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 3mru_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSEFHSEIST LSPAPLWQFF DKICSIPHPS KHEEALAQYI VTWATEQGFD DATA SEQUENCE VRRDPTGNVF IKKPATPGME NKKGVVLQAH IDMVPQKNED TDHDFTQDPI DATA SEQUENCE QPYIDGEWVT AKGTTLGADN GIGMASCLAV LASKEIKHGP IEVLLTIDEE DATA SEQUENCE AGMTGAFGLE AGWLKGDILL NTDSEQEGEV YMGCAGGIDG AMTFDITRDA DATA SEQUENCE IPAGFITRQL TLKGLKGGHS GCDIHTGRGN ANKLIGRFLA GHAQELDLRL DATA SEQUENCE VEFRGGSLRN AIPREAFVTV ALPAENQDKL AELFNYYTEL LKTELGKIET DATA SEQUENCE DIVTFNEEVA TDAQVFAIAD QQRFIAALNA CPNGVMRMSD EVEGVVETSL DATA SEQUENCE NVGVITTEEN KVTVLCLIRS LIDSGRSQVE GMLQSVAELA GAQIEFSGAY DATA SEQUENCE PGWKPDADSE IMAIFRDMYE GIYGHKPNIM VIHAGLECGL FKEPYPNMDM DATA SEQUENCE VSFGPTIKFP HSPDEKVKID TVQLFWDQMV ALLEAIPEKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.369 176.300 0.115 0.000 1.140 1 M CA 0.000 55.377 55.300 0.128 0.000 0.988 1 M CB 0.000 32.674 32.600 0.124 0.000 1.302 2 S N 0.514 116.285 115.700 0.120 0.000 2.387 2 S HA 0.075 4.534 4.470 -0.018 0.000 0.221 2 S C 0.306 174.983 174.600 0.129 0.000 1.041 2 S CA 0.736 58.997 58.200 0.101 0.000 0.959 2 S CB -0.256 62.995 63.200 0.085 0.000 0.843 2 S HN 0.398 nan 8.310 nan 0.000 0.488 3 E N 1.596 121.874 120.200 0.129 0.000 1.979 3 E HA 0.278 4.618 4.350 -0.018 0.000 0.285 3 E C 0.065 176.730 176.600 0.109 0.000 1.188 3 E CA -0.307 56.164 56.400 0.118 0.000 1.214 3 E CB -0.467 29.279 29.700 0.077 0.000 1.210 3 E HN 0.453 nan 8.360 nan 0.000 0.477 4 F N 0.447 120.349 119.950 -0.080 0.000 2.367 4 F HA -0.043 4.474 4.527 -0.017 0.000 0.298 4 F C 1.001 176.622 175.800 -0.297 0.000 1.094 4 F CA 1.165 59.026 58.000 -0.232 0.000 1.409 4 F CB 0.332 39.101 39.000 -0.385 0.000 1.064 4 F HN 0.402 nan 8.300 nan 0.000 0.528 5 H N -1.205 117.834 119.070 -0.051 0.000 2.529 5 H HA 0.293 4.839 4.556 -0.018 0.000 0.277 5 H C 0.407 175.664 175.328 -0.118 0.000 1.004 5 H CA 0.009 55.977 56.048 -0.134 0.000 1.167 5 H CB -0.024 29.742 29.762 0.006 0.000 1.445 5 H HN -0.063 nan 8.280 nan 0.000 0.554 6 S N 1.740 117.426 115.700 -0.023 0.000 2.505 6 S HA 0.042 4.502 4.470 -0.018 0.000 0.276 6 S C 0.356 174.911 174.600 -0.076 0.000 1.274 6 S CA -0.451 57.727 58.200 -0.036 0.000 1.053 6 S CB 0.987 64.167 63.200 -0.033 0.000 0.919 6 S HN 0.304 nan 8.310 nan 0.000 0.490 7 E N 3.189 123.343 120.200 -0.076 0.000 2.200 7 E HA 0.169 4.509 4.350 -0.018 0.000 0.283 7 E C 1.059 177.592 176.600 -0.113 0.000 1.015 7 E CA -0.484 55.868 56.400 -0.080 0.000 0.819 7 E CB 0.657 30.322 29.700 -0.059 0.000 1.081 7 E HN 0.460 nan 8.360 nan 0.000 0.397 8 I N 2.011 122.527 120.570 -0.089 0.000 2.248 8 I HA -0.264 3.895 4.170 -0.018 0.000 0.248 8 I C 1.535 177.614 176.117 -0.065 0.000 1.107 8 I CA 1.125 62.362 61.300 -0.105 0.000 1.373 8 I CB -0.994 37.038 38.000 0.055 0.000 1.055 8 I HN 0.252 nan 8.210 nan 0.000 0.418 9 S N 0.180 115.877 115.700 -0.006 0.000 2.660 9 S HA -0.026 4.434 4.470 -0.018 0.000 0.223 9 S C 1.488 176.079 174.600 -0.015 0.000 0.963 9 S CA 0.972 59.191 58.200 0.033 0.000 0.932 9 S CB -0.486 62.723 63.200 0.015 0.000 0.775 9 S HN 0.678 nan 8.310 nan 0.000 0.531 10 T N -1.336 113.167 114.554 -0.086 0.000 3.091 10 T HA 0.415 4.754 4.350 -0.018 0.000 0.277 10 T C 0.255 174.859 174.700 -0.159 0.000 0.996 10 T CA -0.396 61.648 62.100 -0.092 0.000 0.897 10 T CB -0.245 68.579 68.868 -0.073 0.000 1.109 10 T HN 0.124 nan 8.240 nan 0.000 0.534 11 L N 3.206 124.237 121.223 -0.321 0.000 2.439 11 L HA 0.463 4.792 4.340 -0.018 0.000 0.269 11 L C 0.788 177.521 176.870 -0.229 0.000 1.179 11 L CA -0.660 53.875 54.840 -0.507 0.000 0.828 11 L CB 0.827 42.099 42.059 -1.312 0.000 1.106 11 L HN 0.359 nan 8.230 nan 0.000 0.467 12 S N 2.590 118.249 115.700 -0.069 0.000 2.554 12 S HA 0.541 5.000 4.470 -0.018 0.000 0.278 12 S C -2.509 172.275 174.600 0.307 0.000 1.242 12 S CA -1.467 56.795 58.200 0.104 0.000 1.051 12 S CB 1.373 64.600 63.200 0.045 0.000 0.986 12 S HN 0.354 nan 8.310 nan 0.000 0.502 13 P HA 0.313 nan 4.420 nan 0.000 0.287 13 P C 0.613 177.920 177.300 0.011 0.000 1.281 13 P CA -0.485 62.572 63.100 -0.073 0.000 0.781 13 P CB 1.366 32.719 31.700 -0.577 0.000 0.903 14 A N 6.726 129.552 122.820 0.010 0.000 1.883 14 A HA -0.105 4.204 4.320 -0.018 0.000 0.217 14 A C -0.471 177.116 177.584 0.006 0.000 1.186 14 A CA 1.792 53.858 52.037 0.047 0.000 0.624 14 A CB -2.389 16.613 19.000 0.004 0.000 0.822 14 A HN 0.389 nan 8.150 nan 0.000 0.444 15 P HA -0.189 nan 4.420 nan 0.000 0.216 15 P C 1.713 178.987 177.300 -0.042 0.000 1.154 15 P CA 1.573 64.614 63.100 -0.098 0.000 0.865 15 P CB -0.213 31.438 31.700 -0.082 0.000 0.789 16 L N -2.961 118.197 121.223 -0.108 0.000 2.072 16 L HA 0.061 4.391 4.340 -0.018 0.000 0.205 16 L C 2.160 179.072 176.870 0.069 0.000 1.079 16 L CA 1.443 56.267 54.840 -0.026 0.000 0.752 16 L CB -1.790 40.098 42.059 -0.284 0.000 0.906 16 L HN -0.104 nan 8.230 nan 0.000 0.436 17 W N 0.300 121.603 121.300 0.006 0.000 2.465 17 W HA -0.070 4.579 4.660 -0.018 0.000 0.268 17 W C 2.637 179.211 176.519 0.091 0.000 1.242 17 W CA 1.068 58.461 57.345 0.080 0.000 1.248 17 W CB -0.016 29.454 29.460 0.017 0.000 1.118 17 W HN 0.319 nan 8.180 nan 0.000 0.587 18 Q N -0.819 119.112 119.800 0.220 0.000 2.049 18 Q HA -0.163 4.166 4.340 -0.018 0.000 0.198 18 Q C 2.005 178.028 176.000 0.037 0.000 0.971 18 Q CA 1.447 57.282 55.803 0.052 0.000 0.833 18 Q CB -0.772 27.899 28.738 -0.112 0.000 0.896 18 Q HN 0.340 nan 8.270 nan 0.000 0.434 19 F N -0.220 119.751 119.950 0.035 0.000 2.126 19 F HA -0.259 4.256 4.527 -0.020 0.000 0.299 19 F C 2.130 177.940 175.800 0.016 0.000 1.096 19 F CA 0.695 58.682 58.000 -0.022 0.000 1.255 19 F CB -0.112 38.840 39.000 -0.080 0.000 0.997 19 F HN 0.102 nan 8.300 nan 0.000 0.479 20 F N 1.155 121.183 119.950 0.131 0.000 2.134 20 F HA -0.239 4.277 4.527 -0.018 0.000 0.299 20 F C 2.240 178.093 175.800 0.087 0.000 1.097 20 F CA 1.696 59.729 58.000 0.054 0.000 1.264 20 F CB -0.669 38.318 39.000 -0.022 0.000 1.001 20 F HN -0.103 nan 8.300 nan 0.000 0.479 21 D N 0.241 120.675 120.400 0.056 0.000 2.144 21 D HA -0.202 4.428 4.640 -0.018 0.000 0.199 21 D C 2.162 178.382 176.300 -0.133 0.000 0.984 21 D CA 1.131 55.094 54.000 -0.061 0.000 0.834 21 D CB -0.104 40.717 40.800 0.035 0.000 0.955 21 D HN 0.205 nan 8.370 nan 0.000 0.465 22 K N 0.438 120.787 120.400 -0.087 0.000 2.001 22 K HA -0.001 4.309 4.320 -0.018 0.000 0.208 22 K C 2.270 178.740 176.600 -0.216 0.000 1.048 22 K CA 0.892 57.096 56.287 -0.139 0.000 0.932 22 K CB -0.595 31.854 32.500 -0.085 0.000 0.715 22 K HN 0.135 nan 8.250 nan 0.000 0.437 23 I N 0.470 120.924 120.570 -0.194 0.000 2.236 23 I HA -0.423 3.737 4.170 -0.018 0.000 0.249 23 I C 2.169 178.102 176.117 -0.307 0.000 1.102 23 I CA 1.221 62.346 61.300 -0.293 0.000 1.365 23 I CB -0.328 37.528 38.000 -0.241 0.000 1.051 23 I HN 0.297 nan 8.210 nan 0.000 0.420 24 C N 0.288 119.369 119.300 -0.364 0.000 2.422 24 C HA -0.125 4.324 4.460 -0.018 0.000 0.279 24 C C 3.227 178.158 174.990 -0.099 0.000 1.305 24 C CA 1.416 60.283 59.018 -0.251 0.000 1.757 24 C CB -1.154 26.358 27.740 -0.381 0.000 1.962 24 C HN 0.679 nan 8.230 nan 0.000 0.499 25 S N 0.588 116.209 115.700 -0.132 0.000 2.461 25 S HA 0.028 4.487 4.470 -0.018 0.000 0.228 25 S C 0.673 175.230 174.600 -0.072 0.000 1.005 25 S CA 0.515 58.658 58.200 -0.095 0.000 0.942 25 S CB -0.336 62.793 63.200 -0.118 0.000 0.776 25 S HN 0.599 nan 8.310 nan 0.000 0.514 26 I N 1.150 121.671 120.570 -0.082 0.000 2.354 26 I HA 0.578 4.738 4.170 -0.018 0.000 0.286 26 I C -3.411 172.784 176.117 0.130 0.000 1.007 26 I CA -2.939 58.342 61.300 -0.032 0.000 1.167 26 I CB 1.062 38.997 38.000 -0.108 0.000 1.320 26 I HN -0.192 nan 8.210 nan 0.000 0.458 27 P HA 0.093 nan 4.420 nan 0.000 0.257 27 P C -0.708 176.760 177.300 0.281 0.000 1.189 27 P CA 0.734 63.957 63.100 0.206 0.000 0.780 27 P CB -0.175 31.579 31.700 0.089 0.000 0.772 28 H N 3.064 122.190 119.070 0.093 0.000 2.380 28 H HA 0.455 5.001 4.556 -0.017 0.000 0.231 28 H C -3.132 172.271 175.328 0.125 0.000 1.415 28 H CA -2.769 53.346 56.048 0.112 0.000 1.433 28 H CB 0.208 30.018 29.762 0.079 0.000 1.544 28 H HN 0.157 nan 8.280 nan 0.000 0.503 29 P HA 0.118 nan 4.420 nan 0.000 0.279 29 P C 0.241 177.586 177.300 0.075 0.000 1.276 29 P CA -0.438 62.644 63.100 -0.031 0.000 0.801 29 P CB 0.841 32.485 31.700 -0.093 0.000 1.127 30 S N 1.315 117.044 115.700 0.048 0.000 2.558 30 S HA -0.009 4.451 4.470 -0.018 0.000 0.291 30 S C 0.628 175.348 174.600 0.200 0.000 1.306 30 S CA 0.187 58.442 58.200 0.092 0.000 1.056 30 S CB -0.394 62.827 63.200 0.034 0.000 0.836 30 S HN 0.446 nan 8.310 nan 0.000 0.504 31 K N 0.223 120.719 120.400 0.160 0.000 3.547 31 K HA -0.195 4.115 4.320 -0.018 0.000 0.309 31 K C -0.374 176.237 176.600 0.017 0.000 1.324 31 K CA 1.484 57.839 56.287 0.114 0.000 0.988 31 K CB -1.580 30.981 32.500 0.101 0.000 1.261 31 K HN 0.828 nan 8.250 nan 0.000 0.444 32 H N 0.628 119.733 119.070 0.058 0.000 2.510 32 H HA 0.135 4.680 4.556 -0.018 0.000 0.266 32 H C 1.347 176.732 175.328 0.096 0.000 1.146 32 H CA 0.179 56.270 56.048 0.072 0.000 0.993 32 H CB 0.540 30.347 29.762 0.075 0.000 1.727 32 H HN 0.199 nan 8.280 nan 0.000 0.590 33 E N 0.459 120.762 120.200 0.170 0.000 2.130 33 E HA -0.148 4.191 4.350 -0.018 0.000 0.196 33 E C 0.086 176.755 176.600 0.115 0.000 0.998 33 E CA 0.784 57.272 56.400 0.147 0.000 0.806 33 E CB -0.034 29.730 29.700 0.108 0.000 0.738 33 E HN 0.439 nan 8.360 nan 0.000 0.459 34 E N 0.680 120.930 120.200 0.083 0.000 2.406 34 E HA 0.205 4.545 4.350 -0.018 0.000 0.258 34 E C 0.462 177.117 176.600 0.092 0.000 1.043 34 E CA 0.804 57.247 56.400 0.072 0.000 0.929 34 E CB 1.117 30.843 29.700 0.042 0.000 0.969 34 E HN 0.363 nan 8.360 nan 0.000 0.462 35 A N 2.685 125.565 122.820 0.099 0.000 3.421 35 A HA -0.192 4.118 4.320 -0.018 0.000 0.196 35 A C 0.899 178.553 177.584 0.116 0.000 1.140 35 A CA 0.241 52.340 52.037 0.104 0.000 1.631 35 A CB -1.147 17.918 19.000 0.110 0.000 0.757 35 A HN 0.419 nan 8.150 nan 0.000 0.468 36 L N 0.500 121.789 121.223 0.110 0.000 2.357 36 L HA 0.660 4.989 4.340 -0.018 0.000 0.211 36 L C 2.514 179.459 176.870 0.125 0.000 1.075 36 L CA 2.468 57.369 54.840 0.102 0.000 0.830 36 L CB -0.560 41.508 42.059 0.015 0.000 0.996 36 L HN 0.817 nan 8.230 nan 0.000 0.467 37 A N -0.844 122.035 122.820 0.098 0.000 1.902 37 A HA -0.197 4.112 4.320 -0.018 0.000 0.217 37 A C 2.139 179.782 177.584 0.099 0.000 1.181 37 A CA 1.464 53.550 52.037 0.081 0.000 0.623 37 A CB -0.472 18.569 19.000 0.069 0.000 0.818 37 A HN 0.481 nan 8.150 nan 0.000 0.443 38 Q N -1.307 118.562 119.800 0.116 0.000 2.002 38 Q HA -0.213 4.116 4.340 -0.018 0.000 0.204 38 Q C 1.980 178.071 176.000 0.152 0.000 0.988 38 Q CA 2.147 58.024 55.803 0.123 0.000 0.843 38 Q CB -0.837 27.974 28.738 0.121 0.000 0.908 38 Q HN 0.826 nan 8.270 nan 0.000 0.420 39 Y N 1.342 121.691 120.300 0.082 0.000 2.081 39 Y HA -0.268 4.272 4.550 -0.017 0.000 0.280 39 Y C 2.012 178.007 175.900 0.159 0.000 1.163 39 Y CA 1.601 59.767 58.100 0.110 0.000 1.135 39 Y CB -0.399 38.102 38.460 0.069 0.000 0.970 39 Y HN 0.043 nan 8.280 nan 0.000 0.498 40 I N 0.422 120.995 120.570 0.004 0.000 2.127 40 I HA -0.282 3.877 4.170 -0.018 0.000 0.241 40 I C 2.648 178.794 176.117 0.047 0.000 1.075 40 I CA 1.998 63.256 61.300 -0.069 0.000 1.334 40 I CB -2.058 35.929 38.000 -0.022 0.000 1.040 40 I HN 0.380 nan 8.210 nan 0.000 0.405 41 V N 0.378 120.335 119.914 0.072 0.000 2.233 41 V HA -0.280 3.829 4.120 -0.018 0.000 0.247 41 V C 2.685 178.836 176.094 0.095 0.000 1.050 41 V CA 2.735 65.096 62.300 0.101 0.000 1.010 41 V CB -2.205 29.675 31.823 0.095 0.000 0.637 41 V HN 0.550 nan 8.190 nan 0.000 0.444 42 T N -3.198 111.396 114.554 0.066 0.000 2.699 42 T HA -0.348 3.991 4.350 -0.018 0.000 0.268 42 T C 1.563 176.281 174.700 0.031 0.000 1.036 42 T CA 1.990 64.119 62.100 0.048 0.000 1.147 42 T CB -1.079 67.827 68.868 0.063 0.000 0.862 42 T HN 0.760 nan 8.240 nan 0.000 0.446 43 W N 2.384 123.559 121.300 -0.209 0.000 2.333 43 W HA 0.012 4.660 4.660 -0.020 0.000 0.316 43 W C 2.737 179.244 176.519 -0.021 0.000 1.215 43 W CA 1.786 59.009 57.345 -0.203 0.000 1.278 43 W CB -0.633 28.556 29.460 -0.451 0.000 1.154 43 W HN 0.340 nan 8.180 nan 0.000 0.486 44 A N -0.435 122.587 122.820 0.337 0.000 2.067 44 A HA -0.125 4.185 4.320 -0.018 0.000 0.219 44 A C 1.812 179.470 177.584 0.123 0.000 1.158 44 A CA 2.096 54.340 52.037 0.345 0.000 0.661 44 A CB -1.208 18.064 19.000 0.455 0.000 0.801 44 A HN 0.362 nan 8.150 nan 0.000 0.452 45 T N 0.307 114.882 114.554 0.035 0.000 2.643 45 T HA -0.159 4.180 4.350 -0.018 0.000 0.264 45 T C 1.674 176.285 174.700 -0.148 0.000 1.045 45 T CA 1.559 63.644 62.100 -0.026 0.000 1.155 45 T CB -0.390 68.474 68.868 -0.006 0.000 0.863 45 T HN 0.666 nan 8.240 nan 0.000 0.420 46 E N 1.097 121.176 120.200 -0.201 0.000 2.208 46 E HA -0.202 4.137 4.350 -0.018 0.000 0.202 46 E C 2.192 178.574 176.600 -0.362 0.000 1.014 46 E CA 0.959 57.203 56.400 -0.260 0.000 0.819 46 E CB -0.105 29.425 29.700 -0.283 0.000 0.735 46 E HN 0.495 nan 8.360 nan 0.000 0.469 47 Q N -0.785 118.704 119.800 -0.518 0.000 2.403 47 Q HA 0.074 4.403 4.340 -0.018 0.000 0.203 47 Q C 1.004 176.581 176.000 -0.705 0.000 0.932 47 Q CA 0.745 56.162 55.803 -0.643 0.000 0.945 47 Q CB 1.037 29.281 28.738 -0.824 0.000 1.045 47 Q HN 0.369 nan 8.270 nan 0.000 0.511 48 G N 1.568 110.091 108.800 -0.462 0.000 2.289 48 G HA2 -0.241 3.709 3.960 -0.018 0.000 0.280 48 G HA3 -0.241 3.709 3.960 -0.018 0.000 0.280 48 G C -0.520 174.177 174.900 -0.338 0.000 1.089 48 G CA -0.233 44.665 45.100 -0.336 0.000 0.939 48 G HN 0.161 nan 8.290 nan 0.000 0.499 49 F N -0.187 119.741 119.950 -0.037 0.000 2.399 49 F HA 0.529 5.041 4.527 -0.025 0.000 0.328 49 F C 0.702 176.513 175.800 0.019 0.000 1.084 49 F CA -1.495 56.510 58.000 0.008 0.000 1.053 49 F CB 1.290 40.312 39.000 0.036 0.000 1.209 49 F HN 0.080 nan 8.300 nan 0.000 0.502 50 D N 1.308 121.851 120.400 0.239 0.000 2.336 50 D HA 0.411 5.041 4.640 -0.018 0.000 0.249 50 D C -1.199 175.200 176.300 0.166 0.000 1.213 50 D CA 0.250 54.338 54.000 0.148 0.000 0.870 50 D CB 0.605 41.468 40.800 0.106 0.000 1.076 50 D HN 0.161 nan 8.370 nan 0.000 0.483 51 V N 5.598 125.603 119.914 0.150 0.000 2.407 51 V HA 0.521 4.630 4.120 -0.018 0.000 0.291 51 V C -0.107 176.073 176.094 0.142 0.000 1.018 51 V CA -0.807 61.587 62.300 0.157 0.000 0.842 51 V CB 1.163 33.082 31.823 0.161 0.000 0.996 51 V HN 0.529 nan 8.190 nan 0.000 0.426 52 R N 4.122 124.727 120.500 0.174 0.000 2.807 52 R HA 0.772 5.101 4.340 -0.018 0.000 0.276 52 R C -0.991 175.444 176.300 0.225 0.000 0.979 52 R CA -1.194 55.007 56.100 0.168 0.000 0.928 52 R CB 1.718 32.102 30.300 0.140 0.000 1.191 52 R HN 0.558 nan 8.270 nan 0.000 0.471 53 R N 0.238 120.845 120.500 0.179 0.000 2.828 53 R HA 0.362 4.692 4.340 -0.018 0.000 0.264 53 R C -0.807 175.518 176.300 0.043 0.000 1.022 53 R CA -0.336 55.861 56.100 0.162 0.000 1.021 53 R CB 1.014 31.382 30.300 0.114 0.000 1.163 53 R HN 0.904 nan 8.270 nan 0.000 0.494 54 D N 1.554 121.878 120.400 -0.127 0.000 2.385 54 D HA 0.303 4.932 4.640 -0.018 0.000 0.254 54 D C -1.815 174.382 176.300 -0.171 0.000 1.053 54 D CA -1.985 51.747 54.000 -0.446 0.000 0.992 54 D CB 0.507 40.664 40.800 -1.072 0.000 1.145 54 D HN 0.205 nan 8.370 nan 0.000 0.523 55 P HA -0.163 nan 4.420 nan 0.000 0.218 55 P C 1.116 178.378 177.300 -0.062 0.000 1.152 55 P CA 1.984 65.048 63.100 -0.059 0.000 0.857 55 P CB -0.002 31.671 31.700 -0.045 0.000 0.787 56 T N -2.514 111.978 114.554 -0.102 0.000 3.188 56 T HA 0.347 4.686 4.350 -0.018 0.000 0.250 56 T C 1.086 175.763 174.700 -0.038 0.000 1.077 56 T CA 0.420 62.480 62.100 -0.066 0.000 0.967 56 T CB -1.279 67.537 68.868 -0.086 0.000 1.006 56 T HN 0.292 nan 8.240 nan 0.000 0.552 57 G N 1.768 110.553 108.800 -0.025 0.000 2.149 57 G HA2 -0.201 3.749 3.960 -0.018 0.000 0.235 57 G HA3 -0.201 3.749 3.960 -0.018 0.000 0.235 57 G C -0.252 174.659 174.900 0.020 0.000 1.018 57 G CA -0.265 44.839 45.100 0.007 0.000 0.728 57 G HN 0.584 nan 8.290 nan 0.000 0.508 58 N N -0.480 118.242 118.700 0.037 0.000 2.456 58 N HA 0.570 5.299 4.740 -0.018 0.000 0.296 58 N C 0.047 175.605 175.510 0.080 0.000 1.102 58 N CA -0.325 52.716 53.050 -0.015 0.000 0.924 58 N CB 2.231 40.638 38.487 -0.134 0.000 1.186 58 N HN 0.079 nan 8.380 nan 0.000 0.492 59 V N 2.231 122.083 119.914 -0.104 0.000 2.472 59 V HA 0.511 4.621 4.120 -0.018 0.000 0.290 59 V C -0.723 175.267 176.094 -0.174 0.000 1.037 59 V CA -0.483 61.832 62.300 0.026 0.000 0.908 59 V CB 0.292 32.112 31.823 -0.004 0.000 0.985 59 V HN 0.408 nan 8.190 nan 0.000 0.454 60 F N 4.533 124.484 119.950 0.002 0.000 2.529 60 F HA 0.714 5.229 4.527 -0.020 0.000 0.320 60 F C -0.194 175.615 175.800 0.016 0.000 1.118 60 F CA -0.936 57.071 58.000 0.010 0.000 0.915 60 F CB 1.638 40.690 39.000 0.087 0.000 1.161 60 F HN 0.201 nan 8.300 nan 0.000 0.445 61 I N 2.972 123.608 120.570 0.110 0.000 2.512 61 I HA 0.311 4.471 4.170 -0.018 0.000 0.287 61 I C -0.716 175.387 176.117 -0.024 0.000 1.069 61 I CA -0.707 60.614 61.300 0.035 0.000 1.056 61 I CB 2.253 40.216 38.000 -0.062 0.000 1.229 61 I HN 0.467 nan 8.210 nan 0.000 0.429 62 