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 3hz1_1_A 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 YPITLFVE 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 0.000 176.612 176.600 0.020 0.000 1.382 16 E CA 0.000 56.407 56.400 0.012 0.000 0.976 16 E CB 0.000 29.707 29.700 0.011 0.000 0.812 17 V N 3.731 123.642 119.914 -0.005 0.000 2.370 17 V HA 0.343 4.489 4.120 0.043 0.000 0.283 17 V C -0.148 175.908 176.094 -0.062 0.000 1.023 17 V CA -0.576 61.719 62.300 -0.008 0.000 0.857 17 V CB 1.360 33.170 31.823 -0.021 0.000 0.985 17 V HN 0.580 nan 8.190 nan 0.000 0.443 18 E N 2.489 122.655 120.200 -0.056 0.000 2.249 18 E HA 0.471 4.847 4.350 0.043 0.000 0.280 18 E C -0.515 175.852 176.600 -0.389 0.000 1.016 18 E CA -0.372 55.883 56.400 -0.242 0.000 0.830 18 E CB 1.461 31.031 29.700 -0.217 0.000 1.081 18 E HN 0.646 nan 8.360 nan 0.000 0.395 19 T N 3.293 117.495 114.554 -0.586 0.000 2.794 19 T HA 0.474 4.850 4.350 0.043 0.000 0.280 19 T C -0.825 173.348 174.700 -0.878 0.000 0.987 19 T CA -0.493 61.273 62.100 -0.556 0.000 0.993 19 T CB 0.267 68.932 68.868 -0.339 0.000 0.939 19 T HN 0.208 nan 8.240 nan 0.000 0.449 20 F N 1.098 120.617 119.950 -0.719 0.000 2.546 20 F HA 0.678 5.231 4.527 0.043 0.000 0.320 20 F C 0.405 175.751 175.800 -0.757 0.000 1.076 20 F CA -1.330 56.179 58.000 -0.818 0.000 0.928 20 F CB 1.414 39.621 39.000 -1.321 0.000 1.189 20 F HN 0.589 nan 8.300 nan 0.000 0.465 21 A N 2.373 125.062 122.820 -0.218 0.000 2.320 21 A HA 0.567 4.912 4.320 0.043 0.000 0.287 21 A C -0.791 176.831 177.584 0.063 0.000 1.181 21 A CA -0.353 51.633 52.037 -0.084 0.000 0.831 21 A CB -0.208 18.791 19.000 -0.002 0.000 1.102 21 A HN 0.529 nan 8.150 nan 0.000 0.513 22 F N 0.985 121.079 119.950 0.240 0.000 2.553 22 F HA 0.113 4.667 4.527 0.044 0.000 0.356 22 F C 1.406 177.303 175.800 0.161 0.000 1.142 22 F CA 0.778 58.963 58.000 0.309 0.000 1.322 22 F CB 0.514 39.652 39.000 0.229 0.000 1.126 22 F HN 0.638 nan 8.300 nan 0.000 0.599 23 Q N 1.384 121.400 119.800 0.361 0.000 2.333 23 Q HA 0.118 4.483 4.340 0.043 0.000 0.299 23 Q C 1.221 177.306 176.000 0.141 0.000 1.067 23 Q CA 0.405 56.326 55.803 0.198 0.000 0.943 23 Q CB 0.733 29.566 28.738 0.158 0.000 1.233 23 Q HN 0.820 nan 8.270 nan 0.000 0.401 24 A N 3.256 126.128 122.820 0.087 0.000 1.958 24 A HA -0.315 4.031 4.320 0.043 0.000 0.221 24 A C 1.614 179.201 177.584 0.005 0.000 1.178 24 A CA 2.199 54.264 52.037 0.046 0.000 0.642 24 A CB -0.374 18.643 19.000 0.029 0.000 0.816 24 A HN 0.859 nan 8.150 nan 0.000 0.453 25 E N -0.359 119.841 120.200 -0.001 0.000 2.072 25 E HA -0.097 4.279 4.350 0.043 0.000 0.191 25 E C 1.738 178.277 176.600 -0.102 0.000 0.985 25 E CA 1.249 57.627 56.400 -0.038 0.000 0.801 25 E CB -0.352 29.338 29.700 -0.017 0.000 