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 1s20_1_E DATA FIRST_RESID 2 DATA SEQUENCE KVTFEQLKAA FNRVLISRGV DSETADACAE XFARTTESGV YSHGVNRFPR DATA SEQUENCE FIQQLENGDI IPDAQPKRIT SLGAIEQWDA QRSIGNLTAK KXXDRAIELA DATA SEQUENCE ADHGIGLVAL RNANHWXRGG SYGWQAAEKG YIGICWTNSI AVXPPWGAKE DATA SEQUENCE CRIGTNPLIV AIPSTPITXV DXSXSXFSYG XLEVNRLAGR QLPVDGGFDD DATA SEQUENCE EGNLTKEPGV IEKNRRILPX GYWKGSGXSI VLDXIATLLS DGASVAEVTQ DATA SEQUENCE DNSDEYGISQ IFIAIEVDKL IDGPTRDAKL QRIXDYVTSA ERADENQAIR DATA SEQUENCE LPGHEFTTLL AENRRNGITV DDSVWAKIQA LLE 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.403 176.600 -0.328 0.000 0.988 2 K CA 0.000 56.137 56.287 -0.250 0.000 0.838 2 K CB 0.000 32.411 32.500 -0.148 0.000 1.064 3 V N -1.847 117.878 119.914 -0.315 0.000 3.159 3 V HA 0.726 4.846 4.120 0.001 0.000 0.308 3 V C 0.003 176.006 176.094 -0.152 0.000 1.190 3 V CA -0.817 61.297 62.300 -0.310 0.000 1.037 3 V CB 1.619 33.116 31.823 -0.544 0.000 1.060 3 V HN 0.883 nan 8.190 nan 0.000 0.437 4 T N -1.120 113.378 114.554 -0.094 0.000 2.881 4 T HA 0.468 4.819 4.350 0.001 0.000 0.278 4 T C 0.689 175.407 174.700 0.031 0.000 0.982 4 T CA 0.301 62.400 62.100 -0.001 0.000 0.989 4 T CB 1.016 69.898 68.868 0.025 0.000 1.058 4 T HN 0.890 nan 8.240 nan 0.000 0.529 5 F N 1.675 121.606 119.950 -0.032 0.000 2.161 5 F HA -0.089 4.439 4.527 0.001 0.000 0.300 5 F C 2.330 178.123 175.800 -0.011 0.000 1.089 5 F CA 1.741 59.733 58.000 -0.014 0.000 1.282 5 F CB -0.260 38.738 39.000 -0.004 0.000 1.010 5 F HN 0.633 nan 8.300 nan 0.000 0.485 6 E N 0.513 120.823 120.200 0.184 0.000 2.017 6 E HA -0.274 4.077 4.350 0.001 0.000 0.193 6 E C 2.114 178.696 176.600 -0.030 0.000 0.997 6 E CA 1.731 58.189 56.400 0.097 0.000 0.804 6 E CB -1.137 28.624 29.700 0.102 0.000 0.757 6 E HN 0.591 nan 8.360 nan 0.000 0.448 7 Q N 0.339 120.123 119.800 -0.027 0.000 2.112 7 Q HA -0.168 4.172 4.340 0.001 0.000 0.206 7 Q C 2.360 178.318 176.000 -0.068 0.000 0.987 7 Q CA 1.285 57.071 55.803 -0.028 0.000 0.858 7 Q CB -0.298 28.417 28.738 -0.038 0.000 0.905 7 Q HN 0.131 nan 8.270 nan 0.000 0.420 8 L N 1.290 122.406 121.223 -0.180 0.000 1.994 8 L HA -0.195 4.145 4.340 0.001 0.000 0.208 8 L C 2.271 178.807 176.870 -0.556 0.000 1.071 8 L CA 1.943 56.572 54.840 -0.351 0.000 0.745 8 L CB -0.443 41.403 42.059 -0.354 0.000 0.892 8 L HN 0.027 nan 8.230 nan 0.000 0.431 9 K N -0.815 119.325 120.400 -0.432 0.000 2.147 9 K HA -0.158 4.162 4.320 0.001 0.000 0.205 9 K C 1.930 178.447 176.600 -0.139 0.000 1.049 9 K CA 1.189 57.320 56.287 -0.260 0.000 0.936 9 K CB -0.181 32.132 32.500 -0.312 0.000 0.722 9 K HN 0.468 nan 8.250 nan 0.000 0.446 10 A N 1.100 123.841 122.820 -0.131 0.000 1.902 10 A HA -0.110 4.210 4.320 0.001 0.000 0.217 10 A C 2.325 179.851 177.584 -0.097 0.000 1.181 10 A CA 1.843 53.841 52.037 -0.065 0.000 0.623 10 A CB -0.779 18.202 19.000 -0.032 0.000 0.818 10 A HN 0.470 nan 8.150 nan 0.000 0.443 11 A N -0.914 121.787 122.820 -0.197 0.000 1.877 11 A HA -0.037 4.283 4.320 0.001 0.000 0.216 11 A C 2.084 179.528 177.584 -0.234 0.000 1.186 11 A CA 1.419 53.291 52.037 -0.275 0.000 0.620 11 A CB -0.863 17.848 19.000 -0.481 0.000 0.822 11 A HN 0.538 nan 8.150 nan 0.000 0.443 12 F N 0.109 119.850 119.950 -0.348 0.000 2.095 12 F HA -0.233 4.295 4.527 0.001 0.000 0.298 12 F C 2.602 178.332 175.800 -0.116 0.000 1.104 12 F CA 1.212 58.902 58.000 -0.517 0.000 1.232 12 F CB -0.256 38.377 39.000 -0.612 0.000 0.987 12 F HN 0.358 nan 8.300 nan 0.000 0.475 13 N N 0.623 119.394 118.700 0.119 0.000 2.166 13 N HA -0.190 4.551 4.740 0.001 0.000 0.186 13 N C 2.076 177.639 175.510 0.089 0.000 1.019 13 N CA 0.944 54.059 53.050 0.108 0.000 0.856 13 N CB -0.133 38.397 38.487 0.071 0.000 0.993 13 N HN 0.236 nan 8.380 nan 0.000 0.426 14 R N 0.481 121.012 120.500 0.051 0.000 2.090 14 R HA -0.013 4.328 4.340 0.001 0.000 0.228 14 R C 2.136 178.470 176.300 0.057 0.000 1.110 14 R CA 0.647 56.769 56.100 0.036 0.000 0.973 14 R CB -0.070 30.230 30.300 0.000 0.000 0.869 14 R HN 0.134 nan 8.270 nan 0.000 0.440 15 V N 1.280 121.256 119.914 0.104 0.000 2.548 15 V HA -0.201 3.919 4.120 0.001 0.000 0.249 15 V C 2.346 178.515 176.094 0.125 0.000 1.055 15 V CA 1.283 63.664 62.300 0.135 0.000 1.065 15 V CB -0.336 31.663 31.823 0.294 0.000 0.681 15 V HN 0.258 nan 8.190 nan 0.000 0.462 16 L N -0.702 120.630 121.223 0.183 0.000 2.005 16 L HA -0.150 4.190 4.340 0.001 0.000 0.207 16 L C 2.500 179.412 176.870 0.070 0.000 1.072 16 L CA 1.331 56.252 54.840 0.136 0.000 0.744 16 L CB -0.521 41.655 42.059 0.196 0.000 0.895 16 L HN 0.212 nan 8.230 nan 0.000 0.433 17 I N 0.252 120.864 120.570 0.069 0.000 2.118 17 I HA -0.323 3.848 4.170 0.001 0.000 0.241 17 I C 2.758 178.888 176.117 0.022 0.000 1.070 17 I CA 2.124 63.450 61.300 0.043 0.000 1.327 17 I CB -1.392 36.632 38.000 0.040 0.000 1.034 17 I HN 0.396 nan 8.210 nan 0.000 0.405 18 S N 0.466 116.177 115.700 0.018 0.000 2.537 18 S HA -0.140 4.331 4.470 0.001 0.000 0.240 18 S C 1.714 176.305 174.600 -0.015 0.000 0.981 18 S CA 0.725 58.925 58.200 0.000 0.000 0.948 18 S CB -0.327 62.871 63.200 -0.003 0.000 0.759 18 S HN 0.276 nan 8.310 nan 0.000 0.531 19 R N 0.789 121.278 120.500 -0.018 0.000 2.466 19 R HA 0.393 4.733 4.340 0.001 0.000 0.279 19 R C 1.238 177.516 176.300 -0.037 0.000 0.976 19 R CA 0.185 56.257 56.100 -0.046 0.000 1.081 19 R CB -0.105 30.148 30.300 -0.080 0.000 1.215 19 R HN 0.509 nan 8.270 nan 0.000 0.546 20 G N 0.027 108.817 108.800 -0.017 0.000 2.182 20 G HA2 -0.229 3.732 3.960 0.001 0.000 0.248 20 G HA3 -0.229 3.732 3.960 0.001 0.000 0.248 20 G C -0.313 174.587 174.900 -0.000 0.000 1.042 20 G CA 0.240 45.333 45.100 -0.011 0.000 0.775 20 G HN 0.139 nan 8.290 nan 0.000 0.501 21 V N 2.053 121.976 119.914 0.015 0.000 2.435 21 V HA 0.427 4.548 4.120 0.001 0.000 0.290 21 V C 0.656 176.775 176.094 0.041 0.000 1.030 21 V CA -0.793 61.527 62.300 0.034 0.000 0.881 21 V CB 1.666 33.523 31.823 0.057 0.000 0.983 21 V HN 0.541 nan 8.190 nan 0.000 0.445 22 D N 3.214 123.639 120.400 0.041 0.000 2.419 22 D HA -0.020 4.621 4.640 0.001 0.000 0.236 22 D C 1.063 177.393 176.300 0.050 0.000 1.165 22 D CA -0.012 54.012 54.000 0.040 0.000 0.882 22 D CB 1.194 42.016 40.800 0.037 0.000 1.201 22 D HN 0.350 nan 8.370 nan 0.000 0.443 23 S N 1.069 116.796 115.700 0.045 0.000 2.368 23 S HA -0.280 4.191 4.470 0.001 0.000 0.226 23 S C 1.642 176.276 174.600 0.058 0.000 1.044 23 S CA 1.768 59.997 58.200 0.050 0.000 1.062 23 S CB -0.354 62.871 63.200 0.041 0.000 0.931 23 S HN 0.752 nan 8.310 nan 0.000 0.440 24 E N 0.179 120.410 120.200 0.052 0.000 2.033 24 E HA -0.186 4.165 4.350 0.001 0.000 0.199 24 E C 2.035 178.675 176.600 0.067 0.000 1.011 24 E CA 1.812 58.245 56.400 0.055 0.000 0.815 24 E CB -0.276 29.451 29.700 0.046 0.000 0.755 24 E HN 0.458 nan 8.360 nan 0.000 0.451 25 T N 0.629 115.225 114.554 0.070 0.000 2.684 25 T HA -0.170 4.180 4.350 0.001 0.000 0.267 25 T C 1.883 176.651 174.700 0.112 0.000 1.036 25 T CA 1.494 63.646 62.100 0.087 0.000 1.148 25 T CB -0.444 68.475 68.868 0.084 0.000 0.863 25 T HN 0.383 nan 8.240 nan 0.000 0.436 26 A N 1.354 124.239 122.820 0.109 0.000 1.940 26 A HA -0.167 4.154 4.320 0.001 0.000 0.219 26 A C 2.091 179.755 177.584 0.133 0.000 1.176 26 A CA 2.150 54.266 52.037 0.132 0.000 0.631 26 A CB -0.804 18.261 19.000 0.109 0.000 0.814 26 A HN 0.545 nan 8.150 nan 0.000 0.446 27 D N -0.633 119.831 120.400 0.106 0.000 2.123 27 D HA 0.049 4.690 4.640 0.001 0.000 0.200 27 D C 2.040 178.407 176.300 0.112 0.000 0.976 27 D CA 1.392 55.454 54.000 0.103 0.000 0.831 27 D CB -0.162 40.688 40.800 0.084 0.000 0.974 27 D HN 0.327 nan 8.370 nan 0.000 0.469 28 A N -0.241 122.642 122.820 0.104 0.000 1.873 28 A HA -0.154 4.166 4.320 0.001 0.000 0.215 28 A C 2.587 180.239 177.584 0.114 0.000 1.186 28 A CA 1.466 53.561 52.037 0.097 0.000 0.616 28 A CB -1.307 17.740 19.000 0.079 0.000 0.823 28 A HN 0.522 nan 8.150 nan 0.000 0.442 29 C N -0.577 118.810 119.300 0.146 0.000 2.413 29 C HA 0.038 4.499 4.460 0.001 0.000 0.276 29 C C 3.171 178.307 174.990 0.243 0.000 1.236 29 C CA 1.336 60.471 59.018 0.196 0.000 1.735 29 C CB -1.324 26.582 27.740 0.277 0.000 2.031 29 C HN 0.670 nan 8.230 nan 0.000 0.474 30 A N -0.085 122.858 122.820 0.206 0.000 1.972 30 A HA -0.046 4.275 4.320 0.001 0.000 0.219 30 A C 1.483 179.165 177.584 0.163 0.000 1.169 30 A CA 1.199 53.344 52.037 0.181 0.000 0.635 30 A CB -0.533 18.573 19.000 0.177 0.000 0.810 30 A HN 0.734 nan 8.150 nan 0.000 0.446 34 A N 0.013 122.943 122.820 0.182 0.000 1.898 34 A HA -0.021 4.299 4.320 0.001 0.000 0.214 34 A C 1.969 179.617 177.584 0.108 0.000 1.183 34 A CA 1.790 53.877 52.037 0.083 0.000 0.622 34 A CB -0.388 18.352 19.000 -0.433 0.000 0.824 34 A HN 0.200 nan 8.150 nan 0.000 0.444 35 R N -0.335 120.287 120.500 0.204 0.000 2.081 35 R HA -0.074 4.266 4.340 0.001 0.000 0.235 35 R C 2.248 178.533 176.300 -0.024 0.000 1.131 35 R CA 2.249 58.481 56.100 0.220 0.000 0.960 35 R CB -1.096 29.270 30.300 0.109 0.000 0.856 35 R HN 0.505 nan 8.270 nan 0.000 0.436 36 T N -0.431 114.051 114.554 -0.120 0.000 2.708 36 T HA -0.133 4.217 4.350 0.001 0.000 0.266 36 T C 1.648 176.218 174.700 -0.216 0.000 1.037 36 T CA 1.990 63.948 62.100 -0.236 0.000 1.146 36 T CB -0.382 68.316 68.868 -0.283 0.000 0.865 36 T HN 0.376 nan 8.240 nan 0.000 0.435 37 T N 1.513 115.985 114.554 -0.137 0.000 2.708 37 T HA -0.115 4.236 4.350 0.001 0.000 0.266 37 T C 1.884 176.415 174.700 -0.282 0.000 1.037 37 T CA 1.371 63.323 62.100 -0.247 0.000 1.146 37 T CB -0.322 68.531 68.868 -0.025 0.000 0.865 37 T HN 0.519 nan 8.240 nan 0.000 0.435 38 E N 0.679 120.844 120.200 -0.058 0.000 2.267 38 E HA -0.100 4.251 4.350 0.001 0.000 0.197 38 E C 1.803 178.371 176.600 -0.053 0.000 0.998 38 E CA 0.792 57.202 56.400 0.017 0.000 0.830 38 E CB -0.047 29.768 29.700 0.191 0.000 0.751 38 E HN 0.303 nan 8.360 nan 0.000 0.491 39 S N -1.199 114.422 115.700 -0.132 0.000 2.603 39 S HA 0.112 4.582 4.470 0.001 0.000 0.220 39 S C 1.098 175.689 174.600 -0.016 0.000 0.967 39 S CA 0.610 58.726 58.200 -0.140 0.000 0.920 39 S CB 0.636 63.633 63.200 -0.339 0.000 0.773 39 S HN 0.589 nan 8.310 nan 0.000 0.529 40 G N 0.383 109.105 108.800 -0.130 0.000 2.184 40 G HA2 -0.204 3.757 3.960 0.001 0.000 0.206 40 G HA3 -0.204 3.757 3.960 0.001 0.000 0.206 40 G C 0.006 174.853 174.900 -0.089 