0.987 29 D CA 0.947 54.925 54.000 -0.037 0.000 0.829 29 D CB -0.107 40.681 40.800 -0.021 0.000 0.961 29 D HN 0.052 nan 8.370 nan 0.000 0.460 30 K N 0.217 120.476 120.400 -0.235 0.000 2.113 30 K HA -0.150 4.178 4.320 0.013 0.000 0.208 30 K C 1.517 177.709 176.600 -0.681 0.000 1.047 30 K CA 1.002 56.995 56.287 -0.490 0.000 0.928 30 K CB -0.704 31.394 32.500 -0.669 0.000 0.716 30 K HN 0.412 nan 8.250 nan 0.000 0.446 31 Y N 0.165 120.360 120.300 -0.175 0.000 2.555 31 Y HA 0.191 4.749 4.550 0.014 0.000 0.259 31 Y C -0.092 175.814 175.900 0.011 0.000 1.179 31 Y CA -0.371 57.679 58.100 -0.083 0.000 1.230 31 Y CB 0.091 38.487 38.460 -0.106 0.000 1.146 31 Y HN -0.148 nan 8.280 nan 0.000 0.526 32 S N 1.214 116.940 115.700 0.043 0.000 3.527 32 S HA -0.188 4.290 4.470 0.013 0.000 0.409 32 S C -0.556 174.108 174.600 0.107 0.000 0.900 32 S CA 0.334 58.571 58.200 0.061 0.000 1.320 32 S CB -2.076 61.155 63.200 0.051 0.000 0.915 32 S HN 0.366 nan 8.310 nan 0.000 0.575 33 L N 0.804 122.079 121.223 0.086 0.000 2.346 33 L HA 0.523 4.871 4.340 0.013 0.000 0.274 33 L C 0.461 177.365 176.870 0.056 0.000 1.007 33 L CA -0.907 53.976 54.840 0.072 0.000 0.818 33 L CB 1.372 43.467 42.059 0.059 0.000 1.284 33 L HN 0.118 nan 8.230 nan 0.000 0.424 34 K N 2.793 123.224 120.400 0.052 0.000 2.205 34 K HA 0.251 4.579 4.320 0.013 0.000 0.279 34 K C -1.653 174.969 176.600 0.037 0.000 1.027 34 K CA -1.670 54.644 56.287 0.046 0.000 0.932 34 K CB 1.367 33.897 32.500 0.051 0.000 1.032 34 K HN 0.264 nan 8.250 nan 0.000 0.466 35 P HA -0.222 nan 4.420 nan 0.000 0.218 35 P C -0.252 177.058 177.300 0.016 0.000 1.154 35 P CA 1.571 64.685 63.100 0.023 0.000 0.872 35 P CB 0.159 31.871 31.700 0.020 0.000 0.790 36 N N -0.229 118.484 118.700 0.021 0.000 2.491 36 N HA 0.391 5.139 4.740 0.013 0.000 0.274 36 N C -1.336 174.195 175.510 0.036 0.000 1.023 36 N CA -0.333 52.730 53.050 0.021 0.000 0.902 36 N CB 0.947 39.444 38.487 0.016 0.000 1.267 36 N HN -0.149 nan 8.380 nan 0.000 0.503 37 D N 0.620 121.047 120.400 0.045 0.000 2.725 37 D HA 0.269 4.916 4.640 0.013 0.000 0.292 37 D C -1.680 174.679 176.300 0.098 0.000 1.288 37 D CA -0.239 53.806 54.000 0.075 0.000 0.784 37 D CB 1.112 41.958 40.800 0.076 0.000 1.308 37 D HN 0.305 nan 8.370 nan 0.000 0.429 38 Q N 0.849 120.751 119.800 0.170 0.000 2.350 38 Q HA 0.582 4.929 4.340 0.013 0.000 0.255 38 Q C -0.820 175.410 176.000 0.384 0.000 0.951 38 Q CA -0.581 55.375 55.803 0.256 0.000 0.751 38 Q CB 2.028 30.961 28.738 0.325 0.000 1.296 38 Q HN 0.518 nan 8.270 nan 0.000 0.453 39 I N -1.654 119.035 120.570 0.198 0.000 3.074 39 I HA 0.584 4.762 4.170 0.013 0.000 0.310 39 I C -1.292 174.745 176.117 -0.134 0.000 1.153 39 I CA -1.348 59.961 61.300 0.015 0.000 0.993 39 I CB 1.779 39.768 38.000 -0.018 0.000 1.237 39 I HN 0.346 nan 8.210 nan 0.000 0.443 40 L N 3.440 124.442 121.223 -0.368 0.000 2.276 40 L HA 0.586 4.933 4.340 0.013 0.000 0.286 40 L C 0.704 177.536 176.870 -0.064 0.000 1.061 40 L CA -0.781 53.933 54.840 -0.210 0.000 0.807 40 L CB 1.565 43.453 42.059 -0.286 0.000 1.177 40 L HN 0.915 nan 8.230 nan 0.000 0.429 41 A N 4.242 127.074 122.820 0.020 0.000 2.566 41 A HA 0.111 4.438 4.320 0.013 0.000 0.245 41 A C 0.597 178.325 177.584 0.240 0.000 1.056 41 A CA -0.065 52.063 52.037 0.151 0.000 0.757 41 A CB 0.029 19.154 19.000 0.209 0.000 0.979 41 A HN 0.778 nan 8.150 nan 0.000 0.508 42 E N 1.762 122.267 120.200 0.508 0.000 3.565 42 E HA 0.108 4.466 4.350 0.013 0.000 0.475 42 E C -0.016 176.644 176.600 0.100 0.000 0.425 42 E CA -0.395 56.123 56.400 0.197 0.000 2.837 42 E CB 0.172 29.916 29.700 0.075 0.000 2.245 42 E HN 0.734 nan 8.360 nan 0.000 0.509 43 D N -0.087 120.306 120.400 -0.011 0.000 2.379 43 D HA 0.011 4.659 4.640 0.013 0.000 0.218 43 D C 1.430 177.702 176.300 -0.046 0.000 1.006 43 D CA 0.266 54.261 54.000 -0.009 0.000 0.893 43 D CB 0.423 41.215 40.800 -0.013 0.000 1.019 43 D HN 0.252 nan 8.370 nan 0.000 0.503 44 K N 0.477 120.768 120.400 -0.182 0.000 2.515 44 K HA -0.077 4.250 4.320 0.013 0.000 0.196 44 K C 1.128 177.656 176.600 -0.119 0.000 1.038 44 K CA 0.842 57.009 56.287 -0.200 0.000 0.967 44 K CB -0.043 32.260 32.500 -0.327 0.000 0.780 44 K HN 0.250 nan 8.250 nan 0.000 0.483 45 H N 0.905 120.053 119.070 0.130 0.000 2.648 45 H HA 0.181 4.745 4.556 0.013 0.000 0.265 45 H C 1.368 176.786 175.328 0.150 0.000 0.961 45 H CA 0.055 56.168 56.048 0.107 0.000 1.185 45 H CB 0.348 30.177 29.762 0.111 0.000 1.449 45 H HN 0.149 nan 8.280 nan 0.000 0.523 46 K N 1.130 121.677 120.400 0.245 0.000 2.127 46 K HA -0.203 4.125 4.320 0.013 0.000 0.208 46 K C 1.868 178.606 176.600 0.231 0.000 1.047 46 K CA 1.351 57.767 56.287 0.215 0.000 0.927 46 K CB 0.122 32.693 32.500 0.118 0.000 0.716 46 K HN 0.368 nan 8.250 nan 0.000 0.450 47 E N 0.844 121.170 120.200 0.210 0.000 2.106 47 E HA -0.150 4.207 4.350 0.013 0.000 0.192 47 E C 2.051 178.741 176.600 0.150 0.000 0.984 47 E CA 0.380 56.916 56.400 0.227 0.000 0.806 47 E CB -0.009 29.885 29.700 0.323 0.000 0.750 47 E HN 0.238 nan 8.360 nan 0.000 0.458 48 L N 0.089 121.186 121.223 -0.210 0.000 2.051 48 L HA -0.245 4.103 4.340 0.013 0.000 0.214 48 L C 1.986 178.739 176.870 -0.195 0.000 1.076 48 L CA 1.598 55.989 54.840 -0.749 0.000 0.758 48 L CB -0.250 41.116 42.059 -1.155 0.000 0.890 48 L HN 0.124 nan 8.230 nan 0.000 0.433 49 F N -0.017 119.917 119.950 -0.026 0.000 2.206 49 F HA -0.181 4.353 4.527 0.012 0.000 0.298 49 F C 2.389 178.251 175.800 0.103 0.000 1.090 49 F CA 1.430 59.459 58.000 0.047 0.000 1.323 49 F CB -0.393 38.635 39.000 0.046 0.000 1.028 49 F HN 0.185 nan 8.300 nan 0.000 0.492 50 D N 0.291 120.862 120.400 0.284 0.000 2.085 50 D HA -0.176 4.471 4.640 0.013 0.000 0.199 50 D C 2.121 178.555 176.300 0.222 0.000 0.981 50 D CA 1.668 55.803 54.000 0.225 0.000 0.834 50 D CB -0.414 40.497 40.800 0.186 0.000 0.992 50 D HN 0.485 nan 8.370 nan 0.000 0.457 51 E N 1.175 121.532 120.200 0.262 0.000 2.204 51 E HA -0.164 4.193 4.350 0.013 0.000 0.194 51 E C 2.341 179.162 176.600 0.368 0.000 0.989 51 E CA 0.483 57.077 56.400 0.322 0.000 0.824 51 E CB -0.351 29.589 29.700 0.400 0.000 0.756 51 E HN 0.129 nan 8.360 nan 0.000 0.477 52 L N 1.223 122.628 121.223 0.303 0.000 1.989 52 L HA -0.173 4.174 4.340 0.013 0.000 0.211 52 L C 2.381 179.350 176.870 0.165 0.000 1.071 52 L CA 1.557 56.460 54.840 0.105 0.000 0.749 52 L CB -0.488 41.500 42.059 -0.118 0.000 0.890 52 L HN 0.082 nan 8.230 nan 0.000 0.431 53 V N -0.078 119.927 119.914 0.153 0.000 2.295 53 V HA -0.301 3.827 4.120 0.013 0.000 0.246 53 V C 2.617 178.801 176.094 0.150 0.000 1.049 53 V CA 2.229 64.622 62.300 0.154 0.000 1.024 53 V CB -0.688 31.257 31.823 0.203 0.000 0.648 53 V HN 0.481 nan 8.190 nan 0.000 0.447 54 K N 0.089 120.581 120.400 0.154 0.000 2.026 54 K HA -0.178 4.149 4.320 0.013 0.000 0.208 54 K C 2.153 178.786 176.600 0.055 0.000 1.048 54 K CA 1.496 57.849 56.287 0.111 0.000 0.929 54 K CB -0.209 32.361 32.500 0.116 0.000 0.713 54 K HN 0.450 nan 8.250 nan 0.000 0.439 55 K N -0.414 120.019 120.400 0.054 0.000 2.262 55 K HA 0.071 4.398 4.320 0.013 0.000 0.200 55 K C 0.390 176.688 176.600 -0.504 0.000 1.049 55 K CA 0.535 56.674 56.287 -0.248 0.000 0.979 55 K CB 0.233 32.496 32.500 -0.395 0.000 0.773 55 K HN -0.041 nan 8.250 nan 0.000 0.474 56 F N 0.995 120.905 119.950 -0.066 0.000 2.613 56 F HA 0.347 4.881 4.527 0.012 0.000 0.342 56 F C 0.040 175.795 175.800 -0.076 0.000 1.066 56 F CA -1.275 56.667 58.000 -0.097 0.000 1.002 56 F CB 0.719 39.607 39.000 -0.187 0.000 1.319 56 F HN -0.463 nan 8.300 nan 0.000 0.495 57 K N 1.502 121.983 120.400 0.134 0.000 2.206 57 K HA 0.394 4.722 4.320 0.013 0.000 0.268 57 K C -0.666 175.930 176.600 -0.007 0.000 1.111 57 K CA -0.293 56.023 56.287 0.048 0.000 0.955 57 K CB 0.990 33.510 32.500 0.035 0.000 1.406 57 K HN 0.435 nan 8.250 nan 0.000 0.427 58 V N 2.406 122.289 119.914 -0.051 0.000 2.785 58 V HA 0.225 4.353 4.120 0.013 0.000 0.300 58 V C -0.219 175.692 176.094 -0.305 0.000 1.062 58 V CA -0.153 62.025 62.300 -0.203 0.000 1.029 58 V CB 1.315 32.969 31.823 -0.282 0.000 1.024 58 V HN 0.661 nan 8.190 nan 0.000 0.477 59 E N 3.241 123.190 120.200 -0.418 0.000 2.339 59 E HA 0.493 4.851 4.350 0.013 0.000 0.262 59 E C -1.983 174.157 176.600 -0.767 0.000 0.934 59 E CA -0.585 55.565 56.400 -0.417 0.000 0.802 59 E CB 2.471 32.077 29.700 -0.156 0.000 1.275 59 E HN 0.717 nan 8.360 nan 0.000 0.427 60 Y N 0.140 120.216 120.300 -0.373 0.000 2.425 60 Y HA 0.409 4.968 4.550 0.014 0.000 0.344 60 Y C -0.172 175.308 175.900 -0.700 0.000 0.969 60 Y CA -0.728 57.127 58.100 -0.408 0.000 1.052 60 Y CB 1.651 39.914 38.460 -0.328 0.000 1.215 60 Y HN 0.341 nan 8.280 nan 0.000 0.451 61 H N 0.794 119.846 119.070 -0.030 0.000 2.954 61 H HA 0.530 5.094 4.556 0.012 0.000 0.361 61 H C -0.844 174.427 175.328 -0.095 0.000 1.122 61 H CA -1.152 54.853 56.048 -0.071 0.000 1.217 61 H CB 1.934 31.642 29.762 -0.091 0.000 1.776 61 H HN 0.860 nan 8.280 nan 0.000 0.533 62 A N 2.204 125.030 122.820 0.010 0.000 2.520 62 A HA 0.493 4.821 4.320 0.013 0.000 0.245 62 A C 0.820 178.373 177.584 -0.051 0.000 1.072 62 A CA 0.931 52.940 52.037 -0.047 0.000 0.761 62 A CB 0.049 19.011 19.000 -0.064 0.000 1.004 62 A HN 0.813 nan 8.150 nan 0.000 0.499 63 G N 0.264 109.025 108.800 -0.065 0.000 3.247 63 G HA2 0.776 4.744 3.960 0.013 0.000 0.199 63 G HA3 0.776 4.744 3.960 0.013 0.000 0.199 63 G C 0.229 175.078 174.900 -0.085 0.000 1.172 63 G CA -0.146 44.910 45.100 -0.073 0.000 0.844 63 G HN 2.339 nan 8.290 nan 0.000 0.619 64 G N -1.323 107.434 108.800 -0.073 0.000 3.322 64 G HA2 0.214 4.181 3.960 0.013 0.000 0.686 64 G HA3 0.214 4.181 3.960 0.013 0.000 0.686 64 G C 0.715 175.586 174.900 -0.049 0.000 1.015 64 G CA 0.661 45.728 45.100 -0.054 0.000 0.826 64 G HN 1.575 nan 8.290 nan 0.000 0.538 65 S N 1.093 116.801 115.700 0.013 0.000 2.351 65 S HA -0.143 4.335 4.470 0.013 0.000 0.220 65 S C 2.664 177.314 174.600 0.084 0.000 1.035 65 S CA 2.774 61.035 58.200 0.100 0.000 1.031 65 S CB -0.394 63.000 63.200 0.323 0.000 0.928 65 S HN 1.162 nan 8.310 nan 0.000 0.433 66 T N 1.874 116.489 114.554 0.101 0.000 2.684 66 T HA -0.154 4.204 4.350 0.013 0.000 0.267 66 T C 1.974 176.656 174.700 -0.029 0.000 1.036 66 T CA 1.699 63.864 62.100 0.109 0.000 1.148 66 T CB -0.557 68.337 68.868 0.043 0.000 0.863 66 T HN 0.527 nan 8.240 nan 0.000 0.436 67 Q N 0.743 120.366 119.800 -0.295 0.000 2.062 67 Q HA -0.235 4.113 4.340 0.013 0.000 0.209 67 Q C 2.202 177.951 176.000 -0.419 0.000 0.996 67 Q CA 1.727 57.008 55.803 -0.871 0.000 0.859 67 Q CB -0.149 28.025 28.738 -0.941 0.000 0.920 67 Q HN 0.403 nan 8.270 nan 0.000 0.415 68 N N -0.209 118.353 118.700 -0.230 0.000 2.061 68 N HA -0.135 4.612 4.740 0.013 0.000 0.193 68 N C 1.876 177.311 175.510 -0.125 0.000 1.030 68 N CA 1.636 54.592 53.050 -0.158 0.000 0.856 68 N CB -0.576 37.847 38.487 -0.107 0.000 1.023 68 N HN 0.110 nan 8.380 nan 0.000 0.424 69 S N 0.823 116.476 115.700 -0.079 0.000 2.348 69 S HA -0.017 4.461 4.470 0.013 0.000 0.221 69 S C 1.939 176.495 174.600 -0.073 0.000 1.033 69 S CA 0.547 58.702 58.200 -0.076 0.000 1.010 