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 1cia_1_A DATA FIRST_RESID 6 DATA SEQUENCE MNYTKFDVKN WVRREHFEFY RHRLPCGFSL TSKIDITTLK KSLDDSAYKF DATA SEQUENCE YPVMIYLIAQ AVNQFDELRM AIKXDDELIV WDSVDPQFTV FHQETETFSA DATA SEQUENCE LSCPYSSDID QFMVNYLSVM ERYKSDTKLF PQGVTPENHL NISALPWVNF DATA SEQUENCE DSFNLNVANF TDYFAPIITM AKYQQEGDRL LLPLSVQVHQ AVCDGFHVAR DATA SEQUENCE FINRLQELCN SKLK 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 6 M HA 0.000 nan 4.480 nan 0.000 0.227 6 M C 0.000 176.214 176.300 -0.144 0.000 1.140 6 M CA 0.000 55.191 55.300 -0.181 0.000 0.988 6 M CB 0.000 32.349 32.600 -0.418 0.000 1.302 7 N N -0.492 118.216 118.700 0.014 0.000 2.416 7 N HA 0.386 5.109 4.740 -0.028 0.000 0.215 7 N C -0.252 175.455 175.510 0.328 0.000 1.208 7 N CA 0.143 53.291 53.050 0.165 0.000 0.834 7 N CB -0.091 38.538 38.487 0.238 0.000 1.072 7 N HN 0.894 nan 8.380 nan 0.000 0.472 8 Y N -2.402 117.976 120.300 0.129 0.000 2.689 8 Y HA 0.667 5.202 4.550 -0.026 0.000 0.333 8 Y C -0.906 174.964 175.900 -0.049 0.000 1.190 8 Y CA -1.361 56.747 58.100 0.014 0.000 1.063 8 Y CB 0.856 39.195 38.460 -0.202 0.000 1.294 8 Y HN 0.007 nan 8.280 nan 0.000 0.466 9 T N -1.267 113.373 114.554 0.143 0.000 2.912 9 T HA 0.545 4.878 4.350 -0.028 0.000 0.299 9 T C -1.403 173.348 174.700 0.084 0.000 1.052 9 T CA -1.117 61.008 62.100 0.042 0.000 0.996 9 T CB 1.560 70.423 68.868 -0.008 0.000 1.070 9 T HN 0.700 nan 8.240 nan 0.000 0.465 10 K N 2.169 122.605 120.400 0.059 0.000 2.350 10 K HA 0.405 4.708 4.320 -0.028 0.000 0.279 10 K C -0.446 176.154 176.600 -0.001 0.000 1.027 10 K CA -0.778 55.535 56.287 0.043 0.000 0.969 10 K CB -0.009 32.512 32.500 0.035 0.000 0.954 10 K HN 0.615 nan 8.250 nan 0.000 0.474 11 F N 1.918 121.752 119.950 -0.194 0.000 2.384 11 F HA 0.208 4.719 4.527 -0.027 0.000 0.338 11 F C 0.729 176.385 175.800 -0.240 0.000 1.103 11 F CA -1.073 56.756 58.000 -0.286 0.000 1.157 11 F CB 1.107 39.829 39.000 -0.464 0.000 1.167 11 F HN 0.658 nan 8.300 nan 0.000 0.529 12 D N 4.842 124.769 120.400 -0.789 0.000 2.508 12 D HA 0.109 4.732 4.640 -0.028 0.000 0.224 12 D C 0.861 177.020 176.300 -0.235 0.000 1.171 12 D CA 0.091 53.836 54.000 -0.426 0.000 1.006 12 D CB 0.333 40.886 40.800 -0.411 0.000 1.073 12 D HN 0.327 nan 8.370 nan 0.000 0.513 13 V N 3.445 123.364 119.914 0.008 0.000 2.427 13 V HA -0.212 3.892 4.120 -0.028 0.000 0.248 13 V C 2.863 179.094 176.094 0.228 0.000 1.051 13 V CA 2.317 64.752 62.300 0.225 0.000 1.048 13 V CB -1.137 30.791 31.823 0.175 0.000 0.666 13 V HN 0.640 nan 8.190 nan 0.000 0.456 14 K N 0.669 121.138 120.400 0.115 0.000 2.063 14 K HA -0.224 4.080 4.320 -0.028 0.000 0.208 14 K C 1.610 178.273 176.600 0.104 0.000 1.048 14 K CA 2.057 58.404 56.287 0.100 0.000 0.928 14 K CB -1.275 31.257 32.500 0.054 0.000 0.713 14 K HN 0.682 nan 8.250 nan 0.000 0.442 15 N N -1.031 117.716 118.700 0.078 0.000 2.279 15 N HA 0.132 4.856 4.740 -0.028 0.000 0.226 15 N C -0.551 175.066 175.510 0.178 0.000 1.126 15 N CA -0.182 52.917 53.050 0.082 0.000 0.846 15 N CB -0.065 38.431 38.487 0.016 0.000 1.050 15 N HN 0.643 nan 8.380 nan 0.000 0.502 16 W N 1.440 122.748 121.300 0.014 0.000 2.316 16 W HA 0.362 5.004 4.660 -0.030 0.000 0.321 16 W C 1.234 177.805 176.519 0.087 0.000 1.203 16 W CA -1.765 55.622 57.345 0.070 0.000 1.214 16 W CB 0.577 30.145 29.460 0.180 0.000 1.169 16 W HN 0.034 nan 8.180 nan 0.000 0.561 17 V N 3.751 123.766 119.914 0.168 0.000 2.759 17 V HA -0.064 4.039 4.120 -0.028 0.000 0.256 17 V C 1.579 177.494 176.094 -0.298 0.000 1.080 17 V CA 1.511 63.793 62.300 -0.030 0.000 1.101 17 V CB -0.644 31.191 31.823 0.019 0.000 0.698 17 V HN 0.671 nan 8.190 nan 0.000 0.477 18 R N 0.648 120.569 120.500 -0.965 0.000 2.356 18 R HA 0.202 4.525 4.340 -0.028 0.000 0.234 18 R C 2.237 178.135 176.300 -0.670 0.000 0.929 18 R CA 0.282 55.771 56.100 -1.018 0.000 1.084 18 R CB -0.047 29.350 30.300 -1.505 0.000 1.105 18 R HN 0.740 nan 8.270 nan 0.000 0.515 19 R N 0.587 120.915 120.500 -0.287 0.000 2.117 19 R HA -0.194 4.129 4.340 -0.028 0.000 0.243 19 R C 1.739 178.117 176.300 0.130 0.000 1.143 19 R CA 1.748 57.883 56.100 0.059 0.000 0.968 19 R CB -0.334 30.084 30.300 0.197 0.000 0.863 19 R HN 0.256 nan 8.270 nan 0.000 0.444 20 E N 0.421 120.666 120.200 0.075 0.000 2.112 20 E HA -0.169 4.165 4.350 -0.028 0.000 0.190 20 E C 1.518 178.100 176.600 -0.029 0.000 0.979 20 E CA 0.932 57.331 56.400 -0.001 0.000 0.814 20 E CB 0.005 29.634 29.700 -0.119 0.000 0.762 20 E HN 0.561 nan 8.360 nan 0.000 0.460 21 H N -0.356 118.699 119.070 -0.026 0.000 2.319 21 H HA -0.146 4.392 4.556 -0.029 0.000 0.299 21 H C 1.709 177.156 175.328 0.197 0.000 1.092 21 H CA 1.896 57.989 56.048 0.074 0.000 1.302 21 H CB -0.530 29.295 29.762 0.104 0.000 1.373 21 H HN 0.237 nan 8.280 nan 0.000 0.497 22 F N 1.697 121.709 119.950 0.104 0.000 2.069 22 F HA -0.210 4.305 4.527 -0.021 0.000 0.298 22 F C 2.490 178.341 175.800 0.085 0.000 1.113 22 F CA 1.926 59.972 58.000 0.077 0.000 1.214 22 F CB -0.199 38.827 39.000 0.042 0.000 0.978 22 F HN 0.096 nan 8.300 nan 0.000 0.474 23 E N -0.026 120.162 120.200 -0.020 0.000 2.072 23 E HA -0.242 4.092 4.350 -0.028 0.000 0.191 23 E C 2.111 178.646 176.600 -0.109 0.000 0.985 23 E CA 1.586 57.899 56.400 -0.145 0.000 0.801 23 E CB -0.943 28.792 29.700 0.058 0.000 0.750 23 E HN 0.440 nan 8.360 nan 0.000 0.452 24 F N -0.130 119.702 119.950 -0.196 0.000 2.069 24 F HA -0.226 4.290 4.527 -0.017 0.000 0.298 24 F C 1.592 177.241 175.800 -0.251 0.000 1.113 24 F CA 1.762 59.582 58.000 -0.299 0.000 1.214 24 F CB -0.485 38.185 39.000 -0.550 0.000 0.978 24 F HN 0.104 nan 8.300 nan 0.000 0.474 25 Y N -0.456 119.886 120.300 0.070 0.000 2.561 25 Y HA 0.071 4.601 4.550 -0.033 0.000 0.291 25 Y C 2.499 178.451 175.900 0.087 0.000 1.141 25 Y CA 0.703 58.851 58.100 0.081 0.000 1.303 25 Y CB -0.618 37.983 38.460 0.235 0.000 1.015 25 Y HN 0.046 nan 8.280 nan 0.000 0.547 26 R N -1.184 119.313 120.500 -0.004 0.000 2.090 26 R HA 0.002 4.326 4.340 -0.028 0.000 0.219 26 R C 0.922 177.182 176.300 -0.066 0.000 1.100 26 R CA 1.465 57.474 56.100 -0.151 0.000 0.991 26 R CB 0.054 29.884 30.300 -0.784 0.000 0.893 26 R HN 0.444 nan 8.270 nan 0.000 0.443 27 H N -2.885 116.122 119.070 -0.106 0.000 3.067 27 H HA 0.110 4.647 4.556 -0.031 0.000 0.241 27 H C 1.839 177.069 175.328 -0.163 0.000 0.961 27 H CA -0.127 55.857 56.048 -0.107 0.000 1.123 27 H CB 0.742 30.450 29.762 -0.091 0.000 1.448 27 H HN -0.120 nan 8.280 nan 0.000 0.457 28 R N 0.865 121.276 120.500 -0.149 0.000 2.052 28 R HA 0.118 4.441 4.340 -0.028 0.000 0.226 28 R C 0.388 176.445 176.300 -0.406 0.000 1.145 28 R CA 0.923 56.834 56.100 -0.316 0.000 0.952 28 R CB -0.736 29.284 30.300 -0.467 0.000 0.847 28 R HN 0.193 nan 8.270 nan 0.000 0.431 29 L N 2.409 123.259 121.223 -0.622 0.000 2.495 29 L HA 0.551 4.874 4.340 -0.028 0.000 0.248 29 L C -2.708 174.131 176.870 -0.053 0.000 1.229 29 L CA -2.623 51.999 54.840 -0.364 0.000 0.942 29 L CB 1.855 43.569 42.059 -0.574 0.000 1.242 29 L HN 0.075 nan 8.230 nan 0.000 0.484 30 P HA 0.301 nan 4.420 nan 0.000 0.271 30 P C -0.626 176.829 177.300 0.259 0.000 1.233 30 P CA -0.109 63.100 63.100 0.181 0.000 0.764 30 P CB 0.530 32.294 31.700 0.106 0.000 0.825 31 C N 1.584 121.040 119.300 0.261 0.000 3.284 31 C HA 0.981 5.424 4.460 -0.028 0.000 0.348 31 C C -0.160 174.717 174.990 -0.189 0.000 1.448 31 C CA -0.261 58.845 59.018 0.147 