K N 6.509 126.930 120.400 0.035 0.000 2.240 62 K HA 0.437 4.746 4.320 -0.018 0.000 0.271 62 K C -0.849 175.795 176.600 0.073 0.000 1.018 62 K CA -0.670 55.643 56.287 0.044 0.000 0.874 62 K CB 1.341 33.894 32.500 0.089 0.000 1.098 62 K HN 0.468 nan 8.250 nan 0.000 0.458 63 K N 6.267 126.678 120.400 0.019 0.000 2.413 63 K HA 0.405 4.715 4.320 -0.018 0.000 0.257 63 K C -2.526 174.180 176.600 0.177 0.000 0.946 63 K CA -2.098 54.280 56.287 0.151 0.000 0.823 63 K CB 1.456 33.978 32.500 0.037 0.000 1.109 63 K HN 0.297 nan 8.250 nan 0.000 0.427 64 P HA 0.051 nan 4.420 nan 0.000 0.274 64 P C -0.653 176.759 177.300 0.188 0.000 1.237 64 P CA -0.354 62.840 63.100 0.157 0.000 0.793 64 P CB 0.900 32.672 31.700 0.120 0.000 0.977 65 A N 2.323 125.225 122.820 0.136 0.000 2.555 65 A HA 0.260 4.569 4.320 -0.018 0.000 0.233 65 A C 0.947 178.515 177.584 -0.026 0.000 1.060 65 A CA 0.304 52.395 52.037 0.090 0.000 0.759 65 A CB -0.904 18.129 19.000 0.056 0.000 0.995 65 A HN 0.680 nan 8.150 nan 0.000 0.506 66 T N 0.890 115.321 114.554 -0.205 0.000 2.926 66 T HA 0.427 4.766 4.350 -0.018 0.000 0.307 66 T C -2.459 172.190 174.700 -0.085 0.000 1.059 66 T CA -1.356 60.638 62.100 -0.178 0.000 1.122 66 T CB 0.187 68.885 68.868 -0.283 0.000 0.972 66 T HN 0.501 nan 8.240 nan 0.000 0.545 67 P HA 0.170 nan 4.420 nan 0.000 0.257 67 P C 1.109 178.391 177.300 -0.030 0.000 1.162 67 P CA 1.152 64.234 63.100 -0.029 0.000 0.762 67 P CB 0.031 31.717 31.700 -0.023 0.000 0.753 68 G N 3.081 111.869 108.800 -0.020 0.000 2.541 68 G HA2 -0.222 3.727 3.960 -0.018 0.000 0.201 68 G HA3 -0.222 3.727 3.960 -0.018 0.000 0.201 68 G C 0.318 175.211 174.900 -0.011 0.000 1.026 68 G CA -0.055 45.035 45.100 -0.017 0.000 0.687 68 G HN 0.465 nan 8.290 nan 0.000 0.492 69 M N 1.609 121.202 119.600 -0.011 0.000 2.785 69 M HA 0.381 4.850 4.480 -0.018 0.000 0.374 69 M C 1.002 177.310 176.300 0.012 0.000 1.221 69 M CA 0.092 55.393 55.300 0.002 0.000 0.912 69 M CB 0.988 33.591 32.600 0.006 0.000 1.355 69 M HN 0.292 nan 8.290 nan 0.000 0.513 70 E N 0.163 120.369 120.200 0.009 0.000 2.333 70 E HA -0.174 4.165 4.350 -0.018 0.000 0.198 70 E C 1.298 177.908 176.600 0.018 0.000 1.007 70 E CA 0.692 57.101 56.400 0.016 0.000 0.845 70 E CB -0.208 29.499 29.700 0.011 0.000 0.766 70 E HN 0.484 nan 8.360 nan 0.000 0.507 71 N N 1.077 119.786 118.700 0.014 0.000 2.635 71 N HA -0.131 4.599 4.740 -0.018 0.000 0.191 71 N C -0.654 174.867 175.510 0.018 0.000 1.155 71 N CA 0.641 53.699 53.050 0.014 0.000 0.927 71 N CB -0.062 38.431 38.487 0.011 0.000 0.976 71 N HN 0.070 nan 8.380 nan 0.000 0.448 72 K N -2.905 117.510 120.400 0.024 0.000 1.129 72 K HA -0.258 4.051 4.320 -0.018 0.000 0.768 72 K C 0.109 176.725 176.600 0.027 0.000 1.987 72 K CA 0.659 56.963 56.287 0.029 0.000 1.235 72 K CB -0.932 31.584 32.500 0.027 0.000 2.286 72 K HN 0.033 nan 8.250 nan 0.000 0.408 73 K N -1.146 119.270 120.400 0.027 0.000 1.057 73 K HA 0.068 4.377 4.320 -0.018 0.000 0.072 73 K C -0.507 176.106 176.600 0.023 0.000 2.360 73 K CA 1.471 57.773 56.287 0.025 0.000 0.953 73 K CB -0.524 31.991 32.500 0.025 0.000 2.617 73 K HN 1.346 nan 8.250 nan 0.000 0.311 74 G N 1.605 110.419 108.800 0.022 0.000 3.016 74 G HA2 -0.155 3.795 3.960 -0.018 0.000 0.299 74 G HA3 -0.155 3.795 3.960 -0.018 0.000 0.299 74 G C -0.313 174.586 174.900 -0.002 0.000 0.290 74 G CA 0.456 45.563 45.100 0.012 0.000 1.161 74 G HN 0.279 nan 8.290 nan 0.000 0.551 75 V N 3.152 123.055 119.914 -0.018 0.000 2.962 75 V HA 0.718 4.828 4.120 -0.018 0.000 0.313 75 V C 0.135 176.190 176.094 -0.066 0.000 1.099 75 V CA -0.821 61.459 62.300 -0.034 0.000 0.971 75 V CB 2.485 34.291 31.823 -0.027 0.000 1.028 75 V HN 1.056 nan 8.190 nan 0.000 0.430 76 V N 4.153 124.018 119.914 -0.083 0.000 2.380 76 V HA 0.448 4.557 4.120 -0.018 0.000 0.286 76 V C -0.368 175.658 176.094 -0.114 0.000 1.015 76 V CA -0.436 61.788 62.300 -0.127 0.000 0.834 76 V CB 1.289 32.994 31.823 -0.196 0.000 1.009 76 V HN 0.636 nan 8.190 nan 0.000 0.428 77 L N 4.375 125.531 121.223 -0.111 0.000 2.331 77 L HA 0.579 4.909 4.340 -0.018 0.000 0.278 77 L C 0.141 176.940 176.870 -0.120 0.000 1.106 77 L CA 0.224 55.013 54.840 -0.085 0.000 0.824 77 L CB 0.848 42.855 42.059 -0.086 0.000 1.142 77 L HN 0.612 nan 8.230 nan 0.000 0.443 78 Q N 2.637 122.387 119.800 -0.083 0.000 2.315 78 Q HA 0.792 5.121 4.340 -0.018 0.000 0.273 78 Q C -1.894 174.082 176.000 -0.040 0.000 1.053 78 Q CA -0.466 55.281 55.803 -0.095 0.000 0.817 78 Q CB 2.808 31.475 28.738 -0.120 0.000 1.326 78 Q HN 0.787 nan 8.270 nan 0.000 0.423 79 A N 2.225 125.014 122.820 -0.051 0.000 2.588 79 A HA 0.748 5.058 4.320 -0.018 0.000 0.290 79 A C -1.875 175.707 177.584 -0.003 0.000 1.136 79 A CA -0.592 51.410 52.037 -0.059 0.000 0.681 79 A CB 1.140 20.054 19.000 -0.143 0.000 1.282 79 A HN 0.948 nan 8.150 nan 0.000 0.421 80 H N -1.510 117.552 119.070 -0.013 0.000 2.569 80 H HA 0.744 5.289 4.556 -0.017 0.000 0.357 80 H C -0.054 175.284 175.328 0.017 0.000 1.153 80 H CA -0.786 55.263 56.048 0.001 0.000 1.193 80 H CB 0.761 30.531 29.762 0.014 0.000 1.602 80 H HN 0.342 nan 8.280 nan 0.000 0.523 81 I N 0.392 121.037 120.570 0.125 0.000 2.400 81 I HA -0.109 4.050 4.170 -0.018 0.000 0.248 81 I C 0.675 176.945 176.117 0.256 0.000 1.109 81 I CA 0.526 61.886 61.300 0.101 0.000 1.425 81 I CB -0.170 37.879 38.000 0.081 0.000 1.094 81 I HN 0.764 nan 8.210 nan 0.000 0.425 82 D N 2.328 122.915 120.400 0.312 0.000 2.423 82 D HA 0.002 4.631 4.640 -0.018 0.000 0.238 82 D C -0.110 176.360 176.300 0.283 0.000 1.142 82 D CA 0.038 54.203 54.000 0.276 0.000 0.884 82 D CB 1.697 42.602 40.800 0.176 0.000 1.199 82 D HN 0.129 nan 8.370 nan 0.000 0.438 83 M N 1.447 121.100 119.600 0.088 0.000 2.686 83 M HA 0.439 4.908 4.480 -0.018 0.000 0.262 83 M C -1.358 174.917 176.300 -0.042 0.000 1.139 83 M CA -0.886 54.402 55.300 -0.021 0.000 0.928 83 M CB 1.818 34.216 32.600 -0.337 0.000 1.482 83 M HN 0.235 nan 8.290 nan 0.000 0.545 84 V N 2.741 122.597 119.914 -0.097 0.000 2.409 84 V HA 0.452 4.561 4.120 -0.018 0.000 0.291 84 V C -2.327 173.613 176.094 -0.257 0.000 1.020 84 V CA -1.354 60.866 62.300 -0.133 0.000 0.848 84 V CB 1.310 33.075 31.823 -0.097 0.000 0.990 84 V HN 0.675 nan 8.190 nan 0.000 0.430 85 P HA 0.299 nan 4.420 nan 0.000 0.277 85 P C -0.930 175.798 177.300 -0.953 0.000 1.354 85 P CA -0.166 62.203 63.100 -1.219 0.000 0.891 85 P CB 0.580 31.631 31.700 -1.082 0.000 1.058 86 Q N 2.980 122.389 119.800 -0.652 0.000 2.263 86 Q HA 0.281 4.610 4.340 -0.018 0.000 0.266 86 Q C -0.277 175.814 176.000 0.151 0.000 1.002 86 Q CA -0.808 54.880 55.803 -0.192 0.000 0.790 86 Q CB 3.058 31.750 28.738 -0.077 0.000 1.272 86 Q HN 0.371 nan 8.270 nan 0.000 0.435 87 K N 0.963 121.495 120.400 0.220 0.000 2.185 87 K HA 0.404 4.713 4.320 -0.018 0.000 0.240 87 K C -0.278 176.386 176.600 0.106 0.000 0.983 87 K CA -0.824 55.612 56.287 0.249 0.000 0.873 87 K CB 0.933 33.629 32.500 0.326 0.000 1.118 87 K HN 0.436 nan 8.250 nan 0.000 0.441 88 N N 0.890 119.630 118.700 0.065 0.000 2.525 88 N HA -0.002 4.727 4.740 -0.018 0.000 0.271 88 N C -0.597 174.935 175.510 0.036 0.000 1.194 88 N CA -0.412 52.657 53.050 0.033 0.000 0.964 88 N CB 0.594 39.092 38.487 0.017 0.000 1.126 88 N HN 0.431 nan 8.380 nan 0.000 0.452 89 E N 2.757 122.970 120.200 0.021 0.000 1.972 89 E HA 0.084 4.423 4.350 -0.018 0.000 0.292 89 E C -0.872 175.737 176.600 0.015 0.000 1.193 89 E CA 0.109 56.521 56.400 0.020 0.000 1.228 89 E CB -0.082 29.624 29.700 0.010 0.000 1.167 89 E HN 0.535 nan 8.360 nan 0.000 0.479 90 D N 0.245 120.657 120.400 0.020 0.000 4.439 90 D HA -0.054 4.575 4.640 -0.018 0.000 0.098 90 D C -1.155 175.153 176.300 0.013 0.000 0.423 90 D CA 0.250 54.258 54.000 0.013 0.000 0.602 90 D CB -0.664 40.140 40.800 0.005 0.000 1.633 90 D HN 0.437 nan 8.370 nan 0.000 0.146 91 T N -2.356 112.212 114.554 0.023 0.000 2.982 91 T HA 0.493 4.832 4.350 -0.018 0.000 0.321 91 T C -1.087 173.635 174.700 0.037 0.000 1.229 91 T CA -0.852 61.261 62.100 0.021 0.000 1.044 91 T CB 2.495 71.370 68.868 0.012 0.000 1.184 91 T HN -0.158 nan 8.240 nan 0.000 0.477 92 D N 1.402 121.819 120.400 0.029 0.000 2.325 92 D HA 0.296 4.926 4.640 -0.018 0.000 0.251 92 D C -0.552 175.776 176.300 0.046 0.000 1.196 92 D CA 0.227 54.243 54.000 0.026 0.000 0.866 92 D CB 0.294 41.093 40.800 -0.001 0.000 1.101 92 D HN 0.617 nan 8.370 nan 0.000 0.476 93 H N 3.453 122.466 119.070 -0.094 0.000 3.277 93 H HA 0.135 4.681 4.556 -0.018 0.000 0.329 93 H C -1.512 173.707 175.328 -0.181 0.000 1.034 93 H CA -0.728 55.192 56.048 -0.214 0.000 1.530 93 H CB 1.074 30.596 29.762 -0.399 0.000 1.837 93 H HN 0.413 nan 8.280 nan 0.000 0.493 94 D N 4.066 124.250 120.400 -0.359 0.000 2.422 94 D HA 0.088 4.718 4.640 -0.018 0.000 0.227 94 D C 0.889 177.032 176.300 -0.263 0.000 1.190 94 D CA -0.228 53.659 54.000 -0.187 0.000 0.905 94 D CB 0.203 40.923 40.800 -0.134 0.000 1.034 94 D HN 0.358 nan 8.370 nan 0.000 0.507 95 F N 1.045 120.960 119.950 -0.058 0.000 2.120 95 F HA -0.258 4.258 4.527 -0.018 0.000 0.300 95 F C 2.840 178.574 175.800 -0.110 0.000 1.095 95 F CA 1.643 59.633 58.000 -0.017 0.000 1.249 95 F CB -0.788 38.212 39.000 -0.001 0.000 0.995 95 F HN 0.439 nan 8.300 nan 0.000 0.480 96 T N -2.549 112.010 114.554 0.008 0.000 2.803 96 T HA -0.240 4.099 4.350 -0.018 0.000 0.269 96 T C 1.660 176.354 174.700 -0.010 0.000 1.052 96 T CA 1.786 63.850 62.100 -0.061 0.000 1.136 96 T CB -0.271 68.564 68.868 -0.056 0.000 0.864 96 T HN 0.427 nan 8.240 nan 0.000 0.467 97 Q N 0.003 119.764 119.800 -0.065 0.000 2.422 97 Q HA 0.166 4.496 4.340 -0.018 0.000 0.255 97 Q C -0.334 175.581 176.000 -0.142 0.000 0.864 97 Q CA -0.080 55.676 55.803 -0.078 0.000 0.968 97 Q CB 0.670 29.363 28.738 -0.076 0.000 1.130 97 Q HN 0.488 nan 8.270 nan 0.000 0.556 98 D N 2.553 122.772 120.400 -0.302 0.000 2.264 98 D HA 0.190 4.819 4.640 -0.018 0.000 0.249 98 D C -2.284 173.880 176.300 -0.226 0.000 1.070 98 D CA -1.657 52.101 54.000 -0.404 0.000 0.912 98 D CB 0.976 41.252 40.800 -0.873 0.000 1.193 98 D HN 0.013 nan 8.370 nan 0.000 0.427 99 P HA 0.239 nan 4.420 nan 0.000 0.277 99 P C -0.404 176.966 177.300 0.117 0.000 1.240 99 P CA -0.560 62.551 63.100 0.018 0.000 0.798 99 P CB 0.798 32.489 31.700 -0.016 0.000 0.979 100 I N 1.649 122.260 120.570 0.069 0.000 2.496 100 I HA 0.078 4.237 4.170 -0.018 0.000 0.285 100 I C 1.106 177.236 176.117 0.020 0.000 1.080 100 I CA 0.515 61.831 61.300 0.028 0.000 1.404 100 I CB -0.317 37.687 38.000 0.007 0.000 1.403 100 I HN 0.208 nan 8.210 nan 0.000 0.539 101 Q N 7.827 127.647 119.800 0.034 0.000 2.571 101 Q HA 0.300 4.629 4.340 -0.018 0.000 0.222 101 Q C -2.216 173.857 176.000 0.122 0.000 1.167 101 Q CA -1.810 54.026 55.803 0.054 0.000 0.966 101 Q CB 0.405 29.169 28.738 0.044 0.000 1.274 101 Q HN 0.410 nan 8.270 nan 0.000 0.552 102 P HA 0.015 nan 4.420 nan 0.000 0.275 102 P C -1.287 176.154 177.300 0.235 0.000 1.228 102 P CA -0.026 63.178 63.100 0.175 0.000 0.786 102 P CB 0.489 32.289 31.700 0.167 0.000 0.927 103 Y N -0.349 119.994 120.300 0.072 0.000 2.644 103 Y HA 0.717 5.256 4.550 -0.017 0.000 0.338 103 Y C -1.110 174.824 175.900 0.057 0.000 1.119 103 Y CA -1.578 56.544 58.100 0.036 0.000 1.060 103 Y CB 1.023 39.495 38.460 0.021 0.000 1.294 103 Y HN 0.094 nan 8.280 nan 0.000 0.472 104 I N 2.388 122.988 120.570 0.050 0.000 2.339 104 I HA 0.275 4.434 4.170 -0.018 0.000 0.290 104 I C -1.174 174.970 176.117 0.046 0.000 0.994 104 I CA -0.224 61.053 61.300 -0.038 0.000 1.191 104 I CB 1.331 39.306 38.000 -0.042 0.000 1.343 104 I HN 0.592 nan 8.210 nan 0.000 0.458 105 D N 5.490 125.888 120.400 -0.005 0.000 2.375 105 D HA 0.490 5.120 4.640 -0.018 0.000 0.259 105 D C 0.446 176.840 176.300 0.157 0.000 1.235 105 D CA 0.599 54.669 54.000 0.116 0.000 0.924 105 D CB 0.950 41.832 40.800 0.138 0.000 1.143 105 D HN 0.783 nan 8.370 nan 0.000 0.529 106 G N 4.100 112.973 108.800 0.121 0.000 2.559 106 G HA2 -0.314 3.635 3.960 -0.018 0.000 0.282 106 G HA3 -0.314 3.635 3.960 -0.018 0.000 0.282 106 G C 0.637 175.561 174.900 0.039 0.000 1.177 106 G CA 0.373 45.542 45.100 0.115 0.000 0.960 106 G HN 0.514 nan 8.290 nan 0.000 0.540 107 E N -0.116 120.087 120.200 0.004 0.000 2.463 107 E HA 0.373 4.713 4.350 -0.018 0.000 0.193 107 E C -0.066 176.183 176.600 -0.585 0.000 1.041 107 E CA -0.094 56.121 56.400 -0.308 0.000 0.879 107 E CB 0.244 29.707 29.700 -0.395 0.000 0.997 107 E HN 0.488 nan 8.360 nan 0.000 0.478 108 W N 0.094 121.382 121.300 -0.021 0.000 2.962 108 W HA 0.538 5.188 4.660 -0.017 0.000 0.341 108 W C -0.899 175.576 176.519 -0.074 0.000 1.155 108 W CA -0.910 56.418 57.345 -0.028 0.000 1.165 108 W CB 1.475 30.916 29.460 -0.032 0.000 1.435 108 W HN -0.340 nan 8.180 nan 0.000 0.546 109 V N 1.942 121.994 119.914 0.230 0.000 2.483 109 V HA 0.647 4.757 4.120 -0.018 0.000 0.297 109 V C -0.344 175.787 176.094 0.062 0.000 1.027 109 V CA -0.498 61.850 62.300 0.080 0.000 0.855 109 V CB 1.543 33.481 31.823 0.192 0.000 0.995 109 V HN 0.555 nan 8.190 nan 0.000 0.424 110 T N 3.617 118.053 114.554 -0.197 0.000 2.901 110 T HA 0.844 5.183 4.350 -0.018 0.000 0.293 110 T C -0.560 174.085 174.700 -0.091 0.000 1.084 110 T CA 0.037 62.060 62.100 -0.128 0.000 1.008 110 T CB 1.852 70.647 68.868 -0.122 0.000 1.170 110 T HN 0.945 nan 8.240 nan 0.000 0.509 111 A N 2.429 125.313 122.820 0.107 0.000 2.312 111 A HA 0.799 5.108 4.320 -0.018 0.000 0.328 111 A C -0.626 177.121 177.584 0.271 0.000 1.158 111 A CA -0.608 51.556 52.037 0.212 0.000 0.821 111 A CB 0.939 20.002 19.000 0.105 0.000 1.170 111 A HN 0.640 nan 8.150 nan 0.000 0.490 112 K N 0.478 121.045 120.400 0.279 0.000 2.183 112 K HA 0.541 4.851 4.320 -0.018 0.000 0.274 112 K C 0.902 177.519 176.600 0.028 0.000 1.009 112 K CA 0.846 57.228 56.287 0.158 0.000 0.888 112 K CB 0.994 33.529 32.500 0.059 0.000 1.078 112 K HN 1.647 nan 8.250 nan 0.000 0.459 113 G N 1.613 110.428 108.800 0.026 0.000 2.153 113 G HA2 -0.246 3.704 3.960 -0.018 0.000 0.252 113 G HA3 -0.246 3.704 3.960 -0.018 0.000 0.252 113 G C 0.074 174.955 174.900 -0.032 0.000 0.994 113 G CA 0.754 45.851 45.100 -0.005 0.000 0.698 113 G HN 0.825 nan 8.290 nan 0.000 0.521 114 T N -0.618 113.922 114.554 -0.024 0.000 2.957 114 T HA 0.594 4.934 4.350 -0.018 0.000 0.336 114 T C 0.411 175.140 174.700 0.048 0.000 1.462 114 T CA 0.895 62.982 62.100 -0.022 0.000 1.073 114 T CB 0.821 69.479 68.868 -0.350 0.000 1.319 114 T HN 1.328 nan 8.240 nan 0.000 0.485 115 T N 2.553 117.174 114.554 0.112 0.000 2.939 115 T HA 0.185 4.524 4.350 -0.018 0.000 0.319 115 T C 1.214 175.964 174.700 0.082 0.000 1.082 115 T CA -0.122 62.026 62.100 0.079 0.000 1.133 115 T CB 0.477 69.368 68.868 0.039 0.000 1.019 115 T HN 0.580 nan 8.240 nan 0.000 0.548 116 L N 2.106 123.381 121.223 0.087 0.000 2.463 116 L HA 0.423 4.752 4.340 -0.018 0.000 0.219 116 L C 2.010 178.992 176.870 0.186 0.000 1.088 116 L CA 1.662 56.587 54.840 0.142 0.000 0.849 116 L CB -0.749 41.420 42.059 0.184 0.000 1.012 116 L HN 1.220 nan 8.230 nan 0.000 0.468 117 G N -0.636 108.234 108.800 0.116 0.000 2.155 117 G HA2 -0.367 3.583 3.960 -0.018 0.000 0.257 117 G HA3 -0.367 3.583 3.960 -0.018 0.000 0.257 117 G C 1.207 176.238 174.900 0.220 0.000 0.983 117 G CA 0.637 45.816 45.100 0.132 0.000 0.676 117 G HN 0.866 nan 8.290 nan 0.000 0.528 118 A N -0.087 122.842 122.820 0.183 0.000 2.139 118 A HA 0.206 4.515 4.320 -0.018 0.000 0.221 118 A C 1.299 178.801 177.584 -0.136 0.000 1.159 118 A CA 2.020 54.041 52.037 -0.027 0.000 0.662 118 A CB -0.142 18.796 19.000 -0.103 0.000 0.796 118 A HN 1.192 nan 8.150 nan 0.000 0.463 119 D N -0.745 119.614 120.400 -0.069 0.000 2.427 119 D HA 0.243 4.872 4.640 -0.018 0.000 0.226 119 D C -0.402 175.796 176.300 -0.170 0.000 1.076 119 D CA -0.576 53.356 54.000 -0.114 0.000 0.849 119 D CB -0.359 40.414 40.800 -0.045 0.000 1.052 119 D HN 0.301 nan 8.370 nan 0.000 0.515 120 N N 2.286 120.772 118.700 -0.357 0.000 2.376 120 N HA 0.168 4.898 4.740 -0.018 0.000 0.249 120 N C 1.699 177.084 175.510 -0.209 0.000 1.140 120 N CA -0.414 52.461 53.050 -0.291 0.000 0.870 120 N CB 0.970 39.260 38.487 -0.329 0.000 1.124 120 N HN 0.559 nan 8.380 nan 0.000 0.505 121 G N 1.165 109.942 108.800 -0.039 0.000 2.657 121 G HA2 -0.247 3.702 3.960 -0.018 0.000 0.224 121 G HA3 -0.247 3.702 3.960 -0.018 0.000 0.224 121 G C 1.221 175.961 174.900 -0.265 0.000 1.086 121 G CA 0.861 46.105 45.100 0.239 0.000 0.730 121 G HN 0.283 nan 8.290 nan 0.000 0.602 122 I N 0.635 120.902 120.570 -0.505 0.000 3.645 122 I HA 0.179 4.339 4.170 -0.018 0.000 0.300 122 I C 2.582 178.421 176.117 -0.464 0.000 1.260 122 I CA 0.470 61.384 61.300 -0.643 0.000 1.365 122 I CB -0.375 37.209 38.000 -0.694 0.000 1.077 122 I HN 0.155 nan 8.210 nan 0.000 0.439 123 G N 0.977 109.557 108.800 -0.367 0.000 2.490 123 G HA2 -0.083 3.867 3.960 -0.018 0.000 0.211 123 G HA3 -0.083 3.867 3.960 -0.018 0.000 0.211 123 G C 1.609 176.443 174.900 -0.110 0.000 1.159 123 G CA 0.556 45.500 45.100 -0.261 0.000 0.819 123 G HN 0.375 nan 8.290 nan 0.000 0.539 124 M N 0.279 119.790 119.600 -0.148 0.000 2.236 124 M HA 0.432 4.901 4.480 -0.018 0.000 0.266 124 M C 2.574 178.775 176.300 -0.166 0.000 1.070 124 M CA 1.458 56.670 55.300 -0.147 0.000 1.137 124 M CB -0.147 