69 S CB -0.172 63.002 63.200 -0.044 0.000 0.891 69 S HN 0.209 nan 8.310 nan 0.000 0.442 70 I N 1.898 122.436 120.570 -0.054 0.000 2.248 70 I HA -0.211 3.967 4.170 0.013 0.000 0.248 70 I C 2.095 178.177 176.117 -0.059 0.000 1.107 70 I CA 1.584 62.853 61.300 -0.052 0.000 1.373 70 I CB -1.035 36.926 38.000 -0.064 0.000 1.055 70 I HN 0.329 nan 8.210 nan 0.000 0.418 71 K N 0.122 120.461 120.400 -0.101 0.000 2.025 71 K HA -0.084 4.243 4.320 0.013 0.000 0.207 71 K C 2.132 178.738 176.600 0.010 0.000 1.049 71 K CA 0.982 57.229 56.287 -0.067 0.000 0.933 71 K CB -0.233 32.193 32.500 -0.124 0.000 0.714 71 K HN 0.100 nan 8.250 nan 0.000 0.438 72 V N 1.656 121.563 119.914 -0.012 0.000 2.332 72 V HA -0.291 3.836 4.120 0.013 0.000 0.248 72 V C 2.368 178.556 176.094 0.156 0.000 1.055 72 V CA 2.112 64.453 62.300 0.067 0.000 1.038 72 V CB -0.766 31.051 31.823 -0.010 0.000 0.651 72 V HN 0.380 nan 8.190 nan 0.000 0.450 73 A N -0.452 122.402 122.820 0.055 0.000 1.877 73 A HA -0.314 4.014 4.320 0.013 0.000 0.216 73 A C 2.191 179.819 177.584 0.073 0.000 1.186 73 A CA 2.263 54.324 52.037 0.041 0.000 0.620 73 A CB -0.587 18.410 19.000 -0.005 0.000 0.822 73 A HN 0.540 nan 8.150 nan 0.000 0.443 74 Q N -1.158 118.696 119.800 0.090 0.000 2.030 74 Q HA -0.226 4.122 4.340 0.013 0.000 0.204 74 Q C 1.766 177.867 176.000 0.169 0.000 0.986 74 Q CA 2.311 58.182 55.803 0.114 0.000 0.843 74 Q CB -0.683 28.122 28.738 0.112 0.000 0.904 74 Q HN 0.732 nan 8.270 nan 0.000 0.420 75 W N -0.194 121.115 121.300 0.015 0.000 2.321 75 W HA -0.208 4.457 4.660 0.009 0.000 0.306 75 W C 1.606 178.148 176.519 0.038 0.000 1.217 75 W CA 1.921 59.283 57.345 0.029 0.000 1.257 75 W CB -0.221 29.236 29.460 -0.005 0.000 1.145 75 W HN 0.192 nan 8.180 nan 0.000 0.509 76 M N -0.454 119.148 119.600 0.003 0.000 2.254 76 M HA -0.068 4.420 4.480 0.013 0.000 0.265 76 M C 1.987 178.187 176.300 -0.166 0.000 1.066 76 M CA 1.375 56.565 55.300 -0.183 0.000 1.123 76 M CB -1.343 31.241 32.600 -0.026 0.000 1.388 76 M HN 0.076 nan 8.290 nan 0.000 0.425 77 I N -0.555 119.975 120.570 -0.068 0.000 2.761 77 I HA -0.251 3.927 4.170 0.013 0.000 0.261 77 I C 1.948 178.032 176.117 -0.056 0.000 1.198 77 I CA 0.426 61.696 61.300 -0.049 0.000 1.482 77 I CB -0.159 37.840 38.000 -0.001 0.000 1.100 77 I HN 0.291 nan 8.210 nan 0.000 0.445 78 Q N 0.260 120.028 119.800 -0.053 0.000 1.790 78 Q HA -0.447 3.901 4.340 0.013 0.000 0.172 78 Q C 1.401 177.401 176.000 0.001 0.000 2.943 78 Q CA 2.630 58.413 55.803 -0.034 0.000 0.194 78 Q CB -0.887 27.769 28.738 -0.137 0.000 0.229 78 Q HN 0.482 nan 8.270 nan 0.000 0.360 79 Q N 0.922 120.692 119.800 -0.050 0.000 1.623 79 Q HA -0.148 4.200 4.340 0.013 0.000 0.541 79 Q C -1.610 174.335 176.000 -0.091 0.000 1.008 79 Q CA 2.475 58.237 55.803 -0.069 0.000 0.847 79 Q CB -1.206 27.496 28.738 -0.061 0.000 0.930 79 Q HN 0.620 nan 8.270 nan 0.000 0.384 80 P HA 0.166 nan 4.420 nan 0.000 0.290 80 P C -1.227 176.099 177.300 0.043 0.000 1.276 80 P CA -0.109 62.952 63.100 -0.065 0.000 0.808 80 P CB 0.898 32.581 31.700 -0.027 0.000 0.966 81 H N 2.244 121.287 119.070 -0.046 0.000 2.771 81 H HA 0.109 4.673 4.556 0.012 0.000 0.364 81 H C 0.904 176.250 175.328 0.031 0.000 1.133 81 H CA 0.305 56.334 56.048 -0.030 0.000 1.423 81 H CB 0.260 29.959 29.762 -0.105 0.000 1.425 81 H HN 0.487 nan 8.280 nan 0.000 0.606 82 K N 0.016 120.529 120.400 0.189 0.000 3.160 82 K HA -0.222 4.106 4.320 0.013 0.000 0.280 82 K C 0.991 177.659 176.600 0.115 0.000 1.154 82 K CA 0.529 56.898 56.287 0.137 0.000 0.822 82 K CB -1.339 31.242 32.500 0.134 0.000 1.239 82 K HN 0.673 nan 8.250 nan 0.000 0.489 83 A N 0.319 123.201 122.820 0.105 0.000 2.015 83 A HA 0.189 4.517 4.320 0.013 0.000 0.219 83 A C 1.018 178.646 177.584 0.074 0.000 1.163 83 A CA 1.447 53.529 52.037 0.077 0.000 0.646 83 A CB 0.090 19.127 19.000 0.061 0.000 0.806 83 A HN 0.503 nan 8.150 nan 0.000 0.448 84 A N -0.307 122.558 122.820 0.075 0.000 2.303 84 A HA 0.607 4.935 4.320 0.013 0.000 0.320 84 A C -0.045 177.578 177.584 0.065 0.000 1.192 84 A CA -0.337 51.735 52.037 0.058 0.000 0.821 84 A CB 0.581 19.604 19.000 0.038 0.000 1.188 84 A HN 0.149 nan 8.150 nan 0.000 0.492 85 T N 1.561 116.145 114.554 0.050 0.000 2.907 85 T HA 0.624 4.982 4.350 0.013 0.000 0.284 85 T C -1.071 173.564 174.700 -0.109 0.000 1.004 85 T CA 0.051 62.187 62.100 0.060 0.000 1.063 85 T CB 0.687 69.651 68.868 0.160 0.000 0.992 85 T HN 0.491 nan 8.240 nan 0.000 0.483 86 F N 2.834 122.651 119.950 -0.221 0.000 2.573 86 F HA 0.625 5.159 4.527 0.012 0.000 0.316 86 F C -2.134 173.654 175.800 -0.020 0.000 1.148 86 F CA -1.523 56.274 58.000 -0.338 0.000 0.940 86 F CB 1.167 40.007 39.000 -0.267 0.000 1.214 86 F HN 0.378 nan 8.300 nan 0.000 0.448 87 F N 3.452 122.795 119.950 -1.013 0.000 2.508 87 F HA 0.882 5.416 4.527 0.011 0.000 0.325 87 F C 0.402 175.587 175.800 -1.025 0.000 1.090 87 F CA -1.584 56.025 58.000 -0.651 0.000 0.945 87 F CB 1.694 40.624 39.000 -0.117 0.000 1.156 87 F HN 0.648 nan 8.300 nan 0.000 0.463 88 G N 0.019 108.684 108.800 -0.225 0.000 2.506 88 G HA2 0.414 4.381 3.960 0.013 0.000 0.292 88 G HA3 0.414 4.381 3.960 0.013 0.000 0.292 88 G C -2.299 172.821 174.900 0.367 0.000 1.425 88 G CA -0.700 44.378 45.100 -0.037 0.000 0.788 88 G HN 0.786 nan 8.290 nan 0.000 0.490 89 C N 1.164 120.718 119.300 0.423 0.000 2.264 89 C HA 0.822 5.290 4.460 0.013 0.000 0.324 89 C C 0.388 175.547 174.990 0.281 0.000 1.267 89 C CA -0.709 58.562 59.018 0.422 0.000 1.618 89 C CB -1.748 26.256 27.740 0.441 0.000 2.278 89 C HN 0.628 nan 8.230 nan 0.000 0.499 90 I N 3.706 124.389 120.570 0.188 0.000 3.133 90 I HA 0.897 5.075 4.170 0.013 0.000 0.311 90 I C 0.545 176.691 176.117 0.048 0.000 1.072 90 I CA -0.694 60.642 61.300 0.059 0.000 1.015 90 I CB 1.427 39.353 38.000 -0.122 0.000 1.233 90 I HN 0.622 nan 8.210 nan 0.000 0.473 91 G N 1.461 110.273 108.800 0.021 0.000 2.488 91 G HA2 0.599 4.567 3.960 0.013 0.000 0.318 91 G HA3 0.599 4.567 3.960 0.013 0.000 0.318 91 G C -0.315 174.570 174.900 -0.025 0.000 1.188 91 G CA -0.892 44.213 45.100 0.008 0.000 0.944 91 G HN 0.591 nan 8.290 nan 0.000 0.495 92 I N 2.435 122.984 120.570 -0.034 0.000 2.224 92 I HA 0.224 4.402 4.170 0.013 0.000 0.293 92 I C -0.640 175.444 176.117 -0.055 0.000 1.155 92 I CA -0.255 61.018 61.300 -0.046 0.000 1.297 92 I CB -0.590 37.383 38.000 -0.044 0.000 1.487 92 I HN 0.559 nan 8.210 nan 0.000 0.564 93 D N 3.318 123.681 120.400 -0.062 0.000 2.768 93 D HA 0.155 4.803 4.640 0.013 0.000 0.327 93 D C 0.524 176.772 176.300 -0.087 0.000 1.302 93 D CA -0.856 53.087 54.000 -0.095 0.000 0.897 93 D CB 1.099 41.816 40.800 -0.138 0.000 1.420 93 D HN -0.038 nan 8.370 nan 0.000 0.494 94 K N -0.754 119.560 120.400 -0.142 0.000 1.987 94 K HA -0.153 4.175 4.320 0.013 0.000 0.216 94 K C 1.837 178.484 176.600 0.078 0.000 1.051 94 K CA 1.478 57.715 56.287 -0.082 0.000 0.942 94 K CB -0.380 32.020 32.500 -0.167 0.000 0.722 94 K HN 0.298 nan 8.250 nan 0.000 0.444 95 F N 0.784 120.672 119.950 -0.103 0.000 2.087 95 F HA -0.172 4.361 4.527 0.010 0.000 0.299 95 F C 2.555 178.293 175.800 -0.104 0.000 1.100 95 F CA 1.428 59.368 58.000 -0.100 0.000 1.226 95 F CB -1.691 37.264 39.000 -0.074 0.000 0.983 95 F HN 0.295 nan 8.300 nan 0.000 0.479 96 G N -0.868 107.987 108.800 0.092 0.000 2.446 96 G HA2 -0.310 3.658 3.960 0.013 0.000 0.217 96 G HA3 -0.310 3.658 3.960 0.013 0.000 0.217 96 G C 1.601 176.450 174.900 -0.085 0.000 1.168 96 G CA 1.102 46.175 45.100 -0.045 0.000 0.771 96 G HN 0.326 nan 8.290 nan 0.000 0.551 97 E N 0.495 120.673 120.200 -0.037 0.000 2.106 97 E HA -0.042 4.316 4.350 0.013 0.000 0.192 97 E C 2.502 179.081 176.600 -0.035 0.000 0.984 97 E CA 0.635 57.012 56.400 -0.038 0.000 0.806 97 E CB -0.302 29.382 29.700 -0.027 0.000 0.750 97 E HN 0.554 nan 8.360 nan 0.000 0.458 98 I N 0.099 120.658 120.570 -0.018 0.000 2.179 98 I HA -0.298 3.880 4.170 0.013 0.000 0.242 98 I C 2.293 178.377 176.117 -0.055 0.000 1.088 98 I CA 0.948 62.228 61.300 -0.033 0.000 1.357 98 I CB -0.366 37.617 38.000 -0.028 0.000 1.051 98 I HN 0.130 nan 8.210 nan 0.000 0.409 99 L N 0.483 121.659 121.223 -0.078 0.000 2.013 99 L HA -0.259 4.088 4.340 0.013 0.000 0.212 99 L C 2.609 179.435 176.870 -0.073 0.000 1.073 99 L CA 1.710 56.489 54.840 -0.102 0.000 0.753 99 L CB -0.625 41.335 42.059 -0.166 0.000 0.890 99 L HN 0.206 nan 8.230 nan 0.000 0.432 100 K N -0.326 120.006 120.400 -0.114 0.000 2.057 100 K HA -0.210 4.118 4.320 0.013 0.000 0.207 100 K C 2.217 178.844 176.600 0.045 0.000 1.049 100 K CA 1.360 57.661 56.287 0.023 0.000 0.931 100 K CB -0.211 32.291 32.500 0.003 0.000 0.714 100 K HN 0.149 nan 8.250 nan 0.000 0.440 101 R N 1.131 121.630 120.500 -0.003 0.000 2.073 101 R HA -0.124 4.224 4.340 0.013 0.000 0.234 101 R C 1.742 178.026 176.300 -0.028 0.000 1.134 101 R CA 1.450 57.543 56.100 -0.012 0.000 0.952 101 R CB 0.117 30.402 30.300 -0.025 0.000 0.850 101 R HN -0.069 nan 8.270 nan 0.000 0.433 102 K N 0.299 120.678 120.400 -0.036 0.000 2.148 102 K HA -0.049 4.279 4.320 0.013 0.000 0.204 102 K C 1.950 178.515 176.600 -0.058 0.000 1.050 102 K CA 1.310 57.562 56.287 -0.057 0.000 0.942 102 K CB -0.352 32.112 32.500 -0.061 0.000 0.724 102 K HN 0.310 nan 8.250 nan 0.000 0.446 103 A N 1.448 124.266 122.820 -0.004 0.000 1.902 103 A HA -0.074 4.254 4.320 0.013 0.000 0.217 103 A C 2.427 179.999 177.584 -0.019 0.000 1.181 103 A CA 2.026 54.073 52.037 0.017 0.000 0.623 103 A CB -0.608 18.493 19.000 0.168 0.000 0.818 103 A HN 0.280 nan 8.150 nan 0.000 0.443 104 A N 0.096 122.913 122.820 -0.005 0.000 1.858 104 A HA -0.199 4.129 4.320 0.013 0.000 0.216 104 A C 1.862 179.372 177.584 -0.123 0.000 1.190 104 A CA 1.646 53.669 52.037 -0.024 0.000 0.617 104 A CB -0.734 18.269 19.000 0.005 0.000 0.827 104 A HN 0.624 nan 8.150 nan 0.000 0.443 105 E N -0.234 119.872 120.200 -0.156 0.000 2.187 105 E HA -0.195 4.163 4.350 0.013 0.000 0.199 105 E C 1.917 178.214 176.600 -0.506 0.000 1.004 105 E CA 1.057 57.292 56.400 -0.274 0.000 0.813 105 E CB -0.308 29.289 29.700 -0.171 0.000 0.736 105 E HN 0.627 nan 8.360 nan 0.000 0.468 106 A N 0.486 123.107 122.820 -0.331 0.000 2.238 106 A HA -0.068 4.260 4.320 0.013 0.000 0.208 106 A C -0.052 177.392 177.584 -0.233 0.000 1.177 106 A CA 0.236 52.109 52.037 -0.273 0.000 0.804 106 A CB -0.274 18.643 19.000 -0.139 0.000 0.823 106 A HN 0.314 nan 8.150 nan 0.000 0.482 107 H N -2.194 116.812 119.070 -0.107 0.000 2.936 107 H HA -0.130 4.429 4.556 0.006 0.000 0.276 107 H C -0.271 175.023 175.328 -0.057 0.000 1.216 107 H CA 0.676 56.623 56.048 -0.169 0.000 1.132 107 H CB -2.588 26.946 29.762 -0.379 0.000 1.303 107 H HN 0.282 nan 8.280 nan 0.000 0.370 108 V N 1.080 121.015 119.914 0.035 0.000 2.465 108 V HA 0.075 4.202 4.120 0.013 0.000 0.279 108 V C 1.165 177.280 176.094 0.034 0.000 1.045 108 V CA -0.405 61.917 62.300 0.037 0.000 0.938 108 V CB 1.838 33.657 31.823 -0.006 0.000 0.986 108 V HN 0.186 nan 8.190 nan 0.000 0.467 109 D N 4.149 124.583 120.400 0.057 0.000 2.545 109 D HA 0.319 4.967 4.640 0.013 0.000 0.227 109 D C 0.376 176.648 176.300 -0.046 0.000 1.150 109 