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 2df8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTLIEIKQT PDGIIKADKV FNKVKDKISL PNRILYLGCG SSHFLSKLLA DATA SEQUENCE MVTNMHGGLG IALPCSEFLY SKETYPIGEV ELAVGISRSG ETTEILLALE DATA SEQUENCE KINVKKLGIT TRESSLTRMC DYSLVVPAIE ESVVMTHSFT SFYFAYLQLL DATA SEQUENCE RYSYGLPPLN AGEISKATEK SLEYERYIRE IVESFDFQNI IFLGSGLLYP DATA SEQUENCE VALEASLKMK EMSIFWSEAY PTFEVRHGFK AIADEKTLVV LMVEEPFEWH DATA SEQUENCE EKLVKEFKNQ GAKVLVISNS PQDLGQDYSI ELPRLSKDAN PIPYLPIVQL DATA SEQUENCE LSYYKAVSRG LNPDNPRFLD KVVRW 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 0.000 176.290 176.300 -0.017 0.000 1.140 1 M CA 0.000 55.307 55.300 0.011 0.000 0.988 1 M CB 0.000 32.626 32.600 0.044 0.000 1.302 2 K N 1.130 121.517 120.400 -0.022 0.000 2.435 2 K HA 0.311 4.610 4.320 -0.035 0.000 0.199 2 K C 0.965 177.513 176.600 -0.087 0.000 1.153 2 K CA 0.922 57.179 56.287 -0.051 0.000 0.974 2 K CB 0.416 32.899 32.500 -0.029 0.000 0.997 2 K HN 0.902 nan 8.250 nan 0.000 0.547 3 T N 2.846 117.361 114.554 -0.066 0.000 2.665 3 T HA -0.172 4.157 4.350 -0.035 0.000 0.268 3 T C 1.807 176.340 174.700 -0.278 0.000 1.035 3 T CA 1.399 63.439 62.100 -0.100 0.000 1.151 3 T CB -0.222 68.661 68.868 0.025 0.000 0.862 3 T HN 0.029 nan 8.240 nan 0.000 0.438 4 L N 0.824 121.735 121.223 -0.520 0.000 2.046 4 L HA 0.072 4.391 4.340 -0.035 0.000 0.208 4 L C 2.179 178.829 176.870 -0.367 0.000 1.077 4 L CA 1.424 55.840 54.840 -0.708 0.000 0.747 4 L CB -0.647 40.814 42.059 -0.998 0.000 0.896 4 L HN 0.292 nan 8.230 nan 0.000 0.432 5 I N -0.569 119.843 120.570 -0.263 0.000 2.208 5 I HA -0.314 3.835 4.170 -0.035 0.000 0.245 5 I C 2.342 178.320 176.117 -0.233 0.000 1.097 5 I CA 1.541 62.723 61.300 -0.195 0.000 1.363 5 I CB -0.315 37.601 38.000 -0.139 0.000 1.051 5 I HN 0.364 nan 8.210 nan 0.000 0.413 6 E N 0.778 120.830 120.200 -0.246 0.000 2.106 6 E HA -0.171 4.158 4.350 -0.035 0.000 0.192 6 E C 2.279 178.649 176.600 -0.382 0.000 0.984 6 E CA 1.065 57.251 56.400 -0.356 0.000 0.806 6 E CB -0.016 29.570 29.700 -0.189 0.000 0.750 6 E HN 0.477 nan 8.360 nan 0.000 0.458 7 I N 1.208 121.637 120.570 -0.234 0.000 2.226 7 I HA -0.287 3.862 4.170 -0.035 0.000 0.245 7 I C 1.970 177.998 176.117 -0.148 0.000 1.100 7 I CA 1.261 62.467 61.300 -0.156 0.000 1.374 7 I CB -0.166 37.739 38.000 -0.157 0.000 1.057 7 I HN 0.000 nan 8.210 nan 0.000 0.413 8 K N 0.512 120.807 120.400 -0.174 0.000 2.504 8 K HA -0.111 4.188 4.320 -0.035 0.000 0.195 8 K C 1.495 178.016 176.600 -0.132 0.000 1.036 8 K CA 0.624 56.835 56.287 -0.127 0.000 0.984 8 K CB -0.031 32.399 32.500 -0.116 0.000 0.788 8 K HN 0.478 nan 8.250 nan 0.000 0.488 9 Q N -0.218 119.443 119.800 -0.231 0.000 2.320 9 Q HA 0.028 4.347 4.340 -0.035 0.000 0.201 9 Q C 1.144 177.126 176.000 -0.030 0.000 0.910 9 Q CA 0.331 56.011 55.803 -0.204 0.000 0.946 9 Q CB 0.335 28.818 28.738 -0.426 0.000 1.062 9 Q HN 0.195 nan 8.270 nan 0.000 0.503 10 T N 1.887 116.440 114.554 -0.003 0.000 2.665 10 T HA -0.139 4.190 4.350 -0.035 0.000 0.268 10 T C -0.973 173.765 174.700 0.064 0.000 1.035 10 T CA 1.362 63.521 62.100 0.099 0.000 1.151 10 T CB -1.032 67.872 68.868 0.059 0.000 0.862 10 T HN 0.255 nan 8.240 nan 0.000 0.438 11 P HA -0.078 nan 4.420 nan 0.000 0.215 11 P C 1.106 178.413 177.300 0.010 0.000 1.157 11 P CA 1.219 64.317 63.100 -0.003 0.000 0.868 11 P CB -0.078 31.614 31.700 -0.013 0.000 0.788 12 D N -1.035 119.385 120.400 0.033 0.000 2.178 12 D HA -0.089 4.530 4.640 -0.035 0.000 0.202 12 D C 2.156 178.509 176.300 0.087 0.000 0.974 12 D CA 1.449 55.479 54.000 0.050 0.000 0.841 12 D CB -0.942 39.887 40.800 0.047 0.000 0.953 12 D HN 0.014 nan 8.370 nan 0.000 0.478 13 G N 0.632 109.515 108.800 0.139 0.000 2.422 13 G HA2 -0.201 3.738 3.960 -0.035 0.000 0.218 13 G HA3 -0.201 3.738 3.960 -0.035 0.000 0.218 13 G C 1.552 176.513 174.900 0.102 0.000 1.146 13 G CA 0.547 45.733 45.100 0.143 0.000 0.769 13 G HN 0.265 nan 8.290 nan 0.000 0.547 14 I N 1.389 121.986 120.570 0.045 0.000 2.226 14 I HA -0.097 4.052 4.170 -0.035 0.000 0.245 14 I C 2.716 178.867 176.117 0.057 0.000 1.100 14 I CA 0.719 61.994 61.300 -0.041 0.000 1.374 14 I CB -0.804 37.035 38.000 -0.269 0.000 1.057 14 I HN 0.101 nan 8.210 nan 0.000 0.413 15 I N 1.004 121.603 120.570 0.048 0.000 2.226 15 I HA -0.243 3.906 4.170 -0.035 0.000 0.245 15 I C 2.411 178.602 176.117 0.123 0.000 1.100 15 I CA 1.323 62.673 61.300 0.083 0.000 1.374 15 I CB -1.184 36.846 38.000 0.051 0.000 1.057 15 I HN 0.268 nan 8.210 nan 0.000 0.413 16 K N 0.896 121.365 120.400 0.115 0.000 2.097 16 K HA -0.113 4.186 4.320 -0.035 0.000 0.206 16 K C 2.234 178.923 176.600 0.148 0.000 1.049 16 K CA 1.525 57.880 56.287 0.114 0.000 0.933 16 K CB -0.179 32.384 32.500 0.104 0.000 0.717 16 K HN 0.293 nan 8.250 nan 0.000 0.442 17 A N 1.597 124.540 122.820 0.206 0.000 1.902 17 A HA -0.236 4.063 4.320 -0.035 0.000 0.217 17 A C 1.848 179.583 177.584 0.253 0.000 1.181 17 A CA 2.045 54.234 52.037 0.253 0.000 0.623 17 A CB -0.572 18.657 19.000 0.383 0.000 0.818 17 A HN 0.298 nan 8.150 nan 0.000 0.443 18 D N -0.669 119.937 120.400 0.344 0.000 2.144 18 D HA -0.174 4.445 4.640 -0.035 0.000 0.199 18 D C 1.955 178.385 176.300 0.218 0.000 0.984 18 D CA 1.615 55.817 54.000 0.337 0.000 0.834 18 D CB -0.093 40.947 40.800 0.400 0.000 0.955 18 D HN 0.518 nan 8.370 nan 0.000 0.465 19 K N -0.270 120.214 120.400 0.140 0.000 2.057 19 K HA -0.111 4.188 4.320 -0.035 0.000 0.207 19 K C 1.927 178.538 176.600 0.018 0.000 1.049 19 K CA 1.127 57.449 56.287 0.058 0.000 0.931 19 K CB -0.069 32.463 32.500 0.052 0.000 0.714 19 K HN 0.014 nan 8.250 nan 0.000 0.440 20 V N 1.405 121.351 119.914 0.054 0.000 2.295 20 V HA -0.232 3.867 4.120 -0.035 0.000 0.246 20 V C 2.099 178.187 176.094 -0.010 0.000 1.049 20 V CA 1.934 64.247 62.300 0.022 0.000 1.024 20 V CB -0.731 31.122 31.823 0.051 0.000 0.648 20 V HN 0.401 nan 8.190 nan 0.000 0.447 21 F N 2.190 122.070 119.950 -0.116 0.000 2.065 21 F HA -0.240 4.267 4.527 -0.034 0.000 0.298 21 F C 2.280 177.947 175.800 -0.222 0.000 1.112 21 F CA 2.160 60.041 58.000 -0.198 0.000 1.212 21 F CB -0.800 38.045 39.000 -0.259 0.000 0.975 21 F HN 0.171 nan 8.300 nan 0.000 0.476 22 N N 0.774 119.044 118.700 -0.716 0.000 2.289 22 N HA -0.151 4.568 4.740 -0.035 0.000 0.184 22 N C 1.727 176.944 175.510 -0.489 0.000 1.016 22 N CA 1.272 53.837 53.050 -0.809 0.000 0.872 22 N CB -0.247 37.980 38.487 -0.433 0.000 0.973 22 N HN 0.513 nan 8.380 nan 0.000 0.433 23 K N 0.431 120.650 120.400 -0.301 0.000 2.116 23 K HA -0.015 4.284 4.320 -0.035 0.000 0.203 23 K C 1.862 178.340 176.600 -0.202 0.000 1.052 23 K CA 0.941 57.108 56.287 -0.199 0.000 0.952 23 K CB 0.196 32.627 32.500 -0.114 0.000 0.729 23 K HN 0.135 nan 8.250 nan 0.000 0.446 24 V N -0.643 119.135 119.914 -0.227 0.000 3.660 24 V HA 0.026 4.125 4.120 -0.035 0.000 0.276 24 V C 1.864 177.816 176.094 -0.236 0.000 1.317 24 V CA 0.219 62.404 62.300 -0.191 0.000 1.097 24 V CB -0.114 31.623 31.823 -0.143 0.000 0.863 24 V HN 0.179 nan 8.190 nan 0.000 0.438 25 K N 0.706 120.871 120.400 -0.391 0.000 2.173 25 K HA -0.214 4.085 4.320 -0.035 0.000 0.207 25 K C 1.165 177.687 176.600 -0.130 0.000 1.046 25 K CA 2.315 58.362 56.287 -0.400 0.000 0.929 25 K CB -0.481 31.373 32.500 -1.077 0.000 0.720 25 K HN 0.458 nan 8.250 nan 0.000 0.453 26 D N 0.454 120.777 120.400 -0.128 0.000 2.340 26 D HA 0.070 4.689 4.640 -0.035 0.000 0.217 26 D C 0.745 177.030 176.300 -0.026 0.000 1.081 26 D CA 0.371 54.370 54.000 -0.001 0.000 0.842 26 D CB 0.603 41.398 40.800 -0.008 0.000 0.934 26 D HN 0.380 nan 8.370 nan 0.000 0.511 27 K N -0.158 120.198 120.400 -0.073 0.000 2.367 27 K HA 0.280 4.579 4.320 -0.035 0.000 0.195 27 K C 0.558 177.082 176.600 -0.126 0.000 1.060 27 K CA 0.285 56.537 56.287 -0.060 0.000 1.022 27 K CB 1.771 34.238 32.500 -0.055 0.000 0.894 27 K HN 0.006 nan 8.250 nan 0.000 0.540 28 I N 0.830 121.271 120.570 -0.215 0.000 2.447 28 I HA 0.122 4.271 4.170 -0.035 0.000 0.287 28 I C -0.781 175.223 176.117 -0.189 0.000 1.023 28 I CA -0.758 60.299 61.300 -0.405 0.000 1.083 28 I CB 2.153 39.779 38.000 -0.623 0.000 1.245 28 I HN -0.161 nan 8.210 nan 0.000 0.434 29 S N 7.576 123.207 115.700 -0.114 0.000 2.438 29 S HA 0.588 5.037 4.470 -0.035 0.000 0.316 29 S C -0.566 174.030 174.600 -0.007 0.000 1.084 29 S CA -0.611 57.573 58.200 -0.026 0.000 1.107 29 S CB 0.431 63.640 63.200 0.015 0.000 0.981 29 S HN 0.456 nan 8.310 nan 0.000 0.466 30 L N 7.570 128.787 121.223 -0.010 0.000 2.319 30 L HA 0.447 4.766 4.340 -0.035 0.000 0.280 30 L C -1.467 175.494 176.870 0.152 0.000 1.099 30 L CA -1.606 53.252 54.840 0.030 0.000 0.828 30 L CB 0.739 42.746 42.059 -0.088 0.000 1.150 30 L HN 0.549 nan 8.230 nan 0.000 0.442 31 P HA 0.103 nan 4.420 nan 0.000 0.312 31 P C -0.134 177.295 177.300 0.216 0.000 1.308 31 P CA -0.518 62.671 63.100 0.148 0.000 0.743 31 P CB 1.136 32.888 31.700 0.088 0.000 1.364 32 N N -0.615 118.153 118.700 0.112 0.000 2.220 32 N HA -0.025 4.694 4.740 -0.035 0.000 0.182 32 N C 0.211 175.799 175.510 0.129 0.000 1.023 32 N CA 0.385 53.490 53.050 0.091 0.000 0.856 32 N CB 0.283 38.768 38.487 -0.003 0.000 0.997 32 N HN 0.297 nan 8.380 nan 0.000 0.429 33 R N 1.245 121.796 120.500 0.086 0.000 2.204 33 R HA 0.433 4.752 4.340 -0.035 0.000 0.341 33 R C -0.732 175.592 176.300 0.041 0.000 1.035 33 R CA -0.070 56.074 56.100 0.073 0.000 0.887 33 R CB 1.106 31.436 30.300 0.050 0.000 1.114 33 R HN 0.213 nan 8.270 nan 0.000 0.473 34 I N 3.801 124.389 120.570 0.031 0.000 2.509 34 I HA 0.285 4.434 4.170 -0.035 0.000 0.293 34 I C -0.840 175.129 176.117 -0.246 0.000 1.020 34 I CA -1.293 59.922 61.300 -0.141 0.000 1.088 34 I CB 2.019 39.897 38.000 -0.203 0.000 1.267 34 I HN 0.300 nan 8.210 nan 0.000 0.430 35 L N 7.108 128.127 121.223 -0.340 0.000 2.296 35 L HA 0.500 4.819 4.340 -0.035 0.000 0.286 35 L C -1.554 175.036 176.870 -0.467 0.000 1.023 35 L CA -0.068 54.609 54.840 -0.271 0.000 0.812 35 L CB 0.736 42.673 42.059 -0.204 0.000 1.223 35 L HN 0.304 nan 8.230 nan 0.000 0.421 36 Y N 5.625 125.866 120.300 -0.099 0.000 2.328 36 Y HA 0.630 5.161 4.550 -0.032 0.000 0.337 36 Y C -0.512 175.311 175.900 -0.129 0.000 0.966 36 Y CA -0.552 57.472 58.100 -0.126 0.000 1.136 36 Y CB 1.457 39.849 38.460 -0.113 0.000 1.170 36 Y HN 0.426 nan 8.280 nan 0.000 0.470 37 L N 3.179 124.375 121.223 -0.044 0.000 2.346 37 L HA 0.972 5.291 4.340 -0.035 0.000 0.276 37 L C 0.233 177.082 176.870 -0.034 0.000 1.006 37 L CA -0.641 54.145 54.840 -0.090 0.000 0.817 37 L CB 2.176 44.101 42.059 -0.224 0.000 1.272 37 L HN 0.829 nan 8.230 nan 0.000 0.421 38 G N 1.062 109.854 108.800 -0.012 0.000 2.523 38 G HA2 0.544 4.483 3.960 -0.035 0.000 0.291 38 G HA3 0.544 4.483 3.960 -0.035 0.000 0.291 38 G C -2.033 172.867 174.900 0.001 0.000 1.450 38 G CA -0.425 44.682 45.100 0.012 0.000 0.790 38 G HN 0.587 nan 8.290 nan 0.000 0.496 39 C N -0.136 119.168 119.300 0.008 0.000 2.634 39 C HA 0.972 5.411 4.460 -0.035 0.000 0.313 39 C C 1.378 176.344 174.990 -0.040 0.000 1.198 39 C CA 0.725 59.732 59.018 -0.018 0.000 1.605 39 C CB 0.674 28.423 27.740 0.014 0.000 2.196 39 C HN 2.256 nan 8.230 nan 0.000 0.486 40 G N 2.600 111.330 108.800 -0.117 0.000 2.622 40 G HA2 -0.313 3.627 3.960 -0.035 0.000 0.307 40 G HA3 -0.313 3.627 3.960 -0.035 0.000 0.307 40 G C 1.274 175.979 174.900 -0.325 0.000 1.226 40 G CA 0.697 45.676 45.100 -0.201 0.000 0.997 40 G HN 0.836 nan 8.290 nan 0.000 0.551 41 S N 0.112 115.760 115.700 -0.087 0.000 2.400 41 S HA -0.063 4.386 4.470 -0.035 0.000 0.232 41 S C 2.601 177.296 174.600 0.159 0.000 1.025 41 S CA 1.931 60.194 58.200 0.105 0.000 0.993 41 S CB -0.322 62.994 63.200 0.193 0.000 0.808 41 S HN 0.681 nan 8.310 nan 0.000 0.478 42 S N -0.127 115.618 115.700 0.075 0.000 2.447 42 S HA -0.089 4.360 4.470 -0.035 0.000 0.233 42 S C 1.640 176.265 174.600 0.041 0.000 1.006 42 S CA 0.591 58.833 58.200 0.069 0.000 0.957 42 S CB -0.327 62.920 63.200 0.078 0.000 0.773 42 S HN 0.701 nan 8.310 nan 0.000 0.507 43 H N -0.290 118.698 119.070 -0.136 0.000 2.372 43 H HA -0.024 4.513 4.556 -0.033 0.000 0.301 43 H C 1.476 176.784 175.328 -0.033 0.000 1.065 43 H CA 1.197 57.153 56.048 -0.153 0.000 1.364 43 H CB -0.096 29.494 29.762 -0.287 0.000 1.406 43 H HN 0.355 nan 8.280 nan 0.000 0.521 44 F N 0.748 120.604 119.950 -0.157 0.000 2.234 44 F HA -0.124 4.375 4.527 -0.047 0.000 0.299 44 F C 2.450 178.200 175.800 -0.082 0.000 1.087 44 F CA 0.425 58.300 58.000 -0.208 0.000 1.340 44 F CB -0.813 38.142 39.000 -0.075 0.000 1.031 44 F HN 0.215 nan 8.300 nan 0.000 0.500 45 L N -0.516 120.764 121.223 0.095 0.000 2.093 45 L HA -0.110 4.209 4.340 -0.035 0.000 0.208 45 L C 2.311 179.045 176.870 -0.226 0.000 1.085 45 L CA 1.594 56.247 54.840 -0.312 0.000 0.755 45 L CB -1.125 40.571 42.059 -0.605 0.000 0.904 45 L HN -0.053 nan 8.230 nan 0.000 0.435 46 S N -0.272 115.347 115.700 -0.133 0.000 2.368 46 S HA -0.191 4.258 4.470 -0.035 0.000 0.225 46 S C 1.883 176.370 174.600 -0.188 0.000 1.030 46 S CA 1.507 59.627 58.200 -0.133 0.000 0.999 46 S CB -0.236 63.003 63.200 0.064 0.000 0.844 46 S HN 0.488 nan 8.310 nan 0.000 0.459 47 K N 0.581 120.904 120.400 -0.130 0.000 2.057 47 K HA -0.045 4.254 4.320 -0.035 0.000 0.207 47 K C 2.088 178.612 176.600 -0.127 0.000 1.049 47 K CA 0.953 57.178 56.287 -0.103 0.000 0.931 47 K CB -0.346 32.082 32.500 -0.119 0.000 0.714 47 K HN 0.186 nan 8.250 nan 0.000 0.440 48 L N 1.524 122.659 121.223 -0.148 0.000 2.046 48 L HA -0.131 4.188 4.340 -0.035 0.000 0.208 48 L C 1.853 178.647 176.870 -0.127 0.000 1.077 48 L CA 1.530 56.281 54.840 -0.149 0.000 0.747 48 L CB -0.328 41.599 42.059 -0.221 0.000 0.896 48 L HN 0.127 nan 8.230 nan 0.000 0.432 49 L N -0.805 120.257 121.223 -0.268 0.000 2.093 49 L HA -0.144 4.175 4.340 -0.035 0.000 0.208 49 L C 2.663 179.187 176.870 -0.576 0.000 1.085 49 L CA 1.060 55.635 54.840 -0.442 0.000 0.755 49 L CB -0.943 40.554 42.059 -0.936 0.000 0.904 49 L HN 0.372 nan 8.230 nan 0.000 0.435 50 A N -0.078 122.378 122.820 -0.608 0.000 1.902 50 A HA -0.230 4.069 4.320 -0.035 0.000 0.217 50 A C 2.322 179.898 177.584 -0.014 0.000 1.181 50 A CA 1.700 53.617 52.037 -0.200 0.000 0.623 50 A CB -0.446 18.556 19.000 0.004 0.000 0.818 50 A HN 0.318 nan 8.150 nan 0.000 0.443 51 M N -1.262 118.322 119.600 -0.028 0.000 2.117 51 M HA -0.118 4.341 4.480 -0.035 0.000 0.262 51 M C 2.173 178.490 176.300 0.029 0.000 1.065 51 M CA 1.526 56.839 55.300 0.021 0.000 1.114 51 M CB -0.410 32.198 32.600 0.013 0.000 1.361 51 M HN 0.298 nan 8.290 nan 0.000 0.408 52 V N -0.012 119.923 119.914 0.036 0.000 2.626 52 V HA -0.200 3.900 4.120 -0.035 0.000 0.252 52 V C 2.073 178.215 176.094 0.080 0.000 1.067 52 V CA 2.045 64.370 62.300 0.042 0.000 1.081 52 V CB -0.395 31.519 31.823 0.152 0.000 0.686 52 V HN 0.514 nan 8.190 nan 0.000 0.468 53 T N 0.707 115.345 114.554 0.140 0.000 2.777 53 T HA -0.138 4.191 4.350 -0.035 0.000 0.266 53 T C 1.753 176.606 174.700 0.255 0.000 1.040 53 T CA 1.677 63.931 62.100 0.257 0.000 1.141 53 T CB -0.349 68.721 68.868 0.338 0.000 0.868 53 T HN 0.505 nan 8.240 nan 0.000 0.444 54 N N 1.176 119.976 118.700 0.166 0.000 2.142 54 N HA -0.014 4.705 4.740 -0.035 0.000 0.186 54 N C 1.838 177.406 175.510 0.097 0.000 1.023 54 N CA 0.859 53.989 53.050 0.133 0.000 0.852 54 N CB -0.430 38.118 38.487 0.101 0.000 0.998 54 N HN 0.380 nan 8.380 nan 0.000 0.424 55 M N 0.427 120.046 119.600 0.031 0.000 2.149 55 M HA -0.160 4.299 4.480 -0.035 0.000 0.261 55 M C 0.724 176.997 176.300 -0.045 0.000 1.064 55 M CA 1.637 56.901 55.300 -0.061 0.000 1.102 55 M CB -0.035 32.452 32.600 -0.189 0.000 1.369 55 M HN 0.124 nan 8.290 nan 0.000 0.408 56 H N -0.567 118.594 119.070 0.152 0.000 2.524 56 H HA 0.284 4.818 4.556 -0.036 0.000 0.280 56 H C 1.312 176.763 175.328 0.205 0.000 1.018 56 H CA 0.743 56.910 56.048 0.198 0.000 1.165 56 H CB -0.104 29.812 29.762 0.256 0.000 1.411 56 H HN 0.672 nan 8.280 nan 0.000 0.569 57 G N -0.087 108.847 108.800 0.224 0.000 2.175 57 G HA2 -0.224 3.715 3.960 -0.035 0.000 0.244 57 G HA3 -0.224 3.715 3.960 -0.035 0.000 0.244 57 G C 0.832 175.765 174.900 0.055 0.000 0.982 57 G CA 0.135 45.294 45.100 0.098 0.000 0.641 57 G HN 0.734 nan 8.290 nan 0.000 0.527 58 G N -1.112 107.809 108.800 0.201 0.000 2.583 58 G HA2 0.640 4.579 3.960 -0.035 0.000 0.280 58 G HA3 0.640 4.579 3.960 -0.035 0.000 0.280 58 G C -0.654 174.351 174.900 0.175 0.000 1.376 58 G CA -0.722 44.496 45.100 0.197 0.000 1.043 58 G HN 0.596 nan 8.290 nan 0.000 0.538 59 L N 1.408 122.739 121.223 0.181 0.000 2.388 59 L HA 0.538 4.857 4.340 -0.035 0.000 0.267 59 L C 0.266 177.252 176.870 0.192 0.000 0.995 59 L CA -0.203 54.729 54.840 0.153 0.000 0.864 59 L CB 0.585 42.707 42.059 0.106 0.000 1.216 59 L HN 0.659 nan 8.230 nan 0.000 0.430 60 G N 4.417 113.353 108.800 0.227 0.000 2.461 60 G HA2 0.674 4.614 3.960 -0.035 0.000 0.323 60 G HA3 0.674 4.614 3.960 -0.035 0.000 0.323 60 G C -1.376 173.673 174.900 0.249 0.000 1.229 60 G CA -0.364 44.924 45.100 0.314 0.000 0.941 60 G HN 0.476 nan 8.290 nan 0.000 0.477 61 I N 1.197 121.924 120.570 0.262 0.000 2.582 61 I HA 0.759 4.908 4.170 -0.035 0.000 0.292 61 I C -0.424 175.829 176.117 0.227 0.000 1.066 61 I CA -1.069 60.351 61.300 0.200 0.000 1.053 61 I CB 2.089 40.177 38.000 0.147 0.000 1.241 61 I HN 0.635 nan 8.210 nan 0.000 0.421 62 A N 8.099 131.028 122.820 0.182 0.000 2.355 62 A HA 0.885 5.184 4.320 -0.035 0.000 0.317 62 A C -1.559 176.096 177.584 0.118 0.000 1.094 62 A CA -0.536 51.607 52.037 0.177 0.000 0.764 62 A CB 1.316 20.411 19.000 0.159 0.000 1.230 62 A HN 0.686 nan 8.150 nan 0.000 0.448 63 L N 2.125 123.368 121.223 0.034 0.000 2.434 63 L HA 0.473 4.792 4.340 -0.035 0.000 0.260 63 L C -2.689 174.025 176.870 -0.260 0.000 0.983 63 L CA -2.207 52.534 54.840 -0.164 0.000 0.820 63 L CB 2.966 44.859 42.059 -0.277 0.000 1.361 63 L HN 0.415 nan 8.230 nan 0.000 0.410 64 P HA 0.137 nan 4.420 nan 0.000 0.271 64 P C 0.303 177.469 177.300 -0.222 0.000 1.216 64 P CA -0.434 62.330 63.100 -0.560 0.000 0.776 64 P CB 0.860 32.210 31.700 -0.583 0.000 0.881 65 C N 1.268 120.489 119.300 -0.133 0.000 2.385 65 C HA -0.184 4.255 4.460 -0.035 0.000 0.275 65 C C 2.787 177.761 174.990 -0.027 0.000 1.207 65 C CA 2.218 61.205 59.018 -0.052 0.000 1.760 65 C CB -1.814 25.908 27.740 -0.031 0.000 2.051 65 C HN 0.710 nan 8.230 nan 0.000 0.467 66 S N 0.515 116.197 115.700 -0.030 0.000 2.419 66 S HA -0.152 4.297 4.470 -0.035 0.000 0.233 66 S C 1.549 176.163 174.600 0.024 0.000 1.016 66 S CA 1.330 59.528 58.200 -0.003 0.000 0.974 66 S CB -0.426 62.836 63.200 0.103 0.000 0.786 66 S HN 0.625 nan 8.310 nan 0.000 0.492 67 E N 0.631 120.839 120.200 0.013 0.000 2.152 67 E HA 0.037 4.366 4.350 -0.035 0.000 0.192 67 E C 1.558 178.188 176.600 0.050 0.000 0.983 67 E CA 0.574 57.014 56.400 0.067 0.000 0.818 67 E CB -0.399 29.291 29.700 -0.016 0.000 0.758 67 E HN 0.715 nan 8.360 nan 0.000 0.467 68 F N 1.173 121.033 119.950 -0.151 0.000 2.206 68 F HA -0.054 4.452 4.527 -0.034 0.000 0.298 68 F C 2.008 177.708 175.800 -0.166 0.000 1.090 68 F CA 0.810 58.730 58.000 -0.133 0.000 1.323 68 F CB -0.100 38.809 39.000 -0.152 0.000 1.028 68 F HN -0.099 nan 8.300 nan 0.000 0.492 69 L N -1.113 119.929 121.223 -0.301 0.000 2.056 69 L HA -0.211 4.108 4.340 -0.035 0.000 0.207 69 L C 1.622 178.045 176.870 -0.744 0.000 1.078 69 L CA 1.378 55.822 54.840 -0.659 0.000 0.749 69 L CB -0.638 40.826 42.059 -0.992 0.000 0.901 69 L HN 0.168 nan 8.230 nan 0.000 0.433 70 Y N -3.198 117.037 120.300 -0.108 0.000 2.430 70 Y HA 0.196 4.725 4.550 -0.036 0.000 0.248 70 Y C 1.651 177.520 175.900 -0.051 0.000 1.108 70 Y CA -0.175 57.873 58.100 -0.087 0.000 1.264 70 Y CB 0.606 39.020 38.460 -0.077 0.000 1.172 70 Y HN -0.068 nan 8.280 nan 0.000 0.520 71 S N 0.253 116.009 115.700 0.094 0.000 2.941 71 S HA 0.133 4.582 4.470 -0.035 0.000 0.248 71 S C 1.268 175.967 174.600 0.166 0.000 0.962 71 S CA -0.432 57.839 58.200 0.118 0.000 1.092 71 S CB -0.276 63.029 63.200 0.175 0.000 1.113 71 S HN 0.444 nan 8.310 nan 0.000 0.512 72 K N 1.426 121.851 120.400 0.041 0.000 2.211 72 K HA -0.164 4.135 4.320 -0.035 0.000 0.204 72 K C 1.535 178.211 176.600 0.128 0.000 1.047 72 K CA 1.850 58.194 56.287 0.094 0.000 0.935 72 K CB -0.518 31.841 32.500 -0.234 0.000 0.728 72 K HN 0.656 nan 8.250 nan 0.000 0.452 73 E N 1.615 121.832 120.200 0.028 0.000 2.265 73 E HA -0.171 4.158 4.350 -0.035 0.000 0.196 73 E C 1.226 177.808 176.600 -0.030 0.000 0.996 73 E CA 1.599 58.001 56.400 0.004 0.000 0.832 73 E CB -0.419 29.270 29.700 -0.018 0.000 0.756 73 E HN 0.515 nan 8.360 nan 0.000 0.491 74 T N -2.364 112.122 114.554 -0.112 0.000 3.129 74 T HA 0.073 4.402 4.350 -0.035 0.000 0.251 74 T C -0.140 174.279 174.700 -0.469 0.000 1.117 74 T CA -0.256 61.659 62.100 -0.308 0.000 1.034 74 T CB -0.314 68.290 68.868 -0.441 0.000 0.968 74 T HN 0.109 nan 8.240 nan 0.000 0.526 75 Y N 1.618 121.950 120.300 0.053 0.000 2.468 75 Y HA 0.487 5.017 4.550 -0.033 0.000 0.342 75 Y C -2.192 173.751 175.900 0.073 0.000 1.021 75 Y CA -2.927 55.217 58.100 0.075 0.000 1.079 75 Y CB 1.539 40.058 38.460 0.098 0.000 1.226 75 Y HN -0.109 nan 8.280 nan 0.000 0.460 76 P HA 0.168 nan 4.420 nan 0.000 0.228 76 P C 0.470 177.864 177.300 0.157 0.000 1.748 76 P CA 0.511 63.705 63.100 0.157 0.000 0.909 76 P CB -0.325 31.457 31.700 0.136 0.000 1.882 77 I N -0.229 120.445 120.570 0.173 0.000 2.202 77 I HA -0.093 4.056 4.170 -0.035 0.000 0.242 77 I C 1.747 177.929 176.117 0.108 0.000 1.091 77 I CA 1.301 62.691 61.300 0.150 0.000 1.368 77 I CB -1.014 37.100 38.000 0.190 0.000 1.058 77 I HN 0.277 nan 8.210 nan 0.000 0.410 78 G N 0.952 109.810 108.800 0.096 0.000 2.564 78 G HA2 -0.354 3.585 3.960 -0.035 0.000 0.273 78 G HA3 -0.354 3.585 3.960 -0.035 0.000 0.273 78 G C -0.063 174.875 174.900 0.064 0.000 1.242 78 G CA 0.120 45.263 45.100 0.071 0.000 0.951 78 G HN 0.398 nan 8.290 nan 0.000 0.564 79 E N -0.483 119.747 120.200 0.050 0.000 2.290 79 E HA 0.497 4.827 4.350 -0.035 0.000 0.277 79 E C 0.092 176.715 176.600 0.037 0.000 1.035 79 E CA -0.122 56.303 56.400 0.041 0.000 0.873 79 E CB 1.045 30.765 29.700 0.032 0.000 1.029 79 E HN 0.693 nan 8.360 nan 0.000 0.419 80 V N 5.651 125.583 119.914 0.030 0.000 2.398 80 V HA 0.180 4.279 4.120 -0.035 0.000 0.286 80 V C 0.695 176.792 176.094 0.004 0.000 1.026 80 V CA -0.345 61.962 62.300 0.011 0.000 0.868 80 V CB 1.522 33.343 31.823 -0.003 0.000 0.982 80 V HN 0.809 nan 8.190 nan 0.000 0.443 81 E N 3.585 123.787 120.200 0.004 0.000 2.364 81 E HA 0.232 4.561 4.350 -0.035 0.000 0.196 81 E C -0.274 176.330 176.600 0.007 0.000 0.990 81 E CA 0.212 56.619 56.400 0.013 0.000 0.886 81 E CB 0.899 30.616 29.700 0.028 0.000 0.866 81 E HN 0.406 nan 8.360 nan 0.000 0.493 82 L N -0.189 121.020 121.223 -0.023 0.000 