32.354 32.600 -0.165 0.000 1.378 124 M HN 0.088 nan 8.290 nan 0.000 0.426 125 A N 1.067 123.818 122.820 -0.116 0.000 1.883 125 A HA -0.185 4.125 4.320 -0.018 0.000 0.217 125 A C 2.388 179.932 177.584 -0.067 0.000 1.186 125 A CA 2.434 54.410 52.037 -0.102 0.000 0.624 125 A CB -1.316 17.713 19.000 0.048 0.000 0.822 125 A HN 0.696 nan 8.150 nan 0.000 0.444 126 S N -0.964 114.761 115.700 0.043 0.000 2.369 126 S HA -0.282 4.177 4.470 -0.018 0.000 0.225 126 S C 2.019 176.732 174.600 0.188 0.000 1.043 126 S CA 1.944 60.303 58.200 0.265 0.000 1.074 126 S CB -1.093 62.390 63.200 0.470 0.000 0.962 126 S HN 0.662 nan 8.310 nan 0.000 0.433 127 C N 0.703 120.016 119.300 0.021 0.000 2.393 127 C HA -0.063 4.386 4.460 -0.018 0.000 0.276 127 C C 2.573 177.478 174.990 -0.141 0.000 1.215 127 C CA 1.037 60.015 59.018 -0.066 0.000 1.743 127 C CB -1.622 26.039 27.740 -0.132 0.000 2.044 127 C HN 0.578 nan 8.230 nan 0.000 0.464 128 L N 1.129 122.151 121.223 -0.335 0.000 2.083 128 L HA -0.083 4.246 4.340 -0.018 0.000 0.209 128 L C 2.684 179.337 176.870 -0.363 0.000 1.083 128 L CA 2.121 56.549 54.840 -0.687 0.000 0.752 128 L CB -1.242 39.885 42.059 -1.554 0.000 0.899 128 L HN 0.345 nan 8.230 nan 0.000 0.433 129 A N -1.037 121.772 122.820 -0.017 0.000 1.865 129 A HA -0.198 4.111 4.320 -0.018 0.000 0.217 129 A C 2.379 180.220 177.584 0.429 0.000 1.191 129 A CA 2.149 54.385 52.037 0.332 0.000 0.623 129 A CB -1.068 17.999 19.000 0.111 0.000 0.826 129 A HN 0.210 nan 8.150 nan 0.000 0.444 130 V N 0.082 120.252 119.914 0.426 0.000 2.332 130 V HA -0.298 3.811 4.120 -0.018 0.000 0.248 130 V C 2.593 178.794 176.094 0.178 0.000 1.055 130 V CA 2.083 64.548 62.300 0.275 0.000 1.038 130 V CB -0.819 31.017 31.823 0.022 0.000 0.651 130 V HN 0.571 nan 8.190 nan 0.000 0.450 131 L N -0.069 121.205 121.223 0.086 0.000 2.012 131 L HA -0.215 4.114 4.340 -0.018 0.000 0.210 131 L C 2.677 179.796 176.870 0.415 0.000 1.073 131 L CA 1.877 56.753 54.840 0.060 0.000 0.748 131 L CB -0.728 41.261 42.059 -0.117 0.000 0.891 131 L HN 0.380 nan 8.230 nan 0.000 0.431 132 A N -1.169 121.986 122.820 0.559 0.000 1.968 132 A HA -0.105 4.204 4.320 -0.018 0.000 0.217 132 A C 1.567 179.418 177.584 0.444 0.000 1.169 132 A CA 0.681 53.108 52.037 0.650 0.000 0.638 132 A CB -0.436 19.042 19.000 0.797 0.000 0.812 132 A HN 0.327 nan 8.150 nan 0.000 0.446 133 S N -0.400 115.542 115.700 0.404 0.000 2.593 133 S HA 0.027 4.486 4.470 -0.018 0.000 0.300 133 S C 0.874 175.648 174.600 0.290 0.000 1.267 133 S CA 0.280 58.686 58.200 0.344 0.000 1.065 133 S CB 0.343 63.785 63.200 0.403 0.000 0.807 133 S HN 0.465 nan 8.310 nan 0.000 0.499 134 K N 2.145 122.674 120.400 0.215 0.000 2.361 134 K HA 0.089 4.399 4.320 -0.018 0.000 0.194 134 K C 0.969 177.636 176.600 0.111 0.000 1.032 134 K CA 0.510 56.889 56.287 0.153 0.000 1.048 134 K CB 0.264 32.834 32.500 0.116 0.000 0.842 134 K HN 0.837 nan 8.250 nan 0.000 0.526 135 E N 0.262 120.539 120.200 0.129 0.000 2.758 135 E HA 0.140 4.480 4.350 -0.018 0.000 0.215 135 E C -0.334 176.317 176.600 0.085 0.000 0.985 135 E CA -0.243 56.210 56.400 0.088 0.000 1.102 135 E CB 0.482 30.235 29.700 0.089 0.000 1.042 135 E HN -0.055 nan 8.360 nan 0.000 0.480 136 I N 1.946 122.586 120.570 0.116 0.000 2.315 136 I HA 0.203 4.363 4.170 -0.018 0.000 0.291 136 I C 0.136 176.255 176.117 0.003 0.000 1.006 136 I CA -0.752 60.606 61.300 0.097 0.000 1.265 136 I CB 1.162 39.264 38.000 0.170 0.000 1.387 136 I HN 0.061 nan 8.210 nan 0.000 0.475 137 K N 6.943 127.324 120.400 -0.032 0.000 2.111 137 K HA 0.125 4.435 4.320 -0.018 0.000 0.249 137 K C 0.163 176.726 176.600 -0.061 0.000 1.157 137 K CA -0.138 56.093 56.287 -0.093 0.000 1.048 137 K CB -0.123 32.346 32.500 -0.053 0.000 1.498 137 K HN 0.579 nan 8.250 nan 0.000 0.344 138 H N -0.703 118.366 119.070 -0.001 0.000 2.544 138 H HA 0.495 5.057 4.556 0.010 0.000 0.342 138 H C 0.300 175.629 175.328 0.002 0.000 1.185 138 H CA -1.137 54.905 56.048 -0.010 0.000 1.264 138 H CB 1.164 30.917 29.762 -0.015 0.000 1.607 138 H HN 0.412 nan 8.280 nan 0.000 0.550 139 G N 0.351 109.262 108.800 0.186 0.000 2.535 139 G HA2 0.278 4.227 3.960 -0.018 0.000 0.282 139 G HA3 0.278 4.227 3.960 -0.018 0.000 0.282 139 G C -2.420 172.597 174.900 0.196 0.000 1.350 139 G CA -1.498 43.679 45.100 0.128 0.000 1.039 139 G HN 0.554 nan 8.290 nan 0.000 0.509 140 P HA 0.150 nan 4.420 nan 0.000 0.266 140 P C -0.704 176.628 177.300 0.052 0.000 1.193 140 P CA 0.529 63.690 63.100 0.101 0.000 0.770 140 P CB 0.968 32.704 31.700 0.060 0.000 0.836 141 I N 1.374 121.955 120.570 0.018 0.000 2.656 141 I HA 0.257 4.417 4.170 -0.018 0.000 0.292 141 I C 0.040 176.117 176.117 -0.067 0.000 1.144 141 I CA -0.590 60.670 61.300 -0.068 0.000 1.038 141 I CB 2.601 40.475 38.000 -0.211 0.000 1.244 141 I HN 0.261 nan 8.210 nan 0.000 0.420 142 E N 4.936 125.091 120.200 -0.074 0.000 2.212 142 E HA 0.610 4.950 4.350 -0.018 0.000 0.268 142 E C -1.395 175.135 176.600 -0.117 0.000 0.902 142 E CA -0.853 55.510 56.400 -0.062 0.000 0.779 142 E CB 3.395 33.084 29.700 -0.019 0.000 1.172 142 E HN 0.140 nan 8.360 nan 0.000 0.409 143 V N 3.307 123.142 119.914 -0.131 0.000 2.495 143 V HA 0.246 4.356 4.120 -0.018 0.000 0.298 143 V C -0.988 174.961 176.094 -0.241 0.000 1.031 143 V CA -0.819 61.374 62.300 -0.177 0.000 0.871 143 V CB 1.765 33.477 31.823 -0.184 0.000 0.988 143 V HN 0.450 nan 8.190 nan 0.000 0.432 144 L N 7.101 128.139 121.223 -0.310 0.000 2.298 144 L HA 0.592 4.921 4.340 -0.018 0.000 0.284 144 L C -0.723 175.938 176.870 -0.348 0.000 1.013 144 L CA -0.252 54.297 54.840 -0.484 0.000 0.824 144 L CB 1.237 42.958 42.059 -0.564 0.000 1.221 144 L HN 0.528 nan 8.230 nan 0.000 0.418 145 L N 5.271 126.287 121.223 -0.345 0.000 2.301 145 L HA 0.383 4.712 4.340 -0.018 0.000 0.278 145 L C 0.392 177.170 176.870 -0.153 0.000 1.022 145 L CA -0.494 54.231 54.840 -0.192 0.000 0.854 145 L CB 1.525 43.497 42.059 -0.145 0.000 1.226 145 L HN 0.637 nan 8.230 nan 0.000 0.429 146 T N -0.157 114.360 114.554 -0.061 0.000 2.909 146 T HA 0.552 4.892 4.350 -0.018 0.000 0.289 146 T C -0.100 174.635 174.700 0.059 0.000 1.005 146 T CA -0.665 61.436 62.100 0.003 0.000 1.084 146 T CB 1.869 70.801 68.868 0.106 0.000 0.975 146 T HN 0.079 nan 8.240 nan 0.000 0.509 147 I N 2.184 122.778 120.570 0.040 0.000 2.331 147 I HA 0.379 4.539 4.170 -0.018 0.000 0.292 147 I C 0.106 176.247 176.117 0.039 0.000 0.998 147 I CA 0.176 61.507 61.300 0.053 0.000 1.267 147 I CB 0.383 38.402 38.000 0.032 0.000 1.386 147 I HN 0.993 nan 8.210 nan 0.000 0.476 148 D N 4.257 124.683 120.400 0.044 0.000 4.736 148 D HA -0.172 4.458 4.640 -0.018 0.000 0.234 148 D C 0.561 176.794 176.300 -0.112 0.000 1.210 148 D CA 0.472 54.463 54.000 -0.016 0.000 1.126 148 D CB 0.233 41.029 40.800 -0.007 0.000 0.669 148 D HN 0.711 nan 8.370 nan 0.000 0.319 149 E N 2.434 122.472 120.200 -0.269 0.000 2.244 149 E HA -0.031 4.309 4.350 -0.018 0.000 0.196 149 E C 1.126 177.588 176.600 -0.230 0.000 0.939 149 E CA 0.329 56.502 56.400 -0.378 0.000 0.884 149 E CB 0.300 29.492 29.700 -0.847 0.000 0.850 149 E HN 0.460 nan 8.360 nan 0.000 0.481 150 E N 0.225 120.326 120.200 -0.165 0.000 2.419 150 E HA 0.185 4.524 4.350 -0.018 0.000 0.190 150 E C -0.808 175.758 176.600 -0.056 0.000 1.040 150 E CA -0.021 56.334 56.400 -0.074 0.000 0.900 150 E CB 0.533 30.235 29.700 0.002 0.000 1.054 150 E HN 0.155 nan 8.360 nan 0.000 0.462 151 A N -0.212 122.572 122.820 -0.061 0.000 3.317 151 A HA 0.584 4.893 4.320 -0.018 0.000 0.307 151 A C 0.918 178.472 177.584 -0.051 0.000 1.003 151 A CA -0.276 51.736 52.037 -0.043 0.000 0.882 151 A CB -0.443 18.548 19.000 -0.015 0.000 1.136 151 A HN 0.330 nan 8.150 nan 0.000 0.488 152 G N 1.999 110.754 108.800 -0.076 0.000 2.168 152 G HA2 -0.261 3.688 3.960 -0.018 0.000 0.257 152 G HA3 -0.261 3.688 3.960 -0.018 0.000 0.257 152 G C 0.740 175.592 174.900 -0.081 0.000 0.997 152 G CA 0.660 45.711 45.100 -0.083 0.000 0.708 152 G HN 2.286 nan 8.290 nan 0.000 0.520 153 M N -2.262 117.282 119.600 -0.094 0.000 2.169 153 M HA -0.273 4.196 4.480 -0.018 0.000 0.196 153 M C 0.860 177.140 176.300 -0.034 0.000 0.355 153 M CA 2.047 57.292 55.300 -0.091 0.000 0.396 153 M CB -2.894 29.622 32.600 -0.140 0.000 1.125 153 M HN 0.932 nan 8.290 nan 0.000 0.939 154 T N 0.668 115.214 114.554 -0.013 0.000 2.620 154 T HA -0.166 4.173 4.350 -0.018 0.000 0.267 154 T C 1.738 176.459 174.700 0.034 0.000 1.044 154 T CA 3.141 65.252 62.100 0.018 0.000 1.161 154 T CB -0.548 68.329 68.868 0.014 0.000 0.862 154 T HN 0.861 nan 8.240 nan 0.000 0.438 155 G N -0.016 108.797 108.800 0.021 0.000 2.448 155 G HA2 0.059 4.009 3.960 -0.018 0.000 0.219 155 G HA3 0.059 4.009 3.960 -0.018 0.000 0.219 155 G C 1.900 176.839 174.900 0.066 0.000 1.127 155 G CA 1.037 46.153 45.100 0.026 0.000 0.766 155 G HN 0.751 nan 8.290 nan 0.000 0.552 156 A N 0.239 123.107 122.820 0.079 0.000 1.898 156 A HA 0.137 4.446 4.320 -0.018 0.000 0.216 156 A C 1.799 179.521 177.584 0.230 0.000 1.181 156 A CA 1.015 53.134 52.037 0.137 0.000 0.620 156 A CB -0.354 18.602 19.000 -0.074 0.000 0.819 156 A HN 0.424 nan 8.150 nan 0.000 0.442 157 F N 0.878 120.858 119.950 0.051 0.000 2.660 157 F HA 0.382 4.899 4.527 -0.017 0.000 0.297 157 F C 1.726 177.556 175.800 0.050 0.000 1.132 157 F CA -0.393 57.648 58.000 0.069 0.000 1.372 157 F CB -0.506 38.521 39.000 0.045 0.000 1.003 157 F HN 0.158 nan 8.300 nan 0.000 0.524 158 G N 1.792 110.566 108.800 -0.044 0.000 2.574 158 G HA2 -0.159 3.791 3.960 -0.018 0.000 0.220 158 G HA3 -0.159 3.791 3.960 -0.018 0.000 0.220 158 G C 0.842 175.557 174.900 -0.309 0.000 1.173 158 G CA 1.538 46.565 45.100 -0.122 0.000 0.772 158 G HN 0.405 nan 8.290 nan 0.000 0.585 159 L N -3.444 117.558 121.223 -0.368 0.000 2.223 159 L HA 0.952 5.281 4.340 -0.018 0.000 0.243 159 L C -1.017 175.619 176.870 -0.389 0.000 1.105 159 L CA -1.015 53.568 54.840 -0.428 0.000 0.943 159 L CB 1.320 43.091 42.059 -0.480 0.000 1.542 159 L HN 0.138 nan 8.230 nan 0.000 0.437 160 E N -0.269 119.806 120.200 -0.207 0.000 2.433 160 E HA 0.728 5.067 4.350 -0.018 0.000 0.264 160 E C -0.766 175.910 176.600 0.126 0.000 0.960 160 E CA -0.771 55.590 56.400 -0.065 0.000 0.866 160 E CB 1.083 30.731 29.700 -0.087 0.000 1.615 160 E HN 0.867 nan 8.360 nan 0.000 0.442 161 A N 0.063 122.740 122.820 -0.238 0.000 2.504 161 A HA 0.400 4.709 4.320 -0.018 0.000 0.242 161 A C 1.224 178.901 177.584 0.155 0.000 1.100 161 A CA 0.913 52.717 52.037 -0.389 0.000 0.786 161 A CB -1.022 17.665 19.000 -0.522 0.000 1.050 161 A HN 1.234 nan 8.150 nan 0.000 0.512 162 G N -2.098 106.816 108.800 0.190 0.000 2.157 162 G HA2 -0.246 3.703 3.960 -0.018 0.000 0.248 162 G HA3 -0.246 3.703 3.960 -0.018 0.000 0.248 162 G C 0.253 175.077 174.900 -0.126 0.000 0.979 162 G CA 0.872 45.981 45.100 0.014 0.000 0.650 162 G HN 0.823 nan 8.290 nan 0.000 0.529 163 W N 0.050 121.433 121.300 0.139 0.000 2.865 163 W HA 0.600 5.248 4.660 -0.019 0.000 0.300 163 W C 1.012 177.578 176.519 0.079 0.000 1.096 163 W CA -0.181 57.166 57.345 0.003 0.000 1.524 163 W CB 0.508 29.913 29.460 -0.091 0.000 0.991 163 W HN 0.172 nan 8.180 nan 0.000 0.571 164 L N 0.574 121.995 121.223 0.330 0.000 2.333 164 L HA 0.675 5.005 4.340 -0.018 0.000 0.263 164 L C -0.202 176.730 176.870 0.103 0.000 1.014 164 L CA -1.271 53.633 54.840 0.108 0.000 0.820 164 L CB 1.532 43.477 42.059 -0.191 0.000 1.352 164 L HN -0.489 nan 8.230 nan 0.000 0.421 165 K N 0.429 120.853 120.400 0.040 0.000 2.331 165 K HA 0.882 5.191 4.320 -0.018 0.000 0.238 165 K C -0.666 175.933 176.600 -0.002 0.000 1.058 165 K CA -0.003 56.308 56.287 0.041 0.000 0.871 165 K CB 1.977 34.501 32.500 0.039 0.000 1.292 165 K HN 0.805 nan 8.250 nan 0.000 0.470 166 G N 2.103 110.912 108.800 0.014 0.000 3.409 166 G HA2 -0.106 3.843 3.960 -0.018 0.000 0.686 166 G HA3 -0.106 3.843 3.960 -0.018 0.000 0.686 166 G C -0.628 174.270 174.900 -0.003 0.000 1.017 166 G CA -0.193 44.909 45.100 0.002 0.000 0.854 166 G HN 0.577 nan 8.290 nan 0.000 0.508 167 D N 0.571 120.986 120.400 0.025 0.000 2.371 167 D HA 0.103 4.732 4.640 -0.018 0.000 0.234 167 D C 1.406 177.726 176.300 0.032 0.000 1.049 167 D CA 0.825 54.850 54.000 0.041 0.000 0.907 167 D CB 0.183 41.020 40.800 0.062 0.000 0.891 167 D HN 0.680 nan 8.370 nan 0.000 0.531 168 I N 0.493 121.069 120.570 0.009 0.000 2.693 168 I HA 0.294 4.454 4.170 -0.018 0.000 0.303 168 I C -0.688 175.415 176.117 -0.023 0.000 1.025 168 I CA -1.026 60.284 61.300 0.017 0.000 1.086 168 I CB 2.538 40.558 38.000 0.033 0.000 1.268 168 I HN -0.184 nan 8.210 nan 0.000 0.440 169 L N 6.359 127.580 121.223 -0.003 0.000 2.422 169 L HA 0.583 4.912 4.340 -0.018 0.000 0.264 169 L C -1.587 175.313 176.870 0.050 0.000 0.984 169 L CA -0.590 54.228 54.840 -0.037 0.000 0.819 169 L CB 2.101 44.100 42.059 -0.100 0.000 1.330 169 L HN 0.499 nan 8.230 nan 0.000 0.410 170 L N 4.274 125.535 121.223 0.062 0.000 2.366 170 L HA 0.418 4.747 4.340 -0.018 0.000 0.266 170 L C -0.210 176.741 176.870 0.136 0.000 1.010 170 L CA -0.373 54.581 54.840 0.190 0.000 0.879 170 L CB 1.496 43.711 42.059 0.259 0.000 1.228 170 L HN 0.618 nan 8.230 nan 0.000 0.439 171 N N 0.627 119.417 118.700 0.150 0.000 2.472 171 N HA 0.215 4.945 4.740 -0.018 0.000 0.277 171 N C 0.701 176.201 175.510 -0.017 0.000 1.081 171 N CA -0.270 52.834 53.050 0.090 0.000 0.973 171 N CB 1.192 39.755 38.487 0.127 0.000 1.105 171 N HN 0.537 nan 8.380 nan 0.000 0.470 172 T N -0.785 113.709 114.554 -0.099 0.000 3.258 172 T HA 0.171 4.510 4.350 -0.018 0.000 0.263 172 T C 0.301 174.860 174.700 -0.234 0.000 0.983 172 T CA -0.426 61.512 62.100 -0.269 0.000 0.907 172 T CB -0.039 68.731 68.868 -0.163 0.000 1.096 172 T HN 0.431 nan 8.240 nan 0.000 0.556 173 D N 1.095 121.450 120.400 -0.076 0.000 2.369 173 D HA 0.175 4.804 4.640 -0.018 0.000 0.211 173 D C 0.848 177.177 176.300 0.048 0.000 1.077 173 D CA -0.071 53.930 54.000 0.002 0.000 0.842 173 D CB 0.557 41.419 40.800 0.104 0.000 0.947 173 D HN 0.488 nan 8.370 nan 0.000 0.509 174 S N 0.347 116.083 115.700 0.060 0.000 2.593 174 S HA 0.089 4.549 4.470 -0.018 0.000 0.269 174 S C 0.628 175.235 174.600 0.011 0.000 1.334 174 S CA -0.281 57.993 58.200 0.124 0.000 1.015 174 S CB 0.696 63.935 63.200 0.064 0.000 0.912 174 S HN 0.162 nan 8.310 nan 0.000 0.541 175 E N 1.928 122.156 120.200 0.046 0.000 2.815 175 E HA 0.292 4.631 4.350 -0.018 0.000 0.211 175 E C -0.616 175.988 176.600 0.005 0.000 1.004 175 E CA -0.357 56.045 56.400 0.003 0.000 1.173 175 E CB 0.075 29.792 29.700 0.027 0.000 1.163 175 E HN 0.504 nan 8.360 nan 0.000 0.449 176 Q N 1.351 121.151 119.800 0.001 0.000 2.315 176 Q HA 0.236 4.566 4.340 -0.018 0.000 0.273 176 Q C -1.474 174.563 176.000 0.061 0.000 1.053 176 Q CA -0.630 55.183 55.803 0.016 0.000 0.817 176 Q CB 2.216 30.956 28.738 0.004 0.000 1.326 176 Q HN 0.129 nan 8.270 nan 0.000 0.423 177 E N 1.904 122.155 120.200 0.085 0.000 2.324 177 E HA 0.424 4.764 4.350 -0.018 0.000 0.271 177 E C 0.499 177.184 176.600 0.142 0.000 1.028 177 E CA 1.066 57.557 56.400 0.153 0.000 0.890 177 E CB 0.317 30.082 29.700 0.110 0.000 1.004 177 E HN 0.784 nan 8.360 nan 0.000 0.431 178 G N 3.777 112.713 108.800 0.227 0.000 2.137 178 G HA2 -0.265 3.685 3.960 -0.018 0.000 0.237 178 G HA3 -0.265 3.685 3.960 -0.018 0.000 0.237 178 G C -0.296 174.573 174.900 -0.052 0.000 1.002 178 G CA 0.228 45.389 45.100 0.103 0.000 0.702 178 G HN 0.542 nan 8.290 nan 0.000 0.515 179 E N -0.012 120.162 120.200 -0.043 0.000 2.460 179 E HA 0.428 4.768 4.350 -0.018 0.000 0.249 179 E C 0.174 176.585 176.600 -0.316 0.000 0.962 179 E CA -0.588 55.707 56.400 -0.175 0.000 0.787 179 E CB 2.019 31.620 29.700 -0.164 0.000 1.341 179 E HN 0.343 nan 8.360 nan 0.000 0.407 180 V N 0.802 120.502 119.914 -0.357 0.000 2.966 180 V HA 0.505 4.614 4.120 -0.018 0.000 0.317 180 V C -0.416 175.417 176.094 -0.436 0.000 1.070 180 V CA -0.779 61.258 62.300 -0.439 0.000 1.008 180 V CB 0.782 32.236 31.823 -0.614 0.000 1.070 180 V HN 0.490 nan 8.190 nan 0.000 0.457 181 Y N 1.784 122.070 120.300 -0.024 0.000 2.361 181 Y HA 0.516 5.056 4.550 -0.018 0.000 0.337 181 Y C 0.788 176.624 175.900 -0.107 0.000 0.965 181 Y CA -1.021 57.069 58.100 -0.016 0.000 1.091 181 Y CB 2.141 40.706 38.460 0.175 0.000 1.182 181 Y HN 0.726 nan 8.280 nan 0.000 0.450 182 M N 0.756 120.181 119.600 -0.292 0.000 2.306 182 M HA 0.641 5.111 4.480 -0.018 0.000 0.292 182 M C 0.165 175.483 176.300 -1.638 0.000 1.018 182 M CA 0.028 54.963 55.300 -0.608 0.000 1.007 182 M CB 1.308 33.742 32.600 -0.278 0.000 1.510 182 M HN 0.615 nan 8.290 nan 0.000 0.537 183 G N 0.884 108.677 108.800 -1.678 0.000 2.547 183 G HA2 0.550 4.500 3.960 -0.018 0.000 0.291 183 G HA3 0.550 4.500 3.960 -0.018 0.000 0.291 183 G C -1.523 173.063 174.900 -0.523 0.000 1.471 183 G CA -0.399 43.790 45.100 -1.518 0.000 0.798 183 G HN 0.587 nan 8.290 nan 0.000 0.504 184 C N -1.040 118.201 119.300 -0.098 0.000 3.291 184 C HA 0.972 5.421 4.460 -0.018 0.000 0.316 184 C C 0.424 175.426 174.990 0.020 0.000 1.391 184 C CA -0.339 58.685 59.018 0.010 0.000 1.394 184 C CB 1.196 28.994 27.740 0.096 0.000 1.744 184 C HN 2.059 nan 8.230 nan 0.000 0.461 185 A N 0.913 123.700 122.820 -0.055 0.000 2.331 185 A HA 0.736 5.046 4.320 -0.018 0.000 0.283 185 A C 