D CA 0.032 54.049 54.000 0.029 0.000 1.046 109 D CB 0.112 40.997 40.800 0.141 0.000 1.098 109 D HN 0.753 nan 8.370 nan 0.000 0.502 110 A N 4.072 126.806 122.820 -0.143 0.000 2.328 110 A HA 0.423 4.751 4.320 0.013 0.000 0.284 110 A C -0.432 176.884 177.584 -0.446 0.000 1.160 110 A CA -0.421 51.483 52.037 -0.220 0.000 0.818 110 A CB 0.461 19.354 19.000 -0.179 0.000 1.087 110 A HN 0.593 nan 8.150 nan 0.000 0.504 111 H N 1.890 120.925 119.070 -0.059 0.000 2.823 111 H HA 0.368 4.933 4.556 0.016 0.000 0.332 111 H C -1.617 173.685 175.328 -0.044 0.000 0.980 111 H CA 0.013 56.093 56.048 0.054 0.000 1.286 111 H CB 1.121 30.957 29.762 0.123 0.000 1.541 111 H HN 0.708 nan 8.280 nan 0.000 0.521 112 Y N 0.942 121.411 120.300 0.282 0.000 2.509 112 Y HA 0.164 4.719 4.550 0.009 0.000 0.341 112 Y C -0.256 175.712 175.900 0.112 0.000 1.038 112 Y CA -1.077 57.116 58.100 0.155 0.000 1.089 112 Y CB 1.825 40.372 38.460 0.145 0.000 1.241 112 Y HN 0.525 nan 8.280 nan 0.000 0.468 113 Y N 2.730 123.094 120.300 0.108 0.000 2.350 113 Y HA 0.313 4.871 4.550 0.014 0.000 0.340 113 Y C -0.502 175.480 175.900 0.136 0.000 1.006 113 Y CA -0.649 57.508 58.100 0.094 0.000 1.166 113 Y CB 0.529 38.972 38.460 -0.028 0.000 1.168 113 Y HN 0.554 nan 8.280 nan 0.000 0.502 114 E N 5.275 125.240 120.200 -0.392 0.000 2.199 114 E HA 0.377 4.735 4.350 0.013 0.000 0.269 114 E C -1.261 175.153 176.600 -0.309 0.000 0.899 114 E CA -1.069 55.210 56.400 -0.202 0.000 0.772 114 E CB 1.929 31.563 29.700 -0.109 0.000 1.155 114 E HN 0.571 nan 8.360 nan 0.000 0.408 115 Q N 0.886 120.625 119.800 -0.101 0.000 2.482 115 Q HA 0.372 4.720 4.340 0.013 0.000 0.286 115 Q C -0.472 175.526 176.000 -0.004 0.000 1.007 115 Q CA -0.822 54.959 55.803 -0.038 0.000 0.801 115 Q CB 0.539 29.334 28.738 0.095 0.000 1.455 115 Q HN 0.301 nan 8.270 nan 0.000 0.398 116 N N 0.126 118.826 118.700 -0.000 0.000 2.356 116 N HA -0.007 4.740 4.740 0.013 0.000 0.178 116 N C 0.147 175.661 175.510 0.006 0.000 1.075 116 N CA 0.491 53.538 53.050 -0.005 0.000 0.889 116 N CB 0.508 38.987 38.487 -0.013 0.000 0.999 116 N HN 0.583 nan 8.380 nan 0.000 0.464 117 E N 1.243 121.458 120.200 0.025 0.000 2.023 117 E HA -0.042 4.316 4.350 0.013 0.000 0.196 117 E C 0.562 177.175 176.600 0.021 0.000 1.003 117 E CA 1.186 57.601 56.400 0.025 0.000 0.809 117 E CB 0.029 29.753 29.700 0.040 0.000 0.755 117 E HN 0.269 nan 8.360 nan 0.000 0.449 118 Q N 0.719 120.540 119.800 0.035 0.000 2.245 118 Q HA 0.321 4.669 4.340 0.013 0.000 0.256 118 Q C -2.280 173.733 176.000 0.021 0.000 0.942 118 Q CA -2.174 53.646 55.803 0.030 0.000 0.896 118 Q CB 1.469 30.236 28.738 0.048 0.000 1.272 118 Q HN 0.115 nan 8.270 nan 0.000 0.442 119 P HA 0.069 nan 4.420 nan 0.000 0.278 119 P C -0.417 176.902 177.300 0.031 0.000 1.238 119 P CA -0.296 62.800 63.100 -0.007 0.000 0.794 119 P CB 0.572 32.252 31.700 -0.033 0.000 0.955 120 T N 1.912 116.497 114.554 0.052 0.000 2.923 120 T HA 0.140 4.497 4.350 0.013 0.000 0.304 120 T C 1.161 175.929 174.700 0.113 0.000 1.044 120 T CA 0.882 63.038 62.100 0.094 0.000 1.141 120 T CB -0.176 68.773 68.868 0.136 0.000 1.023 120 T HN 0.550 nan 8.240 nan 0.000 0.533 121 G N 2.607 111.457 108.800 0.083 0.000 2.594 121 G HA2 0.485 4.453 3.960 0.013 0.000 0.243 121 G HA3 0.485 4.453 3.960 0.013 0.000 0.243 121 G C 0.158 175.089 174.900 0.052 0.000 1.229 121 G CA -0.463 44.667 45.100 0.050 0.000 0.843 121 G HN 0.882 nan 8.290 nan 0.000 0.578 122 T N -3.006 111.558 114.554 0.016 0.000 2.883 122 T HA 0.549 4.907 4.350 0.013 0.000 0.296 122 T C -0.989 173.763 174.700 0.087 0.000 1.117 122 T CA -0.926 61.202 62.100 0.047 0.000 1.006 122 T CB 1.776 70.708 68.868 0.108 0.000 1.191 122 T HN 0.809 nan 8.240 nan 0.000 0.508 123 C N 1.619 120.993 119.300 0.123 0.000 2.535 123 C HA 0.859 5.326 4.460 0.013 0.000 0.319 123 C C 0.183 175.251 174.990 0.130 0.000 1.171 123 C CA -0.206 58.891 59.018 0.132 0.000 1.394 123 C CB -0.165 27.579 27.740 0.008 0.000 1.990 123 C HN 1.273 nan 8.230 nan 0.000 0.466 124 A N 3.855 126.733 122.820 0.097 0.000 2.310 124 A HA 0.809 5.137 4.320 0.013 0.000 0.299 124 A C -0.001 177.510 177.584 -0.123 0.000 1.147 124 A CA -0.041 51.928 52.037 -0.113 0.000 0.818 124 A CB 0.711 19.440 19.000 -0.453 0.000 1.096 124 A HN 1.810 nan 8.150 nan 0.000 0.495 125 A N 1.906 124.644 122.820 -0.138 0.000 2.709 125 A HA 0.492 4.819 4.320 0.013 0.000 0.332 125 A C -0.390 177.100 177.584 -0.157 0.000 1.241 125 A CA -0.315 51.651 52.037 -0.118 0.000 0.782 125 A CB -0.364 18.581 19.000 -0.092 0.000 1.109 125 A HN 0.814 nan 8.150 nan 0.000 0.472 126 C N 3.011 122.216 119.300 -0.158 0.000 2.459 126 C HA 0.318 4.786 4.460 0.013 0.000 0.358 126 C C 0.540 175.451 174.990 -0.132 0.000 1.162 126 C CA -0.181 58.727 59.018 -0.183 0.000 1.559 126 C CB -2.187 25.494 27.740 -0.098 0.000 2.132 126 C HN 0.624 nan 8.230 nan 0.000 0.536 127 I N 4.185 124.663 120.570 -0.154 0.000 2.342 127 I HA 0.386 4.564 4.170 0.013 0.000 0.291 127 I C 0.810 176.874 176.117 -0.088 0.000 1.010 127 I CA 0.667 61.906 61.300 -0.102 0.000 1.308 127 I CB 1.130 39.075 38.000 -0.093 0.000 1.400 127 I HN 0.657 nan 8.210 nan 0.000 0.488 128 T N 2.361 116.886 114.554 -0.050 0.000 2.879 128 T HA 0.717 5.074 4.350 0.013 0.000 0.290 128 T C 0.461 175.151 174.700 -0.017 0.000 0.993 128 T CA -0.215 61.868 62.100 -0.028 0.000 0.975 128 T CB 1.464 70.327 68.868 -0.008 0.000 0.981 128 T HN 1.094 nan 8.240 nan 0.000 0.439 129 G N 3.656 112.449 108.800 -0.012 0.000 2.660 129 G HA2 -0.305 3.663 3.960 0.013 0.000 0.321 129 G HA3 -0.305 3.663 3.960 0.013 0.000 0.321 129 G C 0.230 175.122 174.900 -0.014 0.000 1.246 129 G CA 0.750 45.845 45.100 -0.008 0.000 1.000 129 G HN 0.769 nan 8.290 nan 0.000 0.550 130 D N 2.015 122.408 120.400 -0.011 0.000 2.368 130 D HA 0.212 4.860 4.640 0.013 0.000 0.218 130 D C 0.673 176.965 176.300 -0.014 0.000 1.112 130 D CA 0.034 54.026 54.000 -0.014 0.000 0.834 130 D CB -0.161 40.633 40.800 -0.010 0.000 0.953 130 D HN 0.451 nan 8.370 nan 0.000 0.505 131 N N 0.408 119.100 118.700 -0.013 0.000 2.508 131 N HA 0.493 5.240 4.740 0.013 0.000 0.285 131 N C -0.286 175.212 175.510 -0.021 0.000 1.144 131 N CA -0.389 52.654 53.050 -0.011 0.000 0.978 131 N CB 1.417 39.902 38.487 -0.003 0.000 1.180 131 N HN -0.184 nan 8.380 nan 0.000 0.484 132 R N 0.237 120.726 120.500 -0.017 0.000 2.574 132 R HA 0.480 4.828 4.340 0.013 0.000 0.288 132 R C -1.345 174.947 176.300 -0.014 0.000 1.004 132 R CA -0.772 55.312 56.100 -0.027 0.000 0.895 132 R CB 2.035 32.317 30.300 -0.030 0.000 1.191 132 R HN 0.391 nan 8.270 nan 0.000 0.444 133 S N 4.330 120.015 115.700 -0.025 0.000 2.594 133 S HA 0.435 4.913 4.470 0.013 0.000 0.322 133 S C -0.481 174.097 174.600 -0.037 0.000 1.085 133 S CA -0.732 57.459 58.200 -0.015 0.000 1.116 133 S CB 0.343 63.538 63.200 -0.008 0.000 0.979 133 S HN 0.427 nan 8.310 nan 0.000 0.465 134 L N 5.370 126.586 121.223 -0.013 0.000 2.275 134 L HA 0.594 4.942 4.340 0.013 0.000 0.288 134 L C -1.095 175.760 176.870 -0.024 0.000 1.046 134 L CA -0.840 53.987 54.840 -0.021 0.000 0.805 134 L CB 1.085 43.147 42.059 0.005 0.000 1.193 134 L HN 0.534 nan 8.230 nan 0.000 0.426 135 I N 2.846 123.381 120.570 -0.059 0.000 2.439 135 I HA 0.460 4.637 4.170 0.013 0.000 0.283 135 I C 0.225 176.407 176.117 0.109 0.000 1.023 135 I CA -0.295 60.976 61.300 -0.049 0.000 1.100 135 I CB 1.744 39.625 38.000 -0.199 0.000 1.238 135 I HN 0.545 nan 8.210 nan 0.000 0.445 136 A N 4.213 127.076 122.820 0.073 0.000 2.274 136 A HA 0.594 4.922 4.320 0.013 0.000 0.309 136 A C -0.001 177.627 177.584 0.074 0.000 1.226 136 A CA -0.403 51.681 52.037 0.078 0.000 0.853 136 A CB 0.177 19.159 19.000 -0.030 0.000 1.146 136 A HN 0.670 nan 8.150 nan 0.000 0.518 137 N N 3.049 121.760 118.700 0.019 0.000 2.949 137 N HA 0.291 5.038 4.740 0.013 0.000 0.243 137 N C 0.766 176.224 175.510 -0.087 0.000 1.113 137 N CA -0.402 52.557 53.050 -0.153 0.000 0.980 137 N CB -0.141 37.963 38.487 -0.638 0.000 1.256 137 N HN 0.617 nan 8.380 nan 0.000 0.508 138 L N 1.811 123.023 121.223 -0.019 0.000 2.081 138 L HA -0.203 4.145 4.340 0.013 0.000 0.212 138 L C 1.924 178.811 176.870 0.028 0.000 1.080 138 L CA 1.058 55.913 54.840 0.025 0.000 0.754 138 L CB -1.125 40.970 42.059 0.060 0.000 0.893 138 L HN 0.628 nan 8.230 nan 0.000 0.433 139 A N 0.497 123.317 122.820 0.000 0.000 5.264 139 A HA -0.478 3.849 4.320 0.013 0.000 0.342 139 A C 2.046 179.661 177.584 0.051 0.000 1.706 139 A CA 2.548 54.589 52.037 0.006 0.000 0.706 139 A CB -1.915 17.073 19.000 -0.019 0.000 1.455 139 A HN 0.462 nan 8.150 nan 0.000 0.402 140 A N -1.379 121.480 122.820 0.065 0.000 1.978 140 A HA 0.189 4.517 4.320 0.013 0.000 0.220 140 A C 2.657 180.334 177.584 0.154 0.000 1.170 140 A CA 2.933 55.034 52.037 0.106 0.000 0.636 140 A CB -1.312 17.749 19.000 0.103 0.000 0.810 140 A HN 2.387 nan 8.150 nan 0.000 0.448 141 A N -0.267 122.643 122.820 0.151 0.000 2.131 141 A HA -0.198 4.130 4.320 0.013 0.000 0.220 141 A C 1.825 179.549 177.584 0.234 0.000 1.158 141 A CA 1.503 53.666 52.037 0.210 0.000 0.665 141 A CB -0.790 18.319 19.000 0.181 0.000 0.795 141 A HN 0.729 nan 8.150 nan 0.000 0.460 142 N N -0.500 118.296 118.700 0.160 0.000 2.398 142 N HA -0.057 4.691 4.740 0.013 0.000 0.188 142 N C 0.683 176.262 175.510 0.115 0.000 1.122 142 N CA 0.784 53.908 53.050 0.124 0.000 0.866 142 N CB -0.087 38.449 38.487 0.082 0.000 0.970 142 N HN 0.583 nan 8.380 nan 0.000 0.462 143 C N -0.025 119.362 119.300 0.144 0.000 2.693 143 C HA 0.223 4.691 4.460 0.013 0.000 0.286 143 C C 0.619 175.629 174.990 0.035 0.000 1.277 143 C CA -1.029 58.043 59.018 0.091 0.000 1.705 143 C CB -2.653 25.154 27.740 0.110 0.000 1.879 143 C HN 0.276 nan 8.230 nan 0.000 0.607 144 Y N 3.235 123.555 120.300 0.034 0.000 2.587 144 Y HA 0.288 4.845 4.550 0.012 0.000 0.344 144 Y C 0.373 176.248 175.900 -0.042 0.000 1.061 144 Y CA 0.767 58.881 58.100 0.023 0.000 1.370 144 Y CB 0.164 38.784 38.460 0.267 0.000 1.163 144 Y HN 0.174 nan 8.280 nan 0.000 0.527 145 K N 6.448 126.486 120.400 -0.602 0.000 2.270 145 K HA 0.160 4.488 4.320 0.013 0.000 0.255 145 K C 0.587 176.937 176.600 -0.417 0.000 0.936 145 K CA -0.740 55.331 56.287 -0.359 0.000 0.809 145 K CB 1.928 34.235 32.500 -0.322 0.000 1.131 145 K HN 0.751 nan 8.250 nan 0.000 0.427 146 K N 1.513 121.840 120.400 -0.122 0.000 2.155 146 K HA -0.115 4.212 4.320 0.013 0.000 0.203 146 K C 1.150 177.700 176.600 -0.084 0.000 1.052 146 K CA 1.173 57.457 56.287 -0.005 0.000 0.948 146 K CB 0.167 32.717 32.500 0.083 0.000 0.728 146 K HN 0.529 nan 8.250 nan 0.000 0.448 147 E N 2.830 122.960 120.200 -0.117 0.000 2.274 147 E HA -0.182 4.175 4.350 0.013 0.000 0.194 147 E C 0.923 177.451 176.600 -0.120 0.000 0.996 147 E CA 1.037 57.370 56.400 -0.111 0.000 0.840 147 E CB -0.074 29.569 29.700 -0.096 0.000 0.772 147 E HN 0.683 nan 8.360 nan 0.000 0.491 148 K N -0.862 119.425 120.400 -0.188 0.000 2.440 148 K HA 0.178 4.506 4.320 0.013 0.000 0.206 148 K C 1.088 177.633 176.600 -0.093 0.000 1.025 148 K CA -0.125 56.062 56.287 -0.166 0.000 1.135 148 K CB 0.341 32.702 32.500 -0.232 0.000 