0.000 1.223 31 C CB 1.564 29.396 27.740 0.153 0.000 1.588 31 C HN 0.686 nan 8.230 nan 0.000 0.451 32 G N -0.617 108.022 108.800 -0.267 0.000 2.663 32 G HA2 0.949 4.892 3.960 -0.028 0.000 0.299 32 G HA3 0.949 4.892 3.960 -0.028 0.000 0.299 32 G C -1.523 173.335 174.900 -0.070 0.000 1.372 32 G CA -0.157 44.766 45.100 -0.296 0.000 0.781 32 G HN 1.960 nan 8.290 nan 0.000 0.491 33 F N -0.892 118.956 119.950 -0.170 0.000 2.686 33 F HA 0.856 5.365 4.527 -0.030 0.000 0.311 33 F C -0.301 175.455 175.800 -0.073 0.000 1.128 33 F CA -1.130 56.804 58.000 -0.110 0.000 0.946 33 F CB 1.721 40.677 39.000 -0.073 0.000 1.336 33 F HN 0.756 nan 8.300 nan 0.000 0.457 34 S N 1.875 117.664 115.700 0.148 0.000 2.536 34 S HA 0.903 5.356 4.470 -0.028 0.000 0.298 34 S C -1.291 173.458 174.600 0.249 0.000 1.083 34 S CA -0.642 57.617 58.200 0.099 0.000 0.995 34 S CB 1.903 65.131 63.200 0.046 0.000 1.058 34 S HN 1.517 nan 8.310 nan 0.000 0.488 35 L N -0.725 120.634 121.223 0.227 0.000 2.445 35 L HA 0.925 5.248 4.340 -0.028 0.000 0.262 35 L C -1.037 175.941 176.870 0.181 0.000 0.974 35 L CA -0.391 54.575 54.840 0.210 0.000 0.822 35 L CB 1.703 43.912 42.059 0.251 0.000 1.339 35 L HN 0.692 nan 8.230 nan 0.000 0.409 36 T N 1.625 116.278 114.554 0.164 0.000 2.841 36 T HA 0.756 5.089 4.350 -0.028 0.000 0.285 36 T C -0.674 174.118 174.700 0.154 0.000 0.991 36 T CA -0.518 61.698 62.100 0.194 0.000 0.966 36 T CB 1.417 70.430 68.868 0.242 0.000 0.962 36 T HN 0.860 nan 8.240 nan 0.000 0.438 37 S N 1.986 117.772 115.700 0.144 0.000 2.627 37 S HA 0.627 5.080 4.470 -0.028 0.000 0.283 37 S C -1.481 173.167 174.600 0.080 0.000 1.127 37 S CA -0.931 57.325 58.200 0.094 0.000 0.863 37 S CB 1.216 64.460 63.200 0.073 0.000 1.121 37 S HN 0.563 nan 8.310 nan 0.000 0.479 38 K N 2.344 122.774 120.400 0.051 0.000 2.235 38 K HA 0.483 4.786 4.320 -0.028 0.000 0.266 38 K C -0.901 175.705 176.600 0.010 0.000 0.980 38 K CA -0.724 55.582 56.287 0.032 0.000 0.849 38 K CB 0.992 33.508 32.500 0.026 0.000 1.098 38 K HN 0.427 nan 8.250 nan 0.000 0.445 39 I N 2.674 123.247 120.570 0.004 0.000 2.342 39 I HA 0.032 4.185 4.170 -0.028 0.000 0.291 39 I C 0.224 176.331 176.117 -0.016 0.000 1.010 39 I CA -0.630 60.660 61.300 -0.017 0.000 1.308 39 I CB 1.037 39.024 38.000 -0.022 0.000 1.400 39 I HN 0.599 nan 8.210 nan 0.000 0.488 40 D N 7.162 127.546 120.400 -0.027 0.000 2.338 40 D HA 0.143 4.766 4.640 -0.028 0.000 0.255 40 D C 0.649 176.925 176.300 -0.041 0.000 1.237 40 D CA -0.163 53.816 54.000 -0.035 0.000 0.883 40 D CB 0.515 41.295 40.800 -0.033 0.000 1.087 40 D HN 0.483 nan 8.370 nan 0.000 0.485 41 I N 0.755 121.289 120.570 -0.060 0.000 3.816 41 I HA 0.187 4.340 4.170 -0.028 0.000 0.334 41 I C 1.055 177.112 176.117 -0.100 0.000 1.551 41 I CA -0.616 60.650 61.300 -0.057 0.000 1.153 41 I CB 0.290 38.279 38.000 -0.019 0.000 1.197 41 I HN 0.025 nan 8.210 nan 0.000 0.439 42 T N 0.832 115.333 114.554 -0.090 0.000 2.652 42 T HA -0.160 4.173 4.350 -0.028 0.000 0.267 42 T C 1.843 176.508 174.700 -0.059 0.000 1.039 42 T CA 2.542 64.590 62.100 -0.086 0.000 1.153 42 T CB -0.373 68.458 68.868 -0.063 0.000 0.863 42 T HN 0.508 nan 8.240 nan 0.000 0.428 43 T N 2.414 116.945 114.554 -0.039 0.000 2.708 43 T HA -0.028 4.305 4.350 -0.028 0.000 0.266 43 T C 1.924 176.618 174.700 -0.011 0.000 1.037 43 T CA 0.906 62.993 62.100 -0.022 0.000 1.146 43 T CB -0.579 68.279 68.868 -0.017 0.000 0.865 43 T HN 0.111 nan 8.240 nan 0.000 0.435 44 L N 1.223 122.443 121.223 -0.004 0.000 2.127 44 L HA -0.058 4.265 4.340 -0.028 0.000 0.211 44 L C 2.248 179.143 176.870 0.042 0.000 1.089 44 L CA 1.751 56.607 54.840 0.027 0.000 0.757 44 L CB -0.453 41.634 42.059 0.048 0.000 0.899 44 L HN 0.032 nan 8.230 nan 0.000 0.434 45 K N 0.322 120.718 120.400 -0.006 0.000 2.057 45 K HA -0.144 4.159 4.320 -0.028 0.000 0.207 45 K C 2.248 178.845 176.600 -0.005 0.000 1.049 45 K CA 2.265 58.532 56.287 -0.032 0.000 0.931 45 K CB -0.412 32.003 32.500 -0.141 0.000 0.714 45 K HN 0.315 nan 8.250 nan 0.000 0.440 46 K N 0.359 120.752 120.400 -0.012 0.000 1.991 46 K HA -0.106 4.197 4.320 -0.028 0.000 0.212 46 K C 2.350 178.961 176.600 0.017 0.000 1.049 46 K CA 2.204 58.490 56.287 -0.002 0.000 0.932 46 K CB -1.483 31.012 32.500 -0.007 0.000 0.717 46 K HN 0.350 nan 8.250 nan 0.000 0.441 47 S N 1.085 116.802 115.700 0.027 0.000 2.365 47 S HA -0.143 4.310 4.470 -0.028 0.000 0.225 47 S C 2.131 176.774 174.600 0.071 0.000 1.039 47 S CA 1.636 59.865 58.200 0.047 0.000 1.033 47 S CB -0.406 62.827 63.200 0.055 0.000 0.887 47 S HN 0.433 nan 8.310 nan 0.000 0.447 48 L N 1.243 122.519 121.223 0.088 0.000 2.083 48 L HA -0.140 4.184 4.340 -0.028 0.000 0.209 48 L C 2.134 179.047 176.870 0.071 0.000 1.083 48 L CA 1.074 55.985 54.840 0.120 0.000 0.752 48 L CB -0.637 41.518 42.059 0.161 0.000 0.899 48 L HN 0.179 nan 8.230 nan 0.000 0.433 49 D N -0.057 120.371 120.400 0.046 0.000 2.182 49 D HA -0.152 4.471 4.640 -0.028 0.000 0.201 49 D C 0.926 177.231 176.300 0.009 0.000 0.986 49 D CA 1.181 55.195 54.000 0.023 0.000 0.847 49 D CB -0.174 40.632 40.800 0.011 0.000 0.942 49 D HN 0.269 nan 8.370 nan 0.000 0.467 50 D N -0.519 119.888 120.400 0.011 0.000 2.881 50 D HA 0.272 4.895 4.640 -0.028 0.000 0.240 50 D C 0.610 176.894 176.300 -0.025 0.000 1.249 50 D CA 0.032 54.029 54.000 -0.005 0.000 0.839 50 D CB -0.070 40.730 40.800 0.000 0.000 1.042 50 D HN 0.287 nan 8.370 nan 0.000 0.475 51 S N -1.369 114.306 115.700 -0.043 0.000 2.694 51 S HA 0.625 5.078 4.470 -0.028 0.000 0.273 51 S C 0.147 174.651 174.600 -0.160 0.000 1.180 51 S CA -0.183 57.936 58.200 -0.135 0.000 0.864 51 S CB 1.339 64.475 63.200 -0.106 0.000 1.198 51 S HN 0.195 nan 8.310 nan 0.000 0.499 52 A N -0.381 122.241 122.820 -0.330 0.000 2.465 52 A HA 0.554 4.857 4.320 -0.028 0.000 0.255 52 A C -0.544 176.953 177.584 -0.144 0.000 1.274 52 A CA -0.270 51.639 52.037 -0.213 0.000 0.920 52 A CB -0.508 18.361 19.000 -0.218 0.000 1.033 52 A HN 0.581 nan 8.150 nan 0.000 0.516 53 Y N 1.175 121.480 120.300 0.008 0.000 2.326 53 Y HA 0.404 4.938 4.550 -0.028 0.000 0.333 53 Y C 0.733 176.653 175.900 0.033 0.000 1.240 53 Y CA -0.531 57.570 58.100 0.001 0.000 1.365 53 Y CB 0.664 39.107 38.460 -0.028 0.000 1.289 53 Y HN 0.023 nan 8.280 nan 0.000 0.548 54 K N 1.502 122.029 120.400 0.211 0.000 2.123 54 K HA 0.164 4.468 4.320 -0.028 0.000 0.248 54 K C 0.666 177.370 176.600 0.174 0.000 0.969 54 K CA -0.738 55.660 56.287 0.185 0.000 0.882 54 K CB 0.833 33.439 32.500 0.176 0.000 1.080 54 K HN 0.626 nan 8.250 nan 0.000 0.441 55 F N 1.344 121.352 119.950 0.096 0.000 2.043 55 F HA -0.330 4.180 4.527 -0.028 0.000 0.297 55 F C 2.194 178.058 175.800 0.106 0.000 1.121 55 F CA 1.804 59.863 58.000 0.098 0.000 1.199 55 F CB -0.300 38.779 39.000 0.132 0.000 0.968 55 F HN 0.655 nan 8.300 nan 0.000 0.478 56 Y N 1.919 122.172 120.300 -0.078 0.000 2.030 56 Y HA -0.144 4.389 4.550 -0.029 0.000 0.274 56 Y C -0.610 175.082 175.900 -0.346 0.000 1.153 56 Y CA 1.702 59.688 58.100 -0.190 0.000 1.115 56 Y CB -2.238 36.214 38.460 -0.012 0.000 0.969 56 Y HN 0.049 nan 8.280 nan 0.000 0.488 57 P HA -0.199 nan 4.420 nan 0.000 0.216 57 P C 2.102 179.167 177.300 -0.393 0.000 1.154 57 P CA 2.340 64.967 63.100 -0.788 0.000 0.865 57 P CB -0.259 30.859 31.700 -0.971 0.000 0.789 58 V N -0.204 119.523 119.914 -0.311 0.000 2.255 58 V HA -0.258 3.845 4.120 -0.028 0.000 0.247 58 V C 2.683 178.596 176.094 -0.301 0.000 1.051 58 V CA 1.925 64.063 62.300 -0.269 0.000 1.018 58 V CB -1.224 30.463 31.823 -0.227 0.000 0.641 58 V HN 0.047 nan 8.190 nan 0.000 0.445 59 M N -0.855 118.477 119.600 -0.447 0.000 2.202 59 M HA -0.144 4.319 4.480 -0.028 0.000 0.262 59 M C 2.190 178.320 176.300 -0.283 0.000 1.063 59 M CA 1.885 56.955 55.300 -0.383 0.000 1.097 59 M CB -0.965 31.363 32.600 -0.453 0.000 1.382 59 M HN 0.329 nan 8.290 nan 0.000 0.413 60 I N -1.159 119.203 120.570 -0.347 0.000 2.179 60 I HA -0.341 3.812 4.170 -0.028 0.000 0.242 60 I C 2.531 178.436 176.117 -0.353 0.000 1.088 60 I CA 1.433 62.549 61.300 -0.306 0.000 1.357 60 I CB -0.738 37.008 38.000 -0.424 0.000 1.051 60 I HN 0.147 nan 8.210 nan 0.000 0.409 61 Y N 2.069 122.008 120.300 -0.602 0.000 2.030 61 Y HA -0.302 4.231 4.550 -0.028 0.000 0.274 61 Y C 2.419 178.099 175.900 -0.368 0.000 1.153 61 Y CA 1.842 59.492 58.100 -0.751 0.000 1.115 61 Y CB -0.583 37.383 38.460 -0.825 0.000 0.969 61 Y HN -0.025 nan 8.280 nan 0.000 0.488 62 L N -0.285 120.663 121.223 -0.458 0.000 2.013 62 L HA -0.294 4.029 4.340 -0.028 0.000 0.212 62 L C 2.541 179.236 176.870 -0.291 0.000 1.073 62 L CA 1.993 56.609 54.840 -0.372 0.000 0.753 62 L CB -0.813 41.125 42.059 -0.202 0.000 0.890 62 L HN 0.340 nan 8.230 nan 0.000 0.432 63 I N -0.062 120.392 120.570 -0.193 0.000 2.179 63 I HA -0.283 3.870 4.170 -0.028 0.000 0.242 63 I C 2.842 178.900 176.117 -0.099 0.000 1.088 63 I CA 1.265 62.556 61.300 -0.016 0.000 1.357 63 I CB -0.488 37.539 38.000 0.045 0.000 1.051 63 I HN 0.207 nan 8.210 nan 0.000 0.409 64 A N -0.022 122.634 122.820 -0.273 0.000 1.940 64 A HA -0.301 4.002 4.320 -0.028 0.000 0.219 64 A C 2.308 179.497 177.584 -0.658 0.000 1.176 64 A CA 1.970 53.750 52.037 -0.429 0.000 0.631 64 A CB -0.742 17.999 19.000 -0.432 0.000 0.814 64 A HN 0.541 nan 8.150 nan 0.000 0.446 65 Q N -0.532 118.896 119.800 -0.620 0.000 2.050 65 Q HA -0.140 4.183 4.340 -0.028 0.000 0.202 65 Q C 2.208 178.005 176.000 -0.338 0.000 0.980 65 Q CA 1.773 57.261 55.803 -0.524 0.000 0.840 65 Q CB -0.374 28.056 28.738 -0.515 0.000 0.898 65 Q HN 0.601 nan 8.270 nan 0.000 0.424 66 A N -0.108 122.601 122.820 -0.185 0.000 1.902 66 A HA -0.145 4.158 4.320 -0.028 0.000 0.217 66 A C 2.234 179.857 177.584 0.064 0.000 1.181 66 A CA 1.551 53.588 52.037 0.000 0.000 0.623 66 A CB -0.846 18.281 19.000 0.212 0.000 0.818 66 A HN 0.327 nan 8.150 nan 0.000 0.443 67 V N 1.091 121.016 119.914 0.020 0.000 2.407 67 V HA -0.225 3.879 4.120 -0.028 0.000 0.248 67 V C 1.905 177.912 176.094 -0.145 0.000 1.055 67 V CA 2.009 64.260 62.300 -0.080 0.000 1.049 67 V CB -0.813 30.886 31.823 -0.206 0.000 0.662 67 V HN 0.562 nan 8.190 nan 0.000 0.455 68 N N -0.301 118.233 118.700 -0.277 0.000 2.571 68 N HA -0.077 4.646 4.740 -0.028 0.000 0.189 68 N C 1.595 176.958 175.510 -0.244 0.000 1.154 68 N CA 0.625 53.512 53.050 -0.273 0.000 0.907 68 N CB 0.127 38.355 38.487 -0.432 0.000 0.977 68 N HN 0.626 nan 8.380 nan 0.000 0.449 69 Q N -1.026 118.554 119.800 -0.366 0.000 2.319 69 Q HA 0.165 4.489 4.340 -0.028 0.000 0.209 69 Q C -0.727 174.894 176.000 -0.633 0.000 0.884 69 Q CA 0.302 55.762 55.803 -0.571 0.000 0.938 69 Q CB 0.563 28.752 28.738 -0.915 0.000 1.098 69 Q HN 0.091 nan 8.270 nan 0.000 0.517 70 F N 0.052 119.987 119.950 -0.024 0.000 2.507 70 F HA 0.239 4.749 4.527 -0.028 0.000 0.328 70 F C 0.434 176.204 175.800 -0.050 0.000 1.136 70 F CA -1.401 56.590 58.000 -0.014 0.000 0.930 70 F CB 1.538 40.540 39.000 0.005 0.000 1.166 70 F HN -0.192 nan 8.300 nan 0.000 0.436 71 D N 1.232 121.713 120.400 0.136 0.000 2.104 71 D HA -0.179 4.444 4.640 -0.028 0.000 0.194 71 D C 2.064 178.300 176.300 -0.106 0.000 0.994 71 D CA 1.528 55.528 54.000 -0.000 0.000 0.830 71 D CB -0.052 40.744 40.800 -0.006 0.000 0.959 71 D HN 0.660 nan 8.370 nan 0.000 0.452 72 E N 1.073 121.205 120.200 -0.114 0.000 2.333 72 E HA -0.187 4.147 4.350 -0.028 0.000 0.200 72 E C 1.865 178.350 176.600 -0.192 0.000 1.010 72 E CA 0.659 56.921 56.400 -0.229 0.000 0.841 72 E CB -0.557 28.945 29.700 -0.329 0.000 0.757 72 E HN 0.368 nan 8.360 nan 0.000 0.508 73 L N -0.025 121.133 121.223 -0.109 0.000 2.592 73 L HA 0.186 4.509 4.340 -0.028 0.000 0.227 73 L C 1.342 178.153 176.870 -0.098 0.000 1.127 73 L CA 0.112 54.874 54.840 -0.130 0.000 0.884 73 L CB 0.097 42.085 42.059 -0.120 0.000 1.065 73 L HN -0.018 nan 8.230 nan 0.000 0.457 74 R N -0.411 120.052 120.500 -0.062 0.000 2.748 74 R HA 0.368 4.691 4.340 -0.028 0.000 0.395 74 R C -0.296 176.006 176.300 0.002 0.000 1.128 74 R CA -0.158 55.973 56.100 0.050 0.000 1.042 74 R CB 0.552 30.915 30.300 0.105 0.000 1.392 74 R HN 0.175 nan 8.270 nan 0.000 0.582 75 M N 0.709 120.247 119.600 -0.102 0.000 2.444 75 M HA 0.659 5.122 4.480 -0.028 0.000 0.319 75 M C -0.121 176.179 176.300 -0.001 0.000 1.183 75 M CA -0.475 54.715 55.300 -0.182 0.000 1.032 75 M CB 1.932 34.351 32.600 -0.300 0.000 1.569 75 M HN 0.242 nan 8.290 nan 0.000 0.468 76 A N 1.548 124.317 122.820 -0.085 0.000 2.586 76 A HA 0.744 5.048 4.320 -0.028 0.000 0.290 76 A C -1.758 175.758 177.584 -0.113 0.000 1.086 76 A CA -0.756 51.251 52.037 -0.051 0.000 0.665 76 A CB 1.289 20.203 19.000 -0.144 0.000 1.279 76 A HN 0.613 nan 8.150 nan 0.000 0.423 77 I N 1.219 121.695 120.570 -0.157 0.000 2.336 77 I HA 0.562 4.716 4.170 -0.028 0.000 0.292 77 I C 0.260 176.283 176.117 -0.156 0.000 0.991 77 I CA -0.042 61.191 61.300 -0.113 0.000 1.227 77 I CB 0.936 38.884 38.000 -0.086 0.000 1.366 77 I HN 0.831 nan 8.210 nan 0.000 0.466 81 D N -0.087 120.318 120.400 0.008 0.000 2.978 81 D HA -0.265 4.358 4.640 -0.028 0.000 0.205 81 D C 0.373 176.706 176.300 0.054 0.000 1.093 81 D CA 1.988 56.013 54.000 0.041 0.000 1.006 81 D CB -1.437 nan 40.800 nan 0.000 1.116 81 D HN 0.438 nan 8.370 nan 0.000 0.419 82 E N -1.407 118.802 120.200 0.016 0.000 2.222 82 E HA 0.699 5.032 4.350 -0.028 0.000 0.267 82 E C -0.357 176.235 176.600 -0.014 0.000 0.963 82 E CA -1.083 55.331 56.400 0.022 0.000 0.837 82 E CB 2.147 31.853 29.700 0.010 0.000 1.183 82 E HN 0.437 nan 8.360 nan 0.000 0.403 83 L N 3.377 124.595 121.223 -0.009 0.000 2.290 83 L HA 0.393 4.716 4.340 -0.028 0.000 0.284 83 L C -0.596 176.188 176.870 -0.144 0.000 1.078 83 L CA 0.124 54.913 54.840 -0.085 0.000 0.815 83 L CB 0.229 42.174 42.059 -0.189 0.000 1.162 83 L HN 0.437 nan 8.230 nan 0.000 0.435 84 I N 2.554 122.964 120.570 -0.267 0.000 3.042 84 I HA 0.749 4.902 4.170 -0.028 0.000 0.310 84 I C -1.300 174.574 176.117 -0.405 0.000 1.117 84 I CA -1.047 60.070 61.300 -0.304 0.000 1.003 84 I CB 2.313 40.017 38.000 -0.495 0.000 1.228 84 I HN 0.199 nan 8.210 nan 0.000 0.443 85 V N 2.741 122.487 119.914 -0.280 0.000 2.448 85 V HA 0.329 4.433 4.120 -0.028 0.000 0.295 85 V C -0.932 175.083 176.094 -0.132 0.000 1.025 85 V CA -0.247 61.917 62.300 -0.227 0.000 0.859 85 V CB 1.263 33.036 31.823 -0.082 0.000 0.988 85 V HN 0.705 nan 8.190 nan 0.000 0.431 86 W N 2.792 124.094 121.300 0.004 0.000 2.218 86 W HA 0.280 4.921 4.660 -0.031 0.000 0.326 86 W C 1.156 177.696 176.519 0.035 0.000 1.276 86 W CA -0.359 57.016 57.345 0.050 0.000 1.210 86 W CB 0.452 29.913 29.460 0.001 0.000 1.143 86 W HN 0.597 nan 8.180 nan 0.000 0.563 87 D N 0.630 121.221 120.400 0.318 0.000 2.123 87 D HA -0.130 4.494 4.640 -0.028 0.000 0.196 87 D C 0.874 177.262 176.300 0.145 0.000 0.992 87 D CA 1.715 55.821 54.000 0.177 0.000 0.833 87 D CB 0.094 40.982 40.800 0.147 0.000 