0.675 178.213 177.584 -0.076 0.000 1.142 185 A CA 0.581 52.525 52.037 -0.154 0.000 0.812 185 A CB -0.096 18.609 19.000 -0.492 0.000 1.074 185 A HN 2.026 nan 8.150 nan 0.000 0.497 186 G N 0.198 108.907 108.800 -0.151 0.000 2.553 186 G HA2 0.594 4.543 3.960 -0.018 0.000 0.278 186 G HA3 0.594 4.543 3.960 -0.018 0.000 0.278 186 G C 0.237 174.746 174.900 -0.653 0.000 1.349 186 G CA -0.027 44.876 45.100 -0.329 0.000 1.037 186 G HN 1.509 nan 8.290 nan 0.000 0.508 187 G N -1.853 106.161 108.800 -1.310 0.000 2.649 187 G HA2 0.538 4.487 3.960 -0.018 0.000 0.290 187 G HA3 0.538 4.487 3.960 -0.018 0.000 0.290 187 G C -1.902 172.572 174.900 -0.709 0.000 1.426 187 G CA -0.390 44.150 45.100 -0.935 0.000 0.794 187 G HN 0.927 nan 8.290 nan 0.000 0.483 188 I N 0.528 120.908 120.570 -0.317 0.000 2.753 188 I HA 0.284 4.443 4.170 -0.018 0.000 0.291 188 I C -1.661 174.458 176.117 0.002 0.000 1.425 188 I CA -0.677 60.534 61.300 -0.149 0.000 1.039 188 I CB 2.210 40.081 38.000 -0.215 0.000 1.349 188 I HN 0.501 nan 8.210 nan 0.000 0.430 189 D N 5.774 126.228 120.400 0.090 0.000 2.304 189 D HA 0.560 5.190 4.640 -0.018 0.000 0.250 189 D C 0.221 176.660 176.300 0.231 0.000 1.107 189 D CA 0.165 54.238 54.000 0.123 0.000 0.885 189 D CB 2.085 42.942 40.800 0.095 0.000 1.192 189 D HN 0.713 nan 8.370 nan 0.000 0.436 190 G N -0.380 108.545 108.800 0.207 0.000 2.481 190 G HA2 0.639 4.588 3.960 -0.018 0.000 0.315 190 G HA3 0.639 4.588 3.960 -0.018 0.000 0.315 190 G C -1.349 173.539 174.900 -0.019 0.000 1.231 190 G CA -0.786 44.407 45.100 0.155 0.000 0.968 190 G HN 0.490 nan 8.290 nan 0.000 0.482 191 A N 1.722 124.445 122.820 -0.161 0.000 2.499 191 A HA 0.624 4.934 4.320 -0.018 0.000 0.280 191 A C -0.555 176.927 177.584 -0.170 0.000 1.135 191 A CA -0.455 51.510 52.037 -0.120 0.000 0.744 191 A CB 1.043 19.983 19.000 -0.099 0.000 1.213 191 A HN 0.711 nan 8.150 nan 0.000 0.434 192 M N 3.164 122.701 119.600 -0.105 0.000 2.108 192 M HA 0.434 4.903 4.480 -0.018 0.000 0.354 192 M C -0.617 175.603 176.300 -0.134 0.000 1.229 192 M CA 0.301 55.510 55.300 -0.150 0.000 1.081 192 M CB 0.741 33.309 32.600 -0.055 0.000 1.606 192 M HN 0.696 nan 8.290 nan 0.000 0.467 193 T N 3.597 117.978 114.554 -0.288 0.000 2.863 193 T HA 0.642 4.982 4.350 -0.018 0.000 0.285 193 T C -0.995 173.466 174.700 -0.399 0.000 1.009 193 T CA -0.503 61.483 62.100 -0.190 0.000 0.989 193 T CB 1.118 69.906 68.868 -0.133 0.000 1.004 193 T HN 0.398 nan 8.240 nan 0.000 0.455 194 F N 0.898 120.809 119.950 -0.065 0.000 2.507 194 F HA 0.371 4.887 4.527 -0.018 0.000 0.325 194 F C 0.209 175.952 175.800 -0.095 0.000 1.116 194 F CA -1.029 56.935 58.000 -0.059 0.000 0.930 194 F CB 1.685 40.655 39.000 -0.050 0.000 1.146 194 F HN 0.453 nan 8.300 nan 0.000 0.447 195 D N 4.938 125.374 120.400 0.060 0.000 2.479 195 D HA 0.259 4.888 4.640 -0.018 0.000 0.218 195 D C -0.219 176.068 176.300 -0.022 0.000 1.131 195 D CA 0.068 54.064 54.000 -0.007 0.000 0.916 195 D CB 0.673 41.455 40.800 -0.030 0.000 1.022 195 D HN 0.459 nan 8.370 nan 0.000 0.515 196 I N -0.661 119.853 120.570 -0.094 0.000 2.498 196 I HA 0.577 4.736 4.170 -0.018 0.000 0.301 196 I C 0.239 176.239 176.117 -0.195 0.000 0.984 196 I CA -0.589 60.599 61.300 -0.187 0.000 1.204 196 I CB 1.899 39.624 38.000 -0.458 0.000 1.362 196 I HN -0.010 nan 8.210 nan 0.000 0.471 197 T N 2.374 116.829 114.554 -0.165 0.000 2.932 197 T HA 0.633 4.973 4.350 -0.018 0.000 0.289 197 T C -0.304 174.314 174.700 -0.136 0.000 1.039 197 T CA -1.028 60.995 62.100 -0.129 0.000 1.024 197 T CB 1.786 70.612 68.868 -0.071 0.000 1.090 197 T HN 0.768 nan 8.240 nan 0.000 0.496 198 R N 1.113 121.553 120.500 -0.101 0.000 2.599 198 R HA 0.578 4.908 4.340 -0.018 0.000 0.295 198 R C -1.383 174.896 176.300 -0.035 0.000 0.963 198 R CA -0.871 55.187 56.100 -0.069 0.000 0.883 198 R CB 1.476 31.732 30.300 -0.073 0.000 1.171 198 R HN 0.656 nan 8.270 nan 0.000 0.450 199 D N 1.165 121.554 120.400 -0.017 0.000 2.248 199 D HA 0.342 4.971 4.640 -0.018 0.000 0.246 199 D C -0.364 175.918 176.300 -0.030 0.000 1.027 199 D CA -0.436 53.549 54.000 -0.024 0.000 0.853 199 D CB 1.907 42.691 40.800 -0.026 0.000 1.243 199 D HN 0.565 nan 8.370 nan 0.000 0.462 200 A N 1.891 124.687 122.820 -0.040 0.000 2.445 200 A HA 0.239 4.548 4.320 -0.018 0.000 0.242 200 A C 0.489 178.022 177.584 -0.086 0.000 1.075 200 A CA -0.480 51.530 52.037 -0.045 0.000 0.777 200 A CB -0.006 18.972 19.000 -0.037 0.000 1.013 200 A HN 0.498 nan 8.150 nan 0.000 0.493 201 I N 2.898 123.420 120.570 -0.080 0.000 2.845 201 I HA 0.048 4.208 4.170 -0.018 0.000 0.290 201 I C -1.680 174.317 176.117 -0.199 0.000 1.202 201 I CA -1.329 59.890 61.300 -0.135 0.000 1.406 201 I CB -1.300 36.681 38.000 -0.031 0.000 1.383 201 I HN 0.412 nan 8.210 nan 0.000 0.549 202 P HA 0.233 nan 4.420 nan 0.000 0.274 202 P C -0.337 176.910 177.300 -0.088 0.000 1.237 202 P CA -0.561 62.335 63.100 -0.340 0.000 0.793 202 P CB 0.611 31.980 31.700 -0.552 0.000 0.977 203 A N 0.963 123.799 122.820 0.027 0.000 2.567 203 A HA 0.368 4.677 4.320 -0.018 0.000 0.240 203 A C 1.502 179.220 177.584 0.224 0.000 1.053 203 A CA 0.837 52.935 52.037 0.102 0.000 0.755 203 A CB -1.567 17.474 19.000 0.068 0.000 0.978 203 A HN 0.988 nan 8.150 nan 0.000 0.507 204 G N 1.160 110.067 108.800 0.178 0.000 2.179 204 G HA2 -0.235 3.714 3.960 -0.018 0.000 0.260 204 G HA3 -0.235 3.714 3.960 -0.018 0.000 0.260 204 G C 0.017 175.020 174.900 0.172 0.000 0.977 204 G CA 0.293 45.481 45.100 0.148 0.000 0.641 204 G HN 0.759 nan 8.290 nan 0.000 0.533 205 F N 1.529 121.481 119.950 0.003 0.000 2.556 205 F HA 0.448 4.964 4.527 -0.018 0.000 0.344 205 F C 1.350 177.150 175.800 -0.000 0.000 1.255 205 F CA -1.074 56.927 58.000 0.002 0.000 1.091 205 F CB 0.097 39.100 39.000 0.005 0.000 1.325 205 F HN 0.239 nan 8.300 nan 0.000 0.627 206 I N 3.473 124.070 120.570 0.045 0.000 2.815 206 I HA -0.027 4.133 4.170 -0.018 0.000 0.291 206 I C 0.558 176.700 176.117 0.041 0.000 1.209 206 I CA 0.367 61.683 61.300 0.026 0.000 1.431 206 I CB 0.564 38.553 38.000 -0.019 0.000 1.351 206 I HN 0.593 nan 8.210 nan 0.000 0.585 207 T N 5.995 120.572 114.554 0.039 0.000 2.770 207 T HA 0.572 4.911 4.350 -0.018 0.000 0.283 207 T C -0.285 174.416 174.700 0.001 0.000 0.988 207 T CA -1.018 61.105 62.100 0.038 0.000 0.957 207 T CB 1.145 70.045 68.868 0.054 0.000 0.930 207 T HN 0.522 nan 8.240 nan 0.000 0.443 208 R N 2.560 123.051 120.500 -0.015 0.000 2.856 208 R HA 0.505 4.834 4.340 -0.018 0.000 0.258 208 R C -0.533 175.730 176.300 -0.062 0.000 1.066 208 R CA -0.912 55.158 56.100 -0.050 0.000 1.045 208 R CB 1.155 31.408 30.300 -0.078 0.000 1.178 208 R HN 0.841 nan 8.270 nan 0.000 0.499 209 Q N 1.796 121.539 119.800 -0.094 0.000 2.558 209 Q HA 0.305 4.635 4.340 -0.018 0.000 0.252 209 Q C -1.096 174.819 176.000 -0.143 0.000 1.015 209 Q CA -0.338 55.401 55.803 -0.106 0.000 0.720 209 Q CB 0.610 29.253 28.738 -0.158 0.000 1.215 209 Q HN 0.478 nan 8.270 nan 0.000 0.500 210 L N 2.554 123.655 121.223 -0.204 0.000 2.361 210 L HA 0.405 4.735 4.340 -0.018 0.000 0.278 210 L C 0.365 177.205 176.870 -0.051 0.000 1.113 210 L CA -0.122 54.490 54.840 -0.380 0.000 0.849 210 L CB 0.680 42.315 42.059 -0.707 0.000 1.155 210 L HN 0.450 nan 8.230 nan 0.000 0.452 211 T N 4.007 118.631 114.554 0.116 0.000 2.900 211 T HA 0.678 5.018 4.350 -0.018 0.000 0.295 211 T C -1.187 173.736 174.700 0.372 0.000 1.044 211 T CA -0.652 61.604 62.100 0.260 0.000 0.995 211 T CB 1.799 70.761 68.868 0.157 0.000 1.072 211 T HN 0.429 nan 8.240 nan 0.000 0.473 212 L N 4.552 125.962 121.223 0.312 0.000 2.439 212 L HA 0.842 5.171 4.340 -0.018 0.000 0.270 212 L C -0.768 176.229 176.870 0.212 0.000 0.972 212 L CA -0.267 54.725 54.840 0.253 0.000 0.836 212 L CB 1.345 43.524 42.059 0.200 0.000 1.255 212 L HN 1.015 nan 8.230 nan 0.000 0.404 213 K N 2.544 123.067 120.400 0.205 0.000 2.373 213 K HA 0.862 5.171 4.320 -0.018 0.000 0.274 213 K C 0.293 176.971 176.600 0.129 0.000 1.024 213 K CA -0.645 55.739 56.287 0.162 0.000 0.867 213 K CB 0.967 33.566 32.500 0.165 0.000 1.524 213 K HN 0.925 nan 8.250 nan 0.000 0.406 214 G N -0.315 108.547 108.800 0.104 0.000 2.176 214 G HA2 -0.172 3.777 3.960 -0.018 0.000 0.253 214 G HA3 -0.172 3.777 3.960 -0.018 0.000 0.253 214 G C -0.217 174.712 174.900 0.048 0.000 0.979 214 G CA 0.143 45.288 45.100 0.076 0.000 0.641 214 G HN 0.234 nan 8.290 nan 0.000 0.530 215 L N 0.507 121.759 121.223 0.049 0.000 2.490 215 L HA 0.180 4.510 4.340 -0.018 0.000 0.274 215 L C 1.845 178.733 176.870 0.031 0.000 1.201 215 L CA 0.915 55.774 54.840 0.033 0.000 0.869 215 L CB 0.594 42.675 42.059 0.037 0.000 1.123 215 L HN 0.243 nan 8.230 nan 0.000 0.484 216 K N 2.215 122.627 120.400 0.020 0.000 2.360 216 K HA -0.066 4.243 4.320 -0.018 0.000 0.201 216 K C 1.249 177.863 176.600 0.023 0.000 1.046 216 K CA 0.571 56.870 56.287 0.020 0.000 0.945 216 K CB -0.053 32.455 32.500 0.013 0.000 0.750 216 K HN 0.970 nan 8.250 nan 0.000 0.464 217 G N 0.144 108.958 108.800 0.023 0.000 2.574 217 G HA2 -0.132 3.817 3.960 -0.018 0.000 0.295 217 G HA3 -0.132 3.817 3.960 -0.018 0.000 0.295 217 G C 0.278 175.191 174.900 0.021 0.000 1.300 217 G CA -0.233 44.882 45.100 0.025 0.000 0.944 217 G HN 0.704 nan 8.290 nan 0.000 0.551 218 G N -3.038 105.782 108.800 0.033 0.000 2.369 218 G HA2 0.509 4.458 3.960 -0.018 0.000 0.293 218 G HA3 0.509 4.458 3.960 -0.018 0.000 0.293 218 G C -0.795 174.155 174.900 0.083 0.000 1.301 218 G CA 0.507 45.637 45.100 0.051 0.000 0.913 218 G HN 1.916 nan 8.290 nan 0.000 0.540 219 H N 0.697 119.764 119.070 -0.006 0.000 2.552 219 H HA 0.471 5.017 4.556 -0.018 0.000 0.311 219 H C 1.830 177.162 175.328 0.006 0.000 1.071 219 H CA 0.591 56.641 56.048 0.004 0.000 1.307 219 H CB 1.620 31.387 29.762 0.009 0.000 1.416 219 H HN 0.844 nan 8.280 nan 0.000 0.464 220 S N 2.729 118.206 115.700 -0.372 0.000 2.444 220 S HA -0.178 4.282 4.470 -0.018 0.000 0.244 220 S C 1.755 176.198 174.600 -0.262 0.000 1.025 220 S CA 1.492 59.528 58.200 -0.273 0.000 0.995 220 S CB -0.347 62.733 63.200 -0.200 0.000 0.781 220 S HN 0.747 nan 8.310 nan 0.000 0.496 221 G N -0.633 107.832 108.800 -0.559 0.000 2.570 221 G HA2 -0.006 3.944 3.960 -0.018 0.000 0.209 221 G HA3 -0.006 3.944 3.960 -0.018 0.000 0.209 221 G C 1.459 176.522 174.900 0.271 0.000 1.168 221 G CA 0.630 45.708 45.100 -0.036 0.000 0.831 221 G HN 0.609 nan 8.290 nan 0.000 0.564 222 C N 0.934 120.505 119.300 0.452 0.000 2.533 222 C HA 0.196 4.646 4.460 -0.018 0.000 0.272 222 C C 1.330 176.425 174.990 0.175 0.000 1.371 222 C CA 0.192 59.400 59.018 0.317 0.000 1.758 222 C CB -0.161 27.720 27.740 0.235 0.000 1.972 222 C HN 0.371 nan 8.230 nan 0.000 0.522 223 D N 0.128 120.558 120.400 0.050 0.000 2.402 223 D HA 0.124 4.754 4.640 -0.018 0.000 0.216 223 D C 1.324 177.381 176.300 -0.404 0.000 1.128 223 D CA 0.007 53.872 54.000 -0.224 0.000 0.833 223 D CB 0.052 40.813 40.800 -0.064 0.000 0.971 223 D HN 0.328 nan 8.370 nan 0.000 0.503 224 I N 1.309 121.700 120.570 -0.298 0.000 2.406 224 I HA -0.207 3.952 4.170 -0.018 0.000 0.249 224 I C 2.124 178.098 176.117 -0.238 0.000 1.122 224 I CA 1.421 62.597 61.300 -0.207 0.000 1.431 224 I CB -0.141 37.803 38.000 -0.092 0.000 1.087 224 I HN 0.033 nan 8.210 nan 0.000 0.424 225 H N -1.255 117.771 119.070 -0.073 0.000 2.457 225 H HA -0.012 4.533 4.556 -0.018 0.000 0.297 225 H C 1.062 176.367 175.328 -0.039 0.000 1.092 225 H CA 1.091 57.096 56.048 -0.072 0.000 1.309 225 H CB -2.181 27.536 29.762 -0.075 0.000 1.382 225 H HN 0.229 nan 8.280 nan 0.000 0.535 226 T N -0.495 113.920 114.554 -0.232 0.000 2.680 226 T HA 0.212 4.551 4.350 -0.018 0.000 0.314 226 T C 1.838 176.521 174.700 -0.028 0.000 1.045 226 T CA 0.129 62.215 62.100 -0.024 0.000 1.025 226 T CB 0.666 69.475 68.868 -0.099 0.000 1.000 226 T HN 0.575 nan 8.240 nan 0.000 0.535 227 G N -0.068 108.729 108.800 -0.005 0.000 2.848 227 G HA2 -0.025 3.924 3.960 -0.018 0.000 0.208 227 G HA3 -0.025 3.924 3.960 -0.018 0.000 0.208 227 G C 0.600 175.487 174.900 -0.021 0.000 1.152 227 G CA -0.327 44.767 45.100 -0.010 0.000 0.789 227 G HN 0.419 nan 8.290 nan 0.000 0.531 228 R N 0.722 121.203 120.500 -0.032 0.000 2.583 228 R HA 0.114 4.444 4.340 -0.018 0.000 0.274 228 R C 0.890 177.180 176.300 -0.017 0.000 0.998 228 R CA 0.365 56.449 56.100 -0.025 0.000 1.081 228 R CB 0.129 30.408 30.300 -0.034 0.000 0.940 228 R HN 0.144 nan 8.270 nan 0.000 0.413 229 G N 1.065 109.861 108.800 -0.008 0.000 2.507 229 G HA2 0.097 4.047 3.960 -0.018 0.000 0.271 229 G HA3 0.097 4.047 3.960 -0.018 0.000 0.271 229 G C -0.313 174.596 174.900 0.016 0.000 1.189 229 G CA -0.602 44.499 45.100 0.002 0.000 0.859 229 G HN 0.673 nan 8.290 nan 0.000 0.542 230 N N 0.337 119.055 118.700 0.030 0.000 2.518 230 N HA 0.444 5.173 4.740 -0.018 0.000 0.254 230 N C 1.209 176.763 175.510 0.074 0.000 0.979 230 N CA -0.030 53.047 53.050 0.044 0.000 0.930 230 N CB 1.299 39.807 38.487 0.035 0.000 1.152 230 N HN 0.440 nan 8.380 nan 0.000 0.505 231 A N 3.773 126.644 122.820 0.084 0.000 1.927 231 A HA -0.286 4.023 4.320 -0.018 0.000 0.220 231 A C 1.994 179.680 177.584 0.170 0.000 1.185 231 A CA 1.575 53.684 52.037 0.120 0.000 0.639 231 A CB -0.554 18.517 19.000 0.120 0.000 0.820 231 A HN 0.789 nan 8.150 nan 0.000 0.451 232 N N -0.179 118.622 118.700 0.168 0.000 2.069 232 N HA -0.141 4.589 4.740 -0.018 0.000 0.191 232 N C 1.669 177.319 175.510 0.234 0.000 1.031 232 N CA 1.623 54.811 53.050 0.229 0.000 0.852 232 N CB -0.290 38.264 38.487 0.112 0.000 1.018 232 N HN 0.554 nan 8.380 nan 0.000 0.423 233 K N 0.682 121.168 120.400 0.144 0.000 2.116 233 K HA 0.064 4.374 4.320 -0.018 0.000 0.203 233 K C 2.211 178.907 176.600 0.160 0.000 1.052 233 K CA 0.346 56.704 56.287 0.118 0.000 0.952 233 K CB -0.131 32.410 32.500 0.068 0.000 0.729 233 K HN 0.179 nan 8.250 nan 0.000 0.446 234 L N 1.081 122.410 121.223 0.177 0.000 2.046 234 L HA -0.173 4.157 4.340 -0.018 0.000 0.208 234 L C 2.232 179.294 176.870 0.319 0.000 1.077 234 L CA 0.806 55.791 54.840 0.242 0.000 0.747 234 L CB -0.463 41.703 42.059 0.179 0.000 0.896 234 L HN 0.111 nan 8.230 nan 0.000 0.432 235 I N 0.179 120.914 120.570 0.275 0.000 2.614 235 I HA -0.115 4.044 4.170 -0.018 0.000 0.258 235 I C 2.513 178.765 176.117 0.225 0.000 1.189 235 I CA 1.347 62.793 61.300 0.243 0.000 1.462 235 I CB -1.827 36.233 38.000 0.101 0.000 1.092 235 I HN 0.227 nan 8.210 nan 0.000 0.442 236 G N 0.457 109.417 108.800 0.267 0.000 2.396 236 G HA2 -0.189 3.760 3.960 -0.018 0.000 0.214 236 G HA3 -0.189 3.760 3.960 -0.018 0.000 0.214 236 G C 1.883 176.827 174.900 0.074 0.000 1.166 236 G CA 0.049 45.260 45.100 0.186 0.000 0.793 236 G HN 0.224 nan 8.290 nan 0.000 0.533 237 R N -0.690 119.871 120.500 0.101 0.000 2.105 237 R HA -0.095 4.234 4.340 -0.018 0.000 0.239 237 R C 2.192 178.482 176.300 -0.017 0.000 1.135 237 R CA 1.267 57.404 56.100 0.062 0.000 0.967 237 R CB -0.412 29.982 30.300 0.157 0.000 0.861 237 R HN 0.383 nan 8.270 nan 0.000 0.442 238 F N 1.278 121.082 119.950 -0.243 0.000 2.084 238 F HA -0.141 4.376 4.527 -0.018 0.000 0.296 238 F C 1.866 177.566 175.800 -0.166 0.000 1.111 238 F CA 1.463 59.189 58.000 -0.457 0.000 1.224 238 F CB -0.410 38.219 39.000 -0.619 0.000 0.991 238 F HN -0.071 nan 8.300 nan 0.000 0.471 239 L N -0.091 121.015 121.223 -0.195 0.000 2.141 239 L HA -0.122 4.207 4.340 -0.018 0.000 0.209 239 L C 2.724 179.458 176.870 -0.226 0.000 1.094 239 L CA 0.864 55.553 54.840 -0.252 0.000 0.763 239 L CB -1.483 40.522 42.059 -0.091 0.000 0.908 239 L HN 0.237 nan 8.230 nan 0.000 0.437 240 A N 1.038 123.751 122.820 -0.178 0.000 1.834 240 A HA -0.149 4.160 4.320 -0.018 0.000 0.216 240 A C 2.421 179.872 177.584 -0.222 0.000 1.203 240 A CA 1.971 53.909 52.037 -0.164 0.000 0.621 240 A CB -1.468 17.457 19.000 -0.124 0.000 0.841 240 A HN 0.400 nan 8.150 nan 0.000 0.446 241 G N -2.939 105.675 108.800 -0.310 0.000 2.484 241 G HA2 -0.071 3.879 3.960 -0.018 0.000 0.218 241 G HA3 -0.071 3.879 3.960 -0.018 0.000 0.218 241 G C 1.306 175.836 174.900 -0.618 0.000 1.130 241 G CA 1.139 45.956 45.100 -0.472 0.000 0.784 241 G HN 0.671 nan 8.290 nan 0.000 0.543 242 H N -1.132 117.752 119.070 -0.311 0.000 3.255 242 H HA 0.356 4.902 4.556 -0.018 0.000 0.256 242 H C 2.551 177.690 175.328 -0.314 0.000 1.049 242 H CA 0.281 56.117 56.048 -0.354 0.000 1.202 242 H CB 0.229 29.639 29.762 -0.587 0.000 1.497 242 H HN 0.306 nan 8.280 nan 0.000 0.503 243 A N 1.850 124.555 122.820 -0.193 0.000 1.859 243 A HA -0.302 4.008 4.320 -0.018 0.000 0.217 243 A C 2.434 179.981 177.584 -0.062 0.000 1.198 243 A CA 2.614 54.573 52.037 -0.131 0.000 0.629 243 A CB -0.474 18.459 19.000 -0.113 0.000 0.830 243 A HN 0.466 nan 8.150 nan 0.000 0.446 244 Q N 0.175 119.944 119.800 -0.052 0.000 2.079 244 Q HA -0.186 4.143 4.340 -0.018 0.000 0.200 244 Q C 1.600 177.595 176.000 -0.008 0.000 0.974 244 Q CA 2.010 57.801 55.803 -0.020 0.000 0.840 244 Q CB -0.609 28.117 28.738 -0.021 0.000 0.898 244 Q HN 0.716 nan 8.270 nan 0.000 0.430 245 E N 0.336 120.529 120.200 -0.011 0.000 2.118 245 E HA -0.172 4.167 4.350 -0.018 0.000 0.195 245 E C 1.728 178.333 176.600 0.008 0.000 0.992 245 E CA 1.119 57.526 56.400 0.012 0.000 0.804 245 E CB -0.291 29.437 29.700 0.047 0.000 0.741 245 E HN 0.341 