0.856 148 K HN 0.093 nan 8.250 nan 0.000 0.502 149 H N -0.471 118.475 119.070 -0.207 0.000 1.754 149 H HA -0.014 4.549 4.556 0.012 0.000 0.125 149 H C 1.118 176.436 175.328 -0.018 0.000 1.153 149 H CA 0.129 56.114 56.048 -0.105 0.000 0.855 149 H CB 0.148 29.799 29.762 -0.185 0.000 0.500 149 H HN 0.124 nan 8.280 nan 0.000 0.250 150 L N 2.697 124.047 121.223 0.211 0.000 2.083 150 L HA -0.049 4.299 4.340 0.013 0.000 0.209 150 L C 1.037 178.023 176.870 0.194 0.000 1.083 150 L CA 2.295 57.364 54.840 0.382 0.000 0.752 150 L CB -0.586 41.816 42.059 0.572 0.000 0.899 150 L HN 0.281 nan 8.230 nan 0.000 0.433 151 D N -0.278 120.128 120.400 0.011 0.000 2.349 151 D HA 0.066 4.714 4.640 0.013 0.000 0.224 151 D C 0.605 176.861 176.300 -0.073 0.000 1.029 151 D CA 0.227 54.163 54.000 -0.107 0.000 0.879 151 D CB -0.051 40.654 40.800 -0.158 0.000 0.906 151 D HN 0.317 nan 8.370 nan 0.000 0.528 152 L N 1.065 122.250 121.223 -0.064 0.000 2.371 152 L HA 0.133 4.481 4.340 0.013 0.000 0.272 152 L C 1.974 178.833 176.870 -0.018 0.000 1.124 152 L CA -0.351 54.446 54.840 -0.072 0.000 0.816 152 L CB 1.361 43.343 42.059 -0.129 0.000 1.129 152 L HN -0.114 nan 8.230 nan 0.000 0.448 153 E N 3.012 123.212 120.200 -0.000 0.000 2.070 153 E HA -0.281 4.077 4.350 0.013 0.000 0.197 153 E C 1.796 178.402 176.600 0.010 0.000 1.004 153 E CA 2.301 58.727 56.400 0.044 0.000 0.805 153 E CB 0.147 29.863 29.700 0.026 0.000 0.744 153 E HN 0.719 nan 8.360 nan 0.000 0.451 154 K N 0.064 120.433 120.400 -0.051 0.000 2.152 154 K HA -0.150 4.177 4.320 0.013 0.000 0.206 154 K C 1.621 178.132 176.600 -0.148 0.000 1.048 154 K CA 1.967 58.200 56.287 -0.090 0.000 0.933 154 K CB -0.267 32.171 32.500 -0.104 0.000 0.721 154 K HN 0.162 nan 8.250 nan 0.000 0.447 155 N N 0.083 118.666 118.700 -0.195 0.000 2.182 155 N HA -0.076 4.671 4.740 0.013 0.000 0.186 155 N C 1.390 176.914 175.510 0.023 0.000 1.036 155 N CA 0.824 53.716 53.050 -0.264 0.000 0.850 155 N CB -0.335 37.779 38.487 -0.621 0.000 1.010 155 N HN 0.285 nan 8.380 nan 0.000 0.432 156 W N 2.375 123.612 121.300 -0.105 0.000 2.364 156 W HA -0.153 4.514 4.660 0.013 0.000 0.281 156 W C 1.747 178.197 176.519 -0.116 0.000 1.219 156 W CA 0.958 58.246 57.345 -0.095 0.000 1.220 156 W CB -0.115 29.281 29.460 -0.107 0.000 1.127 156 W HN 0.146 nan 8.180 nan 0.000 0.556 157 M N 0.554 120.079 119.600 -0.125 0.000 2.229 157 M HA -0.211 4.277 4.480 0.013 0.000 0.264 157 M C 1.853 178.020 176.300 -0.222 0.000 1.063 157 M CA 1.516 56.708 55.300 -0.179 0.000 1.114 157 M CB -0.618 31.950 32.600 -0.054 0.000 1.387 157 M HN -0.004 nan 8.290 nan 0.000 0.420 158 L N -0.365 120.773 121.223 -0.142 0.000 2.141 158 L HA -0.148 4.199 4.340 0.013 0.000 0.209 158 L C 2.317 179.048 176.870 -0.231 0.000 1.094 158 L CA 0.576 55.376 54.840 -0.066 0.000 0.763 158 L CB -0.624 41.524 42.059 0.148 0.000 0.908 158 L HN 0.163 nan 8.230 nan 0.000 0.437 159 V N -0.407 119.179 119.914 -0.547 0.000 2.667 159 V HA -0.180 3.948 4.120 0.013 0.000 0.252 159 V C 2.299 177.918 176.094 -0.791 0.000 1.065 159 V CA 1.359 63.070 62.300 -0.981 0.000 1.083 159 V CB -0.324 30.596 31.823 -1.505 0.000 0.692 159 V HN 0.426 nan 8.190 nan 0.000 0.468 160 E N -0.047 119.714 120.200 -0.732 0.000 2.358 160 E HA -0.119 4.238 4.350 0.013 0.000 0.195 160 E C 2.047 178.549 176.600 -0.163 0.000 1.010 160 E CA 0.489 56.618 56.400 -0.451 0.000 0.856 160 E CB 0.033 29.503 29.700 -0.383 0.000 0.795 160 E HN 0.623 nan 8.360 nan 0.000 0.504 161 K N 0.789 121.095 120.400 -0.157 0.000 2.228 161 K HA 0.077 4.405 4.320 0.013 0.000 0.202 161 K C 1.063 177.653 176.600 -0.015 0.000 1.051 161 K CA 0.220 56.474 56.287 -0.056 0.000 0.960 161 K CB 0.101 32.582 32.500 -0.032 0.000 0.743 161 K HN -0.070 nan 8.250 nan 0.000 0.458 162 A N 1.768 124.576 122.820 -0.022 0.000 2.498 162 A HA 0.029 4.357 4.320 0.013 0.000 0.239 162 A C 0.905 178.527 177.584 0.063 0.000 1.068 162 A CA 0.014 52.079 52.037 0.048 0.000 0.766 162 A CB 0.420 19.481 19.000 0.102 0.000 1.003 162 A HN 0.100 nan 8.150 nan 0.000 0.497 163 R N 0.684 121.228 120.500 0.072 0.000 2.175 163 R HA 0.212 4.560 4.340 0.013 0.000 0.202 163 R C -0.227 176.130 176.300 0.094 0.000 1.018 163 R CA 0.739 56.880 56.100 0.069 0.000 1.029 163 R CB -0.055 30.277 30.300 0.053 0.000 0.959 163 R HN 0.525 nan 8.270 nan 0.000 0.480 164 V N 0.261 120.242 119.914 0.111 0.000 2.656 164 V HA 0.352 4.480 4.120 0.013 0.000 0.307 164 V C -0.544 175.654 176.094 0.172 0.000 1.051 164 V CA -0.885 61.495 62.300 0.133 0.000 0.893 164 V CB 2.653 34.542 31.823 0.109 0.000 0.999 164 V HN 0.071 nan 8.190 nan 0.000 0.426 165 C N 4.073 123.491 119.300 0.197 0.000 2.455 165 C HA 0.755 5.223 4.460 0.013 0.000 0.320 165 C C -0.981 174.056 174.990 0.080 0.000 1.226 165 C CA -0.769 58.388 59.018 0.231 0.000 1.569 165 C CB 1.203 29.195 27.740 0.420 0.000 2.200 165 C HN 0.830 nan 8.230 nan 0.000 0.491 166 Y N 3.723 123.945 120.300 -0.130 0.000 2.421 166 Y HA 0.815 5.372 4.550 0.012 0.000 0.339 166 Y C -1.040 174.727 175.900 -0.221 0.000 0.996 166 Y CA -1.480 56.500 58.100 -0.200 0.000 1.046 166 Y CB 0.818 39.212 38.460 -0.109 0.000 1.226 166 Y HN 0.615 nan 8.280 nan 0.000 0.445 167 I N 5.175 125.178 120.570 -0.944 0.000 2.607 167 I HA 0.585 4.763 4.170 0.013 0.000 0.290 167 I C -0.500 175.104 176.117 -0.854 0.000 1.129 167 I CA -1.211 59.627 61.300 -0.770 0.000 1.042 167 I CB 1.834 39.690 38.000 -0.240 0.000 1.242 167 I HN 0.812 nan 8.210 nan 0.000 0.421 168 A N 3.367 125.791 122.820 -0.660 0.000 2.371 168 A HA 0.539 4.867 4.320 0.013 0.000 0.257 168 A C 1.346 178.857 177.584 -0.122 0.000 1.089 168 A CA 0.338 52.187 52.037 -0.313 0.000 0.794 168 A CB 0.575 19.536 19.000 -0.065 0.000 1.029 168 A HN 1.026 nan 8.150 nan 0.000 0.488 169 G N 0.289 108.980 108.800 -0.182 0.000 2.485 169 G HA2 -0.213 3.755 3.960 0.013 0.000 0.221 169 G HA3 -0.213 3.755 3.960 0.013 0.000 0.221 169 G C 1.110 175.933 174.900 -0.130 0.000 1.115 169 G CA 1.126 46.125 45.100 -0.169 0.000 0.751 169 G HN 0.701 nan 8.290 nan 0.000 0.567 170 F N -0.607 119.315 119.950 -0.046 0.000 2.184 170 F HA -0.108 4.427 4.527 0.013 0.000 0.301 170 F C 2.198 178.055 175.800 0.094 0.000 1.076 170 F CA 0.706 58.707 58.000 0.001 0.000 1.295 170 F CB -0.249 38.784 39.000 0.055 0.000 1.026 170 F HN 0.143 nan 8.300 nan 0.000 0.494 171 F N 0.564 120.577 119.950 0.105 0.000 2.365 171 F HA -0.096 4.439 4.527 0.014 0.000 0.300 171 F C 1.888 177.722 175.800 0.056 0.000 1.090 171 F CA 0.848 58.886 58.000 0.062 0.000 1.408 171 F CB -0.589 38.416 39.000 0.008 0.000 1.060 171 F HN -0.144 nan 8.300 nan 0.000 0.534 172 L N -0.370 120.890 121.223 0.062 0.000 2.127 172 L HA -0.244 4.103 4.340 0.013 0.000 0.211 172 L C 2.375 179.225 176.870 -0.034 0.000 1.089 172 L CA 1.864 56.713 54.840 0.016 0.000 0.757 172 L CB -1.429 40.681 42.059 0.085 0.000 0.899 172 L HN 0.242 nan 8.230 nan 0.000 0.434 173 T N -4.080 110.368 114.554 -0.176 0.000 3.163 173 T HA 0.020 4.377 4.350 0.013 0.000 0.260 173 T C 1.356 176.041 174.700 -0.026 0.000 1.156 173 T CA 0.605 62.597 62.100 -0.179 0.000 1.072 173 T CB 0.099 68.722 68.868 -0.408 0.000 0.937 173 T HN 0.130 nan 8.240 nan 0.000 0.528 174 V N -0.676 119.139 119.914 -0.163 0.000 2.948 174 V HA 0.419 4.546 4.120 0.013 0.000 0.234 174 V C 1.061 176.975 176.094 -0.300 0.000 1.205 174 V CA 0.256 62.420 62.300 -0.227 0.000 1.234 174 V CB 0.735 32.394 31.823 -0.273 0.000 1.020 174 V HN 0.437 nan 8.190 nan 0.000 0.491 175 S N 0.157 115.527 115.700 -0.549 0.000 2.440 175 S HA 0.368 4.846 4.470 0.013 0.000 0.142 175 S C -2.167 172.333 174.600 -0.166 0.000 1.578 175 S CA -0.787 57.226 58.200 -0.313 0.000 1.260 175 S CB 1.193 64.232 63.200 -0.268 0.000 1.407 175 S HN 0.169 nan 8.310 nan 0.000 0.392 176 P HA -0.091 nan 4.420 nan 0.000 0.218 176 P C 0.972 178.311 177.300 0.065 0.000 1.148 176 P CA 1.139 64.264 63.100 0.042 0.000 0.822 176 P CB 0.228 31.973 31.700 0.075 0.000 0.784 177 E N -0.281 119.947 120.200 0.046 0.000 2.085 177 E HA -0.137 4.220 4.350 0.013 0.000 0.194 177 E C 2.092 178.745 176.600 0.088 0.000 0.994 177 E CA 1.737 58.165 56.400 0.048 0.000 0.801 177 E CB -1.113 28.602 29.700 0.024 0.000 0.743 177 E HN 0.250 nan 8.360 nan 0.000 0.453 178 S N 0.257 116.052 115.700 0.158 0.000 2.368 178 S HA -0.108 4.370 4.470 0.013 0.000 0.224 178 S C 2.206 176.983 174.600 0.294 0.000 1.029 178 S CA 1.037 59.405 58.200 0.280 0.000 0.988 178 S CB -0.369 63.126 63.200 0.492 0.000 0.838 178 S HN 0.060 nan 8.310 nan 0.000 0.462 179 V N 2.258 122.342 119.914 0.284 0.000 2.407 179 V HA -0.156 3.971 4.120 0.013 0.000 0.248 179 V C 2.239 178.435 176.094 0.171 0.000 1.055 179 V CA 1.476 63.968 62.300 0.320 0.000 1.049 179 V CB -0.834 31.176 31.823 0.311 0.000 0.662 179 V HN 0.381 nan 8.190 nan 0.000 0.455 180 L N -0.343 120.928 121.223 0.081 0.000 2.027 180 L HA -0.191 4.156 4.340 0.013 0.000 0.206 180 L C 2.612 179.431 176.870 -0.085 0.000 1.074 180 L CA 1.986 56.794 54.840 -0.053 0.000 0.745 180 L CB -0.550 41.500 42.059 -0.015 0.000 0.898 180 L HN 0.286 nan 8.230 nan 0.000 0.433 181 K N -0.077 120.325 120.400 0.005 0.000 2.015 181 K HA -0.239 4.089 4.320 0.013 0.000 0.216 181 K C 1.902 178.600 176.600 0.164 0.000 1.052 181 K CA 2.372 58.672 56.287 0.021 0.000 0.937 181 K CB -0.232 32.265 32.500 -0.004 0.000 0.719 181 K HN 0.069 nan 8.250 nan 0.000 0.446 182 V N 1.060 121.118 119.914 0.240 0.000 2.220 182 V HA -0.307 3.820 4.120 0.013 0.000 0.246 182 V C 2.469 178.581 176.094 0.030 0.000 1.049 182 V CA 2.149 64.627 62.300 0.296 0.000 1.003 182 V CB -1.160 30.912 31.823 0.416 0.000 0.634 182 V HN 0.590 nan 8.190 nan 0.000 0.444 183 A N -0.508 122.037 122.820 -0.458 0.000 1.884 183 A HA -0.370 3.957 4.320 0.013 0.000 0.219 183 A C 2.283 179.438 177.584 -0.716 0.000 1.197 183 A CA 2.489 53.800 52.037 -1.210 0.000 0.637 183 A CB -1.110 17.124 19.000 -1.277 0.000 0.827 183 A HN 0.735 nan 8.150 nan 0.000 0.450 184 H N -1.226 117.421 119.070 -0.705 0.000 2.352 184 H HA -0.229 4.334 4.556 0.013 0.000 0.299 184 H C 2.045 177.283 175.328 -0.150 0.000 1.097 184 H CA 2.398 58.110 56.048 -0.560 0.000 1.311 184 H CB -0.428 29.097 29.762 -0.395 0.000 1.377 184 H HN 0.792 nan 8.280 nan 0.000 0.504 185 H N 0.264 119.372 119.070 0.063 0.000 2.353 185 H HA -0.051 4.513 4.556 0.013 0.000 0.300 185 H C 2.273 177.627 175.328 0.043 0.000 1.090 185 H CA 2.171 58.311 56.048 0.154 0.000 1.327 185 H CB -0.291 29.661 29.762 0.316 0.000 1.383 185 H HN 0.393 nan 8.280 nan 0.000 0.508 186 A N -0.393 122.447 122.820 0.033 0.000 1.883 186 A HA -0.222 4.106 4.320 0.013 0.000 0.217 186 A C 2.625 180.182 177.584 -0.045 0.000 1.186 186 A CA 1.928 53.986 52.037 0.035 0.000 0.624 186 A CB -1.342 17.756 19.000 0.163 0.000 0.822 186 A HN 0.517 nan 8.150 nan 0.000 0.444 187 S N -0.632 115.023 115.700 -0.074 0.000 2.378 187 S HA -0.228 4.249 4.470 0.013 0.000 0.221 187 S C 1.916 176.454 174.600 -0.104 0.000 1.037 187 S CA 1.737 59.904 58.200 -0.055 0.000 1.069 187 S CB -0.466 62.712 63.200 -0.037 0.000 1.006 187 S HN 0.651 nan 8.310 nan 0.000 0.423 188 E N 0.505 120.600 