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 3hyz_1_B DATA FIRST_RESID 16 DATA SEQUENCE EVETFAFQAE IAQLMSLIIN TFYSNKEIFL RELISNSSDA LDKIRYESLT DATA SEQUENCE DPSKLDSGKE LHINLIPNKQ DRTLTIVDTG IGMTKADLIN NLGTIAKSGT DATA SEQUENCE KAFMEALQAG ADISMIGQFG VGFYSAYLVA EKVTVITKHN DDEQYAWESS DATA SEQUENCE AGGSFTVRTD TGEPMGRGTK VILHLKEDQT EYLEERRIKE IVKKHSQFIG DATA SEQUENCE YPITLFVEK 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 16 E HA 0.000 nan 4.350 nan 0.000 0.291 16 E C 0.000 176.623 176.600 0.039 0.000 1.382 16 E CA 0.000 56.414 56.400 0.024 0.000 0.976 16 E CB 0.000 29.715 29.700 0.024 0.000 0.812 17 V N 4.150 124.074 119.914 0.017 0.000 2.370 17 V HA 0.339 4.458 4.120 -0.001 0.000 0.279 17 V C 0.070 176.146 176.094 -0.030 0.000 1.029 17 V CA -0.433 61.879 62.300 0.020 0.000 0.870 17 V CB 1.394 33.219 31.823 0.003 0.000 0.984 17 V HN 0.564 nan 8.190 nan 0.000 0.451 18 E N 2.420 122.608 120.200 -0.019 0.000 2.242 18 E HA 0.580 4.929 4.350 -0.001 0.000 0.275 18 E C -0.693 175.732 176.600 -0.293 0.000 1.002 18 E CA -0.529 55.751 56.400 -0.200 0.000 0.841 18 E CB 1.742 31.316 29.700 -0.212 0.000 1.109 18 E HN 0.641 nan 8.360 nan 0.000 0.394 19 T N 2.462 116.679 114.554 -0.562 0.000 2.812 19 T HA 0.497 4.847 4.350 -0.001 0.000 0.282 19 T C -0.939 173.293 174.700 -0.780 0.000 0.990 19 T CA -0.601 61.219 62.100 -0.467 0.000 0.960 19 T CB 0.313 69.005 68.868 -0.294 0.000 0.948 19 T HN 0.233 nan 8.240 nan 0.000 0.438 20 F N 0.975 120.506 119.950 -0.697 0.000 2.561 20 F HA 0.726 5.252 4.527 -0.001 0.000 0.321 20 F C 0.484 175.803 175.800 -0.801 0.000 1.065 20 F CA -1.470 56.057 58.000 -0.789 0.000 0.934 20 F CB 1.372 39.680 39.000 -1.153 0.000 1.215 20 F HN 0.598 nan 8.300 nan 0.000 0.471 21 A N 1.863 124.525 122.820 -0.263 0.000 2.366 21 A HA 0.545 4.865 4.320 -0.001 0.000 0.272 21 A C -0.788 176.769 177.584 -0.044 0.000 1.135 21 A CA -0.386 51.569 52.037 -0.136 0.000 0.804 21 A CB -0.180 18.806 19.000 -0.023 0.000 1.064 21 A HN 0.553 nan 8.150 nan 0.000 0.499 22 F N 0.968 121.019 119.950 0.169 0.000 2.602 22 F HA 0.079 4.605 4.527 -0.001 0.000 0.367 22 F C 1.407 177.301 175.800 0.157 0.000 1.126 22 F CA 0.937 59.116 58.000 0.298 0.000 1.321 22 F CB 0.559 39.703 39.000 0.240 0.000 1.094 22 F HN 0.723 nan 8.300 nan 0.000 0.594 23 Q N 2.560 122.576 119.800 0.361 0.000 2.304 23 Q HA 0.057 4.396 4.340 -0.001 0.000 0.301 23 Q C 1.128 177.220 176.000 0.154 0.000 1.063 23 Q CA 0.216 56.141 55.803 0.203 0.000 0.947 23 Q CB 0.977 29.815 28.738 0.166 0.000 1.201 23 Q HN 0.891 nan 8.270 nan 0.000 0.389 24 A N 4.265 127.142 122.820 0.094 0.000 1.896 24 A HA -0.318 4.002 4.320 -0.001 0.000 0.220 24 A C 1.625 179.218 177.584 0.014 0.000 1.206 24 A CA 2.259 54.328 52.037 0.052 0.000 0.647 24 A CB -0.644 18.375 19.000 0.031 0.000 0.828 24 A HN 0.951 nan 8.150 nan 0.000 0.455 25 E N -0.291 119.914 120.200 0.009 0.000 2.153 25 E HA -0.134 4.215 4.350 -0.001 0.000 0.194 25 E C 1.828 178.382 176.600 -0.078 0.000 0.988 25 E CA 1.049 57.433 56.400 -0.027 0.000 0.811 25 E CB -0.233 29.461 29.700 -0.010 0.000 0.746 25 E HN 0.583 nan 8.360 nan 0.000 0.466 26 I N 0.648 121.171 120.570 -0.078 0.000 2.252 26 I HA -0.163 4.006 4.170 -0.001 0.000 0.245 26 I C 2.188 178.091 176.117 -0.356 0.000 1.102 26 I CA 1.210 62.365 61.300 -0.242 0.000 1.385 26 I CB -1.432 36.500 38.000 -0.113 0.000 1.064 26 I HN 0.060 nan 8.210 nan 0.000 0.414 27 A N 0.110 122.820 122.820 -0.183 0.000 1.972 27 A HA -0.228 4.091 4.320 -0.001 0.000 0.219 27 A C 2.255 179.730 177.584 -0.182 0.000 1.169 27 A CA 1.460 53.384 52.037 -0.188 0.000 0.635 27 A CB -0.492 18.505 19.000 -0.006 0.000 0.810 27 A HN 0.499 nan 8.150 nan 0.000 0.446 28 Q N -1.206 118.511 119.800 -0.138 0.000 2.096 28 Q HA -0.015 4.324 4.340 -0.001 0.000 0.197 28 Q C 2.059 177.974 176.000 -0.142 0.000 0.964 28 Q CA 1.101 56.834 55.803 -0.117 0.000 0.838 28 Q CB -0.313 28.373 28.738 -0.087 0.000 0.906 28 Q HN 0.565 nan 8.270 nan 0.000 0.444 29 L N 0.708 121.830 121.223 -0.168 0.000 1.971 29 L HA -0.246 4.093 4.340 -0.001 0.000 0.215 29 L C 2.090 178.856 176.870 -0.172 0.000 1.072 29 L CA 1.977 56.726 54.840 -0.153 0.000 0.758 29 L CB -0.461 41.490 42.059 -0.180 0.000 0.889 29 L HN 0.276 nan 8.230 nan 0.000 0.433 30 M N -1.228 118.188 119.600 -0.306 0.000 2.144 30 M HA -0.221 4.259 4.480 -0.001 0.000 0.260 30 M C 2.452 178.639 176.300 -0.188 0.000 1.067 30 M CA 2.057 57.176 55.300 -0.301 0.000 1.095 30 M CB -0.608 31.668 32.600 -0.541 0.000 1.365 30 M HN 0.586 nan 8.290 nan 0.000 0.406 31 S N 0.772 116.373 115.700 -0.166 0.000 2.395 31 S HA -0.082 4.387 4.470 -0.001 0.000 0.225 31 S C 1.823 176.385 174.600 -0.064 0.000 1.027 31 S CA 0.591 58.730 58.200 -0.101 0.000 0.965 31 S CB -0.300 62.846 63.200 -0.090 0.000 0.812 31 S HN 0.553 nan 8.310 nan 0.000 0.482 32 L N 0.358 121.534 121.223 -0.078 0.000 2.187 32 L HA 0.069 4.409 4.340 -0.001 0.000 0.213 32 L C 2.030 178.877 176.870 -0.037 0.000 1.100 32 L CA 1.361 56.160 54.840 -0.067 0.000 0.765 32 L CB -0.194 41.800 42.059 -0.109 0.000 0.904 32 L HN 0.413 nan 8.230 nan 0.000 0.437 33 I N -0.833 119.727 120.570 -0.018 0.000 2.585 33 I HA -0.196 3.974 4.170 -0.001 0.000 0.254 33 I C 2.165 178.308 176.117 0.043 0.000 1.129 33 I CA 0.687 62.002 61.300 0.025 0.000 1.455 33 I CB 0.074 38.117 38.000 0.071 0.000 1.111 33 I HN 0.150 nan 8.210 nan 0.000 0.433 34 I N 0.787 121.377 120.570 0.033 0.000 2.361 34 I HA -0.283 3.886 4.170 -0.001 0.000 0.251 34 I C 1.633 177.781 176.117 0.051 0.000 1.133 34 I CA 1.822 63.154 61.300 0.052 0.000 1.413 34 I CB -0.332 37.686 38.000 0.030 0.000 1.073 34 I HN 0.317 nan 8.210 nan 0.000 0.424 35 N N -1.054 117.669 118.700 0.037 0.000 2.454 35 N HA 0.022 4.762 4.740 -0.001 0.000 0.177 35 N C 0.287 175.844 175.510 0.078 0.000 1.049 35 N CA 0.071 53.152 53.050 0.051 0.000 0.887 35 N CB 0.403 38.906 38.487 0.026 0.000 1.095 35 N HN 0.078 nan 8.380 nan 0.000 0.446 36 T N 1.056 115.648 114.554 0.063 0.000 2.934 36 T HA -0.050 4.300 4.350 -0.001 0.000 0.306 36 T C -0.363 174.434 174.700 0.162 0.000 1.042 36 T CA 0.056 62.214 62.100 0.096 0.000 1.145 36 T CB 0.189 69.083 68.868 0.044 0.000 0.982 36 T HN 0.041 nan 8.240 nan 0.000 0.544 37 F N 4.767 124.772 119.950 0.092 0.000 2.471 37 F HA 0.428 4.954 4.527 -0.001 0.000 0.365 37 F C -0.567 175.352 175.800 0.198 0.000 1.095 37 F CA -0.752 57.316 58.000 0.112 0.000 1.174 37 F CB 0.052 39.094 39.000 0.069 0.000 1.105 37 F HN 0.553 nan 8.300 nan 0.000 0.535 38 Y N 4.626 124.537 120.300 -0.647 0.000 2.287 38 Y HA 0.228 4.778 4.550 -0.000 0.000 0.321 38 Y C -0.119 175.518 175.900 -0.439 0.000 1.173 38 Y CA -0.766 57.101 58.100 -0.389 0.000 1.124 38 Y CB 1.292 39.668 38.460 -0.139 0.000 1.201 38 Y HN 0.507 nan 8.280 nan 0.000 0.421 39 S N 2.891 118.062 115.700 -0.881 0.000 2.470 39 S HA -0.068 4.402 4.470 -0.001 0.000 0.225 39 S C 0.763 175.073 174.600 -0.484 0.000 1.006 39 S CA 0.567 58.422 58.200 -0.574 0.000 0.934 39 S CB -0.127 62.865 63.200 -0.346 0.000 0.778 39 S HN 0.629 nan 8.310 nan 0.000 0.517 40 N N 2.057 120.232 118.700 -0.875 0.000 3.303 40 N HA 0.136 4.875 4.740 -0.001 0.000 0.304 40 N C 0.627 176.099 175.510 -0.064 0.000 1.302 40 N CA -0.044 52.754 53.050 -0.420 0.000 1.213 40 N CB -0.141 38.126 38.487 -0.367 0.000 1.481 40 N HN 0.229 nan 8.380 nan 0.000 0.546 41 K N 0.039 120.463 120.400 0.040 0.000 2.296 41 K HA -0.126 