0.000 0.995 40 G CA -0.193 44.886 45.100 -0.035 0.000 0.651 40 G HN 0.363 nan 8.290 nan 0.000 0.511 41 V N 1.850 121.621 119.914 -0.238 0.000 2.304 41 V HA 0.486 4.607 4.120 0.001 0.000 0.269 41 V C 0.965 176.917 176.094 -0.236 0.000 1.036 41 V CA -0.292 61.951 62.300 -0.095 0.000 0.840 41 V CB 0.230 32.002 31.823 -0.085 0.000 1.036 41 V HN 0.336 nan 8.190 nan 0.000 0.466 42 Y N 2.001 122.357 120.300 0.094 0.000 2.396 42 Y HA -0.089 4.462 4.550 0.001 0.000 0.292 42 Y C 2.640 178.584 175.900 0.073 0.000 1.128 42 Y CA 0.943 59.101 58.100 0.097 0.000 1.194 42 Y CB -0.244 38.266 38.460 0.083 0.000 1.124 42 Y HN 0.682 nan 8.280 nan 0.000 0.543 43 S N -0.288 115.516 115.700 0.173 0.000 2.374 43 S HA -0.239 4.231 4.470 0.001 0.000 0.227 43 S C 1.111 175.607 174.600 -0.173 0.000 1.037 43 S CA 1.913 60.091 58.200 -0.037 0.000 1.024 43 S CB -0.602 62.509 63.200 -0.148 0.000 0.861 43 S HN 0.492 nan 8.310 nan 0.000 0.456 44 H N 0.857 120.005 119.070 0.130 0.000 2.486 44 H HA 0.489 5.046 4.556 0.001 0.000 0.284 44 H C 1.193 176.529 175.328 0.013 0.000 1.103 44 H CA 0.312 56.412 56.048 0.086 0.000 1.089 44 H CB 0.194 30.003 29.762 0.080 0.000 1.603 44 H HN 0.542 nan 8.280 nan 0.000 0.557 45 G N -0.044 108.839 108.800 0.140 0.000 3.306 45 G HA2 0.059 4.020 3.960 0.001 0.000 0.202 45 G HA3 0.059 4.020 3.960 0.001 0.000 0.202 45 G C 1.043 176.152 174.900 0.349 0.000 1.673 45 G CA 0.332 45.508 45.100 0.126 0.000 0.776 45 G HN 0.127 nan 8.290 nan 0.000 0.740 46 V N 1.333 121.482 119.914 0.391 0.000 2.380 46 V HA -0.249 3.872 4.120 0.001 0.000 0.251 46 V C 2.276 178.639 176.094 0.448 0.000 1.063 46 V CA 2.955 65.586 62.300 0.551 0.000 1.055 46 V CB -0.913 31.222 31.823 0.519 0.000 0.657 46 V HN 0.587 nan 8.190 nan 0.000 0.455 47 N N -0.524 118.385 118.700 0.348 0.000 2.309 47 N HA -0.170 4.570 4.740 0.001 0.000 0.182 47 N C 1.840 177.502 175.510 0.254 0.000 1.018 47 N CA 0.957 54.170 53.050 0.270 0.000 0.876 47 N CB -0.107 38.501 38.487 0.203 0.000 0.972 47 N HN 0.294 nan 8.380 nan 0.000 0.434 48 R N 0.274 120.951 120.500 0.296 0.000 2.300 48 R HA 0.107 4.448 4.340 0.001 0.000 0.199 48 R C 1.332 177.845 176.300 0.356 0.000 0.920 48 R CA 0.069 56.336 56.100 0.278 0.000 1.046 48 R CB -0.587 29.867 30.300 0.257 0.000 0.984 48 R HN 0.095 nan 8.270 nan 0.000 0.493 49 F N 1.652 121.729 119.950 0.211 0.000 2.095 49 F HA -0.045 4.482 4.527 0.001 0.000 0.298 49 F C -1.041 174.802 175.800 0.071 0.000 1.104 49 F CA 1.277 59.272 58.000 -0.010 0.000 1.232 49 F CB -0.849 38.055 39.000 -0.161 0.000 0.987 49 F HN 0.079 nan 8.300 nan 0.000 0.475 50 P HA -0.232 nan 4.420 nan 0.000 0.215 50 P C 1.457 178.716 177.300 -0.068 0.000 1.157 50 P CA 2.139 65.226 63.100 -0.022 0.000 0.874 50 P CB -0.132 31.609 31.700 0.069 0.000 0.790 51 R N -0.733 119.781 120.500 0.023 0.000 2.105 51 R HA -0.163 4.178 4.340 0.001 0.000 0.239 51 R C 2.070 178.386 176.300 0.027 0.000 1.135 51 R CA 1.547 57.663 56.100 0.026 0.000 0.967 51 R CB -1.847 28.491 30.300 0.065 0.000 0.861 51 R HN 0.094 nan 8.270 nan 0.000 0.442 52 F N 0.548 120.433 119.950 -0.109 0.000 2.075 52 F HA -0.116 4.411 4.527 0.001 0.000 0.297 52 F C 1.794 177.460 175.800 -0.223 0.000 1.113 52 F CA 1.425 59.360 58.000 -0.108 0.000 1.218 52 F CB -0.344 38.636 39.000 -0.033 0.000 0.984 52 F HN -0.020 nan 8.300 nan 0.000 0.472 53 I N 0.817 121.043 120.570 -0.573 0.000 2.361 53 I HA -0.301 3.869 4.170 0.001 0.000 0.251 53 I C 2.433 178.308 176.117 -0.403 0.000 1.133 53 I CA 1.621 62.538 61.300 -0.639 0.000 1.413 53 I CB -1.578 36.068 38.000 -0.591 0.000 1.073 53 I HN 0.436 nan 8.210 nan 0.000 0.424 54 Q N 1.062 120.700 119.800 -0.271 0.000 2.050 54 Q HA -0.236 4.104 4.340 0.001 0.000 0.202 54 Q C 2.072 177.966 176.000 -0.177 0.000 0.980 54 Q CA 1.670 57.368 55.803 -0.175 0.000 0.840 54 Q CB -0.032 28.644 28.738 -0.103 0.000 0.898 54 Q HN 0.551 nan 8.270 nan 0.000 0.424 55 Q N 0.160 119.851 119.800 -0.182 0.000 2.297 55 Q HA -0.047 4.294 4.340 0.001 0.000 0.204 55 Q C 2.134 177.992 176.000 -0.237 0.000 0.962 55 Q CA 0.610 56.320 55.803 -0.155 0.000 0.879 55 Q CB 0.079 28.781 28.738 -0.059 0.000 0.947 55 Q HN 0.458 nan 8.270 nan 0.000 0.462 56 L N 0.587 121.588 121.223 -0.371 0.000 2.109 56 L HA -0.160 4.180 4.340 0.001 0.000 0.207 56 L C 1.702 178.422 176.870 -0.250 0.000 1.086 56 L CA 1.270 55.880 54.840 -0.384 0.000 0.760 56 L CB 0.092 41.800 42.059 -0.586 0.000 0.910 56 L HN 0.219 nan 8.230 nan 0.000 0.437 57 E N -0.358 119.708 120.200 -0.223 0.000 2.152 57 E HA -0.150 4.201 4.350 0.001 0.000 0.192 57 E C 1.535 178.055 176.600 -0.134 0.000 0.983 57 E CA 0.774 57.079 56.400 -0.159 0.000 0.818 57 E CB -0.007 29.608 29.700 -0.141 0.000 0.758 57 E HN 0.473 nan 8.360 nan 0.000 0.467 58 N N -0.121 118.494 118.700 -0.142 0.000 2.520 58 N HA -0.060 4.681 4.740 0.001 0.000 0.185 58 N C 1.219 176.640 175.510 -0.149 0.000 1.068 58 N CA 1.183 54.158 53.050 -0.125 0.000 0.911 58 N CB 0.558 38.977 38.487 -0.113 0.000 0.961 58 N HN 0.353 nan 8.380 nan 0.000 0.446 59 G N 0.350 109.048 108.800 -0.171 0.000 2.194 59 G HA2 -0.255 3.706 3.960 0.001 0.000 0.236 59 G HA3 -0.255 3.706 3.960 0.001 0.000 0.236 59 G C 0.620 175.362 174.900 -0.263 0.000 0.987 59 G CA 0.394 45.385 45.100 -0.181 0.000 0.635 59 G HN 0.255 nan 8.290 nan 0.000 0.520 60 D N 0.375 120.574 120.400 -0.334 0.000 2.149 60 D HA -0.018 4.622 4.640 0.001 0.000 0.198 60 D C 1.475 177.611 176.300 -0.273 0.000 0.990 60 D CA 1.154 54.843 54.000 -0.518 0.000 0.839 60 D CB 0.137 40.729 40.800 -0.346 0.000 0.948 60 D HN 0.615 nan 8.370 nan 0.000 0.460 61 I N 0.598 121.071 120.570 -0.161 0.000 2.460 61 I HA 0.273 4.444 4.170 0.001 0.000 0.298 61 I C -0.076 176.002 176.117 -0.065 0.000 0.989 61 I CA -0.598 60.664 61.300 -0.064 0.000 1.173 61 I CB 2.336 40.303 38.000 -0.054 0.000 1.338 61 I HN -0.300 nan 8.210 nan 0.000 0.456 62 I N 7.316 127.879 120.570 -0.012 0.000 2.428 62 I HA 0.238 4.408 4.170 0.001 0.000 0.279 62 I C -1.767 174.363 176.117 0.022 0.000 1.040 62 I CA -1.555 59.740 61.300 -0.009 0.000 1.171 62 I CB 1.394 39.393 38.000 -0.002 0.000 1.312 62 I HN 0.349 nan 8.210 nan 0.000 0.470 63 P HA -0.201 nan 4.420 nan 0.000 0.216 63 P C 0.914 178.242 177.300 0.046 0.000 1.154 63 P CA 1.477 64.604 63.100 0.044 0.000 0.865 63 P CB 0.240 31.956 31.700 0.027 0.000 0.789 64 D N -0.682 119.735 120.400 0.029 0.000 2.178 64 D HA -0.018 4.622 4.640 0.001 0.000 0.202 64 D C 1.045 177.366 176.300 0.036 0.000 0.974 64 D CA 0.566 54.584 54.000 0.030 0.000 0.841 64 D CB -0.496 40.316 40.800 0.018 0.000 0.953 64 D HN 0.110 nan 8.370 nan 0.000 0.478 65 A N 0.574 123.415 122.820 0.036 0.000 2.583 65 A HA 0.085 4.405 4.320 0.001 0.000 0.231 65 A C 0.332 177.949 177.584 0.055 0.000 1.065 65 A CA 0.633 52.696 52.037 0.044 0.000 0.760 65 A CB 0.381 19.408 19.000 0.046 0.000 1.001 65 A HN 0.072 nan 8.150 nan 0.000 0.509 66 Q N 0.394 120.231 119.800 0.062 0.000 2.377 66 Q HA 0.548 4.888 4.340 0.001 0.000 0.279 66 Q C -2.871 173.193 176.000 0.105 0.000 1.049 66 Q CA -1.743 54.105 55.803 0.075 0.000 0.825 66 Q CB 2.134 30.913 28.738 0.068 0.000 1.401 66 Q HN 0.459 nan 8.270 nan 0.000 0.404 67 P HA 0.120 nan 4.420 nan 0.000 0.266 67 P C -1.105 176.394 177.300 0.332 0.000 1.195 67 P CA 0.044 63.293 63.100 0.248 0.000 0.768 67 P CB 0.529 32.357 31.700 0.213 0.000 0.838 68 K N 2.812 123.385 120.400 0.288 0.000 2.443 68 K HA 0.295 4.615 4.320 0.001 0.000 0.252 68 K C -0.561 175.808 176.600 -0.385 0.000 0.933 68 K CA -0.882 55.394 56.287 -0.019 0.000 0.792 68 K CB 2.011 34.488 32.500 -0.038 0.000 1.185 68 K HN 0.374 nan 8.250 nan 0.000 0.425 69 R N 5.017 124.833 120.500 -1.140 0.000 2.298 69 R HA 0.168 4.508 4.340 0.001 0.000 0.310 69 R C 0.822 176.716 176.300 -0.676 0.000 1.068 69 R CA -0.244 54.897 56.100 -1.599 0.000 0.957 69 R CB 0.458 29.638 30.300 -1.865 0.000 1.003 69 R HN 0.475 nan 8.270 nan 0.000 0.454 70 I N 2.183 122.475 120.570 -0.463 0.000 2.729 70 I HA 0.075 4.246 4.170 0.001 0.000 0.256 70 I C 0.528 176.532 176.117 -0.187 0.000 1.115 70 I CA 0.913 62.073 61.300 -0.233 0.000 1.446 70 I CB -0.344 37.583 38.000 -0.123 0.000 1.176 70 I HN 0.567 nan 8.210 nan 0.000 0.446 71 T N 0.082 114.534 114.554 -0.170 0.000 2.883 71 T HA 0.423 4.773 4.350 0.001 0.000 0.301 71 T C -0.660 173.992 174.700 -0.080 0.000 1.158 71 T CA -0.504 61.534 62.100 -0.104 0.000 1.007 71 T CB 2.869 71.705 68.868 -0.054 0.000 1.186 71 T HN 0.037 nan 8.240 nan 0.000 0.499 72 S N 1.085 116.754 115.700 -0.051 0.000 2.614 72 S HA 0.606 5.076 4.470 0.001 0.000 0.288 72 S C -0.462 174.131 174.600 -0.013 0.000 1.137 72 S CA -0.745 57.444 58.200 -0.019 0.000 0.992 72 S CB 0.367 63.558 63.200 -0.015 0.000 1.026 72 S HN 0.639 nan 8.310 nan 0.000 0.486 73 L N 4.554 125.768 121.223 -0.015 0.000 3.168 73 L HA 0.447 4.787 4.340 0.001 0.000 0.277 73 L C 1.363 178.210 176.870 -0.038 0.000 1.245 73 L CA 0.048 54.879 54.840 -0.016 0.000 1.035 73 L CB -0.199 41.852 42.059 -0.013 0.000 1.399 73 L HN 1.037 nan 8.230 nan 0.000 0.580 74 G N 1.199 109.962 108.800 -0.063 0.000 3.692 74 G HA2 -0.355 3.606 3.960 0.001 0.000 0.265 74 G HA3 -0.355 3.606 3.960 0.001 0.000 0.265 74 G C 0.859 175.388 174.900 -0.619 0.000 1.733 74 G CA 0.345 45.345 45.100 -0.166 0.000 1.144 74 G HN 0.216 nan 8.290 nan 0.000 0.602 75 A N 0.262 122.711 122.820 -0.619 0.000 2.067 75 A HA 0.620 4.941 4.320 0.001 0.000 0.217 75 A C 1.278 178.731 177.584 -0.219 0.000 1.156 75 A CA 1.689 53.402 52.037 -0.541 0.000 0.683 75 A CB -0.093 18.766 19.000 -0.234 0.000 0.808 75 A HN 1.429 nan 8.150 nan 0.000 0.455 76 I N -0.531 119.959 120.570 -0.134 0.000 2.441 76 I HA 0.494 4.664 4.170 0.001 0.000 0.295 76 I C -1.072 175.044 176.117 -0.000 0.000 0.994 76 I CA -0.607 60.666 61.300 -0.044 0.000 1.144 76 I CB 1.719 39.708 38.000 -0.019 0.000 1.314 76 I HN 0.133 nan 8.210 nan 0.000 0.445 77 E N 5.840 126.079 120.200 0.066 0.000 2.292 77 E HA 0.268 4.618 4.350 0.001 0.000 0.272 77 E C -1.601 175.145 176.600 0.244 0.000 0.881 77 E CA -0.715 55.783 56.400 0.164 0.000 0.754 77 E CB 2.167 32.057 29.700 0.316 0.000 1.201 77 E HN 0.546 nan 8.360 nan 0.000 0.425 78 Q N 3.190 123.095 119.800 0.175 0.000 2.290 78 Q HA 0.355 4.696 4.340 0.001 0.000 0.259 78 Q C -1.580 174.527 176.000 0.178 0.000 0.941 78 Q CA -0.591 55.312 55.803 0.166 0.000 0.912 78 Q CB 0.928 