120.200 -0.174 0.000 2.233 188 E HA -0.152 4.206 4.350 0.013 0.000 0.199 188 E C 1.102 177.634 176.600 -0.112 0.000 1.004 188 E CA 1.022 57.352 56.400 -0.116 0.000 0.819 188 E CB -0.200 29.470 29.700 -0.050 0.000 0.738 188 E HN 0.488 nan 8.360 nan 0.000 0.478 189 N N 0.271 118.863 118.700 -0.179 0.000 2.187 189 N HA -0.017 4.731 4.740 0.013 0.000 0.212 189 N C -0.220 175.242 175.510 -0.081 0.000 1.152 189 N CA 0.007 52.963 53.050 -0.156 0.000 0.872 189 N CB 0.608 38.920 38.487 -0.291 0.000 1.025 189 N HN 0.055 nan 8.380 nan 0.000 0.514 190 N N 1.138 119.804 118.700 -0.056 0.000 2.740 190 N HA -0.173 4.575 4.740 0.013 0.000 0.248 190 N C -0.687 174.830 175.510 0.011 0.000 1.062 190 N CA 0.508 53.550 53.050 -0.013 0.000 0.704 190 N CB -0.617 37.865 38.487 -0.008 0.000 0.968 190 N HN 0.180 nan 8.380 nan 0.000 0.547 191 R N -0.171 120.344 120.500 0.024 0.000 2.607 191 R HA 0.635 4.983 4.340 0.013 0.000 0.261 191 R C 0.176 176.544 176.300 0.113 0.000 1.051 191 R CA -0.628 55.513 56.100 0.068 0.000 1.110 191 R CB 0.545 30.901 30.300 0.093 0.000 1.158 191 R HN 0.249 nan 8.270 nan 0.000 0.543 192 I N 1.642 122.289 120.570 0.128 0.000 2.337 192 I HA 0.186 4.364 4.170 0.013 0.000 0.291 192 I C -0.534 175.720 176.117 0.228 0.000 1.046 192 I CA 0.088 61.476 61.300 0.147 0.000 1.324 192 I CB 0.379 38.442 38.000 0.105 0.000 1.409 192 I HN 0.307 nan 8.210 nan 0.000 0.494 193 F N 7.042 127.047 119.950 0.092 0.000 2.427 193 F HA 0.590 5.125 4.527 0.013 0.000 0.346 193 F C 0.337 176.202 175.800 0.107 0.000 1.120 193 F CA -0.288 57.786 58.000 0.124 0.000 1.033 193 F CB 1.125 40.206 39.000 0.136 0.000 1.126 193 F HN 0.504 nan 8.300 nan 0.000 0.462 194 T N 4.932 119.216 114.554 -0.451 0.000 2.907 194 T HA 0.773 5.131 4.350 0.013 0.000 0.292 194 T C -1.498 173.018 174.700 -0.306 0.000 1.043 194 T CA -0.772 61.197 62.100 -0.219 0.000 1.003 194 T CB 1.887 70.802 68.868 0.078 0.000 1.084 194 T HN 0.757 nan 8.240 nan 0.000 0.483 195 L N 1.432 122.645 121.223 -0.017 0.000 2.409 195 L HA 0.718 5.066 4.340 0.013 0.000 0.255 195 L C -1.463 175.559 176.870 0.254 0.000 1.027 195 L CA -0.643 54.204 54.840 0.012 0.000 0.834 195 L CB 2.448 44.508 42.059 0.003 0.000 1.426 195 L HN 0.864 nan 8.230 nan 0.000 0.411 196 N N 2.023 120.804 118.700 0.135 0.000 2.319 196 N HA 0.400 5.148 4.740 0.013 0.000 0.305 196 N C 0.280 175.742 175.510 -0.079 0.000 1.103 196 N CA -0.453 52.674 53.050 0.128 0.000 0.815 196 N CB 2.112 40.688 38.487 0.148 0.000 1.288 196 N HN 0.801 nan 8.380 nan 0.000 0.493 197 L N 1.673 122.833 121.223 -0.106 0.000 2.313 197 L HA -0.094 4.253 4.340 0.013 0.000 0.214 197 L C 1.266 177.908 176.870 -0.381 0.000 1.119 197 L CA 0.487 55.198 54.840 -0.214 0.000 0.809 197 L CB -0.205 41.746 42.059 -0.181 0.000 0.933 197 L HN 0.681 nan 8.230 nan 0.000 0.449 198 S N -1.105 114.339 115.700 -0.427 0.000 1.728 198 S HA -0.314 4.164 4.470 0.013 0.000 0.226 198 S C 0.471 174.629 174.600 -0.737 0.000 0.868 198 S CA 1.653 59.359 58.200 -0.823 0.000 1.531 198 S CB -0.877 61.285 63.200 -1.729 0.000 2.005 198 S HN 0.689 nan 8.310 nan 0.000 0.534 199 A N -0.382 122.016 122.820 -0.704 0.000 2.581 199 A HA 0.720 5.048 4.320 0.013 0.000 0.290 199 A C -2.800 174.551 177.584 -0.389 0.000 1.119 199 A CA -0.691 51.068 52.037 -0.464 0.000 0.670 199 A CB 0.429 19.116 19.000 -0.521 0.000 1.280 199 A HN 0.098 nan 8.150 nan 0.000 0.425 200 P HA 0.023 nan 4.420 nan 0.000 0.218 200 P C 1.340 178.541 177.300 -0.163 0.000 1.152 200 P CA 1.367 64.383 63.100 -0.140 0.000 0.826 200 P CB -0.144 31.529 31.700 -0.046 0.000 0.790 201 F N -1.141 118.760 119.950 -0.081 0.000 2.269 201 F HA -0.114 4.421 4.527 0.012 0.000 0.301 201 F C 1.734 177.529 175.800 -0.009 0.000 1.082 201 F CA 0.914 58.830 58.000 -0.139 0.000 1.360 201 F CB -1.714 37.393 39.000 0.179 0.000 1.041 201 F HN -0.211 nan 8.300 nan 0.000 0.512 202 I N 0.689 121.044 120.570 -0.357 0.000 2.179 202 I HA -0.244 3.933 4.170 0.013 0.000 0.242 202 I C 2.371 178.535 176.117 0.079 0.000 1.088 202 I CA 1.525 62.773 61.300 -0.087 0.000 1.357 202 I CB -1.430 36.339 38.000 -0.386 0.000 1.051 202 I HN 0.251 nan 8.210 nan 0.000 0.409 203 S N 0.089 115.764 115.700 -0.042 0.000 2.481 203 S HA -0.107 4.371 4.470 0.013 0.000 0.231 203 S C 1.804 176.355 174.600 -0.082 0.000 0.996 203 S CA 0.761 58.970 58.200 0.016 0.000 0.942 203 S CB -0.013 63.230 63.200 0.072 0.000 0.768 203 S HN 0.529 nan 8.310 nan 0.000 0.520 204 Q N -0.738 118.911 119.800 -0.251 0.000 2.259 204 Q HA 0.167 4.514 4.340 0.013 0.000 0.201 204 Q C 0.757 176.592 176.000 -0.275 0.000 0.938 204 Q CA 0.833 56.368 55.803 -0.445 0.000 0.872 204 Q CB 0.051 28.219 28.738 -0.950 0.000 0.971 204 Q HN 0.543 nan 8.270 nan 0.000 0.494 205 F N -2.289 117.741 119.950 0.133 0.000 2.724 205 F HA 0.201 4.736 4.527 0.012 0.000 0.306 205 F C 0.399 175.986 175.800 -0.354 0.000 1.100 205 F CA -0.391 57.559 58.000 -0.084 0.000 1.255 205 F CB 0.377 39.333 39.000 -0.073 0.000 1.072 205 F HN -0.045 nan 8.300 nan 0.000 0.589 206 Y N 0.704 121.139 120.300 0.225 0.000 2.716 206 Y HA 0.228 4.786 4.550 0.014 0.000 0.260 206 Y C 1.588 177.557 175.900 0.115 0.000 1.141 206 Y CA -1.129 57.075 58.100 0.173 0.000 1.168 206 Y CB -0.386 38.184 38.460 0.184 0.000 1.189 206 Y HN 0.025 nan 8.280 nan 0.000 0.549 207 K N -0.005 120.484 120.400 0.149 0.000 2.211 207 K HA -0.180 4.147 4.320 0.013 0.000 0.203 207 K C 1.610 178.278 176.600 0.113 0.000 1.050 207 K CA 1.622 57.981 56.287 0.120 0.000 0.945 207 K CB 0.079 32.607 32.500 0.047 0.000 0.732 207 K HN 0.379 nan 8.250 nan 0.000 0.451 208 E N 1.634 121.892 120.200 0.097 0.000 2.023 208 E HA -0.182 4.176 4.350 0.013 0.000 0.196 208 E C 1.679 178.352 176.600 0.120 0.000 1.003 208 E CA 1.990 58.443 56.400 0.089 0.000 0.809 208 E CB 0.041 29.779 29.700 0.064 0.000 0.755 208 E HN 0.450 nan 8.360 nan 0.000 0.449 209 S N 0.940 116.732 115.700 0.153 0.000 2.402 209 S HA -0.151 4.326 4.470 0.013 0.000 0.229 209 S C 1.944 176.650 174.600 0.176 0.000 1.021 209 S CA 0.898 59.198 58.200 0.167 0.000 0.974 209 S CB -0.286 63.029 63.200 0.192 0.000 0.800 209 S HN 0.279 nan 8.310 nan 0.000 0.484 210 L N 0.966 122.302 121.223 0.188 0.000 2.093 210 L HA 0.092 4.440 4.340 0.013 0.000 0.208 210 L C 2.059 179.043 176.870 0.190 0.000 1.085 210 L CA 1.614 56.562 54.840 0.182 0.000 0.755 210 L CB -0.524 41.645 42.059 0.185 0.000 0.904 210 L HN 0.139 nan 8.230 nan 0.000 0.435 211 M N -0.525 119.181 119.600 0.178 0.000 2.254 211 M HA -0.118 4.369 4.480 0.013 0.000 0.265 211 M C 2.231 178.618 176.300 0.146 0.000 1.066 211 M CA 1.296 56.695 55.300 0.164 0.000 1.123 211 M CB -0.977 31.697 32.600 0.125 0.000 1.388 211 M HN 0.307 nan 8.290 nan 0.000 0.425 212 K N 0.039 120.528 120.400 0.148 0.000 2.148 212 K HA -0.055 4.272 4.320 0.013 0.000 0.204 212 K C 1.678 178.408 176.600 0.216 0.000 1.050 212 K CA 0.885 57.267 56.287 0.157 0.000 0.942 212 K CB 0.324 32.910 32.500 0.143 0.000 0.724 212 K HN 0.133 nan 8.250 nan 0.000 0.446 213 V N 0.756 120.804 119.914 0.225 0.000 2.725 213 V HA -0.126 4.002 4.120 0.013 0.000 0.247 213 V C 2.100 178.368 176.094 0.290 0.000 1.058 213 V CA 0.918 63.391 62.300 0.288 0.000 1.080 213 V CB -0.156 31.827 31.823 0.266 0.000 0.713 213 V HN 0.339 nan 8.190 nan 0.000 0.465 214 M N 1.121 120.847 119.600 0.209 0.000 2.143 214 M HA -0.137 4.351 4.480 0.013 0.000 0.258 214 M C -0.585 175.774 176.300 0.098 0.000 1.071 214 M CA 2.396 57.796 55.300 0.166 0.000 1.088 214 M CB -1.351 31.352 32.600 0.172 0.000 1.360 214 M HN 0.189 nan 8.290 nan 0.000 0.404 215 P HA -0.098 nan 4.420 nan 0.000 0.230 215 P C 0.339 177.470 177.300 -0.281 0.000 1.158 215 P CA 1.307 64.299 63.100 -0.180 0.000 0.769 215 P CB -0.232 31.276 31.700 -0.319 0.000 0.807 216 Y N -2.257 118.067 120.300 0.040 0.000 2.457 216 Y HA 0.106 4.663 4.550 0.013 0.000 0.263 216 Y C 0.854 176.838 175.900 0.139 0.000 1.164 216 Y CA -0.330 57.768 58.100 -0.002 0.000 1.274 216 Y CB 0.274 38.641 38.460 -0.154 0.000 1.097 216 Y HN -0.358 nan 8.280 nan 0.000 0.523 217 V N 2.446 122.546 119.914 0.311 0.000 2.370 217 V HA -0.050 4.078 4.120 0.013 0.000 0.257 217 V C 0.436 176.619 176.094 0.147 0.000 1.064 217 V CA 0.012 62.505 62.300 0.321 0.000 0.975 217 V CB 0.448 32.392 31.823 0.201 0.000 1.067 217 V HN 0.374 nan 8.190 nan 0.000 0.485 218 D N 4.269 124.763 120.400 0.157 0.000 2.183 218 D HA 0.077 4.725 4.640 0.013 0.000 0.203 218 D C 0.507 176.770 176.300 -0.061 0.000 0.969 218 D CA 1.340 55.372 54.000 0.052 0.000 0.842 218 D CB 0.715 41.563 40.800 0.080 0.000 0.957 218 D HN 0.424 nan 8.370 nan 0.000 0.484 219 I N 1.174 121.655 120.570 -0.148 0.000 2.548 219 I HA 0.221 4.398 4.170 0.013 0.000 0.287 219 I C -1.177 174.629 176.117 -0.519 0.000 1.103 219 I CA -0.894 60.169 61.300 -0.395 0.000 1.049 219 I CB 2.642 40.300 38.000 -0.570 0.000 1.232 219 I HN -0.218 nan 8.210 nan 0.000 0.429 220 L N 6.976 127.893 121.223 -0.510 0.000 2.313 220 L HA 0.650 4.998 4.340 0.013 0.000 0.283 220 L C -1.301 175.300 176.870 -0.448 0.000 1.013 220 L CA 0.149 54.756 54.840 -0.388 0.000 0.816 220 L CB 1.150 43.075 42.059 -0.223 0.000 1.236 220 L HN 0.299 nan 8.230 nan 0.000 0.419 221 F N 2.961 122.828 119.950 -0.138 0.000 2.557 221 F HA 0.946 5.481 4.527 0.014 0.000 0.336 221 F C 0.904 176.708 175.800 0.006 0.000 1.058 221 F CA -0.106 57.826 58.000 -0.114 0.000 0.988 221 F CB 2.118 41.050 39.000 -0.113 0.000 1.275 221 F HN 0.633 nan 8.300 nan 0.000 0.488 222 G N 0.442 109.419 108.800 0.296 0.000 2.321 222 G HA2 0.220 4.187 3.960 0.013 0.000 0.298 222 G HA3 0.220 4.187 3.960 0.013 0.000 0.298 222 G C -2.293 172.688 174.900 0.136 0.000 1.385 222 G CA -1.141 44.055 45.100 0.160 0.000 0.856 222 G HN 0.931 nan 8.290 nan 0.000 0.584 223 N N -1.541 117.140 118.700 -0.032 0.000 2.671 223 N HA 0.530 5.278 4.740 0.013 0.000 0.303 223 N C 0.948 176.349 175.510 -0.181 0.000 1.277 223 N CA 0.055 53.064 53.050 -0.069 0.000 0.933 223 N CB 1.612 40.060 38.487 -0.065 0.000 1.190 223 N HN 0.439 nan 8.380 nan 0.000 0.600 224 E N -0.471 119.645 120.200 -0.140 0.000 2.077 224 E HA -0.211 4.147 4.350 0.013 0.000 0.193 224 E C 1.908 178.401 176.600 -0.179 0.000 0.989 224 E CA 2.348 58.639 56.400 -0.180 0.000 0.800 224 E CB -1.121 28.526 29.700 -0.088 0.000 0.746 224 E HN 0.804 nan 8.360 nan 0.000 0.452 225 T N -1.233 113.249 114.554 -0.119 0.000 2.867 225 T HA -0.122 4.235 4.350 0.013 0.000 0.268 225 T C 1.723 176.351 174.700 -0.120 0.000 1.057 225 T CA 1.342 63.386 62.100 -0.095 0.000 1.136 225 T CB -0.269 68.567 68.868 -0.054 0.000 0.874 225 T HN 0.198 nan 8.240 nan 0.000 0.466 226 E N 1.236 121.343 120.200 -0.155 0.000 2.152 226 E HA 0.220 4.578 4.350 0.013 0.000 0.192 226 E C 2.540 179.020 176.600 -0.200 0.000 0.983 226 E CA 0.866 57.166 56.400 -0.167 0.000 0.818 226 E CB -0.323 29.272 29.700 -0.175 0.000 0.758 226 E HN 0.682 nan 8.360 nan 0.000 0.467 227 A N 1.077 123.667 122.820 -0.384 0.000 1.929 227 A HA -0.018 4.310 4.320 0.013 0.000 0.216 227 A C 2.308 179.763 177.584 -0.214 0.000 1.176 227 A CA 1.479 53.176 52.037 -0.566 0.000 0.628 227 A