4.194 4.320 -0.001 0.000 0.200 41 K C 1.436 178.151 176.600 0.191 0.000 1.048 41 K CA 0.881 57.272 56.287 0.173 0.000 0.966 41 K CB 0.151 32.719 32.500 0.114 0.000 0.754 41 K HN 0.594 nan 8.250 nan 0.000 0.466 42 E N 1.909 122.227 120.200 0.198 0.000 2.219 42 E HA -0.239 4.111 4.350 -0.001 0.000 0.198 42 E C 1.740 178.295 176.600 -0.076 0.000 0.998 42 E CA 1.458 57.943 56.400 0.142 0.000 0.818 42 E CB -0.822 29.044 29.700 0.277 0.000 0.741 42 E HN 0.470 nan 8.360 nan 0.000 0.477 43 I N 0.251 120.783 120.570 -0.062 0.000 2.850 43 I HA -0.144 4.025 4.170 -0.001 0.000 0.266 43 I C 2.267 178.245 176.117 -0.232 0.000 1.257 43 I CA 0.895 62.055 61.300 -0.233 0.000 1.465 43 I CB -1.096 36.807 38.000 -0.161 0.000 1.091 43 I HN 0.206 nan 8.210 nan 0.000 0.467 44 F N 0.657 120.496 119.950 -0.185 0.000 2.120 44 F HA -0.182 4.345 4.527 -0.001 0.000 0.300 44 F C 2.003 177.687 175.800 -0.193 0.000 1.095 44 F CA 1.397 59.277 58.000 -0.199 0.000 1.249 44 F CB -1.158 37.691 39.000 -0.252 0.000 0.995 44 F HN 0.163 nan 8.300 nan 0.000 0.480 45 L N 1.264 121.504 121.223 -1.640 0.000 2.017 45 L HA -0.125 4.215 4.340 -0.001 0.000 0.208 45 L C 2.811 179.381 176.870 -0.499 0.000 1.073 45 L CA 1.906 56.031 54.840 -1.191 0.000 0.745 45 L CB -1.131 40.299 42.059 -1.049 0.000 0.894 45 L HN 0.333 nan 8.230 nan 0.000 0.432 46 R N -0.729 119.539 120.500 -0.387 0.000 2.103 46 R HA -0.199 4.140 4.340 -0.001 0.000 0.242 46 R C 2.038 178.239 176.300 -0.165 0.000 1.142 46 R CA 1.762 57.734 56.100 -0.213 0.000 0.960 46 R CB -0.129 30.035 30.300 -0.227 0.000 0.858 46 R HN 0.410 nan 8.270 nan 0.000 0.439 47 E N 0.541 120.632 120.200 -0.182 0.000 2.106 47 E HA -0.162 4.187 4.350 -0.001 0.000 0.192 47 E C 2.092 178.634 176.600 -0.097 0.000 0.984 47 E CA 0.992 57.321 56.400 -0.118 0.000 0.806 47 E CB -0.146 29.493 29.700 -0.102 0.000 0.750 47 E HN 0.445 nan 8.360 nan 0.000 0.458 48 L N 0.111 121.260 121.223 -0.124 0.000 2.131 48 L HA 0.001 4.341 4.340 -0.001 0.000 0.206 48 L C 2.485 179.311 176.870 -0.073 0.000 1.087 48 L CA 0.457 55.248 54.840 -0.082 0.000 0.767 48 L CB -0.238 41.774 42.059 -0.079 0.000 0.917 48 L HN 0.062 nan 8.230 nan 0.000 0.441 49 I N -0.401 120.110 120.570 -0.098 0.000 2.286 49 I HA -0.295 3.875 4.170 -0.001 0.000 0.248 49 I C 2.794 178.893 176.117 -0.030 0.000 1.115 49 I CA 1.550 62.813 61.300 -0.061 0.000 1.392 49 I CB -0.142 37.821 38.000 -0.063 0.000 1.065 49 I HN 0.268 nan 8.210 nan 0.000 0.418 50 S N 0.927 116.606 115.700 -0.035 0.000 2.428 50 S HA -0.119 4.351 4.470 -0.001 0.000 0.230 50 S C 1.777 176.366 174.600 -0.018 0.000 1.014 50 S CA 1.044 59.237 58.200 -0.012 0.000 0.957 50 S CB -0.314 62.877 63.200 -0.015 0.000 0.784 50 S HN 0.373 nan 8.310 nan 0.000 0.499 51 N N 2.000 120.680 118.700 -0.032 0.000 2.120 51 N HA -0.008 4.732 4.740 -0.001 0.000 0.188 51 N C 1.909 177.392 175.510 -0.045 0.000 1.024 51 N CA 1.557 54.585 53.050 -0.038 0.000 0.852 51 N CB -0.933 37.533 38.487 -0.033 0.000 1.003 51 N HN 0.421 nan 8.380 nan 0.000 0.424 52 S N 0.043 115.716 115.700 -0.046 0.000 2.368 52 S HA -0.121 4.349 4.470 -0.001 0.000 0.225 52 S C 2.082 176.625 174.600 -0.095 0.000 1.030 52 S CA 1.211 59.371 58.200 -0.066 0.000 0.999 52 S CB -0.406 62.761 63.200 -0.055 0.000 0.844 52 S HN 0.425 nan 8.310 nan 0.000 0.459 53 S N 1.326 117.001 115.700 -0.041 0.000 2.368 53 S HA -0.160 4.309 4.470 -0.001 0.000 0.225 53 S C 1.414 176.020 174.600 0.010 0.000 1.030 53 S CA 1.412 59.617 58.200 0.007 0.000 0.999 53 S CB -0.530 62.763 63.200 0.154 0.000 0.844 53 S HN 0.382 nan 8.310 nan 0.000 0.459 54 D N 1.403 121.804 120.400 0.001 0.000 2.178 54 D HA 0.035 4.675 4.640 -0.001 0.000 0.201 54 D C 2.162 178.449 176.300 -0.022 0.000 0.980 54 D CA 1.226 55.226 54.000 0.000 0.000 0.842 54 D CB -0.600 40.192 40.800 -0.013 0.000 0.948 54 D HN 0.504 nan 8.370 nan 0.000 0.472 55 A N 0.220 123.005 122.820 -0.058 0.000 1.930 55 A HA -0.072 4.248 4.320 -0.001 0.000 0.217 55 A C 2.282 179.803 177.584 -0.105 0.000 1.175 55 A CA 0.810 52.803 52.037 -0.072 0.000 0.627 55 A CB -0.579 18.370 19.000 -0.085 0.000 0.815 55 A HN 0.196 nan 8.150 nan 0.000 0.443 56 L N -0.755 120.350 121.223 -0.197 0.000 2.131 56 L HA -0.104 4.235 4.340 -0.001 0.000 0.206 56 L C 2.016 178.812 176.870 -0.124 0.000 1.087 56 L CA 0.974 55.622 54.840 -0.321 0.000 0.767 56 L CB -0.517 41.035 42.059 -0.843 0.000 0.917 56 L HN 0.217 nan 8.230 nan 0.000 0.441 57 D N 0.631 121.035 120.400 0.006 0.000 2.133 57 D HA -0.218 4.422 4.640 -0.001 0.000 0.192 57 D C 2.156 178.521 176.300 0.109 0.000 1.001 57 D CA 1.400 55.478 54.000 0.129 0.000 0.844 57 D CB -0.046 40.818 40.800 0.107 0.000 0.944 57 D HN 0.297 nan 8.370 nan 0.000 0.447 58 K N -0.165 120.275 120.400 0.067 0.000 2.031 58 K HA -0.075 4.245 4.320 -0.001 0.000 0.205 58 K C 2.234 178.885 176.600 0.084 0.000 1.049 58 K CA 0.404 56.754 56.287 0.106 0.000 0.939 58 K CB -0.140 32.402 32.500 0.069 0.000 0.717 58 K HN 0.105 nan 8.250 nan 0.000 0.438 59 I N 1.754 122.331 120.570 0.011 0.000 2.394 59 I HA -0.209 3.961 4.170 -0.001 0.000 0.251 59 I C 2.444 178.567 176.117 0.009 0.000 1.136 59 I CA 1.150 62.435 61.300 -0.025 0.000 1.425 59 I CB -0.122 37.830 38.000 -0.080 0.000 1.079 59 I HN 0.067 nan 8.210 nan 0.000 0.425 60 R N -0.659 119.876 120.500 0.058 0.000 2.062 60 R HA -0.245 4.095 4.340 -0.001 0.000 0.231 60 R C 2.410 178.794 176.300 0.140 0.000 1.136 60 R CA 1.904 58.062 56.100 0.097 0.000 0.948 60 R CB -0.796 29.598 30.300 0.157 0.000 0.845 60 R HN 0.410 nan 8.270 nan 0.000 0.430 61 Y N 2.001 122.311 120.300 0.017 0.000 2.097 61 Y HA -0.220 4.330 4.550 -0.001 0.000 0.282 61 Y C 1.897 177.799 175.900 0.002 0.000 1.152 61 Y CA 1.960 60.066 58.100 0.011 0.000 1.136 61 Y CB -0.539 37.928 38.460 0.011 0.000 0.975 61 Y HN 0.182 nan 8.280 nan 0.000 0.498 62 E N -0.775 119.339 120.200 -0.143 0.000 2.265 62 E HA -0.174 4.175 4.350 -0.001 0.000 0.196 62 E C 2.219 178.722 176.600 -0.163 0.000 0.996 62 E CA 1.226 57.480 56.400 -0.244 0.000 0.832 62 E CB -0.198 29.427 29.700 -0.126 0.000 0.756 62 E HN 0.541 nan 8.360 nan 0.000 0.491 63 S N -0.006 115.644 115.700 -0.083 0.000 2.527 63 S HA 0.025 4.494 4.470 -0.001 0.000 0.222 63 S C 1.908 176.481 174.600 -0.046 0.000 0.985 63 S CA 0.029 58.195 58.200 -0.056 0.000 0.921 63 S CB -0.101 63.080 63.200 -0.031 0.000 0.772 63 S HN 0.180 nan 8.310 nan 0.000 0.529 64 L N 1.901 123.098 121.223 -0.044 0.000 2.056 64 L HA -0.057 4.282 4.340 -0.001 0.000 0.207 64 L C 3.073 179.913 176.870 -0.050 0.000 1.078 64 L CA 1.845 56.671 54.840 -0.023 0.000 0.749 64 L CB -1.497 40.579 42.059 0.028 0.000 0.901 64 L HN 0.620 nan 8.230 nan 0.000 0.433 65 T N -4.509 109.984 114.554 -0.102 0.000 3.067 65 T HA -0.057 4.293 4.350 -0.001 0.000 0.261 65 T C 0.522 175.181 174.700 -0.068 0.000 1.110 65 T CA 0.286 62.334 62.100 -0.087 0.000 1.113 65 T CB 0.074 68.866 68.868 -0.127 0.000 0.917 65 T HN 0.115 nan 8.240 nan 0.000 0.499 66 D N 1.175 121.532 120.400 -0.071 0.000 2.328 66 D HA 0.342 4.982 4.640 -0.001 0.000 0.243 66 D C -2.719 173.553 176.300 -0.046 0.000 1.324 66 D CA -2.227 51.741 54.000 -0.053 0.000 0.966 66 D CB 1.847 42.614 40.800 -0.056 0.000 1.324 66 D HN -0.084 nan 8.370 nan 0.000 0.549 67 P HA 0.002 nan 4.420 nan 0.000 0.242 67 P C 1.022 178.305 177.300 -0.028 0.000 1.197 67 P CA 0.498 63.581 63.100 -0.028 0.000 0.765 67 P CB 0.238 31.926 31.700 -0.020 0.000 