2.549 82 L HA 0.537 4.856 4.340 -0.035 0.000 0.259 82 L C -2.021 174.774 176.870 -0.125 0.000 0.934 82 L CA -0.716 54.101 54.840 -0.037 0.000 0.865 82 L CB 1.919 43.981 42.059 0.004 0.000 1.352 82 L HN -0.145 nan 8.230 nan 0.000 0.410 83 A N 4.375 127.117 122.820 -0.130 0.000 2.303 83 A HA 0.785 5.084 4.320 -0.035 0.000 0.320 83 A C -1.236 176.233 177.584 -0.192 0.000 1.192 83 A CA -0.529 51.383 52.037 -0.209 0.000 0.821 83 A CB 1.299 20.176 19.000 -0.204 0.000 1.188 83 A HN 0.569 nan 8.150 nan 0.000 0.492 84 V N 2.547 122.295 119.914 -0.277 0.000 2.347 84 V HA 0.595 4.694 4.120 -0.035 0.000 0.280 84 V C 0.822 176.826 176.094 -0.149 0.000 1.021 84 V CA -0.163 62.020 62.300 -0.196 0.000 0.847 84 V CB 1.478 33.142 31.823 -0.265 0.000 0.990 84 V HN 1.059 nan 8.190 nan 0.000 0.444 85 G N 5.560 114.292 108.800 -0.113 0.000 2.347 85 G HA2 0.673 4.612 3.960 -0.035 0.000 0.314 85 G HA3 0.673 4.612 3.960 -0.035 0.000 0.314 85 G C -0.612 174.235 174.900 -0.089 0.000 1.126 85 G CA -0.432 44.609 45.100 -0.100 0.000 0.929 85 G HN 0.645 nan 8.290 nan 0.000 0.441 86 I N 1.894 122.423 120.570 -0.067 0.000 2.339 86 I HA 0.452 4.601 4.170 -0.035 0.000 0.290 86 I C 0.089 176.206 176.117 0.001 0.000 0.994 86 I CA -0.416 60.845 61.300 -0.065 0.000 1.191 86 I CB 1.928 39.904 38.000 -0.040 0.000 1.343 86 I HN 0.426 nan 8.210 nan 0.000 0.458 87 S N 5.840 121.551 115.700 0.019 0.000 2.653 87 S HA 0.255 4.704 4.470 -0.035 0.000 0.268 87 S C 0.616 175.316 174.600 0.167 0.000 1.153 87 S CA -0.751 57.499 58.200 0.085 0.000 1.036 87 S CB 1.125 64.350 63.200 0.042 0.000 1.103 87 S HN 0.788 nan 8.310 nan 0.000 0.466 88 R N 2.816 123.479 120.500 0.272 0.000 2.096 88 R HA -0.110 4.209 4.340 -0.035 0.000 0.240 88 R C 2.019 178.435 176.300 0.195 0.000 1.139 88 R CA 2.763 59.058 56.100 0.326 0.000 0.952 88 R CB -0.464 29.934 30.300 0.163 0.000 0.854 88 R HN 0.716 nan 8.270 nan 0.000 0.436 89 S N -1.464 114.309 115.700 0.122 0.000 2.414 89 S HA 0.081 4.530 4.470 -0.035 0.000 0.227 89 S C 1.514 176.155 174.600 0.069 0.000 1.022 89 S CA 0.687 58.937 58.200 0.084 0.000 0.958 89 S CB 0.062 63.301 63.200 0.064 0.000 0.797 89 S HN 0.650 nan 8.310 nan 0.000 0.493 90 G N 0.962 109.800 108.800 0.063 0.000 2.143 90 G HA2 -0.205 3.734 3.960 -0.035 0.000 0.248 90 G HA3 -0.205 3.734 3.960 -0.035 0.000 0.248 90 G C 0.440 175.361 174.900 0.034 0.000 0.991 90 G CA 0.499 45.621 45.100 0.037 0.000 0.689 90 G HN 0.533 nan 8.290 nan 0.000 0.522 91 E N -0.321 119.904 120.200 0.042 0.000 2.641 91 E HA 0.089 4.418 4.350 -0.035 0.000 0.224 91 E C 0.667 177.297 176.600 0.051 0.000 0.951 91 E CA 0.269 56.694 56.400 0.041 0.000 1.102 91 E CB 0.360 30.083 29.700 0.039 0.000 1.091 91 E HN 0.384 nan 8.360 nan 0.000 0.507 92 T N 2.232 116.820 114.554 0.056 0.000 2.792 92 T HA 0.003 4.332 4.350 -0.035 0.000 0.286 92 T C 1.373 176.128 174.700 0.092 0.000 0.970 92 T CA 0.514 62.658 62.100 0.075 0.000 1.187 92 T CB 0.891 69.802 68.868 0.072 0.000 0.915 92 T HN 0.011 nan 8.240 nan 0.000 0.529 93 T N 3.829 118.463 114.554 0.133 0.000 2.653 93 T HA -0.184 4.145 4.350 -0.035 0.000 0.268 93 T C 1.910 176.689 174.700 0.131 0.000 1.035 93 T CA 1.605 63.798 62.100 0.157 0.000 1.154 93 T CB -0.189 68.836 68.868 0.261 0.000 0.862 93 T HN 0.693 nan 8.240 nan 0.000 0.441 94 E N 0.140 120.436 120.200 0.159 0.000 2.160 94 E HA -0.106 4.223 4.350 -0.035 0.000 0.195 94 E C 2.086 178.704 176.600 0.029 0.000 0.991 94 E CA 0.817 57.263 56.400 0.076 0.000 0.810 94 E CB -0.223 29.534 29.700 0.095 0.000 0.742 94 E HN 0.342 nan 8.360 nan 0.000 0.466 95 I N 0.662 121.251 120.570 0.032 0.000 2.439 95 I HA -0.173 3.976 4.170 -0.035 0.000 0.251 95 I C 1.767 177.880 176.117 -0.005 0.000 1.139 95 I CA 1.064 62.362 61.300 -0.002 0.000 1.438 95 I CB 0.061 38.059 38.000 -0.003 0.000 1.085 95 I HN 0.057 nan 8.210 nan 0.000 0.427 96 L N -0.686 120.546 121.223 0.015 0.000 2.056 96 L HA -0.186 4.133 4.340 -0.035 0.000 0.207 96 L C 2.470 179.345 176.870 0.008 0.000 1.078 96 L CA 1.225 56.071 54.840 0.011 0.000 0.749 96 L CB -0.760 41.315 42.059 0.026 0.000 0.901 96 L HN 0.226 nan 8.230 nan 0.000 0.433 97 L N -0.274 120.956 121.223 0.012 0.000 2.093 97 L HA -0.170 4.149 4.340 -0.035 0.000 0.208 97 L C 2.895 179.768 176.870 0.006 0.000 1.085 97 L CA 1.066 55.905 54.840 -0.002 0.000 0.755 97 L CB -0.715 41.329 42.059 -0.026 0.000 0.904 97 L HN 0.240 nan 8.230 nan 0.000 0.435 98 A N 0.226 123.058 122.820 0.019 0.000 1.873 98 A HA -0.137 4.162 4.320 -0.035 0.000 0.215 98 A C 2.230 179.845 177.584 0.052 0.000 1.186 98 A CA 1.282 53.375 52.037 0.094 0.000 0.616 98 A CB -0.676 18.342 19.000 0.029 0.000 0.823 98 A HN 0.336 nan 8.150 nan 0.000 0.442 99 L N 0.119 121.326 121.223 -0.027 0.000 2.141 99 L HA -0.196 4.123 4.340 -0.035 0.000 0.209 99 L C 2.570 179.433 176.870 -0.012 0.000 1.094 99 L CA 1.611 56.422 54.840 -0.048 0.000 0.763 99 L CB -0.657 41.365 42.059 -0.061 0.000 0.908 99 L HN 0.697 nan 8.230 nan 0.000 0.437 100 E N 0.275 120.476 120.200 0.003 0.000 2.418 100 E HA -0.192 4.137 4.350 -0.035 0.000 0.197 100 E C 1.528 178.139 176.600 0.019 0.000 1.026 100 E CA 0.700 57.103 56.400 0.004 0.000 0.862 100 E CB -0.085 29.617 29.700 0.002 0.000 0.799 100 E HN 0.460 nan 8.360 nan 0.000 0.518 101 K N 0.499 120.931 120.400 0.052 0.000 2.393 101 K HA 0.230 4.529 4.320 -0.035 0.000 0.193 101 K C 0.358 177.018 176.600 0.100 0.000 1.026 101 K CA 0.052 56.380 56.287 0.068 0.000 1.064 101 K CB 0.468 33.017 32.500 0.082 0.000 0.833 101 K HN 0.155 nan 8.250 nan 0.000 0.521 102 I N 1.315 121.936 120.570 0.085 0.000 2.385 102 I HA 0.054 4.203 4.170 -0.035 0.000 0.294 102 I C 0.346 176.471 176.117 0.014 0.000 0.988 102 I CA -0.378 60.958 61.300 0.061 0.000 1.265 102 I CB 1.576 39.573 38.000 -0.005 0.000 1.388 102 I HN 0.008 nan 8.210 nan 0.000 0.480 103 N N 2.917 121.625 118.700 0.013 0.000 2.368 103 N HA 0.019 4.738 4.740 -0.035 0.000 0.178 103 N C 0.309 175.807 175.510 -0.019 0.000 1.076 103 N CA 0.016 53.063 53.050 -0.005 0.000 0.889 103 N CB 0.248 38.736 38.487 0.002 0.000 1.040 103 N HN 0.500 nan 8.380 nan 0.000 0.463 104 V N -0.659 119.245 119.914 -0.018 0.000 3.441 104 V HA 0.243 4.342 4.120 -0.035 0.000 0.300 104 V C 0.755 176.821 176.094 -0.048 0.000 1.091 104 V CA -1.212 61.073 62.300 -0.026 0.000 1.099 104 V CB 0.381 32.193 31.823 -0.017 0.000 1.138 104 V HN -0.046 nan 8.190 nan 0.000 0.471 105 K N 1.144 121.516 120.400 -0.046 0.000 2.527 105 K HA 0.150 4.449 4.320 -0.035 0.000 0.278 105 K C -0.311 176.248 176.600 -0.067 0.000 0.981 105 K CA 0.894 57.135 56.287 -0.075 0.000 1.009 105 K CB -0.040 32.451 32.500 -0.015 0.000 0.895 105 K HN 0.851 nan 8.250 nan 0.000 0.493 106 K N 3.560 123.892 120.400 -0.114 0.000 2.426 106 K HA 0.401 4.700 4.320 -0.035 0.000 0.254 106 K C -1.427 175.172 176.600 -0.001 0.000 0.936 106 K CA -1.049 55.196 56.287 -0.071 0.000 0.801 106 K CB 1.499 33.945 32.500 -0.091 0.000 1.139 106 K HN 0.341 nan 8.250 nan 0.000 0.424 107 L N 1.600 122.871 121.223 0.080 0.000 2.333 107 L HA 0.630 4.949 4.340 -0.035 0.000 0.280 107 L C -0.427 176.470 176.870 0.044 0.000 1.004 107 L CA 0.043 54.992 54.840 0.181 0.000 0.820 107 L CB 1.762 43.951 42.059 0.218 0.000 1.247 107 L HN 0.684 nan 8.230 nan 0.000 0.416 108 G N 5.422 114.240 108.800 0.032 0.000 2.389 108 G HA2 0.661 4.600 3.960 -0.035 0.000 0.328 108 G HA3 0.661 4.600 3.960 -0.035 0.000 0.328 108 G C -1.036 173.801 174.900 -0.105 0.000 1.133 108 G CA -0.530 44.543 45.100 -0.045 0.000 0.891 108 G HN 0.615 nan 8.290 nan 0.000 0.485 109 I N 1.191 121.635 120.570 -0.210 0.000 2.439 109 I HA 0.475 4.624 4.170 -0.035 0.000 0.285 109 I C -0.003 175.764 176.117 -0.583 0.000 1.021 109 I CA -0.391 60.643 61.300 -0.444 0.000 1.091 109 I CB 2.294 39.975 38.000 -0.531 0.000 1.242 109 I HN 0.559 nan 8.210 nan 0.000 0.439 110 T N 1.562 115.788 114.554 -0.547 0.000 2.731 110 T HA 0.278 4.607 4.350 -0.035 0.000 0.300 110 T C 0.649 175.374 174.700 0.042 0.000 1.283 110 T CA 0.102 62.078 62.100 -0.207 0.000 1.005 110 T CB 1.701 70.540 68.868 -0.049 0.000 1.420 110 T HN 0.670 nan 8.240 nan 0.000 0.503 111 T N -0.504 114.213 114.554 0.273 0.000 3.044 111 T HA 0.341 4.670 4.350 -0.035 0.000 0.250 111 T C 0.620 175.394 174.700 0.124 0.000 1.081 111 T CA -0.194 62.056 62.100 0.251 0.000 1.040 111 T CB -0.173 68.824 68.868 0.214 0.000 0.962 111 T HN 0.800 nan 8.240 nan 0.000 0.506 112 R N 0.058 120.610 120.500 0.086 0.000 2.710 112 R HA 0.528 4.847 4.340 -0.035 0.000 0.270 112 R C -1.305 175.017 176.300 0.036 0.000 1.021 112 R CA -0.979 55.155 56.100 0.057 0.000 0.889 112 R CB 1.092 31.426 30.300 0.056 0.000 1.243 112 R HN 0.148 nan 8.270 nan 0.000 0.464 113 E N 1.543 121.760 120.200 0.029 0.000 2.465 113 E HA 0.146 4.475 4.350 -0.035 0.000 0.260 113 E C -0.839 175.773 176.600 0.021 0.000 0.980 113 E CA 0.481 56.893 56.400 0.020 0.000 0.927 113 E CB 0.562 30.272 29.700 0.018 0.000 0.934 113 E HN 0.689 nan 8.360 nan 0.000 0.459 114 S N 1.864 117.573 115.700 0.016 0.000 2.724 114 S HA 0.190 4.639 4.470 -0.035 0.000 0.278 114 S C 0.572 175.179 174.600 0.012 0.000 1.190 114 S CA -0.433 57.778 58.200 0.018 0.000 0.860 114 S CB 1.029 64.243 63.200 0.024 0.000 1.206 114 S HN 0.361 nan 8.310 nan 0.000 0.507 115 S N 0.275 115.984 115.700 0.015 0.000 2.383 115 S HA -0.097 4.352 4.470 -0.035 0.000 0.229 115 S C 1.786 176.389 174.600 0.005 0.000 1.030 115 S CA 1.640 59.847 58.200 0.012 0.000 1.002 115 S CB -0.799 62.412 63.200 0.018 0.000 0.829 115 S HN 0.617 nan 8.310 nan 0.000 0.467 116 L N 2.230 123.455 121.223 0.004 0.000 1.976 116 L HA -0.138 4.181 4.340 -0.035 0.000 0.209 116 L C 2.648 179.511 176.870 -0.012 0.000 1.071 116 L CA 2.567 57.403 54.840 -0.007 0.000 0.746 116 L CB -1.604 40.449 42.059 -0.009 0.000 0.890 116 L HN 0.491 nan 8.230 nan 0.000 0.432 117 T N -2.912 111.638 114.554 -0.008 0.000 2.803 117 T HA -0.236 4.093 4.350 -0.035 0.000 0.269 117 T C 1.993 176.688 174.700 -0.008 0.000 1.052 117 T CA 1.487 63.583 62.100 -0.006 0.000 1.136 117 T CB -0.584 68.285 68.868 0.001 0.000 0.864 117 T HN 0.402 nan 8.240 nan 0.000 0.467 118 R N 1.015 121.511 120.500 -0.007 0.000 2.235 118 R HA 0.209 4.528 4.340 -0.035 0.000 0.213 118 R C 2.274 178.563 176.300 -0.019 0.000 1.059 118 R CA 1.354 57.448 56.100 -0.010 0.000 0.997 118 R CB -0.375 29.923 30.300 -0.004 0.000 0.884 118 R HN 0.702 nan 8.270 nan 0.000 0.462 119 M N -2.848 116.739 119.600 -0.022 0.000 2.346 119 M HA 0.320 4.779 4.480 -0.035 0.000 0.280 119 M C -0.303 175.967 176.300 -0.049 0.000 1.075 119 M CA -0.206 55.075 55.300 -0.032 0.000 0.989 119 M CB 0.756 33.342 32.600 -0.024 0.000 1.447 119 M HN -0.179 nan 8.290 nan 0.000 0.511 120 C N 1.223 120.493 119.300 -0.051 0.000 2.349 120 C HA 0.371 4.810 4.460 -0.035 0.000 0.361 120 C C 1.454 176.370 174.990 -0.124 0.000 1.189 120 C CA -0.473 58.501 59.018 -0.074 0.000 2.155 120 C CB 1.709 29.428 27.740 -0.034 0.000 2.336 120 C HN 0.524 nan 8.230 nan 0.000 0.540 121 D N -0.334 119.914 120.400 -0.253 0.000 2.234 121 D HA 0.035 4.654 4.640 -0.035 0.000 0.205 121 D C -0.485 175.568 176.300 -0.412 0.000 0.962 121 D CA 1.688 55.415 54.000 -0.456 0.000 0.855 121 D CB 0.240 40.561 40.800 -0.799 0.000 0.951 121 D HN 0.717 nan 8.370 nan 0.000 0.500 122 Y N -2.135 118.150 120.300 -0.024 0.000 2.702 122 Y HA 0.546 5.075 4.550 -0.035 0.000 0.336 122 Y C -0.790 