nan 8.360 nan 0.000 0.458 246 L N 1.279 122.498 121.223 -0.007 0.000 2.591 246 L HA 0.041 4.371 4.340 -0.018 0.000 0.228 246 L C 0.222 177.082 176.870 -0.016 0.000 1.133 246 L CA 0.549 55.376 54.840 -0.022 0.000 0.880 246 L CB -0.216 41.816 42.059 -0.045 0.000 1.033 246 L HN -0.023 nan 8.230 nan 0.000 0.450 247 D N 0.345 120.751 120.400 0.010 0.000 2.811 247 D HA -0.200 4.429 4.640 -0.018 0.000 0.231 247 D C -0.234 176.137 176.300 0.119 0.000 1.157 247 D CA 1.019 55.056 54.000 0.061 0.000 0.716 247 D CB -0.710 40.135 40.800 0.075 0.000 1.077 247 D HN 0.244 nan 8.370 nan 0.000 0.428 248 L N -1.651 119.613 121.223 0.069 0.000 2.375 248 L HA 0.630 4.959 4.340 -0.018 0.000 0.271 248 L C 0.525 177.461 176.870 0.110 0.000 1.107 248 L CA -0.287 54.617 54.840 0.107 0.000 0.806 248 L CB 0.810 42.887 42.059 0.030 0.000 1.146 248 L HN -0.190 nan 8.230 nan 0.000 0.447 249 R N 2.190 122.783 120.500 0.156 0.000 2.711 249 R HA 0.679 5.008 4.340 -0.018 0.000 0.284 249 R C -1.215 175.110 176.300 0.042 0.000 0.968 249 R CA -0.929 55.226 56.100 0.092 0.000 0.924 249 R CB 2.146 32.498 30.300 0.087 0.000 1.162 249 R HN 0.721 nan 8.270 nan 0.000 0.465 250 L N 2.314 123.522 121.223 -0.024 0.000 2.296 250 L HA 0.272 4.601 4.340 -0.018 0.000 0.286 250 L C 0.541 177.392 176.870 -0.031 0.000 1.023 250 L CA -0.077 54.675 54.840 -0.148 0.000 0.812 250 L CB 1.727 43.511 42.059 -0.458 0.000 1.223 250 L HN 0.539 nan 8.230 nan 0.000 0.421 251 V N 3.111 123.052 119.914 0.044 0.000 2.806 251 V HA 0.425 4.535 4.120 -0.018 0.000 0.239 251 V C 0.126 176.369 176.094 0.247 0.000 1.113 251 V CA 0.702 63.116 62.300 0.191 0.000 1.137 251 V CB 0.487 32.392 31.823 0.137 0.000 0.865 251 V HN 0.899 nan 8.190 nan 0.000 0.482 252 E N -0.442 119.847 120.200 0.148 0.000 2.314 252 E HA 0.499 4.839 4.350 -0.018 0.000 0.272 252 E C -1.630 175.044 176.600 0.124 0.000 0.884 252 E CA -0.632 55.876 56.400 0.181 0.000 0.753 252 E CB 1.883 31.723 29.700 0.233 0.000 1.213 252 E HN 0.324 nan 8.360 nan 0.000 0.432 253 F N 3.861 123.775 119.950 -0.061 0.000 2.831 253 F HA 0.510 5.027 4.527 -0.018 0.000 0.346 253 F C -1.148 174.494 175.800 -0.262 0.000 1.224 253 F CA -0.841 57.079 58.000 -0.134 0.000 1.048 253 F CB 1.185 40.187 39.000 0.004 0.000 1.339 253 F HN 0.393 nan 8.300 nan 0.000 0.514 254 R N 3.897 124.248 120.500 -0.248 0.000 2.532 254 R HA 0.797 5.127 4.340 -0.018 0.000 0.297 254 R C -1.258 174.890 176.300 -0.254 0.000 0.984 254 R CA -0.572 55.316 56.100 -0.354 0.000 0.884 254 R CB 2.013 31.899 30.300 -0.690 0.000 1.182 254 R HN 0.721 nan 8.270 nan 0.000 0.442 255 G N 1.141 109.927 108.800 -0.023 0.000 2.718 255 G HA2 0.573 4.522 3.960 -0.018 0.000 0.295 255 G HA3 0.573 4.522 3.960 -0.018 0.000 0.295 255 G C -0.459 174.470 174.900 0.048 0.000 1.421 255 G CA -0.331 44.800 45.100 0.053 0.000 0.902 255 G HN 0.918 nan 8.290 nan 0.000 0.501 256 G N -0.287 108.551 108.800 0.064 0.000 2.915 256 G HA2 0.203 4.152 3.960 -0.018 0.000 0.337 256 G HA3 0.203 4.152 3.960 -0.018 0.000 0.337 256 G C 1.033 175.959 174.900 0.043 0.000 1.477 256 G CA 0.676 45.808 45.100 0.053 0.000 0.916 256 G HN 2.163 nan 8.290 nan 0.000 0.550 257 S N -1.197 114.526 115.700 0.039 0.000 2.613 257 S HA 0.587 5.046 4.470 -0.018 0.000 0.235 257 S C 0.603 175.219 174.600 0.027 0.000 1.073 257 S CA 1.461 59.681 58.200 0.034 0.000 0.899 257 S CB -0.101 63.121 63.200 0.037 0.000 0.818 257 S HN 2.197 nan 8.310 nan 0.000 0.484 258 L N -1.783 119.455 121.223 0.025 0.000 2.789 258 L HA 0.586 4.916 4.340 -0.018 0.000 0.258 258 L C 0.450 177.330 176.870 0.017 0.000 0.966 258 L CA -1.378 53.474 54.840 0.021 0.000 0.916 258 L CB 0.873 42.944 42.059 0.021 0.000 1.475 258 L HN -0.149 nan 8.230 nan 0.000 0.418 259 R N 0.297 120.807 120.500 0.016 0.000 2.139 259 R HA -0.146 4.184 4.340 -0.018 0.000 0.243 259 R C 1.453 177.748 176.300 -0.008 0.000 1.145 259 R CA 1.989 58.095 56.100 0.010 0.000 0.976 259 R CB -0.602 29.710 30.300 0.019 0.000 0.866 259 R HN 0.805 nan 8.270 nan 0.000 0.449 260 N N 0.475 119.175 118.700 -0.001 0.000 2.348 260 N HA -0.092 4.637 4.740 -0.018 0.000 0.185 260 N C -0.413 175.069 175.510 -0.047 0.000 1.019 260 N CA 0.667 53.708 53.050 -0.015 0.000 0.880 260 N CB 0.185 38.697 38.487 0.043 0.000 0.965 260 N HN 0.229 nan 8.380 nan 0.000 0.437 261 A N 0.457 123.269 122.820 -0.013 0.000 2.374 261 A HA 0.470 4.779 4.320 -0.018 0.000 0.305 261 A C -0.375 177.208 177.584 -0.001 0.000 1.053 261 A CA -0.620 51.419 52.037 0.004 0.000 0.726 261 A CB 0.938 19.962 19.000 0.041 0.000 1.229 261 A HN 0.140 nan 8.150 nan 0.000 0.431 262 I N 3.935 124.501 120.570 -0.007 0.000 2.752 262 I HA 0.090 4.249 4.170 -0.018 0.000 0.286 262 I C -1.754 174.376 176.117 0.021 0.000 1.180 262 I CA -0.685 60.615 61.300 -0.001 0.000 1.404 262 I CB 0.337 38.331 38.000 -0.009 0.000 1.389 262 I HN 0.405 nan 8.210 nan 0.000 0.549 263 P HA 0.093 nan 4.420 nan 0.000 0.276 263 P C -0.154 177.179 177.300 0.056 0.000 1.243 263 P CA -0.331 62.797 63.100 0.047 0.000 0.768 263 P CB 0.780 32.514 31.700 0.057 0.000 0.856 264 R N 2.291 122.827 120.500 0.060 0.000 2.225 264 R HA 0.214 4.543 4.340 -0.018 0.000 0.194 264 R C 0.420 176.771 176.300 0.086 0.000 0.957 264 R CA 0.118 56.256 56.100 0.064 0.000 1.042 264 R CB 0.493 30.825 30.300 0.054 0.000 1.004 264 R HN 0.425 nan 8.270 nan 0.000 0.509 265 E N 0.820 121.079 120.200 0.099 0.000 2.248 265 E HA 0.630 4.969 4.350 -0.018 0.000 0.267 265 E C -1.789 174.900 176.600 0.150 0.000 0.877 265 E CA -0.996 55.483 56.400 0.131 0.000 0.759 265 E CB 2.172 31.949 29.700 0.128 0.000 1.182 265 E HN 0.324 nan 8.360 nan 0.000 0.418 266 A N 3.026 125.959 122.820 0.188 0.000 2.606 266 A HA 0.758 5.067 4.320 -0.018 0.000 0.293 266 A C -1.736 175.990 177.584 0.237 0.000 1.082 266 A CA -0.677 51.463 52.037 0.171 0.000 0.685 266 A CB 0.912 20.025 19.000 0.189 0.000 1.284 266 A HN 0.661 nan 8.150 nan 0.000 0.408 267 F N -0.876 119.116 119.950 0.070 0.000 2.693 267 F HA 0.796 5.312 4.527 -0.018 0.000 0.309 267 F C -1.607 174.092 175.800 -0.168 0.000 1.129 267 F CA -1.233 56.749 58.000 -0.029 0.000 0.948 267 F CB 1.149 40.149 39.000 0.001 0.000 1.315 267 F HN 0.730 nan 8.300 nan 0.000 0.447 268 V N 1.787 121.741 119.914 0.067 0.000 2.656 268 V HA 0.786 4.895 4.120 -0.018 0.000 0.307 268 V C -0.836 175.337 176.094 0.132 0.000 1.051 268 V CA 0.135 62.369 62.300 -0.109 0.000 0.893 268 V CB 2.198 33.758 31.823 -0.439 0.000 0.999 268 V HN 1.276 nan 8.190 nan 0.000 0.426 269 T N 4.088 118.737 114.554 0.158 0.000 2.824 269 T HA 0.800 5.140 4.350 -0.018 0.000 0.280 269 T C -0.572 174.147 174.700 0.031 0.000 0.995 269 T CA -0.179 61.971 62.100 0.082 0.000 1.009 269 T CB 1.395 70.325 68.868 0.103 0.000 0.955 269 T HN 1.473 nan 8.240 nan 0.000 0.452 270 V N -0.132 119.789 119.914 0.010 0.000 3.078 270 V HA 0.997 5.106 4.120 -0.018 0.000 0.311 270 V C -0.321 175.806 176.094 0.056 0.000 1.138 270 V CA -1.350 60.963 62.300 0.021 0.000 1.007 270 V CB 1.326 33.148 31.823 -0.002 0.000 1.045 270 V HN 1.383 nan 8.190 nan 0.000 0.432 271 A N 3.851 126.739 122.820 0.113 0.000 2.312 271 A HA 0.982 5.292 4.320 -0.018 0.000 0.326 271 A C -0.492 177.280 177.584 0.312 0.000 1.172 271 A CA -0.458 51.709 52.037 0.216 0.000 0.821 271 A CB 0.959 20.109 19.000 0.250 0.000 1.166 271 A HN 2.161 nan 8.150 nan 0.000 0.493 272 L N -0.395 120.930 121.223 0.169 0.000 2.540 272 L HA 0.748 5.077 4.340 -0.018 0.000 0.256 272 L C -3.165 173.170 176.870 -0.890 0.000 1.001 272 L CA -2.505 52.162 54.840 -0.289 0.000 0.843 272 L CB 2.157 44.119 42.059 -0.162 0.000 1.436 272 L HN 0.294 nan 8.230 nan 0.000 0.410 273 P HA 0.091 nan 4.420 nan 0.000 0.265 273 P C 0.372 177.437 177.300 -0.392 0.000 1.193 273 P CA 0.275 62.831 63.100 -0.906 0.000 0.765 273 P CB 1.202 32.518 31.700 -0.640 0.000 0.823 274 A N 3.658 126.337 122.820 -0.234 0.000 2.131 274 A HA -0.220 4.089 4.320 -0.018 0.000 0.220 274 A C 1.788 179.308 177.584 -0.106 0.000 1.158 274 A CA 1.550 53.510 52.037 -0.127 0.000 0.665 274 A CB -0.920 18.037 19.000 -0.071 0.000 0.795 274 A HN 0.511 nan 8.150 nan 0.000 0.460 275 E N 0.877 121.005 120.200 -0.119 0.000 2.058 275 E HA -0.189 4.150 4.350 -0.018 0.000 0.194 275 E C 0.870 177.421 176.600 -0.081 0.000 0.997 275 E CA 1.700 58.047 56.400 -0.088 0.000 0.801 275 E CB -0.319 29.328 29.700 -0.087 0.000 0.746 275 E HN 0.776 nan 8.360 nan 0.000 0.450 276 N N 0.116 118.751 118.700 -0.108 0.000 2.322 276 N HA 0.021 4.750 4.740 -0.018 0.000 0.216 276 N C 0.925 176.397 175.510 -0.063 0.000 1.144 276 N CA 0.019 53.021 53.050 -0.081 0.000 0.830 276 N CB 0.283 38.714 38.487 -0.094 0.000 1.034 276 N HN 0.153 nan 8.380 nan 0.000 0.484 277 Q N 0.574 120.335 119.800 -0.064 0.000 2.079 277 Q HA -0.099 4.231 4.340 -0.018 0.000 0.200 277 Q C 0.620 176.607 176.000 -0.021 0.000 0.974 277 Q CA 1.360 57.135 55.803 -0.047 0.000 0.840 277 Q CB 0.240 28.948 28.738 -0.049 0.000 0.898 277 Q HN 0.302 nan 8.270 nan 0.000 0.430 278 D N -0.210 120.179 120.400 -0.019 0.000 2.213 278 D HA -0.076 4.553 4.640 -0.018 0.000 0.205 278 D C 1.560 177.864 176.300 0.006 0.000 0.961 278 D CA 0.604 54.600 54.000 -0.006 0.000 0.853 278 D CB 0.105 40.898 40.800 -0.012 0.000 0.967 278 D HN 0.231 nan 8.370 nan 0.000 0.496 279 K N 0.702 121.103 120.400 0.000 0.000 1.978 279 K HA -0.156 4.153 4.320 -0.018 0.000 0.214 279 K C 2.248 178.876 176.600 0.048 0.000 1.049 279 K CA 0.705 56.999 56.287 0.012 0.000 0.939 279 K CB -0.507 31.991 32.500 -0.003 0.000 0.721 279 K HN 0.028 nan 8.250 nan 0.000 0.441 280 L N 1.205 122.457 121.223 0.048 0.000 1.997 280 L HA -0.245 4.084 4.340 -0.018 0.000 0.216 280 L C 2.253 179.212 176.870 0.148 0.000 1.074 280 L CA 2.333 57.237 54.840 0.107 0.000 0.763 280 L CB -0.688 41.402 42.059 0.052 0.000 0.890 280 L HN 0.207 nan 8.230 nan 0.000 0.434 281 A N -1.253 121.616 122.820 0.082 0.000 1.978 281 A HA -0.262 4.048 4.320 -0.018 0.000 0.220 281 A C 2.329 179.991 177.584 0.129 0.000 1.170 281 A CA 1.951 54.047 52.037 0.097 0.000 0.636 281 A CB -0.693 18.333 19.000 0.043 0.000 0.810 281 A HN 0.706 nan 8.150 nan 0.000 0.448 282 E N -0.492 119.767 120.200 0.099 0.000 2.060 282 E HA -0.019 4.320 4.350 -0.018 0.000 0.189 282 E C 1.953 178.643 176.600 0.150 0.000 0.974 282 E CA 0.418 56.868 56.400 0.084 0.000 0.808 282 E CB -0.140 29.577 29.700 0.028 0.000 0.768 282 E HN 0.588 nan 8.360 nan 0.000 0.453 283 L N 0.321 121.653 121.223 0.181 0.000 2.079 283 L HA -0.194 4.136 4.340 -0.018 0.000 0.210 283 L C 2.350 179.417 176.870 0.328 0.000 1.081 283 L CA 1.086 56.079 54.840 0.255 0.000 0.752 283 L CB -0.264 41.897 42.059 0.170 0.000 0.896 283 L HN 0.243 nan 8.230 nan 0.000 0.433 284 F N 0.227 120.230 119.950 0.088 0.000 2.234 284 F HA -0.098 4.418 4.527 -0.018 0.000 0.296 284 F C 2.354 178.116 175.800 -0.064 0.000 1.089 284 F CA 1.067 58.972 58.000 -0.158 0.000 1.343 284 F CB -0.158 38.712 39.000 -0.216 0.000 1.040 284 F HN 0.063 nan 8.300 nan 0.000 0.498 285 N N -0.435 118.302 118.700 0.061 0.000 2.142 285 N HA -0.208 4.521 4.740 -0.018 0.000 0.186 285 N C 1.804 177.331 175.510 0.028 0.000 1.023 285 N CA 1.100 54.138 53.050 -0.019 0.000 0.852 285 N CB -0.780 37.732 38.487 0.042 0.000 0.998 285 N HN 0.287 nan 8.380 nan 0.000 0.424 286 Y N 1.483 121.753 120.300 -0.051 0.000 2.014 286 Y HA -0.297 4.243 4.550 -0.018 0.000 0.270 286 Y C 2.399 178.264 175.900 -0.059 0.000 1.145 286 Y CA 1.487 59.569 58.100 -0.030 0.000 1.106 286 Y CB -1.416 37.059 38.460 0.025 0.000 0.968 286 Y HN 0.143 nan 8.280 nan 0.000 0.484 287 Y N 0.322 120.519 120.300 -0.171 0.000 2.062 287 Y HA -0.407 4.132 4.550 -0.018 0.000 0.276 287 Y C 2.914 178.589 175.900 -0.374 0.000 1.189 287 Y CA 3.196 61.111 58.100 -0.308 0.000 1.130 287 Y CB -0.781 37.496 38.460 -0.305 0.000 0.959 287 Y HN 0.323 nan 8.280 nan 0.000 0.499 288 T N -1.097 113.109 114.554 -0.580 0.000 2.788 288 T HA -0.225 4.114 4.350 -0.018 0.000 0.268 288 T C 1.660 176.117 174.700 -0.406 0.000 1.044 288 T CA 1.816 63.548 62.100 -0.613 0.000 1.139 288 T CB -0.384 68.132 68.868 -0.586 0.000 0.867 288 T HN 0.525 nan 8.240 nan 0.000 0.454 289 E N 0.606 120.649 120.200 -0.262 0.000 2.038 289 E HA -0.065 4.274 4.350 -0.018 0.000 0.195 289 E C 2.129 178.611 176.600 -0.196 0.000 1.000 289 E CA 1.334 57.639 56.400 -0.159 0.000 0.803 289 E CB -0.718 28.968 29.700 -0.023 0.000 0.750 289 E HN 0.567 nan 8.360 nan 0.000 0.448 290 L N 0.215 121.283 121.223 -0.258 0.000 2.051 290 L HA -0.263 4.066 4.340 -0.018 0.000 0.214 290 L C 2.158 178.860 176.870 -0.280 0.000 1.076 290 L CA 1.344 56.020 54.840 -0.274 0.000 0.758 290 L CB -0.218 41.622 42.059 -0.365 0.000 0.890 290 L HN 0.273 nan 8.230 nan 0.000 0.433 291 L N -0.512 120.469 121.223 -0.402 0.000 2.042 291 L HA -0.283 4.046 4.340 -0.018 0.000 0.210 291 L C 2.680 179.424 176.870 -0.210 0.000 1.076 291 L CA 1.758 56.390 54.840 -0.347 0.000 0.749 291 L CB -0.601 41.191 42.059 -0.445 0.000 0.893 291 L HN 0.332 nan 8.230 nan 0.000 0.432 292 K N -0.754 119.532 120.400 -0.190 0.000 2.097 292 K HA -0.114 4.196 4.320 -0.018 0.000 0.205 292 K C 2.042 178.584 176.600 -0.096 0.000 1.050 292 K CA 1.638 57.849 56.287 -0.126 0.000 0.938 292 K CB -0.142 32.289 32.500 -0.115 0.000 0.718 292 K HN 0.303 nan 8.250 nan 0.000 0.442 293 T N 1.335 115.830 114.554 -0.099 0.000 2.607 293 T HA -0.189 4.150 4.350 -0.018 0.000 0.267 293 T C 1.663 176.322 174.700 -0.069 0.000 1.049 293 T CA 1.431 63.488 62.100 -0.073 0.000 1.162 293 T CB -0.183 68.644 68.868 -0.069 0.000 0.863 293 T HN 0.318 nan 8.240 nan 0.000 0.424 294 E N 0.488 120.635 120.200 -0.088 0.000 2.017 294 E HA -0.043 4.296 4.350 -0.018 0.000 0.193 294 E C 1.929 178.493 176.600 -0.061 0.000 0.997 294 E CA 1.024 57.380 56.400 -0.073 0.000 0.804 294 E CB -0.143 29.505 29.700 -0.087 0.000 0.757 294 E HN 0.425 nan 8.360 nan 0.000 0.448 295 L N -0.310 120.870 121.223 -0.072 0.000 2.640 295 L HA 0.211 4.540 4.340 -0.018 0.000 0.230 295 L C 2.144 178.985 176.870 -0.048 0.000 1.123 295 L CA -0.032 54.775 54.840 -0.055 0.000 0.900 295 L CB 0.212 42.235 42.059 -0.060 0.000 1.146 295 L HN 0.147 nan 8.230 nan 0.000 0.484 296 G N 0.590 109.359 108.800 -0.053 0.000 2.507 296 G HA2 -0.301 3.649 3.960 -0.018 0.000 0.221 296 G HA3 -0.301 3.649 3.960 -0.018 0.000 0.221 296 G C 1.740 176.622 174.900 -0.029 0.000 1.119 296 G CA 0.681 45.755 45.100 -0.044 0.000 0.751 296 G HN 0.122 nan 8.290 nan 0.000 0.574 297 K N 0.301 120.686 120.400 -0.024 0.000 1.973 297 K HA -0.008 4.301 4.320 -0.018 0.000 0.210 297 K C 2.418 179.012 176.600 -0.011 0.000 1.045 297 K CA 1.158 57.436 56.287 -0.015 0.000 0.937 297 K CB -0.551 31.941 32.500 -0.012 0.000 0.721 297 K HN 0.302 nan 8.250 nan 0.000 0.438 298 I N 1.420 121.983 120.570 -0.011 0.000 2.500 298 I HA -0.081 4.078 4.170 -0.018 0.000 0.252 298 I C 0.053 176.165 176.117 -0.008 0.000 1.142 298 I CA 0.895 62.192 61.300 -0.005 0.000 1.451 298 I CB 0.188 38.186 38.000 -0.003 0.000 1.093 298 I HN 0.056 nan 8.210 nan 0.000 0.430 299 E N 0.544 120.734 120.200 -0.017 0.000 2.103 299 E HA 0.155 4.495 4.350 -0.018 0.000 0.254 299 E C 1.146 177.733 176.600 -0.022 0.000 0.940 299 E CA 0.327 56.716 56.400 -0.019 0.000 0.771 299 E CB 0.801 30.485 29.700 -0.028 0.000 1.153 299 E HN 0.387 nan 8.360 nan 0.000 0.428 300 T N -1.103 113.443 114.554 -0.013 0.000 2.735 300 T HA -0.090 4.250 4.350 -0.018 0.000 0.256 300 T C 0.804 175.494 174.700 -0.016 0.000 1.042 300 T CA 0.604 62.696 62.100 -0.014 0.000 1.147 300 T CB 0.134 68.999 68.868 -0.006 0.000 0.865 300 T HN 0.188 nan 8.240 nan 0.000 0.421 301 D N 1.246 121.642 120.400 -0.007 0.000 2.494 301 D HA 0.303 4.932 4.640 -0.018 0.000 0.217 301 D C -0.980 175.318 176.300 -0.004 0.000 1.153 301 D CA -0.289 53.709 54.000 -0.003 0.000 0.954 301 D CB -0.083 40.725 40.800 0.014 0.000 1.034 301 D HN 0.464 nan 8.370 nan 0.000 0.518 302 I N 4.036 124.588 120.570 -0.029 0.000 2.354 302 I HA 0.174 4.333 4.170 -0.018 0.000 0.286 302 I C 0.032 176.111 176.117 -0.063 0.000 1.007 302 I CA -0.901 60.375 61.300 -0.041 0.000 1.167 302 I CB 1.658 39.614 38.000 -0.074 0.000 1.320 302 I HN 0.058 nan 8.210 nan 0.000 0.458 303 V N 2.243 122.141 119.914 -0.027 0.000 2.735 303 V HA 0.841 4.950 4.120 -0.018 0.000 0.310 303 V C -0.058 176.003 176.094 -0.054 0.000 1.061 303 V CA -0.357 61.889 62.300 -0.090 0.000 0.913 303 V CB 1.560 33.361 31.823 -0.038 0.000 1.005 303 V HN 0.742 nan 8.190 nan 0.000 0.428 304 T N 0.827 115.255 114.554 -0.210 0.000 2.940 304 T HA 0.887 5.226 4.350 -0.018 0.000 0.288 304 T C -1.087 173.446 174.700 -0.277 0.000 1.045 304 T CA -0.600 61.490 62.100 -0.016 0.000 1.018 304 T CB 1.885 70.745 68.868 -0.012 0.000 1.151 304 T HN 0.667 nan 8.240 nan 0.000 0.529 305 F N 0.699 120.762 119.950 0.188 0.000 2.608 305 F HA 0.567 5.083 4.527 -0.018 0.000 0.309 305 F C -0.216 175.607 175.800 0.037 0.000 1.103 305 F CA -1.014 57.042 58.000 0.094 0.000 0.954 305 F CB 2.276 41.290 39.000 0.024 0.000 1.267 305 F HN 0.673 nan 8.300 nan 0.000 0.444 306 N N 2.193 120.983 118.700 0.151 0.000 2.750 306 N HA 0.215 4.945 4.740 -0.018 0.000 0.253 306 N C -1.212 174.291 175.510 -0.012 0.000 1.408 306 N CA -0.289 52.745 53.050 -0.028 0.000 0.780 306 N CB 0.465 38.895 