0.954 87 D HN 0.174 nan 8.370 nan 0.000 0.455 88 S N -1.263 114.543 115.700 0.175 0.000 2.567 88 S HA 0.516 4.969 4.470 -0.028 0.000 0.270 88 S C -1.377 173.235 174.600 0.020 0.000 1.152 88 S CA -0.740 57.508 58.200 0.079 0.000 0.835 88 S CB 1.237 64.496 63.200 0.099 0.000 1.115 88 S HN 0.042 nan 8.310 nan 0.000 0.459 89 V N 0.378 120.251 119.914 -0.068 0.000 2.769 89 V HA 0.794 4.897 4.120 -0.028 0.000 0.312 89 V C -1.245 174.812 176.094 -0.060 0.000 1.061 89 V CA -0.734 61.481 62.300 -0.143 0.000 0.931 89 V CB 1.812 33.524 31.823 -0.184 0.000 1.010 89 V HN 0.867 nan 8.190 nan 0.000 0.433 90 D N 3.556 123.950 120.400 -0.010 0.000 2.198 90 D HA 0.538 5.161 4.640 -0.028 0.000 0.247 90 D C -2.785 173.609 176.300 0.157 0.000 1.010 90 D CA -1.380 52.700 54.000 0.133 0.000 0.880 90 D CB 2.233 43.127 40.800 0.156 0.000 1.209 90 D HN 0.526 nan 8.370 nan 0.000 0.451 91 P HA 0.084 nan 4.420 nan 0.000 0.271 91 P C -0.850 176.667 177.300 0.362 0.000 1.216 91 P CA -0.219 63.060 63.100 0.299 0.000 0.771 91 P CB 0.710 32.630 31.700 0.367 0.000 0.864 92 Q N 3.188 123.160 119.800 0.286 0.000 2.357 92 Q HA 0.519 4.842 4.340 -0.028 0.000 0.266 92 Q C -1.392 174.727 176.000 0.199 0.000 1.021 92 Q CA -0.719 55.165 55.803 0.136 0.000 0.784 92 Q CB 0.377 29.169 28.738 0.090 0.000 1.243 92 Q HN 0.411 nan 8.270 nan 0.000 0.465 93 F N -0.144 119.912 119.950 0.176 0.000 2.579 93 F HA 0.758 5.268 4.527 -0.028 0.000 0.324 93 F C -0.241 175.706 175.800 0.246 0.000 1.058 93 F CA -1.104 57.016 58.000 0.199 0.000 0.944 93 F CB 1.024 40.103 39.000 0.132 0.000 1.245 93 F HN 0.312 nan 8.300 nan 0.000 0.477 94 T N -0.259 114.555 114.554 0.434 0.000 2.909 94 T HA 0.726 5.059 4.350 -0.028 0.000 0.286 94 T C -0.837 174.156 174.700 0.489 0.000 1.002 94 T CA -0.664 61.648 62.100 0.354 0.000 1.074 94 T CB 1.479 70.466 68.868 0.199 0.000 0.984 94 T HN 0.675 nan 8.240 nan 0.000 0.495 95 V N 3.135 123.263 119.914 0.356 0.000 2.588 95 V HA 0.524 4.628 4.120 -0.028 0.000 0.304 95 V C -0.945 175.248 176.094 0.165 0.000 1.042 95 V CA -1.015 61.452 62.300 0.277 0.000 0.877 95 V CB 1.626 33.554 31.823 0.175 0.000 0.996 95 V HN 0.938 nan 8.190 nan 0.000 0.425 96 F N 4.575 124.539 119.950 0.023 0.000 2.404 96 F HA 0.553 5.063 4.527 -0.029 0.000 0.339 96 F C 0.251 175.973 175.800 -0.129 0.000 1.105 96 F CA -0.351 57.685 58.000 0.060 0.000 1.087 96 F CB 0.794 39.968 39.000 0.289 0.000 1.143 96 F HN 0.506 nan 8.300 nan 0.000 0.491 97 H N 4.885 123.659 119.070 -0.493 0.000 2.556 97 H HA 0.110 4.649 4.556 -0.029 0.000 0.310 97 H C 0.853 175.787 175.328 -0.657 0.000 1.057 97 H CA -0.087 55.733 56.048 -0.381 0.000 1.264 97 H CB 1.824 31.434 29.762 -0.254 0.000 1.404 97 H HN 0.681 nan 8.280 nan 0.000 0.462 98 Q N 2.990 122.676 119.800 -0.190 0.000 2.084 98 Q HA -0.150 4.173 4.340 -0.028 0.000 0.202 98 Q C 1.433 177.386 176.000 -0.078 0.000 0.978 98 Q CA 2.118 57.874 55.803 -0.077 0.000 0.844 98 Q CB 0.143 28.953 28.738 0.119 0.000 0.898 98 Q HN 0.727 nan 8.270 nan 0.000 0.426 99 E N 0.133 120.305 120.200 -0.047 0.000 2.058 99 E HA -0.133 4.200 4.350 -0.028 0.000 0.194 99 E C 2.103 178.665 176.600 -0.065 0.000 0.997 99 E CA 2.049 58.428 56.400 -0.034 0.000 0.801 99 E CB -0.561 29.124 29.700 -0.026 0.000 0.746 99 E HN 0.744 nan 8.360 nan 0.000 0.450 100 T N -2.770 111.722 114.554 -0.104 0.000 3.044 100 T HA 0.178 4.512 4.350 -0.028 0.000 0.250 100 T C 0.381 175.012 174.700 -0.114 0.000 1.081 100 T CA 0.274 62.313 62.100 -0.101 0.000 1.040 100 T CB -0.061 68.735 68.868 -0.121 0.000 0.962 100 T HN 0.159 nan 8.240 nan 0.000 0.506 101 E N 1.519 121.574 120.200 -0.242 0.000 2.513 101 E HA -0.163 4.170 4.350 -0.028 0.000 0.257 101 E C -0.223 176.328 176.600 -0.081 0.000 1.098 101 E CA 0.638 56.893 56.400 -0.242 0.000 0.752 101 E CB -1.773 27.948 29.700 0.036 0.000 1.324 101 E HN 0.883 nan 8.360 nan 0.000 0.403 102 T N -2.435 112.028 114.554 -0.152 0.000 2.888 102 T HA 0.768 5.101 4.350 -0.028 0.000 0.288 102 T C -0.197 174.625 174.700 0.204 0.000 1.063 102 T CA -0.891 61.250 62.100 0.069 0.000 1.010 102 T CB 1.549 70.403 68.868 -0.023 0.000 1.214 102 T HN 0.251 nan 8.240 nan 0.000 0.533 103 F N -0.898 119.140 119.950 0.147 0.000 2.618 103 F HA 0.919 5.428 4.527 -0.030 0.000 0.332 103 F C -0.583 175.268 175.800 0.085 0.000 1.061 103 F CA -1.058 57.030 58.000 0.146 0.000 0.974 103 F CB 1.562 40.692 39.000 0.218 0.000 1.310 103 F HN 0.654 nan 8.300 nan 0.000 0.491 104 S N 0.134 115.909 115.700 0.124 0.000 2.595 104 S HA 0.856 5.309 4.470 -0.028 0.000 0.281 104 S C -1.220 173.428 174.600 0.080 0.000 1.117 104 S CA -0.608 57.572 58.200 -0.033 0.000 0.873 104 S CB 1.753 65.032 63.200 0.132 0.000 1.108 104 S HN 1.021 nan 8.310 nan 0.000 0.477 105 A N 2.118 124.890 122.820 -0.081 0.000 2.331 105 A HA 0.855 5.158 4.320 -0.028 0.000 0.320 105 A C -1.044 176.446 177.584 -0.156 0.000 1.138 105 A CA -0.485 51.534 52.037 -0.031 0.000 0.790 105 A CB 0.368 19.406 19.000 0.063 0.000 1.206 105 A HN 0.723 nan 8.150 nan 0.000 0.470 106 L N 1.369 122.338 121.223 -0.423 0.000 2.283 106 L HA 0.786 5.109 4.340 -0.028 0.000 0.259 106 L C 0.216 176.672 176.870 -0.690 0.000 1.027 106 L CA -0.689 53.817 54.840 -0.557 0.000 0.828 106 L CB 2.605 44.290 42.059 -0.623 0.000 1.380 106 L HN 0.880 nan 8.230 nan 0.000 0.425 107 S N -0.555 114.949 115.700 -0.326 0.000 2.588 107 S HA 0.824 5.277 4.470 -0.028 0.000 0.275 107 S C -0.857 173.826 174.600 0.139 0.000 1.130 107 S CA -0.850 57.321 58.200 -0.048 0.000 0.855 107 S CB 1.769 64.982 63.200 0.022 0.000 1.116 107 S HN 0.835 nan 8.310 nan 0.000 0.472 108 C N -1.361 118.132 119.300 0.323 0.000 3.090 108 C HA 0.858 5.302 4.460 -0.028 0.000 0.305 108 C C -3.248 171.897 174.990 0.257 0.000 1.292 108 C CA -2.231 56.928 59.018 0.235 0.000 1.482 108 C CB 0.680 28.527 27.740 0.179 0.000 1.897 108 C HN 0.666 nan 8.230 nan 0.000 0.469 109 P HA 0.126 nan 4.420 nan 0.000 0.268 109 P C -0.920 176.580 177.300 0.334 0.000 1.204 109 P CA 0.415 63.641 63.100 0.209 0.000 0.768 109 P CB 0.091 31.865 31.700 0.125 0.000 0.842 110 Y N 3.327 123.778 120.300 0.250 0.000 2.314 110 Y HA 0.461 4.995 4.550 -0.027 0.000 0.334 110 Y C 0.300 176.353 175.900 0.255 0.000 1.266 110 Y CA 0.119 58.404 58.100 0.309 0.000 1.391 110 Y CB 0.806 39.335 38.460 0.116 0.000 1.306 110 Y HN 0.370 nan 8.280 nan 0.000 0.558 111 S N 1.594 116.727 115.700 -0.946 0.000 2.533 111 S HA 0.296 4.749 4.470 -0.028 0.000 0.271 111 S C 0.105 174.198 174.600 -0.845 0.000 1.143 111 S CA -0.190 57.658 58.200 -0.586 0.000 0.891 111 S CB 0.753 63.861 63.200 -0.153 0.000 1.105 111 S HN 0.980 nan 8.310 nan 0.000 0.468 112 S N 1.680 117.140 115.700 -0.399 0.000 2.522 112 S HA 0.044 4.497 4.470 -0.028 0.000 0.227 112 S C 0.335 174.952 174.600 0.028 0.000 0.986 112 S CA 0.715 58.870 58.200 -0.075 0.000 0.929 112 S CB -0.456 62.778 63.200 0.056 0.000 0.769 112 S HN 0.763 nan 8.310 nan 0.000 0.529 113 D N 1.333 121.700 120.400 -0.054 0.000 2.365 113 D HA 0.218 4.841 4.640 -0.028 0.000 0.237 113 D C 0.791 176.986 176.300 -0.176 0.000 1.190 113 D CA -0.479 53.479 54.000 -0.069 0.000 0.867 113 D CB 0.308 41.079 40.800 -0.049 0.000 1.050 113 D HN 0.236 nan 8.370 nan 0.000 0.491 114 I N 3.190 123.542 120.570 -0.365 0.000 2.335 114 I HA -0.256 3.897 4.170 -0.028 0.000 0.251 114 I C 0.955 176.861 176.117 -0.351 0.000 1.129 114 I CA 1.289 62.133 61.300 -0.760 0.000 1.402 114 