CB -0.490 17.712 19.000 -1.329 0.000 0.816 227 A HN 0.285 nan 8.150 nan 0.000 0.444 228 A N -1.024 121.694 122.820 -0.171 0.000 1.897 228 A HA -0.014 4.313 4.320 0.013 0.000 0.215 228 A C 2.276 179.819 177.584 -0.069 0.000 1.181 228 A CA 2.087 54.072 52.037 -0.086 0.000 0.620 228 A CB -1.105 17.852 19.000 -0.072 0.000 0.821 228 A HN 0.397 nan 8.150 nan 0.000 0.443 229 T N -0.710 113.801 114.554 -0.071 0.000 2.777 229 T HA -0.104 4.254 4.350 0.013 0.000 0.266 229 T C 1.604 176.261 174.700 -0.071 0.000 1.040 229 T CA 1.462 63.520 62.100 -0.071 0.000 1.141 229 T CB -0.384 68.440 68.868 -0.073 0.000 0.868 229 T HN 0.435 nan 8.240 nan 0.000 0.444 230 F N 2.388 122.217 119.950 -0.202 0.000 2.095 230 F HA -0.054 4.481 4.527 0.013 0.000 0.298 230 F C 2.481 178.058 175.800 -0.372 0.000 1.104 230 F CA 1.045 58.902 58.000 -0.239 0.000 1.232 230 F CB -0.747 38.140 39.000 -0.189 0.000 0.987 230 F HN 0.146 nan 8.300 nan 0.000 0.475 231 A N 0.371 123.017 122.820 -0.290 0.000 1.940 231 A HA -0.221 4.107 4.320 0.013 0.000 0.219 231 A C 2.410 179.759 177.584 -0.392 0.000 1.176 231 A CA 1.834 53.593 52.037 -0.462 0.000 0.631 231 A CB -0.845 18.192 19.000 0.061 0.000 0.814 231 A HN 0.500 nan 8.150 nan 0.000 0.446 232 R N -0.579 119.779 120.500 -0.236 0.000 2.055 232 R HA -0.112 4.236 4.340 0.013 0.000 0.228 232 R C 1.917 178.089 176.300 -0.213 0.000 1.143 232 R CA 1.394 57.398 56.100 -0.159 0.000 0.945 232 R CB -0.303 29.939 30.300 -0.097 0.000 0.841 232 R HN 0.394 nan 8.270 nan 0.000 0.429 233 E N 0.674 120.723 120.200 -0.252 0.000 2.130 233 E HA -0.212 4.146 4.350 0.013 0.000 0.196 233 E C 1.814 178.214 176.600 -0.333 0.000 0.998 233 E CA 1.130 57.381 56.400 -0.249 0.000 0.806 233 E CB -0.073 29.489 29.700 -0.230 0.000 0.738 233 E HN 0.384 nan 8.360 nan 0.000 0.459 234 Q N -0.812 118.637 119.800 -0.584 0.000 2.403 234 Q HA 0.114 4.462 4.340 0.013 0.000 0.203 234 Q C 1.051 176.859 176.000 -0.320 0.000 0.932 234 Q CA 0.618 56.046 55.803 -0.625 0.000 0.945 234 Q CB 0.508 28.482 28.738 -1.272 0.000 1.045 234 Q HN 0.427 nan 8.270 nan 0.000 0.511 235 G N 0.498 109.173 108.800 -0.209 0.000 2.155 235 G HA2 -0.307 3.661 3.960 0.013 0.000 0.257 235 G HA3 -0.307 3.661 3.960 0.013 0.000 0.257 235 G C 0.620 175.600 174.900 0.134 0.000 0.983 235 G CA 0.377 45.460 45.100 -0.029 0.000 0.676 235 G HN 0.330 nan 8.290 nan 0.000 0.528 236 F N 0.669 120.570 119.950 -0.082 0.000 2.176 236 F HA -0.028 4.507 4.527 0.013 0.000 0.301 236 F C 1.713 177.500 175.800 -0.022 0.000 1.071 236 F CA 1.408 59.383 58.000 -0.043 0.000 1.289 236 F CB -0.567 38.416 39.000 -0.028 0.000 1.028 236 F HN 0.589 nan 8.300 nan 0.000 0.494 237 E N -0.017 120.282 120.200 0.166 0.000 2.260 237 E HA -0.212 4.146 4.350 0.013 0.000 0.204 237 E C -0.010 176.639 176.600 0.083 0.000 1.319 237 E CA 0.752 57.205 56.400 0.088 0.000 0.679 237 E CB -1.610 28.126 29.700 0.060 0.000 1.158 237 E HN 0.281 nan 8.360 nan 0.000 0.376 238 T N -1.277 113.334 114.554 0.095 0.000 3.343 238 T HA 0.222 4.580 4.350 0.013 0.000 0.383 238 T C -0.479 174.267 174.700 0.077 0.000 1.615 238 T CA -0.741 61.406 62.100 0.078 0.000 1.153 238 T CB 1.308 70.223 68.868 0.078 0.000 1.434 238 T HN 0.122 nan 8.240 nan 0.000 0.476 239 K N 1.813 122.242 120.400 0.049 0.000 2.373 239 K HA 0.177 4.505 4.320 0.013 0.000 0.202 239 K C -0.335 176.287 176.600 0.036 0.000 1.025 239 K CA -0.301 56.007 56.287 0.035 0.000 1.115 239 K CB 0.386 32.898 32.500 0.020 0.000 0.858 239 K HN 0.475 nan 8.250 nan 0.000 0.525 240 D N 1.473 121.904 120.400 0.051 0.000 2.339 240 D HA 0.040 4.687 4.640 0.013 0.000 0.241 240 D C 0.934 177.281 176.300 0.078 0.000 1.183 240 D CA -0.162 53.870 54.000 0.053 0.000 0.859 240 D CB 0.703 41.531 40.800 0.047 0.000 1.067 240 D HN -0.022 nan 8.370 nan 0.000 0.484 241 I N 4.582 125.195 120.570 0.071 0.000 2.113 241 I HA -0.337 3.840 4.170 0.013 0.000 0.242 241 I C 1.949 178.183 176.117 0.194 0.000 1.064 241 I CA 1.649 63.015 61.300 0.111 0.000 1.320 241 I CB 0.135 38.192 38.000 0.095 0.000 1.028 241 I HN 0.400 nan 8.210 nan 0.000 0.406 242 K N -0.234 120.251 120.400 0.142 0.000 2.063 242 K HA -0.272 4.056 4.320 0.013 0.000 0.208 242 K C 2.124 178.791 176.600 0.111 0.000 1.048 242 K CA 1.858 58.220 56.287 0.126 0.000 0.928 242 K CB -0.308 32.237 32.500 0.075 0.000 0.713 242 K HN 0.338 nan 8.250 nan 0.000 0.442 243 E N 1.373 121.626 120.200 0.088 0.000 2.106 243 E HA -0.095 4.262 4.350 0.013 0.000 0.192 243 E C 1.752 178.403 176.600 0.085 0.000 0.984 243 E CA 0.951 57.385 56.400 0.056 0.000 0.806 243 E CB -0.112 29.610 29.700 0.036 0.000 0.750 243 E HN 0.253 nan 8.360 nan 0.000 0.458 244 I N 0.130 120.812 120.570 0.186 0.000 2.315 244 I HA -0.222 3.955 4.170 0.013 0.000 0.248 244 I C 2.296 178.684 176.117 0.452 0.000 1.117 244 I CA 0.930 62.437 61.300 0.344 0.000 1.404 244 I CB -0.331 37.878 38.000 0.348 0.000 1.071 244 I HN 0.171 nan 8.210 nan 0.000 0.419 245 A N 1.082 124.166 122.820 0.439 0.000 1.902 245 A HA -0.273 4.055 4.320 0.013 0.000 0.217 245 A C 2.375 180.025 177.584 0.111 0.000 1.181 245 A CA 2.105 54.313 52.037 0.285 0.000 0.623 245 A CB -0.535 18.538 19.000 0.121 0.000 0.818 245 A HN 0.416 nan 8.150 nan 0.000 0.443 246 K N 0.072 120.518 120.400 0.076 0.000 2.057 246 K HA -0.153 4.175 4.320 0.013 0.000 0.207 246 K C 1.871 178.451 176.600 -0.035 0.000 1.049 246 K CA 1.720 58.012 56.287 0.008 0.000 0.931 246 K CB -0.195 32.302 32.500 -0.005 0.000 0.714 246 K HN 0.437 nan 8.250 nan 0.000 0.440 247 K N -0.155 120.180 120.400 -0.108 0.000 2.155 247 K HA -0.046 4.282 4.320 0.013 0.000 0.203 247 K C 2.081 178.623 176.600 -0.097 0.000 1.052 247 K CA 1.665 57.760 56.287 -0.321 0.000 0.948 247 K CB -0.040 31.885 32.500 -0.958 0.000 0.728 247 K HN 0.196 nan 8.250 nan 0.000 0.448 248 T N 1.638 116.313 114.554 0.202 0.000 2.812 248 T HA -0.177 4.181 4.350 0.013 0.000 0.264 248 T C 1.918 176.720 174.700 0.170 0.000 1.042 248 T CA 1.647 63.992 62.100 0.409 0.000 1.140 248 T CB -0.160 69.018 68.868 0.517 0.000 0.870 248 T HN 0.331 nan 8.240 nan 0.000 0.445 249 Q N 2.047 121.884 119.800 0.063 0.000 2.181 249 Q HA 0.054 4.402 4.340 0.013 0.000 0.205 249 Q C 1.877 177.887 176.000 0.017 0.000 0.980 249 Q CA 1.803 57.608 55.803 0.004 0.000 0.862 249 Q CB -0.544 28.175 28.738 -0.032 0.000 0.905 249 Q HN 0.444 nan 8.270 nan 0.000 0.429 250 A N 0.152 122.984 122.820 0.019 0.000 2.251 250 A HA 0.268 4.595 4.320 0.013 0.000 0.209 250 A C 0.383 177.984 177.584 0.028 0.000 1.187 250 A CA -0.346 51.694 52.037 0.005 0.000 0.823 250 A CB -0.328 18.657 19.000 -0.026 0.000 0.846 250 A HN 0.380 nan 8.150 nan 0.000 0.486 251 L N 0.813 122.081 121.223 0.076 0.000 2.483 251 L HA 0.149 4.496 4.340 0.013 0.000 0.275 251 L C -1.981 174.920 176.870 0.051 0.000 1.220 251 L CA -1.603 53.299 54.840 0.102 0.000 0.833 251 L CB -0.074 42.096 42.059 0.184 0.000 1.102 251 L HN 0.088 nan 8.230 nan 0.000 0.490 252 P HA -0.002 nan 4.420 nan 0.000 0.261 252 P C -0.988 176.295 177.300 -0.028 0.000 1.173 252 P CA 0.374 63.475 63.100 0.000 0.000 0.760 252 P CB 0.344 32.043 31.700 -0.001 0.000 0.783 253 K N 2.748 123.118 120.400 -0.050 0.000 2.324 253 K HA 0.329 4.657 4.320 0.013 0.000 0.253 253 K C 0.712 177.235 176.600 -0.128 0.000 0.932 253 K CA -0.766 55.471 56.287 -0.084 0.000 0.799 253 K CB 1.178 33.651 32.500 -0.045 0.000 1.154 253 K HN 0.156 nan 8.250 nan 0.000 0.425 254 M N 2.012 121.471 119.600 -0.235 0.000 2.098 254 M HA -0.026 4.462 4.480 0.013 0.000 0.262 254 M C 0.418 176.646 176.300 -0.120 0.000 1.072 254 M CA 1.413 56.562 55.300 -0.252 0.000 1.133 254 M CB -0.524 31.734 32.600 -0.570 0.000 1.344 254 M HN 0.544 nan 8.290 nan 0.000 0.414 255 N N 0.014 118.664 118.700 -0.083 0.000 2.415 255 N HA 0.109 4.857 4.740 0.013 0.000 0.246 255 N C 0.153 175.649 175.510 -0.024 0.000 1.078 255 N CA 0.278 53.309 53.050 -0.032 0.000 0.942 255 N CB 0.590 39.076 38.487 -0.000 0.000 1.140 255 N HN 0.182 nan 8.380 nan 0.000 0.501 256 S N 3.011 118.698 115.700 -0.022 0.000 2.555 256 S HA -0.019 4.458 4.470 0.013 0.000 0.230 256 S C 1.365 175.960 174.600 -0.008 0.000 0.978 256 S CA 0.399 58.590 58.200 -0.016 0.000 0.934 256 S CB -0.005 63.185 63.200 -0.015 0.000 0.766 256 S HN 0.592 nan 8.310 nan 0.000 0.533 257 K N 0.956 121.353 120.400 -0.004 0.000 2.148 257 K HA 0.084 4.412 4.320 0.013 0.000 0.204 257 K C 0.594 177.196 176.600 0.003 0.000 1.050 257 K CA 0.727 57.014 56.287 -0.000 0.000 0.942 257 K CB 0.083 32.584 32.500 0.001 0.000 0.724 257 K HN 0.256 nan 8.250 nan 0.000 0.446 258 R N 1.181 121.684 120.500 0.006 0.000 2.360 258 R HA 0.159 4.507 4.340 0.013 0.000 0.318 258 R C -0.809 175.493 176.300 0.004 0.000 0.950 258 R CA -0.529 55.577 56.100 0.010 0.000 0.837 258 R CB 1.622 31.936 30.300 0.023 0.000 1.165 258 R HN -0.040 nan 8.270 nan 0.000 0.458 259 Q N 2.106 121.906 119.800 0.000 0.000 2.340 259 Q HA 0.131 4.479 4.340 0.013 0.000 0.249 259 Q C -0.140 175.853 176.000 -0.011 0.000 0.957 259 Q CA -0.028 55.771 55.803 -0.006 0.000 0.882 259 Q CB 0.836 29.570 28.738 -0.005 0.000 1.235 259 Q HN 0.357 nan 8.270 nan 0.000 0.439 260 R N 2.114 122.603 120.500 -0.018 0.000 2.827 260 R HA 0.338 4.686 4.340 0.013 0.000 0.269 260 R C -0.654 175.610 176.300 -0.061 0.000 1.048 260 R CA 0.155 56.233 56.100 -0.037 0.000 1.173 260 R CB 0.371 30.650 30.300 -0.035 0.000 1.070 260 R HN 0.708 nan 8.270 nan 0.000 0.498 261 I N 1.996 122.499 120.570 -0.111 0.000 2.607 261 I HA 0.242 4.419 4.170 0.013 0.000 0.290 261 I C -1.165 174.792 176.117 -0.266 0.000 1.129 261 I CA -0.916 60.297 61.300 -0.146 0.000 1.042 261 I CB 2.374 40.306 38.000 -0.113 0.000 1.242 261 I HN 0.227 nan 8.210 nan 0.000 0.421 262 V N 6.665 126.407 119.914 -0.287 0.000 2.407 262 V HA 0.507 4.635 4.120 0.013 0.000 0.291 262 V C -0.200 175.568 176.094 -0.544 0.000 1.018 262 V CA -0.437 61.577 62.300 -0.478 0.000 0.842 262 V CB 1.900 33.419 31.823 -0.506 0.000 0.996 262 V HN 0.451 nan 8.190 nan 0.000 0.426 263 I N 5.208 125.437 120.570 -0.568 0.000 2.418 263 I HA 0.526 4.704 4.170 0.013 0.000 0.287 263 I C -1.237 174.736 176.117 -0.239 0.000 1.008 263 I CA -0.237 60.874 61.300 -0.316 0.000 1.104 263 I CB 1.921 39.876 38.000 -0.075 0.000 1.264 263 I HN 0.391 nan 8.210 nan 0.000 0.438 264 F N 3.165 123.104 119.950 -0.019 0.000 2.482 264 F HA 0.420 4.955 4.527 0.012 0.000 0.331 264 F C 0.798 176.536 175.800 -0.102 0.000 1.115 264 F CA -1.103 56.867 58.000 -0.051 0.000 0.955 264 F CB 2.085 41.078 39.000 -0.012 0.000 1.136 264 F HN 0.368 nan 8.300 nan 0.000 0.452 265 T N -0.330 114.241 114.554 0.028 0.000 2.928 265 T HA 0.522 4.880 4.350 0.013 0.000 0.284 265 T C -0.251 174.443 174.700 -0.010 0.000 1.008 265 T CA -0.666 61.379 62.100 -0.092 0.000 1.057 265 T CB 1.570 70.275 68.868 -0.272 0.000 1.018 265 T HN 0.657 nan 8.240 nan 0.000 0.493 266 Q N 1.123 120.928 119.800 0.007 0.000 2.227 266 Q HA 0.404 4.752 4.340 0.013 0.000 0.332 266 Q C 1.099 177.105 176.000 0.010 0.000 0.878 266 Q CA -0.387 55.422 55.803 0.011 0.000 1.120 266 Q CB 0.647 29.404 28.738 0.031 0.000 1.315 266 Q HN 1.227 nan 8.270 nan 0.000 