29.696 28.738 0.049 0.000 1.244 78 Q HN 0.400 nan 8.270 nan 0.000 0.441 79 W N 1.514 122.805 121.300 -0.016 0.000 2.882 79 W HA 0.365 5.025 4.660 0.001 0.000 0.345 79 W C -0.801 175.712 176.519 -0.009 0.000 1.125 79 W CA -0.544 56.792 57.345 -0.014 0.000 1.167 79 W CB 1.516 30.965 29.460 -0.018 0.000 1.431 79 W HN 0.492 nan 8.180 nan 0.000 0.543 80 D N 0.395 120.928 120.400 0.221 0.000 2.425 80 D HA 0.455 5.095 4.640 0.001 0.000 0.240 80 D C 0.545 176.942 176.300 0.162 0.000 1.080 80 D CA -0.312 53.767 54.000 0.133 0.000 0.836 80 D CB 1.996 42.828 40.800 0.054 0.000 1.125 80 D HN 0.415 nan 8.370 nan 0.000 0.525 81 A N 3.493 126.393 122.820 0.135 0.000 2.066 81 A HA -0.064 4.257 4.320 0.001 0.000 0.218 81 A C 1.009 178.651 177.584 0.098 0.000 1.157 81 A CA 0.823 52.930 52.037 0.117 0.000 0.670 81 A CB -0.445 18.609 19.000 0.092 0.000 0.804 81 A HN 0.778 nan 8.150 nan 0.000 0.453 82 Q N -1.927 117.924 119.800 0.086 0.000 2.475 82 Q HA -0.253 4.087 4.340 0.001 0.000 0.280 82 Q C -0.157 175.888 176.000 0.076 0.000 1.234 82 Q CA 0.572 56.417 55.803 0.072 0.000 0.873 82 Q CB -1.552 27.223 28.738 0.061 0.000 1.256 82 Q HN 0.757 nan 8.270 nan 0.000 0.475 83 R N -1.288 119.269 120.500 0.094 0.000 3.525 83 R HA -0.194 4.146 4.340 0.001 0.000 0.276 83 R C 0.077 176.430 176.300 0.088 0.000 1.116 83 R CA 0.826 56.990 56.100 0.106 0.000 0.745 83 R CB -2.144 28.216 30.300 0.101 0.000 1.185 83 R HN 0.640 nan 8.270 nan 0.000 0.454 84 S N -0.427 115.328 115.700 0.092 0.000 2.655 84 S HA 0.449 4.920 4.470 0.001 0.000 0.265 84 S C 0.869 175.548 174.600 0.131 0.000 1.240 84 S CA -0.964 57.292 58.200 0.093 0.000 0.986 84 S CB 1.031 64.280 63.200 0.082 0.000 0.985 84 S HN 0.267 nan 8.310 nan 0.000 0.562 85 I N 2.048 122.711 120.570 0.155 0.000 2.742 85 I HA 0.024 4.195 4.170 0.001 0.000 0.287 85 I C 1.855 178.084 176.117 0.186 0.000 1.186 85 I CA 0.162 61.608 61.300 0.242 0.000 1.417 85 I CB -0.252 37.904 38.000 0.259 0.000 1.377 85 I HN 0.997 nan 8.210 nan 0.000 0.556 86 G N 6.064 115.002 108.800 0.230 0.000 2.480 86 G HA2 -0.318 3.643 3.960 0.001 0.000 0.216 86 G HA3 -0.318 3.643 3.960 0.001 0.000 0.216 86 G C 1.397 176.378 174.900 0.135 0.000 1.200 86 G CA 1.084 46.295 45.100 0.184 0.000 0.782 86 G HN 0.791 nan 8.290 nan 0.000 0.554 87 N N 1.123 119.882 118.700 0.098 0.000 2.142 87 N HA -0.049 4.692 4.740 0.001 0.000 0.186 87 N C 2.195 177.741 175.510 0.059 0.000 1.023 87 N CA 1.221 54.335 53.050 0.107 0.000 0.852 87 N CB -0.838 37.605 38.487 -0.074 0.000 0.998 87 N HN 0.395 nan 8.380 nan 0.000 0.424 88 L N 0.109 121.352 121.223 0.033 0.000 2.046 88 L HA -0.080 4.261 4.340 0.001 0.000 0.208 88 L C 2.168 179.007 176.870 -0.051 0.000 1.077 88 L CA 1.512 56.361 54.840 0.016 0.000 0.747 88 L CB -0.742 41.347 42.059 0.051 0.000 0.896 88 L HN 0.246 nan 8.230 nan 0.000 0.432 89 T N -0.276 114.244 114.554 -0.056 0.000 2.857 89 T HA -0.081 4.269 4.350 0.001 0.000 0.266 89 T C 1.968 176.478 174.700 -0.317 0.000 1.048 89 T CA 1.139 63.162 62.100 -0.129 0.000 1.139 89 T CB -0.080 68.760 68.868 -0.047 0.000 0.874 89 T HN 0.424 nan 8.240 nan 0.000 0.455 90 A N 1.721 124.319 122.820 -0.370 0.000 1.933 90 A HA -0.112 4.209 4.320 0.001 0.000 0.218 90 A C 2.194 179.193 177.584 -0.975 0.000 1.175 90 A CA 1.931 53.478 52.037 -0.816 0.000 0.628 90 A CB -0.519 17.903 19.000 -0.964 0.000 0.814 90 A HN 0.502 nan 8.150 nan 0.000 0.444 91 K N 0.257 120.370 120.400 -0.479 0.000 2.063 91 K HA -0.143 4.178 4.320 0.001 0.000 0.208 91 K C 0.726 177.150 176.600 -0.294 0.000 1.048 91 K CA 1.167 57.354 56.287 -0.168 0.000 0.928 91 K CB -0.165 32.343 32.500 0.013 0.000 0.713 91 K HN 0.483 nan 8.250 nan 0.000 0.442 96 R N 1.912 122.223 120.500 -0.315 0.000 2.115 96 R HA 0.232 4.572 4.340 0.001 0.000 0.226 96 R C 1.822 177.999 176.300 -0.206 0.000 1.100 96 R CA 2.013 57.947 56.100 -0.277 0.000 0.980 96 R CB -0.522 29.497 30.300 -0.468 0.000 0.875 96 R HN 0.098 nan 8.270 nan 0.000 0.445 97 A N 0.218 122.904 122.820 -0.224 0.000 1.969 97 A HA -0.012 4.309 4.320 0.001 0.000 0.218 97 A C 2.161 179.635 177.584 -0.183 0.000 1.169 97 A CA 1.244 53.192 52.037 -0.148 0.000 0.635 97 A CB -0.458 18.487 19.000 -0.092 0.000 0.810 97 A HN 0.344 nan 8.150 nan 0.000 0.445 98 I N -0.342 120.065 120.570 -0.271 0.000 2.252 98 I HA -0.241 3.929 4.170 0.001 0.000 0.245 98 I C 2.381 178.280 176.117 -0.363 0.000 1.102 98 I CA 1.477 62.486 61.300 -0.486 0.000 1.385 98 I CB -0.424 37.269 38.000 -0.510 0.000 1.064 98 I HN 0.412 nan 8.210 nan 0.000 0.414 99 E N 0.856 120.943 120.200 -0.190 0.000 2.106 99 E HA -0.181 4.169 4.350 0.001 0.000 0.192 99 E C 2.302 178.905 176.600 0.005 0.000 0.984 99 E CA 1.072 57.427 56.400 -0.074 0.000 0.806 99 E CB -0.094 29.581 29.700 -0.041 0.000 0.750 99 E HN 0.475 nan 8.360 nan 0.000 0.458 100 L N 0.581 121.808 121.223 0.007 0.000 2.056 100 L HA -0.114 4.226 4.340 0.001 0.000 0.207 100 L C 2.600 179.579 176.870 0.183 0.000 1.078 100 L CA 0.908 55.819 54.840 0.118 0.000 0.749 100 L CB -0.440 41.622 42.059 0.004 0.000 0.901 100 L HN 0.129 nan 8.230 nan 0.000 0.433 101 A N 0.170 123.018 122.820 0.047 0.000 1.933 101 A HA -0.148 4.172 4.320 0.001 0.000 0.218 101 A C 2.496 180.183 177.584 0.171 0.000 1.175 101 A CA 1.624 53.718 52.037 0.095 0.000 0.628 101 A CB -0.642 18.363 19.000 0.009 0.000 0.814 101 A HN 0.393 nan 8.150 nan 0.000 0.444 102 A N -0.620 122.278 122.820 0.130 0.000 2.067 102 A HA -0.106 4.215 4.320 0.001 0.000 0.219 102 A C 1.525 179.165 177.584 0.093 0.000 1.158 102 A CA 1.711 53.855 52.037 0.177 0.000 0.661 102 A CB -0.233 18.857 19.000 0.150 0.000 0.801 102 A HN 0.471 nan 8.150 nan 0.000 0.452 103 D N -2.405 118.036 120.400 0.069 0.000 2.423 103 D HA 0.106 4.747 4.640 0.001 0.000 0.208 103 D C 0.504 176.626 176.300 -0.296 0.000 1.068 103 D CA 0.664 54.604 54.000 -0.100 0.000 0.860 103 D CB 0.063 40.773 40.800 -0.149 0.000 0.992 103 D HN 0.647 nan 8.370 nan 0.000 0.504 104 H N -1.344 117.752 119.070 0.044 0.000 3.170 104 H HA 0.359 4.915 4.556 0.001 0.000 0.264 104 H C 1.545 176.903 175.328 0.049 0.000 1.113 104 H CA 0.479 56.552 56.048 0.041 0.000 1.194 104 H CB 1.530 31.314 29.762 0.036 0.000 1.553 104 H HN 0.117 nan 8.280 nan 0.000 0.538 105 G N 1.082 109.980 108.800 0.162 0.000 2.454 105 G HA2 -0.292 3.668 3.960 0.001 0.000 0.225 105 G HA3 -0.292 3.668 3.960 0.001 0.000 0.225 105 G C 0.267 175.255 174.900 0.146 0.000 1.138 105 G CA 0.242 45.423 45.100 0.135 0.000 0.667 105 G HN 0.394 nan 8.290 nan 0.000 0.512 106 I N 0.932 121.586 120.570 0.140 0.000 2.569 106 I HA 0.684 4.855 4.170 0.001 0.000 0.290 106 I C -0.026 176.133 176.117 0.069 0.000 1.088 106 I CA -0.282 61.080 61.300 0.103 0.000 1.047 106 I CB 1.780 39.832 38.000 0.085 0.000 1.237 106 I HN 0.495 nan 8.210 nan 0.000 0.421 107 G N 7.057 115.877 108.800 0.033 0.000 2.524 107 G HA2 0.700 4.661 3.960 0.001 0.000 0.310 107 G HA3 0.700 4.661 3.960 0.001 0.000 0.310 107 G C -2.165 172.726 174.900 -0.015 0.000 1.279 107 G CA -0.634 44.458 45.100 -0.013 0.000 0.974 107 G HN 0.649 nan 8.290 nan 0.000 0.484 108 L N 1.711 122.919 121.223 -0.026 0.000 2.470 108 L HA 0.701 5.041 4.340 0.001 0.000 0.268 108 L C -1.288 175.577 176.870 -0.008 0.000 0.964 108 L CA -0.808 54.022 54.840 -0.017 0.000 0.839 108 L CB 2.190 44.241 42.059 -0.013 0.000 1.276 108 L HN 0.339 nan 8.230 nan 0.000 0.403 109 V N 4.086 124.002 119.914 0.004 0.000 2.448 109 V HA 0.733 4.854 4.120 0.001 0.000 0.295 109 V C 0.084 176.207 176.094 0.048 0.000 1.025 109 V CA -0.411 61.909 62.300 0.034 0.000 0.859 109 V CB 1.632 33.417 31.823 -0.063 0.000 0.988 109 V HN 0.828 nan 8.190 nan 0.000 0.431 110 A N 5.469 128.326 122.820 0.062 0.000 2.271 110 A HA 0.838 5.159 4.320 0.001 0.000 0.317 110 A C -1.063 176.572 177.584 0.085 0.000 1.245 110 A CA -0.417 51.623 52.037 0.006 0.000 0.857 110 A CB 0.891 19.890 19.000 -0.001 0.000 1.175 110 A HN 0.766 nan 8.150 nan 0.000 0.512 111 L N 3.639 124.889 121.223 0.045 0.000 2.333 111 L HA 0.729 5.070 4.340 0.001 0.000 0.280 111 L C 0.190 177.075 176.870 0.026 0.000 1.004 111 L CA -0.301 54.598 54.840 0.097 0.000 0.820 111 L CB 1.391 43.550 42.059 0.166 0.000 1.247 111 L HN 0.874 nan 8.230 nan 0.000 0.416 112 R N 2.127 122.657 120.500 0.050 0.000 2.856 112 R HA 0.620 4.960 4.340 0.001 0.000 0.258 112 R C -0.273 176.046 176.300 0.033 0.000 1.066 112 R CA -0.705 55.405 56.100 0.017 0.000 1.045 112 R CB 0.491 30.801 30.300 0.016 0.000 1.178 112 R HN 0.587 nan 8.270 nan 0.000 0.499 113 N N -1.368 117.343 118.700 0.018 0.000 2.716 113 N HA -0.220 4.521 4.740 0.001 0.000 0.250 113 N C -1.003 174.548 175.510 0.067 0.000 1.033 113 N CA 1.234 54.311 53.050 0.044 0.000 0.727 113 N CB -1.267 37.256 38.487 0.060 0.000 0.950 113 N HN 0.758 nan 8.380 nan 0.000 0.541 114 A N -0.174 122.670 122.820 0.040 0.000 2.248 114 A HA 0.701 5.021 4.320 0.001 0.000 0.316 114 A C 0.544 178.175 177.584 0.078 0.000 1.101 114 A CA -0.464 51.606 52.037 0.054 0.000 0.875 114 A CB 1.051 20.060 19.000 0.016 0.000 1.207 114 A HN 0.225 nan 8.150 nan 0.000 0.504 115 N N -0.218 118.548 118.700 0.111 0.000 2.402 115 N HA 0.201 4.941 4.740 0.001 0.000 0.294 115 N C -0.860 174.747 175.510 0.161 0.000 1.203 115 N CA -0.486 52.669 53.050 0.175 0.000 0.838 115 N CB 0.857 39.487 38.487 0.239 0.000 1.306 115 N HN 0.733 nan 8.380 nan 0.000 0.510 116 H N 1.483 120.631 119.070 0.130 0.000 3.214 116 H HA -0.093 4.463 4.556 0.001 0.000 0.291 116 H C -0.068 175.397 175.328 0.228 0.000 0.926 116 H CA 0.610 56.732 56.048 0.123 0.000 1.409 116 H CB 0.285 30.154 29.762 0.177 0.000 1.406 116 H HN 0.440 nan 8.280 nan 0.000 0.561 120 G N 1.807 110.008 108.800 -0.998 0.000 2.469 120 G HA2 -0.282 3.678 3.960 0.001 0.000 0.220 120 G HA3 -0.282 3.678 3.960 0.001 0.000 0.220 120 G C 1.181 175.590 174.900 -0.818 0.000 1.136 120 G CA 1.146 45.410 45.100 -1.394 0.000 0.759 120 G HN 0.671 nan 8.290 nan 0.000 0.562 121 G N 0.330 108.797 108.800 -0.555 0.000 2.498 121 G HA2 -0.071 3.889 3.960 0.001 0.000 0.219 121 G HA3 -0.071 3.889 3.960 0.001 0.000 0.219 121 G C 2.012 176.613 174.900 -0.498 0.000 1.119 121 G CA 1.260 46.116 45.100 -0.407 0.000 0.766 121 G HN 0.432 nan 8.290 nan 0.000 0.552 122 S N 0.174 115.372 115.700 -0.836 0.000 2.382 122 S HA -0.110 4.361 4.470 0.001 0.000 0.228 122 S C 2.008 176.223 174.600 -0.641 0.000 1.027 