175.092 175.900 -0.031 0.000 1.203 122 Y CA -1.702 56.384 58.100 -0.024 0.000 1.072 122 Y CB 0.780 39.228 38.460 -0.020 0.000 1.327 122 Y HN -0.404 nan 8.280 nan 0.000 0.456 123 S N 0.657 116.461 115.700 0.174 0.000 2.579 123 S HA 0.682 5.131 4.470 -0.035 0.000 0.272 123 S C -1.572 173.031 174.600 0.005 0.000 1.141 123 S CA -0.979 57.259 58.200 0.064 0.000 0.843 123 S CB 1.764 64.975 63.200 0.017 0.000 1.122 123 S HN 0.620 nan 8.310 nan 0.000 0.468 124 L N 2.324 123.521 121.223 -0.042 0.000 2.287 124 L HA 0.451 4.770 4.340 -0.035 0.000 0.280 124 L C -0.961 175.852 176.870 -0.096 0.000 1.055 124 L CA -0.626 54.178 54.840 -0.061 0.000 0.863 124 L CB 0.894 42.914 42.059 -0.065 0.000 1.245 124 L HN 0.346 nan 8.230 nan 0.000 0.432 125 V N 4.783 124.675 119.914 -0.038 0.000 2.304 125 V HA 0.150 4.249 4.120 -0.035 0.000 0.262 125 V C 0.339 176.457 176.094 0.040 0.000 1.061 125 V CA -0.402 61.891 62.300 -0.011 0.000 0.872 125 V CB 1.406 33.235 31.823 0.009 0.000 1.077 125 V HN 0.373 nan 8.190 nan 0.000 0.480 126 V N 8.507 128.477 119.914 0.094 0.000 2.334 126 V HA 0.259 4.358 4.120 -0.035 0.000 0.267 126 V C -1.331 174.881 176.094 0.197 0.000 1.040 126 V CA -1.472 60.938 62.300 0.182 0.000 0.866 126 V CB 1.546 33.560 31.823 0.319 0.000 1.019 126 V HN 0.697 nan 8.190 nan 0.000 0.468 127 P HA 0.047 nan 4.420 nan 0.000 0.262 127 P C 0.300 177.645 177.300 0.075 0.000 1.647 127 P CA 0.128 63.285 63.100 0.095 0.000 0.865 127 P CB 0.068 31.813 31.700 0.076 0.000 1.834 128 A N 2.048 124.878 122.820 0.017 0.000 3.056 128 A HA 0.250 4.549 4.320 -0.035 0.000 0.274 128 A C 0.697 178.239 177.584 -0.070 0.000 1.661 128 A CA -0.560 51.381 52.037 -0.160 0.000 1.363 128 A CB -0.726 17.900 19.000 -0.623 0.000 1.139 128 A HN 0.116 nan 8.150 nan 0.000 0.598 129 I N 1.141 121.769 120.570 0.096 0.000 2.710 129 I HA 0.039 4.188 4.170 -0.035 0.000 0.286 129 I C 0.492 176.703 176.117 0.157 0.000 1.181 129 I CA 0.859 62.221 61.300 0.105 0.000 1.430 129 I CB -0.375 37.677 38.000 0.087 0.000 1.367 129 I HN 0.563 nan 8.210 nan 0.000 0.577 130 E N 5.199 125.459 120.200 0.101 0.000 2.263 130 E HA 0.279 4.608 4.350 -0.035 0.000 0.268 130 E C -0.078 176.552 176.600 0.051 0.000 0.884 130 E CA -0.435 56.020 56.400 0.091 0.000 0.766 130 E CB 1.938 31.691 29.700 0.089 0.000 1.196 130 E HN 0.491 nan 8.360 nan 0.000 0.416 131 E N 0.889 121.110 120.200 0.035 0.000 2.340 131 E HA 0.004 4.333 4.350 -0.035 0.000 0.194 131 E C 0.612 177.223 176.600 0.019 0.000 0.996 131 E CA 0.069 56.483 56.400 0.024 0.000 0.869 131 E CB 0.613 30.322 29.700 0.014 0.000 0.835 131 E HN 0.220 nan 8.360 nan 0.000 0.493 132 S N 0.183 115.893 115.700 0.018 0.000 2.572 132 S HA 0.019 4.468 4.470 -0.035 0.000 0.279 132 S C 1.344 175.958 174.600 0.023 0.000 1.341 132 S CA -0.483 57.727 58.200 0.017 0.000 1.043 132 S CB 1.347 64.555 63.200 0.013 0.000 0.887 132 S HN -0.047 nan 8.310 nan 0.000 0.516 133 V N 4.358 124.284 119.914 0.021 0.000 2.626 133 V HA -0.028 4.071 4.120 -0.035 0.000 0.252 133 V C 0.639 176.750 176.094 0.028 0.000 1.067 133 V CA 0.938 63.253 62.300 0.024 0.000 1.081 133 V CB -0.172 31.663 31.823 0.021 0.000 0.686 133 V HN 0.689 nan 8.190 nan 0.000 0.468 134 V N 1.815 121.745 119.914 0.027 0.000 2.432 134 V HA 0.197 4.296 4.120 -0.035 0.000 0.271 134 V C 0.182 176.292 176.094 0.026 0.000 1.046 134 V CA -0.114 62.202 62.300 0.027 0.000 0.945 134 V CB 1.173 33.011 31.823 0.025 0.000 0.992 134 V HN 0.432 nan 8.190 nan 0.000 0.471 135 M N 5.681 125.299 119.600 0.030 0.000 2.238 135 M HA 0.201 4.660 4.480 -0.035 0.000 0.350 135 M C 0.825 177.139 176.300 0.023 0.000 1.321 135 M CA 0.550 55.868 55.300 0.031 0.000 1.097 135 M CB 0.850 33.484 32.600 0.056 0.000 1.713 135 M HN 1.016 nan 8.290 nan 0.000 0.455 136 T N -0.094 114.486 114.554 0.043 0.000 2.977 136 T HA 0.117 4.446 4.350 -0.035 0.000 0.152 136 T C 1.548 176.308 174.700 0.101 0.000 0.867 136 T CA 0.283 62.410 62.100 0.045 0.000 0.917 136 T CB -0.674 68.212 68.868 0.029 0.000 2.051 136 T HN 0.775 nan 8.240 nan 0.000 0.350 137 H N 2.119 121.163 119.070 -0.044 0.000 2.518 137 H HA 0.070 4.583 4.556 -0.072 0.000 0.289 137 H C 1.977 177.267 175.328 -0.063 0.000 1.051 137 H CA 1.863 57.893 56.048 -0.030 0.000 1.280 137 H CB -0.952 28.791 29.762 -0.032 0.000 1.380 137 H HN 0.563 nan 8.280 nan 0.000 0.566 138 S N -0.143 115.308 115.700 -0.415 0.000 2.423 138 S HA -0.137 4.312 4.470 -0.035 0.000 0.231 138 S C 2.061 176.264 174.600 -0.662 0.000 1.014 138 S CA 0.513 58.272 58.200 -0.736 0.000 0.965 138 S CB -0.972 61.741 63.200 -0.811 0.000 0.785 138 S HN 0.377 nan 8.310 nan 0.000 0.495 139 F N 3.911 123.629 119.950 -0.386 0.000 2.075 139 F HA -0.128 4.392 4.527 -0.011 0.000 0.297 139 F C 2.785 178.568 175.800 -0.027 0.000 1.113 139 F CA 2.152 60.041 58.000 -0.186 0.000 1.218 139 F CB -1.007 37.934 39.000 -0.099 0.000 0.984 139 F HN 0.388 nan 8.300 nan 0.000 0.472 140 T N -2.774 111.970 114.554 0.317 0.000 2.867 140 T HA -0.107 4.222 4.350 -0.035 0.000 0.268 140 T C 2.116 176.970 174.700 0.256 0.000 1.057 140 T CA 1.319 63.605 62.100 0.311 0.000 1.136 140 T CB -0.752 68.257 68.868 0.235 0.000 0.874 140 T HN 0.226 nan 8.240 nan 0.000 0.466 141 S N 1.185 116.957 115.700 0.119 0.000 2.355 141 S HA 0.073 4.522 4.470 -0.035 0.000 0.222 141 S C 1.602 176.386 174.600 0.307 0.000 1.031 141 S CA 0.723 59.018 58.200 0.159 0.000 0.993 141 S CB -0.500 62.698 63.200 -0.003 0.000 0.859 141 S HN 0.386 nan 8.310 nan 0.000 0.453 142 F N 0.852 120.833 119.950 0.051 0.000 2.102 142 F HA -0.056 4.471 4.527 -0.001 0.000 0.298 142 F C 2.255 178.087 175.800 0.053 0.000 1.105 142 F CA 0.277 58.286 58.000 0.016 0.000 1.239 142 F CB -1.510 37.448 39.000 -0.070 0.000 0.991 142 F HN 0.221 nan 8.300 nan 0.000 0.474 143 Y N -0.228 120.155 120.300 0.139 0.000 2.128 143 Y HA -0.310 4.219 4.550 -0.035 0.000 0.284 143 Y C 2.522 178.514 175.900 0.154 0.000 1.154 143 Y CA 1.536 59.680 58.100 0.074 0.000 1.149 143 Y CB -1.067 37.413 38.460 0.034 0.000 0.976 143 Y HN 0.003 nan 8.280 nan 0.000 0.505 144 F N 0.342 120.276 119.950 -0.027 0.000 2.134 144 F HA -0.103 4.404 4.527 -0.033 0.000 0.299 144 F C 2.362 178.064 175.800 -0.163 0.000 1.097 144 F CA 1.415 59.328 58.000 -0.145 0.000 1.264 144 F CB -1.011 37.983 39.000 -0.010 0.000 1.001 144 F HN 0.092 nan 8.300 nan 0.000 0.479 145 A N -0.627 122.145 122.820 -0.080 0.000 1.883 145 A HA -0.284 4.015 4.320 -0.035 0.000 0.217 145 A C 2.176 179.616 177.584 -0.240 0.000 1.186 145 A CA 1.895 53.843 52.037 -0.149 0.000 0.624 145 A CB -1.715 17.321 19.000 0.059 0.000 0.822 145 A HN 0.576 nan 8.150 nan 0.000 0.444 146 Y N -0.421 119.726 120.300 -0.256 0.000 2.200 146 Y HA -0.096 4.432 4.550 -0.036 0.000 0.290 146 Y C 2.057 177.728 175.900 -0.383 0.000 1.137 146 Y CA 1.558 59.507 58.100 -0.252 0.000 1.163 146 Y CB -0.223 38.141 38.460 -0.160 0.000 0.988 146 Y HN 0.257 nan 8.280 nan 0.000 0.518 147 L N 0.458 121.425 121.223 -0.428 0.000 2.042 147 L HA -0.265 4.054 4.340 -0.035 0.000 0.210 147 L C 2.202 178.676 176.870 -0.659 0.000 1.076 147 L CA 1.898 56.416 54.840 -0.536 0.000 0.749 147 L CB -0.945 40.716 42.059 -0.662 0.000 0.893 147 L HN 0.259 nan 8.230 nan 0.000 0.432 148 Q N -0.843 118.393 119.800 -0.940 0.000 2.050 148 Q HA -0.213 4.106 4.340 -0.035 0.000 0.202 148 Q C 2.307 177.661 176.000 -1.077 0.000 0.980 148 Q CA 1.861 56.880 55.803 -1.306 0.000 0.840 148 Q CB -0.662 26.773 28.738 -2.171 0.000 0.898 148 Q HN 0.491 nan 8.270 nan 0.000 0.424 149 L N 0.573 121.350 121.223 -0.743 0.000 2.083 149 L HA -0.147 4.172 4.340 -0.035 0.000 0.209 149 L C 2.168 178.796 176.870 -0.404 0.000 1.083 149 L CA 1.177 55.833 54.840 -0.308 0.000 0.752 149 L CB -0.638 41.233 42.059 -0.314 0.000 0.899 149 L HN 0.166 nan 8.230 nan 0.000 0.433 150 L N -0.586 120.244 121.223 -0.654 0.000 2.027 150 L HA -0.150 4.169 4.340 -0.035 0.000 0.206 150 L C 2.681 179.192 176.870 -0.598 0.000 1.074 150 L CA 1.609 56.023 54.840 -0.710 0.000 0.745 150 L CB -0.528 41.144 42.059 -0.647 0.000 0.898 150 L HN 0.193 nan 8.230 nan 0.000 0.433 151 R N -1.865 118.353 120.500 -0.470 0.000 2.083 151 R HA -0.239 4.080 4.340 -0.035 0.000 0.237 151 R C 2.297 178.506 176.300 -0.152 0.000 1.137 151 R CA 1.974 57.857 56.100 -0.361 0.000 0.951 151 R CB -0.873 29.226 30.300 -0.335 0.000 0.851 151 R HN 0.392 nan 8.270 nan 0.000 0.434 152 Y N 1.502 121.674 120.300 -0.213 0.000 2.128 152 Y HA -0.228 4.301 4.550 -0.035 0.000 0.284 152 Y C 2.396 178.274 175.900 -0.037 0.000 1.154 152 Y CA 1.668 59.739 58.100 -0.047 0.000 1.149 152 Y CB -0.229 38.308 38.460 0.129 0.000 0.976 152 Y HN -0.056 nan 8.280 nan 0.000 0.505 153 S N -0.872 114.816 115.700 -0.020 0.000 2.399 153 S HA -0.170 4.279 4.470 -0.035 0.000 0.231 153 S C 1.092 175.785 174.600 0.155 0.000 1.022 153 S CA 1.074 59.265 58.200 -0.014 0.000 0.983 153 S CB -0.453 62.723 63.200 -0.040 0.000 0.803 153 S HN 0.480 nan 8.310 nan 0.000 0.480 154 Y N 0.920 121.136 120.300 -0.141 0.000 2.470 154 Y HA 0.346 4.877 4.550 -0.032 0.000 0.284 154 Y C 1.716 177.535 175.900 -0.136 0.000 1.188 154 Y CA -0.939 57.087 58.100 -0.124 0.000 1.269 154 Y CB -0.769 37.618 38.460 -0.121 0.000 1.094 154 Y HN 0.300 nan 8.280 nan 0.000 0.518 155 G N 0.611 109.396 108.800 -0.026 0.000 2.160 155 G HA2 -0.273 3.666 3.960 -0.035 0.000 0.251 155 G HA3 -0.273 3.666 3.960 -0.035 0.000 0.251 155 G C -0.055 174.813 174.900 -0.053 0.000 1.008 155 G CA 0.178 45.231 45.100 -0.078 0.000 0.724 155 G HN 0.295 nan 8.290 nan 0.000 0.514 156 L N 0.914 122.105 121.223 -0.054 0.000 2.352 156 L HA 0.572 4.892 4.340 -0.035 0.000 0.269 156 L C -1.251 175.606 176.870 -0.022 0.000 1.034 156 L CA -2.417 52.391 54.840 -0.053 0.000 0.806 156 L CB 1.212 43.196 42.059 -0.125 0.000 1.244 156 L HN -0.037 nan 8.230 nan 0.000 0.447 157 P HA 0.172 nan 4.420 nan 0.000 0.272 157 P C -2.680 174.632 177.300 0.020 0.000 1.230 157 P CA -1.213 61.905 63.100 0.029 0.000 0.788 157 P CB -0.070 31.646 31.700 0.028 0.000 0.949 158 P HA 0.217 nan 4.420 nan 0.000 0.275 158 P C -0.148 177.160 177.300 0.014 0.000 1.228 158 P CA -0.137 62.972 63.100 0.016 0.000 0.786 158 P CB 0.837 32.601 31.700 0.108 0.000 0.927 159 L N 2.095 123.307 121.223 -0.018 0.000 2.453 159 L HA 0.244 4.563 4.340 -0.035 0.000 0.261 159 L C 1.343 178.305 176.870 0.154 0.000 1.179 159 L CA -0.418 54.474 54.840 0.087 0.000 0.813 159 L CB 0.044 42.205 42.059 0.169 0.000 1.110 159 L HN 0.430 nan 8.230 nan 0.000 0.466 160 N N 1.028 119.812 118.700 0.139 0.000 2.439 160 N HA 0.148 4.867 4.740 -0.035 0.000 0.243 160 N C 0.515 176.092 175.510 0.112 0.000 1.088 160 N CA 0.118 53.237 53.050 0.115 0.000 0.940 160 N CB 1.664 40.192 38.487 0.068 0.000 1.180 160 N HN 0.749 nan 8.380 nan 0.000 0.505 161 A N 3.682 126.604 122.820 0.169 0.000 1.908 161 A HA -0.109 4.190 4.320 -0.035 0.000 0.218 161 A C 1.978 179.521 177.584 -0.068 0.000 1.181 161 A CA 1.958 54.020 52.037 0.042 0.000 0.627 161 A CB -1.022 18.099 19.000 0.201 0.000 0.818 161 A HN 0.670 nan 8.150 nan 0.000 0.445 162 G N -0.777 108.023 108.800 -0.001 0.000 2.442 162 G HA2 -0.270 3.669 3.960 -0.035 0.000 0.219 162 G HA3 -0.270 3.669 3.960 -0.035 0.000 0.219 162 G C 1.492 176.374 174.900 -0.030 0.000 1.141 162 G CA 1.146 46.238 45.100 -0.015 0.000 0.763 162 G HN 0.680 nan 8.290 nan 0.000 0.554 163 E N -0.100 120.089 120.200 -0.019 0.000 2.072 163 E HA -0.045 