I CB 0.316 37.724 38.000 -0.986 0.000 1.069 114 I HN 0.400 nan 8.210 nan 0.000 0.424 115 D N -0.206 120.110 120.400 -0.141 0.000 2.194 115 D HA -0.187 4.436 4.640 -0.028 0.000 0.204 115 D C 1.975 178.263 176.300 -0.020 0.000 0.964 115 D CA 0.749 54.742 54.000 -0.013 0.000 0.846 115 D CB -0.094 40.735 40.800 0.048 0.000 0.962 115 D HN 0.365 nan 8.370 nan 0.000 0.490 116 Q N 0.246 120.025 119.800 -0.035 0.000 2.172 116 Q HA -0.100 4.223 4.340 -0.028 0.000 0.200 116 Q C 1.810 177.798 176.000 -0.021 0.000 0.964 116 Q CA 0.752 56.542 55.803 -0.021 0.000 0.855 116 Q CB -0.523 28.202 28.738 -0.020 0.000 0.918 116 Q HN 0.260 nan 8.270 nan 0.000 0.444 117 F N -0.147 119.719 119.950 -0.140 0.000 2.102 117 F HA -0.220 4.290 4.527 -0.029 0.000 0.298 117 F C 1.675 177.447 175.800 -0.047 0.000 1.105 117 F CA 1.536 59.472 58.000 -0.106 0.000 1.239 117 F CB -0.159 38.757 39.000 -0.140 0.000 0.991 117 F HN 0.083 nan 8.300 nan 0.000 0.474 118 M N -0.149 119.405 119.600 -0.078 0.000 2.149 118 M HA -0.173 4.290 4.480 -0.028 0.000 0.261 118 M C 2.232 178.508 176.300 -0.039 0.000 1.064 118 M CA 1.183 56.447 55.300 -0.060 0.000 1.102 118 M CB -1.561 31.076 32.600 0.062 0.000 1.369 118 M HN 0.127 nan 8.290 nan 0.000 0.408 119 V N 1.274 121.164 119.914 -0.040 0.000 2.261 119 V HA -0.270 3.833 4.120 -0.028 0.000 0.246 119 V C 2.191 178.251 176.094 -0.057 0.000 1.047 119 V CA 1.738 64.022 62.300 -0.026 0.000 1.015 119 V CB -0.885 30.929 31.823 -0.015 0.000 0.642 119 V HN 0.410 nan 8.190 nan 0.000 0.446 120 N N -0.447 118.188 118.700 -0.109 0.000 2.094 120 N HA -0.250 4.473 4.740 -0.028 0.000 0.191 120 N C 1.714 177.154 175.510 -0.117 0.000 1.023 120 N CA 2.138 55.116 53.050 -0.119 0.000 0.857 120 N CB -0.630 37.750 38.487 -0.178 0.000 1.013 120 N HN 0.678 nan 8.380 nan 0.000 0.426 121 Y N 1.476 121.551 120.300 -0.376 0.000 2.133 121 Y HA -0.060 4.473 4.550 -0.029 0.000 0.287 121 Y C 2.195 178.043 175.900 -0.086 0.000 1.134 121 Y CA 1.352 59.278 58.100 -0.290 0.000 1.133 121 Y CB -0.378 37.763 38.460 -0.532 0.000 0.987 121 Y HN -0.028 nan 8.280 nan 0.000 0.502 122 L N -0.485 120.735 121.223 -0.004 0.000 2.083 122 L HA -0.223 4.100 4.340 -0.028 0.000 0.209 122 L C 2.825 179.659 176.870 -0.061 0.000 1.083 122 L CA 1.576 56.401 54.840 -0.025 0.000 0.752 122 L CB -1.007 41.085 42.059 0.055 0.000 0.899 122 L HN 0.335 nan 8.230 nan 0.000 0.433 123 S N 0.079 115.751 115.700 -0.047 0.000 2.348 123 S HA -0.151 4.303 4.470 -0.028 0.000 0.221 123 S C 1.991 176.568 174.600 -0.038 0.000 1.033 123 S CA 1.505 59.681 58.200 -0.039 0.000 1.010 123 S CB -0.405 62.779 63.200 -0.026 0.000 0.891 123 S HN 0.154 nan 8.310 nan 0.000 0.442 124 V N 2.440 122.347 119.914 -0.011 0.000 2.490 124 V HA -0.147 3.956 4.120 -0.028 0.000 0.250 124 V C 2.674 178.824 176.094 0.094 0.000 1.061 124 V CA 1.880 64.237 62.300 0.096 0.000 1.064 124 V CB -0.681 31.236 31.823 0.156 0.000 0.670 124 V HN 0.545 nan 8.190 nan 0.000 0.461 125 M N -0.278 119.282 119.600 -0.067 0.000 2.200 125 M HA -0.088 4.375 4.480 -0.028 0.000 0.265 125 M C 2.495 178.790 176.300 -0.008 0.000 1.066 125 M CA 2.049 57.317 55.300 -0.053 0.000 1.127 125 M CB -1.281 31.196 32.600 -0.204 0.000 1.379 125 M HN 0.611 nan 8.290 nan 0.000 0.420 126 E N 1.173 121.347 120.200 -0.043 0.000 2.023 126 E HA -0.247 4.086 4.350 -0.028 0.000 0.196 126 E C 2.106 178.654 176.600 -0.087 0.000 1.003 126 E CA 2.074 58.446 56.400 -0.047 0.000 0.809 126 E CB -0.978 nan 29.700 nan 0.000 0.755 126 E HN 0.590 nan 8.360 nan 0.000 0.449 127 R N -1.547 118.851 120.500 -0.170 0.000 2.189 127 R HA -0.061 4.262 4.340 -0.028 0.000 0.223 127 R C 0.705 176.715 176.300 -0.483 0.000 1.092 127 R CA 1.529 57.396 56.100 -0.388 0.000 0.989 127 R CB -0.125 29.842 30.300 -0.555 0.000 0.876 127 R HN 0.588 nan 8.270 nan 0.000 0.457 128 Y N -0.406 119.899 120.300 0.008 0.000 2.738 128 Y HA 0.187 4.721 4.550 -0.027 0.000 0.249 128 Y C 1.015 176.959 175.900 0.073 0.000 1.157 128 Y CA -0.682 57.434 58.100 0.027 0.000 1.189 128 Y CB 0.556 39.030 38.460 0.023 0.000 1.262 128 Y HN -0.014 nan 8.280 nan 0.000 0.554 129 K N -0.611 119.896 120.400 0.180 0.000 2.113 129 K HA -0.128 4.175 4.320 -0.028 0.000 0.208 129 K C 1.031 177.763 176.600 0.220 0.000 1.047 129 K CA 2.075 58.473 56.287 0.186 0.000 0.928 129 K CB -0.392 32.176 32.500 0.114 0.000 0.716 129 K HN 0.057 nan 8.250 nan 0.000 0.446 130 S N 0.591 116.359 115.700 0.113 0.000 2.557 130 S HA 0.028 4.481 4.470 -0.028 0.000 0.223 130 S C -0.303 174.252 174.600 -0.074 0.000 0.969 130 S CA -0.432 57.775 58.200 0.011 0.000 0.927 130 S CB 0.171 63.369 63.200 -0.002 0.000 0.806 130 S HN 0.273 nan 8.310 nan 0.000 0.489 131 D N 2.928 123.332 120.400 0.005 0.000 2.365 131 D HA 0.112 4.735 4.640 -0.028 0.000 0.237 131 D C 1.022 177.209 176.300 -0.188 0.000 1.190 131 D CA 0.078 54.065 54.000 -0.021 0.000 0.867 131 D CB 1.137 42.029 40.800 0.154 0.000 1.050 131 D HN 0.217 nan 8.370 nan 0.000 0.491 132 T N 0.536 114.898 114.554 -0.320 0.000 3.194 132 T HA 0.104 4.437 4.350 -0.028 0.000 0.251 132 T C 0.833 175.406 174.700 -0.211 0.000 1.132 132 T CA -0.126 61.729 62.100 -0.408 0.000 1.028 132 T CB 0.024 68.648 68.868 -0.407 0.000 0.976 132 T HN 0.151 nan 8.240 nan 0.000 0.535 133 K N 0.340 120.656 120.400 -0.140 0.000 2.230 133 K HA 0.284 4.587 4.320 -0.028 0.000 0.253 133 K C 1.142 177.621 176.600 -0.202 0.000 1.008 133 K CA -0.441 55.767 56.287 -0.131 0.000 0.910 133 K CB 0.548 33.003 32.500 -0.075 0.000 0.994 133 K HN 0.028 nan 8.250 nan 0.000 0.495 134 L N 1.145 122.195 121.223 -0.288 0.000 2.109 134 L HA 0.053 4.376 4.340 -0.028 0.000 0.207 134 L C -0.069 176.371 176.870 -0.715 0.000 1.086 134 L CA 1.703 56.202 54.840 -0.569 0.000 0.760 134 L CB 0.171 41.836 42.059 -0.657 0.000 0.910 134 L HN 0.467 nan 8.230 nan 0.000 0.437 135 F N 0.047 119.917 119.950 -0.133 0.000 2.550 135 F HA 0.426 4.935 4.527 -0.030 0.000 0.348 135 F C -1.664 174.026 175.800 -0.184 0.000 1.219 135 F CA -2.287 55.621 58.000 -0.153 0.000 1.203 135 F CB 0.209 39.131 39.000 -0.130 0.000 1.436 135 F HN -0.081 nan 8.300 nan 0.000 0.541 136 P HA -0.202 nan 4.420 nan 0.000 0.217 136 P C 1.219 178.341 177.300 -0.297 0.000 1.148 136 P CA 1.586 64.562 63.100 -0.206 0.000 0.828 136 P CB 0.252 31.746 31.700 -0.343 0.000 0.783 137 Q N -1.703 117.870 119.800 -0.378 0.000 2.432 137 Q HA 0.239 4.562 4.340 -0.028 0.000 0.205 137 Q C 1.205 177.147 176.000 -0.096 0.000 0.945 137 Q CA 0.578 56.212 55.803 -0.282 0.000 0.924 137 Q CB 0.020 28.585 28.738 -0.289 0.000 1.016 137 Q HN 0.222 nan 8.270 nan 0.000 0.503 138 G N -0.090 108.679 108.800 -0.052 0.000 2.516 138 G HA2 -0.249 3.695 3.960 -0.028 0.000 0.220 138 G HA3 -0.249 3.695 3.960 -0.028 0.000 0.220 138 G C -0.579 174.247 174.900 -0.124 0.000 1.165 138 G CA -0.484 44.588 45.100 -0.046 0.000 1.013 138 G HN 0.086 nan 8.290 nan 0.000 0.590 139 V N 1.613 121.444 119.914 -0.138 0.000 2.637 139 V HA 0.450 4.553 4.120 -0.028 0.000 0.296 139 V C 1.195 177.156 176.094 -0.221 0.000 1.046 139 V CA 0.468 62.639 62.300 -0.215 0.000 1.066 139 V CB 0.961 32.693 31.823 -0.152 0.000 0.968 139 V HN 0.863 nan 8.190 nan 0.000 0.483 140 T N 7.469 121.823 114.554 -0.333 0.000 2.867 140 T HA 0.173 4.507 4.350 -0.028 0.000 0.297 140 T C -1.922 172.669 174.700 -0.182 0.000 0.989 140 T CA -0.329 61.594 62.100 -0.294 0.000 1.159 140 T CB 0.308 68.896 68.868 -0.465 0.000 