122 S CA 1.288 58.993 58.200 -0.825 0.000 0.991 122 S CB -0.350 62.182 63.200 -1.113 0.000 0.823 122 S HN 0.562 nan 8.310 nan 0.000 0.469 123 Y N 1.384 121.560 120.300 -0.207 0.000 2.286 123 Y HA 0.207 4.758 4.550 0.001 0.000 0.293 123 Y C 2.728 178.609 175.900 -0.031 0.000 1.124 123 Y CA 0.095 58.128 58.100 -0.113 0.000 1.178 123 Y CB -1.392 37.014 38.460 -0.090 0.000 1.010 123 Y HN 0.270 nan 8.280 nan 0.000 0.536 124 G N 0.071 108.887 108.800 0.025 0.000 2.422 124 G HA2 -0.245 3.716 3.960 0.001 0.000 0.218 124 G HA3 -0.245 3.716 3.960 0.001 0.000 0.218 124 G C 1.559 176.510 174.900 0.085 0.000 1.146 124 G CA 0.582 45.724 45.100 0.071 0.000 0.769 124 G HN 0.527 nan 8.290 nan 0.000 0.547 125 W N 2.182 123.400 121.300 -0.137 0.000 2.358 125 W HA -0.145 4.515 4.660 0.001 0.000 0.303 125 W C 2.697 179.169 176.519 -0.079 0.000 1.208 125 W CA 1.791 59.064 57.345 -0.120 0.000 1.274 125 W CB -0.187 29.147 29.460 -0.211 0.000 1.138 125 W HN 0.548 nan 8.180 nan 0.000 0.515 126 Q N 0.236 120.133 119.800 0.161 0.000 2.226 126 Q HA -0.125 4.215 4.340 0.001 0.000 0.204 126 Q C 2.118 178.131 176.000 0.022 0.000 0.975 126 Q CA 1.924 57.781 55.803 0.090 0.000 0.866 126 Q CB -0.830 27.951 28.738 0.072 0.000 0.915 126 Q HN 0.082 nan 8.270 nan 0.000 0.440 127 A N 1.519 124.354 122.820 0.025 0.000 1.897 127 A HA 0.102 4.423 4.320 0.001 0.000 0.215 127 A C 2.414 180.026 177.584 0.046 0.000 1.181 127 A CA 1.385 53.448 52.037 0.044 0.000 0.620 127 A CB -0.874 18.159 19.000 0.055 0.000 0.821 127 A HN 0.551 nan 8.150 nan 0.000 0.443 128 A N -0.126 122.654 122.820 -0.067 0.000 1.969 128 A HA -0.123 4.198 4.320 0.001 0.000 0.218 128 A C 1.809 179.267 177.584 -0.210 0.000 1.169 128 A CA 1.439 53.386 52.037 -0.149 0.000 0.635 128 A CB -0.494 18.348 19.000 -0.263 0.000 0.810 128 A HN 0.628 nan 8.150 nan 0.000 0.445 129 E N -0.182 119.863 120.200 -0.258 0.000 2.265 129 E HA -0.136 4.215 4.350 0.001 0.000 0.196 129 E C 0.874 177.426 176.600 -0.079 0.000 0.996 129 E CA 0.931 57.208 56.400 -0.205 0.000 0.832 129 E CB -0.068 29.551 29.700 -0.135 0.000 0.756 129 E HN 0.553 nan 8.360 nan 0.000 0.491 130 K N -0.534 119.864 120.400 -0.003 0.000 2.498 130 K HA 0.152 4.473 4.320 0.001 0.000 0.207 130 K C 0.626 177.232 176.600 0.011 0.000 1.033 130 K CA 0.332 56.663 56.287 0.073 0.000 1.138 130 K CB 1.136 33.763 32.500 0.212 0.000 0.860 130 K HN 0.161 nan 8.250 nan 0.000 0.490 131 G N 0.962 109.716 108.800 -0.078 0.000 2.155 131 G HA2 -0.306 3.655 3.960 0.001 0.000 0.257 131 G HA3 -0.306 3.655 3.960 0.001 0.000 0.257 131 G C -0.334 174.412 174.900 -0.255 0.000 0.983 131 G CA 0.257 45.247 45.100 -0.184 0.000 0.676 131 G HN 0.303 nan 8.290 nan 0.000 0.528 132 Y N -0.560 119.711 120.300 -0.049 0.000 2.419 132 Y HA 0.679 5.229 4.550 0.001 0.000 0.328 132 Y C 1.171 177.055 175.900 -0.027 0.000 1.162 132 Y CA -1.116 56.968 58.100 -0.027 0.000 1.174 132 Y CB 1.037 39.488 38.460 -0.016 0.000 1.228 132 Y HN 0.102 nan 8.280 nan 0.000 0.473 133 I N 1.764 122.431 120.570 0.161 0.000 2.474 133 I HA 0.347 4.518 4.170 0.001 0.000 0.287 133 I C 0.559 176.746 176.117 0.117 0.000 1.048 133 I CA 0.051 61.410 61.300 0.099 0.000 1.383 133 I CB 0.746 38.797 38.000 0.085 0.000 1.412 133 I HN 0.746 nan 8.210 nan 0.000 0.531 134 G N 7.401 116.257 108.800 0.092 0.000 2.557 134 G HA2 0.725 4.685 3.960 0.001 0.000 0.310 134 G HA3 0.725 4.685 3.960 0.001 0.000 0.310 134 G C -0.893 174.079 174.900 0.119 0.000 1.328 134 G CA -0.343 44.817 45.100 0.100 0.000 0.945 134 G HN 0.461 nan 8.290 nan 0.000 0.494 135 I N 1.671 122.324 120.570 0.139 0.000 2.533 135 I HA 0.530 4.700 4.170 0.001 0.000 0.290 135 I C -0.150 176.079 176.117 0.186 0.000 1.056 135 I CA -0.723 60.689 61.300 0.187 0.000 1.057 135 I CB 2.237 40.365 38.000 0.214 0.000 1.240 135 I HN 0.748 nan 8.210 nan 0.000 0.423 136 C N 3.338 122.787 119.300 0.248 0.000 3.284 136 C HA 0.847 5.307 4.460 0.001 0.000 0.338 136 C C -1.529 173.725 174.990 0.439 0.000 1.237 136 C CA -0.772 58.337 59.018 0.153 0.000 1.276 136 C CB 0.742 28.574 27.740 0.153 0.000 1.601 136 C HN 1.059 nan 8.230 nan 0.000 0.494 137 W N 0.616 122.005 121.300 0.149 0.000 2.988 137 W HA 0.851 5.511 4.660 0.001 0.000 0.355 137 W C -0.909 175.377 176.519 -0.388 0.000 1.233 137 W CA -0.371 57.041 57.345 0.111 0.000 1.176 137 W CB 0.693 30.155 29.460 0.004 0.000 1.477 137 W HN 1.038 nan 8.180 nan 0.000 0.582 138 T N 0.673 115.044 114.554 -0.306 0.000 2.787 138 T HA 0.512 4.862 4.350 0.001 0.000 0.297 138 T C -1.142 173.406 174.700 -0.252 0.000 1.221 138 T CA -0.557 61.131 62.100 -0.686 0.000 1.006 138 T CB 1.026 68.973 68.868 -1.536 0.000 1.328 138 T HN 0.872 nan 8.240 nan 0.000 0.509 139 N N 0.463 119.008 118.700 -0.258 0.000 2.813 139 N HA 0.850 5.590 4.740 0.001 0.000 0.320 139 N C -0.699 174.715 175.510 -0.159 0.000 1.315 139 N CA -0.217 52.760 53.050 -0.121 0.000 0.871 139 N CB 1.277 39.722 38.487 -0.069 0.000 1.241 139 N HN 0.874 nan 8.380 nan 0.000 0.602 140 S N -1.887 113.766 115.700 -0.078 0.000 2.724 140 S HA 0.435 4.906 4.470 0.001 0.000 0.278 140 S C -0.864 173.724 174.600 -0.021 0.000 1.190 140 S CA -1.090 57.081 58.200 -0.049 0.000 0.860 140 S CB 0.146 63.350 63.200 0.007 0.000 1.206 140 S HN 0.723 nan 8.310 nan 0.000 0.507 141 I N 1.382 121.953 120.570 0.001 0.000 2.823 141 I HA 0.571 4.742 4.170 0.001 0.000 0.290 141 I C 0.712 176.836 176.117 0.012 0.000 1.091 141 I CA -0.642 60.653 61.300 -0.008 0.000 1.365 141 I CB 1.150 39.145 38.000 -0.008 0.000 1.427 141 I HN 0.973 nan 8.210 nan 0.000 0.583 142 A N 7.504 130.331 122.820 0.011 0.000 2.496 142 A HA 0.413 4.734 4.320 0.001 0.000 0.278 142 A C -0.182 177.426 177.584 0.041 0.000 1.137 142 A CA 0.050 52.107 52.037 0.033 0.000 0.805 142 A CB -0.944 18.072 19.000 0.027 0.000 1.077 142 A HN 0.647 nan 8.150 nan 0.000 0.513 146 P HA -0.041 nan 4.420 nan 0.000 0.269 146 P C 0.068 177.509 177.300 0.236 0.000 1.215 146 P CA -0.162 63.048 63.100 0.182 0.000 0.780 146 P CB 1.096 32.875 31.700 0.131 0.000 0.898 147 W N 2.199 123.580 121.300 0.135 0.000 2.443 147 W HA 0.113 4.774 4.660 0.001 0.000 0.335 147 W C 0.823 177.418 176.519 0.126 0.000 1.382 147 W CA 1.718 59.172 57.345 0.181 0.000 1.305 147 W CB -0.238 29.384 29.460 0.271 0.000 1.283 147 W HN 0.864 nan 8.180 nan 0.000 0.567 148 G N 3.080 111.495 108.800 -0.643 0.000 2.218 148 G HA2 -0.087 3.873 3.960 0.001 0.000 0.216 148 G HA3 -0.087 3.873 3.960 0.001 0.000 0.216 148 G C -0.276 174.435 174.900 -0.316 0.000 0.994 148 G CA -0.006 44.778 45.100 -0.526 0.000 0.637 148 G HN 1.088 nan 8.290 nan 0.000 0.505 149 A N -0.121 122.567 122.820 -0.220 0.000 2.350 149 A HA 0.863 5.184 4.320 0.001 0.000 0.318 149 A C 0.796 178.285 177.584 -0.159 0.000 1.132 149 A CA 0.357 52.307 52.037 -0.146 0.000 0.811 149 A CB 1.053 20.022 19.000 -0.053 0.000 1.313 149 A HN 0.833 nan 8.150 nan 0.000 0.454 150 K N -0.100 120.229 120.400 -0.119 0.000 2.402 150 K HA 0.256 4.577 4.320 0.001 0.000 0.204 150 K C 0.086 176.676 176.600 -0.018 0.000 1.056 150 K CA 0.099 56.329 56.287 -0.095 0.000 1.069 150 K CB 0.616 33.048 32.500 -0.113 0.000 0.888 150 K HN 0.598 nan 8.250 nan 0.000 0.546 151 E N 1.478 121.673 120.200 -0.008 0.000 2.151 151 E HA 0.208 4.559 4.350 0.001 0.000 0.275 151 E C -0.966 175.659 176.600 0.041 0.000 0.936 151 E CA -0.946 55.465 56.400 0.018 0.000 0.777 151 E CB 1.248 30.951 29.700 0.006 0.000 1.108 151 E HN 0.223 nan 8.360 nan 0.000 0.401 152 C N 4.493 123.829 119.300 0.059 0.000 2.633 152 C HA 0.180 4.641 4.460 0.001 0.000 0.415 152 C C 1.118 176.141 174.990 0.056 0.000 1.393 152 C CA -0.264 58.800 59.018 0.076 0.000 1.700 152 C CB -0.691 27.101 27.740 0.086 0.000 2.541 152 C HN 0.731 nan 8.230 nan 0.000 0.603 153 R N 1.772 122.310 120.500 0.062 0.000 2.526 153 R HA 0.300 4.641 4.340 0.001 0.000 0.346 153 R C -0.158 176.173 176.300 0.052 0.000 0.926 153 R CA 0.134 56.262 56.100 0.047 0.000 1.147 153 R CB -0.086 30.238 30.300 0.040 0.000 1.629 153 R HN 0.886 nan 8.270 nan 0.000 0.516 154 I N -3.744 116.868 120.570 0.069 0.000 3.174 154 I HA 0.850 5.020 4.170 0.001 0.000 0.313 154 I C -0.103 176.060 176.117 0.077 0.000 1.155 154 I CA -1.388 59.952 61.300 0.066 0.000 0.977 154 I CB 2.156 40.202 38.000 0.077 0.000 1.248 154 I HN -0.107 nan 8.210 nan 0.000 0.453 155 G N 0.099 108.938 108.800 0.065 0.000 2.509 155 G HA2 0.465 4.426 3.960 0.001 0.000 0.328 155 G HA3 0.465 4.426 3.960 0.001 0.000 0.328 155 G C 0.546 175.503 174.900 0.096 0.000 1.194 155 G CA 0.010 45.156 45.100 0.077 0.000 0.967 155 G HN 0.833 nan 8.290 nan 0.000 0.488 156 T N -1.411 113.222 114.554 0.131 0.000 3.072 156 T HA -0.078 4.272 4.350 0.001 0.000 0.266 156 T C 0.825 175.585 174.700 0.100 0.000 1.127 156 T CA 0.241 62.428 62.100 0.145 0.000 1.107 156 T CB -0.345 68.661 68.868 0.230 0.000 0.910 156 T HN 0.471 nan 8.240 nan 0.000 0.513 157 N N 2.280 121.019 118.700 0.065 0.000 2.837 157 N HA -0.096 4.645 4.740 0.001 0.000 0.293 157 N C -2.754 172.813 175.510 0.094 0.000 1.035 157 N CA 0.360 53.439 53.050 0.047 0.000 0.831 157 N CB -1.032 37.471 38.487 0.026 0.000 0.957 157 N HN 0.406 nan 8.380 nan 0.000 0.594 158 P HA 0.001 nan 4.420 nan 0.000 0.262 158 P C 0.064 177.548 177.300 0.308 0.000 1.182 158 P CA -0.232 63.007 63.100 0.231 0.000 0.761 158 P CB 0.488 32.381 31.700 0.322 0.000 0.795 159 L N 5.651 127.004 121.223 0.217 0.000 2.313 159 L HA 0.521 4.862 4.340 0.001 0.000 0.283 159 L C -1.021 175.974 176.870 0.208 0.000 1.013 159 L CA -0.443 54.536 54.840 0.232 0.000 0.816 159 L CB 0.821 42.923 42.059 0.073 0.000 1.236 159 L HN 0.149 nan 8.230 nan 0.000 0.419 160 I N 5.454 126.173 120.570 0.250 0.000 2.474 160 I HA 0.594 4.764 4.170 0.001 0.000 0.294 160 I C -0.771 175.444 176.117 0.164 0.000 1.005 160 I CA -0.498 60.900 61.300 0.164 0.000 1.113 160 I CB 2.163 40.219 38.000 0.093 0.000 1.289 160 I HN 0.245 nan 8.210 nan 0.000 0.436 161 V N 5.203 125.195 119.914 0.129 0.000 2.509 161 V HA 0.783 4.904 4.120 0.001 0.000 0.289 161 V C -0.341 175.816 176.094 0.106 0.000 1.026 161 V CA -0.643 61.728 62.300 0.118 0.000 0.872 161 V CB 1.415 33.298 31.823 0.100 0.000 1.017 161 V HN 0.831 nan 8.190 nan 0.000 0.436 162 A N 6.315 129.191 122.820 0.093 0.000 2.337 162 A HA 0.957 5.277 4.320 0.001 0.000 0.329 162 A C -0.837 176.768 177.584 0.035 0.000 1.146 162 A CA -0.559 