4.284 4.350 -0.035 0.000 0.191 163 E C 2.494 179.068 176.600 -0.042 0.000 0.985 163 E CA 0.514 56.904 56.400 -0.016 0.000 0.801 163 E CB -0.139 29.566 29.700 0.007 0.000 0.750 163 E HN 0.524 nan 8.360 nan 0.000 0.452 164 I N 0.289 120.806 120.570 -0.089 0.000 2.315 164 I HA -0.216 3.933 4.170 -0.035 0.000 0.248 164 I C 2.655 178.681 176.117 -0.152 0.000 1.117 164 I CA 0.766 61.980 61.300 -0.142 0.000 1.404 164 I CB -0.273 37.545 38.000 -0.304 0.000 1.071 164 I HN 0.125 nan 8.210 nan 0.000 0.419 165 S N 0.955 116.555 115.700 -0.168 0.000 2.368 165 S HA -0.263 4.186 4.470 -0.035 0.000 0.225 165 S C 2.155 176.718 174.600 -0.062 0.000 1.030 165 S CA 1.772 59.902 58.200 -0.116 0.000 0.999 165 S CB -0.180 62.964 63.200 -0.093 0.000 0.844 165 S HN 0.348 nan 8.310 nan 0.000 0.459 166 K N 0.572 120.943 120.400 -0.049 0.000 2.097 166 K HA -0.032 4.267 4.320 -0.035 0.000 0.206 166 K C 2.137 178.722 176.600 -0.024 0.000 1.049 166 K CA 1.204 57.474 56.287 -0.030 0.000 0.933 166 K CB -0.546 31.941 32.500 -0.022 0.000 0.717 166 K HN 0.391 nan 8.250 nan 0.000 0.442 167 A N 0.821 123.624 122.820 -0.027 0.000 1.908 167 A HA -0.184 4.115 4.320 -0.035 0.000 0.218 167 A C 2.190 179.767 177.584 -0.011 0.000 1.181 167 A CA 2.384 54.412 52.037 -0.015 0.000 0.627 167 A CB -1.245 17.748 19.000 -0.011 0.000 0.818 167 A HN 0.660 nan 8.150 nan 0.000 0.445 168 T N -2.259 112.284 114.554 -0.018 0.000 2.995 168 T HA -0.055 4.274 4.350 -0.035 0.000 0.269 168 T C 1.464 176.163 174.700 -0.001 0.000 1.091 168 T CA 1.327 63.423 62.100 -0.007 0.000 1.128 168 T CB -0.331 68.532 68.868 -0.008 0.000 0.891 168 T HN 0.642 nan 8.240 nan 0.000 0.492 169 E N 0.905 121.099 120.200 -0.009 0.000 2.150 169 E HA -0.069 4.260 4.350 -0.035 0.000 0.193 169 E C 2.278 178.876 176.600 -0.003 0.000 0.985 169 E CA 0.670 57.065 56.400 -0.010 0.000 0.814 169 E CB 0.015 29.704 29.700 -0.018 0.000 0.752 169 E HN 0.336 nan 8.360 nan 0.000 0.466 170 K N 0.614 121.015 120.400 0.003 0.000 2.097 170 K HA -0.017 4.282 4.320 -0.035 0.000 0.205 170 K C 2.272 178.929 176.600 0.095 0.000 1.050 170 K CA 0.726 57.022 56.287 0.015 0.000 0.938 170 K CB -0.325 32.187 32.500 0.020 0.000 0.718 170 K HN -0.033 nan 8.250 nan 0.000 0.442 171 S N 1.777 117.533 115.700 0.093 0.000 2.368 171 S HA -0.064 4.385 4.470 -0.035 0.000 0.225 171 S C 2.039 176.740 174.600 0.168 0.000 1.030 171 S CA 0.974 59.255 58.200 0.136 0.000 0.999 171 S CB -0.268 62.947 63.200 0.024 0.000 0.844 171 S HN 0.208 nan 8.310 nan 0.000 0.459 172 L N 1.284 122.555 121.223 0.080 0.000 2.265 172 L HA -0.080 4.239 4.340 -0.035 0.000 0.215 172 L C 2.241 179.141 176.870 0.049 0.000 1.117 172 L CA 0.969 55.845 54.840 0.060 0.000 0.782 172 L CB -0.583 41.487 42.059 0.018 0.000 0.914 172 L HN 0.352 nan 8.230 nan 0.000 0.441 173 E N -0.734 119.470 120.200 0.007 0.000 2.409 173 E HA -0.185 4.144 4.350 -0.035 0.000 0.198 173 E C 1.193 177.704 176.600 -0.148 0.000 1.024 173 E CA 0.790 57.130 56.400 -0.100 0.000 0.861 173 E CB 0.042 29.625 29.700 -0.196 0.000 0.788 173 E HN 0.527 nan 8.360 nan 0.000 0.521 174 Y N 0.683 120.975 120.300 -0.013 0.000 2.471 174 Y HA 0.006 4.532 4.550 -0.040 0.000 0.286 174 Y C 2.037 177.970 175.900 0.056 0.000 1.188 174 Y CA 0.188 58.299 58.100 0.017 0.000 1.286 174 Y CB 0.081 38.545 38.460 0.008 0.000 1.072 174 Y HN 0.078 nan 8.280 nan 0.000 0.517 175 E N 1.172 121.456 120.200 0.141 0.000 2.070 175 E HA -0.331 3.998 4.350 -0.035 0.000 0.197 175 E C 2.379 178.971 176.600 -0.015 0.000 1.004 175 E CA 1.677 58.135 56.400 0.096 0.000 0.805 175 E CB -0.016 29.742 29.700 0.096 0.000 0.744 175 E HN 0.469 nan 8.360 nan 0.000 0.451 176 R N -0.779 119.716 120.500 -0.007 0.000 2.073 176 R HA -0.220 4.099 4.340 -0.035 0.000 0.234 176 R C 2.402 178.692 176.300 -0.017 0.000 1.134 176 R CA 1.723 57.793 56.100 -0.051 0.000 0.952 176 R CB -0.589 29.701 30.300 -0.017 0.000 0.850 176 R HN 0.303 nan 8.270 nan 0.000 0.433 177 Y N 1.124 121.397 120.300 -0.045 0.000 2.128 177 Y HA -0.210 4.315 4.550 -0.042 0.000 0.284 177 Y C 1.937 177.797 175.900 -0.067 0.000 1.154 177 Y CA 2.014 60.107 58.100 -0.012 0.000 1.149 177 Y CB -0.188 38.343 38.460 0.117 0.000 0.976 177 Y HN 0.060 nan 8.280 nan 0.000 0.505 178 I N -0.264 120.330 120.570 0.040 0.000 2.226 178 I HA -0.311 3.838 4.170 -0.035 0.000 0.245 178 I C 2.702 178.692 176.117 -0.211 0.000 1.100 178 I CA 1.656 62.912 61.300 -0.073 0.000 1.374 178 I CB -0.465 37.577 38.000 0.069 0.000 1.057 178 I HN 0.129 nan 8.210 nan 0.000 0.413 179 R N 1.332 121.610 120.500 -0.370 0.000 2.091 179 R HA -0.201 4.118 4.340 -0.035 0.000 0.238 179 R C 2.057 178.170 176.300 -0.312 0.000 1.136 179 R CA 1.746 57.497 56.100 -0.581 0.000 0.959 179 R CB -0.136 29.623 30.300 -0.902 0.000 0.856 179 R HN 0.412 nan 8.270 nan 0.000 0.437 180 E N 0.135 120.174 120.200 -0.269 0.000 2.204 180 E HA -0.164 4.165 4.350 -0.035 0.000 0.194 180 E C 2.030 178.479 176.600 -0.252 0.000 0.989 180 E CA 1.125 57.396 56.400 -0.217 0.000 0.824 180 E CB -0.045 29.546 29.700 -0.182 0.000 0.756 180 E HN 0.467 nan 8.360 nan 0.000 0.477 181 I N 0.636 120.975 120.570 -0.384 0.000 2.202 181 I HA -0.233 3.916 4.170 -0.035 0.000 0.242 181 I C 2.329 178.359 176.117 -0.144 0.000 1.091 181 I CA 0.764 61.781 61.300 -0.471 0.000 1.368 181 I CB -0.157 37.415 38.000 -0.715 0.000 1.058 181 I HN -0.023 nan 8.210 nan 0.000 0.410 182 V N 0.874 120.736 119.914 -0.088 0.000 2.407 182 V HA -0.263 3.836 4.120 -0.035 0.000 0.248 182 V C 2.217 178.274 176.094 -0.061 0.000 1.055 182 V CA 1.871 64.163 62.300 -0.014 0.000 1.049 182 V CB -0.681 31.136 31.823 -0.009 0.000 0.662 182 V HN 0.462 nan 8.190 nan 0.000 0.455 183 E N 0.393 120.549 120.200 -0.073 0.000 2.285 183 E HA -0.111 4.219 4.350 -0.035 0.000 0.194 183 E C 2.246 178.835 176.600 -0.018 0.000 0.997 183 E CA 1.317 57.684 56.400 -0.056 0.000 0.845 183 E CB -0.076 29.586 29.700 -0.064 0.000 0.782 183 E HN 0.770 nan 8.360 nan 0.000 0.491 184 S N 0.057 115.764 115.700 0.012 0.000 2.475 184 S HA 0.020 4.469 4.470 -0.035 0.000 0.224 184 S C 0.435 175.161 174.600 0.209 0.000 1.042 184 S CA -0.371 57.878 58.200 0.081 0.000 0.935 184 S CB 0.127 63.371 63.200 0.074 0.000 0.801 184 S HN 0.151 nan 8.310 nan 0.000 0.509 185 F N 3.527 123.508 119.950 0.051 0.000 2.366 185 F HA 0.512 5.017 4.527 -0.037 0.000 0.366 185 F C -0.653 175.227 175.800 0.134 0.000 1.096 185 F CA -2.166 55.912 58.000 0.130 0.000 1.060 185 F CB 1.236 40.370 39.000 0.224 0.000 1.282 185 F HN -0.032 nan 8.300 nan 0.000 0.450 186 D N 7.272 127.556 120.400 -0.193 0.000 2.608 186 D HA 0.064 4.683 4.640 -0.035 0.000 0.224 186 D C -0.121 175.842 176.300 -0.562 0.000 1.123 186 D CA -0.210 53.572 54.000 -0.363 0.000 1.030 186 D CB -0.797 39.893 40.800 -0.182 0.000 1.093 186 D HN 0.244 nan 8.370 nan 0.000 0.497 187 F N -0.288 119.165 119.950 -0.828 0.000 2.506 187 F HA 0.249 4.751 4.527 -0.043 0.000 0.351 187 F C 1.187 176.932 175.800 -0.092 0.000 1.136 187 F CA -0.421 57.170 58.000 -0.682 0.000 1.298 187 F CB 0.644 39.281 39.000 -0.605 0.000 1.145 187 F HN -0.045 nan 8.300 nan 0.000 0.593 188 Q N 1.307 121.147 119.800 0.067 0.000 2.378 188 Q HA 0.130 4.449 4.340 -0.035 0.000 0.216 188 Q C -0.403 175.458 176.000 -0.231 0.000 0.892 188 Q CA 0.307 56.115 55.803 0.009 0.000 0.931 188 Q CB -0.065 28.649 28.738 -0.040 0.000 1.086 188 Q HN 0.900 nan 8.270 nan 0.000 0.528 189 N N -0.305 118.347 118.700 -0.080 0.000 2.825 189 N HA 0.452 5.171 4.740 -0.035 0.000 0.253 189 N C -1.408 174.109 175.510 0.013 0.000 1.426 189 N CA -0.677 52.162 53.050 -0.352 0.000 0.851 189 N CB 1.860 39.682 38.487 -1.109 0.000 1.470 189 N HN 0.008 nan 8.380 nan 0.000 0.517 190 I N -0.393 120.133 120.570 -0.074 0.000 2.918 190 I HA 0.561 4.710 4.170 -0.035 0.000 0.301 190 I C -1.599 174.361 176.117 -0.262 0.000 1.312 190 I CA -0.966 60.219 61.300 -0.191 0.000 1.007 190 I CB 2.066 39.965 38.000 -0.168 0.000 1.281 190 I HN 0.580 nan 8.210 nan 0.000 0.440 191 I N 6.006 126.334 120.570 -0.403 0.000 2.499 191 I HA 0.374 4.523 4.170 -0.035 0.000 0.288 191 I C -1.350 174.517 176.117 -0.416 0.000 1.048 191 I CA -0.418 60.723 61.300 -0.264 0.000 1.062 191 I CB 1.857 39.758 38.000 -0.164 0.000 1.238 191 I HN 0.315 nan 8.210 nan 0.000 0.426 192 F N 6.263 126.149 119.950 -0.105 0.000 2.421 192 F HA 0.612 5.129 4.527 -0.017 0.000 0.337 192 F C -0.152 175.603 175.800 -0.075 0.000 1.105 192 F CA -0.496 57.438 58.000 -0.110 0.000 1.049 192 F CB 1.379 40.301 39.000 -0.129 0.000 1.139 192 F HN 0.103 nan 8.300 nan 0.000 0.479 193 L N 2.503 123.789 121.223 0.104 0.000 2.386 193 L HA 0.939 5.258 4.340 -0.035 0.000 0.271 193 L C -0.084 176.814 176.870 0.046 0.000 0.993 193 L CA -0.723 54.160 54.840 0.071 0.000 0.819 193 L CB 2.175 44.245 42.059 0.019 0.000 1.294 193 L HN 0.768 nan 8.230 nan 0.000 0.414 194 G N 0.334 109.165 108.800 0.051 0.000 2.667 194 G HA2 0.489 4.428 3.960 -0.035 0.000 0.294 194 G HA3 0.489 4.428 3.960 -0.035 0.000 0.294 194 G C -2.041 172.887 174.900 0.046 0.000 1.467 194 G CA -0.332 44.776 45.100 0.014 0.000 0.852 194 G HN 0.430 nan 8.290 nan 0.000 0.521 195 S N -0.540 115.175 115.700 0.024 0.000 2.566 195 S HA 0.822 5.271 4.470 -0.035 0.000 0.298 195 S C 1.018 175.650 174.600 0.053 0.000 1.083 195 S CA 1.265 59.494 58.200 0.048 0.000 0.978 195 S CB 1.082 64.334 63.200 0.088 0.000 1.073 195 S HN 2.651 nan 8.310 nan 0.000 0.491 196 G N 3.061 111.902 108.800 0.068 0.000 2.583 196 G HA2 -0.265 3.674 3.960 -0.035 0.000 0.292 196 G HA3 -0.265 3.674 3.960 -0.035 0.000 0.292 196 G C 0.785 175.710 174.900 0.040 0.000 1.203 196 G CA 0.420 45.553 45.100 0.055 0.000 0.987 196 G HN 0.934 nan 8.290 nan 0.000 0.554 197 L N 0.412 121.630 121.223 -0.008 0.000 2.261 197 L HA 0.022 4.341 4.340 -0.035 0.000 0.216 197 L C 2.803 179.604 176.870 -0.115 0.000 1.114 197 L CA 1.010 55.817 54.840 -0.055 0.000 0.777 197 L CB -0.455 41.570 42.059 -0.056 0.000 0.910 197 L HN 0.415 nan 8.230 nan 0.000 0.440 198 L N -1.769 119.380 121.223 -0.123 0.000 2.554 198 L HA -0.149 4.170 4.340 -0.035 0.000 0.226 198 L C 2.348 179.157 176.870 -0.102 0.000 1.137 198 L CA 0.128 54.847 54.840 -0.201 0.000 0.863 198 L CB -0.363 41.525 42.059 -0.286 0.000 0.985 198 L HN 0.233 nan 8.230 nan 0.000 0.451 199 Y N 2.051 122.258 120.300 -0.154 0.000 2.184 199 Y HA -0.047 4.486 4.550 -0.029 0.000 0.290 199 Y C -0.642 175.130 175.900 -0.214 0.000 1.129 199 Y CA 0.596 58.607 58.100 -0.149 0.000 1.144 199 Y CB -1.393 37.012 38.460 -0.092 0.000 0.995 199 Y HN 0.089 nan 8.280 nan 0.000 0.513 200 P HA -0.136 nan 4.420 nan 0.000 0.220 200 P C 1.945 178.973 177.300 -0.454 0.000 1.148 200 P CA 1.654 64.445 63.100 -0.515 0.000 0.803 200 P CB 0.046 31.597 31.700 -0.248 0.000 0.782 201 V N 0.018 119.724 119.914 -0.347 0.000 2.427 201 V HA -0.205 3.894 4.120 -0.035 0.000 0.248 201 V C 2.403 178.232 176.094 -0.441 0.000 1.051 201 V CA 2.111 64.191 62.300 -0.367 0.000 1.048 201 V CB -1.620 30.026 31.823 -0.296 0.000 0.666 201 V HN 0.101 nan 8.190 nan 0.000 0.456 202 A N -0.194 122.398 122.820 -0.381 0.000 1.930 202 A HA -0.110 4.189 4.320 -0.035 0.000 0.217 202 A C 2.205 179.477 177.584 -0.520 0.000 1.175 202 A CA 1.526 53.362 52.037 -0.334 0.000 0.627 202 A CB -0.450 18.492 19.000 -0.096 0.000 0.815 202 A HN 0.492 nan 8.150 nan 0.000 0.443 203 L N -0.856 119.922 121.223 -0.741 0.000 2.017 203 L HA -0.197 4.122 