0.928 140 T HN 0.653 nan 8.240 nan 0.000 0.538 141 P HA 0.153 nan 4.420 nan 0.000 0.268 141 P C 0.554 177.823 177.300 -0.052 0.000 1.205 141 P CA -0.164 62.884 63.100 -0.086 0.000 0.771 141 P CB 0.752 32.404 31.700 -0.080 0.000 0.858 142 E N 1.276 121.413 120.200 -0.104 0.000 2.204 142 E HA -0.145 4.189 4.350 -0.028 0.000 0.195 142 E C 0.628 176.955 176.600 -0.456 0.000 0.990 142 E CA 0.824 57.181 56.400 -0.072 0.000 0.821 142 E CB -0.233 29.435 29.700 -0.053 0.000 0.750 142 E HN 0.537 nan 8.360 nan 0.000 0.477 143 N N 1.955 120.090 118.700 -0.942 0.000 3.034 143 N HA -0.032 4.691 4.740 -0.028 0.000 0.265 143 N C -0.692 174.511 175.510 -0.511 0.000 1.166 143 N CA -0.016 52.220 53.050 -1.357 0.000 1.081 143 N CB -0.136 37.428 38.487 -1.539 0.000 1.378 143 N HN 0.229 nan 8.380 nan 0.000 0.520 144 H N 0.080 118.943 119.070 -0.345 0.000 2.894 144 H HA 0.658 5.196 4.556 -0.030 0.000 0.368 144 H C -0.820 174.465 175.328 -0.071 0.000 1.181 144 H CA -1.087 54.879 56.048 -0.136 0.000 1.146 144 H CB 1.788 31.516 29.762 -0.055 0.000 1.839 144 H HN 0.253 nan 8.280 nan 0.000 0.557 145 L N 0.027 121.267 121.223 0.028 0.000 2.333 145 L HA 0.652 4.975 4.340 -0.028 0.000 0.263 145 L C -1.268 175.728 176.870 0.210 0.000 1.014 145 L CA -1.001 53.849 54.840 0.017 0.000 0.820 145 L CB 2.118 44.135 42.059 -0.070 0.000 1.352 145 L HN 0.499 nan 8.230 nan 0.000 0.421 146 N N 1.418 120.246 118.700 0.213 0.000 2.400 146 N HA 0.754 5.477 4.740 -0.028 0.000 0.288 146 N C -1.316 174.300 175.510 0.177 0.000 1.024 146 N CA -0.326 52.869 53.050 0.242 0.000 0.894 146 N CB 2.004 40.658 38.487 0.279 0.000 1.173 146 N HN 0.555 nan 8.380 nan 0.000 0.487 147 I N 1.076 121.770 120.570 0.206 0.000 2.545 147 I HA 0.661 4.814 4.170 -0.028 0.000 0.292 147 I C -0.036 176.222 176.117 0.234 0.000 1.040 147 I CA -0.387 61.032 61.300 0.198 0.000 1.068 147 I CB 1.829 39.949 38.000 0.199 0.000 1.251 147 I HN 0.552 nan 8.210 nan 0.000 0.424 148 S N 3.686 119.487 115.700 0.169 0.000 2.595 148 S HA 0.958 5.411 4.470 -0.028 0.000 0.281 148 S C -0.937 173.690 174.600 0.044 0.000 1.117 148 S CA -0.693 57.566 58.200 0.100 0.000 0.873 148 S CB 1.981 65.152 63.200 -0.049 0.000 1.108 148 S HN 0.815 nan 8.310 nan 0.000 0.477 149 A N 0.857 123.638 122.820 -0.065 0.000 2.422 149 A HA 0.780 5.083 4.320 -0.028 0.000 0.302 149 A C -1.583 175.767 177.584 -0.390 0.000 1.041 149 A CA -0.330 51.563 52.037 -0.239 0.000 0.708 149 A CB 0.944 19.674 19.000 -0.450 0.000 1.257 149 A HN 0.809 nan 8.150 nan 0.000 0.414 150 L N 3.928 124.912 121.223 -0.398 0.000 2.502 150 L HA 0.389 4.712 4.340 -0.028 0.000 0.247 150 L C -1.690 174.792 176.870 -0.647 0.000 1.180 150 L CA -1.004 53.582 54.840 -0.423 0.000 0.956 150 L CB 1.601 43.676 42.059 0.028 0.000 1.282 150 L HN 0.523 nan 8.230 nan 0.000 0.470 151 P HA -0.111 nan 4.420 nan 0.000 0.233 151 P C 0.934 177.771 177.300 -0.772 0.000 1.167 151 P CA 0.937 63.469 63.100 -0.947 0.000 0.770 151 P CB 0.109 31.188 31.700 -1.035 0.000 0.837 152 W N -0.271 120.903 121.300 -0.211 0.000 3.003 152 W HA 0.340 4.983 4.660 -0.029 0.000 0.257 152 W C 0.507 176.947 176.519 -0.132 0.000 1.308 152 W CA 0.104 57.345 57.345 -0.174 0.000 1.529 152 W CB 0.131 29.486 29.460 -0.174 0.000 1.115 152 W HN -0.236 nan 8.180 nan 0.000 0.659 153 V N 1.136 121.071 119.914 0.035 0.000 3.048 153 V HA 0.292 4.395 4.120 -0.028 0.000 0.303 153 V C -0.542 175.511 176.094 -0.068 0.000 1.214 153 V CA -0.967 61.355 62.300 0.036 0.000 0.984 153 V CB 2.207 34.120 31.823 0.150 0.000 1.054 153 V HN -0.072 nan 8.190 nan 0.000 0.430 154 N N 3.686 122.344 118.700 -0.070 0.000 2.508 154 N HA 0.543 5.267 4.740 -0.028 0.000 0.285 154 N C -1.307 174.199 175.510 -0.007 0.000 1.144 154 N CA -0.021 52.941 53.050 -0.147 0.000 0.978 154 N CB 1.599 40.031 38.487 -0.093 0.000 1.180 154 N HN 0.578 nan 8.380 nan 0.000 0.484 155 F N -0.101 119.874 119.950 0.041 0.000 2.643 155 F HA 0.503 5.015 4.527 -0.025 0.000 0.314 155 F C -0.033 175.808 175.800 0.068 0.000 1.096 155 F CA -1.162 56.881 58.000 0.071 0.000 0.953 155 F CB 0.803 39.874 39.000 0.119 0.000 1.345 155 F HN 0.263 nan 8.300 nan 0.000 0.468 156 D N 0.126 120.786 120.400 0.433 0.000 2.392 156 D HA 0.113 4.736 4.640 -0.028 0.000 0.206 156 D C 0.076 176.572 176.300 0.326 0.000 1.046 156 D CA 1.052 55.229 54.000 0.295 0.000 0.865 156 D CB 0.894 41.790 40.800 0.160 0.000 0.969 156 D HN 0.542 nan 8.370 nan 0.000 0.509 157 S N -0.456 115.416 115.700 0.287 0.000 2.550 157 S HA 0.604 5.057 4.470 -0.028 0.000 0.270 157 S C -1.516 172.927 174.600 -0.263 0.000 1.145 157 S CA -0.899 57.345 58.200 0.074 0.000 0.852 157 S CB 2.125 65.344 63.200 0.033 0.000 1.119 157 S HN -0.004 nan 8.310 nan 0.000 0.465 158 F N 2.484 122.148 119.950 -0.477 0.000 2.591 158 F HA 0.701 5.212 4.527 -0.026 0.000 0.309 158 F C -1.119 174.523 175.800 -0.263 0.000 1.098 158 F CA -0.350 57.284 58.000 -0.609 0.000 0.937 158 F CB 1.882 40.250 39.000 -1.053 0.000 1.250 158 F HN 0.933 nan 8.300 nan 0.000 0.447 159 N N 6.009 124.206 118.700 -0.839 0.000 2.367 159 N HA 0.362 5.086 4.740 -0.028 0.000 0.278 159 N C -2.286 172.895 175.510 -0.549 0.000 1.117 159 N CA -0.437 52.364 53.050 -0.414 0.000 0.867 159 N CB 2.319 40.672 38.487 -0.223 0.000 1.649 159 N HN 0.802 nan 8.380 nan 0.000 0.479 160 L N 2.543 123.614 121.223 -0.253 0.000 2.264 160 L HA 0.394 4.717 4.340 -0.028 0.000 0.289 160 L C -0.226 176.576 176.870 -0.113 0.000 1.044 160 L CA -0.576 54.164 54.840 -0.167 0.000 0.807 160 L CB 0.689 42.752 42.059 0.006 0.000 1.192 160 L HN 0.523 nan 8.230 nan 0.000 0.425 161 N N 2.884 121.526 118.700 -0.098 0.000 2.420 161 N HA 0.327 5.050 4.740 -0.028 0.000 0.249 161 N C -1.107 174.412 175.510 0.014 0.000 1.033 161 N CA -0.411 52.614 53.050 -0.042 0.000 0.944 161 N CB 1.602 40.061 38.487 -0.046 0.000 1.113 161 N HN 0.162 nan 8.380 nan 0.000 0.502 162 V N 2.036 121.989 119.914 0.066 0.000 2.417 162 V HA 0.346 4.449 4.120 -0.028 0.000 0.291 162 V C 1.064 177.263 176.094 0.175 0.000 1.024 162 V CA -0.503 61.874 62.300 0.128 0.000 0.861 162 V CB 1.288 33.217 31.823 0.177 0.000 0.985 162 V HN 0.835 nan 8.190 nan 0.000 0.436 163 A N 3.893 126.777 122.820 0.108 0.000 1.972 163 A HA 0.063 4.367 4.320 -0.028 0.000 0.219 163 A C 1.129 178.749 177.584 0.060 0.000 1.169 163 A CA 1.848 53.931 52.037 0.076 0.000 0.635 163 A CB -0.592 18.432 19.000 0.041 0.000 0.810 163 A HN 1.266 nan 8.150 nan 0.000 0.446 164 N N -0.949 117.792 118.700 0.068 0.000 2.542 164 N HA 0.484 5.207 4.740 -0.028 0.000 0.288 164 N C -0.472 175.044 175.510 0.010 0.000 1.115 164 N CA -0.067 52.954 53.050 -0.048 0.000 0.924 164 N CB 0.259 38.725 38.487 -0.035 0.000 1.526 164 N HN 0.606 nan 8.380 nan 0.000 0.515 165 F N -0.801 119.188 119.950 0.064 0.000 2.735 165 F HA 0.400 4.928 4.527 0.001 0.000 0.308 165 F C 0.518 176.430 175.800 0.188 0.000 1.112 165 F CA -0.647 57.426 58.000 0.121 0.000 1.235 165 F CB -0.738 38.350 39.000 0.146 0.000 1.027 165 F HN 0.270 nan 8.300 nan 0.000 0.528 166 T N 2.337 116.815 114.554 -0.126 0.000 2.867 166 T HA -0.092 4.241 4.350 -0.028 0.000 0.290 166 T C 0.305 175.045 174.700 0.067 0.000 1.025 166 T CA 1.090 63.181 62.100 -0.015 0.000 1.146 166 T CB -0.145 68.684 68.868 -0.065 0.000 1.024 166 T HN 0.417 nan 8.240 nan 0.000 0.519 167 D N 0.135 120.529 120.400 -0.010 0.000 2.882 167 D HA -0.200 4.423 4.640 -0.028 0.000 0.229 167 D C -0.481 175.424 