51.521 52.037 0.071 0.000 0.800 162 A CB 1.087 20.121 19.000 0.056 0.000 1.220 162 A HN 0.589 nan 8.150 nan 0.000 0.472 163 I N 3.101 123.679 120.570 0.013 0.000 2.406 163 I HA 0.327 4.497 4.170 0.001 0.000 0.290 163 I C -2.089 173.989 176.117 -0.064 0.000 0.999 163 I CA -2.450 58.847 61.300 -0.005 0.000 1.124 163 I CB 1.655 39.668 38.000 0.021 0.000 1.289 163 I HN 0.413 nan 8.210 nan 0.000 0.441 164 P HA 0.011 nan 4.420 nan 0.000 0.262 164 P C 0.199 177.436 177.300 -0.105 0.000 1.647 164 P CA 0.155 63.184 63.100 -0.119 0.000 0.865 164 P CB -0.402 31.237 31.700 -0.101 0.000 1.834 165 S N -0.633 115.013 115.700 -0.090 0.000 2.671 165 S HA 0.530 5.000 4.470 0.001 0.000 0.272 165 S C 0.126 174.665 174.600 -0.102 0.000 1.174 165 S CA -0.358 57.806 58.200 -0.061 0.000 1.004 165 S CB 0.323 63.524 63.200 0.003 0.000 1.077 165 S HN 0.084 nan 8.310 nan 0.000 0.553 166 T N 2.783 117.289 114.554 -0.080 0.000 2.930 166 T HA 0.524 4.875 4.350 0.001 0.000 0.313 166 T C -2.396 172.233 174.700 -0.119 0.000 1.019 166 T CA -0.803 61.234 62.100 -0.105 0.000 1.004 166 T CB 1.162 69.987 68.868 -0.072 0.000 0.987 166 T HN 0.639 nan 8.240 nan 0.000 0.456 167 P HA 0.430 nan 4.420 nan 0.000 0.277 167 P C -0.021 177.106 177.300 -0.289 0.000 1.271 167 P CA -0.715 62.215 63.100 -0.284 0.000 0.795 167 P CB 1.000 32.486 31.700 -0.357 0.000 1.101 168 I N 0.299 120.701 120.570 -0.279 0.000 2.752 168 I HA -0.028 4.142 4.170 0.001 0.000 0.289 168 I C 1.067 177.190 176.117 0.010 0.000 1.197 168 I CA 0.943 62.073 61.300 -0.283 0.000 1.432 168 I CB 0.044 37.552 38.000 -0.820 0.000 1.359 168 I HN 0.351 nan 8.210 nan 0.000 0.571 179 S N 0.667 116.490 115.700 0.205 0.000 2.617 179 S HA 0.320 4.790 4.470 0.001 0.000 0.269 179 S C 0.581 175.264 174.600 0.137 0.000 1.292 179 S CA -0.368 57.956 58.200 0.208 0.000 1.010 179 S CB 0.682 64.094 63.200 0.352 0.000 0.944 179 S HN 0.595 nan 8.310 nan 0.000 0.536 180 Y N 1.998 122.407 120.300 0.181 0.000 2.256 180 Y HA 0.063 4.613 4.550 0.001 0.000 0.288 180 Y C 2.160 178.104 175.900 0.073 0.000 1.155 180 Y CA 1.268 59.444 58.100 0.125 0.000 1.203 180 Y CB -0.945 37.592 38.460 0.128 0.000 0.980 180 Y HN 0.927 nan 8.280 nan 0.000 0.530 184 E N 1.178 121.392 120.200 0.023 0.000 2.072 184 E HA -0.135 4.216 4.350 0.001 0.000 0.191 184 E C 1.920 178.527 176.600 0.012 0.000 0.985 184 E CA 1.688 58.108 56.400 0.033 0.000 0.801 184 E CB 0.328 30.065 29.700 0.062 0.000 0.750 184 E HN 0.235 nan 8.360 nan 0.000 0.452 185 V N 1.602 121.522 119.914 0.010 0.000 2.252 185 V HA -0.324 3.797 4.120 0.001 0.000 0.249 185 V C 1.869 177.944 176.094 -0.031 0.000 1.056 185 V CA 2.370 64.670 62.300 0.000 0.000 1.022 185 V CB -0.725 31.110 31.823 0.019 0.000 0.641 185 V HN 0.318 nan 8.190 nan 0.000 0.445 186 N N -0.416 118.249 118.700 -0.059 0.000 2.106 186 N HA -0.156 4.584 4.740 0.001 0.000 0.188 186 N C 1.969 177.440 175.510 -0.066 0.000 1.029 186 N CA 1.368 54.367 53.050 -0.086 0.000 0.848 186 N CB -0.335 38.057 38.487 -0.157 0.000 1.007 186 N HN 0.344 nan 8.380 nan 0.000 0.423 187 R N 0.916 121.384 120.500 -0.054 0.000 2.094 187 R HA -0.106 4.235 4.340 0.001 0.000 0.239 187 R C 1.914 178.202 176.300 -0.020 0.000 1.137 187 R CA 1.243 57.324 56.100 -0.032 0.000 0.943 187 R CB -0.497 29.795 30.300 -0.013 0.000 0.850 187 R HN 0.234 nan 8.270 nan 0.000 0.433 188 L N 0.052 121.269 121.223 -0.011 0.000 2.079 188 L HA -0.165 4.176 4.340 0.001 0.000 0.210 188 L C 2.492 179.351 176.870 -0.019 0.000 1.081 188 L CA 1.403 56.239 54.840 -0.005 0.000 0.752 188 L CB -0.407 41.655 42.059 0.005 0.000 0.896 188 L HN 0.360 nan 8.230 nan 0.000 0.433 189 A N -0.852 121.948 122.820 -0.032 0.000 2.169 189 A HA 0.241 4.561 4.320 0.001 0.000 0.212 189 A C 1.780 179.342 177.584 -0.036 0.000 1.153 189 A CA 0.775 52.788 52.037 -0.040 0.000 0.756 189 A CB -0.326 18.643 19.000 -0.052 0.000 0.813 189 A HN 0.525 nan 8.150 nan 0.000 0.471 190 G N -0.559 108.221 108.800 -0.034 0.000 2.148 190 G HA2 -0.277 3.684 3.960 0.001 0.000 0.254 190 G HA3 -0.277 3.684 3.960 0.001 0.000 0.254 190 G C 0.217 175.093 174.900 -0.041 0.000 0.981 190 G CA 0.351 45.432 45.100 -0.032 0.000 0.670 190 G HN 0.678 nan 8.290 nan 0.000 0.528 191 R N 0.131 120.600 120.500 -0.053 0.000 2.404 191 R HA 0.502 4.843 4.340 0.001 0.000 0.291 191 R C 0.201 176.451 176.300 -0.084 0.000 1.025 191 R CA -0.685 55.378 56.100 -0.062 0.000 0.991 191 R CB 0.740 31.001 30.300 -0.065 0.000 1.053 191 R HN 0.202 nan 8.270 nan 0.000 0.479 192 Q N 1.546 121.300 119.800 -0.078 0.000 2.312 192 Q HA 0.192 4.533 4.340 0.001 0.000 0.236 192 Q C -0.179 175.739 176.000 -0.137 0.000 0.965 192 Q CA -0.760 54.987 55.803 -0.094 0.000 0.894 192 Q CB 0.855 29.556 28.738 -0.061 0.000 1.225 192 Q HN 0.239 nan 8.270 nan 0.000 0.478 193 L N 4.216 125.323 121.223 -0.194 0.000 2.453 193 L HA 0.046 4.386 4.340 0.001 0.000 0.272 193 L C -1.019 175.791 176.870 -0.100 0.000 1.182 193 L CA -0.899 53.762 54.840 -0.298 0.000 0.858 193 L CB -0.171 41.630 42.059 -0.429 0.000 1.120 193 L HN 0.490 nan 8.230 nan 0.000 0.474 194 P HA -0.081 nan 4.420 nan 0.000 0.217 194 P C 0.109 177.471 177.300 0.104 0.000 1.150 194 P CA 1.135 64.280 63.100 0.075 0.000 0.832 194 P CB 0.237 32.013 31.700 0.127 0.000 0.787 195 V N -4.123 115.914 119.914 0.205 0.000 3.102 195 V HA 0.501 4.621 4.120 0.001 0.000 0.312 195 V C -0.661 175.541 176.094 0.179 0.000 1.135 195 V CA -1.382 61.005 62.300 0.146 0.000 1.022 195 V CB 1.472 33.346 31.823 0.085 0.000 1.056 195 V HN -0.259 nan 8.190 nan 0.000 0.436 196 D N 2.021 122.471 120.400 0.083 0.000 2.533 196 D HA 0.290 4.931 4.640 0.001 0.000 0.236 196 D C 0.854 177.201 176.300 0.078 0.000 1.137 196 D CA 1.277 55.300 54.000 0.039 0.000 0.867 196 D CB 1.451 42.247 40.800 -0.008 0.000 1.170 196 D HN 1.070 nan 8.370 nan 0.000 0.474 197 G N 0.747 109.585 108.800 0.062 0.000 3.441 197 G HA2 0.499 4.459 3.960 0.001 0.000 0.263 197 G HA3 0.499 4.459 3.960 0.001 0.000 0.263 197 G C 0.515 175.403 174.900 -0.020 0.000 1.014 197 G CA 0.282 45.463 45.100 0.135 0.000 0.833 197 G HN 0.770 nan 8.290 nan 0.000 0.514 198 G N -0.672 108.046 108.800 -0.138 0.000 2.315 198 G HA2 0.412 4.372 3.960 0.001 0.000 0.294 198 G HA3 0.412 4.372 3.960 0.001 0.000 0.294 198 G C -1.716 173.008 174.900 -0.293 0.000 1.300 198 G CA -0.997 44.002 45.100 -0.168 0.000 0.843 198 G HN 0.068 nan 8.290 nan 0.000 0.527 199 F N 1.146 121.147 119.950 0.084 0.000 2.470 199 F HA 0.555 5.082 4.527 0.001 0.000 0.329 199 F C 0.630 176.463 175.800 0.054 0.000 1.072 199 F CA -0.428 57.615 58.000 0.072 0.000 0.989 199 F CB 1.856 40.894 39.000 0.064 0.000 1.193 199 F HN 0.628 nan 8.300 nan 0.000 0.481 200 D N -0.471 120.070 120.400 0.235 0.000 2.506 200 D HA 0.107 4.747 4.640 0.001 0.000 0.272 200 D C 0.415 176.791 176.300 0.127 0.000 1.214 200 D CA -0.389 53.696 54.000 0.141 0.000 1.067 200 D CB 0.269 41.127 40.800 0.097 0.000 1.117 200 D HN 0.366 nan 8.370 nan 0.000 0.578 201 D N -0.768 119.682 120.400 0.084 0.000 2.182 201 D HA -0.137 4.504 4.640 0.001 0.000 0.201 201 D C 1.540 177.870 176.300 0.050 0.000 0.986 201 D CA 1.253 55.289 54.000 0.061 0.000 0.847 201 D CB -0.003 40.824 40.800 0.046 0.000 0.942 201 D HN 0.417 nan 8.370 nan 0.000 0.467 202 E N -0.778 119.456 120.200 0.057 0.000 2.158 202 E HA 0.162 4.513 4.350 0.001 0.000 0.191 202 E C 1.470 178.097 176.600 0.045 0.000 0.982 202 E CA 0.954 57.381 56.400 0.045 0.000 0.823 202 E CB 0.014 29.743 29.700 0.048 0.000 0.766 202 E HN 0.290 nan 8.360 nan 0.000 0.468 203 G N 0.371 109.225 108.800 0.091 0.000 2.148 203 G HA2 -0.200 3.760 3.960 0.001 0.000 0.157 203 G HA3 -0.200 3.760 3.960 0.001 0.000 0.157 203 G C -0.469 174.584 174.900 0.256 0.000 1.012 203 G CA -0.302 44.852 45.100 0.091 0.000 0.677 203 G HN 0.262 nan 8.290 nan 0.000 0.506 204 N N 0.098 118.953 118.700 0.258 0.000 2.430 204 N HA 0.639 5.379 4.740 0.001 0.000 0.292 204 N C 0.442 176.091 175.510 0.233 0.000 1.051 204 N CA -0.757 52.442 53.050 0.248 0.000 0.917 204 N CB 1.513 40.081 38.487 0.134 0.000 1.164 204 N HN 0.192 nan 8.380 nan 0.000 0.484 205 L N 1.197 122.509 121.223 0.149 0.000 2.559 205 L HA 0.059 4.400 4.340 0.001 0.000 0.282 205 L C 0.876 177.732 176.870 -0.023 0.000 1.232 205 L CA 0.674 55.466 54.840 -0.080 0.000 0.885 205 L CB 0.112 42.139 42.059 -0.053 0.000 1.131 205 L HN 0.584 nan 8.230 nan 0.000 0.498 206 T N 1.795 116.314 114.554 -0.059 0.000 2.883 206 T HA 0.388 4.738 4.350 0.001 0.000 0.296 206 T C 0.155 174.833 174.700 -0.036 0.000 1.117 206 T CA -0.759 61.329 62.100 -0.020 0.000 1.006 206 T CB 1.509 70.380 68.868 0.006 0.000 1.191 206 T HN 0.642 nan 8.240 nan 0.000 0.508 207 K N 1.038 121.419 120.400 -0.032 0.000 2.438 207 K HA 0.247 4.568 4.320 0.001 0.000 0.205 207 K C -0.199 176.351 176.600 -0.083 0.000 1.033 207 K CA -0.125 56.128 56.287 -0.056 0.000 1.089 207 K CB 0.702 33.179 32.500 -0.039 0.000 0.857 207 K HN 0.531 nan 8.250 nan 0.000 0.522 208 E N 1.725 121.891 120.200 -0.056 0.000 2.130 208 E HA 0.068 4.418 4.350 0.001 0.000 0.284 208 E C -2.167 174.395 176.600 -0.062 0.000 1.018 208 E CA -1.952 54.416 56.400 -0.054 0.000 0.817 208 E CB 1.224 30.911 29.700 -0.023 0.000 1.078 208 E HN -0.094 nan 8.360 nan 0.000 0.396 209 P HA -0.203 nan 4.420 nan 0.000 0.215 209 P C 1.407 178.692 177.300 -0.025 0.000 1.157 209 P CA 1.274 64.323 63.100 -0.085 0.000 0.874 209 P CB 0.213 31.855 31.700 -0.097 0.000 0.790 210 G N -0.384 108.410 108.800 -0.010 0.000 2.446 210 G HA2 -0.242 3.718 3.960 0.001 0.000 0.217 210 G HA3 -0.242 3.718 3.960 0.001 0.000 0.217 210 G C 1.614 176.535 174.900 0.034 0.000 1.168 210 G CA 0.963 46.074 45.100 0.017 0.000 0.771 210 G HN 0.151 nan 8.290 nan 0.000 0.551 211 V N 1.406 121.336 119.914 0.027 0.000 2.287 211 V HA -0.200 3.921 4.120 0.001 0.000 0.248 211 V C 2.802 178.934 176.094 0.064 0.000 1.053 211 V CA 1.795 64.121 62.300 0.043 0.000 1.027 211 V CB -0.495 31.351 31.823 0.038 0.000 0.646 211 V HN 0.415 nan 8.190 nan 0.000 0.447 212 I N -0.178 120.423 120.570 0.052 0.000 2.286 212 I HA -0.217 3.954 4.170 0.001 0.000 0.248 212 I C 2.510 178.706 176.117 0.132 0.000 1.115 212 I CA 1.518 62.861 61.300 0.072 0.000 1.392 212 I CB -0.504 37.500 38.000 0.006 0.000 1.065 212 I HN 0.364 nan 8.210 nan 0.000 0.418 213 E N 0.842 121.118 120.200 0.127 0.000 2.153 213 E HA -0.251 4.099 