4.340 -0.035 0.000 0.208 203 L C 2.680 178.973 176.870 -0.962 0.000 1.073 203 L CA 1.813 56.015 54.840 -1.063 0.000 0.745 203 L CB -0.446 40.542 42.059 -1.785 0.000 0.894 203 L HN 0.508 nan 8.230 nan 0.000 0.432 204 E N 0.582 120.322 120.200 -0.768 0.000 2.072 204 E HA -0.196 4.133 4.350 -0.035 0.000 0.191 204 E C 2.101 178.419 176.600 -0.471 0.000 0.985 204 E CA 1.489 57.629 56.400 -0.434 0.000 0.801 204 E CB -0.122 29.214 29.700 -0.607 0.000 0.750 204 E HN 0.346 nan 8.360 nan 0.000 0.452 205 A N 0.062 122.483 122.820 -0.665 0.000 1.908 205 A HA -0.203 4.096 4.320 -0.035 0.000 0.218 205 A C 2.482 179.522 177.584 -0.906 0.000 1.181 205 A CA 2.070 53.555 52.037 -0.919 0.000 0.627 205 A CB -1.137 16.989 19.000 -1.458 0.000 0.818 205 A HN 0.347 nan 8.150 nan 0.000 0.445 206 S N -0.969 114.313 115.700 -0.696 0.000 2.383 206 S HA -0.121 4.328 4.470 -0.035 0.000 0.227 206 S C 1.888 176.479 174.600 -0.016 0.000 1.026 206 S CA 1.446 59.555 58.200 -0.151 0.000 0.981 206 S CB -0.403 62.783 63.200 -0.024 0.000 0.818 206 S HN 0.466 nan 8.310 nan 0.000 0.472 207 L N 1.811 123.005 121.223 -0.048 0.000 2.093 207 L HA 0.065 4.384 4.340 -0.035 0.000 0.208 207 L C 2.103 178.996 176.870 0.038 0.000 1.085 207 L CA 1.763 56.652 54.840 0.081 0.000 0.755 207 L CB -0.690 41.497 42.059 0.214 0.000 0.904 207 L HN 0.090 nan 8.230 nan 0.000 0.435 208 K N -0.891 119.477 120.400 -0.054 0.000 2.057 208 K HA -0.187 4.112 4.320 -0.035 0.000 0.207 208 K C 2.081 178.693 176.600 0.021 0.000 1.049 208 K CA 1.814 58.076 56.287 -0.042 0.000 0.931 208 K CB -0.667 31.763 32.500 -0.117 0.000 0.714 208 K HN 0.319 nan 8.250 nan 0.000 0.440 209 M N 1.603 121.240 119.600 0.061 0.000 2.175 209 M HA -0.094 4.365 4.480 -0.035 0.000 0.264 209 M C 1.993 178.411 176.300 0.197 0.000 1.063 209 M CA 1.628 57.019 55.300 0.152 0.000 1.119 209 M CB -0.150 32.644 32.600 0.322 0.000 1.377 209 M HN 0.004 nan 8.290 nan 0.000 0.415 210 K N -0.301 120.221 120.400 0.203 0.000 2.026 210 K HA -0.180 4.119 4.320 -0.035 0.000 0.208 210 K C 1.801 178.489 176.600 0.147 0.000 1.048 210 K CA 1.922 58.335 56.287 0.210 0.000 0.929 210 K CB -0.089 32.522 32.500 0.184 0.000 0.713 210 K HN 0.502 nan 8.250 nan 0.000 0.439 211 E N 0.059 120.321 120.200 0.104 0.000 2.028 211 E HA -0.145 4.184 4.350 -0.035 0.000 0.190 211 E C 2.168 178.796 176.600 0.045 0.000 0.984 211 E CA 1.261 57.703 56.400 0.071 0.000 0.800 211 E CB -0.047 29.688 29.700 0.057 0.000 0.758 211 E HN 0.306 nan 8.360 nan 0.000 0.448 212 M N 0.177 119.798 119.600 0.035 0.000 2.132 212 M HA -0.084 4.375 4.480 -0.035 0.000 0.263 212 M C 2.242 178.528 176.300 -0.023 0.000 1.065 212 M CA 1.017 56.317 55.300 0.001 0.000 1.122 212 M CB 0.049 32.646 32.600 -0.006 0.000 1.365 212 M HN -0.042 nan 8.290 nan 0.000 0.411 213 S N -0.359 115.347 115.700 0.010 0.000 2.539 213 S HA 0.205 4.654 4.470 -0.035 0.000 0.221 213 S C 0.629 175.308 174.600 0.131 0.000 0.987 213 S CA -0.349 57.855 58.200 0.007 0.000 0.929 213 S CB 0.026 63.151 63.200 -0.125 0.000 0.832 213 S HN 0.371 nan 8.310 nan 0.000 0.492 214 I N 1.764 122.414 120.570 0.133 0.000 6.697 214 I HA -0.221 3.928 4.170 -0.035 0.000 0.126 214 I C -0.256 176.009 176.117 0.247 0.000 1.764 214 I CA 0.623 62.005 61.300 0.138 0.000 2.245 214 I CB -2.760 35.273 38.000 0.054 0.000 3.404 214 I HN 0.317 nan 8.210 nan 0.000 0.228 215 F N 1.387 121.393 119.950 0.093 0.000 2.497 215 F HA 0.581 5.091 4.527 -0.027 0.000 0.331 215 F C 0.100 176.052 175.800 0.255 0.000 1.060 215 F CA -0.837 57.253 58.000 0.150 0.000 0.989 215 F CB 1.207 40.291 39.000 0.141 0.000 1.245 215 F HN 0.185 nan 8.300 nan 0.000 0.486 216 W N 4.886 125.924 121.300 -0.437 0.000 2.422 216 W HA 0.466 5.104 4.660 -0.038 0.000 0.349 216 W C -0.958 175.545 176.519 -0.026 0.000 1.062 216 W CA -0.846 56.363 57.345 -0.227 0.000 1.497 216 W CB 0.143 29.406 29.460 -0.328 0.000 1.407 216 W HN 0.279 nan 8.180 nan 0.000 0.393 217 S N 4.699 120.692 115.700 0.487 0.000 2.536 217 S HA 0.658 5.107 4.470 -0.035 0.000 0.287 217 S C -0.958 173.827 174.600 0.309 0.000 1.101 217 S CA -0.467 57.959 58.200 0.377 0.000 0.950 217 S CB 1.412 64.888 63.200 0.460 0.000 1.056 217 S HN 0.499 nan 8.310 nan 0.000 0.481 218 E N 0.913 121.229 120.200 0.193 0.000 2.393 218 E HA 0.763 5.092 4.350 -0.035 0.000 0.273 218 E C -1.337 175.207 176.600 -0.093 0.000 0.918 218 E CA -1.181 55.244 56.400 0.042 0.000 0.773 218 E CB 2.196 31.975 29.700 0.132 0.000 1.275 218 E HN 0.694 nan 8.360 nan 0.000 0.451 219 A N 1.606 124.155 122.820 -0.451 0.000 2.455 219 A HA 0.737 5.036 4.320 -0.035 0.000 0.300 219 A C -1.937 175.231 177.584 -0.693 0.000 1.040 219 A CA -0.466 51.354 52.037 -0.360 0.000 0.697 219 A CB 0.799 19.656 19.000 -0.237 0.000 1.265 219 A HN 0.524 nan 8.150 nan 0.000 0.407 220 Y N 0.037 120.392 120.300 0.091 0.000 2.597 220 Y HA 0.545 5.077 4.550 -0.030 0.000 0.340 220 Y C -2.702 173.177 175.900 -0.035 0.000 1.097 220 Y CA -2.413 55.688 58.100 0.002 0.000 1.037 220 Y CB 1.851 40.195 38.460 -0.194 0.000 1.305 220 Y HN 0.428 nan 8.280 nan 0.000 0.463 221 P HA 0.109 nan 4.420 nan 0.000 0.271 221 P C 0.542 177.806 177.300 -0.059 0.000 1.220 221 P CA 0.487 63.408 63.100 -0.299 0.000 0.768 221 P CB 0.859 32.285 31.700 -0.458 0.000 0.848 222 T N 2.643 117.142 114.554 -0.090 0.000 2.442 222 T HA -0.284 4.045 4.350 -0.035 0.000 0.237 222 T C 1.136 175.688 174.700 -0.245 0.000 1.361 222 T CA 2.033 63.985 62.100 -0.246 0.000 1.127 222 T CB -1.221 67.307 68.868 -0.567 0.000 0.845 222 T HN 0.373 nan 8.240 nan 0.000 0.433 223 F N 1.271 121.319 119.950 0.164 0.000 2.661 223 F HA 0.157 4.666 4.527 -0.031 0.000 0.298 223 F C 2.421 178.352 175.800 0.217 0.000 1.137 223 F CA 0.052 58.161 58.000 0.182 0.000 1.454 223 F CB -0.451 38.707 39.000 0.263 0.000 1.103 223 F HN 0.105 nan 8.300 nan 0.000 0.577 224 E N 0.193 120.572 120.200 0.299 0.000 2.268 224 E HA -0.138 4.191 4.350 -0.035 0.000 0.195 224 E C 2.585 179.396 176.600 0.352 0.000 0.995 224 E CA 0.519 57.113 56.400 0.324 0.000 0.836 224 E CB -0.552 29.227 29.700 0.130 0.000 0.763 224 E HN 0.294 nan 8.360 nan 0.000 0.491 225 V N 1.239 121.272 119.914 0.198 0.000 2.568 225 V HA -0.260 3.839 4.120 -0.035 0.000 0.253 225 V C 2.071 178.278 176.094 0.188 0.000 1.072 225 V CA 1.594 63.997 62.300 0.172 0.000 1.084 225 V CB -0.247 31.734 31.823 0.264 0.000 0.676 225 V HN 0.201 nan 8.190 nan 0.000 0.469 226 R N -0.959 119.589 120.500 0.081 0.000 2.189 226 R HA -0.036 4.283 4.340 -0.035 0.000 0.223 226 R C 0.874 177.026 176.300 -0.247 0.000 1.092 226 R CA 0.634 56.642 56.100 -0.153 0.000 0.989 226 R CB -0.282 29.853 30.300 -0.274 0.000 0.876 226 R HN 0.635 nan 8.270 nan 0.000 0.457 227 H N 0.122 119.206 119.070 0.023 0.000 2.966 227 H HA 0.109 4.644 4.556 -0.036 0.000 0.217 227 H C 1.203 176.326 175.328 -0.342 0.000 1.906 227 H CA 0.776 56.774 56.048 -0.083 0.000 1.351 227 H CB 0.187 29.955 29.762 0.010 0.000 1.722 227 H HN 0.509 nan 8.280 nan 0.000 0.562 228 G N 0.859 109.512 108.800 -0.244 0.000 2.454 228 G HA2 -0.368 3.571 3.960 -0.035 0.000 0.225 228 G HA3 -0.368 3.571 3.960 -0.035 0.000 0.225 228 G C 0.989 175.715 174.900 -0.290 0.000 1.138 228 G CA 0.303 45.208 45.100 -0.325 0.000 0.667 228 G HN 0.433 nan 8.290 nan 0.000 0.512 229 F N 2.590 122.485 119.950 -0.091 0.000 2.161 229 F HA -0.022 4.486 4.527 -0.031 0.000 0.300 229 F C 2.689 178.492 175.800 0.006 0.000 1.089 229 F CA 2.052 59.978 58.000 -0.124 0.000 1.282 229 F CB -0.347 38.298 39.000 -0.592 0.000 1.010 229 F HN 0.526 nan 8.300 nan 0.000 0.485 230 K N 0.924 121.425 120.400 0.167 0.000 2.442 230 K HA 0.053 4.352 4.320 -0.035 0.000 0.198 230 K C 1.948 178.623 176.600 0.124 0.000 1.044 230 K CA 0.990 57.390 56.287 0.188 0.000 0.948 230 K CB -0.610 31.868 32.500 -0.037 0.000 0.762 230 K HN 0.184 nan 8.250 nan 0.000 0.472 231 A N 2.071 124.935 122.820 0.074 0.000 2.076 231 A HA -0.086 4.213 4.320 -0.035 0.000 0.220 231 A C 1.931 179.579 177.584 0.106 0.000 1.160 231 A CA 1.277 53.350 52.037 0.060 0.000 0.653 231 A CB -0.606 18.414 19.000 0.033 0.000 0.801 231 A HN 0.561 nan 8.150 nan 0.000 0.455 232 I N -3.107 117.556 120.570 0.155 0.000 3.810 232 I HA 0.498 4.647 4.170 -0.035 0.000 0.322 232 I C 0.652 176.781 176.117 0.020 0.000 1.288 232 I CA -0.517 60.870 61.300 0.144 0.000 1.143 232 I CB -0.523 37.653 38.000 0.293 0.000 1.012 232 I HN 0.127 nan 8.210 nan 0.000 0.423 233 A N 1.474 124.347 122.820 0.089 0.000 2.271 233 A HA 0.733 5.032 4.320 -0.035 0.000 0.317 233 A C -0.503 177.139 177.584 0.097 0.000 1.245 233 A CA -0.310 51.778 52.037 0.084 0.000 0.857 233 A CB 0.393 19.550 19.000 0.261 0.000 1.175 233 A HN 0.501 nan 8.150 nan 0.000 0.512 234 D N 0.799 121.234 120.400 0.058 0.000 3.225 234 D HA 0.207 4.826 4.640 -0.035 0.000 0.294 234 D C 0.900 177.257 176.300 0.097 0.000 1.306 234 D CA 0.069 54.113 54.000 0.073 0.000 1.019 234 D CB -0.085 40.749 40.800 0.056 0.000 1.344 234 D HN 0.277 nan 8.370 nan 0.000 0.615 235 E N 0.397 120.657 120.200 0.099 0.000 2.409 235 E HA -0.168 4.161 4.350 -0.035 0.000 0.198 235 E C 0.519 177.268 176.600 0.249 0.000 1.024 235 E CA 0.958 57.446 56.400 0.147 0.000 0.861 235 E CB -0.306 29.460 29.700 0.110 0.000 0.788 235 E HN 0.536 nan 8.360 nan 0.000 0.521 236 K N 0.556 121.053 120.400 0.163 0.000 2.372 236 K HA 0.159 4.458 4.320 -0.035 0.000 0.200 236 K C -0.155 176.502 176.600 0.095 0.000 1.022 236 K CA 0.093 56.450 56.287 0.117 0.000 1.125 236 K CB 0.770 33.291 32.500 0.034 0.000 0.855 236 K HN -0.037 nan 8.250 nan 0.000 0.524 237 T N 1.472 116.124 114.554 0.162 0.000 2.859 237 T HA 0.364 4.693 4.350 -0.035 0.000 0.281 237 T C -1.046 173.758 174.700 0.174 0.000 1.005 237 T CA -0.685 61.456 62.100 0.069 0.000 1.025 237 T CB 1.636 70.472 68.868 -0.054 0.000 0.977 237 T HN -0.058 nan 8.240 nan 0.000 0.458 238 L N 4.038 125.242 121.223 -0.032 0.000 2.313 238 L HA 0.697 5.016 4.340 -0.035 0.000 0.283 238 L C -1.043 175.607 176.870 -0.367 0.000 1.013 238 L CA -0.535 54.220 54.840 -0.141 0.000 0.816 238 L CB 1.271 42.958 42.059 -0.619 0.000 1.236 238 L HN 0.442 nan 8.230 nan 0.000 0.419 239 V N 5.934 125.633 119.914 -0.358 0.000 2.398 239 V HA 0.462 4.561 4.120 -0.035 0.000 0.286 239 V C -0.403 175.455 176.094 -0.393 0.000 1.026 239 V CA -0.661 61.337 62.300 -0.502 0.000 0.868 239 V CB 1.748 33.113 31.823 -0.764 0.000 0.982 239 V HN 0.521 nan 8.190 nan 0.000 0.443 240 V N 6.506 126.161 119.914 -0.432 0.000 2.311 240 V HA 0.371 4.470 4.120 -0.035 0.000 0.275 240 V C -0.304 175.719 176.094 -0.118 0.000 1.022 240 V CA -0.476 61.662 62.300 -0.270 0.000 0.830 240 V CB 1.354 32.962 31.823 -0.358 0.000 1.012 240 V HN 0.654 nan 8.190 nan 0.000 0.452 241 L N 7.063 128.249 121.223 -0.063 0.000 2.264 241 L HA 0.628 4.947 4.340 -0.035 0.000 0.289 241 L C -0.231 176.661 176.870 0.035 0.000 1.044 241 L CA 0.145 54.978 54.840 -0.012 0.000 0.807 241 L CB 1.141 43.199 42.059 -0.001 0.000 1.192 241 L HN 0.597 nan 8.230 nan 0.000 0.425 242 M N 6.460 126.086 119.600 0.044 0.000 2.114 242 M HA 0.564 5.023 4.480 -0.035 0.000 0.332 242 M C -1.140 175.148 176.300 -0.020 0.000 1.014 242 M CA -0.630 54.718 55.300 0.081 0.000 0.956 242 M CB 1.847 34.465 32.600 0.030 0.000 1.551 242 M HN 0.469 nan 8.290 nan 0.000 0.427 243 V N 3.439 123.368 119.914 0.024 0.000 2.817 243 V HA 0.229 4.328 4.120 -0.035 0.000 0.303 243 V C 0.161 176.271 176.094 