0.936 68 S N -1.488 114.194 115.700 -0.029 0.000 2.527 68 S HA 0.025 4.495 4.470 -0.001 0.000 0.222 68 S C 1.733 176.312 174.600 -0.036 0.000 0.985 68 S CA 0.373 58.556 58.200 -0.028 0.000 0.921 68 S CB -0.424 62.763 63.200 -0.022 0.000 0.772 68 S HN -0.056 nan 8.310 nan 0.000 0.529 69 K N 1.508 121.881 120.400 -0.045 0.000 2.218 69 K HA 0.102 4.421 4.320 -0.001 0.000 0.205 69 K C 1.448 178.010 176.600 -0.064 0.000 1.046 69 K CA 1.126 57.376 56.287 -0.061 0.000 0.933 69 K CB -0.514 31.943 32.500 -0.071 0.000 0.728 69 K HN 0.461 nan 8.250 nan 0.000 0.454 70 L N 0.259 121.452 121.223 -0.050 0.000 2.591 70 L HA -0.007 4.332 4.340 -0.001 0.000 0.228 70 L C 0.850 177.695 176.870 -0.041 0.000 1.133 70 L CA 0.052 54.863 54.840 -0.048 0.000 0.880 70 L CB -0.078 41.958 42.059 -0.039 0.000 1.033 70 L HN 0.058 nan 8.230 nan 0.000 0.450 71 D N 0.266 120.644 120.400 -0.035 0.000 2.265 71 D HA -0.150 4.490 4.640 -0.001 0.000 0.208 71 D C 2.010 178.293 176.300 -0.029 0.000 0.977 71 D CA 1.546 55.529 54.000 -0.027 0.000 0.871 71 D CB 0.041 40.827 40.800 -0.022 0.000 0.925 71 D HN 0.361 nan 8.370 nan 0.000 0.485 72 S N -0.827 114.850 115.700 -0.039 0.000 2.634 72 S HA 0.431 4.901 4.470 -0.001 0.000 0.221 72 S C 0.878 175.452 174.600 -0.043 0.000 0.952 72 S CA 0.023 58.200 58.200 -0.039 0.000 0.930 72 S CB 0.530 63.701 63.200 -0.048 0.000 0.780 72 S HN 0.251 nan 8.310 nan 0.000 0.498 73 G N 0.809 109.582 108.800 -0.045 0.000 2.677 73 G HA2 0.047 4.007 3.960 -0.001 0.000 0.321 73 G HA3 0.047 4.007 3.960 -0.001 0.000 0.321 73 G C -0.195 174.665 174.900 -0.067 0.000 1.449 73 G CA -0.846 44.222 45.100 -0.055 0.000 1.064 73 G HN 0.116 nan 8.290 nan 0.000 0.627 74 K N 0.157 120.522 120.400 -0.058 0.000 2.228 74 K HA 0.059 4.379 4.320 -0.001 0.000 0.202 74 K C 1.129 177.682 176.600 -0.078 0.000 1.051 74 K CA 0.592 56.847 56.287 -0.054 0.000 0.960 74 K CB 0.325 32.807 32.500 -0.031 0.000 0.743 74 K HN 0.556 nan 8.250 nan 0.000 0.458 75 E N 1.353 121.478 120.200 -0.124 0.000 2.316 75 E HA 0.101 4.451 4.350 -0.001 0.000 0.275 75 E C -0.987 175.422 176.600 -0.319 0.000 1.029 75 E CA -0.134 56.147 56.400 -0.199 0.000 0.871 75 E CB 0.577 30.136 29.700 -0.235 0.000 1.022 75 E HN 0.094 nan 8.360 nan 0.000 0.418 76 L N 7.077 128.180 121.223 -0.200 0.000 2.283 76 L HA 0.423 4.763 4.340 -0.001 0.000 0.281 76 L C 0.051 176.874 176.870 -0.078 0.000 1.033 76 L CA -0.432 54.301 54.840 -0.178 0.000 0.848 76 L CB 0.286 42.323 42.059 -0.036 0.000 1.226 76 L HN 0.608 nan 8.230 nan 0.000 0.429 77 H N 2.287 121.336 119.070 -0.035 0.000 2.933 77 H HA 0.689 5.244 4.556 -0.001 0.000 0.310 77 H C -1.359 173.952 175.328 -0.028 0.000 1.351 77 H CA -1.196 54.862 56.048 0.016 0.000 1.137 77 H CB 2.110 31.912 29.762 0.065 0.000 1.853 77 H HN 0.269 nan 8.280 nan 0.000 0.539 78 I N 1.528 122.218 120.570 0.200 0.000 2.545 78 I HA 0.261 4.430 4.170 -0.001 0.000 0.292 78 I C -0.999 175.096 176.117 -0.036 0.000 1.040 78 I CA -0.880 60.454 61.300 0.057 0.000 1.068 78 I CB 1.947 39.968 38.000 0.035 0.000 1.251 78 I HN 0.426 nan 8.210 nan 0.000 0.424 79 N N 6.452 125.095 118.700 -0.095 0.000 2.321 79 N HA 0.598 5.338 4.740 -0.001 0.000 0.299 79 N C -1.161 174.218 175.510 -0.218 0.000 1.048 79 N CA -0.502 52.449 53.050 -0.164 0.000 0.836 79 N CB 2.467 40.767 38.487 -0.311 0.000 1.269 79 N HN 0.425 nan 8.380 nan 0.000 0.486 80 L N 2.720 123.834 121.223 -0.182 0.000 2.280 80 L HA 0.588 4.928 4.340 -0.001 0.000 0.287 80 L C -0.225 176.487 176.870 -0.262 0.000 1.023 80 L CA -0.515 54.227 54.840 -0.164 0.000 0.819 80 L CB 0.875 42.902 42.059 -0.054 0.000 1.212 80 L HN 0.346 nan 8.230 nan 0.000 0.420 81 I N 5.294 125.682 120.570 -0.303 0.000 2.437 81 I HA 0.325 4.495 4.170 -0.001 0.000 0.279 81 I C -2.310 173.737 176.117 -0.116 0.000 1.028 81 I CA -1.809 59.311 61.300 -0.299 0.000 1.142 81 I CB 1.705 39.440 38.000 -0.442 0.000 1.266 81 I HN 0.334 nan 8.210 nan 0.000 0.461 82 P HA 0.199 nan 4.420 nan 0.000 0.285 82 P C -1.059 176.249 177.300 0.012 0.000 1.259 82 P CA -0.386 62.718 63.100 0.006 0.000 0.794 82 P CB 1.402 33.124 31.700 0.037 0.000 0.940 83 N N 2.668 121.373 118.700 0.007 0.000 2.533 83 N HA 0.122 4.862 4.740 -0.001 0.000 0.289 83 N C 0.357 175.877 175.510 0.018 0.000 1.103 83 N CA -0.381 52.678 53.050 0.016 0.000 0.877 83 N CB 1.389 39.882 38.487 0.009 0.000 1.419 83 N HN 0.150 nan 8.380 nan 0.000 0.517 84 K N 1.675 122.089 120.400 0.023 0.000 2.296 84 K HA -0.022 4.298 4.320 -0.001 0.000 0.200 84 K C 1.111 177.725 176.600 0.024 0.000 1.048 84 K CA 0.688 56.988 56.287 0.022 0.000 0.966 84 K CB 0.402 32.914 32.500 0.020 0.000 0.754 84 K HN 0.390 nan 8.250 nan 0.000 0.466 85 Q N 1.353 121.168 119.800 0.025 0.000 2.030 85 Q HA -0.157 4.183 4.340 -0.001 0.000 0.204 85 Q C 1.183 177.202 176.000 0.033 0.000 0.986 85 Q CA 1.774 57.594 55.803 0.027 0.000 0.843 85 Q CB -0.067 28.687 28.738 0.027 0.000 0.904 85 Q HN 0.228 nan 8.270 nan 0.000 0.420 86 D N -0.865 119.557 120.400 0.036 0.000 2.347 86 D HA 0.022 4.662 4.640 -0.001 0.000 0.213 86 D C -0.172 176.163 176.300 0.058 0.000 0.985 86 D CA 0.150 54.182 54.000 0.052 0.000 0.879 86 D CB 0.079 40.909 40.800 0.050 0.000 0.919 86 D HN 0.126 nan 8.370 nan 0.000 0.526 87 R N 0.747 121.269 120.500 0.038 0.000 3.205 87 R HA -0.162 4.177 4.340 -0.001 0.000 0.249 87 R C -0.954 175.354 176.300 0.013 0.000 0.937 87 R CA 0.907 57.026 56.100 0.033 0.000 0.641 87 R CB -2.113 28.214 30.300 0.045 0.000 1.114 87 R HN 0.354 nan 8.270 nan 0.000 0.451 88 T N -1.782 112.758 114.554 -0.022 0.000 2.893 88 T HA 0.650 5.000 4.350 -0.001 0.000 0.291 88 T C -0.624 174.034 174.700 -0.070 0.000 1.028 88 T CA -1.132 60.910 62.100 -0.096 0.000 0.995 88 T CB 2.278 71.053 68.868 -0.154 0.000 1.051 88 T HN 0.147 nan 8.240 nan 0.000 0.470 89 L N 2.056 123.228 121.223 -0.086 0.000 2.372 89 L HA 0.650 4.989 4.340 -0.001 0.000 0.274 89 L C -0.594 176.228 176.870 -0.080 0.000 0.988 89 L CA -0.083 54.730 54.840 -0.044 0.000 0.833 89 L CB 1.823 43.903 42.059 0.034 0.000 1.236 89 L HN 0.956 nan 8.230 nan 0.000 0.410 90 T N 6.286 120.780 114.554 -0.101 0.000 2.758 90 T HA 0.592 4.941 4.350 -0.001 0.000 0.285 90 T C -0.248 174.380 174.700 -0.120 0.000 0.981 90 T CA -0.054 61.977 62.100 -0.114 0.000 0.965 90 T CB 0.705 69.491 68.868 -0.136 0.000 0.927 90 T HN 0.321 nan 8.240 nan 0.000 0.448 91 I N 3.941 124.461 120.570 -0.084 0.000 2.312 91 I HA 0.371 4.541 4.170 -0.001 0.000 0.290 91 I C -0.169 175.901 176.117 -0.079 0.000 1.008 91 I CA -0.369 60.880 61.300 -0.084 0.000 1.226 91 I CB 1.222 39.189 38.000 -0.054 0.000 1.371 91 I HN 0.314 nan 8.210 nan 0.000 0.468 92 V N 5.401 125.254 119.914 -0.101 0.000 2.628 92 V HA 0.686 4.805 4.120 -0.001 0.000 0.306 92 V C -0.794 175.284 176.094 -0.027 0.000 1.045 92 V CA -0.587 61.672 62.300 -0.069 0.000 0.905 92 V CB 2.099 33.864 31.823 -0.096 0.000 0.997 92 V HN 0.876 nan 8.190 nan 0.000 0.436 93 D N 0.355 120.753 120.400 -0.005 0.000 2.661 93 D HA 0.409 5.049 4.640 -0.001 0.000 0.228 93 D C -0.158 176.143 176.300 0.001 0.000 1.210 93 D CA -0.414 53.592 54.000 0.010 0.000 0.826 93 D CB 1.906 42.677 40.800 -0.049 0.000 1.542 93 D HN 0.511 nan 8.370 nan 0.000 0.447 94 T N -0.781 113.763 114.554 -0.016 0.000 3.218 94 T HA 0.572 4.921 4.350 -0.001 0.000 0.241 94 T C 0.858 175.483 174.700 -0.124 0.000 0.929 94 T CA -0.430 61.625 62.100 -0.074 0.000 0.979 94 T CB -0.247 68.536 