4.350 0.001 0.000 0.194 213 E C 2.125 178.824 176.600 0.166 0.000 0.988 213 E CA 0.984 57.506 56.400 0.202 0.000 0.811 213 E CB -0.005 29.782 29.700 0.146 0.000 0.746 213 E HN 0.420 nan 8.360 nan 0.000 0.466 214 K N 1.205 121.673 120.400 0.115 0.000 2.067 214 K HA -0.105 4.215 4.320 0.001 0.000 0.203 214 K C 1.687 178.343 176.600 0.094 0.000 1.048 214 K CA 1.483 57.824 56.287 0.089 0.000 0.954 214 K CB 0.094 32.633 32.500 0.065 0.000 0.737 214 K HN 0.057 nan 8.250 nan 0.000 0.444 215 N N 0.103 118.867 118.700 0.106 0.000 2.412 215 N HA -0.038 4.703 4.740 0.001 0.000 0.184 215 N C -0.320 175.273 175.510 0.137 0.000 1.101 215 N CA 0.149 53.262 53.050 0.105 0.000 0.881 215 N CB 0.112 38.659 38.487 0.101 0.000 0.969 215 N HN 0.133 nan 8.380 nan 0.000 0.459 216 R N -0.704 119.911 120.500 0.191 0.000 3.863 216 R HA -0.183 4.157 4.340 0.001 0.000 0.313 216 R C -0.577 175.875 176.300 0.254 0.000 1.202 216 R CA 0.700 56.965 56.100 0.275 0.000 0.852 216 R CB -1.900 28.519 30.300 0.199 0.000 1.292 216 R HN 0.451 nan 8.270 nan 0.000 0.519 217 R N 1.104 121.734 120.500 0.217 0.000 4.394 217 R HA 0.226 4.567 4.340 0.001 0.000 0.257 217 R C 0.711 177.175 176.300 0.273 0.000 1.727 217 R CA -0.197 56.054 56.100 0.253 0.000 1.497 217 R CB -0.009 30.454 30.300 0.272 0.000 1.406 217 R HN 0.244 nan 8.270 nan 0.000 0.745 218 I N 1.604 122.291 120.570 0.195 0.000 2.710 218 I HA -0.098 4.073 4.170 0.001 0.000 0.286 218 I C 0.014 176.211 176.117 0.133 0.000 1.181 218 I CA -0.123 61.219 61.300 0.071 0.000 1.430 218 I CB 0.482 38.410 38.000 -0.120 0.000 1.367 218 I HN 0.159 nan 8.210 nan 0.000 0.577 219 L N 10.090 131.342 121.223 0.047 0.000 2.331 219 L HA 0.487 4.827 4.340 0.001 0.000 0.278 219 L C -2.261 174.603 176.870 -0.010 0.000 1.106 219 L CA -1.115 53.749 54.840 0.040 0.000 0.824 219 L CB 0.482 42.461 42.059 -0.133 0.000 1.142 219 L HN 0.450 nan 8.230 nan 0.000 0.443 223 Y N -1.330 118.548 120.300 -0.703 0.000 2.852 223 Y HA -0.419 4.131 4.550 0.001 0.000 0.469 223 Y C 2.267 177.619 175.900 -0.914 0.000 1.168 223 Y CA 2.104 59.580 58.100 -1.039 0.000 2.632 223 Y CB -1.605 35.820 38.460 -1.726 0.000 1.196 223 Y HN 0.502 nan 8.280 nan 0.000 0.624 224 W N 1.216 122.045 121.300 -0.784 0.000 2.465 224 W HA 0.135 4.795 4.660 0.001 0.000 0.268 224 W C 1.663 178.081 176.519 -0.168 0.000 1.242 224 W CA 1.237 58.303 57.345 -0.465 0.000 1.248 224 W CB -0.591 28.590 29.460 -0.466 0.000 1.118 224 W HN 0.169 nan 8.180 nan 0.000 0.587 225 K N 0.711 120.883 120.400 -0.380 0.000 2.031 225 K HA 0.021 4.341 4.320 0.001 0.000 0.205 225 K C 2.554 179.077 176.600 -0.128 0.000 1.049 225 K CA 1.469 57.658 56.287 -0.162 0.000 0.939 225 K CB -0.892 31.465 32.500 -0.238 0.000 0.717 225 K HN 0.335 nan 8.250 nan 0.000 0.438 226 G N 0.593 109.276 108.800 -0.195 0.000 2.471 226 G HA2 -0.222 3.738 3.960 0.001 0.000 0.219 226 G HA3 -0.222 3.738 3.960 0.001 0.000 0.219 226 G C 1.520 176.393 174.900 -0.044 0.000 1.125 226 G CA 0.740 45.762 45.100 -0.131 0.000 0.775 226 G HN 0.245 nan 8.290 nan 0.000 0.548 227 S N 0.169 115.872 115.700 0.005 0.000 2.345 227 S HA 0.165 4.635 4.470 0.001 0.000 0.220 227 S C 1.798 176.448 174.600 0.083 0.000 1.031 227 S CA 1.050 59.313 58.200 0.105 0.000 0.996 227 S CB -0.768 62.581 63.200 0.247 0.000 0.882 227 S HN 0.515 nan 8.310 nan 0.000 0.445 231 I N 3.404 123.970 120.570 -0.006 0.000 2.142 231 I HA -0.137 4.033 4.170 0.001 0.000 0.240 231 I C 2.465 178.571 176.117 -0.019 0.000 1.078 231 I CA 1.993 63.295 61.300 0.003 0.000 1.343 231 I CB -0.473 37.542 38.000 0.025 0.000 1.046 231 I HN 0.459 nan 8.210 nan 0.000 0.405 232 V N -0.624 119.262 119.914 -0.046 0.000 2.407 232 V HA -0.228 3.893 4.120 0.001 0.000 0.248 232 V C 2.307 178.341 176.094 -0.100 0.000 1.055 232 V CA 1.473 63.735 62.300 -0.063 0.000 1.049 232 V CB -1.056 30.717 31.823 -0.084 0.000 0.662 232 V HN 0.357 nan 8.190 nan 0.000 0.455 233 L N 0.518 121.623 121.223 -0.197 0.000 2.042 233 L HA -0.088 4.252 4.340 0.001 0.000 0.210 233 L C 1.763 178.649 176.870 0.025 0.000 1.076 233 L CA 1.687 56.333 54.840 -0.324 0.000 0.749 233 L CB -0.710 41.039 42.059 -0.517 0.000 0.893 233 L HN 0.490 nan 8.230 nan 0.000 0.432 237 A N 1.032 123.999 122.820 0.246 0.000 1.933 237 A HA -0.143 4.178 4.320 0.001 0.000 0.218 237 A C 2.140 179.732 177.584 0.015 0.000 1.175 237 A CA 2.866 54.949 52.037 0.077 0.000 0.628 237 A CB -0.872 18.166 19.000 0.064 0.000 0.814 237 A HN 0.470 nan 8.150 nan 0.000 0.444 238 T N 0.390 114.965 114.554 0.034 0.000 2.701 238 T HA -0.054 4.297 4.350 0.001 0.000 0.263 238 T C 1.867 176.575 174.700 0.013 0.000 1.040 238 T CA 1.389 63.495 62.100 0.010 0.000 1.147 238 T CB -0.413 68.462 68.868 0.012 0.000 0.865 238 T HN 0.348 nan 8.240 nan 0.000 0.426 239 L N 0.323 121.562 121.223 0.028 0.000 1.955 239 L HA -0.114 4.226 4.340 0.001 0.000 0.213 239 L C 2.490 179.374 176.870 0.022 0.000 1.072 239 L CA 1.062 55.917 54.840 0.026 0.000 0.755 239 L CB -0.682 41.399 42.059 0.035 0.000 0.888 239 L HN 0.185 nan 8.230 nan 0.000 0.432 240 L N -0.080 121.159 121.223 0.028 0.000 2.129 240 L HA -0.215 4.126 4.340 0.001 0.000 0.212 240 L C 2.593 179.469 176.870 0.010 0.000 1.087 240 L CA 2.121 56.972 54.840 0.019 0.000 0.757 240 L CB -0.829 41.239 42.059 0.015 0.000 0.896 240 L HN 0.444 nan 8.230 nan 0.000 0.434 241 S N -2.911 112.789 115.700 0.001 0.000 2.540 241 S HA 0.073 4.544 4.470 0.001 0.000 0.218 241 S C 0.877 175.481 174.600 0.006 0.000 0.977 241 S CA 0.229 58.432 58.200 0.006 0.000 0.918 241 S CB -0.151 63.041 63.200 -0.012 0.000 0.806 241 S HN 0.420 nan 8.310 nan 0.000 0.496 242 D N 0.904 121.306 120.400 0.004 0.000 2.701 242 D HA -0.103 4.537 4.640 0.001 0.000 0.235 242 D C 0.379 176.678 176.300 -0.002 0.000 1.155 242 D CA 1.103 55.104 54.000 0.002 0.000 0.649 242 D CB -1.336 39.465 40.800 0.002 0.000 1.050 242 D HN 0.663 nan 8.370 nan 0.000 0.425 243 G N -1.078 107.718 108.800 -0.007 0.000 2.857 243 G HA2 0.734 4.695 3.960 0.001 0.000 0.217 243 G HA3 0.734 4.695 3.960 0.001 0.000 0.217 243 G C -0.412 174.475 174.900 -0.022 0.000 1.357 243 G CA -0.080 45.011 45.100 -0.014 0.000 1.033 243 G HN 0.616 nan 8.290 nan 0.000 0.571 244 A N -0.218 122.580 122.820 -0.036 0.000 2.331 244 A HA 0.621 4.941 4.320 0.001 0.000 0.283 244 A C 0.811 178.366 177.584 -0.048 0.000 1.142 244 A CA 0.275 52.284 52.037 -0.046 0.000 0.812 244 A CB 0.338 19.296 19.000 -0.070 0.000 1.074 244 A HN 1.426 nan 8.150 nan 0.000 0.497 245 S N 1.383 117.061 115.700 -0.037 0.000 2.694 245 S HA 0.372 4.843 4.470 0.001 0.000 0.278 245 S C 1.121 175.698 174.600 -0.037 0.000 1.152 245 S CA -0.004 58.179 58.200 -0.028 0.000 1.010 245 S CB 0.491 63.683 63.200 -0.012 0.000 1.104 245 S HN 0.640 nan 8.310 nan 0.000 0.547 246 V N 1.198 121.097 119.914 -0.024 0.000 2.343 246 V HA -0.140 3.981 4.120 0.001 0.000 0.247 246 V C 2.981 179.060 176.094 -0.024 0.000 1.051 246 V CA 2.327 64.613 62.300 -0.023 0.000 1.036 246 V CB -1.838 29.984 31.823 -0.002 0.000 0.654 246 V HN 0.957 nan 8.190 nan 0.000 0.451 247 A N -0.387 122.424 122.820 -0.016 0.000 1.858 247 A HA -0.278 4.043 4.320 0.001 0.000 0.216 247 A C 2.298 179.865 177.584 -0.028 0.000 1.190 247 A CA 2.026 54.054 52.037 -0.015 0.000 0.617 247 A CB -0.569 18.427 19.000 -0.007 0.000 0.827 247 A HN 0.606 nan 8.150 nan 0.000 0.443 248 E N -0.296 119.884 120.200 -0.034 0.000 2.058 248 E HA -0.154 4.197 4.350 0.001 0.000 0.194 248 E C 1.942 178.498 176.600 -0.073 0.000 0.997 248 E CA 1.586 57.959 56.400 -0.045 0.000 0.801 248 E CB -0.167 29.508 29.700 -0.042 0.000 0.746 248 E HN 0.296 nan 8.360 nan 0.000 0.450 249 V N 0.734 120.593 119.914 -0.091 0.000 2.255 249 V HA -0.281 3.839 4.120 0.001 0.000 0.247 249 V C 2.393 178.410 176.094 -0.128 0.000 1.051 249 V CA 2.319 64.532 62.300 -0.146 0.000 1.018 249 V CB -0.778 30.961 31.823 -0.140 0.000 0.641 249 V HN 0.409 nan 8.190 nan 0.000 0.445 250 T N -0.799 113.709 114.554 -0.076 0.000 2.915 250 T HA -0.185 4.165 4.350 0.001 0.000 0.269 250 T C 1.819 176.496 174.700 -0.039 0.000 1.071 250 T CA 1.321 63.391 62.100 -0.050 0.000 1.132 250 T CB -0.143 68.710 68.868 -0.025 0.000 0.878 250 T HN 0.569 nan 8.240 nan 0.000 0.479 251 Q N 0.318 120.095 119.800 -0.039 0.000 2.226 251 Q HA 0.006 4.347 4.340 0.001 0.000 0.199 251 Q C 1.348 177.331 176.000 -0.028 0.000 0.945 251 Q CA 0.786 56.574 55.803 -0.026 0.000 0.861 251 Q CB 0.169 28.896 28.738 -0.019 0.000 0.953 251 Q HN 0.401 nan 8.270 nan 0.000 0.490 252 D N 0.427 120.801 120.400 -0.044 0.000 2.340 252 D HA 0.067 4.707 4.640 0.001 0.000 0.220 252 D C -0.180 176.093 176.300 -0.046 0.000 1.039 252 D CA 0.364 54.342 54.000 -0.037 0.000 0.866 252 D CB 0.171 40.949 40.800 -0.038 0.000 0.913 252 D HN 0.073 nan 8.370 nan 0.000 0.523 253 N N -0.645 118.002 118.700 -0.088 0.000 2.240 253 N HA 0.097 4.838 4.740 0.001 0.000 0.302 253 N C 0.492 176.000 175.510 -0.004 0.000 1.106 253 N CA -0.293 52.692 53.050 -0.108 0.000 0.778 253 N CB 2.046 40.228 38.487 -0.508 0.000 1.431 253 N HN -0.191 nan 8.380 nan 0.000 0.479 254 S N -0.981 114.797 115.700 0.130 0.000 2.650 254 S HA 0.105 4.576 4.470 0.001 0.000 0.219 254 S C 0.107 174.787 174.600 0.134 0.000 0.960 254 S CA 0.367 58.636 58.200 0.116 0.000 0.925 254 S CB -0.032 63.236 63.200 0.113 0.000 0.775 254 S HN 0.611 nan 8.310 nan 0.000 0.525 255 D N 0.244 120.746 120.400 0.170 0.000 2.808 255 D HA 0.098 4.738 4.640 0.001 0.000 0.294 255 D C -1.779 174.596 176.300 0.126 0.000 1.278 255 D CA -0.533 53.565 54.000 0.162 0.000 0.756 255 D CB 0.846 41.769 40.800 0.206 0.000 1.271 255 D HN 0.172 nan 8.370 nan 0.000 0.425 256 E N 1.530 121.805 120.200 0.125 0.000 1.881 256 E HA 0.327 4.678 4.350 0.001 0.000 0.264 256 E C -1.162 175.560 176.600 0.203 0.000 1.243 256 E CA 0.022 56.476 56.400 0.090 0.000 0.965 256 E CB -0.319 29.448 29.700 0.111 0.000 1.055 256 E HN 0.360 nan 8.360 nan 0.000 0.412 257 Y N 0.308 120.631 120.300 0.038 0.000 2.702 257 Y HA 0.493 5.043 4.550 0.001 0.000 0.336 257 Y C 0.281 176.191 175.900 0.017 0.000 1.203 257 Y CA -0.912 57.212 58.100 0.039 0.000 1.072 257 Y CB 0.529 39.013 38.460 0.040 0.000 1.327 257 Y HN 0.267 nan 8.280 nan 0.000 0.456 258 G N 1.246 110.102 108.800 0.093 0.000 2.182 258 G HA2 -0.241 3.720 3.960 0.001 0.000 0.248 258 G HA3 -0.241 3.720 3.960 0.001 0.000 0.248 258 G C -0.050 174.801 