0.027 0.000 1.151 243 V CA -0.244 62.016 62.300 -0.067 0.000 0.929 243 V CB 2.193 33.842 31.823 -0.290 0.000 1.030 243 V HN 1.019 nan 8.190 nan 0.000 0.427 244 E N 4.025 124.242 120.200 0.029 0.000 2.033 244 E HA 0.045 4.374 4.350 -0.035 0.000 0.189 244 E C 0.209 176.845 176.600 0.060 0.000 0.979 244 E CA 1.023 57.477 56.400 0.089 0.000 0.802 244 E CB 0.261 30.005 29.700 0.074 0.000 0.763 244 E HN 0.798 nan 8.360 nan 0.000 0.449 245 E N 2.211 122.442 120.200 0.052 0.000 2.437 245 E HA 0.264 4.593 4.350 -0.035 0.000 0.238 245 E C -2.440 174.228 176.600 0.113 0.000 0.969 245 E CA -1.977 54.470 56.400 0.078 0.000 0.759 245 E CB 1.738 31.494 29.700 0.093 0.000 1.283 245 E HN 0.266 nan 8.360 nan 0.000 0.416 246 P HA 0.144 nan 4.420 nan 0.000 0.274 246 P C -0.803 176.727 177.300 0.382 0.000 1.231 246 P CA -0.172 62.926 63.100 -0.003 0.000 0.790 246 P CB 0.551 32.172 31.700 -0.131 0.000 0.951 247 F N -1.154 119.083 119.950 0.478 0.000 2.814 247 F HA 0.538 5.043 4.527 -0.036 0.000 0.353 247 F C 1.420 177.403 175.800 0.304 0.000 1.177 247 F CA -1.220 56.950 58.000 0.284 0.000 1.036 247 F CB -0.487 38.609 39.000 0.161 0.000 1.455 247 F HN 0.119 nan 8.300 nan 0.000 0.520 248 E N 0.252 120.656 120.200 0.340 0.000 2.108 248 E HA -0.217 4.112 4.350 -0.035 0.000 0.203 248 E C 1.470 178.144 176.600 0.123 0.000 1.022 248 E CA 2.705 59.243 56.400 0.229 0.000 0.823 248 E CB -0.539 29.357 29.700 0.326 0.000 0.744 248 E HN 0.684 nan 8.360 nan 0.000 0.456 249 W N 0.430 121.436 121.300 -0.489 0.000 2.374 249 W HA -0.094 4.544 4.660 -0.037 0.000 0.288 249 W C 2.188 178.519 176.519 -0.313 0.000 1.218 249 W CA 1.437 58.449 57.345 -0.555 0.000 1.245 249 W CB -1.110 27.713 29.460 -1.063 0.000 1.126 249 W HN 0.360 nan 8.180 nan 0.000 0.545 250 H N -1.256 117.798 119.070 -0.027 0.000 2.389 250 H HA -0.120 4.415 4.556 -0.034 0.000 0.299 250 H C 1.986 177.354 175.328 0.066 0.000 1.081 250 H CA 1.946 58.044 56.048 0.083 0.000 1.345 250 H CB -0.278 29.486 29.762 0.003 0.000 1.393 250 H HN 0.180 nan 8.280 nan 0.000 0.520 251 E N 1.265 121.555 120.200 0.151 0.000 2.077 251 E HA -0.183 4.146 4.350 -0.035 0.000 0.193 251 E C 1.695 178.331 176.600 0.060 0.000 0.989 251 E CA 1.027 57.485 56.400 0.097 0.000 0.800 251 E CB 0.148 29.896 29.700 0.079 0.000 0.746 251 E HN 0.409 nan 8.360 nan 0.000 0.452 252 K N 0.185 120.603 120.400 0.030 0.000 2.057 252 K HA -0.174 4.125 4.320 -0.035 0.000 0.207 252 K C 2.253 178.836 176.600 -0.029 0.000 1.049 252 K CA 1.058 57.326 56.287 -0.032 0.000 0.931 252 K CB -0.194 32.237 32.500 -0.115 0.000 0.714 252 K HN 0.137 nan 8.250 nan 0.000 0.440 253 L N 0.991 122.236 121.223 0.037 0.000 2.056 253 L HA -0.147 4.172 4.340 -0.035 0.000 0.207 253 L C 2.047 179.003 176.870 0.143 0.000 1.078 253 L CA 1.375 56.257 54.840 0.071 0.000 0.749 253 L CB -0.253 41.930 42.059 0.206 0.000 0.901 253 L HN -0.103 nan 8.230 nan 0.000 0.433 254 V N -0.203 119.807 119.914 0.160 0.000 2.295 254 V HA -0.327 3.772 4.120 -0.035 0.000 0.246 254 V C 2.550 178.709 176.094 0.109 0.000 1.049 254 V CA 2.127 64.524 62.300 0.162 0.000 1.024 254 V CB -0.659 31.223 31.823 0.097 0.000 0.648 254 V HN 0.469 nan 8.190 nan 0.000 0.447 255 K N -0.243 120.183 120.400 0.044 0.000 2.097 255 K HA -0.233 4.066 4.320 -0.035 0.000 0.206 255 K C 2.185 178.771 176.600 -0.023 0.000 1.049 255 K CA 1.644 57.934 56.287 0.004 0.000 0.933 255 K CB -0.152 32.339 32.500 -0.015 0.000 0.717 255 K HN 0.568 nan 8.250 nan 0.000 0.442 256 E N 0.311 120.469 120.200 -0.070 0.000 2.077 256 E HA -0.170 4.159 4.350 -0.035 0.000 0.193 256 E C 1.588 178.078 176.600 -0.183 0.000 0.989 256 E CA 1.064 57.359 56.400 -0.175 0.000 0.800 256 E CB -0.006 29.517 29.700 -0.296 0.000 0.746 256 E HN 0.174 nan 8.360 nan 0.000 0.452 257 F N 1.168 121.096 119.950 -0.037 0.000 2.206 257 F HA -0.013 4.496 4.527 -0.030 0.000 0.298 257 F C 2.166 177.939 175.800 -0.044 0.000 1.090 257 F CA 1.091 59.069 58.000 -0.037 0.000 1.323 257 F CB -0.052 38.927 39.000 -0.035 0.000 1.028 257 F HN -0.071 nan 8.300 nan 0.000 0.492 258 K N -0.184 120.290 120.400 0.124 0.000 2.148 258 K HA -0.131 4.168 4.320 -0.035 0.000 0.204 258 K C 1.563 178.169 176.600 0.010 0.000 1.050 258 K CA 1.096 57.404 56.287 0.036 0.000 0.942 258 K CB -0.258 32.239 32.500 -0.004 0.000 0.724 258 K HN 0.164 nan 8.250 nan 0.000 0.446 259 N N 1.338 120.034 118.700 -0.006 0.000 2.381 259 N HA -0.115 4.604 4.740 -0.035 0.000 0.182 259 N C 1.201 176.701 175.510 -0.016 0.000 1.025 259 N CA 0.988 54.023 53.050 -0.025 0.000 0.888 259 N CB 0.126 38.583 38.487 -0.050 0.000 0.965 259 N HN 0.350 nan 8.380 nan 0.000 0.438 260 Q N -0.969 118.834 119.800 0.005 0.000 2.403 260 Q HA 0.201 4.520 4.340 -0.035 0.000 0.203 260 Q C 0.769 176.795 176.000 0.043 0.000 0.932 260 Q CA 0.401 56.217 55.803 0.021 0.000 0.945 260 Q CB 0.614 29.378 28.738 0.043 0.000 1.045 260 Q HN 0.393 nan 8.270 nan 0.000 0.511 261 G N 0.466 109.289 108.800 0.037 0.000 2.195 261 G HA2 -0.266 3.673 3.960 -0.035 0.000 0.224 261 G HA3 -0.266 3.673 3.960 -0.035 0.000 0.224 261 G C 0.294 175.218 174.900 0.039 0.000 0.990 261 G CA -0.119 45.000 45.100 0.031 0.000 0.639 261 G HN 0.507 nan 8.290 nan 0.000 0.514 262 A N 0.211 123.073 122.820 0.070 0.000 2.366 262 A HA 0.664 4.963 4.320 -0.035 0.000 0.249 262 A C 0.519 178.077 177.584 -0.044 0.000 1.084 262 A CA 0.396 52.471 52.037 0.062 0.000 0.794 262 A CB 0.429 19.482 19.000 0.088 0.000 1.034 262 A HN 0.379 nan 8.150 nan 0.000 0.491 263 K N 0.136 120.463 120.400 -0.122 0.000 2.123 263 K HA 0.589 4.888 4.320 -0.035 0.000 0.259 263 K C -1.318 175.188 176.600 -0.156 0.000 0.960 263 K CA -0.537 55.585 56.287 -0.275 0.000 0.872 263 K CB 1.880 33.986 32.500 -0.656 0.000 1.079 263 K HN 0.384 nan 8.250 nan 0.000 0.440 264 V N 3.503 123.321 119.914 -0.161 0.000 2.487 264 V HA 0.287 4.386 4.120 -0.035 0.000 0.298 264 V C -0.996 175.073 176.094 -0.041 0.000 1.028 264 V CA -1.011 61.223 62.300 -0.109 0.000 0.860 264 V CB 1.514 33.292 31.823 -0.074 0.000 0.991 264 V HN 0.531 nan 8.190 nan 0.000 0.427 265 L N 6.668 127.889 121.223 -0.004 0.000 2.287 265 L HA 0.734 5.053 4.340 -0.035 0.000 0.287 265 L C -0.609 176.273 176.870 0.019 0.000 1.022 265 L CA 0.060 54.948 54.840 0.080 0.000 0.814 265 L CB 1.654 43.750 42.059 0.061 0.000 1.217 265 L HN 0.421 nan 8.230 nan 0.000 0.420 266 V N 7.007 126.944 119.914 0.039 0.000 2.370 266 V HA 0.463 4.562 4.120 -0.035 0.000 0.283 266 V C 0.104 176.201 176.094 0.006 0.000 1.023 266 V CA -0.339 61.972 62.300 0.018 0.000 0.857 266 V CB 1.466 33.297 31.823 0.014 0.000 0.985 266 V HN 0.641 nan 8.190 nan 0.000 0.443 267 I N 5.476 126.059 120.570 0.022 0.000 2.330 267 I HA 0.627 4.776 4.170 -0.035 0.000 0.289 267 I C 0.231 176.385 176.117 0.063 0.000 1.001 267 I CA 0.158 61.440 61.300 -0.030 0.000 1.193 267 I CB 1.587 39.593 38.000 0.011 0.000 1.345 267 I HN 0.774 nan 8.210 nan 0.000 0.461 268 S N 3.153 118.830 115.700 -0.040 0.000 2.688 268 S HA 0.450 4.899 4.470 -0.035 0.000 0.275 268 S C -0.492 174.100 174.600 -0.014 0.000 1.175 268 S CA -0.932 57.297 58.200 0.049 0.000 0.818 268 S CB 1.698 64.912 63.200 0.022 0.000 1.157 268 S HN 0.586 nan 8.310 nan 0.000 0.482 269 N N 0.359 119.091 118.700 0.054 0.000 2.275 269 N HA 0.365 5.084 4.740 -0.035 0.000 0.236 269 N C -0.763 174.764 175.510 0.029 0.000 1.154 269 N CA -0.136 52.934 53.050 0.034 0.000 0.866 269 N CB 1.198 39.735 38.487 0.083 0.000 1.093 269 N HN 0.549 nan 8.380 nan 0.000 0.515 270 S N 0.339 116.051 115.700 0.019 0.000 2.542 270 S HA 0.454 4.903 4.470 -0.035 0.000 0.293 270 S C -2.239 172.369 174.600 0.013 0.000 1.089 270 S CA -1.658 56.554 58.200 0.021 0.000 0.961 270 S CB 1.418 64.635 63.200 0.028 0.000 1.062 270 S HN -0.039 nan 8.310 nan 0.000 0.483 271 P HA 0.121 nan 4.420 nan 0.000 0.255 271 P C -0.381 176.929 177.300 0.017 0.000 1.248 271 P CA -0.009 63.099 63.100 0.013 0.000 0.807 271 P CB 0.075 31.783 31.700 0.014 0.000 1.150 272 Q N 1.199 121.013 119.800 0.024 0.000 2.300 272 Q HA 0.085 4.404 4.340 -0.035 0.000 0.280 272 Q C -0.033 175.982 176.000 0.026 0.000 1.033 272 Q CA 0.172 55.993 55.803 0.030 0.000 0.903 272 Q CB 0.222 28.986 28.738 0.044 0.000 1.195 272 Q HN 0.005 nan 8.270 nan 0.000 0.386 273 D N 3.019 123.434 120.400 0.025 0.000 2.347 273 D HA 0.112 4.731 4.640 -0.035 0.000 0.235 273 D C -0.036 176.280 176.300 0.027 0.000 1.149 273 D CA -0.088 53.924 54.000 0.020 0.000 0.850 273 D CB 0.603 41.412 40.800 0.014 0.000 1.061 273 D HN 0.487 nan 8.370 nan 0.000 0.487 274 L N 2.955 124.195 121.223 0.029 0.000 2.607 274 L HA 0.339 4.658 4.340 -0.035 0.000 0.228 274 L C 1.580 178.467 176.870 0.029 0.000 1.123 274 L CA 0.162 55.028 54.840 0.042 0.000 0.890 274 L CB 0.040 42.134 42.059 0.059 0.000 1.103 274 L HN 0.729 nan 8.230 nan 0.000 0.468 275 G N 0.092 108.898 108.800 0.009 0.000 2.163 275 G HA2 -0.200 3.739 3.960 -0.035 0.000 0.213 275 G HA3 -0.200 3.739 3.960 -0.035 0.000 0.213 275 G C 0.264 175.145 174.900 -0.032 0.000 0.991 275 G CA -0.083 45.011 45.100 -0.009 0.000 0.653 275 G HN 0.400 nan 8.290 nan 0.000 0.518 276 Q N 0.674 120.458 119.800 -0.027 0.000 2.432 276 Q HA 0.225 4.544 4.340 -0.035 0.000 0.264 276 Q C 0.201 176.125 176.000 -0.127 0.000 1.035 276 Q CA 0.576 56.345 55.803 -0.056 0.000 0.908 276 Q CB 1.063 29.791 28.738 -0.016 0.000 1.280 276 Q HN 0.320 nan 8.270 nan 0.000 0.455 277 D N 0.348 120.599 120.400 -0.249 0.000 2.183 277 D HA -0.003 4.616 4.640 -0.035 0.000 0.205 277 D C -0.211 175.719 176.300 -0.617 0.000 0.962 277 D CA 1.277 54.966 54.000 -0.518 0.000 0.849 277 D CB 0.234 40.553 40.800 -0.800 0.000 0.978 277 D HN 0.449 nan 8.370 nan 0.000 0.488 278 Y N -0.401 119.901 120.300 0.004 0.000 2.499 278 Y HA 0.435 4.966 4.550 -0.030 0.000 0.347 278 Y C -0.151 175.825 175.900 0.125 0.000 0.987 278 Y CA -1.057 57.107 58.100 0.107 0.000 1.044 278 Y CB 2.295 40.776 38.460 0.036 0.000 1.245 278 Y HN -0.380 nan 8.280 nan 0.000 0.461 279 S N 2.915 118.835 115.700 0.366 0.000 2.575 279 S HA 0.769 5.219 4.470 -0.035 0.000 0.278 279 S C -1.502 173.090 174.600 -0.013 0.000 1.139 279 S CA -0.475 57.802 58.200 0.128 0.000 0.954 279 S CB 0.432 63.669 63.200 0.062 0.000 1.054 279 S HN 0.555 nan 8.310 nan 0.000 0.483 280 I N 3.704 124.191 120.570 -0.137 0.000 2.468 280 I HA 0.364 4.513 4.170 -0.035 0.000 0.284 280 I C -0.526 175.368 176.117 -0.371 0.000 1.038 280 I CA -0.431 60.582 61.300 -0.478 0.000 1.083 280 I CB 1.954 39.553 38.000 -0.668 0.000 1.223 280 I HN 0.562 nan 8.210 nan 0.000 0.443 281 E N 6.962 127.028 120.200 -0.223 0.000 2.134 281 E HA 0.583 4.912 4.350 -0.035 0.000 0.278 281 E C -1.049 175.498 176.600 -0.089 0.000 0.959 281 E CA -0.536 55.801 56.400 -0.105 0.000 0.783 281 E CB 2.046 31.745 29.700 -0.002 0.000 1.095 281 E HN 0.426 nan 8.360 nan 0.000 0.399 282 L N 4.053 125.176 121.223 -0.167 0.000 2.322 282 L HA 0.503 4.822 4.340 -0.035 0.000 0.269 282 L C -2.265 174.566 176.870 -0.066 0.000 1.012 282 L CA -2.579 52.171 54.840 -0.150 0.000 0.815 282 L CB 1.242 43.080 42.059 -0.368 0.000 1.295 282 L HN 0.283 nan 8.230 nan 0.000 0.438 283 P HA 0.097 nan 4.420 nan 0.000 0.267 283 P C -0.898 176.413 177.300 0.018 0.000 1.205 283 P CA -0.200 62.901 63.100 0.001 0.000 0.765 283 P CB 0.457 32.160 31.700 0.005 0.000 0.828 284 R N 3.600 124.119 120.500 0.033 0.000 2.340 284 R HA 0.418 4.738 4.340 -0.035 0.000 0.300 284 