0.414 267 G N 2.127 110.929 108.800 0.002 0.000 2.574 267 G HA2 -0.427 3.540 3.960 0.013 0.000 0.301 267 G HA3 -0.427 3.540 3.960 0.013 0.000 0.301 267 G C 0.601 175.515 174.900 0.023 0.000 1.166 267 G CA 0.427 45.532 45.100 0.009 0.000 0.971 267 G HN 0.469 nan 8.290 nan 0.000 0.542 268 R N 1.295 121.805 120.500 0.017 0.000 2.310 268 R HA 0.226 4.574 4.340 0.013 0.000 0.202 268 R C -0.175 176.135 176.300 0.017 0.000 0.933 268 R CA 0.320 56.429 56.100 0.015 0.000 1.054 268 R CB 0.120 30.425 30.300 0.008 0.000 0.985 268 R HN 0.371 nan 8.270 nan 0.000 0.489 269 D N 1.438 121.853 120.400 0.025 0.000 2.175 269 D HA 0.072 4.719 4.640 0.013 0.000 0.248 269 D C -0.485 175.851 176.300 0.059 0.000 1.047 269 D CA -0.380 53.640 54.000 0.033 0.000 0.883 269 D CB 1.107 41.924 40.800 0.029 0.000 1.180 269 D HN -0.078 nan 8.370 nan 0.000 0.438 270 D N 0.840 121.281 120.400 0.068 0.000 2.795 270 D HA -0.097 4.550 4.640 0.013 0.000 0.221 270 D C 0.074 176.478 176.300 0.173 0.000 1.108 270 D CA 0.922 54.993 54.000 0.119 0.000 0.832 270 D CB 0.223 41.079 40.800 0.094 0.000 1.183 270 D HN 0.072 nan 8.370 nan 0.000 0.503 271 T N 2.326 117.055 114.554 0.291 0.000 2.869 271 T HA 0.355 4.713 4.350 0.013 0.000 0.295 271 T C 0.434 175.327 174.700 0.322 0.000 0.987 271 T CA -0.431 61.840 62.100 0.285 0.000 1.109 271 T CB 0.444 69.510 68.868 0.331 0.000 0.932 271 T HN 0.096 nan 8.240 nan 0.000 0.518 272 I N 3.549 124.263 120.570 0.241 0.000 2.339 272 I HA 0.431 4.609 4.170 0.013 0.000 0.290 272 I C 0.008 176.220 176.117 0.159 0.000 0.994 272 I CA -0.409 61.026 61.300 0.225 0.000 1.191 272 I CB 1.351 39.482 38.000 0.218 0.000 1.343 272 I HN 0.562 nan 8.210 nan 0.000 0.458 273 M N 6.339 126.072 119.600 0.222 0.000 2.243 273 M HA 0.861 5.349 4.480 0.013 0.000 0.324 273 M C -1.352 174.997 176.300 0.081 0.000 1.031 273 M CA -0.442 54.941 55.300 0.138 0.000 0.949 273 M CB 1.558 34.316 32.600 0.263 0.000 1.615 273 M HN 0.656 nan 8.290 nan 0.000 0.430 274 A N 3.533 126.339 122.820 -0.023 0.000 2.318 274 A HA 0.814 5.142 4.320 0.013 0.000 0.317 274 A C -0.358 177.210 177.584 -0.026 0.000 1.159 274 A CA -0.505 51.520 52.037 -0.021 0.000 0.799 274 A CB 0.991 19.960 19.000 -0.052 0.000 1.194 274 A HN 0.881 nan 8.150 nan 0.000 0.479 275 T N -1.139 113.416 114.554 0.002 0.000 2.807 275 T HA 0.442 4.799 4.350 0.013 0.000 0.277 275 T C 0.923 175.621 174.700 -0.003 0.000 1.006 275 T CA -0.135 61.965 62.100 -0.000 0.000 1.006 275 T CB 1.196 70.077 68.868 0.021 0.000 1.274 275 T HN 0.619 nan 8.240 nan 0.000 0.569 276 E N 0.381 120.579 120.200 -0.003 0.000 2.110 276 E HA -0.152 4.206 4.350 0.013 0.000 0.193 276 E C 1.831 178.431 176.600 -0.000 0.000 0.988 276 E CA 1.529 57.927 56.400 -0.004 0.000 0.804 276 E CB -0.199 29.499 29.700 -0.003 0.000 0.745 276 E HN 0.637 nan 8.360 nan 0.000 0.458 277 S N 0.195 115.898 115.700 0.006 0.000 2.335 277 S HA -0.047 4.431 4.470 0.013 0.000 0.216 277 S C 0.889 175.493 174.600 0.007 0.000 1.032 277 S CA 1.013 59.217 58.200 0.008 0.000 1.000 277 S CB -0.017 63.191 63.200 0.014 0.000 0.928 277 S HN 0.274 nan 8.310 nan 0.000 0.434 278 E N -1.101 119.107 120.200 0.013 0.000 2.415 278 E HA 0.462 4.820 4.350 0.013 0.000 0.271 278 E C -1.926 174.686 176.600 0.021 0.000 1.094 278 E CA -0.591 55.816 56.400 0.012 0.000 0.881 278 E CB 1.933 31.639 29.700 0.009 0.000 1.581 278 E HN -0.052 nan 8.360 nan 0.000 0.460 279 V N 1.188 121.114 119.914 0.018 0.000 2.417 279 V HA 0.483 4.611 4.120 0.013 0.000 0.291 279 V C -0.314 175.790 176.094 0.016 0.000 1.024 279 V CA -0.341 61.978 62.300 0.031 0.000 0.861 279 V CB 1.522 33.365 31.823 0.034 0.000 0.985 279 V HN 0.607 nan 8.190 nan 0.000 0.436 280 T N 3.362 117.934 114.554 0.030 0.000 2.924 280 T HA 0.811 5.169 4.350 0.013 0.000 0.291 280 T C -0.243 174.395 174.700 -0.104 0.000 1.045 280 T CA -0.350 61.696 62.100 -0.089 0.000 1.015 280 T CB 1.977 70.749 68.868 -0.160 0.000 1.103 280 T HN 0.927 nan 8.240 nan 0.000 0.496 281 A N 1.627 124.274 122.820 -0.288 0.000 2.355 281 A HA 0.881 5.208 4.320 0.013 0.000 0.324 281 A C -1.516 175.821 177.584 -0.413 0.000 1.117 281 A CA -0.591 51.356 52.037 -0.151 0.000 0.785 281 A CB 0.612 19.575 19.000 -0.060 0.000 1.254 281 A HN 0.694 nan 8.150 nan 0.000 0.453 282 F N 1.028 121.058 119.950 0.134 0.000 2.536 282 F HA 0.588 5.123 4.527 0.014 0.000 0.322 282 F C 0.704 176.578 175.800 0.123 0.000 1.144 282 F CA -0.364 57.737 58.000 0.168 0.000 0.924 282 F CB 2.007 41.185 39.000 0.297 0.000 1.181 282 F HN 0.764 nan 8.300 nan 0.000 0.438 283 A N 2.637 125.561 122.820 0.173 0.000 2.386 283 A HA 0.619 4.947 4.320 0.013 0.000 0.248 283 A C -0.186 177.319 177.584 -0.131 0.000 1.082 283 A CA -0.414 51.646 52.037 0.039 0.000 0.789 283 A CB 0.340 19.351 19.000 0.019 0.000 1.025 283 A HN 0.560 nan 8.150 nan 0.000 0.490 284 V N 2.245 122.042 119.914 -0.195 0.000 2.904 284 V HA 0.159 4.287 4.120 0.013 0.000 0.305 284 V C 0.695 176.675 176.094 -0.190 0.000 1.067 284 V CA -0.561 61.514 62.300 -0.375 0.000 1.044 284 V CB 1.216 32.939 31.823 -0.166 0.000 1.050 284 V HN 0.734 nan 8.190 nan 0.000 0.475 285 L N 2.495 123.628 121.223 -0.150 0.000 2.534 285 L HA 0.063 4.410 4.340 0.013 0.000 0.271 285 L C 0.826 177.694 176.870 -0.003 0.000 1.178 285 L CA -0.073 54.755 54.840 -0.020 0.000 0.907 285 L CB 0.020 42.113 42.059 0.056 0.000 1.164 285 L HN 0.654 nan 8.230 nan 0.000 0.482 286 D N 3.457 123.860 120.400 0.005 0.000 2.890 286 D HA -0.119 4.529 4.640 0.013 0.000 0.232 286 D C 1.279 177.588 176.300 0.015 0.000 1.206 286 D CA 0.436 54.441 54.000 0.008 0.000 1.108 286 D CB 0.074 40.881 40.800 0.011 0.000 1.198 286 D HN 0.558 nan 8.370 nan 0.000 0.439 287 Q N -0.559 119.251 119.800 0.016 0.000 2.362 287 Q HA -0.007 4.340 4.340 0.013 0.000 0.215 287 Q C 0.132 176.137 176.000 0.009 0.000 0.944 287 Q CA -0.141 55.672 55.803 0.016 0.000 0.964 287 Q CB 0.012 28.761 28.738 0.018 0.000 0.998 287 Q HN 0.189 nan 8.270 nan 0.000 0.488 288 D N 2.672 123.077 120.400 0.008 0.000 2.253 288 D HA -0.250 4.398 4.640 0.013 0.000 0.232 288 D C 0.902 177.204 176.300 0.003 0.000 1.354 288 D CA 1.682 55.685 54.000 0.005 0.000 0.884 288 D CB 0.289 41.092 40.800 0.005 0.000 1.247 288 D HN 0.575 nan 8.370 nan 0.000 0.512 289 Q N -1.670 118.131 119.800 0.002 0.000 2.196 289 Q HA -0.391 3.957 4.340 0.013 0.000 0.191 289 Q C 0.987 176.985 176.000 -0.003 0.000 0.656 289 Q CA 2.173 57.976 55.803 0.000 0.000 1.453 289 Q CB -1.475 27.263 28.738 0.001 0.000 1.707 289 Q HN 0.431 nan 8.270 nan 0.000 0.731 290 K N 2.226 122.623 120.400 -0.004 0.000 2.218 290 K HA -0.210 4.117 4.320 0.013 0.000 0.205 290 K C 1.165 177.758 176.600 -0.012 0.000 1.046 290 K CA 2.114 58.395 56.287 -0.009 0.000 0.933 290 K CB -0.648 31.846 32.500 -0.010 0.000 0.728 290 K HN 0.852 nan 8.250 nan 0.000 0.454 291 E N 0.652 120.846 120.200 -0.009 0.000 3.681 291 E HA -0.370 3.987 4.350 0.013 0.000 0.444 291 E C 0.406 176.997 176.600 -0.016 0.000 1.570 291 E CA 2.222 58.616 56.400 -0.010 0.000 1.415 291 E CB -1.893 27.802 29.700 -0.009 0.000 1.310 291 E HN 0.405 nan 8.360 nan 0.000 0.346 292 I N 3.512 124.070 120.570 -0.019 0.000 2.933 292 I HA 0.043 4.221 4.170 0.013 0.000 0.308 292 I C 0.302 176.398 176.117 -0.035 0.000 1.122 292 I CA 0.522 61.806 61.300 -0.027 0.000 2.449 292 I CB -1.564 36.419 38.000 -0.028 0.000 1.646 292 I HN 0.197 nan 8.210 nan 0.000 1.133 293 I N -0.863 119.689 120.570 -0.031 0.000 2.382 293 I HA 0.386 4.564 4.170 0.013 0.000 0.285 293 I C -0.128 175.968 176.117 -0.036 0.000 1.007 293 I CA -0.920 60.358 61.300 -0.036 0.000 1.142 293 I CB 1.314 39.298 38.000 -0.026 0.000 1.289 293 I HN -0.019 nan 8.210 nan 0.000 0.453 294 D N 5.256 125.626 120.400 -0.050 0.000 2.376 294 D HA -0.008 4.640 4.640 0.013 0.000 0.278 294 D C 1.181 177.461 176.300 -0.033 0.000 1.384 294 D CA 0.421 54.393 54.000 -0.047 0.000 1.033 294 D CB 0.979 41.738 40.800 -0.069 0.000 1.102 294 D HN 0.697 nan 8.370 nan 0.000 0.530 295 T N 2.931 117.472 114.554 -0.021 0.000 2.737 295 T HA -0.209 4.149 4.350 0.013 0.000 0.269 295 T C 1.545 176.239 174.700 -0.009 0.000 1.040 295 T CA 1.636 63.729 62.100 -0.012 0.000 1.142 295 T CB -0.233 68.630 68.868 -0.008 0.000 0.861 295 T HN 0.516 nan 8.240 nan 0.000 0.456 296 N N 0.643 119.340 118.700 -0.006 0.000 2.080 296 N HA 0.002 4.750 4.740 0.013 0.000 0.189 296 N C 2.325 177.833 175.510 -0.003 0.000 1.036 296 N CA 0.938 53.993 53.050 0.009 0.000 0.846 296 N CB -0.443 38.059 38.487 0.025 0.000 1.015 296 N HN 0.398 nan 8.380 nan 0.000 0.423 297 G N 0.587 109.371 108.800 -0.026 0.000 2.475 297 G HA2 -0.259 3.709 3.960 0.013 0.000 0.220 297 G HA3 -0.259 3.709 3.960 0.013 0.000 0.220 297 G C 1.531 176.406 174.900 -0.041 0.000 1.125 297 G CA 0.992 46.063 45.100 -0.049 0.000 0.755 297 G HN 0.400 nan 8.290 nan 0.000 0.565 298 A N 0.799 123.604 122.820 -0.026 0.000 1.930 298 A HA 0.191 4.519 4.320 0.013 0.000 0.217 298 A C 2.707 180.311 177.584 0.034 0.000 1.175 298 A CA 1.976 54.013 52.037 0.001 0.000 0.627 298 A CB -0.963 18.043 19.000 0.011 0.000 0.815 298 A HN 0.512 nan 8.150 nan 0.000 0.443 299 G N -0.194 108.612 108.800 0.009 0.000 2.422 299 G HA2 -0.229 3.739 3.960 0.013 0.000 0.218 299 G HA3 -0.229 3.739 3.960 0.013 0.000 0.218 299 G C 1.130 176.029 174.900 -0.001 0.000 1.146 299 G CA 1.224 46.320 45.100 -0.006 0.000 0.769 299 G HN 0.457 nan 8.290 nan 0.000 0.547 300 D N 0.963 121.357 120.400 -0.011 0.000 2.117 300 D HA 0.007 4.655 4.640 0.013 0.000 0.198 300 D C 2.824 179.089 176.300 -0.060 0.000 0.982 300 D CA 1.170 55.150 54.000 -0.034 0.000 0.828 300 D CB -0.453 40.336 40.800 -0.019 0.000 0.967 300 D HN 0.296 nan 8.370 nan 0.000 0.464 301 A N 0.421 123.217 122.820 -0.039 0.000 1.933 301 A HA -0.148 4.180 4.320 0.013 0.000 0.218 301 A C 2.107 179.681 177.584 -0.017 0.000 1.175 301 A CA 0.911 52.920 52.037 -0.047 0.000 0.628 301 A CB -1.006 17.958 19.000 -0.060 0.000 0.814 301 A HN 0.267 nan 8.150 nan 0.000 0.444 302 F N 0.712 120.596 119.950 -0.111 0.000 2.069 302 F HA -0.196 4.338 4.527 0.013 0.000 0.298 302 F C 2.214 177.909 175.800 -0.175 0.000 1.113 302 F CA 2.173 60.110 58.000 -0.106 0.000 1.214 302 F CB -0.312 38.633 39.000 -0.092 0.000 0.978 302 F HN 0.036 nan 8.300 nan 0.000 0.474 303 V N 0.747 120.637 119.914 -0.040 0.000 2.287 303 V HA -0.302 3.825 4.120 0.013 0.000 0.248 303 V C 2.763 178.621 176.094 -0.394 0.000 1.053 303 V CA 2.095 64.113 62.300 -0.470 0.000 1.027 303 V CB -1.688 29.633 31.823 -0.836 0.000 0.646 303 V HN 0.604 nan 8.190 nan 0.000 0.447 304 G N -0.269 108.373 108.800 -0.263 0.000 2.440 304 G HA2 -0.174 3.794 3.960 0.013 0.000 0.218 304 G HA3 -0.174 3.794 3.960 0.013 0.000 0.218 304 G C 1.615 176.449 174.900 -0.111 0.000 1.154 304 G CA 0.999 46.001 45.100 -0.163 0.000 0.767 304 G HN 0.601 nan 8.290 nan 0.000 0.552 305 G N 0.303 109.022 108.800 -0.136 0.000 2.421 305 G HA2 -0.187 3.781 3.960 0.013 0.000 0.216 305 G HA3 -0.187 3.781 3.960 0.013 0.000 0.216 305 G C 1.611 176.402 174.900 -0.183 0.000 1.171 305 G CA 0.886 45.908 45.100 -0.131 0.000 0.775 305 G HN 0.315 nan 8.290 