174.900 -0.081 0.000 1.042 258 G CA 0.223 45.318 45.100 -0.008 0.000 0.775 258 G HN 1.250 nan 8.290 nan 0.000 0.501 259 I N -2.521 118.008 120.570 -0.069 0.000 3.432 259 I HA 0.811 4.981 4.170 0.001 0.000 0.291 259 I C 0.458 176.505 176.117 -0.118 0.000 1.127 259 I CA -0.805 60.428 61.300 -0.113 0.000 0.962 259 I CB 1.242 39.151 38.000 -0.152 0.000 1.550 259 I HN 0.059 nan 8.210 nan 0.000 0.736 260 S N 0.487 116.089 115.700 -0.164 0.000 2.521 260 S HA 0.549 5.020 4.470 0.001 0.000 0.295 260 S C -0.859 173.552 174.600 -0.316 0.000 1.098 260 S CA -0.734 57.360 58.200 -0.176 0.000 0.999 260 S CB 1.762 64.893 63.200 -0.115 0.000 1.034 260 S HN 0.614 nan 8.310 nan 0.000 0.483 261 Q N 1.515 121.090 119.800 -0.375 0.000 2.423 261 Q HA 0.618 4.959 4.340 0.001 0.000 0.278 261 Q C -1.345 174.185 176.000 -0.784 0.000 1.097 261 Q CA -0.904 54.485 55.803 -0.690 0.000 0.809 261 Q CB 1.976 30.248 28.738 -0.776 0.000 1.391 261 Q HN 0.436 nan 8.270 nan 0.000 0.428 262 I N 1.934 121.794 120.570 -1.183 0.000 2.466 262 I HA 0.453 4.624 4.170 0.001 0.000 0.289 262 I C -1.127 174.310 176.117 -1.133 0.000 1.026 262 I CA -0.529 60.099 61.300 -1.121 0.000 1.078 262 I CB 1.066 38.098 38.000 -1.614 0.000 1.249 262 I HN 0.565 nan 8.210 nan 0.000 0.429 263 F N 6.414 126.165 119.950 -0.332 0.000 2.493 263 F HA 0.628 5.155 4.527 0.001 0.000 0.329 263 F C 0.154 175.855 175.800 -0.165 0.000 1.126 263 F CA -0.558 57.327 58.000 -0.192 0.000 0.937 263 F CB 1.767 40.663 39.000 -0.173 0.000 1.146 263 F HN 0.133 nan 8.300 nan 0.000 0.442 264 I N 2.582 123.186 120.570 0.057 0.000 2.582 264 I HA 0.768 4.938 4.170 0.001 0.000 0.292 264 I C -0.814 175.337 176.117 0.058 0.000 1.066 264 I CA -0.961 60.364 61.300 0.042 0.000 1.053 264 I CB 2.175 40.208 38.000 0.055 0.000 1.241 264 I HN 0.691 nan 8.210 nan 0.000 0.421 265 A N 7.129 129.966 122.820 0.028 0.000 2.393 265 A HA 0.911 5.231 4.320 0.001 0.000 0.306 265 A C -1.023 176.612 177.584 0.085 0.000 1.050 265 A CA -0.449 51.602 52.037 0.022 0.000 0.724 265 A CB 1.264 20.184 19.000 -0.133 0.000 1.248 265 A HN 0.636 nan 8.150 nan 0.000 0.424 266 I N 1.207 121.880 120.570 0.171 0.000 2.498 266 I HA 0.320 4.491 4.170 0.001 0.000 0.290 266 I C 0.093 176.379 176.117 0.281 0.000 1.032 266 I CA -0.472 60.940 61.300 0.186 0.000 1.073 266 I CB 2.096 40.170 38.000 0.123 0.000 1.251 266 I HN 0.819 nan 8.210 nan 0.000 0.426 267 E N 3.489 123.843 120.200 0.257 0.000 2.373 267 E HA 0.199 4.550 4.350 0.001 0.000 0.267 267 E C -0.114 176.491 176.600 0.009 0.000 1.032 267 E CA -0.044 56.438 56.400 0.137 0.000 0.889 267 E CB 1.301 31.081 29.700 0.132 0.000 0.984 267 E HN 0.479 nan 8.360 nan 0.000 0.425 268 V N 3.321 123.172 119.914 -0.105 0.000 2.996 268 V HA -0.066 4.054 4.120 0.001 0.000 0.235 268 V C 1.082 177.123 176.094 -0.087 0.000 1.205 268 V CA 0.300 62.553 62.300 -0.078 0.000 1.225 268 V CB 0.040 31.811 31.823 -0.087 0.000 0.995 268 V HN 0.663 nan 8.190 nan 0.000 0.484 269 D N 1.116 121.435 120.400 -0.134 0.000 2.221 269 D HA -0.167 4.474 4.640 0.001 0.000 0.204 269 D C 1.857 178.117 176.300 -0.067 0.000 0.982 269 D CA 1.190 55.127 54.000 -0.104 0.000 0.857 269 D CB -0.039 40.681 40.800 -0.132 0.000 0.934 269 D HN 0.419 nan 8.370 nan 0.000 0.475 270 K N -0.228 120.139 120.400 -0.055 0.000 2.426 270 K HA 0.144 4.464 4.320 0.001 0.000 0.193 270 K C 1.748 178.337 176.600 -0.019 0.000 1.028 270 K CA 0.087 56.356 56.287 -0.030 0.000 1.047 270 K CB 0.519 33.009 32.500 -0.017 0.000 0.821 270 K HN 0.151 nan 8.250 nan 0.000 0.513 271 L N 0.058 121.269 121.223 -0.020 0.000 2.515 271 L HA 0.333 4.673 4.340 0.001 0.000 0.223 271 L C 0.568 177.429 176.870 -0.015 0.000 1.079 271 L CA 0.037 54.871 54.840 -0.011 0.000 0.857 271 L CB 0.624 42.681 42.059 -0.003 0.000 1.050 271 L HN 0.074 nan 8.230 nan 0.000 0.476 272 I N 0.275 120.830 120.570 -0.024 0.000 2.722 272 I HA 0.198 4.369 4.170 0.001 0.000 0.292 272 I C -1.554 174.544 176.117 -0.032 0.000 1.267 272 I CA -0.893 60.392 61.300 -0.025 0.000 1.036 272 I CB 2.150 40.136 38.000 -0.023 0.000 1.281 272 I HN -0.007 nan 8.210 nan 0.000 0.423 273 D N 4.988 125.371 120.400 -0.029 0.000 2.344 273 D HA 0.293 4.934 4.640 0.001 0.000 0.244 273 D C 1.223 177.503 176.300 -0.034 0.000 1.134 273 D CA 0.040 54.021 54.000 -0.031 0.000 0.930 273 D CB 1.401 42.186 40.800 -0.025 0.000 1.175 273 D HN 0.620 nan 8.370 nan 0.000 0.437 274 G N 1.000 109.778 108.800 -0.038 0.000 2.553 274 G HA2 -0.226 3.735 3.960 0.001 0.000 0.218 274 G HA3 -0.226 3.735 3.960 0.001 0.000 0.218 274 G C -0.743 174.138 174.900 -0.031 0.000 1.195 274 G CA 0.791 45.868 45.100 -0.039 0.000 0.779 274 G HN 0.527 nan 8.290 nan 0.000 0.577 275 P HA -0.084 nan 4.420 nan 0.000 0.216 275 P C 2.061 179.349 177.300 -0.020 0.000 1.154 275 P CA 2.134 65.221 63.100 -0.022 0.000 0.865 275 P CB -0.257 31.431 31.700 -0.019 0.000 0.789 276 T N -0.971 113.570 114.554 -0.021 0.000 2.857 276 T HA -0.097 4.253 4.350 0.001 0.000 0.266 276 T C 1.849 176.537 174.700 -0.021 0.000 1.048 276 T CA 0.710 62.798 62.100 -0.020 0.000 1.139 276 T CB -0.415 68.441 68.868 -0.020 0.000 0.874 276 T HN 0.114 nan 8.240 nan 0.000 0.455 277 R N 1.693 122.178 120.500 -0.025 0.000 2.082 277 R HA -0.165 4.175 4.340 0.001 0.000 0.234 277 R C 1.640 177.926 176.300 -0.023 0.000 1.136 277 R CA 2.096 58.180 56.100 -0.027 0.000 0.935 277 R CB -0.670 29.608 30.300 -0.036 0.000 0.842 277 R HN 0.344 nan 8.270 nan 0.000 0.430 278 D N 0.541 120.926 120.400 -0.024 0.000 2.123 278 D HA -0.162 4.479 4.640 0.001 0.000 0.196 278 D C 1.838 178.131 176.300 -0.012 0.000 0.992 278 D CA 1.540 55.529 54.000 -0.020 0.000 0.833 278 D CB -0.273 40.514 40.800 -0.022 0.000 0.954 278 D HN 0.435 nan 8.370 nan 0.000 0.455 279 A N 1.699 124.511 122.820 -0.013 0.000 1.845 279 A HA -0.213 4.107 4.320 0.001 0.000 0.215 279 A C 2.129 179.706 177.584 -0.010 0.000 1.195 279 A CA 1.528 53.559 52.037 -0.010 0.000 0.616 279 A CB -0.462 18.530 19.000 -0.013 0.000 0.832 279 A HN 0.113 nan 8.150 nan 0.000 0.443 280 K N -0.485 119.906 120.400 -0.015 0.000 2.063 280 K HA -0.080 4.241 4.320 0.001 0.000 0.208 280 K C 1.903 178.498 176.600 -0.009 0.000 1.048 280 K CA 1.445 57.722 56.287 -0.018 0.000 0.928 280 K CB -0.399 32.089 32.500 -0.020 0.000 0.713 280 K HN 0.467 nan 8.250 nan 0.000 0.442 281 L N 0.520 121.741 121.223 -0.003 0.000 2.109 281 L HA -0.176 4.165 4.340 0.001 0.000 0.207 281 L C 2.657 179.540 176.870 0.023 0.000 1.086 281 L CA 0.884 55.730 54.840 0.009 0.000 0.760 281 L CB -0.247 41.816 42.059 0.006 0.000 0.910 281 L HN 0.156 nan 8.230 nan 0.000 0.437 282 Q N 0.433 120.244 119.800 0.017 0.000 2.124 282 Q HA -0.219 4.121 4.340 0.001 0.000 0.202 282 Q C 2.229 178.251 176.000 0.037 0.000 0.977 282 Q CA 1.568 57.388 55.803 0.028 0.000 0.850 282 Q CB -0.137 28.612 28.738 0.018 0.000 0.901 282 Q HN 0.212 nan 8.270 nan 0.000 0.429 283 R N -0.582 119.931 120.500 0.021 0.000 2.096 283 R HA -0.008 4.332 4.340 0.001 0.000 0.235 283 R C 0.533 176.862 176.300 0.047 0.000 1.127 283 R CA 0.539 56.651 56.100 0.020 0.000 0.968 283 R CB -0.166 30.120 30.300 -0.022 0.000 0.861 283 R HN 0.264 nan 8.270 nan 0.000 0.440 287 Y N 1.768 122.067 120.300 -0.002 0.000 2.333 287 Y HA -0.129 4.421 4.550 0.001 0.000 0.290 287 Y C 1.922 177.816 175.900 -0.010 0.000 1.144 287 Y CA 1.365 59.462 58.100 -0.005 0.000 1.228 287 Y CB 0.387 38.844 38.460 -0.005 0.000 0.985 287 Y HN -0.127 nan 8.280 nan 0.000 0.542 288 V N -0.843 119.089 119.914 0.031 0.000 2.341 288 V HA -0.232 3.889 4.120 0.001 0.000 0.240 288 V C 2.509 178.563 176.094 -0.067 0.000 1.035 288 V CA 2.064 64.335 62.300 -0.048 0.000 1.033 288 V CB -0.976 30.836 31.823 -0.018 0.000 0.678 288 V HN 0.572 nan 8.190 nan 0.000 0.464 289 T N -0.480 114.054 114.554 -0.033 0.000 2.881 289 T HA -0.163 4.188 4.350 0.001 0.000 0.270 289 T C 1.662 176.341 174.700 -0.036 0.000 1.068 289 T CA 1.709 63.791 62.100 -0.030 0.000 1.131 289 T CB -0.545 68.321 68.868 -0.003 0.000 0.871 289 T HN 0.562 nan 8.240 nan 0.000 0.479 290 S N 0.726 116.401 115.700 -0.042 0.000 2.631 290 S HA 0.599 5.070 4.470 0.001 0.000 0.217 290 S C 0.850 175.400 174.600 -0.084 0.000 0.958 290 S CA -0.317 57.856 58.200 -0.046 0.000 0.920 290 S CB -0.514 62.671 63.200 -0.024 0.000 0.776 290 S HN 0.816 nan 8.310 nan 0.000 0.517 291 A N 1.596 124.349 122.820 -0.111 0.000 2.351 291 A HA 0.413 4.733 4.320 0.001 0.000 0.257 291 A C 0.470 178.004 177.584 -0.084 0.000 1.087 291 A CA -0.492 51.467 52.037 -0.130 0.000 0.798 291 A CB 0.171 19.080 19.000 -0.152 0.000 1.033 291 A HN 0.353 nan 8.150 nan 0.000 0.488 292 E N 1.444 121.597 120.200 -0.077 0.000 2.498 292 E HA 0.001 4.351 4.350 0.001 0.000 0.252 292 E C 0.005 176.577 176.600 -0.047 0.000 1.025 292 E CA 0.461 56.830 56.400 -0.053 0.000 0.938 292 E CB 0.178 29.850 29.700 -0.047 0.000 0.947 292 E HN 0.464 nan 8.360 nan 0.000 0.478 293 R N 1.543 122.020 120.500 -0.038 0.000 2.543 293 R HA 0.171 4.511 4.340 0.001 0.000 0.277 293 R C 1.131 177.415 176.300 -0.028 0.000 1.074 293 R CA 0.093 56.173 56.100 -0.033 0.000 1.076 293 R CB 0.486 30.770 30.300 -0.027 0.000 0.993 293 R HN 0.478 nan 8.270 nan 0.000 0.459 294 A N 1.696 124.500 122.820 -0.027 0.000 2.119 294 A HA -0.084 4.236 4.320 0.001 0.000 0.217 294 A C 0.337 177.910 177.584 -0.018 0.000 1.153 294 A CA 0.982 53.006 52.037 -0.022 0.000 0.692 294 A CB -0.011 18.977 19.000 -0.021 0.000 0.799 294 A HN 0.692 nan 8.150 nan 0.000 0.458 295 D N -1.158 119.231 120.400 -0.018 0.000 2.478 295 D HA 0.202 4.842 4.640 0.001 0.000 0.240 295 D C 0.319 176.610 176.300 -0.015 0.000 1.364 295 D CA -0.412 53.579 54.000 -0.015 0.000 0.987 295 D CB 0.855 41.647 40.800 -0.013 0.000 1.328 295 D HN -0.041 nan 8.370 nan 0.000 0.584 296 E N 2.228 122.419 120.200 -0.014 0.000 2.219 296 E HA -0.170 4.180 4.350 0.001 0.000 0.198 296 E C 0.749 177.342 176.600 -0.012 0.000 0.998 296 E CA 0.872 57.264 56.400 -0.013 0.000 0.818 296 E CB 0.043 29.736 29.700 -0.011 0.000 0.741 296 E HN 0.452 nan 8.360 nan 0.000 0.477 297 N N 0.214 118.908 118.700 -0.011 0.000 2.461 297 N HA -0.045 4.695 4.740 0.001 0.000 0.188 297 N C -0.064 175.440 175.510 -0.010 0.000 1.134 297 N CA 0.373 53.417 53.050 -0.010 0.000 0.878 297 N CB 0.363 38.845 38.487 -0.009 0.000 0.972 297 N HN -0.045 nan 8.380 nan 0.000 0.456 298 Q N 0.525 120.317 