38.487 -0.094 0.000 1.191 306 N HN 0.733 nan 8.380 nan 0.000 0.511 307 E N 0.220 120.413 120.200 -0.010 0.000 2.267 307 E HA 0.400 4.739 4.350 -0.018 0.000 0.258 307 E C -0.495 176.076 176.600 -0.049 0.000 1.074 307 E CA -0.833 55.555 56.400 -0.021 0.000 0.915 307 E CB 1.093 30.778 29.700 -0.025 0.000 1.186 307 E HN 0.538 nan 8.360 nan 0.000 0.439 308 E N -0.546 119.630 120.200 -0.040 0.000 2.234 308 E HA 0.481 4.821 4.350 -0.018 0.000 0.266 308 E C -1.576 175.004 176.600 -0.034 0.000 0.877 308 E CA -0.992 55.385 56.400 -0.038 0.000 0.758 308 E CB 1.995 31.678 29.700 -0.028 0.000 1.170 308 E HN 0.213 nan 8.360 nan 0.000 0.415 309 V N 2.704 122.598 119.914 -0.033 0.000 2.409 309 V HA 0.693 4.802 4.120 -0.018 0.000 0.290 309 V C -0.455 175.635 176.094 -0.006 0.000 1.017 309 V CA -0.386 61.901 62.300 -0.023 0.000 0.841 309 V CB 1.117 32.920 31.823 -0.034 0.000 1.003 309 V HN 0.955 nan 8.190 nan 0.000 0.426 310 A N 4.658 127.479 122.820 0.003 0.000 3.063 310 A HA 0.485 4.794 4.320 -0.018 0.000 0.263 310 A C 0.652 178.248 177.584 0.020 0.000 1.736 310 A CA 0.425 52.472 52.037 0.018 0.000 1.408 310 A CB -0.580 18.433 19.000 0.022 0.000 1.108 310 A HN 0.984 nan 8.150 nan 0.000 0.621 311 T N 0.260 114.826 114.554 0.020 0.000 2.907 311 T HA 0.434 4.773 4.350 -0.018 0.000 0.284 311 T C -0.410 174.308 174.700 0.029 0.000 1.004 311 T CA -0.492 61.621 62.100 0.021 0.000 1.063 311 T CB 0.698 69.577 68.868 0.017 0.000 0.992 311 T HN 0.627 nan 8.240 nan 0.000 0.483 312 D N 2.782 123.197 120.400 0.024 0.000 2.193 312 D HA 0.697 5.327 4.640 -0.018 0.000 0.244 312 D C 0.246 176.561 176.300 0.024 0.000 1.064 312 D CA 0.164 54.179 54.000 0.025 0.000 0.845 312 D CB 1.086 41.896 40.800 0.017 0.000 1.148 312 D HN 0.880 nan 8.370 nan 0.000 0.464 313 A N 2.159 124.996 122.820 0.029 0.000 3.563 313 A HA 0.227 4.536 4.320 -0.018 0.000 0.059 313 A C -1.147 176.458 177.584 0.036 0.000 1.300 313 A CA -0.143 51.918 52.037 0.040 0.000 1.195 313 A CB -0.996 18.025 19.000 0.036 0.000 0.853 313 A HN 0.759 nan 8.150 nan 0.000 0.406 314 Q N -0.885 118.930 119.800 0.026 0.000 2.344 314 Q HA -0.098 4.231 4.340 -0.018 0.000 0.320 314 Q C -0.447 175.587 176.000 0.056 0.000 1.238 314 Q CA 0.847 56.661 55.803 0.018 0.000 0.798 314 Q CB -1.662 27.076 28.738 -0.001 0.000 0.929 314 Q HN 1.510 nan 8.270 nan 0.000 0.314 315 V N 3.896 123.848 119.914 0.063 0.000 2.924 315 V HA 0.219 4.329 4.120 -0.018 0.000 0.305 315 V C 1.048 177.261 176.094 0.197 0.000 1.073 315 V CA -0.135 62.249 62.300 0.139 0.000 1.098 315 V CB 0.284 32.148 31.823 0.068 0.000 1.000 315 V HN 0.497 nan 8.190 nan 0.000 0.484 316 F N 2.712 122.657 119.950 -0.007 0.000 2.629 316 F HA 0.229 4.745 4.527 -0.018 0.000 0.377 316 F C 1.063 176.857 175.800 -0.010 0.000 1.101 316 F CA 0.348 58.342 58.000 -0.010 0.000 1.301 316 F CB -0.164 38.838 39.000 0.004 0.000 1.062 316 F HN 0.633 nan 8.300 nan 0.000 0.583 317 A N 4.297 127.184 122.820 0.111 0.000 2.536 317 A HA 0.032 4.341 4.320 -0.018 0.000 0.234 317 A C 1.542 179.201 177.584 0.125 0.000 1.076 317 A CA -0.448 51.636 52.037 0.078 0.000 0.769 317 A CB 0.045 19.063 19.000 0.031 0.000 1.020 317 A HN 0.757 nan 8.150 nan 0.000 0.508 318 I N 1.284 121.901 120.570 0.078 0.000 2.142 318 I HA -0.216 3.943 4.170 -0.018 0.000 0.240 318 I C 2.631 178.801 176.117 0.088 0.000 1.078 318 I CA 2.214 63.560 61.300 0.076 0.000 1.343 318 I CB -1.412 36.614 38.000 0.044 0.000 1.046 318 I HN 0.719 nan 8.210 nan 0.000 0.405 319 A N -0.142 122.722 122.820 0.074 0.000 1.972 319 A HA -0.209 4.100 4.320 -0.018 0.000 0.219 319 A C 1.935 179.586 177.584 0.112 0.000 1.169 319 A CA 1.948 54.031 52.037 0.076 0.000 0.635 319 A CB -0.644 18.391 19.000 0.058 0.000 0.810 319 A HN 0.492 nan 8.150 nan 0.000 0.446 320 D N -1.038 119.444 120.400 0.137 0.000 2.137 320 D HA -0.119 4.511 4.640 -0.018 0.000 0.202 320 D C 2.069 178.549 176.300 0.300 0.000 0.970 320 D CA 1.432 55.548 54.000 0.193 0.000 0.837 320 D CB -0.422 40.452 40.800 0.124 0.000 0.981 320 D HN 0.687 nan 8.370 nan 0.000 0.475 321 Q N 0.616 120.610 119.800 0.323 0.000 2.061 321 Q HA -0.210 4.119 4.340 -0.018 0.000 0.204 321 Q C 2.102 178.178 176.000 0.126 0.000 0.984 321 Q CA 1.523 57.459 55.803 0.223 0.000 0.846 321 Q CB 0.114 28.922 28.738 0.117 0.000 0.902 321 Q HN 0.306 nan 8.270 nan 0.000 0.421 322 Q N 0.094 119.951 119.800 0.096 0.000 2.002 322 Q HA -0.237 4.092 4.340 -0.018 0.000 0.204 322 Q C 2.285 178.314 176.000 0.048 0.000 0.988 322 Q CA 1.941 57.773 55.803 0.050 0.000 0.843 322 Q CB -0.392 28.372 28.738 0.044 0.000 0.908 322 Q HN 0.487 nan 8.270 nan 0.000 0.420 323 R N 0.076 120.635 120.500 0.098 0.000 2.096 323 R HA -0.152 4.177 4.340 -0.018 0.000 0.235 323 R C 2.137 178.504 176.300 0.111 0.000 1.127 323 R CA 1.548 57.726 56.100 0.130 0.000 0.968 323 R CB -0.750 29.668 30.300 0.197 0.000 0.861 323 R HN 0.234 nan 8.270 nan 0.000 0.440 324 F N 1.833 121.681 119.950 -0.169 0.000 2.113 324 F HA -0.064 4.452 4.527 -0.018 0.000 0.297 324 F C 1.907 177.547 175.800 -0.267 0.000 1.103 324 F CA 0.931 58.602 58.000 -0.548 0.000 1.248 324 F CB -0.270 38.342 39.000 -0.647 0.000 0.999 324 F HN -0.098 nan 8.300 nan 0.000 0.475 325 I N 1.003 121.332 120.570 -0.403 0.000 2.202 325 I HA -0.201 3.958 4.170 -0.018 0.000 0.242 325 I C 2.737 178.687 176.117 -0.279 0.000 1.091 325 I CA 1.568 62.604 61.300 -0.439 0.000 1.368 325 I CB -1.278 36.598 38.000 -0.205 0.000 1.058 325 I HN 0.233 nan 8.210 nan 0.000 0.410 326 A N 0.300 123.032 122.820 -0.145 0.000 1.917 326 A HA -0.242 4.067 4.320 -0.018 0.000 0.219 326 A C 2.504 180.042 177.584 -0.077 0.000 1.182 326 A CA 2.262 54.249 52.037 -0.084 0.000 0.633 326 A CB -1.210 17.773 19.000 -0.028 0.000 0.819 326 A HN 0.437 nan 8.150 nan 0.000 0.448 327 A N -0.434 122.348 122.820 -0.064 0.000 1.835 327 A HA -0.052 4.257 4.320 -0.018 0.000 0.215 327 A C 2.130 179.668 177.584 -0.077 0.000 1.199 327 A CA 1.825 53.871 52.037 0.016 0.000 0.615 327 A CB -0.905 18.236 19.000 0.235 0.000 0.838 327 A HN 0.832 nan 8.150 nan 0.000 0.444 328 L N 0.938 121.999 121.223 -0.270 0.000 2.021 328 L HA -0.249 4.080 4.340 -0.018 0.000 0.215 328 L C 2.049 178.828 176.870 -0.152 0.000 1.074 328 L CA 2.586 57.253 54.840 -0.288 0.000 0.760 328 L CB -1.021 40.674 42.059 -0.608 0.000 0.889 328 L HN 0.586 nan 8.230 nan 0.000 0.433 329 N N -0.980 117.633 118.700 -0.145 0.000 2.106 329 N HA -0.159 4.570 4.740 -0.018 0.000 0.188 329 N C 1.747 177.230 175.510 -0.045 0.000 1.029 329 N CA 1.278 54.281 53.050 -0.078 0.000 0.848 329 N CB 0.061 38.499 38.487 -0.082 0.000 1.007 329 N HN 0.513 nan 8.380 nan 0.000 0.423 330 A N 1.168 123.964 122.820 -0.040 0.000 1.877 330 A HA -0.103 4.206 4.320 -0.018 0.000 0.216 330 A C 1.498 179.078 177.584 -0.007 0.000 1.186 330 A CA 0.642 52.669 52.037 -0.017 0.000 0.620 330 A CB -1.113 17.883 19.000 -0.007 0.000 0.822 330 A HN 0.552 nan 8.150 nan 0.000 0.443 331 C N 2.760 122.057 119.300 -0.004 0.000 2.334 331 C HA 0.230 4.680 4.460 -0.018 0.000 0.395 331 C C -1.716 173.279 174.990 0.008 0.000 1.507 331 C CA -1.486 57.538 59.018 0.009 0.000 1.494 331 C CB -0.683 27.065 27.740 0.014 0.000 2.509 331 C HN 0.481 nan 8.230 nan 0.000 0.599 332 P HA 0.226 nan 4.420 nan 0.000 0.270 332 P C -0.881 176.426 177.300 0.012 0.000 1.223 332 P CA 0.195 63.301 63.100 0.010 0.000 0.785 332 P CB 0.588 32.295 31.700 0.011 0.000 0.923 333 N N -1.075 117.630 118.700 0.009 0.000 2.636 333 N HA 0.497 5.227 4.740 -0.018 0.000 0.261 333 N C -0.265 175.247 175.510 0.003 0.000 1.195 333 N CA 0.734 53.789 53.050 0.008 0.000 0.902 333 N CB 1.305 39.798 38.487 0.011 0.000 1.627 333 N HN 0.759 nan 8.380 nan 0.000 0.491 334 G N 0.082 108.882 108.800 -0.001 0.000 2.503 334 G HA2 -0.177 3.773 3.960 -0.018 0.000 0.235 334 G HA3 -0.177 3.773 3.960 -0.018 0.000 0.235 334 G C -1.262 173.632 174.900 -0.011 0.000 1.179 334 G CA -0.197 44.897 45.100 -0.011 0.000 0.944 334 G HN 0.954 nan 8.290 nan 0.000 0.580 335 V N 2.199 122.102 119.914 -0.020 0.000 2.498 335 V HA 0.471 4.580 4.120 -0.018 0.000 0.279 335 V C 1.374 177.460 176.094 -0.013 0.000 1.048 335 V CA 0.131 62.415 62.300 -0.026 0.000 0.967 335 V CB 1.518 33.318 31.823 -0.038 0.000 0.988 335 V HN 0.640 nan 8.190 nan 0.000 0.473 336 M N 3.142 122.739 119.600 -0.006 0.000 2.534 336 M HA 0.282 4.751 4.480 -0.018 0.000 0.263 336 M C 0.764 177.060 176.300 -0.008 0.000 1.152 336 M CA 0.813 56.111 55.300 -0.004 0.000 1.145 336 M CB -0.152 32.447 32.600 -0.000 0.000 1.333 336 M HN 0.679 nan 8.290 nan 0.000 0.477 337 R N -0.266 120.228 120.500 -0.010 0.000 2.633 337 R HA 0.370 4.699 4.340 -0.018 0.000 0.256 337 R C -1.802 174.488 176.300 -0.018 0.000 1.131 337 R CA -0.369 55.725 56.100 -0.011 0.000 0.994 337 R CB 1.689 31.985 30.300 -0.007 0.000 1.261 337 R HN -0.015 nan 8.270 nan 0.000 0.446 338 M N 1.915 121.502 119.600 -0.022 0.000 2.342 338 M HA 0.385 4.855 4.480 -0.018 0.000 0.332 338 M C -0.214 176.073 176.300 -0.022 0.000 1.166 338 M CA 0.154 55.437 55.300 -0.029 0.000 1.086 338 M CB 1.846 34.429 32.600 -0.029 0.000 1.541 338 M HN 0.498 nan 8.290 nan 0.000 0.462 339 S N 0.728 116.413 115.700 -0.025 0.000 2.565 339 S HA 0.239 4.698 4.470 -0.018 0.000 0.274 339 S C 0.222 174.808 174.600 -0.024 0.000 1.309 339 S CA -0.496 57.691 58.200 -0.022 0.000 1.043 339 S CB 0.353 63.537 63.200 -0.025 0.000 0.939 339 S HN 0.743 nan 8.310 nan 0.000 0.504 340 D N 2.631 123.019 120.400 -0.019 0.000 2.355 340 D HA 0.037 4.666 4.640 -0.018 0.000 0.206 340 D C 1.340 177.628 176.300 -0.019 0.000 1.010 340 D CA 0.223 54.212 54.000 -0.018 0.000 0.875 340 D CB -0.297 40.495 40.800 -0.013 0.000 0.966 340 D HN 0.674 nan 8.370 nan 0.000 0.512 341 E N 0.149 120.336 120.200 -0.021 0.000 2.150 341 E HA -0.032 4.308 4.350 -0.018 0.000 0.193 341 E C -0.126 176.455 176.600 -0.031 0.000 0.985 341 E CA 0.754 57.140 56.400 -0.024 0.000 0.814 341 E CB 0.377 30.062 29.700 -0.025 0.000 0.752 341 E HN 0.060 nan 8.360 nan 0.000 0.466 342 V N 1.850 121.741 119.914 -0.038 0.000 2.462 342 V HA 0.121 4.230 4.120 -0.018 0.000 0.257 342 V C -1.121 174.948 176.094 -0.042 0.000 0.944 342 V CA -0.452 61.822 62.300 -0.043 0.000 0.903 342 V CB 0.462 32.250 31.823 -0.059 0.000 1.128 342 V HN 0.254 nan 8.190 nan 0.000 0.486 343 E N 1.699 121.878 120.200 -0.036 0.000 2.240 343 E HA -0.199 4.140 4.350 -0.018 0.000 0.194 343 E C 1.088 177.661 176.600 -0.045 0.000 1.385 343 E CA 0.740 57.118 56.400 -0.036 0.000 0.686 343 E CB -1.283 28.396 29.700 -0.035 0.000 1.125 343 E HN 1.428 nan 8.360 nan 0.000 0.359 344 G N -1.105 107.667 108.800 -0.045 0.000 2.182 344 G HA2 -0.251 3.699 3.960 -0.018 0.000 0.248 344 G HA3 -0.251 3.699 3.960 -0.018 0.000 0.248 344 G C 0.137 174.993 174.900 -0.073 0.000 1.042 344 G CA -0.050 45.016 45.100 -0.056 0.000 0.775 344 G HN 0.495 nan 8.290 nan 0.000 0.501 345 V N 0.309 120.185 119.914 -0.063 0.000 2.513 345 V HA 0.533 4.642 4.120 -0.018 0.000 0.299 345 V C 0.987 177.042 176.094 -0.066 0.000 1.035 345 V CA -0.897 61.364 62.300 -0.065 0.000 0.889 345 V CB 2.042 33.836 31.823 -0.049 0.000 0.988 345 V HN 0.296 nan 8.190 nan 0.000 0.440 346 V N 4.024 123.872 119.914 -0.111 0.000 2.450 346 V HA 0.035 4.144 4.120 -0.018 0.000 0.281 346 V C 1.301 177.359 176.094 -0.060 0.000 1.019 346 V CA 0.501 62.694 62.300 -0.178 0.000 1.062 346 V CB 0.524 32.063 31.823 -0.473 0.000 0.979 346 V HN 1.073 nan 8.190 nan 0.000 0.477 347 E N 3.182 123.383 120.200 0.002 0.000 2.060 347 E HA -0.027 4.313 4.350 -0.018 0.000 0.189 347 E C 0.300 176.988 176.600 0.147 0.000 0.974 347 E CA 0.933 57.374 56.400 0.069 0.000 0.808 347 E CB 0.418 30.130 29.700 0.020 0.000 0.768 347 E HN 0.776 nan 8.360 nan 0.000 0.453 348 T N -0.109 114.505 114.554 0.100 0.000 2.909 348 T HA 0.467 4.806 4.350 -0.018 0.000 0.299 348 T C -1.009 173.752 174.700 0.102 0.000 1.073 348 T CA -0.566 61.599 62.100 0.107 0.000 0.999 348 T CB 1.811 70.696 68.868 0.028 0.000 1.098 348 T HN 0.232 nan 8.240 nan 0.000 0.477 349 S N 1.441 117.226 115.700 0.143 0.000 2.611 349 S HA 0.850 5.309 4.470 -0.018 0.000 0.268 349 S C -1.773 172.864 174.600 0.061 0.000 1.156 349 S CA -1.105 57.153 58.200 0.097 0.000 0.817 349 S CB 1.271 64.546 63.200 0.124 0.000 1.122 349 S HN 1.217 nan 8.310 nan 0.000 0.466 350 L N -0.405 120.837 121.223 0.032 0.000 2.518 350 L HA 0.752 5.082 4.340 -0.018 0.000 0.257 350 L C -1.551 175.325 176.870 0.010 0.000 0.980 350 L CA -0.764 54.086 54.840 0.017 0.000 0.837 350 L CB 2.109 44.176 42.059 0.014 0.000 1.410 350 L HN 0.965 nan 8.230 nan 0.000 0.410 351 N N 1.643 120.346 118.700 0.006 0.000 2.504 351 N HA 0.426 5.155 4.740 -0.018 0.000 0.280 351 N C -1.432 174.085 175.510 0.011 0.000 1.052 351 N CA -0.631 52.419 53.050 0.001 0.000 0.887 351 N CB 2.409 40.886 38.487 -0.018 0.000 1.323 351 N HN 0.586 nan 8.380 nan 0.000 0.509 352 V N 3.996 123.919 119.914 0.015 0.000 2.341 352 V HA 0.163 4.272 4.120 -0.018 0.000 0.248 352 V C 1.426 177.531 176.094 0.018 0.000 1.107 352 V CA 0.344 62.655 62.300 0.018 0.000 1.069 352 V CB 0.348 32.180 31.823 0.015 0.000 1.177 352 V HN 0.931 nan 8.190 nan 0.000 0.492 353 G N 4.071 112.881 108.800 0.016 0.000 2.545 353 G HA2 0.170 4.120 3.960 -0.018 0.000 0.212 353 G HA3 0.170 4.120 3.960 -0.018 0.000 0.212 353 G C 0.381 175.294 174.900 0.022 0.000 1.144 353 G CA 0.320 45.431 45.100 0.017 0.000 0.813 353 G HN 0.515 nan 8.290 nan 0.000 0.531 354 V N 1.046 120.970 119.914 0.017 0.000 2.623 354 V HA 0.548 4.657 4.120 -0.018 0.000 0.304 354 V C -0.990 175.103 176.094 -0.001 0.000 1.054 354 V CA -0.689 61.618 62.300 0.013 0.000 0.882 354 V CB 1.975 33.806 31.823 0.013 0.000 1.002 354 V HN 0.124 nan 8.190 nan 0.000 0.424 355 I N 3.891 124.453 120.570 -0.013 0.000 2.498 355 I HA 0.709 4.868 4.170 -0.018 0.000 0.290 355 I C -0.387 175.708 176.117 -0.037 0.000 1.032 355 I CA -0.383 60.886 61.300 -0.052 0.000 1.073 355 I CB 2.641 40.538 38.000 -0.172 0.000 1.251 355 I HN 0.782 nan 8.210 nan 0.000 0.426 356 T N 0.575 115.105 114.554 -0.040 0.000 3.011 356 T HA 0.472 4.811 4.350 -0.018 0.000 0.303 356 T C -0.465 174.215 174.700 -0.034 0.000 0.997 356 T CA -0.637 61.447 62.100 -0.027 0.000 1.007 356 T CB 1.473 70.333 68.868 -0.013 0.000 1.017 356 T HN 0.396 nan 8.240 nan 0.000 0.443 357 T N 3.593 118.142 114.554 -0.010 0.000 2.922 357 T HA 0.695 5.035 4.350 -0.018 0.000 0.285 357 T C 0.019 174.721 174.700 0.004 0.000 1.005 357 T CA -0.671 61.431 62.100 0.004 0.000 1.061 357 T CB 1.164 70.094 68.868 0.104 0.000 1.007 357 T HN 0.926 nan 8.240 nan 0.000 0.502 358 E N 0.058 120.243 120.200 -0.024 0.000 2.421 358 E HA 0.423 4.762 4.350 -0.018 0.000 0.265 358 E C -1.095 175.472 176.600 -0.056 0.000 0.990 358 E CA -1.109 55.278 56.400 -0.021 0.000 0.874 358 E CB 0.913 30.599 29.700 -0.024 0.000 1.646 358 E HN 0.443 nan 8.360 nan 0.000 0.451 359 E N 0.720 120.890 120.200 -0.050 0.000 2.265 359 E HA 0.016 4.356 4.350 -0.018 0.000 0.272 359 E C -0.463 176.076 176.600 -0.101 0.000 1.067 359 E CA 0.347 56.701 56.400 -0.077 0.000 0.900 359 E CB -0.082 29.587 29.700 -0.051 0.000 1.017 359 E HN 0.615 nan 8.360 nan 0.000 0.431 360 N N 2.927 121.532 118.700 -0.158 0.000 2.984 360 N HA -0.180 4.549 4.740 -0.018 0.000 0.227 360 N C -0.635 174.792 175.510 -0.140 0.000 0.903 360 N CA 0.986 53.945 53.050 -0.152 0.000 0.995 360 N CB -0.654 37.775 38.487 -0.097 0.000 1.065 360 N HN 0.496 nan 8.380 nan 0.000 0.585 361 K N 0.974 121.288 120.400 -0.142 0.000 2.581 361 K HA 0.470 4.779 4.320 -0.018 0.000 0.249 361 K C -1.300 175.236 176.600 -0.106 0.000 0.966 361 K CA -0.395 55.834 56.287 -0.096 0.000 0.811 361 K CB 2.107 34.570 32.500 -0.062 0.000 1.223 361 K HN -0.106 nan 8.250 nan 0.000 0.438 362 V N 2.304 122.168 119.914 -0.084 0.000 2.459 362 V HA 0.489 4.599 4.120 -0.018 0.000 0.295 362 V C -0.207 175.913 176.094 0.042 0.000 1.029 362 V CA -0.706 61.523 62.300 -0.119 0.000 0.874 362 V CB 1.570 33.148 31.823 -0.409 0.000 0.985 362 V HN 0.835 nan 8.190 nan 0.000 0.438 363 T N 4.071 118.630 114.554 0.008 0.000 2.881 363 T HA 0.632 4.971 4.350 -0.018 0.000 0.291 363 T C -1.117 173.614 174.700 0.053 0.000 0.990 363 T CA -0.363 61.768 62.100 0.051 0.000 0.976 363 T CB 1.325 70.195 68.868 0.003 0.000 0.970 363 T HN 0.384 nan 8.240 nan 0.000 0.438 364 V N 6.381 126.360 119.914 0.109 0.000 2.357 364 V HA 0.574 4.683 4.120 -0.018 0.000 0.284 364 V C -0.624 175.497 176.094 0.046 0.000 1.018 364 V CA -0.791 61.566 62.300 0.096 0.000 0.841 364 V CB 1.003 32.946 31.823 0.200 0.000 0.991 364 V HN 0.747 nan 8.190 nan 0.000 0.437 365 L N 5.770 127.008 121.223 0.025 0.000 2.329 365 L HA 0.856 5.185 4.340 -0.018 0.000 0.279 365 L C -0.057 176.829 176.870 0.027 0.000 1.014 365 L CA 0.121 54.973 54.840 0.019 0.000 0.814 365 L CB 1.614 43.681 42.059 0.013 0.000 1.257 365 L HN 1.005 nan 8.230 nan 0.000 0.424 366 C N 2.375 121.698 119.300 0.037 0.000 3.318 366 C HA 0.873 5.322 4.460 -0.018 0.000 0.322 366 C C -1.311 173.711 174.990 0.054 0.000 1.398 366 C CA -1.199 57.844 59.018 0.042 0.000 1.339 366 C CB 1.383 29.152 27.740 0.049 0.000 1.668 366 C HN 0.787 nan 8.230 nan 0.000 0.462 367 L N 1.889 123.133 121.223 0.035 0.000 2.491 367 L HA 0.730 5.060 4.340 -0.018 0.000 0.267 