68.868 -0.140 0.000 1.129 94 T HN 0.550 nan 8.240 nan 0.000 0.559 95 G N 0.970 109.700 108.800 -0.117 0.000 2.494 95 G HA2 0.443 4.402 3.960 -0.001 0.000 0.270 95 G HA3 0.443 4.402 3.960 -0.001 0.000 0.270 95 G C 0.846 175.678 174.900 -0.114 0.000 1.423 95 G CA -0.731 44.291 45.100 -0.131 0.000 1.055 95 G HN 0.339 nan 8.290 nan 0.000 0.536 96 I N 0.130 120.639 120.570 -0.101 0.000 2.335 96 I HA 0.133 4.303 4.170 -0.001 0.000 0.251 96 I C 1.456 177.485 176.117 -0.147 0.000 1.129 96 I CA 2.182 63.406 61.300 -0.127 0.000 1.402 96 I CB -0.637 37.337 38.000 -0.043 0.000 1.069 96 I HN 1.201 nan 8.210 nan 0.000 0.424 97 G N -0.052 108.725 108.800 -0.038 0.000 2.757 97 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.638 97 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.638 97 G C -0.446 174.550 174.900 0.161 0.000 1.344 97 G CA -0.152 44.971 45.100 0.039 0.000 0.855 97 G HN 0.280 nan 8.290 nan 0.000 0.537 98 M N 1.206 120.886 119.600 0.133 0.000 2.326 98 M HA 0.478 4.958 4.480 -0.001 0.000 0.306 98 M C 0.861 177.200 176.300 0.065 0.000 1.054 98 M CA -0.436 54.898 55.300 0.056 0.000 0.922 98 M CB 2.446 35.004 32.600 -0.069 0.000 1.632 98 M HN 1.072 nan 8.290 nan 0.000 0.436 99 T N -1.336 113.166 114.554 -0.087 0.000 2.788 99 T HA 0.243 4.592 4.350 -0.001 0.000 0.287 99 T C 1.053 175.659 174.700 -0.157 0.000 1.007 99 T CA -0.615 61.438 62.100 -0.079 0.000 1.005 99 T CB 1.194 69.935 68.868 -0.212 0.000 1.012 99 T HN 0.748 nan 8.240 nan 0.000 0.530 100 K N 0.354 120.562 120.400 -0.320 0.000 2.074 100 K HA -0.179 4.140 4.320 -0.001 0.000 0.209 100 K C 2.443 178.852 176.600 -0.319 0.000 1.048 100 K CA 1.547 57.454 56.287 -0.632 0.000 0.926 100 K CB -0.903 31.098 32.500 -0.831 0.000 0.713 100 K HN 0.761 nan 8.250 nan 0.000 0.444 101 A N 1.632 124.325 122.820 -0.212 0.000 1.902 101 A HA -0.186 4.133 4.320 -0.001 0.000 0.217 101 A C 1.640 179.129 177.584 -0.159 0.000 1.181 101 A CA 1.967 53.913 52.037 -0.153 0.000 0.623 101 A CB -0.436 18.498 19.000 -0.110 0.000 0.818 101 A HN 0.350 nan 8.150 nan 0.000 0.443 102 D N -0.026 120.272 120.400 -0.171 0.000 2.178 102 D HA -0.100 4.540 4.640 -0.001 0.000 0.201 102 D C 1.890 178.056 176.300 -0.224 0.000 0.980 102 D CA 0.920 54.816 54.000 -0.172 0.000 0.842 102 D CB -0.296 40.410 40.800 -0.156 0.000 0.948 102 D HN 0.458 nan 8.370 nan 0.000 0.472 103 L N 0.249 121.325 121.223 -0.245 0.000 2.056 103 L HA -0.100 4.240 4.340 -0.001 0.000 0.207 103 L C 2.475 179.146 176.870 -0.332 0.000 1.078 103 L CA 0.670 55.311 54.840 -0.331 0.000 0.749 103 L CB -0.187 41.744 42.059 -0.214 0.000 0.901 103 L HN -0.014 nan 8.230 nan 0.000 0.433 104 I N -0.082 120.346 120.570 -0.236 0.000 2.113 104 I HA -0.308 3.862 4.170 -0.001 0.000 0.238 104 I C 2.037 178.087 176.117 -0.111 0.000 1.070 104 I CA 1.876 63.063 61.300 -0.189 0.000 1.332 104 I CB -0.433 37.424 38.000 -0.238 0.000 1.044 104 I HN 0.313 nan 8.210 nan 0.000 0.402 105 N N 0.655 119.294 118.700 -0.102 0.000 2.058 105 N HA -0.157 4.583 4.740 -0.001 0.000 0.191 105 N C 1.549 177.014 175.510 -0.075 0.000 1.037 105 N CA 1.558 54.574 53.050 -0.057 0.000 0.848 105 N CB -0.260 38.196 38.487 -0.052 0.000 1.021 105 N HN 0.370 nan 8.380 nan 0.000 0.422 106 N N 0.151 118.759 118.700 -0.155 0.000 2.250 106 N HA 0.048 4.787 4.740 -0.001 0.000 0.181 106 N C 1.227 176.595 175.510 -0.237 0.000 1.017 106 N CA 0.620 53.563 53.050 -0.179 0.000 0.866 106 N CB 0.150 38.498 38.487 -0.231 0.000 0.985 106 N HN 0.155 nan 8.380 nan 0.000 0.429 107 L N -0.892 120.105 121.223 -0.377 0.000 2.513 107 L HA 0.216 4.556 4.340 -0.001 0.000 0.222 107 L C 2.027 178.921 176.870 0.039 0.000 1.096 107 L CA 0.264 54.832 54.840 -0.453 0.000 0.857 107 L CB 0.268 41.628 42.059 -1.167 0.000 1.026 107 L HN 0.148 nan 8.230 nan 0.000 0.469 108 G N -0.644 108.155 108.800 -0.002 0.000 2.944 108 G HA2 0.089 4.048 3.960 -0.001 0.000 0.220 108 G HA3 0.089 4.048 3.960 -0.001 0.000 0.220 108 G C 0.551 175.676 174.900 0.374 0.000 1.100 108 G CA 0.641 45.891 45.100 0.251 0.000 0.780 108 G HN 0.293 nan 8.290 nan 0.000 0.539 109 T N -2.541 112.139 114.554 0.210 0.000 2.916 109 T HA 0.506 4.855 4.350 -0.001 0.000 0.292 109 T C 1.359 176.137 174.700 0.130 0.000 1.064 109 T CA -0.694 61.506 62.100 0.167 0.000 1.011 109 T CB 1.779 70.714 68.868 0.111 0.000 1.152 109 T HN -0.124 nan 8.240 nan 0.000 0.510 110 I N 1.500 122.131 120.570 0.101 0.000 2.145 110 I HA -0.130 4.040 4.170 -0.001 0.000 0.244 110 I C 2.405 178.566 176.117 0.073 0.000 1.075 110 I CA 1.884 63.234 61.300 0.083 0.000 1.332 110 I CB -1.259 36.779 38.000 0.064 0.000 1.033 110 I HN 1.126 nan 8.210 nan 0.000 0.410 111 A N 1.362 124.214 122.820 0.055 0.000 5.382 111 A HA -0.381 3.939 4.320 -0.001 0.000 0.307 111 A C 1.348 178.952 177.584 0.033 0.000 1.937 111 A CA 2.087 54.144 52.037 0.033 0.000 0.715 111 A CB -1.448 17.562 19.000 0.017 0.000 1.293 111 A HN 0.571 nan 8.150 nan 0.000 0.374 112 K N 0.718 121.134 120.400 0.026 0.000 2.446 112 K HA 0.413 4.733 4.320 -0.001 0.000 0.203 112 K C 0.587 177.214 176.600 0.045 0.000 1.027 112 K CA 0.885 57.189 56.287 0.029 0.000 1.166 112 K CB -0.128 32.382 32.500 0.016 0.000 0.869 112 K HN 1.173 nan 8.250 nan 0.000 0.504 113 S N -0.084 115.653 115.700 0.061 0.000 2.593 113 S HA 0.238 4.708 4.470 -0.001 0.000 0.269 113 S C 0.897 175.564 174.600 0.111 0.000 1.334 113 S CA -0.363 57.891 58.200 0.089 0.000 1.015 113 S CB 1.330 64.601 63.200 0.118 0.000 0.912 113 S HN 0.312 nan 8.310 nan 0.000 0.541 114 G N 0.974 109.870 108.800 0.159 0.000 3.591 114 G HA2 0.250 4.209 3.960 -0.001 0.000 0.282 114 G HA3 0.250 4.209 3.960 -0.001 0.000 0.282 114 G C 0.808 175.827 174.900 0.198 0.000 1.238 114 G CA -0.123 45.108 45.100 0.217 0.000 0.993 114 G HN 0.766 nan 8.290 nan 0.000 0.542 115 T N 0.871 115.511 114.554 0.144 0.000 2.624 115 T HA -0.249 4.101 4.350 -0.001 0.000 0.266 115 T C 2.381 177.119 174.700 0.065 0.000 1.050 115 T CA 1.815 63.985 62.100 0.116 0.000 1.163 115 T CB -0.074 68.836 68.868 0.070 0.000 0.861 115 T HN 0.390 nan 8.240 nan 0.000 0.443 116 K N 0.422 120.848 120.400 0.042 0.000 2.057 116 K HA 0.069 4.388 4.320 -0.001 0.000 0.206 116 K C 2.568 179.150 176.600 -0.029 0.000 1.050 116 K CA 1.126 57.413 56.287 0.001 0.000 0.935 116 K CB -0.245 32.264 32.500 0.015 0.000 0.715 116 K HN 0.315 nan 8.250 nan 0.000 0.439 117 A N 0.591 123.421 122.820 0.017 0.000 1.929 117 A HA -0.140 4.180 4.320 -0.001 0.000 0.216 117 A C 1.926 179.343 177.584 -0.279 0.000 1.176 117 A CA 0.884 52.923 52.037 0.002 0.000 0.628 117 A CB -0.612 18.515 19.000 0.213 0.000 0.816 117 A HN 0.341 nan 8.150 nan 0.000 0.444 118 F N 0.219 119.752 119.950 -0.695 0.000 2.065 118 F HA -0.208 4.319 4.527 -0.001 0.000 0.298 118 F C 2.200 177.671 175.800 -0.548 0.000 1.112 118 F CA 2.111 59.444 58.000 -1.112 0.000 1.212 118 F CB -0.563 38.014 39.000 -0.706 0.000 0.975 118 F HN 0.212 nan 8.300 nan 0.000 0.476 119 M N 0.006 119.329 119.600 -0.462 0.000 2.132 119 M HA -0.197 4.282 4.480 -0.001 0.000 0.263 119 M C 2.137 178.229 176.300 -0.347 0.000 1.065 119 M CA 1.856 56.879 55.300 -0.463 0.000 1.122 119 M CB -0.339 32.110 32.600 -0.252 0.000 1.365 119 M HN 0.130 nan 8.290 nan 0.000 0.411 120 E N -0.233 119.826 120.200 -0.235 0.000 2.058 120 E HA -0.216 4.134 4.350 -0.001 0.000 0.194 120 E C 1.949 178.441 176.600 -0.180 0.000 0.997 120 E CA 1.458 57.763 56.400 -0.159 0.000 