176.300 -0.658 0.000 1.167 167 D CA 1.031 54.728 54.000 -0.505 0.000 0.759 167 D CB -1.518 39.019 40.800 -0.439 0.000 1.088 167 D HN 0.729 nan 8.370 nan 0.000 0.425 168 Y N 0.166 120.344 120.300 -0.203 0.000 2.369 168 Y HA 0.372 4.905 4.550 -0.028 0.000 0.337 168 Y C 0.033 176.043 175.900 0.183 0.000 0.961 168 Y CA -0.946 57.120 58.100 -0.057 0.000 1.186 168 Y CB 0.252 38.786 38.460 0.124 0.000 1.139 168 Y HN -0.211 nan 8.280 nan 0.000 0.494 169 F N 3.460 123.208 119.950 -0.336 0.000 2.678 169 F HA 0.441 4.951 4.527 -0.029 0.000 0.305 169 F C 1.230 176.796 175.800 -0.389 0.000 1.090 169 F CA -0.462 57.380 58.000 -0.263 0.000 1.272 169 F CB -0.744 38.136 39.000 -0.200 0.000 1.060 169 F HN 0.551 nan 8.300 nan 0.000 0.576 170 A N 2.507 124.960 122.820 -0.611 0.000 2.440 170 A HA 0.449 4.752 4.320 -0.028 0.000 0.251 170 A C -2.191 175.274 177.584 -0.198 0.000 1.089 170 A CA -1.078 50.693 52.037 -0.444 0.000 0.779 170 A CB -0.497 18.105 19.000 -0.663 0.000 1.022 170 A HN -0.098 nan 8.150 nan 0.000 0.492 171 P HA 0.349 nan 4.420 nan 0.000 0.275 171 P C -0.813 176.491 177.300 0.006 0.000 1.228 171 P CA 0.141 63.181 63.100 -0.101 0.000 0.786 171 P CB 0.520 32.082 31.700 -0.229 0.000 0.927 172 I N 3.124 123.721 120.570 0.046 0.000 2.355 172 I HA 0.369 4.522 4.170 -0.028 0.000 0.288 172 I C 0.119 176.281 176.117 0.075 0.000 0.999 172 I CA -0.545 60.821 61.300 0.111 0.000 1.163 172 I CB 0.867 38.963 38.000 0.159 0.000 1.316 172 I HN 0.114 nan 8.210 nan 0.000 0.454 173 I N 5.491 126.108 120.570 0.079 0.000 2.433 173 I HA 0.434 4.587 4.170 -0.028 0.000 0.292 173 I C -0.318 175.845 176.117 0.077 0.000 1.001 173 I CA -0.172 61.187 61.300 0.097 0.000 1.119 173 I CB 2.148 40.218 38.000 0.117 0.000 1.289 173 I HN 0.445 nan 8.210 nan 0.000 0.438 174 T N 6.672 121.257 114.554 0.052 0.000 2.848 174 T HA 0.604 4.938 4.350 -0.028 0.000 0.285 174 T C -0.391 174.359 174.700 0.083 0.000 0.995 174 T CA -0.636 61.429 62.100 -0.059 0.000 0.970 174 T CB 1.382 69.962 68.868 -0.482 0.000 0.976 174 T HN 0.359 nan 8.240 nan 0.000 0.441 175 M N 2.337 121.953 119.600 0.027 0.000 2.508 175 M HA 0.750 5.213 4.480 -0.028 0.000 0.327 175 M C 0.142 176.315 176.300 -0.212 0.000 1.160 175 M CA -0.783 54.503 55.300 -0.023 0.000 0.980 175 M CB 1.937 34.550 32.600 0.021 0.000 1.693 175 M HN 0.760 nan 8.290 nan 0.000 0.452 176 A N 2.118 124.632 122.820 -0.511 0.000 2.452 176 A HA 0.603 4.907 4.320 -0.028 0.000 0.285 176 A C -0.652 176.666 177.584 -0.443 0.000 1.209 176 A CA -0.726 50.883 52.037 -0.713 0.000 0.940 176 A CB 0.791 18.840 19.000 -1.584 0.000 1.440 176 A HN 0.785 nan 8.150 nan 0.000 0.480 177 K N 0.276 120.419 120.400 -0.429 0.000 2.350 177 K HA 0.277 4.580 4.320 -0.028 0.000 0.279 177 K C -0.686 175.714 176.600 -0.334 0.000 1.027 177 K CA -0.164 55.864 56.287 -0.431 0.000 0.969 177 K CB 0.162 32.431 32.500 -0.384 0.000 0.954 177 K HN 0.601 nan 8.250 nan 0.000 0.474 178 Y N 0.387 120.541 120.300 -0.244 0.000 2.240 178 Y HA 0.442 4.975 4.550 -0.028 0.000 0.341 178 Y C 0.131 175.932 175.900 -0.165 0.000 1.326 178 Y CA -0.505 57.474 58.100 -0.201 0.000 1.569 178 Y CB -0.174 38.155 38.460 -0.218 0.000 1.426 178 Y HN 0.594 nan 8.280 nan 0.000 0.587 179 Q N -0.705 119.202 119.800 0.178 0.000 2.435 179 Q HA 0.530 4.854 4.340 -0.028 0.000 0.282 179 Q C -1.445 174.591 176.000 0.060 0.000 1.020 179 Q CA -1.014 54.839 55.803 0.083 0.000 0.820 179 Q CB 1.524 30.269 28.738 0.012 0.000 1.436 179 Q HN 0.825 nan 8.270 nan 0.000 0.395 180 Q N 0.230 120.052 119.800 0.037 0.000 2.294 180 Q HA 0.547 4.870 4.340 -0.028 0.000 0.257 180 Q C -0.490 175.511 176.000 0.002 0.000 0.955 180 Q CA 0.567 56.375 55.803 0.008 0.000 0.936 180 Q CB 0.715 29.457 28.738 0.007 0.000 1.188 180 Q HN 1.515 nan 8.270 nan 0.000 0.420 181 E N 2.307 122.504 120.200 -0.005 0.000 2.267 181 E HA 0.569 4.902 4.350 -0.028 0.000 0.248 181 E C 0.735 177.331 176.600 -0.007 0.000 0.899 181 E CA -0.098 56.301 56.400 -0.003 0.000 0.764 181 E CB 0.724 30.424 29.700 0.000 0.000 1.227 181 E HN 1.473 nan 8.360 nan 0.000 0.421 182 G N 1.493 110.290 108.800 -0.005 0.000 2.591 182 G HA2 -0.442 3.501 3.960 -0.028 0.000 0.298 182 G HA3 -0.442 3.501 3.960 -0.028 0.000 0.298 182 G C 1.242 176.135 174.900 -0.011 0.000 1.195 182 G CA 1.726 46.822 45.100 -0.007 0.000 0.989 182 G HN 1.515 nan 8.290 nan 0.000 0.551 183 D N 0.481 120.873 120.400 -0.013 0.000 2.349 183 D HA 0.329 4.952 4.640 -0.028 0.000 0.224 183 D C 1.148 177.432 176.300 -0.026 0.000 1.029 183 D CA 1.325 55.314 54.000 -0.018 0.000 0.879 183 D CB 0.060 40.851 40.800 -0.016 0.000 0.906 183 D HN 0.753 nan 8.370 nan 0.000 0.528 184 R N -0.950 119.534 120.500 -0.027 0.000 2.732 184 R HA 0.622 4.946 4.340 -0.028 0.000 0.278 184 R C -1.253 175.018 176.300 -0.049 0.000 0.976 184 R CA -1.027 55.050 56.100 -0.038 0.000 0.963 184 R CB 1.841 32.123 30.300 -0.030 0.000 1.150 184 R HN 0.112 nan 8.270 nan 0.000 0.478 185 L N 3.379 124.554 121.223 -0.081 0.000 2.276 185 L HA 0.421 4.744 4.340 -0.028 0.000 0.286 185 L C -1.349 175.456 176.870 -0.108 0.000 1.024 185 L CA -0.115 54.649 54.840 -0.126 0.000 0.826 185 L CB 0.956 42.882 42.059 -0.221 0.000 1.211 185 L HN 0.439 nan 8.230 nan 0.000 0.422 186 L N 5.539 126.731 121.223 -0.052 0.000 2.329 186 L HA 0.513 4.836 4.340 -0.028 0.000 0.279 186 L C -0.836 176.046 176.870 0.020 0.000 1.014 186 L CA -0.905 53.923 54.840 -0.020 0.000 0.814 186 L CB 1.942 43.998 42.059 -0.005 0.000 1.257 186 L HN 0.479 nan 8.230 nan 0.000 0.424 187 L N 5.755 126.996 121.223 0.030 0.000 2.298 187 L HA 0.574 4.897 4.340 -0.028 0.000 0.284 187 L C -2.471 174.406 176.870 0.012 0.000 1.013 187 L CA -1.562 53.316 54.840 0.063 0.000 0.824 187 L CB 1.505 43.651 42.059 0.145 0.000 1.221 187 L HN 0.244 nan 8.230 nan 0.000 0.418 188 P HA 0.259 nan 4.420 nan 0.000 0.271 188 P C -1.390 175.912 177.300 0.002 0.000 1.220 188 P CA 0.038 63.109 63.100 -0.049 0.000 0.768 188 P CB 0.847 32.399 31.700 -0.247 0.000 0.848 189 L N 2.736 124.034 121.223 0.125 0.000 2.438 189 L HA 0.547 4.870 4.340 -0.028 0.000 0.270 189 L C -0.501 176.515 176.870 0.244 0.000 0.972 189 L CA -0.336 54.607 54.840 0.173 0.000 0.831 189 L CB 2.032 44.159 42.059 0.113 0.000 1.273 189 L HN 0.188 nan 8.230 nan 0.000 0.405 190 S N 3.680 119.550 115.700 0.284 0.000 2.437 190 S HA 0.800 5.253 4.470 -0.028 0.000 0.305 190 S C -0.960 173.760 174.600 0.199 0.000 1.109 190 S CA -0.502 57.851 58.200 0.256 0.000 1.099 190 S CB 1.078 64.453 63.200 0.292 0.000 1.004 190 S HN 0.397 nan 8.310 nan 0.000 0.475 191 V N 5.301 125.320 119.914 0.175 0.000 2.495 191 V HA 0.548 4.651 4.120 -0.028 0.000 0.298 191 V C -0.308 175.800 176.094 0.022 0.000 1.031 191 V CA -0.753 61.614 62.300 0.113 0.000 0.871 191 V CB 1.487 33.402 31.823 0.154 0.000 0.988 191 V HN 0.892 nan 8.190 nan 0.000 0.432 192 Q N 3.432 123.206 119.800 -0.044 0.000 2.309 192 Q HA 0.726 5.049 4.340 -0.028 0.000 0.270 192 Q C -1.094 174.776 176.000 -0.217 0.000 1.023 192 Q CA -0.435 55.291 55.803 -0.127 0.000 0.758 192 Q CB 2.038 30.764 28.738 -0.019 0.000 1.247 192 Q HN 0.848 nan 8.270 nan 0.000 0.455 193 V N -0.346 119.299 119.914 -0.447 0.000 3.158 193 V HA 0.585 4.689 4.120 -0.028 0.000 0.311 193 V C -0.988 174.902 176.094 -0.339 0.000 1.181 193 V CA -0.999 61.082 62.300 -0.364 0.000 1.054 193 V CB 1.855 33.414 31.823 -0.441 0.000 1.085 193 V HN 0.837 nan 8.190 nan 0.000 