R C -0.394 175.942 176.300 0.061 0.000 1.069 284 R CA -0.171 55.964 56.100 0.058 0.000 0.984 284 R CB 0.063 30.396 30.300 0.055 0.000 1.003 284 R HN 0.473 nan 8.270 nan 0.000 0.459 285 L N 1.105 122.377 121.223 0.082 0.000 2.183 285 L HA 0.405 4.724 4.340 -0.035 0.000 0.253 285 L C 0.170 177.095 176.870 0.091 0.000 1.048 285 L CA -1.140 53.749 54.840 0.082 0.000 0.890 285 L CB 1.472 43.587 42.059 0.094 0.000 1.476 285 L HN 0.563 nan 8.230 nan 0.000 0.455 286 S N -0.073 115.684 115.700 0.096 0.000 2.558 286 S HA -0.062 4.387 4.470 -0.035 0.000 0.291 286 S C 1.080 175.746 174.600 0.110 0.000 1.306 286 S CA 0.082 58.342 58.200 0.100 0.000 1.056 286 S CB 0.444 63.711 63.200 0.111 0.000 0.836 286 S HN 0.641 nan 8.310 nan 0.000 0.504 287 K N 2.299 122.756 120.400 0.094 0.000 2.089 287 K HA -0.219 4.080 4.320 -0.035 0.000 0.210 287 K C 1.404 178.061 176.600 0.094 0.000 1.048 287 K CA 2.330 58.665 56.287 0.080 0.000 0.926 287 K CB -0.274 32.256 32.500 0.050 0.000 0.714 287 K HN 0.867 nan 8.250 nan 0.000 0.448 288 D N -0.423 120.046 120.400 0.116 0.000 2.183 288 D HA -0.120 4.499 4.640 -0.035 0.000 0.203 288 D C 1.476 177.939 176.300 0.271 0.000 0.969 288 D CA 1.289 55.386 54.000 0.162 0.000 0.842 288 D CB -0.213 40.699 40.800 0.186 0.000 0.957 288 D HN 0.266 nan 8.370 nan 0.000 0.484 289 A N -0.019 122.942 122.820 0.236 0.000 2.147 289 A HA 0.043 4.342 4.320 -0.035 0.000 0.211 289 A C 1.937 179.669 177.584 0.247 0.000 1.160 289 A CA 0.581 52.791 52.037 0.288 0.000 0.781 289 A CB -0.792 18.347 19.000 0.233 0.000 0.842 289 A HN 0.196 nan 8.150 nan 0.000 0.475 290 N N 0.849 119.664 118.700 0.192 0.000 2.192 290 N HA -0.121 4.598 4.740 -0.035 0.000 0.188 290 N C -1.256 174.398 175.510 0.239 0.000 1.013 290 N CA 2.007 55.169 53.050 0.187 0.000 0.863 290 N CB -0.558 38.020 38.487 0.151 0.000 0.990 290 N HN 0.299 nan 8.380 nan 0.000 0.430 291 P HA -0.015 nan 4.420 nan 0.000 0.223 291 P C 1.151 178.570 177.300 0.198 0.000 1.151 291 P CA 0.720 63.863 63.100 0.071 0.000 0.787 291 P CB 0.096 31.734 31.700 -0.104 0.000 0.788 292 I N 0.250 120.949 120.570 0.216 0.000 2.151 292 I HA -0.215 3.934 4.170 -0.035 0.000 0.243 292 I C -0.584 175.624 176.117 0.151 0.000 1.080 292 I CA 2.052 63.471 61.300 0.198 0.000 1.339 292 I CB -1.868 36.257 38.000 0.208 0.000 1.039 292 I HN 0.028 nan 8.210 nan 0.000 0.409 293 P HA -0.151 nan 4.420 nan 0.000 0.225 293 P C 1.072 178.356 177.300 -0.026 0.000 1.148 293 P CA 1.295 64.409 63.100 0.024 0.000 0.779 293 P CB -0.090 31.585 31.700 -0.042 0.000 0.780 294 Y N -1.247 119.032 120.300 -0.035 0.000 2.314 294 Y HA -0.101 4.420 4.550 -0.048 0.000 0.293 294 Y C 2.233 178.079 175.900 -0.090 0.000 1.129 294 Y CA 0.655 58.715 58.100 -0.066 0.000 1.201 294 Y CB -0.936 37.478 38.460 -0.077 0.000 0.999 294 Y HN -0.131 nan 8.280 nan 0.000 0.541 295 L N 0.598 121.858 121.223 0.061 0.000 1.989 295 L HA -0.152 4.167 4.340 -0.035 0.000 0.211 295 L C -0.331 176.511 176.870 -0.046 0.000 1.071 295 L CA 2.020 56.828 54.840 -0.053 0.000 0.749 295 L CB -2.568 39.456 42.059 -0.058 0.000 0.890 295 L HN 0.159 nan 8.230 nan 0.000 0.431 296 P HA -0.133 nan 4.420 nan 0.000 0.220 296 P C 1.993 179.296 177.300 0.005 0.000 1.148 296 P CA 1.056 64.153 63.100 -0.005 0.000 0.803 296 P CB 0.012 31.718 31.700 0.009 0.000 0.782 297 I N 0.196 120.762 120.570 -0.008 0.000 2.142 297 I HA -0.155 3.994 4.170 -0.035 0.000 0.240 297 I C 2.563 178.699 176.117 0.032 0.000 1.078 297 I CA 1.598 62.898 61.300 -0.000 0.000 1.343 297 I CB -1.736 36.222 38.000 -0.070 0.000 1.046 297 I HN -0.065 nan 8.210 nan 0.000 0.405 298 V N -0.918 118.998 119.914 0.003 0.000 2.626 298 V HA -0.206 3.893 4.120 -0.035 0.000 0.252 298 V C 2.205 178.286 176.094 -0.021 0.000 1.067 298 V CA 1.217 63.511 62.300 -0.009 0.000 1.081 298 V CB -1.128 30.584 31.823 -0.185 0.000 0.686 298 V HN 0.398 nan 8.190 nan 0.000 0.468 299 Q N 0.290 120.069 119.800 -0.036 0.000 2.079 299 Q HA 0.031 4.350 4.340 -0.035 0.000 0.200 299 Q C 2.328 178.364 176.000 0.060 0.000 0.974 299 Q CA 1.899 57.691 55.803 -0.019 0.000 0.840 299 Q CB -0.287 28.425 28.738 -0.043 0.000 0.898 299 Q HN 0.601 nan 8.270 nan 0.000 0.430 300 L N 0.163 121.440 121.223 0.090 0.000 2.093 300 L HA -0.187 4.132 4.340 -0.035 0.000 0.208 300 L C 2.315 179.357 176.870 0.288 0.000 1.085 300 L CA 0.468 55.428 54.840 0.199 0.000 0.755 300 L CB -0.349 41.839 42.059 0.215 0.000 0.904 300 L HN 0.271 nan 8.230 nan 0.000 0.435 301 L N -0.688 120.654 121.223 0.199 0.000 2.046 301 L HA -0.182 4.137 4.340 -0.035 0.000 0.208 301 L C 2.562 179.536 176.870 0.173 0.000 1.077 301 L CA 1.837 56.794 54.840 0.196 0.000 0.747 301 L CB -0.488 41.671 42.059 0.167 0.000 0.896 301 L HN 0.081 nan 8.230 nan 0.000 0.432 302 S N -1.557 114.223 115.700 0.133 0.000 2.383 302 S HA -0.213 4.237 4.470 -0.035 0.000 0.227 302 S C 1.822 176.431 174.600 0.015 0.000 1.026 302 S CA 1.356 59.597 58.200 0.069 0.000 0.981 302 S CB -0.667 62.562 63.200 0.049 0.000 0.818 302 S HN 0.640 nan 8.310 nan 0.000 0.472 303 Y N 1.150 121.408 120.300 -0.070 0.000 2.114 303 Y HA -0.211 4.322 4.550 -0.028 0.000 0.284 303 Y C 1.980 177.731 175.900 -0.248 0.000 1.143 303 Y CA 1.409 59.399 58.100 -0.184 0.000 1.135 303 Y CB -0.611 37.686 38.460 -0.271 0.000 0.980 303 Y HN 0.199 nan 8.280 nan 0.000 0.499 304 Y N 0.270 120.526 120.300 -0.074 0.000 2.293 304 Y HA -0.146 4.382 4.550 -0.037 0.000 0.291 304 Y C 2.462 178.223 175.900 -0.232 0.000 1.137 304 Y CA 1.801 59.801 58.100 -0.167 0.000 1.202 304 Y CB -0.460 37.999 38.460 -0.002 0.000 0.990 304 Y HN 0.072 nan 8.280 nan 0.000 0.537 305 K N 0.620 120.967 120.400 -0.088 0.000 2.097 305 K HA -0.089 4.210 4.320 -0.035 0.000 0.205 305 K C 2.157 178.581 176.600 -0.293 0.000 1.050 305 K CA 1.303 57.442 56.287 -0.246 0.000 0.938 305 K CB -0.591 31.708 32.500 -0.335 0.000 0.718 305 K HN 0.172 nan 8.250 nan 0.000 0.442 306 A N 0.074 122.719 122.820 -0.292 0.000 1.877 306 A HA -0.116 4.183 4.320 -0.035 0.000 0.216 306 A C 2.316 179.721 177.584 -0.300 0.000 1.186 306 A CA 1.932 53.802 52.037 -0.278 0.000 0.620 306 A CB -0.872 17.962 19.000 -0.278 0.000 0.822 306 A HN 0.110 nan 8.150 nan 0.000 0.443 307 V N 1.098 120.757 119.914 -0.425 0.000 2.407 307 V HA -0.245 3.855 4.120 -0.035 0.000 0.248 307 V C 2.933 178.911 176.094 -0.193 0.000 1.055 307 V CA 2.335 64.430 62.300 -0.341 0.000 1.049 307 V CB -0.958 30.608 31.823 -0.427 0.000 0.662 307 V HN 0.832 nan 8.190 nan 0.000 0.455 308 S N 0.035 115.631 115.700 -0.173 0.000 2.469 308 S HA -0.136 4.313 4.470 -0.035 0.000 0.238 308 S C 1.745 176.264 174.600 -0.135 0.000 0.998 308 S CA 0.807 58.926 58.200 -0.135 0.000 0.957 308 S CB -0.233 62.875 63.200 -0.154 0.000 0.764 308 S HN 0.491 nan 8.310 nan 0.000 0.514 309 R N 0.551 120.962 120.500 -0.148 0.000 2.432 309 R HA 0.318 4.637 4.340 -0.035 0.000 0.260 309 R C 1.428 177.672 176.300 -0.094 0.000 0.935 309 R CA 0.411 56.444 56.100 -0.111 0.000 1.080 309 R CB -0.521 29.718 30.300 -0.101 0.000 1.155 309 R HN 0.589 nan 8.270 nan 0.000 0.531 310 G N 1.688 110.425 108.800 -0.106 0.000 2.198 310 G HA2 -0.270 3.669 3.960 -0.035 0.000 0.260 310 G HA3 -0.270 3.669 3.960 -0.035 0.000 0.260 310 G C 0.009 174.853 174.900 -0.093 0.000 1.025 310 G CA 0.248 45.294 45.100 -0.091 0.000 0.769 310 G HN 0.213 nan 8.290 nan 0.000 0.507 311 L N -0.389 120.764 121.223 -0.116 0.000 2.344 311 L HA 0.505 4.824 4.340 -0.035 0.000 0.272 311 L C 0.404 177.203 176.870 -0.117 0.000 1.035 311 L CA -1.209 53.568 54.840 -0.107 0.000 0.807 311 L CB 1.455 43.454 42.059 -0.100 0.000 1.237 311 L HN 0.138 nan 8.230 nan 0.000 0.442 312 N N 3.176 121.823 118.700 -0.087 0.000 2.527 312 N HA 0.228 4.947 4.740 -0.035 0.000 0.236 312 N C -1.704 173.776 175.510 -0.050 0.000 0.999 312 N CA -2.165 50.845 53.050 -0.067 0.000 0.935 312 N CB 1.101 39.560 38.487 -0.047 0.000 1.132 312 N HN 0.256 nan 8.380 nan 0.000 0.511 313 P HA -0.080 nan 4.420 nan 0.000 0.222 313 P C 0.102 177.412 177.300 0.017 0.000 1.147 313 P CA 0.898 63.995 63.100 -0.005 0.000 0.790 313 P CB 0.572 32.296 31.700 0.039 0.000 0.780 314 D N 0.106 120.517 120.400 0.018 0.000 2.144 314 D HA -0.073 4.546 4.640 -0.035 0.000 0.200 314 D C 0.271 176.575 176.300 0.005 0.000 0.978 314 D CA 1.258 55.267 54.000 0.015 0.000 0.833 314 D CB -0.486 40.321 40.800 0.011 0.000 0.961 314 D HN 0.250 nan 8.370 nan 0.000 0.470 315 N N -0.086 118.610 118.700 -0.006 0.000 2.727 315 N HA 0.264 4.983 4.740 -0.035 0.000 0.252 315 N C -2.750 172.743 175.510 -0.028 0.000 1.283 315 N CA -0.927 52.117 53.050 -0.011 0.000 0.782 315 N CB 2.084 40.563 38.487 -0.013 0.000 1.199 315 N HN -0.103 nan 8.380 nan 0.000 0.520 316 P HA 0.030 nan 4.420 nan 0.000 0.269 316 P C -0.241 177.012 177.300 -0.078 0.000 1.209 316 P CA -0.258 62.815 63.100 -0.045 0.000 0.776 316 P CB 0.558 32.252 31.700 -0.010 0.000 0.876 317 R N 2.102 122.494 120.500 -0.180 0.000 2.698 317 R HA 0.081 4.400 4.340 -0.035 0.000 0.266 317 R C -0.327 175.828 176.300 -0.242 0.000 1.026 317 R CA -0.129 55.758 56.100 -0.355 0.000 1.102 317 R CB -0.519 29.353 30.300 -0.714 0.000 0.978 317 R HN 0.363 nan 8.270 nan 0.000 0.436 318 F N -1.772 118.175 119.950 -0.005 0.000 2.732 318 F HA -0.275 4.231 4.527 -0.035 0.000 0.443 318 F C 0.063 175.854 175.800 -0.016 0.000 0.572 318 F CA 0.236 58.230 58.000 -0.011 0.000 1.050 318 F CB -1.705 37.291 39.000 -0.007 0.000 1.665 318 F HN 0.431 nan 8.300 nan 0.000 0.278 319 L N 1.677 122.987 121.223 0.145 0.000 2.350 319 L HA 0.406 4.725 4.340 -0.035 0.000 0.275 319 L C 0.459 177.357 176.870 0.046 0.000 1.099 319 L CA -0.324 54.566 54.840 0.082 0.000 0.808 319 L CB 0.819 42.914 42.059 0.060 0.000 1.149 319 L HN -0.100 nan 8.230 nan 0.000 0.442 320 D N 1.650 122.064 120.400 0.024 0.000 2.192 320 D HA 0.110 4.729 4.640 -0.035 0.000 0.246 320 D C 0.531 176.838 176.300 0.011 0.000 1.042 320 D CA -0.429 53.575 54.000 0.007 0.000 0.847 320 D CB 2.609 43.396 40.800 -0.021 0.000 1.186 320 D HN 0.437 nan 8.370 nan 0.000 0.461 321 K N 0.747 121.155 120.400 0.014 0.000 2.103 321 K HA -0.055 4.244 4.320 -0.035 0.000 0.207 321 K C 0.154 176.767 176.600 0.023 0.000 1.048 321 K CA 0.954 57.253 56.287 0.021 0.000 0.930 321 K CB 0.362 32.875 32.500 0.022 0.000 0.716 321 K HN 0.179 nan 8.250 nan 0.000 0.444 322 V N 1.640 121.563 119.914 0.015 0.000 2.483 322 V HA 0.206 4.306 4.120 -0.035 0.000 0.297 322 V C -0.751 175.341 176.094 -0.003 0.000 1.027 322 V CA -1.010 61.301 62.300 0.018 0.000 0.855 322 V CB 1.796 33.633 31.823 0.024 0.000 0.995 322 V HN -0.164 nan 8.190 nan 0.000 0.424 323 V N 6.612 126.527 119.914 0.002 0.000 2.427 323 V HA 0.449 4.548 4.120 -0.035 0.000 0.268 323 V C 0.424 176.502 176.094 -0.026 0.000 1.046 323 V CA -0.204 62.071 62.300 -0.043 0.000 0.970 323 V CB 0.637 32.460 31.823 -0.001 0.000 1.001 323 V HN 0.795 nan 8.190 nan 0.000 0.476 324 R N 2.909 123.337 120.500 -0.120 0.000 2.854 324 R HA 0.642 4.961 4.340 -0.035 0.000 0.271 324 R C -1.486 174.708 176.300 -0.177 0.000 0.996 324 R CA -0.625 55.454 56.100 -0.035 0.000 0.961 324 R CB 2.447 32.744 30.300 -0.006 0.000 1.182 324 R HN 0.623 nan 8.270 nan 0.000 0.479 325 W N 0.000 121.318 121.300 0.029 0.000 2.388 325 W HA 0.000 4.638 4.660 -0.036 0.000 0.303 325 W CA 0.000 57.364 57.345 0.031 0.000 1.226 325 W CB 0.000 29.488 29.460 0.046 0.000 1.126 325 W HN 0.000 nan 8.180 nan 0.000 0.535