0.801 120 E CB -0.222 29.426 29.700 -0.087 0.000 0.746 120 E HN 0.560 nan 8.360 nan 0.000 0.450 121 A N 0.855 123.531 122.820 -0.239 0.000 1.892 121 A HA -0.217 4.103 4.320 -0.001 0.000 0.218 121 A C 2.187 179.663 177.584 -0.179 0.000 1.188 121 A CA 1.349 53.291 52.037 -0.160 0.000 0.631 121 A CB -0.784 18.124 19.000 -0.154 0.000 0.822 121 A HN 0.188 nan 8.150 nan 0.000 0.447 122 L N -0.594 120.418 121.223 -0.352 0.000 2.083 122 L HA -0.223 4.116 4.340 -0.001 0.000 0.209 122 L C 2.655 179.414 176.870 -0.185 0.000 1.083 122 L CA 1.119 55.771 54.840 -0.314 0.000 0.752 122 L CB -0.453 41.289 42.059 -0.528 0.000 0.899 122 L HN 0.409 nan 8.230 nan 0.000 0.433 123 Q N -0.378 119.315 119.800 -0.179 0.000 2.443 123 Q HA -0.109 4.230 4.340 -0.001 0.000 0.213 123 Q C 1.201 177.161 176.000 -0.067 0.000 0.982 123 Q CA 1.294 57.031 55.803 -0.110 0.000 0.894 123 Q CB -0.089 28.587 28.738 -0.103 0.000 0.947 123 Q HN 0.517 nan 8.270 nan 0.000 0.480 124 A N -1.181 121.604 122.820 -0.058 0.000 2.674 124 A HA 0.525 4.845 4.320 -0.001 0.000 0.286 124 A C 0.899 178.481 177.584 -0.003 0.000 0.980 124 A CA 0.275 52.299 52.037 -0.023 0.000 1.028 124 A CB 0.208 19.201 19.000 -0.013 0.000 1.199 124 A HN 0.229 nan 8.150 nan 0.000 0.499 125 G N -1.019 107.777 108.800 -0.006 0.000 2.143 125 G HA2 0.112 4.072 3.960 -0.001 0.000 0.249 125 G HA3 0.112 4.072 3.960 -0.001 0.000 0.249 125 G C 0.594 175.517 174.900 0.038 0.000 0.981 125 G CA 0.339 45.451 45.100 0.019 0.000 0.665 125 G HN 1.803 nan 8.290 nan 0.000 0.528 126 A N -0.684 122.151 122.820 0.025 0.000 2.296 126 A HA 0.650 4.969 4.320 -0.001 0.000 0.264 126 A C 0.163 177.783 177.584 0.059 0.000 1.097 126 A CA 0.646 52.725 52.037 0.071 0.000 0.811 126 A CB 0.574 19.620 19.000 0.077 0.000 1.072 126 A HN 0.495 nan 8.150 nan 0.000 0.495 127 D N -0.811 119.664 120.400 0.125 0.000 2.350 127 D HA 0.492 5.132 4.640 -0.001 0.000 0.245 127 D C 0.749 177.115 176.300 0.110 0.000 1.036 127 D CA -0.484 53.580 54.000 0.107 0.000 0.848 127 D CB 1.012 41.900 40.800 0.147 0.000 1.307 127 D HN 0.288 nan 8.370 nan 0.000 0.469 128 I N 1.471 121.981 120.570 -0.100 0.000 2.700 128 I HA -0.185 3.985 4.170 -0.001 0.000 0.261 128 I C 1.975 178.041 176.117 -0.085 0.000 1.219 128 I CA 0.867 62.087 61.300 -0.133 0.000 1.463 128 I CB -0.067 37.547 38.000 -0.643 0.000 1.092 128 I HN 0.392 nan 8.210 nan 0.000 0.452 129 S N 0.227 115.915 115.700 -0.021 0.000 2.522 129 S HA -0.026 4.444 4.470 -0.001 0.000 0.227 129 S C 1.615 176.252 174.600 0.063 0.000 0.986 129 S CA 0.367 58.607 58.200 0.068 0.000 0.929 129 S CB -0.262 63.040 63.200 0.169 0.000 0.769 129 S HN 0.428 nan 8.310 nan 0.000 0.529 130 M N 1.061 120.739 119.600 0.130 0.000 2.530 130 M HA 0.389 4.868 4.480 -0.001 0.000 0.231 130 M C 1.502 177.871 176.300 0.115 0.000 1.180 130 M CA 0.017 55.409 55.300 0.152 0.000 0.985 130 M CB -0.220 32.544 32.600 0.274 0.000 1.623 130 M HN 0.396 nan 8.290 nan 0.000 0.475 131 I N 0.203 120.729 120.570 -0.073 0.000 2.361 131 I HA -0.151 4.018 4.170 -0.001 0.000 0.251 131 I C 2.101 178.080 176.117 -0.229 0.000 1.133 131 I CA 1.495 62.527 61.300 -0.446 0.000 1.413 131 I CB -0.073 37.641 38.000 -0.477 0.000 1.073 131 I HN 0.366 nan 8.210 nan 0.000 0.424 132 G N -0.061 108.662 108.800 -0.129 0.000 2.422 132 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.218 132 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.218 132 G C 1.467 176.286 174.900 -0.134 0.000 1.146 132 G CA 0.629 45.666 45.100 -0.107 0.000 0.769 132 G HN 0.516 nan 8.290 nan 0.000 0.547 133 Q N -0.858 118.822 119.800 -0.200 0.000 2.308 133 Q HA -0.074 4.265 4.340 -0.001 0.000 0.209 133 Q C 1.222 176.868 176.000 -0.589 0.000 0.985 133 Q CA 0.971 56.521 55.803 -0.422 0.000 0.881 133 Q CB -0.157 28.241 28.738 -0.567 0.000 0.917 133 Q HN 0.652 nan 8.270 nan 0.000 0.443 134 F N -1.722 118.154 119.950 -0.123 0.000 2.661 134 F HA 0.325 4.852 4.527 -0.001 0.000 0.306 134 F C 1.194 176.952 175.800 -0.070 0.000 1.094 134 F CA 0.192 58.142 58.000 -0.084 0.000 1.254 134 F CB 1.056 40.001 39.000 -0.092 0.000 1.040 134 F HN 0.001 nan 8.300 nan 0.000 0.562 135 G N 1.108 109.928 108.800 0.033 0.000 2.176 135 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.252 135 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.252 135 G C 0.455 175.387 174.900 0.052 0.000 1.024 135 G CA 0.532 45.648 45.100 0.026 0.000 0.755 135 G HN 0.655 nan 8.290 nan 0.000 0.507 136 V N -3.313 116.624 119.914 0.038 0.000 3.166 136 V HA 0.652 4.771 4.120 -0.001 0.000 0.332 136 V C 2.007 178.142 176.094 0.068 0.000 1.434 136 V CA 1.011 63.386 62.300 0.126 0.000 1.121 136 V CB 0.034 31.978 31.823 0.202 0.000 1.062 136 V HN 0.900 nan 8.190 nan 0.000 0.489 137 G N 0.962 109.749 108.800 -0.022 0.000 2.517 137 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.222 137 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.222 137 G C 1.166 176.040 174.900 -0.043 0.000 1.109 137 G CA 1.468 46.541 45.100 -0.045 0.000 0.746 137 G HN 0.649 nan 8.290 nan 0.000 0.576 138 F N 0.833 120.637 119.950 -0.243 0.000 2.126 138 F HA -0.099 4.427 4.527 -0.001 0.000 0.299 138 F C 2.229 177.868 175.800 -0.268 0.000 1.096 138 F CA 1.104 58.897 58.000 -0.345 0.000 1.255 138 F CB -0.185 38.467 39.000 -0.580 0.000 0.997 138 F HN 0.213 nan 8.300 nan 0.000 0.479 139 Y N 0.528 120.859 120.300 0.052 0.000 2.574 139 Y HA -0.102 4.448 4.550 -0.001 0.000 0.294 139 Y C 2.731 178.650 175.900 0.032 0.000 1.142 139 Y CA 0.840 58.984 58.100 0.073 0.000 1.314 139 Y CB -1.364 37.171 38.460 0.124 0.000 0.991 139 Y HN 0.226 nan 8.280 nan 0.000 0.555 140 S N -0.661 115.062 115.700 0.039 0.000 2.515 140 S HA -0.031 4.439 4.470 -0.001 0.000 0.231 140 S C 2.215 176.796 174.600 -0.031 0.000 0.987 140 S CA 0.372 58.596 58.200 0.040 0.000 0.936 140 S CB -0.477 62.739 63.200 0.028 0.000 0.766 140 S HN 0.367 nan 8.310 nan 0.000 0.528 141 A N 1.051 123.748 122.820 -0.206 0.000 1.986 141 A HA -0.095 4.224 4.320 -0.001 0.000 0.220 141 A C 1.692 179.028 177.584 -0.413 0.000 1.171 141 A CA 1.391 53.192 52.037 -0.392 0.000 0.640 141 A CB -1.116 17.448 19.000 -0.728 0.000 0.811 141 A HN 0.685 nan 8.150 nan 0.000 0.451 142 Y N -0.333 119.886 120.300 -0.136 0.000 2.529 142 Y HA 0.177 4.727 4.550 -0.001 0.000 0.290 142 Y C 1.661 177.520 175.900 -0.067 0.000 1.177 142 Y CA 0.153 58.211 58.100 -0.070 0.000 1.305 142 Y CB -0.268 38.192 38.460 -0.001 0.000 1.047 142 Y HN 0.201 nan 8.280 nan 0.000 0.522 143 L N -0.564 120.659 121.223 0.000 0.000 2.456 143 L HA -0.104 4.235 4.340 -0.001 0.000 0.224 143 L C 1.460 178.256 176.870 -0.124 0.000 1.148 143 L CA 0.943 55.770 54.840 -0.022 0.000 0.825 143 L CB -0.170 41.900 42.059 0.018 0.000 0.937 143 L HN 0.313 nan 8.230 nan 0.000 0.450 144 V N -6.184 113.572 119.914 -0.263 0.000 3.356 144 V HA 0.486 4.605 4.120 -0.001 0.000 0.274 144 V C 0.482 176.438 176.094 -0.230 0.000 1.631 144 V CA -0.058 62.062 62.300 -0.300 0.000 1.025 144 V CB 0.027 31.455 31.823 -0.659 0.000 0.840 144 V HN 0.034 nan 8.190 nan 0.000 0.419 145 A N 1.530 124.203 122.820 -0.245 0.000 2.330 145 A HA 0.712 5.031 4.320 -0.001 0.000 0.327 145 A C 0.915 178.474 177.584 -0.041 0.000 1.155 145 A CA 0.205 52.142 52.037 -0.166 0.000 0.803 145 A CB 1.196 20.038 19.000 -0.262 0.000 1.208 145 A HN 0.540 nan 8.150 nan 0.000 0.477 146 E N 1.448 121.670 120.200 0.038 0.000 2.285 146 E HA 0.008 4.358 