nan 0.000 0.543 306 F N 1.382 121.058 119.950 -0.458 0.000 2.065 306 F HA -0.073 4.461 4.527 0.012 0.000 0.298 306 F C 2.564 178.252 175.800 -0.187 0.000 1.112 306 F CA 1.424 59.208 58.000 -0.360 0.000 1.212 306 F CB -0.376 38.436 39.000 -0.312 0.000 0.975 306 F HN 0.046 nan 8.300 nan 0.000 0.476 307 L N -0.099 121.229 121.223 0.175 0.000 2.079 307 L HA -0.253 4.094 4.340 0.013 0.000 0.210 307 L C 2.671 179.559 176.870 0.030 0.000 1.081 307 L CA 1.538 56.448 54.840 0.116 0.000 0.752 307 L CB -1.098 40.943 42.059 -0.029 0.000 0.896 307 L HN 0.330 nan 8.230 nan 0.000 0.433 308 S N -1.193 114.493 115.700 -0.024 0.000 2.469 308 S HA -0.174 4.303 4.470 0.013 0.000 0.238 308 S C 1.798 176.357 174.600 -0.069 0.000 0.998 308 S CA 0.896 59.072 58.200 -0.040 0.000 0.957 308 S CB -0.058 63.116 63.200 -0.043 0.000 0.764 308 S HN 0.457 nan 8.310 nan 0.000 0.514 309 Q N 0.079 119.816 119.800 -0.105 0.000 2.462 309 Q HA 0.319 4.667 4.340 0.013 0.000 0.224 309 Q C 2.206 178.141 176.000 -0.108 0.000 0.911 309 Q CA 0.189 55.906 55.803 -0.142 0.000 0.925 309 Q CB -0.831 27.763 28.738 -0.239 0.000 1.063 309 Q HN 0.436 nan 8.270 nan 0.000 0.572 310 L N 1.220 122.392 121.223 -0.084 0.000 2.137 310 L HA -0.135 4.213 4.340 0.013 0.000 0.213 310 L C 2.081 178.964 176.870 0.021 0.000 1.085 310 L CA 1.344 56.188 54.840 0.006 0.000 0.760 310 L CB -0.542 41.639 42.059 0.204 0.000 0.893 310 L HN 0.042 nan 8.230 nan 0.000 0.434 311 V N 0.238 120.163 119.914 0.019 0.000 2.720 311 V HA -0.174 3.954 4.120 0.013 0.000 0.256 311 V C 1.915 178.011 176.094 0.003 0.000 1.082 311 V CA 1.730 64.043 62.300 0.022 0.000 1.101 311 V CB -0.170 31.665 31.823 0.020 0.000 0.693 311 V HN 0.747 nan 8.190 nan 0.000 0.479 312 S N -2.034 113.654 115.700 -0.020 0.000 2.651 312 S HA 0.264 4.742 4.470 0.013 0.000 0.246 312 S C 0.227 174.807 174.600 -0.034 0.000 1.039 312 S CA 0.180 58.364 58.200 -0.027 0.000 1.013 312 S CB 0.218 63.394 63.200 -0.039 0.000 0.861 312 S HN 0.589 nan 8.310 nan 0.000 0.485 313 D N 0.850 121.234 120.400 -0.028 0.000 3.059 313 D HA -0.121 4.527 4.640 0.013 0.000 0.220 313 D C -0.181 176.086 176.300 -0.054 0.000 1.169 313 D CA 0.863 54.845 54.000 -0.030 0.000 0.902 313 D CB -0.593 40.195 40.800 -0.019 0.000 1.116 313 D HN 0.206 nan 8.370 nan 0.000 0.417 314 K N 0.484 120.835 120.400 -0.083 0.000 2.440 314 K HA 0.220 4.547 4.320 0.013 0.000 0.270 314 K C -2.112 174.415 176.600 -0.122 0.000 0.980 314 K CA -1.336 54.885 56.287 -0.109 0.000 0.953 314 K CB -0.304 32.106 32.500 -0.148 0.000 0.925 314 K HN 0.063 nan 8.250 nan 0.000 0.497 315 P HA 0.096 nan 4.420 nan 0.000 0.272 315 P C 0.899 178.100 177.300 -0.166 0.000 1.223 315 P CA -0.155 62.886 63.100 -0.098 0.000 0.784 315 P CB 0.464 32.122 31.700 -0.069 0.000 0.923 316 L N 0.725 121.868 121.223 -0.133 0.000 2.081 316 L HA -0.225 4.123 4.340 0.013 0.000 0.212 316 L C 2.153 178.855 176.870 -0.280 0.000 1.080 316 L CA 1.880 56.608 54.840 -0.187 0.000 0.754 316 L CB -1.199 40.844 42.059 -0.027 0.000 0.893 316 L HN 0.447 nan 8.230 nan 0.000 0.433 317 T N -1.210 113.239 114.554 -0.175 0.000 2.833 317 T HA -0.219 4.139 4.350 0.013 0.000 0.269 317 T C 1.792 176.348 174.700 -0.240 0.000 1.054 317 T CA 1.543 63.528 62.100 -0.191 0.000 1.135 317 T CB -0.074 68.797 68.868 0.005 0.000 0.869 317 T HN 0.259 nan 8.240 nan 0.000 0.466 318 E N -0.190 119.870 120.200 -0.233 0.000 2.230 318 E HA 0.002 4.360 4.350 0.013 0.000 0.192 318 E C 2.112 178.491 176.600 -0.368 0.000 0.987 318 E CA 0.471 56.729 56.400 -0.236 0.000 0.841 318 E CB -0.438 29.150 29.700 -0.186 0.000 0.783 318 E HN 0.427 nan 8.360 nan 0.000 0.481 319 C N -0.129 118.828 119.300 -0.571 0.000 2.446 319 C HA 0.026 4.494 4.460 0.013 0.000 0.277 319 C C 2.452 176.880 174.990 -0.936 0.000 1.275 319 C CA 0.411 58.829 59.018 -1.000 0.000 1.727 319 C CB -0.816 25.829 27.740 -1.825 0.000 2.010 319 C HN 0.471 nan 8.230 nan 0.000 0.486 320 I N 0.147 120.309 120.570 -0.680 0.000 2.315 320 I HA -0.185 3.993 4.170 0.013 0.000 0.248 320 I C 2.852 178.729 176.117 -0.400 0.000 1.117 320 I CA 1.303 62.328 61.300 -0.458 0.000 1.404 320 I CB -0.516 37.188 38.000 -0.494 0.000 1.071 320 I HN 0.299 nan 8.210 nan 0.000 0.419 321 R N 0.655 121.002 120.500 -0.254 0.000 2.073 321 R HA -0.161 4.187 4.340 0.013 0.000 0.234 321 R C 2.348 178.619 176.300 -0.048 0.000 1.134 321 R CA 1.712 57.774 56.100 -0.063 0.000 0.952 321 R CB -0.283 29.976 30.300 -0.068 0.000 0.850 321 R HN 0.374 nan 8.270 nan 0.000 0.433 322 A N -0.237 122.484 122.820 -0.165 0.000 2.016 322 A HA 0.019 4.347 4.320 0.013 0.000 0.217 322 A C 2.192 179.692 177.584 -0.141 0.000 1.162 322 A CA 1.312 53.302 52.037 -0.079 0.000 0.662 322 A CB -0.563 18.359 19.000 -0.129 0.000 0.812 322 A HN 0.499 nan 8.150 nan 0.000 0.450 323 G N -1.068 107.447 108.800 -0.477 0.000 2.421 323 G HA2 -0.239 3.729 3.960 0.013 0.000 0.216 323 G HA3 -0.239 3.729 3.960 0.013 0.000 0.216 323 G C 1.492 176.171 174.900 -0.367 0.000 1.171 323 G CA 1.059 45.611 45.100 -0.914 0.000 0.775 323 G HN 0.604 nan 8.290 nan 0.000 0.543 324 H N -1.136 117.915 119.070 -0.031 0.000 2.421 324 H HA -0.072 4.491 4.556 0.013 0.000 0.298 324 H C 2.097 177.501 175.328 0.128 0.000 1.087 324 H CA 1.258 57.422 56.048 0.194 0.000 1.330 324 H CB -0.348 29.532 29.762 0.196 0.000 1.388 324 H HN 0.494 nan 8.280 nan 0.000 0.526 325 Y N 1.215 121.587 120.300 0.119 0.000 2.184 325 Y HA -0.060 4.498 4.550 0.012 0.000 0.290 325 Y C 2.608 178.567 175.900 0.100 0.000 1.129 325 Y CA 1.338 59.490 58.100 0.087 0.000 1.144 325 Y CB -0.568 37.913 38.460 0.036 0.000 0.995 325 Y HN 0.097 nan 8.280 nan 0.000 0.513 326 A N 0.931 123.649 122.820 -0.169 0.000 1.933 326 A HA -0.117 4.211 4.320 0.013 0.000 0.218 326 A C 2.440 179.935 177.584 -0.149 0.000 1.175 326 A CA 1.977 53.911 52.037 -0.172 0.000 0.628 326 A CB -1.544 17.456 19.000 0.001 0.000 0.814 326 A HN 0.653 nan 8.150 nan 0.000 0.444 327 A N 0.313 123.110 122.820 -0.038 0.000 1.940 327 A HA -0.128 4.199 4.320 0.013 0.000 0.219 327 A C 2.521 180.087 177.584 -0.029 0.000 1.176 327 A CA 2.485 54.538 52.037 0.025 0.000 0.631 327 A CB -0.880 18.231 19.000 0.184 0.000 0.814 327 A HN 1.001 nan 8.150 nan 0.000 0.446 328 S N -0.819 114.846 115.700 -0.059 0.000 2.395 328 S HA -0.022 4.456 4.470 0.013 0.000 0.225 328 S C 1.785 176.313 174.600 -0.120 0.000 1.027 328 S CA 1.094 59.257 58.200 -0.062 0.000 0.965 328 S CB -0.340 62.852 63.200 -0.013 0.000 0.812 328 S HN 0.269 nan 8.310 nan 0.000 0.482 329 I N 2.443 122.876 120.570 -0.229 0.000 2.185 329 I HA 0.151 4.329 4.170 0.013 0.000 0.235 329 I C 1.016 176.999 176.117 -0.224 0.000 1.069 329 I CA 0.235 61.405 61.300 -0.217 0.000 1.354 329 I CB -1.095 36.740 38.000 -0.275 0.000 1.093 329 I HN 0.261 nan 8.210 nan 0.000 0.411 330 I N 3.856 124.251 120.570 -0.291 0.000 2.933 330 I HA -0.097 4.081 4.170 0.013 0.000 0.301 330 I C -0.015 175.976 176.117 -0.210 0.000 1.163 330 I CA 0.908 62.023 61.300 -0.310 0.000 1.629 330 I CB -1.477 36.313 38.000 -0.350 0.000 1.530 330 I HN 0.091 nan 8.210 nan 0.000 0.755 331 I N 6.137 126.591 120.570 -0.194 0.000 2.448 331 I HA 0.297 4.475 4.170 0.013 0.000 0.281 331 I C 0.593 176.607 176.117 -0.171 0.000 1.027 331 I CA -0.504 60.705 61.300 -0.153 0.000 1.111 331 I CB 1.319 39.251 38.000 -0.114 0.000 1.236 331 I HN 0.392 nan 8.210 nan 0.000 0.452 332 R N 6.150 126.535 120.500 -0.192 0.000 2.438 332 R HA 0.494 4.841 4.340 0.013 0.000 0.287 332 R C -0.521 175.657 176.300 -0.204 0.000 1.077 332 R CA -0.234 55.714 56.100 -0.253 0.000 1.034 332 R CB 0.737 30.842 30.300 -0.325 0.000 0.993 332 R HN 0.532 nan 8.270 nan 0.000 0.459 333 R N 1.396 121.775 120.500 -0.201 0.000 2.867 333 R HA 0.327 4.675 4.340 0.013 0.000 0.268 333 R C -0.691 175.565 176.300 -0.074 0.000 1.014 333 R CA -0.917 55.113 56.100 -0.117 0.000 0.946 333 R CB 1.970 32.223 30.300 -0.077 0.000 1.208 333 R HN 0.471 nan 8.270 nan 0.000 0.477 334 T N 0.246 114.778 114.554 -0.037 0.000 2.909 334 T HA 0.357 4.714 4.350 0.013 0.000 0.289 334 T C 0.639 175.354 174.700 0.024 0.000 1.005 334 T CA 0.700 62.801 62.100 0.001 0.000 1.084 334 T CB 1.019 69.877 68.868 -0.016 0.000 0.975 334 T HN 0.816 nan 8.240 nan 0.000 0.509 335 G N 1.249 110.081 108.800 0.053 0.000 2.324 335 G HA2 -0.224 3.744 3.960 0.013 0.000 0.292 335 G HA3 -0.224 3.744 3.960 0.013 0.000 0.292 335 G C 0.645 175.605 174.900 0.098 0.000 1.079 335 G CA 0.019 45.162 45.100 0.072 0.000 1.026 335 G HN 0.850 nan 8.290 nan 0.000 0.506 336 C N -0.851 118.517 119.300 0.113 0.000 2.378 336 C HA 0.387 4.854 4.460 0.013 0.000 0.389 336 C C 1.714 176.767 174.990 0.105 0.000 1.394 336 C CA 1.062 60.141 59.018 0.101 0.000 2.275 336 C CB -0.425 27.346 27.740 0.053 0.000 2.567 336 C HN 0.891 nan 8.230 nan 0.000 0.556 337 T N 0.695 115.294 114.554 0.075 0.000 2.918 337 T HA 0.608 4.965 4.350 0.013 0.000 0.283 337 T C -0.584 174.233 174.700 0.196 0.000 1.001 337 T CA -0.128 61.940 62.100 -0.054 0.000 1.041 337 T CB 0.667 69.495 68.868 -0.067 0.000 1.028 337 T HN 0.302 nan 8.240 nan 0.000 0.511 338 F N 0.212 120.162 119.950 0.001 0.000 2.450 338 F HA 0.523 5.060 4.527 0.018 0.000 0.328 338 F C -1.933 173.873 175.800 0.009 0.000 1.068 338 F CA -2.848 55.153 58.000 0.002 0.000 1.007 338 F CB 0.310 39.308 39.000 -0.002 0.000 1.251 338 F HN 0.285 nan 8.300 nan 0.000 0.492 339 P HA 0.108 nan 4.420 nan 0.000 0.271 339 P C 0.025 177.395 177.300 0.116 0.000 1.216 339 P CA 0.037 63.220 63.100 0.139 0.000 0.771 339 P CB 0.769 32.533 31.700 0.106 0.000 0.864 340 E N 1.368 121.617 120.200 0.082 0.000 2.070 340 E HA -0.154 4.204 4.350 0.013 0.000 0.197 340 E C 0.249 176.879 176.600 0.050 0.000 1.004 340 E CA 1.315 57.744 56.400 0.049 0.000 0.805 340 E CB 0.040 29.752 29.700 0.020 0.000 0.744 340 E HN 0.401 nan 8.360 nan 0.000 0.451 341 K N 0.842 121.271 120.400 0.050 0.000 2.208 341 K HA 0.363 4.691 4.320 0.013 0.000 0.247 341 K C -2.306 174.318 176.600 0.040 0.000 0.953 341 K CA -2.097 54.213 56.287 0.039 0.000 0.837 341 K CB 1.037 33.554 32.500 0.029 0.000 1.131 341 K HN -0.052 nan 8.250 nan 0.000 0.431 342 P HA 0.215 nan 4.420 nan 0.000 0.278 342 P C -0.893 176.404 177.300 -0.005 0.000 1.266 342 P CA -0.237 62.877 63.100 0.023 0.000 0.807 342 P CB 0.595 32.310 31.700 0.025 0.000 1.094 343 D N -0.537 119.849 120.400 -0.024 0.000 2.513 343 D HA 0.193 4.841 4.640 0.013 0.000 0.295 343 D C -0.388 175.803 176.300 -0.181 0.000 1.202 343 D CA -0.458 53.452 54.000 -0.149 0.000 0.849 343 D CB -0.485 40.248 40.800 -0.112 0.000 1.116 343 D HN 0.085 nan 8.370 nan 0.000 0.502 344 F N 2.013 121.777 119.950 -0.309 0.000 2.514 344 F HA 0.304 4.839 4.527 0.013 0.000 0.281 344 F C 0.492 176.206 175.800 -0.143 0.000 1.060 344 F CA 0.947 58.837 58.000 -0.184 0.000 1.397 344 F CB 0.142 39.095 39.000 -0.079 0.000 1.129 344 F HN 0.200 nan 8.300 nan 0.000 0.620 345 H N 0.000 118.983 119.070 -0.145 0.000 2.539 345 H HA 0.000 4.564 4.556 0.014 0.000 0.296 345 H CA 0.000 55.915 56.048 -0.222 0.000 1.023 345 H CB 0.000 29.604 29.762 -0.264 0.000 1.292 345 H HN 0.000 nan 8.280 nan 0.000 0.496