0.446 194 H N 1.480 120.431 119.070 -0.198 0.000 2.527 194 H HA 0.400 4.938 4.556 -0.030 0.000 0.321 194 H C 0.521 175.790 175.328 -0.098 0.000 1.087 194 H CA -0.117 55.898 56.048 -0.056 0.000 1.337 194 H CB 2.135 32.031 29.762 0.224 0.000 1.440 194 H HN 0.782 nan 8.280 nan 0.000 0.490 195 Q N 3.678 123.544 119.800 0.111 0.000 2.291 195 Q HA -0.051 4.272 4.340 -0.028 0.000 0.205 195 Q C 1.855 177.961 176.000 0.176 0.000 0.970 195 Q CA 1.032 56.853 55.803 0.030 0.000 0.876 195 Q CB -0.106 28.424 28.738 -0.348 0.000 0.935 195 Q HN 0.798 nan 8.270 nan 0.000 0.455 196 A N 0.156 123.250 122.820 0.458 0.000 1.940 196 A HA -0.157 4.147 4.320 -0.028 0.000 0.219 196 A C 2.072 179.723 177.584 0.111 0.000 1.176 196 A CA 2.108 54.251 52.037 0.177 0.000 0.631 196 A CB -0.394 18.484 19.000 -0.203 0.000 0.814 196 A HN 0.300 nan 8.150 nan 0.000 0.446 197 V N -5.777 114.043 119.914 -0.158 0.000 3.379 197 V HA 0.274 4.378 4.120 -0.028 0.000 0.249 197 V C 0.711 176.706 176.094 -0.166 0.000 1.184 197 V CA -0.030 62.156 62.300 -0.190 0.000 1.106 197 V CB -0.706 30.799 31.823 -0.530 0.000 0.826 197 V HN 0.384 nan 8.190 nan 0.000 0.465 198 C N 1.621 120.862 119.300 -0.098 0.000 2.482 198 C HA 0.734 5.177 4.460 -0.028 0.000 0.317 198 C C -0.559 174.584 174.990 0.255 0.000 1.197 198 C CA -0.631 58.375 59.018 -0.020 0.000 1.432 198 C CB 1.208 28.902 27.740 -0.077 0.000 2.062 198 C HN 0.538 nan 8.230 nan 0.000 0.471 199 D N 1.022 121.766 120.400 0.573 0.000 2.487 199 D HA 0.355 4.979 4.640 -0.028 0.000 0.262 199 D C 1.143 177.685 176.300 0.403 0.000 1.130 199 D CA -0.200 54.059 54.000 0.431 0.000 1.038 199 D CB 1.030 42.021 40.800 0.318 0.000 1.142 199 D HN 0.680 nan 8.370 nan 0.000 0.575 200 G N -0.068 108.823 108.800 0.153 0.000 2.422 200 G HA2 -0.279 3.664 3.960 -0.028 0.000 0.218 200 G HA3 -0.279 3.664 3.960 -0.028 0.000 0.218 200 G C 1.348 176.305 174.900 0.095 0.000 1.146 200 G CA 0.368 45.495 45.100 0.045 0.000 0.769 200 G HN 0.396 nan 8.290 nan 0.000 0.547 201 F N 1.915 121.788 119.950 -0.129 0.000 2.065 201 F HA -0.178 4.332 4.527 -0.029 0.000 0.298 201 F C 2.657 178.307 175.800 -0.251 0.000 1.112 201 F CA 2.186 60.039 58.000 -0.244 0.000 1.212 201 F CB -0.790 37.962 39.000 -0.413 0.000 0.975 201 F HN 0.344 nan 8.300 nan 0.000 0.476 202 H N -1.010 118.005 119.070 -0.091 0.000 2.352 202 H HA -0.150 4.390 4.556 -0.028 0.000 0.299 202 H C 2.356 177.548 175.328 -0.227 0.000 1.097 202 H CA 1.973 57.855 56.048 -0.277 0.000 1.311 202 H CB -0.776 28.940 29.762 -0.076 0.000 1.377 202 H HN 0.218 nan 8.280 nan 0.000 0.504 203 V N 0.731 120.699 119.914 0.090 0.000 2.358 203 V HA -0.253 3.850 4.120 -0.028 0.000 0.246 203 V C 2.568 178.709 176.094 0.077 0.000 1.047 203 V CA 1.625 64.012 62.300 0.144 0.000 1.035 203 V CB -0.897 31.090 31.823 0.273 0.000 0.658 203 V HN 0.607 nan 8.190 nan 0.000 0.452 204 A N -0.053 122.746 122.820 -0.035 0.000 1.930 204 A HA -0.229 4.074 4.320 -0.028 0.000 0.217 204 A C 2.397 179.860 177.584 -0.202 0.000 1.175 204 A CA 1.907 53.892 52.037 -0.087 0.000 0.627 204 A CB -0.523 18.434 19.000 -0.072 0.000 0.815 204 A HN 0.496 nan 8.150 nan 0.000 0.443 205 R N -1.533 118.720 120.500 -0.412 0.000 2.092 205 R HA -0.128 4.196 4.340 -0.028 0.000 0.231 205 R C 1.948 178.059 176.300 -0.315 0.000 1.119 205 R CA 1.696 57.486 56.100 -0.516 0.000 0.970 205 R CB -0.448 29.261 30.300 -0.985 0.000 0.864 205 R HN 0.502 nan 8.270 nan 0.000 0.440 206 F N 1.257 120.993 119.950 -0.356 0.000 2.069 206 F HA -0.171 4.340 4.527 -0.027 0.000 0.298 206 F C 1.776 177.563 175.800 -0.022 0.000 1.113 206 F CA 1.583 59.521 58.000 -0.102 0.000 1.214 206 F CB -0.446 38.520 39.000 -0.056 0.000 0.978 206 F HN -0.033 nan 8.300 nan 0.000 0.474 207 I N 0.860 121.216 120.570 -0.357 0.000 2.163 207 I HA -0.375 3.778 4.170 -0.028 0.000 0.243 207 I C 2.174 178.128 176.117 -0.272 0.000 1.085 207 I CA 1.562 62.624 61.300 -0.395 0.000 1.347 207 I CB -0.684 37.234 38.000 -0.137 0.000 1.044 207 I HN 0.226 nan 8.210 nan 0.000 0.408 208 N N 0.508 119.105 118.700 -0.172 0.000 2.120 208 N HA -0.216 4.507 4.740 -0.028 0.000 0.188 208 N C 1.961 177.410 175.510 -0.101 0.000 1.024 208 N CA 1.126 54.108 53.050 -0.113 0.000 0.852 208 N CB -0.437 38.000 38.487 -0.084 0.000 1.003 208 N HN 0.227 nan 8.380 nan 0.000 0.424 209 R N 1.286 121.737 120.500 -0.081 0.000 2.073 209 R HA -0.002 4.322 4.340 -0.028 0.000 0.234 209 R C 2.089 178.314 176.300 -0.125 0.000 1.134 209 R CA 0.741 56.831 56.100 -0.017 0.000 0.952 209 R CB -0.996 29.412 30.300 0.179 0.000 0.850 209 R HN 0.185 nan 8.270 nan 0.000 0.433 210 L N 0.753 121.802 121.223 -0.290 0.000 2.042 210 L HA -0.173 4.150 4.340 -0.028 0.000 0.210 210 L C 2.248 179.000 176.870 -0.197 0.000 1.076 210 L CA 2.265 56.914 54.840 -0.319 0.000 0.749 210 L CB -0.913 40.788 42.059 -0.595 0.000 0.893 210 L HN 0.353 nan 8.230 nan 0.000 0.432 211 Q N 0.079 119.775 119.800 -0.174 0.000 2.096 211 Q HA -0.205 4.119 4.340 -0.028 0.000 0.204 211 Q C 2.164 178.118 176.000 -0.077 0.000 0.982 211 Q CA 2.716 58.455 55.803 -0.108 0.000 0.850 211 Q CB -0.492 28.190 28.738 -0.093 0.000 0.901 211 Q HN 0.640 nan 8.270 nan 0.000 0.422 212 E N 0.767 120.924 120.200 -0.071 0.000 2.058 212 E HA -0.179 4.154 4.350 -0.028 0.000 0.194 212 E C 1.986 178.557 176.600 -0.049 0.000 0.997 212 E CA 1.625 57.997 56.400 -0.048 0.000 0.801 212 E CB -1.156 28.524 29.700 -0.033 0.000 0.746 212 E HN 0.528 nan 8.360 nan 0.000 0.450 213 L N -0.164 121.018 121.223 -0.067 0.000 2.042 213 L HA -0.211 4.113 4.340 -0.028 0.000 0.210 213 L C 2.902 179.740 176.870 -0.054 0.000 1.076 213 L CA 1.575 56.375 54.840 -0.066 0.000 0.749 213 L CB -0.552 41.447 42.059 -0.100 0.000 0.893 213 L HN 0.480 nan 8.230 nan 0.000 0.432 214 C N -0.088 119.174 119.300 -0.065 0.000 2.419 214 C HA -0.100 4.343 4.460 -0.028 0.000 0.281 214 C C 2.014 176.987 174.990 -0.028 0.000 1.336 214 C CA 0.470 59.461 59.018 -0.046 0.000 1.770 214 C CB -1.182 26.529 27.740 -0.049 0.000 1.929 214 C HN 0.534 nan 8.230 nan 0.000 0.509 215 N N 0.858 119.539 118.700 -0.031 0.000 2.313 215 N HA 0.108 4.831 4.740 -0.028 0.000 0.207 215 N C -0.021 175.480 175.510 -0.014 0.000 1.141 215 N CA 0.301 53.339 53.050 -0.021 0.000 0.830 215 N CB 0.187 38.660 38.487 -0.024 0.000 1.008 215 N HN 0.406 nan 8.380 nan 0.000 0.481 216 S N -0.757 114.936 115.700 -0.011 0.000 2.677 216 S HA 0.346 4.799 4.470 -0.028 0.000 0.304 216 S C 0.031 174.635 174.600 0.006 0.000 1.108 216 S CA -0.692 57.506 58.200 -0.004 0.000 0.944 216 S CB 2.150 65.346 63.200 -0.008 0.000 1.127 216 S HN -0.153 nan 8.310 nan 0.000 0.511 217 K N 1.235 121.642 120.400 0.011 0.000 2.319 217 K HA 0.253 4.556 4.320 -0.028 0.000 0.265 217 K C 1.272 177.888 176.600 0.026 0.000 1.000 217 K CA -0.131 56.168 56.287 0.021 0.000 0.943 217 K CB -0.025 32.488 32.500 0.022 0.000 0.950 217 K HN 0.543 nan 8.250 nan 0.000 0.485 218 L N 0.607 121.852 121.223 0.036 0.000 2.095 218 L HA 0.003 4.326 4.340 -0.028 0.000 0.204 218 L C 1.161 178.035 176.870 0.008 0.000 1.080 218 L CA 1.359 56.209 54.840 0.018 0.000 0.759 218 L CB -0.157 41.914 42.059 0.021 0.000 0.914 218 L HN 0.703 nan 8.230 nan 0.000 0.439 219 K N 0.000 120.421 120.400 0.034 0.000 2.780 219 K HA 0.000 4.303 4.320 -0.028 0.000 0.191 219 K CA 0.000 56.303 56.287 0.027 0.000 0.838 219 K CB 0.000 32.524 32.500 0.039 0.000 1.064 219 K HN 0.000 nan 8.250 nan 0.000 0.543