4.350 -0.001 0.000 0.194 146 E C 0.461 177.153 176.600 0.153 0.000 0.997 146 E CA 0.930 57.391 56.400 0.103 0.000 0.845 146 E CB 0.103 29.847 29.700 0.073 0.000 0.782 146 E HN 0.502 nan 8.360 nan 0.000 0.491 147 K N 0.149 120.620 120.400 0.118 0.000 2.551 147 K HA 0.431 4.750 4.320 -0.001 0.000 0.269 147 K C -1.999 174.718 176.600 0.194 0.000 0.949 147 K CA -0.795 55.596 56.287 0.172 0.000 0.849 147 K CB 2.652 35.182 32.500 0.050 0.000 1.411 147 K HN -0.036 nan 8.250 nan 0.000 0.432 148 V N 2.047 122.113 119.914 0.254 0.000 2.623 148 V HA 0.461 4.581 4.120 -0.001 0.000 0.304 148 V C -1.079 175.295 176.094 0.468 0.000 1.054 148 V CA -0.724 61.739 62.300 0.271 0.000 0.882 148 V CB 1.981 33.861 31.823 0.095 0.000 1.002 148 V HN 0.891 nan 8.190 nan 0.000 0.424 149 T N 3.784 118.579 114.554 0.402 0.000 2.792 149 T HA 0.610 4.960 4.350 -0.001 0.000 0.280 149 T C -0.470 174.440 174.700 0.350 0.000 0.990 149 T CA -0.496 61.850 62.100 0.409 0.000 0.960 149 T CB 1.741 70.817 68.868 0.346 0.000 0.939 149 T HN 0.344 nan 8.240 nan 0.000 0.439 150 V N 4.998 125.172 119.914 0.433 0.000 2.384 150 V HA 0.421 4.540 4.120 -0.001 0.000 0.287 150 V C -0.318 175.904 176.094 0.214 0.000 1.020 150 V CA -0.952 61.499 62.300 0.252 0.000 0.850 150 V CB 1.153 33.047 31.823 0.118 0.000 0.987 150 V HN 0.728 nan 8.190 nan 0.000 0.436 151 I N 3.996 124.648 120.570 0.138 0.000 2.353 151 I HA 0.557 4.727 4.170 -0.001 0.000 0.293 151 I C 0.295 176.464 176.117 0.087 0.000 0.992 151 I CA 0.159 61.531 61.300 0.119 0.000 1.268 151 I CB 1.320 39.370 38.000 0.084 0.000 1.387 151 I HN 0.633 nan 8.210 nan 0.000 0.478 152 T N 5.344 119.962 114.554 0.106 0.000 2.916 152 T HA 0.547 4.897 4.350 -0.001 0.000 0.305 152 T C -1.042 173.716 174.700 0.096 0.000 1.119 152 T CA -0.641 61.510 62.100 0.084 0.000 1.008 152 T CB 1.606 70.515 68.868 0.068 0.000 1.129 152 T HN 0.531 nan 8.240 nan 0.000 0.480 153 K N 2.762 123.203 120.400 0.069 0.000 2.545 153 K HA 0.421 4.741 4.320 -0.001 0.000 0.252 153 K C -1.340 175.311 176.600 0.086 0.000 0.948 153 K CA -0.724 55.602 56.287 0.065 0.000 0.827 153 K CB 0.663 33.174 32.500 0.017 0.000 1.128 153 K HN 0.710 nan 8.250 nan 0.000 0.429 154 H N 3.684 122.775 119.070 0.034 0.000 2.479 154 H HA 0.314 4.870 4.556 -0.001 0.000 0.335 154 H C 0.225 175.561 175.328 0.013 0.000 1.142 154 H CA -0.234 55.826 56.048 0.019 0.000 1.234 154 H CB 1.498 31.278 29.762 0.031 0.000 1.503 154 H HN 0.658 nan 8.280 nan 0.000 0.510 155 N N 2.241 120.822 118.700 -0.197 0.000 2.132 155 N HA -0.166 4.574 4.740 -0.001 0.000 0.191 155 N C 0.470 176.085 175.510 0.176 0.000 1.015 155 N CA 1.224 54.261 53.050 -0.022 0.000 0.864 155 N CB 0.028 38.444 38.487 -0.118 0.000 1.006 155 N HN 0.619 nan 8.380 nan 0.000 0.430 156 D N 0.103 120.800 120.400 0.494 0.000 2.336 156 D HA 0.052 4.691 4.640 -0.001 0.000 0.229 156 D C -0.066 176.321 176.300 0.145 0.000 1.061 156 D CA 0.616 54.761 54.000 0.241 0.000 0.875 156 D CB 0.206 41.086 40.800 0.134 0.000 0.904 156 D HN 0.211 nan 8.370 nan 0.000 0.525 157 D N -0.630 119.870 120.400 0.167 0.000 2.692 157 D HA 0.168 4.807 4.640 -0.001 0.000 0.303 157 D C -0.565 175.780 176.300 0.075 0.000 1.278 157 D CA -0.501 53.590 54.000 0.151 0.000 0.852 157 D CB 1.353 42.303 40.800 0.249 0.000 1.375 157 D HN -0.208 nan 8.370 nan 0.000 0.453 158 E N 0.019 120.206 120.200 -0.022 0.000 2.322 158 E HA 0.243 4.592 4.350 -0.001 0.000 0.257 158 E C -0.176 176.164 176.600 -0.432 0.000 1.155 158 E CA -0.578 55.681 56.400 -0.235 0.000 0.936 158 E CB 0.902 30.400 29.700 -0.336 0.000 1.130 158 E HN 0.198 nan 8.360 nan 0.000 0.465 159 Q N 0.936 120.517 119.800 -0.366 0.000 2.313 159 Q HA 0.124 4.464 4.340 -0.001 0.000 0.266 159 Q C -1.540 174.183 176.000 -0.463 0.000 0.989 159 Q CA 0.246 55.880 55.803 -0.282 0.000 0.890 159 Q CB 0.349 29.015 28.738 -0.120 0.000 1.200 159 Q HN 0.378 nan 8.270 nan 0.000 0.396 160 Y N 0.604 120.944 120.300 0.067 0.000 2.499 160 Y HA 0.622 5.172 4.550 -0.001 0.000 0.347 160 Y C -0.231 175.737 175.900 0.112 0.000 0.987 160 Y CA -1.121 57.033 58.100 0.089 0.000 1.044 160 Y CB 2.067 40.584 38.460 0.095 0.000 1.245 160 Y HN 0.639 nan 8.280 nan 0.000 0.461 161 A N 2.375 125.375 122.820 0.300 0.000 2.271 161 A HA 0.493 4.813 4.320 -0.001 0.000 0.317 161 A C -1.619 176.165 177.584 0.333 0.000 1.245 161 A CA -0.525 51.675 52.037 0.271 0.000 0.857 161 A CB 0.208 19.326 19.000 0.197 0.000 1.175 161 A HN 0.866 nan 8.150 nan 0.000 0.512 162 W N 2.087 123.470 121.300 0.137 0.000 2.516 162 W HA 0.661 5.321 4.660 -0.001 0.000 0.343 162 W C -0.165 176.457 176.519 0.172 0.000 1.094 162 W CA -0.210 57.213 57.345 0.130 0.000 1.250 162 W CB 0.956 30.425 29.460 0.014 0.000 1.308 162 W HN 0.765 nan 8.180 nan 0.000 0.588 163 E N 2.816 122.846 120.200 -0.283 0.000 2.390 163 E HA 0.470 4.819 4.350 -0.001 0.000 0.280 163 E C -1.852 174.411 176.600 -0.561 0.000 0.992 163 E CA -0.672 55.608 56.400 -0.200 0.000 0.790 163 E CB 1.982 31.690 29.700 0.012 0.000 1.248 163 E HN 0.319 nan 8.360 nan 0.000 0.447 164 S N 1.418 117.011 115.700 -0.178 0.000 2.583 164 S HA 0.263 4.733 4.470 -0.001 0.000 0.294 164 S C -1.132 173.655 174.600 0.312 0.000 1.121 164 S CA -0.512 57.702 58.200 0.023 0.000 0.910 164 S CB 1.389 64.621 63.200 0.054 0.000 1.102 164 S HN 0.303 nan 8.310 nan 0.000 0.451 165 S N 3.141 118.981 115.700 0.234 0.000 2.552 165 S HA 0.641 5.111 4.470 -0.001 0.000 0.246 165 S C 1.113 175.840 174.600 0.211 0.000 1.019 165 S CA 0.188 58.545 58.200 0.263 0.000 1.045 165 S CB -0.429 62.852 63.200 0.136 0.000 0.784 165 S HN 1.782 nan 8.310 nan 0.000 0.453 166 A N 1.513 124.440 122.820 0.179 0.000 5.471 166 A HA 0.014 4.333 4.320 -0.001 0.000 0.292 166 A C 1.584 179.235 177.584 0.111 0.000 2.024 166 A CA 0.779 52.834 52.037 0.030 0.000 0.716 166 A CB -1.924 16.970 19.000 -0.178 0.000 1.221 166 A HN 1.806 nan 8.150 nan 0.000 0.364 167 G N -1.788 107.040 108.800 0.048 0.000 2.186 167 G HA2 0.288 4.247 3.960 -0.001 0.000 0.266 167 G HA3 0.288 4.247 3.960 -0.001 0.000 0.266 167 G C 1.401 176.359 174.900 0.096 0.000 0.982 167 G CA 1.179 46.313 45.100 0.057 0.000 0.670 167 G HN 3.171 nan 8.290 nan 0.000 0.533 168 G N -2.017 106.893 108.800 0.184 0.000 2.141 168 G HA2 0.215 4.175 3.960 -0.001 0.000 0.242 168 G HA3 0.215 4.175 3.960 -0.001 0.000 0.242 168 G C 0.474 175.579 174.900 0.341 0.000 0.982 168 G CA 1.393 46.670 45.100 0.294 0.000 0.662 168 G HN 2.615 nan 8.290 nan 0.000 0.527 169 S N -0.790 115.071 115.700 0.269 0.000 2.588 169 S HA 0.916 5.385 4.470 -0.001 0.000 0.275 169 S C -0.756 173.789 174.600 -0.092 0.000 1.130 169 S CA -0.307 57.861 58.200 -0.053 0.000 0.855 169 S CB 2.565 65.706 63.200 -0.099 0.000 1.116 169 S HN 1.742 nan 8.310 nan 0.000 0.472 170 F N -0.783 118.943 119.950 -0.374 0.000 2.601 170 F HA 0.851 5.377 4.527 -0.000 0.000 0.309 170 F C -0.346 175.284 175.800 -0.283 0.000 1.089 170 F CA -0.647 57.053 58.000 -0.500 0.000 0.940 170 F CB 1.214 39.654 39.000 -0.934 0.000 1.273 170 F HN 0.813 nan 8.300 nan 0.000 0.450 171 T N -0.074 114.416 114.554 -0.106 0.000 2.944 171 T HA 0.860 5.210 4.350 -0.001 0.000 0.284 171 T C -1.029 173.754 174.700 0.139 0.000 1.010 171 T CA -0.768 61.346 62.100 0.023 0.000 1.025 171 T CB 1.751 70.610 68.868 -0.015 0.000 1.079 171 T HN 0.784 nan 8.240 nan 0.000 0.516 172 V N 1.897 121.971 119.914 0.267 0.000 2.808 172 V HA 0.752 4.871 4.120 -0.001 