119.800 -0.013 0.000 2.347 298 Q HA 0.449 4.789 4.340 0.001 0.000 0.265 298 Q C -1.072 174.918 176.000 -0.018 0.000 1.024 298 Q CA -0.512 55.282 55.803 -0.014 0.000 0.731 298 Q CB 1.627 30.356 28.738 -0.015 0.000 1.245 298 Q HN 0.194 nan 8.270 nan 0.000 0.472 299 A N 4.030 126.841 122.820 -0.016 0.000 2.445 299 A HA 0.310 4.631 4.320 0.001 0.000 0.242 299 A C 0.269 177.838 177.584 -0.025 0.000 1.075 299 A CA -0.157 51.869 52.037 -0.017 0.000 0.777 299 A CB 0.156 19.150 19.000 -0.010 0.000 1.013 299 A HN 0.768 nan 8.150 nan 0.000 0.493 300 I N 2.892 123.443 120.570 -0.032 0.000 2.406 300 I HA 0.153 4.324 4.170 0.001 0.000 0.293 300 I C 0.961 177.047 176.117 -0.051 0.000 1.101 300 I CA 0.083 61.356 61.300 -0.044 0.000 1.334 300 I CB -0.013 37.957 38.000 -0.051 0.000 1.421 300 I HN 0.752 nan 8.210 nan 0.000 0.513 301 R N 6.246 126.709 120.500 -0.061 0.000 2.486 301 R HA 0.710 5.050 4.340 0.001 0.000 0.286 301 R C -1.099 175.109 176.300 -0.154 0.000 0.999 301 R CA -0.875 55.175 56.100 -0.084 0.000 0.993 301 R CB 1.240 31.505 30.300 -0.058 0.000 1.084 301 R HN 0.402 nan 8.270 nan 0.000 0.487 302 L N 2.895 123.935 121.223 -0.304 0.000 2.375 302 L HA 0.379 4.719 4.340 0.001 0.000 0.271 302 L C -1.778 174.880 176.870 -0.353 0.000 1.107 302 L CA -2.226 52.347 54.840 -0.446 0.000 0.806 302 L CB 1.144 42.673 42.059 -0.883 0.000 1.146 302 L HN 0.595 nan 8.230 nan 0.000 0.447 303 P HA -0.008 nan 4.420 nan 0.000 0.263 303 P C 0.673 178.030 177.300 0.096 0.000 1.195 303 P CA 0.810 63.888 63.100 -0.037 0.000 0.762 303 P CB 0.870 32.573 31.700 0.005 0.000 0.799 304 G N 2.889 111.752 108.800 0.105 0.000 2.234 304 G HA2 -0.320 3.640 3.960 0.001 0.000 0.260 304 G HA3 -0.320 3.640 3.960 0.001 0.000 0.260 304 G C 1.067 176.176 174.900 0.348 0.000 0.987 304 G CA 0.373 45.658 45.100 0.309 0.000 0.625 304 G HN 0.725 nan 8.290 nan 0.000 0.532 305 H N 1.109 120.216 119.070 0.061 0.000 2.489 305 H HA -0.055 4.501 4.556 0.001 0.000 0.293 305 H C 2.595 177.927 175.328 0.007 0.000 1.066 305 H CA 1.155 57.250 56.048 0.077 0.000 1.305 305 H CB 0.202 29.988 29.762 0.040 0.000 1.386 305 H HN 0.726 nan 8.280 nan 0.000 0.551 306 E N 1.339 121.513 120.200 -0.042 0.000 2.268 306 E HA -0.166 4.185 4.350 0.001 0.000 0.195 306 E C 1.317 177.835 176.600 -0.136 0.000 0.995 306 E CA 0.817 57.132 56.400 -0.143 0.000 0.836 306 E CB -0.507 29.026 29.700 -0.278 0.000 0.763 306 E HN 0.400 nan 8.360 nan 0.000 0.491 307 F N 2.000 121.977 119.950 0.045 0.000 2.451 307 F HA 0.007 4.534 4.527 0.001 0.000 0.299 307 F C 2.256 178.008 175.800 -0.079 0.000 1.101 307 F CA 1.241 59.174 58.000 -0.112 0.000 1.436 307 F CB -0.412 38.395 39.000 -0.322 0.000 1.074 307 F HN 0.012 nan 8.300 nan 0.000 0.553 308 T N -1.424 113.258 114.554 0.212 0.000 2.953 308 T HA -0.085 4.266 4.350 0.001 0.000 0.247 308 T C 2.254 177.009 174.700 0.092 0.000 1.029 308 T CA 1.659 63.869 62.100 0.183 0.000 1.144 308 T CB -0.415 68.558 68.868 0.175 0.000 0.870 308 T HN 0.349 nan 8.240 nan 0.000 0.446 309 T N 1.636 116.232 114.554 0.069 0.000 2.777 309 T HA 0.071 4.422 4.350 0.001 0.000 0.266 309 T C 2.066 176.790 174.700 0.038 0.000 1.040 309 T CA 0.759 62.886 62.100 0.044 0.000 1.141 309 T CB -0.782 68.108 68.868 0.036 0.000 0.868 309 T HN 0.202 nan 8.240 nan 0.000 0.444 310 L N 0.103 121.349 121.223 0.038 0.000 2.083 310 L HA 0.036 4.377 4.340 0.001 0.000 0.209 310 L C 2.627 179.528 176.870 0.051 0.000 1.083 310 L CA 0.841 55.711 54.840 0.050 0.000 0.752 310 L CB -0.633 41.463 42.059 0.062 0.000 0.899 310 L HN 0.239 nan 8.230 nan 0.000 0.433 311 L N 0.228 121.475 121.223 0.040 0.000 1.994 311 L HA -0.170 4.171 4.340 0.001 0.000 0.208 311 L C 2.647 179.529 176.870 0.021 0.000 1.071 311 L CA 2.158 57.009 54.840 0.019 0.000 0.745 311 L CB -0.820 41.239 42.059 0.000 0.000 0.892 311 L HN 0.144 nan 8.230 nan 0.000 0.431 312 A N -0.856 121.979 122.820 0.026 0.000 1.908 312 A HA -0.285 4.035 4.320 0.001 0.000 0.218 312 A C 2.338 179.934 177.584 0.020 0.000 1.181 312 A CA 1.893 53.941 52.037 0.019 0.000 0.627 312 A CB -0.804 18.209 19.000 0.022 0.000 0.818 312 A HN 0.669 nan 8.150 nan 0.000 0.445 313 E N 0.068 120.284 120.200 0.027 0.000 2.051 313 E HA -0.211 4.139 4.350 0.001 0.000 0.192 313 E C 1.782 178.401 176.600 0.032 0.000 0.991 313 E CA 1.349 57.766 56.400 0.027 0.000 0.799 313 E CB -0.316 29.403 29.700 0.032 0.000 0.748 313 E HN 0.776 nan 8.360 nan 0.000 0.449 314 N N -0.209 118.518 118.700 0.045 0.000 2.289 314 N HA -0.121 4.619 4.740 0.001 0.000 0.184 314 N C 1.728 177.262 175.510 0.040 0.000 1.016 314 N CA 0.509 53.592 53.050 0.056 0.000 0.872 314 N CB 0.018 38.550 38.487 0.076 0.000 0.973 314 N HN 0.102 nan 8.380 nan 0.000 0.433 315 R N 0.343 120.858 120.500 0.024 0.000 2.275 315 R HA 0.138 4.479 4.340 0.001 0.000 0.199 315 R C 1.636 177.940 176.300 0.007 0.000 0.989 315 R CA 0.373 56.479 56.100 0.011 0.000 1.016 315 R CB 0.270 30.565 30.300 -0.009 0.000 0.918 315 R HN 0.203 nan 8.270 nan 0.000 0.473 316 R N -0.348 120.158 120.500 0.010 0.000 2.206 316 R HA 0.138 4.479 4.340 0.001 0.000 0.198 316 R C 0.714 177.016 176.300 0.004 0.000 0.986 316 R CA 0.538 56.641 56.100 0.005 0.000 1.029 316 R CB 0.348 30.651 30.300 0.006 0.000 0.966 316 R HN 0.175 nan 8.270 nan 0.000 0.487 317 N N -0.118 118.587 118.700 0.008 0.000 2.159 317 N HA 0.123 4.864 4.740 0.001 0.000 0.217 317 N C 0.325 175.836 175.510 0.001 0.000 1.223 317 N CA 0.683 53.734 53.050 0.002 0.000 0.896 317 N CB 1.813 40.302 38.487 0.003 0.000 1.064 317 N HN 0.201 nan 8.380 nan 0.000 0.518 318 G N 1.563 110.370 108.800 0.011 0.000 2.781 318 G HA2 -0.216 3.744 3.960 0.001 0.000 0.683 318 G HA3 -0.216 3.744 3.960 0.001 0.000 0.683 318 G C -0.697 174.218 174.900 0.025 0.000 1.390 318 G CA -0.769 44.337 45.100 0.010 0.000 0.850 318 G HN 0.148 nan 8.290 nan 0.000 0.557 319 I N 0.727 121.313 120.570 0.027 0.000 2.396 319 I HA 0.415 4.586 4.170 0.001 0.000 0.292 319 I C 0.785 176.916 176.117 0.024 0.000 0.999 319 I CA -0.404 60.937 61.300 0.068 0.000 1.310 319 I CB 1.664 39.712 38.000 0.080 0.000 1.404 319 I HN 0.480 nan 8.210 nan 0.000 0.496 320 T N 5.753 120.352 114.554 0.075 0.000 2.771 320 T HA 0.525 4.875 4.350 0.001 0.000 0.281 320 T C -0.264 174.441 174.700 0.009 0.000 0.982 320 T CA -0.448 61.640 62.100 -0.020 0.000 0.978 320 T CB 1.436 70.263 68.868 -0.069 0.000 0.930 320 T HN 0.213 nan 8.240 nan 0.000 0.447 321 V N 3.002 122.891 119.914 -0.041 0.000 2.735 321 V HA 0.336 4.456 4.120 0.001 0.000 0.310 321 V C 0.150 176.251 176.094 0.011 0.000 1.061 321 V CA -1.157 61.168 62.300 0.041 0.000 0.913 321 V CB 2.094 33.979 31.823 0.103 0.000 1.005 321 V HN 0.854 nan 8.190 nan 0.000 0.428 322 D N 2.651 123.078 120.400 0.045 0.000 2.493 322 D HA -0.049 4.591 4.640 0.001 0.000 0.240 322 D C 0.670 177.032 176.300 0.104 0.000 1.142 322 D CA 0.118 54.144 54.000 0.042 0.000 0.872 322 D CB 1.270 42.098 40.800 0.047 0.000 1.173 322 D HN 0.577 nan 8.370 nan 0.000 0.467 323 D N 2.056 122.500 120.400 0.074 0.000 2.123 323 D HA -0.185 4.455 4.640 0.001 0.000 0.196 323 D C 1.997 178.386 176.300 0.148 0.000 0.992 323 D CA 1.566 55.635 54.000 0.115 0.000 0.833 323 D CB -0.095 40.743 40.800 0.064 0.000 0.954 323 D HN 0.540 nan 8.370 nan 0.000 0.455 324 S N 0.476 116.238 115.700 0.104 0.000 2.356 324 S HA -0.127 4.343 4.470 0.001 0.000 0.223 324 S C 2.350 177.019 174.600 0.116 0.000 1.032 324 S CA 1.087 59.342 58.200 0.091 0.000 1.005 324 S CB -0.830 62.409 63.200 0.065 0.000 0.867 324 S HN 0.102 nan 8.310 nan 0.000 0.449 325 V N 0.972 120.972 119.914 0.143 0.000 2.287 325 V HA -0.163 3.958 4.120 0.001 0.000 0.248 325 V C 2.236 178.450 176.094 0.199 0.000 1.053 325 V CA 1.952 64.356 62.300 0.172 0.000 1.027 325 V CB -1.130 30.817 31.823 0.206 0.000 0.646 325 V HN 0.725 nan 8.190 nan 0.000 0.447 326 W N 0.690 122.015 121.300 0.042 0.000 2.392 326 W HA -0.203 4.457 4.660 0.001 0.000 0.279 326 W C 2.339 178.867 176.519 0.016 0.000 1.225 326 W CA 1.705 59.059 57.345 0.015 0.000 1.233 326 W CB -0.060 29.393 29.460 -0.010 0.000 1.122 326 W HN 0.329 nan 8.180 nan 0.000 0.561 327 A N 0.942 123.811 122.820 0.083 0.000 1.873 327 A HA -0.201 4.120 4.320 0.001 0.000 0.215 327 A C 2.004 179.546 177.584 -0.069 0.000 1.186 327 A CA 1.680 53.713 52.037 -0.007 0.000 0.616 327 A CB -0.792 18.241 19.000 0.054 0.000 0.823 327 A HN 0.239 nan 8.150 nan 0.000 0.442 328 K N -0.334 120.055 120.400 -0.018 0.000 2.152 328 K HA -0.083 4.238 4.320 0.001 0.000 0.206 328 K C 1.758 178.327 176.600 -0.052 0.000 1.048 328 K CA 1.408 57.685 56.287 -0.016 0.000 0.933 328 K CB -0.382 32.136 32.500 0.029 0.000 0.721 328 K HN 0.561 nan 8.250 nan 0.000 0.447 329 I N 1.154 121.656 120.570 -0.113 0.000 2.353 329 I HA -0.233 3.938 4.170 0.001 0.000 0.248 329 I C 2.328 178.276 176.117 -0.282 0.000 1.119 329 I CA 0.936 62.136 61.300 -0.167 0.000 1.417 329 I CB -0.180 37.618 38.000 -0.337 0.000 1.078 329 I HN 0.155 nan 8.210 nan 0.000 0.421 330 Q N 0.665 120.231 119.800 -0.390 0.000 2.167 330 Q HA -0.066 4.275 4.340 0.001 0.000 0.202 330 Q C 2.393 178.301 176.000 -0.155 0.000 0.970 330 Q CA 1.534 57.150 55.803 -0.311 0.000 0.855 330 Q CB -0.355 28.206 28.738 -0.294 0.000 0.911 330 Q HN 0.529 nan 8.270 nan 0.000 0.438 331 A N 0.458 123.210 122.820 -0.113 0.000 1.968 331 A HA -0.101 4.219 4.320 0.001 0.000 0.217 331 A C 2.045 179.594 177.584 -0.059 0.000 1.169 331 A CA 0.705 52.702 52.037 -0.066 0.000 0.638 331 A CB -0.380 18.593 19.000 -0.045 0.000 0.812 331 A HN 0.245 nan 8.150 nan 0.000 0.446 332 L N -0.540 120.646 121.223 -0.061 0.000 2.187 332 L HA -0.083 4.257 4.340 0.001 0.000 0.213 332 L C 1.874 178.717 176.870 -0.044 0.000 1.100 332 L CA 1.356 56.169 54.840 -0.046 0.000 0.765 332 L CB -0.483 41.563 42.059 -0.021 0.000 0.904 332 L HN 0.377 nan 8.230 nan 0.000 0.437 333 L N -1.587 119.602 121.223 -0.056 0.000 2.629 333 L HA 0.100 4.441 4.340 0.001 0.000 0.230 333 L C 0.471 177.316 176.870 -0.041 0.000 1.151 333 L CA -0.327 54.485 54.840 -0.047 0.000 0.924 333 L CB -0.296 41.725 42.059 -0.062 0.000 1.137 333 L HN 0.180 nan 8.230 nan 0.000 0.457 334 E N 0.000 120.175 120.200 -0.041 0.000 2.725 334 E HA 0.000 4.350 4.350 0.001 0.000 0.291 334 E CA 0.000 56.380 56.400 -0.033 0.000 0.976 334 E CB 0.000 29.684 29.700 -0.027 0.000 0.812 334 E HN 0.000 nan 8.360 nan 0.000 0.440