367 L C -0.924 175.942 176.870 -0.007 0.000 0.971 367 L CA -0.527 54.325 54.840 0.022 0.000 0.857 367 L CB 1.058 43.125 42.059 0.013 0.000 1.226 367 L HN 0.790 nan 8.230 nan 0.000 0.408 368 I N 4.781 125.332 120.570 -0.031 0.000 2.395 368 I HA 0.452 4.612 4.170 -0.018 0.000 0.289 368 I C 0.246 176.288 176.117 -0.125 0.000 1.023 368 I CA -0.350 60.910 61.300 -0.066 0.000 1.350 368 I CB 0.885 38.826 38.000 -0.099 0.000 1.409 368 I HN 0.569 nan 8.210 nan 0.000 0.507 369 R N 3.675 124.112 120.500 -0.104 0.000 2.778 369 R HA 0.789 5.118 4.340 -0.018 0.000 0.277 369 R C -0.899 175.301 176.300 -0.167 0.000 0.977 369 R CA -0.745 55.230 56.100 -0.208 0.000 0.950 369 R CB 2.233 32.356 30.300 -0.295 0.000 1.165 369 R HN 0.652 nan 8.270 nan 0.000 0.474 370 S N 0.884 116.441 115.700 -0.239 0.000 2.565 370 S HA 0.269 4.729 4.470 -0.018 0.000 0.274 370 S C -0.019 174.512 174.600 -0.114 0.000 1.144 370 S CA -0.704 57.429 58.200 -0.112 0.000 0.849 370 S CB 1.060 64.214 63.200 -0.078 0.000 1.103 370 S HN 0.590 nan 8.310 nan 0.000 0.455 371 L N 2.170 123.374 121.223 -0.031 0.000 2.130 371 L HA 0.386 4.715 4.340 -0.018 0.000 0.200 371 L C 0.495 177.360 176.870 -0.009 0.000 1.075 371 L CA 0.355 55.185 54.840 -0.018 0.000 0.768 371 L CB -0.162 41.895 42.059 -0.005 0.000 0.933 371 L HN 0.528 nan 8.230 nan 0.000 0.451 372 I N 1.696 122.260 120.570 -0.010 0.000 2.379 372 I HA -0.023 4.136 4.170 -0.018 0.000 0.290 372 I C 0.638 176.734 176.117 -0.036 0.000 1.063 372 I CA 0.258 61.551 61.300 -0.011 0.000 1.351 372 I CB 0.759 38.755 38.000 -0.008 0.000 1.410 372 I HN 0.175 nan 8.210 nan 0.000 0.505 373 D N 3.113 123.491 120.400 -0.037 0.000 2.264 373 D HA -0.139 4.490 4.640 -0.018 0.000 0.208 373 D C 1.990 178.247 176.300 -0.072 0.000 0.966 373 D CA 0.941 54.900 54.000 -0.070 0.000 0.864 373 D CB 0.296 41.059 40.800 -0.062 0.000 0.933 373 D HN 0.560 nan 8.370 nan 0.000 0.499 374 S N 0.094 115.766 115.700 -0.047 0.000 2.368 374 S HA -0.096 4.363 4.470 -0.018 0.000 0.225 374 S C 2.108 176.676 174.600 -0.053 0.000 1.030 374 S CA 1.681 59.854 58.200 -0.045 0.000 0.999 374 S CB -0.388 62.797 63.200 -0.026 0.000 0.844 374 S HN 0.309 nan 8.310 nan 0.000 0.459 375 G N 0.742 109.513 108.800 -0.048 0.000 2.443 375 G HA2 -0.119 3.830 3.960 -0.018 0.000 0.219 375 G HA3 -0.119 3.830 3.960 -0.018 0.000 0.219 375 G C 1.588 176.444 174.900 -0.073 0.000 1.131 375 G CA 0.317 45.388 45.100 -0.048 0.000 0.775 375 G HN 0.486 nan 8.290 nan 0.000 0.547 376 R N 0.199 120.638 120.500 -0.101 0.000 2.090 376 R HA -0.003 4.326 4.340 -0.018 0.000 0.228 376 R C 2.744 178.935 176.300 -0.182 0.000 1.110 376 R CA 1.271 57.282 56.100 -0.148 0.000 0.973 376 R CB -0.143 30.046 30.300 -0.185 0.000 0.869 376 R HN 0.336 nan 8.270 nan 0.000 0.440 377 S N 0.635 116.239 115.700 -0.159 0.000 2.355 377 S HA -0.185 4.275 4.470 -0.018 0.000 0.222 377 S C 1.737 176.265 174.600 -0.121 0.000 1.031 377 S CA 0.954 59.057 58.200 -0.161 0.000 0.993 377 S CB -0.230 62.901 63.200 -0.114 0.000 0.859 377 S HN 0.364 nan 8.310 nan 0.000 0.453 378 Q N 1.119 120.869 119.800 -0.083 0.000 2.047 378 Q HA -0.188 4.141 4.340 -0.018 0.000 0.211 378 Q C 2.184 178.151 176.000 -0.055 0.000 1.005 378 Q CA 2.103 57.873 55.803 -0.055 0.000 0.866 378 Q CB -0.600 28.113 28.738 -0.041 0.000 0.938 378 Q HN 0.431 nan 8.270 nan 0.000 0.414 379 V N 1.226 121.099 119.914 -0.068 0.000 2.407 379 V HA -0.247 3.863 4.120 -0.018 0.000 0.248 379 V C 2.216 178.274 176.094 -0.059 0.000 1.055 379 V CA 2.209 64.477 62.300 -0.054 0.000 1.049 379 V CB -0.660 31.130 31.823 -0.055 0.000 0.662 379 V HN 0.399 nan 8.190 nan 0.000 0.455 380 E N 0.603 120.709 120.200 -0.156 0.000 2.085 380 E HA -0.166 4.173 4.350 -0.018 0.000 0.194 380 E C 2.368 178.981 176.600 0.022 0.000 0.994 380 E CA 1.299 57.569 56.400 -0.217 0.000 0.801 380 E CB -0.542 28.765 29.700 -0.656 0.000 0.743 380 E HN 0.649 nan 8.360 nan 0.000 0.453 381 G N 0.953 109.743 108.800 -0.016 0.000 2.422 381 G HA2 -0.257 3.693 3.960 -0.018 0.000 0.218 381 G HA3 -0.257 3.693 3.960 -0.018 0.000 0.218 381 G C 1.553 176.477 174.900 0.039 0.000 1.146 381 G CA 0.683 45.798 45.100 0.024 0.000 0.769 381 G HN 0.088 nan 8.290 nan 0.000 0.547 382 M N -0.140 119.476 119.600 0.027 0.000 2.132 382 M HA 0.099 4.568 4.480 -0.018 0.000 0.263 382 M C 2.565 178.895 176.300 0.051 0.000 1.065 382 M CA 0.918 56.236 55.300 0.030 0.000 1.122 382 M CB -0.370 32.241 32.600 0.018 0.000 1.365 382 M HN 0.144 nan 8.290 nan 0.000 0.411 383 L N -0.136 121.138 121.223 0.084 0.000 2.042 383 L HA -0.267 4.063 4.340 -0.018 0.000 0.210 383 L C 2.678 179.598 176.870 0.084 0.000 1.076 383 L CA 1.579 56.484 54.840 0.107 0.000 0.749 383 L CB -0.740 41.441 42.059 0.204 0.000 0.893 383 L HN 0.468 nan 8.230 nan 0.000 0.432 384 Q N -0.349 119.517 119.800 0.110 0.000 2.079 384 Q HA -0.179 4.150 4.340 -0.018 0.000 0.200 384 Q C 2.286 178.303 176.000 0.029 0.000 0.974 384 Q CA 1.837 57.678 55.803 0.064 0.000 0.840 384 Q CB 0.135 28.933 28.738 0.101 0.000 0.898 384 Q HN 0.428 nan 8.270 nan 0.000 0.430 385 S N 0.027 115.747 115.700 0.034 0.000 2.359 385 S HA -0.169 4.291 4.470 -0.018 0.000 0.223 385 S C 2.008 176.620 174.600 0.019 0.000 1.039 385 S CA 1.543 59.755 58.200 0.021 0.000 1.042 385 S CB -0.425 62.787 63.200 0.020 0.000 0.915 385 S HN 0.268 nan 8.310 nan 0.000 0.439 386 V N 2.324 122.253 119.914 0.026 0.000 2.220 386 V HA -0.246 3.863 4.120 -0.018 0.000 0.246 386 V C 2.715 178.825 176.094 0.026 0.000 1.049 386 V CA 1.789 64.109 62.300 0.033 0.000 1.003 386 V CB -1.523 30.326 31.823 0.043 0.000 0.634 386 V HN 0.554 nan 8.190 nan 0.000 0.444 387 A N -0.403 122.417 122.820 -0.000 0.000 1.896 387 A HA -0.393 3.916 4.320 -0.018 0.000 0.220 387 A C 2.159 179.707 177.584 -0.060 0.000 1.206 387 A CA 2.740 54.738 52.037 -0.066 0.000 0.647 387 A CB -0.781 18.154 19.000 -0.108 0.000 0.828 387 A HN 0.649 nan 8.150 nan 0.000 0.455 388 E N -0.455 119.726 120.200 -0.032 0.000 2.013 388 E HA -0.179 4.161 4.350 -0.018 0.000 0.202 388 E C 1.888 178.486 176.600 -0.002 0.000 1.018 388 E CA 1.541 57.928 56.400 -0.021 0.000 0.834 388 E CB -0.344 29.351 29.700 -0.008 0.000 0.770 388 E HN 0.575 nan 8.360 nan 0.000 0.459 389 L N -0.213 121.017 121.223 0.013 0.000 2.270 389 L HA -0.240 4.089 4.340 -0.018 0.000 0.217 389 L C 2.022 178.920 176.870 0.046 0.000 1.107 389 L CA 1.003 55.859 54.840 0.026 0.000 0.772 389 L CB -0.306 41.769 42.059 0.028 0.000 0.902 389 L HN 0.230 nan 8.230 nan 0.000 0.439 390 A N -1.154 121.703 122.820 0.061 0.000 2.303 390 A HA 0.377 4.686 4.320 -0.018 0.000 0.217 390 A C 1.659 179.313 177.584 0.115 0.000 1.205 390 A CA 0.579 52.695 52.037 0.132 0.000 0.875 390 A CB 0.089 19.236 19.000 0.245 0.000 0.910 390 A HN 0.436 nan 8.150 nan 0.000 0.501 391 G N -1.218 107.599 108.800 0.029 0.000 2.198 391 G HA2 0.100 4.049 3.960 -0.018 0.000 0.260 391 G HA3 0.100 4.049 3.960 -0.018 0.000 0.260 391 G C 0.362 175.214 174.900 -0.079 0.000 1.025 391 G CA 0.619 45.717 45.100 -0.003 0.000 0.769 391 G HN 1.540 nan 8.290 nan 0.000 0.507 392 A N -1.153 121.545 122.820 -0.204 0.000 2.309 392 A HA 0.908 5.217 4.320 -0.018 0.000 0.317 392 A C 0.134 177.514 177.584 -0.340 0.000 1.134 392 A CA -0.131 51.622 52.037 -0.474 0.000 0.866 392 A CB 1.208 19.522 19.000 -1.143 0.000 1.329 392 A HN 0.600 nan 8.150 nan 0.000 0.477 393 Q N 0.041 119.622 119.800 -0.365 0.000 2.337 393 Q HA 0.645 4.974 4.340 -0.018 0.000 0.266 393 Q C -1.401 174.428 176.000 -0.285 0.000 1.023 393 Q CA -0.559 55.089 55.803 -0.259 0.000 0.829 393 Q CB 1.331 29.950 28.738 -0.199 0.000 1.306 393 Q HN 0.715 nan 8.270 nan 0.000 0.449 394 I N -0.220 120.179 120.570 -0.285 0.000 2.509 394 I HA 0.595 4.754 4.170 -0.018 0.000 0.293 394 I C -0.954 174.881 176.117 -0.469 0.000 1.020 394 I CA -0.802 60.260 61.300 -0.398 0.000 1.088 394 I CB 2.125 39.818 38.000 -0.512 0.000 1.267 394 I HN 0.483 nan 8.210 nan 0.000 0.430 395 E N 4.744 124.650 120.200 -0.490 0.000 2.238 395 E HA 0.578 4.917 4.350 -0.018 0.000 0.267 395 E C -1.629 174.666 176.600 -0.509 0.000 0.887 395 E CA -0.604 55.561 56.400 -0.392 0.000 0.769 395 E CB 2.668 32.255 29.700 -0.189 0.000 1.187 395 E HN 0.469 nan 8.360 nan 0.000 0.416 396 F N 1.096 121.026 119.950 -0.033 0.000 2.507 396 F HA 0.564 5.080 4.527 -0.017 0.000 0.327 396 F C 0.586 176.370 175.800 -0.026 0.000 1.068 396 F CA -0.324 57.657 58.000 -0.032 0.000 0.965 396 F CB 1.950 40.926 39.000 -0.039 0.000 1.192 396 F HN 0.539 nan 8.300 nan 0.000 0.476 397 S N -0.636 115.182 115.700 0.196 0.000 2.656 397 S HA 0.549 5.009 4.470 -0.018 0.000 0.265 397 S C -0.104 174.553 174.600 0.094 0.000 1.132 397 S CA -0.613 57.648 58.200 0.102 0.000 0.819 397 S CB 0.842 64.081 63.200 0.064 0.000 1.119 397 S HN 1.633 nan 8.310 nan 0.000 0.476 398 G N -0.033 108.815 108.800 0.080 0.000 2.305 398 G HA2 0.184 4.133 3.960 -0.018 0.000 0.287 398 G HA3 0.184 4.133 3.960 -0.018 0.000 0.287 398 G C 0.376 175.373 174.900 0.161 0.000 1.036 398 G CA 0.301 45.470 45.100 0.115 0.000 0.887 398 G HN 1.832 nan 8.290 nan 0.000 0.505 399 A N 0.065 122.928 122.820 0.072 0.000 2.362 399 A HA 0.758 5.067 4.320 -0.018 0.000 0.276 399 A C -0.079 177.533 177.584 0.047 0.000 1.153 399 A CA 0.144 52.163 52.037 -0.029 0.000 0.813 399 A CB 0.301 19.254 19.000 -0.077 0.000 1.081 399 A HN 1.681 nan 8.150 nan 0.000 0.507 400 Y N 1.183 121.435 120.300 -0.081 0.000 2.470 400 Y HA 0.722 5.261 4.550 -0.018 0.000 0.341 400 Y C -2.937 172.914 175.900 -0.081 0.000 1.021 400 Y CA -3.229 54.819 58.100 -0.087 0.000 1.025 400 Y CB 1.079 39.494 38.460 -0.075 0.000 1.266 400 Y HN 0.453 nan 8.280 nan 0.000 0.448 401 P HA 0.242 nan 4.420 nan 0.000 0.272 401 P C 0.031 177.352 177.300 0.035 0.000 1.223 401 P CA 0.254 63.345 63.100 -0.014 0.000 0.784 401 P CB 1.334 33.040 31.700 0.010 0.000 0.923 402 G N 0.354 109.163 108.800 0.015 0.000 2.552 402 G HA2 0.426 4.375 3.960 -0.018 0.000 0.318 402 G HA3 0.426 4.375 3.960 -0.018 0.000 0.318 402 G C -1.888 173.129 174.900 0.194 0.000 1.240 402 G CA -0.464 44.680 45.100 0.072 0.000 1.002 402 G HN 0.550 nan 8.290 nan 0.000 0.493 403 W N 1.947 123.242 121.300 -0.009 0.000 2.453 403 W HA 0.480 5.129 4.660 -0.018 0.000 0.310 403 W C 0.184 176.714 176.519 0.018 0.000 1.000 403 W CA -2.070 55.286 57.345 0.017 0.000 1.367 403 W CB 0.587 30.060 29.460 0.021 0.000 1.269 403 W HN 0.513 nan 8.180 nan 0.000 0.418 404 K N 7.239 127.742 120.400 0.171 0.000 2.379 404 K HA 0.349 4.659 4.320 -0.018 0.000 0.284 404 K C -2.200 174.329 176.600 -0.118 0.000 1.044 404 K CA -1.052 55.236 56.287 0.003 0.000 0.974 404 K CB 0.937 33.465 32.500 0.046 0.000 0.962 404 K HN 0.207 nan 8.250 nan 0.000 0.474 405 P HA 0.060 nan 4.420 nan 0.000 0.281 405 P C -1.245 175.999 177.300 -0.094 0.000 1.286 405 P CA -0.136 62.818 63.100 -0.243 0.000 0.772 405 P CB 0.900 32.448 31.700 -0.254 0.000 0.862 406 D N 3.101 123.476 120.400 -0.043 0.000 2.359 406 D HA 0.376 5.006 4.640 -0.018 0.000 0.230 406 D C -0.208 176.088 176.300 -0.007 0.000 1.118 406 D CA -0.537 53.464 54.000 0.002 0.000 0.844 406 D CB 0.658 41.487 40.800 0.048 0.000 1.059 406 D HN 0.333 nan 8.370 nan 0.000 0.493 407 A N 4.113 126.926 122.820 -0.012 0.000 2.450 407 A HA 0.285 4.594 4.320 -0.018 0.000 0.255 407 A C 0.639 178.225 177.584 0.004 0.000 1.096 407 A CA -0.236 51.794 52.037 -0.012 0.000 0.778 407 A CB 0.073 19.064 19.000 -0.014 0.000 1.031 407 A HN 0.754 nan 8.150 nan 0.000 0.494 408 D N 0.792 121.196 120.400 0.006 0.000 2.702 408 D HA -0.158 4.472 4.640 -0.018 0.000 0.233 408 D C 0.676 176.993 176.300 0.028 0.000 1.164 408 D CA 1.319 55.330 54.000 0.018 0.000 0.638 408 D CB -1.240 39.570 40.800 0.016 0.000 1.041 408 D HN 0.947 nan 8.370 nan 0.000 0.422 409 S N -1.204 114.517 115.700 0.035 0.000 2.560 409 S HA 0.005 4.464 4.470 -0.018 0.000 0.276 409 S C 1.577 176.209 174.600 0.054 0.000 1.350 409 S CA 0.180 58.412 58.200 0.052 0.000 1.024 409 S CB 1.050 64.294 63.200 0.074 0.000 0.864 409 S HN 0.314 nan 8.310 nan 0.000 0.536 410 E N 0.464 120.698 120.200 0.056 0.000 2.068 410 E HA -0.212 4.127 4.350 -0.018 0.000 0.207 410 E C 1.734 178.371 176.600 0.063 0.000 1.032 410 E CA 1.606 58.038 56.400 0.054 0.000 0.839 410 E CB -0.225 29.507 29.700 0.053 0.000 0.758 410 E HN 0.644 nan 8.360 nan 0.000 0.457 411 I N 0.425 121.042 120.570 0.078 0.000 2.333 411 I HA -0.149 4.010 4.170 -0.018 0.000 0.246 411 I C 2.247 178.431 176.117 0.112 0.000 1.106 411 I CA 0.886 62.243 61.300 0.096 0.000 1.411 411 I CB -0.258 37.804 38.000 0.103 0.000 1.082 411 I HN 0.193 nan 8.210 nan 0.000 0.420 412 M N 1.308 120.959 119.600 0.084 0.000 2.108 412 M HA -0.143 4.326 4.480 -0.018 0.000 0.261 412 M C 2.263 178.617 176.300 0.090 0.000 1.066 412 M CA 2.241 57.576 55.300 0.057 0.000 1.107 412 M CB -0.979 31.633 32.600 0.020 0.000 1.356 412 M HN 0.247 nan 8.290 nan 0.000 0.406 413 A N 0.345 123.209 122.820 0.072 0.000 1.858 413 A HA -0.142 4.167 4.320 -0.018 0.000 0.216 413 A C 2.096 179.727 177.584 0.078 0.000 1.190 413 A CA 1.802 53.877 52.037 0.064 0.000 0.617 413 A CB -0.942 18.086 19.000 0.045 0.000 0.827 413 A HN 0.501 nan 8.150 nan 0.000 0.443 414 I N -1.368 119.250 120.570 0.079 0.000 2.052 414 I HA -0.241 3.918 4.170 -0.018 0.000 0.235 414 I C 2.353 178.522 176.117 0.085 0.000 1.046 414 I CA 1.745 63.083 61.300 0.063 0.000 1.308 414 I CB -1.604 36.426 38.000 0.051 0.000 1.031 414 I HN 0.447 nan 8.210 nan 0.000 0.395 415 F N 1.743 121.672 119.950 -0.035 0.000 2.085 415 F HA -0.319 4.197 4.527 -0.018 0.000 0.299 415 F C 2.892 178.685 175.800 -0.011 0.000 1.096 415 F CA 2.324 60.290 58.000 -0.057 0.000 1.227 415 F CB -0.485 38.452 39.000 -0.106 0.000 0.983 415 F HN -0.019 nan 8.300 nan 0.000 0.482 416 R N -0.107 120.575 120.500 0.304 0.000 2.091 416 R HA -0.178 4.151 4.340 -0.018 0.000 0.238 416 R C 1.746 178.116 176.300 0.116 0.000 1.136 416 R CA 2.160 58.379 56.100 0.198 0.000 0.959 416 R CB -0.430 29.941 30.300 0.118 0.000 0.856 416 R HN 0.265 nan 8.270 nan 0.000 0.437 417 D N -0.729 119.715 120.400 0.072 0.000 2.305 417 D HA -0.091 4.538 4.640 -0.018 0.000 0.206 417 D C 1.564 177.864 176.300 -0.001 0.000 0.974 417 D CA 0.491 54.514 54.000 0.038 0.000 0.871 417 D CB 0.118 40.933 40.800 0.024 0.000 0.947 417 D HN 0.158 nan 8.370 nan 0.000 0.516 418 M N -0.652 118.925 119.600 -0.038 0.000 2.349 418 M HA -0.099 4.371 4.480 -0.018 0.000 0.266 418 M C 1.438 177.662 176.300 -0.127 0.000 1.076 418 M CA 1.174 56.408 55.300 -0.109 0.000 1.126 418 M CB -0.535 31.971 32.600 -0.157 0.000 1.392 418 M HN 0.109 nan 8.290 nan 0.000 0.440 419 Y N 1.164 121.323 120.300 -0.234 0.000 2.337 419 Y HA -0.096 4.443 4.550 -0.018 0.000 0.293 419 Y C 2.269 178.160 175.900 -0.014 0.000 1.123 419 Y CA 1.889 59.914 58.100 -0.124 0.000 1.201 419 Y CB 0.020 38.375 38.460 -0.174 0.000 1.011 419 Y HN 0.439 nan 8.280 nan 0.000 0.545 420 E N -0.572 119.737 120.200 0.181 0.000 2.274 420 E HA -0.080 4.259 4.350 -0.018 0.000 0.194 420 E C 2.104 178.684 176.600 -0.034 0.000 0.996 420 E CA 0.894 57.353 56.400 0.098 0.000 0.840 420 E CB -0.304 29.453 29.700 0.096 0.000 0.772 420 E HN 0.572 nan 8.360 nan 0.000 0.491 421 G N 0.394 109.142 108.800 -0.087 0.000 2.623 421 G HA2 -0.048 3.901 3.960 -0.018 0.000 0.214 421 G HA3 -0.048 3.901 3.960 -0.018 0.000 0.214 421 G C 1.336 176.080 174.900 -0.260 0.000 1.138 421 G CA 0.069 45.083 45.100 -0.143 0.000 0.794 421 G HN 0.199 nan 8.290 nan 0.000 0.535 422 I N -1.048 119.271 120.570 -0.417 0.000 3.708 422 I HA 0.307 4.466 4.170 -0.018 0.000 0.302 422 I C -0.193 175.230 176.117 -1.157 0.000 1.255 422 I CA -0.009 60.808 61.300 -0.805 0.000 1.362 422 I CB -0.391 36.962 38.000 -1.078 0.000 1.100 422 I HN 0.015 nan 8.210 nan 0.000 0.434 423 Y N -0.239 119.830 120.300 -0.385 0.000 2.512 423 Y HA 0.563 5.102 4.550 -0.017 0.000 0.348 423 Y C 1.390 177.066 175.900 -0.373 0.000 0.990 423 Y CA -1.008 56.812 58.100 -0.466 0.000 1.033 423 Y CB 1.193 39.190 38.460 -0.773 0.000 1.259 423 Y HN -0.117 nan 8.280 nan 0.000 0.461 424 G N 0.066 108.761 108.800 -0.174 0.000 2.740 424 G HA2 0.089 4.038 3.960 -0.018 0.000 0.208 424 G HA3 0.089 4.038 3.960 -0.018 0.000 0.208 424 G C -0.080 174.854 174.900 0.057 0.000 1.148 424 G CA 1.041 46.117 45.100 -0.040 0.000 0.795 424 G HN 0.857 nan 8.290 nan 0.000 0.526 425 H N -3.587 115.584 119.070 0.169 0.000 2.984 425 H HA 0.715 5.261 4.556 -0.017 0.000 0.277 425 H C -0.865 174.608 175.328 0.243 0.000 1.502 425 H CA -1.242 54.904 56.048 0.164 0.000 1.195 425 H CB 0.900 30.746 29.762 0.139 0.000 1.866 425 H HN -0.118 nan 8.280 nan 0.000 0.594 426 K N 1.031 121.680 120.400 0.414 0.000 2.118 426 K HA 0.383 4.693 4.320 -0.018 0.000 0.254 426 K C -2.425 174.234 176.600 0.099 0.000 0.961 426 K CA -2.072 54.360 56.287 0.241 0.000 0.876 426 K CB 1.172 33.738 32.500 0.110 0.000 1.077 426 K HN 0.486 nan 8.250 nan 0.000 0.440 427 P HA -0.019 nan 4.420 nan 0.000 0.275 427 P C -1.098 176.084 177.300 -0.198 0.000 1.266 427 P CA -0.234 62.560 63.100 -0.511 0.000 0.793 427 P CB 0.365 31.587 31.700 -0.797 0.000 1.074 428 N N 0.588 119.188 118.700 -0.166 0.000 3.034 428 N HA 0.160 4.889 4.740 -0.018 0.000 0.265 428 N C -0.132 175.302 175.510 -0.126 0.000 1.166 428 N