0.000 0.308 172 V C -0.402 175.838 176.094 0.245 0.000 1.099 172 V CA -1.130 61.342 62.300 0.286 0.000 0.920 172 V CB 1.971 33.995 31.823 0.334 0.000 1.014 172 V HN 1.232 nan 8.190 nan 0.000 0.425 173 R N 0.737 121.386 120.500 0.248 0.000 2.817 173 R HA 0.782 5.122 4.340 -0.001 0.000 0.268 173 R C -0.374 176.109 176.300 0.305 0.000 1.027 173 R CA -0.700 55.534 56.100 0.224 0.000 0.928 173 R CB 1.575 31.960 30.300 0.142 0.000 1.228 173 R HN 0.651 nan 8.270 nan 0.000 0.469 174 T N -1.529 113.168 114.554 0.237 0.000 2.860 174 T HA 0.202 4.552 4.350 -0.001 0.000 0.299 174 T C -0.366 174.366 174.700 0.053 0.000 1.045 174 T CA -0.381 61.781 62.100 0.104 0.000 1.071 174 T CB 0.972 69.841 68.868 0.001 0.000 0.985 174 T HN 0.608 nan 8.240 nan 0.000 0.537 175 D N 0.859 121.250 120.400 -0.016 0.000 2.593 175 D HA 0.523 5.163 4.640 -0.001 0.000 0.251 175 D C -0.354 175.936 176.300 -0.016 0.000 1.140 175 D CA -0.338 53.669 54.000 0.012 0.000 0.855 175 D CB 1.543 42.368 40.800 0.042 0.000 1.267 175 D HN 0.886 nan 8.370 nan 0.000 0.532 176 T N -0.390 114.164 114.554 0.001 0.000 2.864 176 T HA 0.662 5.011 4.350 -0.001 0.000 0.289 176 T C 1.076 175.780 174.700 0.007 0.000 1.082 176 T CA -0.303 61.793 62.100 -0.005 0.000 1.009 176 T CB 1.475 70.338 68.868 -0.009 0.000 1.234 176 T HN 0.710 nan 8.240 nan 0.000 0.526 177 G N 0.103 108.906 108.800 0.004 0.000 2.245 177 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.264 177 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.264 177 G C 0.066 174.974 174.900 0.013 0.000 0.985 177 G CA 0.632 45.737 45.100 0.010 0.000 0.625 177 G HN 1.097 nan 8.290 nan 0.000 0.536 178 E N 1.035 121.243 120.200 0.014 0.000 3.626 178 E HA 0.374 4.723 4.350 -0.001 0.000 0.245 178 E C -2.574 174.034 176.600 0.014 0.000 1.236 178 E CA -1.633 54.778 56.400 0.018 0.000 1.072 178 E CB 1.075 30.790 29.700 0.025 0.000 1.309 178 E HN 0.255 nan 8.360 nan 0.000 0.400 179 P HA 0.021 nan 4.420 nan 0.000 0.267 179 P C -0.277 177.028 177.300 0.009 0.000 1.205 179 P CA 0.470 63.570 63.100 0.001 0.000 0.765 179 P CB 0.420 32.117 31.700 -0.004 0.000 0.828 180 M N 0.628 120.233 119.600 0.009 0.000 2.573 180 M HA 0.534 5.014 4.480 -0.001 0.000 0.309 180 M C 1.540 177.843 176.300 0.005 0.000 1.202 180 M CA -0.572 54.737 55.300 0.015 0.000 0.975 180 M CB 0.932 33.544 32.600 0.019 0.000 1.600 180 M HN 0.248 nan 8.290 nan 0.000 0.479 181 G N 0.674 109.477 108.800 0.005 0.000 2.453 181 G HA2 -0.033 3.927 3.960 -0.001 0.000 0.215 181 G HA3 -0.033 3.927 3.960 -0.001 0.000 0.215 181 G C 0.450 175.337 174.900 -0.021 0.000 1.201 181 G CA 0.451 45.546 45.100 -0.009 0.000 0.784 181 G HN 0.722 nan 8.290 nan 0.000 0.545 182 R N -1.616 118.868 120.500 -0.027 0.000 2.764 182 R HA 0.494 4.834 4.340 -0.001 0.000 0.250 182 R C -0.405 175.868 176.300 -0.044 0.000 1.122 182 R CA 0.394 56.467 56.100 -0.046 0.000 1.022 182 R CB 0.547 30.799 30.300 -0.080 0.000 1.266 182 R HN 0.897 nan 8.270 nan 0.000 0.454 183 G N 1.017 109.797 108.800 -0.034 0.000 2.247 183 G HA2 0.067 4.026 3.960 -0.001 0.000 0.229 183 G HA3 0.067 4.026 3.960 -0.001 0.000 0.229 183 G C -1.552 173.342 174.900 -0.011 0.000 1.345 183 G CA -0.272 44.809 45.100 -0.032 0.000 1.100 183 G HN 0.568 nan 8.290 nan 0.000 0.473 184 T N 0.946 115.492 114.554 -0.014 0.000 3.105 184 T HA 0.589 4.939 4.350 -0.001 0.000 0.321 184 T C -1.001 173.694 174.700 -0.008 0.000 1.135 184 T CA -0.732 61.362 62.100 -0.010 0.000 1.053 184 T CB 1.817 70.663 68.868 -0.035 0.000 1.133 184 T HN 0.641 nan 8.240 nan 0.000 0.463 185 K N 1.911 122.315 120.400 0.006 0.000 2.307 185 K HA 0.636 4.956 4.320 -0.001 0.000 0.263 185 K C -0.850 175.763 176.600 0.022 0.000 0.973 185 K CA -0.880 55.406 56.287 -0.003 0.000 0.846 185 K CB 2.078 34.576 32.500 -0.004 0.000 1.100 185 K HN 0.278 nan 8.250 nan 0.000 0.438 186 V N 5.388 125.310 119.914 0.013 0.000 2.320 186 V HA 0.239 4.358 4.120 -0.001 0.000 0.265 186 V C -0.002 176.087 176.094 -0.009 0.000 1.048 186 V CA -0.603 61.724 62.300 0.045 0.000 0.865 186 V CB 0.116 31.974 31.823 0.058 0.000 1.043 186 V HN 0.668 nan 8.190 nan 0.000 0.474 187 I N 6.398 126.964 120.570 -0.005 0.000 2.291 187 I HA 0.282 4.451 4.170 -0.001 0.000 0.292 187 I C -0.118 175.886 176.117 -0.188 0.000 1.064 187 I CA -0.110 61.117 61.300 -0.121 0.000 1.269 187 I CB 0.701 38.620 38.000 -0.134 0.000 1.418 187 I HN 0.386 nan 8.210 nan 0.000 0.485 188 L N 6.867 127.962 121.223 -0.213 0.000 2.260 188 L HA 0.289 4.628 4.340 -0.001 0.000 0.289 188 L C -0.298 176.406 176.870 -0.277 0.000 1.057 188 L CA -0.628 54.081 54.840 -0.218 0.000 0.811 188 L CB -0.092 41.842 42.059 -0.207 0.000 1.184 188 L HN 0.529 nan 8.230 nan 0.000 0.429 189 H N 3.901 122.932 119.070 -0.065 0.000 3.008 189 H HA 0.308 4.864 4.556 -0.000 0.000 0.268 189 H C -0.039 175.254 175.328 -0.058 0.000 1.323 189 H CA -0.406 55.620 56.048 -0.037 0.000 1.401 189 H CB 0.089 29.848 29.762 -0.006 0.000 1.556 189 H HN 0.433 nan 8.280 nan 0.000 0.502 190 L N 2.223 123.449 121.223 0.005 0.000 2.499 190 L HA -0.004 4.336 4.340 -0.001 0.000 0.281 190 L C 0.721 177.600 176.870 0.015 0.000 1.234 190 L CA 0.212 55.037 54.840 -0.025 0.000 0.839 190 L CB 0.342 42.391 42.059 -0.017 0.000 1.104 190 L HN 0.518 nan 8.230 nan 0.000 0.500 191 K N 1.217 121.618 120.400 0.002 0.000 2.202 191 K HA 0.051 4.371 4.320 -0.001 0.000 0.264 191 K C 0.929 177.544 176.600 0.026 0.000 1.010 191 K CA -0.323 55.977 56.287 0.022 0.000 0.940 191 K CB 0.674 33.188 32.500 0.022 0.000 0.983 191 K HN 0.534 nan 8.250 nan 0.000 0.475 192 E N 0.926 121.143 120.200 0.028 0.000 2.265 192 E HA -0.214 4.135 4.350 -0.001 0.000 0.196 192 E C 0.470 177.082 176.600 0.020 0.000 0.996 192 E CA 1.420 57.835 56.400 0.024 0.000 0.832 192 E CB -0.139 29.574 29.700 0.023 0.000 0.756 192 E HN 0.561 nan 8.360 nan 0.000 0.491 193 D N 0.107 120.521 120.400 0.023 0.000 2.328 193 D HA -0.053 4.587 4.640 -0.001 0.000 0.221 193 D C 0.830 177.141 176.300 0.020 0.000 1.072 193 D CA 0.100 54.112 54.000 0.019 0.000 0.850 193 D CB 0.079 40.895 40.800 0.026 0.000 0.922 193 D HN 0.046 nan 8.370 nan 0.000 0.516 194 Q N 0.335 120.156 119.800 0.034 0.000 2.175 194 Q HA 0.084 4.424 4.340 -0.001 0.000 0.225 194 Q C 1.239 177.284 176.000 0.075 0.000 0.837 194 Q CA 0.219 56.073 55.803 0.085 0.000 1.032 194 Q CB 0.459 29.262 28.738 0.108 0.000 1.137 194 Q HN 0.467 nan 8.270 nan 0.000 0.483 195 T N -2.326 112.232 114.554 0.007 0.000 3.163 195 T HA -0.105 4.245 4.350 -0.001 0.000 0.260 195 T C 1.386 176.049 174.700 -0.063 0.000 1.156 195 T CA 0.834 62.933 62.100 -0.003 0.000 1.072 195 T CB 0.012 68.879 68.868 -0.002 0.000 0.937 195 T HN 0.481 nan 8.240 nan 0.000 0.528 196 E N 0.163 120.251 120.200 -0.188 0.000 2.265 196 E HA -0.206 4.144 4.350 -0.001 0.000 0.196 196 E C 0.788 177.207 176.600 -0.302 0.000 0.996 196 E CA 0.907 57.128 56.400 -0.298 0.000 0.832 196 E CB -0.650 28.772 29.700 -0.463 0.000 0.756 196 E HN 0.677 nan 8.360 nan 0.000 0.491 197 Y N 0.653 120.980 120.300 0.045 0.000 2.502 197 Y HA 0.211 4.760 4.550 -0.001 0.000 0.295 197 Y C 1.563 177.505 175.900 0.069 0.000 1.193 197 Y CA 0.258 58.414 58.100 0.093 0.000 1.295 197 Y CB 0.163 38.718 38.460 0.157 0.000 1.059 197 Y HN 0.032 nan 8.280 nan 0.000 0.514 198 L N -0.840 120.451 121.223 0.113 0.000 2.590 198 L HA 0.135 4.474 4.340 -0.001 0.000 0.227 198 L C 0.460 177.360 176.870 0.049 0.000 1.099 198 L CA 0.123 55.009 54.840 0.076 0.000 0.872 198 L CB 0.193 42.280 42.059 0.046 0.000 1.088 198 L HN -0.030 nan 8.230 nan 0.000 0.479 199 E N 1.626 121.843 120.200 0.028 0.000 2.223 199 E HA -0.045 4.305 4.350 -0.001 0.000 0.282 199 E C 0.682 177.299 176.600 0.027 0.000 1.046 199 E CA -0.045 56.364 56.400 0.014 0.000 0.857 199 E CB 1.465 31.155 29.700 -0.015 0.000 1.055 199 E HN 0.180 nan 8.360 nan 0.000 0.409 200 E N 5.484 125.701 120.200 0.028 0.000 2.108 200 E HA -0.318 4.031 4.350 -0.001 0.000 0.203 200 E C 1.477 178.091 176.600 0.023 0.000 1.022 200 E CA 1.963 58.381 56.400 0.030 0.000 0.823 200 E CB 0.044 29.760 29.700 0.025 0.000 0.744 200 E HN 0.526 nan 8.360 nan 0.000 0.456 201 R N -0.177 120.330 120.500 0.012 0.000 2.148 201 R HA -0.029 4.311 4.340 -0.001 0.000 0.223 201 R C 2.428 178.734 176.300 0.009 0.000 1.088 201 R CA 1.097 57.200 56.100 0.006 0.000 0.985 201 R CB -0.376 29.922 30.300 -0.003 0.000 0.880 201 R HN -0.018 nan 8.270 nan 0.000 0.451 202 R N 1.719 122.226 120.500 0.011 0.000 2.075 202 R HA 0.078 4.418 4.340 -0.001 0.000 0.232 202 R C 1.988 178.330 176.300 0.070 0.000 1.126 202 R CA 1.439 57.553 56.100 0.023 0.000 0.963 202 R CB -0.440 29.850 30.300 -0.017 0.000 0.858 202 R HN 0.338 nan 8.270 nan 0.000 0.435 203 I N 0.535 121.151 120.570 0.076 0.000 2.315 203 I HA -0.226 3.944 4.170 -0.001 0.000 0.248 203 I C 1.879 178.017 176.117 0.035 0.000 1.117 203 I CA 1.291 62.638 61.300 0.078 0.000 1.404 203 I CB -0.201 37.843 38.000 0.074 0.000 1.071 203 I HN 0.121 nan 8.210 nan 0.000 0.419 204 K N 0.499 120.912 120.400 0.022 0.000 2.211 204 K HA -0.205 4.114 4.320 -0.001 0.000 0.203 204 K C 1.989 178.584 176.600 -0.010 0.000 1.050 204 K CA 1.129 57.417 56.287 0.002 0.000 0.945 204 K CB -0.151 32.348 32.500 -0.001 0.000 0.732 204 K HN 0.404 nan 8.250 nan 0.000 0.451 205 E N 1.361 121.563 120.200 0.003 0.000 2.112 205 E HA -0.110 4.239 4.350 -0.001 0.000 0.190 205 E C 1.964 178.556 176.600 -0.013 0.000 0.979 205 E CA 0.589 56.983 56.400 -0.010 0.000 0.814 205 E CB 0.106 29.807 29.700 0.002 0.000 0.762 205 E HN 0.241 nan 8.360 nan 0.000 0.460 206 I N 0.659 121.247 120.570 0.029 0.000 2.353 206 I HA -0.200 3.970 4.170 -0.001 0.000 0.248 206 I C 2.342 178.469 176.117 0.017 0.000 1.119 206 I CA 0.494 61.830 61.300 0.060 0.000 1.417 206 I CB 0.006 38.055 38.000 0.082 0.000 1.078 206 I HN 0.030 nan 8.210 nan 0.000 0.421 207 V N 0.879 120.782 119.914 -0.018 0.000 2.453 207 V HA -0.243 3.877 4.120 -0.001 0.000 0.247 207 V C 2.451 178.498 176.094 -0.077 0.000 1.048 207 V CA 1.648 63.924 62.300 -0.040 0.000 1.049 207 V CB -0.578 31.223 31.823 -0.036 0.000 0.672 207 V HN 0.382 nan 8.190 nan 0.000 0.457 208 K N 0.304 120.651 120.400 -0.088 0.000 2.217 208 K HA -0.168 4.151 4.320 -0.001 0.000 0.202 208 K C 2.214 178.702 176.600 -0.185 0.000 1.051 208 K CA 1.282 57.492 56.287 -0.129 0.000 0.952 208 K CB 0.007 32.449 32.500 -0.096 0.000 0.736 208 K HN 0.407 nan 8.250 nan 0.000 0.453 209 K N -0.882 119.400 120.400 -0.195 0.000 2.137 209 K HA -0.081 4.239 4.320 -0.001 0.000 0.202 209 K C 1.169 177.496 176.600 -0.455 0.000 1.052 209 K CA 1.022 57.106 56.287 -0.338 0.000 0.961 209 K CB 0.214 32.475 32.500 -0.399 0.000 0.741 209 K HN 0.241 nan 8.250 nan 0.000 0.452 210 H N -1.523 117.496 119.070 -0.087 0.000 3.170 210 H HA 0.277 4.833 4.556 0.000 0.000 0.264 210 H C 0.211 175.496 175.328 -0.073 0.000 1.113 210 H CA 0.137 56.145 56.048 -0.067 0.000 1.194 210 H CB 1.471 31.196 29.762 -0.063 0.000 1.553 210 H HN 0.034 nan 8.280 nan 0.000 0.538 211 S N 0.827 116.515 115.700 -0.020 0.000 3.031 211 S HA -0.015 4.454 4.470 -0.001 0.000 0.253 211 S C 1.670 176.207 174.600 -0.104 0.000 0.996 211 S CA -0.315 57.870 58.200 -0.025 0.000 1.098 211 S CB 0.777 63.967 63.200 -0.017 0.000 1.042 211 S HN 0.465 nan 8.310 nan 0.000 0.593 212 Q N 0.304 119.937 119.800 -0.279 0.000 2.437 212 Q HA 0.032 4.371 4.340 -0.001 0.000 0.210 212 Q C 0.272 176.047 176.000 -0.375 0.000 0.972 212 Q CA 1.358 56.916 55.803 -0.407 0.000 0.903 212 Q CB -0.407 27.965 28.738 -0.610 0.000 0.967 212 Q HN 0.496 nan 8.270 nan 0.000 0.486 213 F N 0.459 120.406 119.950 -0.006 0.000 2.682 213 F HA 0.343 4.869 4.527 -0.001 0.000 0.308 213 F C 0.510 176.300 175.800 -0.017 0.000 1.093 213 F CA -1.254 56.737 58.000 -0.015 0.000 1.244 213 F CB 0.412 39.403 39.000 -0.016 0.000 1.052 213 F HN -0.040 nan 8.300 nan 0.000 0.573 214 I N 0.765 121.416 120.570 0.134 0.000 2.815 214 I HA 0.001 4.171 4.170 -0.001 0.000 0.291 214 I C 1.468 177.614 176.117 0.049 0.000 1.209 214 I CA 0.368 61.733 61.300 0.107 0.000 1.431 214 I CB 0.124 38.190 38.000 0.108 0.000 1.351 214 I HN 0.213 nan 8.210 nan 0.000 0.585 215 G N 6.658 115.425 108.800 -0.055 0.000 3.882 215 G HA2 0.347 4.306 3.960 -0.001 0.000 0.283 215 G HA3 0.347 4.306 3.960 -0.001 0.000 0.283 215 G C -0.585 173.874 174.900 -0.736 0.000 1.283 215 G CA 0.040 44.944 45.100 -0.327 0.000 1.402 215 G HN 0.500 nan 8.290 nan 0.000 0.618 216 Y N -1.443 118.882 120.300 0.041 0.000 2.592 216 Y HA 0.366 4.915 4.550 -0.000 0.000 0.334 216 Y C -2.448 173.486 175.900 0.057 0.000 1.136 216 Y CA -2.307 55.823 58.100 0.050 0.000 1.042 216 Y CB 1.556 40.048 38.460 0.054 0.000 1.325 216 Y HN -0.022 nan 8.280 nan 0.000 0.457 217 P HA 0.270 nan 4.420 nan 0.000 0.267 217 P C -0.802 176.582 177.300 0.140 0.000 1.205 217 P CA 0.352 63.544 63.100 0.153 0.000 0.765 217 P CB 0.460 32.256 31.700 0.161 0.000 0.828 218 I N 2.396 123.017 120.570 0.086 0.000 2.378 218 I HA 0.273 4.443 4.170 -0.001 0.000 0.291 218 I C 0.062 176.207 176.117 0.047 0.000 0.992 218 I CA -0.332 61.004 61.300 0.059 0.000 1.154 218 I CB 1.696 39.720 38.000 0.040 0.000 1.315 218 I HN 0.159 nan 8.210 nan 0.000 0.448 219 T N 6.846 121.433 114.554 0.055 0.000 2.770 219 T HA 0.361 4.711 4.350 -0.001 0.000 0.283 219 T C -0.450 174.355 174.700 0.176 0.000 0.988 219 T CA -0.422 61.740 62.100 0.103 0.000 0.957 219 T CB 1.455 70.393 68.868 0.117 0.000 0.930 219 T HN 0.200 nan 8.240 nan 0.000 0.443 220 L N 5.147 126.455 121.223 0.141 0.000 2.283 220 L HA 0.497 4.836 4.340 -0.001 0.000 0.287 220 L C -0.869 176.159 176.870 0.264 0.000 1.073 220 L CA -0.574 54.360 54.840 0.156 0.000 0.822 220 L CB -0.711 41.396 42.059 0.080 0.000 1.186 220 L HN 0.421 nan 8.230 nan 0.000 0.436 221 F N 4.197 124.132 119.950 -0.026 0.000 2.403 221 F HA 0.384 4.910 4.527 -0.001 0.000 0.320 221 F C 0.575 176.368 175.800 -0.012 0.000 1.176 221 F CA -0.450 57.536 58.000 -0.022 0.000 1.206 221 F CB 0.838 39.825 39.000 -0.023 0.000 1.235 221 F HN 0.142 nan 8.300 nan 0.000 0.565 222 V N 1.179 121.181 119.914 0.146 0.000 2.630 222 V HA 0.300 4.420 4.120 -0.001 0.000 0.305 222 V C -0.150 175.994 176.094 0.083 0.000 1.046 222 V CA -1.110 61.238 62.300 0.079 0.000 0.934 222 V CB 1.708 33.544 31.823 0.022 0.000 1.003 222 V HN 0.606 nan 8.190 nan 0.000 0.451 223 E N 2.349 122.587 120.200 0.062 0.000 2.319 223 E HA 0.400 4.750 4.350 -0.001 0.000 0.268 223 E C -0.734 175.887 176.600 0.036 0.000 1.050 223 E CA -0.666 55.766 56.400 0.054 0.000 0.878 223 E CB 1.451 31.177 29.700 0.044 0.000 1.066 223 E HN 0.593 nan 8.360 nan 0.000 0.406 224 K N 0.000 120.421 120.400 0.034 0.000 2.780 224 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 224 K CA 0.000 56.301 56.287 0.023 0.000 0.838 224 K CB 0.000 32.514 32.500 0.023 0.000 1.064 224 K HN 0.000 nan 8.250 nan 0.000 0.543