CA -0.419 52.563 53.050 -0.112 0.000 1.081 428 N CB -0.528 37.908 38.487 -0.085 0.000 1.378 428 N HN 0.261 nan 8.380 nan 0.000 0.520 429 I N 2.694 123.190 120.570 -0.124 0.000 2.752 429 I HA -0.001 4.158 4.170 -0.018 0.000 0.287 429 I C 0.590 176.661 176.117 -0.076 0.000 1.188 429 I CA 0.631 61.852 61.300 -0.132 0.000 1.427 429 I CB 0.686 38.617 38.000 -0.115 0.000 1.365 429 I HN 0.404 nan 8.210 nan 0.000 0.585 430 M N 5.015 124.595 119.600 -0.033 0.000 2.716 430 M HA 0.576 5.045 4.480 -0.018 0.000 0.278 430 M C -1.453 174.900 176.300 0.088 0.000 1.281 430 M CA -0.889 54.452 55.300 0.069 0.000 0.814 430 M CB 2.768 35.484 32.600 0.193 0.000 1.719 430 M HN 0.126 nan 8.290 nan 0.000 0.457 431 V N 2.462 122.405 119.914 0.049 0.000 2.532 431 V HA 0.383 4.493 4.120 -0.018 0.000 0.294 431 V C -1.048 175.039 176.094 -0.011 0.000 1.036 431 V CA -0.752 61.522 62.300 -0.042 0.000 0.876 431 V CB 1.667 33.435 31.823 -0.090 0.000 1.012 431 V HN 0.650 nan 8.190 nan 0.000 0.432 432 I N 1.244 121.757 120.570 -0.095 0.000 2.440 432 I HA 0.481 4.641 4.170 -0.018 0.000 0.294 432 I C 0.325 176.468 176.117 0.043 0.000 0.995 432 I CA -0.476 60.800 61.300 -0.040 0.000 1.306 432 I CB 0.217 38.120 38.000 -0.161 0.000 1.407 432 I HN 0.519 nan 8.210 nan 0.000 0.501 433 H N 4.521 123.601 119.070 0.017 0.000 2.768 433 H HA 0.771 5.317 4.556 -0.018 0.000 0.219 433 H C -0.369 175.002 175.328 0.072 0.000 1.898 433 H CA 0.286 56.355 56.048 0.036 0.000 1.313 433 H CB -0.377 29.419 29.762 0.057 0.000 1.701 433 H HN 0.886 nan 8.280 nan 0.000 0.534 434 A N 0.469 123.289 122.820 -0.000 0.000 2.581 434 A HA 0.639 4.948 4.320 -0.018 0.000 0.290 434 A C -0.269 177.338 177.584 0.038 0.000 1.119 434 A CA -0.387 51.678 52.037 0.048 0.000 0.670 434 A CB 0.530 19.579 19.000 0.081 0.000 1.280 434 A HN 0.506 nan 8.150 nan 0.000 0.425 435 G N -0.100 108.735 108.800 0.058 0.000 2.338 435 G HA2 0.585 4.534 3.960 -0.018 0.000 0.298 435 G HA3 0.585 4.534 3.960 -0.018 0.000 0.298 435 G C -0.729 174.129 174.900 -0.069 0.000 1.140 435 G CA -0.279 44.837 45.100 0.026 0.000 0.860 435 G HN 0.696 nan 8.290 nan 0.000 0.470 436 L N 1.238 122.429 121.223 -0.055 0.000 2.388 436 L HA 0.397 4.726 4.340 -0.018 0.000 0.264 436 L C 1.338 178.099 176.870 -0.182 0.000 0.998 436 L CA -0.849 53.935 54.840 -0.093 0.000 0.817 436 L CB 2.645 44.685 42.059 -0.033 0.000 1.338 436 L HN 0.743 nan 8.230 nan 0.000 0.414 437 E N 0.929 120.978 120.200 -0.252 0.000 2.086 437 E HA -0.276 4.063 4.350 -0.018 0.000 0.200 437 E C 1.843 177.916 176.600 -0.879 0.000 1.012 437 E CA 2.635 58.760 56.400 -0.459 0.000 0.812 437 E CB 0.056 29.542 29.700 -0.356 0.000 0.743 437 E HN 0.905 nan 8.360 nan 0.000 0.453 438 C N -0.450 118.436 119.300 -0.691 0.000 2.413 438 C HA 0.101 4.550 4.460 -0.018 0.000 0.292 438 C C 2.402 177.016 174.990 -0.626 0.000 1.435 438 C CA 0.137 58.703 59.018 -0.753 0.000 1.791 438 C CB -1.666 25.824 27.740 -0.418 0.000 1.784 438 C HN 0.496 nan 8.230 nan 0.000 0.548 439 G N 1.642 110.213 108.800 -0.381 0.000 2.464 439 G HA2 -0.071 3.879 3.960 -0.018 0.000 0.214 439 G HA3 -0.071 3.879 3.960 -0.018 0.000 0.214 439 G C 1.288 176.118 174.900 -0.117 0.000 1.218 439 G CA 1.014 46.040 45.100 -0.124 0.000 0.794 439 G HN 0.470 nan 8.290 nan 0.000 0.542 440 L N 0.456 121.575 121.223 -0.172 0.000 2.270 440 L HA -0.036 4.293 4.340 -0.018 0.000 0.217 440 L C 2.520 179.461 176.870 0.119 0.000 1.107 440 L CA 1.105 55.922 54.840 -0.038 0.000 0.772 440 L CB -0.782 41.243 42.059 -0.057 0.000 0.902 440 L HN 0.292 nan 8.230 nan 0.000 0.439 441 F N -0.970 118.989 119.950 0.016 0.000 2.451 441 F HA -0.140 4.377 4.527 -0.016 0.000 0.299 441 F C 2.149 177.996 175.800 0.078 0.000 1.101 441 F CA 0.074 58.092 58.000 0.031 0.000 1.436 441 F CB -0.148 38.794 39.000 -0.096 0.000 1.074 441 F HN -0.014 nan 8.300 nan 0.000 0.553 442 K N 0.359 120.872 120.400 0.187 0.000 2.365 442 K HA -0.078 4.231 4.320 -0.018 0.000 0.197 442 K C 1.824 178.530 176.600 0.177 0.000 1.042 442 K CA 0.404 56.791 56.287 0.167 0.000 0.987 442 K CB -0.209 32.372 32.500 0.135 0.000 0.779 442 K HN 0.171 nan 8.250 nan 0.000 0.484 443 E N 1.172 121.486 120.200 0.191 0.000 2.012 443 E HA -0.068 4.272 4.350 -0.018 0.000 0.197 443 E C -1.419 175.289 176.600 0.179 0.000 1.007 443 E CA 1.112 57.612 56.400 0.167 0.000 0.816 443 E CB -1.136 28.678 29.700 0.191 0.000 0.762 443 E HN 0.178 nan 8.360 nan 0.000 0.451 444 P HA 0.134 nan 4.420 nan 0.000 0.281 444 P C -0.934 176.419 177.300 0.089 0.000 1.264 444 P CA -0.321 62.788 63.100 0.015 0.000 0.824 444 P CB 0.234 31.858 31.700 -0.126 0.000 1.092 445 Y N -2.104 118.260 120.300 0.107 0.000 3.234 445 Y HA -0.162 4.378 4.550 -0.016 0.000 0.207 445 Y C -1.211 174.741 175.900 0.086 0.000 1.316 445 Y CA -0.144 58.007 58.100 0.085 0.000 1.309 445 Y CB -2.743 35.757 38.460 0.067 0.000 1.408 445 Y HN 0.429 nan 8.280 nan 0.000 0.544 446 P HA -0.170 nan 4.420 nan 0.000 0.219 446 P C 1.140 178.532 177.300 0.154 0.000 1.146 446 P CA 1.807 65.000 63.100 0.155 0.000 0.808 446 P CB 0.270 32.037 31.700 0.112 0.000 0.779 447 N N -0.287 118.501 118.700 0.147 0.000 2.137 447 N HA -0.107 4.622 4.740 -0.018 0.000 0.190 447 N C 1.142 176.735 175.510 0.138 0.000 1.017 447 N CA 0.854 53.983 53.050 0.131 0.000 0.859 447 N CB -0.808 37.754 38.487 0.125 0.000 1.002 447 N HN 0.272 nan 8.380 nan 0.000 0.428 448 M N 2.290 121.986 119.600 0.161 0.000 2.268 448 M HA -0.012 4.457 4.480 -0.018 0.000 0.349 448 M C 0.039 176.418 176.300 0.133 0.000 1.485 448 M CA 0.008 55.379 55.300 0.118 0.000 1.094 448 M CB 0.432 33.075 32.600 0.071 0.000 1.843 448 M HN 0.162 nan 8.290 nan 0.000 0.460 449 D N 4.810 125.293 120.400 0.139 0.000 2.466 449 D HA 0.769 5.398 4.640 -0.018 0.000 0.262 449 D C -0.212 176.194 176.300 0.177 0.000 1.177 449 D CA -0.437 53.688 54.000 0.207 0.000 1.035 449 D CB 1.374 42.288 40.800 0.189 0.000 1.105 449 D HN 0.694 nan 8.370 nan 0.000 0.551 450 M N -3.024 116.748 119.600 0.287 0.000 3.196 450 M HA 0.575 5.045 4.480 -0.018 0.000 0.279 450 M C -1.907 174.642 176.300 0.414 0.000 1.173 450 M CA -1.027 54.411 55.300 0.230 0.000 0.820 450 M CB 1.735 34.340 32.600 0.009 0.000 1.621 450 M HN 0.171 nan 8.290 nan 0.000 0.521 451 V N 0.275 120.376 119.914 0.312 0.000 3.147 451 V HA 0.830 4.940 4.120 -0.018 0.000 0.306 451 V C -1.093 175.231 176.094 0.383 0.000 1.209 451 V CA -0.536 61.966 62.300 0.335 0.000 1.023 451 V CB 1.836 33.712 31.823 0.088 0.000 1.059 451 V HN 0.956 nan 8.190 nan 0.000 0.435 452 S N 3.003 118.959 115.700 0.426 0.000 2.733 452 S HA 0.886 5.345 4.470 -0.018 0.000 0.294 452 S C -1.258 173.555 174.600 0.355 0.000 1.149 452 S CA -0.471 57.972 58.200 0.405 0.000 1.034 452 S CB 0.911 64.390 63.200 0.465 0.000 1.015 452 S HN 1.364 nan 8.310 nan 0.000 0.486 453 F N 1.283 121.294 119.950 0.100 0.000 2.668 453 F HA 0.992 5.507 4.527 -0.019 0.000 0.309 453 F C -0.108 175.829 175.800 0.229 0.000 1.117 453 F CA -0.445 57.615 58.000 0.100 0.000 0.951 453 F CB 0.911 40.051 39.000 0.233 0.000 1.323 453 F HN 0.817 nan 8.300 nan 0.000 0.451 454 G N -0.134 108.690 108.800 0.038 0.000 2.619 454 G HA2 0.686 4.635 3.960 -0.018 0.000 0.305 454 G HA3 0.686 4.635 3.960 -0.018 0.000 0.305 454 G C -3.508 171.306 174.900 -0.143 0.000 1.330 454 G CA -1.494 43.409 45.100 -0.328 0.000 0.789 454 G HN 0.549 nan 8.290 nan 0.000 0.487 455 P HA 0.212 nan 4.420 nan 0.000 0.273 455 P C -0.116 177.124 177.300 -0.100 0.000 1.250 455 P CA 0.217 63.218 63.100 -0.165 0.000 0.793 455 P CB 0.793 32.311 31.700 -0.303 0.000 1.011 456 T N 0.826 115.357 114.554 -0.038 0.000 2.747 456 T HA 0.457 4.797 4.350 -0.018 0.000 0.301 456 T C -0.285 174.439 174.700 0.040 0.000 0.952 456 T CA -0.418 61.681 62.100 -0.000 0.000 0.983 456 T CB -1.389 67.488 68.868 0.014 0.000 0.930 456 T HN 0.099 nan 8.240 nan 0.000 0.494 457 I N 5.637 126.225 120.570 0.029 0.000 2.433 457 I HA 0.478 4.637 4.170 -0.018 0.000 0.292 457 I C 0.048 176.175 176.117 0.017 0.000 1.001 457 I CA -0.634 60.703 61.300 0.062 0.000 1.119 457 I CB 1.882 39.880 38.000 -0.004 0.000 1.289 457 I HN 0.327 nan 8.210 nan 0.000 0.438 458 K N 6.741 127.112 120.400 -0.050 0.000 2.244 458 K HA 0.538 4.848 4.320 -0.018 0.000 0.260 458 K C -0.473 175.900 176.600 -0.380 0.000 0.951 458 K CA -0.711 55.344 56.287 -0.386 0.000 0.826 458 K CB 1.335 33.388 32.500 -0.744 0.000 1.108 458 K HN 0.627 nan 8.250 nan 0.000 0.433 459 F N -0.159 119.794 119.950 0.006 0.000 3.028 459 F HA -0.186 4.330 4.527 -0.017 0.000 0.306 459 F C -1.752 174.075 175.800 0.045 0.000 0.896 459 F CA -0.695 57.310 58.000 0.009 0.000 1.184 459 F CB -1.527 37.448 39.000 -0.040 0.000 1.213 459 F HN 0.348 nan 8.300 nan 0.000 0.629 460 P HA 0.078 nan 4.420 nan 0.000 0.271 460 P C 0.155 177.613 177.300 0.264 0.000 1.233 460 P CA 0.845 64.033 63.100 0.147 0.000 0.789 460 P CB 0.358 32.133 31.700 0.124 0.000 0.951 461 H N -3.218 115.882 119.070 0.050 0.000 3.109 461 H HA -0.119 4.427 4.556 -0.018 0.000 0.245 461 H C 0.314 175.649 175.328 0.011 0.000 1.187 461 H CA 1.334 57.391 56.048 0.014 0.000 1.136 461 H CB -2.504 27.258 29.762 -0.001 0.000 1.243 461 H HN 0.628 nan 8.280 nan 0.000 0.328 462 S N -1.696 114.068 115.700 0.106 0.000 2.595 462 S HA 0.580 5.040 4.470 -0.018 0.000 0.281 462 S C -2.336 172.290 174.600 0.044 0.000 1.117 462 S CA -1.441 56.793 58.200 0.056 0.000 0.873 462 S CB 2.816 66.031 63.200 0.025 0.000 1.108 462 S HN -0.176 nan 8.310 nan 0.000 0.477 463 P HA 0.012 nan 4.420 nan 0.000 0.231 463 P C 0.004 177.320 177.300 0.027 0.000 1.154 463 P CA 1.037 64.155 63.100 0.030 0.000 0.762 463 P CB -0.078 31.631 31.700 0.014 0.000 0.790 464 D N -1.469 118.940 120.400 0.015 0.000 2.379 464 D HA -0.024 4.606 4.640 -0.018 0.000 0.208 464 D C 0.560 176.967 176.300 0.179 0.000 1.065 464 D CA 0.072 54.090 54.000 0.031 0.000 0.848 464 D CB -0.210 40.473 40.800 -0.194 0.000 0.949 464 D HN 0.282 nan 8.370 nan 0.000 0.509 465 E N 2.880 123.174 120.200 0.157 0.000 2.877 465 E HA -0.114 4.225 4.350 -0.018 0.000 0.230 465 E C -0.196 176.467 176.600 0.105 0.000 1.126 465 E CA 0.332 56.817 56.400 0.141 0.000 0.946 465 E CB -0.171 29.581 29.700 0.086 0.000 0.965 465 E HN 0.177 nan 8.360 nan 0.000 0.529 466 K N 2.185 122.625 120.400 0.067 0.000 2.244 466 K HA 0.452 4.761 4.320 -0.018 0.000 0.260 466 K C -0.881 175.903 176.600 0.308 0.000 0.951 466 K CA -0.953 55.375 56.287 0.068 0.000 0.826 466 K CB 1.873 34.212 32.500 -0.267 0.000 1.108 466 K HN 0.059 nan 8.250 nan 0.000 0.433 467 V N 1.944 122.132 119.914 0.456 0.000 2.513 467 V HA 0.327 4.437 4.120 -0.018 0.000 0.299 467 V C -0.159 176.116 176.094 0.302 0.000 1.035 467 V CA -1.019 61.506 62.300 0.376 0.000 0.889 467 V CB 1.501 33.393 31.823 0.115 0.000 0.988 467 V HN 0.785 nan 8.190 nan 0.000 0.440 468 K N 2.771 123.117 120.400 -0.089 0.000 2.285 468 K HA 0.433 4.743 4.320 -0.018 0.000 0.286 468 K C 0.759 177.230 176.600 -0.215 0.000 1.072 468 K CA -0.339 55.571 56.287 -0.628 0.000 0.913 468 K CB 0.783 32.793 32.500 -0.816 0.000 1.067 468 K HN 0.636 nan 8.250 nan 0.000 0.479 469 I N 2.928 123.404 120.570 -0.157 0.000 2.163 469 I HA -0.333 3.827 4.170 -0.018 0.000 0.243 469 I C 1.412 177.586 176.117 0.094 0.000 1.085 469 I CA 1.290 62.640 61.300 0.083 0.000 1.347 469 I CB -0.116 37.851 38.000 -0.055 0.000 1.044 469 I HN 0.701 nan 8.210 nan 0.000 0.408 470 D N -0.269 120.108 120.400 -0.037 0.000 2.309 470 D HA -0.170 4.459 4.640 -0.018 0.000 0.212 470 D C 1.994 178.320 176.300 0.043 0.000 0.968 470 D CA 1.640 55.641 54.000 0.000 0.000 0.882 470 D CB -0.742 40.026 40.800 -0.054 0.000 0.918 470 D HN 0.439 nan 8.370 nan 0.000 0.503 471 T N -2.114 112.454 114.554 0.023 0.000 3.065 471 T HA 0.084 4.424 4.350 -0.018 0.000 0.252 471 T C 1.957 176.743 174.700 0.143 0.000 1.099 471 T CA 0.048 62.186 62.100 0.063 0.000 1.063 471 T CB -0.184 68.690 68.868 0.010 0.000 0.948 471 T HN -0.021 nan 8.240 nan 0.000 0.506 472 V N 1.611 121.608 119.914 0.138 0.000 2.427 472 V HA -0.106 4.003 4.120 -0.018 0.000 0.248 472 V C 2.911 179.167 176.094 0.270 0.000 1.051 472 V CA 2.008 64.396 62.300 0.147 0.000 1.048 472 V CB -0.758 31.067 31.823 0.002 0.000 0.666 472 V HN 0.467 nan 8.190 nan 0.000 0.456 473 Q N -0.025 119.930 119.800 0.258 0.000 2.050 473 Q HA -0.193 4.137 4.340 -0.018 0.000 0.202 473 Q C 1.926 178.093 176.000 0.278 0.000 0.980 473 Q CA 1.937 57.896 55.803 0.260 0.000 0.840 473 Q CB -0.445 28.410 28.738 0.195 0.000 0.898 473 Q HN 0.423 nan 8.270 nan 0.000 0.424 474 L N -0.097 121.265 121.223 0.232 0.000 1.955 474 L HA -0.120 4.209 4.340 -0.018 0.000 0.213 474 L C 2.226 179.254 176.870 0.264 0.000 1.072 474 L CA 2.142 57.117 54.840 0.226 0.000 0.755 474 L CB -1.631 40.523 42.059 0.158 0.000 0.888 474 L HN 0.413 nan 8.230 nan 0.000 0.432 475 F N -0.716 119.346 119.950 0.188 0.000 2.085 475 F HA -0.353 4.165 4.527 -0.014 0.000 0.299 475 F C 2.421 178.389 175.800 0.281 0.000 1.096 475 F CA 2.120 60.264 58.000 0.241 0.000 1.227 475 F CB -0.512 38.571 39.000 0.137 0.000 0.983 475 F HN 0.306 nan 8.300 nan 0.000 0.482 476 W N 1.790 123.031 121.300 -0.098 0.000 2.467 476 W HA -0.145 4.503 4.660 -0.019 0.000 0.275 476 W C 1.519 177.960 176.519 -0.130 0.000 1.239 476 W CA 1.489 58.710 57.345 -0.207 0.000 1.266 476 W CB -0.481 28.964 29.460 -0.025 0.000 1.112 476 W HN 0.138 nan 8.180 nan 0.000 0.576 477 D N 0.420 120.823 120.400 0.004 0.000 2.117 477 D HA -0.211 4.419 4.640 -0.018 0.000 0.198 477 D C 2.322 178.498 176.300 -0.206 0.000 0.982 477 D CA 1.890 55.842 54.000 -0.081 0.000 0.828 477 D CB -0.342 40.479 40.800 0.035 0.000 0.967 477 D HN 0.496 nan 8.370 nan 0.000 0.464 478 Q N -0.328 119.371 119.800 -0.168 0.000 2.187 478 Q HA 0.019 4.348 4.340 -0.018 0.000 0.199 478 Q C 2.113 177.921 176.000 -0.320 0.000 0.957 478 Q CA 0.422 56.071 55.803 -0.257 0.000 0.857 478 Q CB -0.148 28.433 28.738 -0.261 0.000 0.929 478 Q HN 0.137 nan 8.270 nan 0.000 0.453 479 M N 1.111 120.504 119.600 -0.345 0.000 2.202 479 M HA -0.123 4.347 4.480 -0.018 0.000 0.262 479 M C 1.947 177.965 176.300 -0.469 0.000 1.063 479 M CA 1.089 56.168 55.300 -0.368 0.000 1.097 479 M CB -0.123 32.091 32.600 -0.642 0.000 1.382 479 M HN 0.164 nan 8.290 nan 0.000 0.413 480 V N -0.212 119.340 119.914 -0.605 0.000 2.331 480 V HA -0.142 3.968 4.120 -0.018 0.000 0.242 480 V C 2.563 178.482 176.094 -0.292 0.000 1.034 480 V CA 1.453 63.452 62.300 -0.501 0.000 1.027 480 V CB -1.206 30.302 31.823 -0.524 0.000 0.667 480 V HN 0.510 nan 8.190 nan 0.000 0.457 481 A N 1.293 123.949 122.820 -0.273 0.000 1.881 481 A HA -0.275 4.034 4.320 -0.018 0.000 0.219 481 A C 2.130 179.602 177.584 -0.186 0.000 1.215 481 A CA 2.770 54.677 52.037 -0.217 0.000 0.648 481 A CB -0.822 18.032 19.000 -0.244 0.000 0.832 481 A HN 0.621 nan 8.150 nan 0.000 0.455 482 L N -1.870 119.228 121.223 -0.209 0.000 2.044 482 L HA 0.039 4.369 4.340 -0.018 0.000 0.205 482 L C 2.216 179.029 176.870 -0.095 0.000 1.075 482 L CA 1.558 56.310 54.840 -0.146 0.000 0.747 482 L CB -1.354 40.618 42.059 -0.145 0.000 0.903 482 L HN 0.269 nan 8.230 nan 0.000 0.435 483 L N -0.310 120.848 121.223 -0.109 0.000 2.211 483 L HA -0.270 4.060 4.340 -0.018 0.000 0.216 483 L C 2.547 179.402 176.870 -0.024 0.000 1.092 483 L CA 1.726 56.526 54.840 -0.067 0.000 0.767 483 L CB -0.371 41.627 42.059 -0.103 0.000 0.894 483 L HN 0.547 nan 8.230 nan 0.000 0.437 484 E N -1.317 118.855 120.200 -0.047 0.000 2.307 484 E HA 0.030 4.369 4.350 -0.018 0.000 0.195 484 E C 2.084 178.664 176.600 -0.033 0.000 0.975 484 E CA 0.593 56.975 56.400 -0.029 0.000 0.878 484 E CB 0.060 29.733 29.700 -0.044 0.000 0.845 484 E HN 0.435 nan 8.360 nan 0.000 0.488 485 A N 1.379 124.168 122.820 -0.050 0.000 2.172 485 A HA -0.023 4.286 4.320 -0.018 0.000 0.216 485 A C 1.187 178.758 177.584 -0.021 0.000 1.154 485 A CA 0.225 52.236 52.037 -0.043 0.000 0.701 485 A CB -0.545 18.417 19.000 -0.063 0.000 0.789 485 A HN 0.107 nan 8.150 nan 0.000 0.465 486 I N 1.839 122.402 120.570 -0.011 0.000 2.581 486 I HA 0.050 4.210 4.170 -0.018 0.000 0.285 486 I C -1.983 174.139 176.117 0.008 0.000 1.129 486 I CA -1.484 59.819 61.300 0.005 0.000 1.397 486 I CB 0.587 38.593 38.000 0.011 0.000 1.399 486 I HN 0.107 nan 8.210 nan 0.000 0.537 487 P HA -0.004 nan 4.420 nan 0.000 0.269 487 P C -0.784 176.525 177.300 0.016 0.000 1.217 487 P CA -0.232 62.876 63.100 0.012 0.000 0.783 487 P CB 0.390 32.099 31.700 0.016 0.000 0.898 488 E N 0.647 120.856 120.200 0.014 0.000 2.242 488 E HA 0.501 4.840 4.350 -0.018 0.000 0.275 488 E C -0.627 175.984 176.600 0.017 0.000 1.002 488 E CA -1.057 55.353 56.400 0.016 0.000 0.841 488 E CB 0.947 30.654 29.700 0.013 0.000 1.109 488 E HN -0.021 nan 8.360 nan 0.000 0.394 489 K N 1.392 121.803 120.400 0.019 0.000 2.425 489 K HA 0.460 4.770 4.320 -0.018 0.000 0.259 489 K C -0.980 175.631 176.600 0.018 0.000 0.978 489 K CA -0.553 55.746 56.287 0.020 0.000 0.883 489 K CB 1.316 33.831 32.500 0.024 0.000 1.110 489 K HN 0.674 nan 8.250 nan 0.000 0.436 490 A N 0.000 122.830 122.820 0.016 0.000 2.254 490 A HA 0.000 4.309 4.320 -0.018 0.000 0.244 490 A CA 0.000 52.045 52.037 0.014 0.000 0.836 490 A CB 0.000 19.007 19.000 0.012 0.000 0.831 490 A HN 0.000 nan 8.150 nan 0.000 0.486