0.750 25 E HN 0.697 nan 8.360 nan 0.000 0.452 26 I N 0.873 121.370 120.570 -0.122 0.000 2.202 26 I HA -0.232 3.964 4.170 0.043 0.000 0.242 26 I C 2.277 178.134 176.117 -0.434 0.000 1.091 26 I CA 1.179 62.279 61.300 -0.333 0.000 1.368 26 I CB -0.448 37.360 38.000 -0.321 0.000 1.058 26 I HN 0.076 nan 8.210 nan 0.000 0.410 27 A N -0.083 122.591 122.820 -0.242 0.000 1.917 27 A HA -0.313 4.033 4.320 0.043 0.000 0.219 27 A C 2.297 179.775 177.584 -0.177 0.000 1.182 27 A CA 1.917 53.842 52.037 -0.186 0.000 0.633 27 A CB -0.745 18.260 19.000 0.008 0.000 0.819 27 A HN 0.503 nan 8.150 nan 0.000 0.448 28 Q N -1.363 118.357 119.800 -0.134 0.000 2.030 28 Q HA -0.211 4.155 4.340 0.043 0.000 0.204 28 Q C 2.167 178.078 176.000 -0.149 0.000 0.986 28 Q CA 1.653 57.386 55.803 -0.117 0.000 0.843 28 Q CB -0.371 28.311 28.738 -0.094 0.000 0.904 28 Q HN 0.596 nan 8.270 nan 0.000 0.420 29 L N 0.507 121.616 121.223 -0.190 0.000 2.012 29 L HA -0.207 4.159 4.340 0.043 0.000 0.210 29 L C 2.171 178.916 176.870 -0.207 0.000 1.073 29 L CA 1.781 56.513 54.840 -0.180 0.000 0.748 29 L CB -0.433 41.505 42.059 -0.201 0.000 0.891 29 L HN 0.264 nan 8.230 nan 0.000 0.431 30 M N -1.412 117.978 119.600 -0.349 0.000 2.080 30 M HA -0.224 4.281 4.480 0.043 0.000 0.260 30 M C 2.235 178.411 176.300 -0.206 0.000 1.068 30 M CA 2.050 57.136 55.300 -0.358 0.000 1.109 30 M CB -0.639 31.616 32.600 -0.576 0.000 1.342 30 M HN 0.247 nan 8.290 nan 0.000 0.405 31 S N 1.151 116.752 115.700 -0.165 0.000 2.368 31 S HA -0.135 4.360 4.470 0.043 0.000 0.225 31 S C 1.854 176.418 174.600 -0.060 0.000 1.030 31 S CA 1.240 59.385 58.200 -0.092 0.000 0.999 31 S CB -0.544 62.613 63.200 -0.073 0.000 0.844 31 S HN 0.411 nan 8.310 nan 0.000 0.459 32 L N 1.548 122.727 121.223 -0.073 0.000 1.990 32 L HA -0.149 4.217 4.340 0.043 0.000 0.213 32 L C 2.123 178.978 176.870 -0.025 0.000 1.072 32 L CA 1.602 56.407 54.840 -0.058 0.000 0.755 32 L CB -0.354 41.649 42.059 -0.094 0.000 0.889 32 L HN 0.286 nan 8.230 nan 0.000 0.432 33 I N -0.352 120.211 120.570 -0.011 0.000 2.208 33 I HA -0.368 3.827 4.170 0.043 0.000 0.245 33 I C 2.397 178.548 176.117 0.057 0.000 1.097 33 I CA 1.695 63.017 61.300 0.037 0.000 1.363 33 I CB -0.307 37.737 38.000 0.074 0.000 1.051 33 I HN 0.316 nan 8.210 nan 0.000 0.413 34 I N 0.556 121.151 120.570 0.043 0.000 2.315 34 I HA -0.282 3.913 4.170 0.043 0.000 0.248 34 I C 1.831 177.983 176.117 0.059 0.000 1.117 34 I CA 1.813 63.149 61.300 0.060 0.000 1.404 34 I CB -0.399 37.624 38.000 0.039 0.000 1.071 34 I HN 0.341 nan 8.210 nan 0.000 0.419 35 N N -0.891 117.835 118.700 0.042 0.000 2.432 35 N HA 0.010 4.776 4.740 0.043 0.000 0.174 35 N C 0.287 175.848 175.510 0.085 0.000 1.037 35 N CA 0.141 53.223 53.050 0.054 0.000 0.892 35 N CB 0.312 38.816 38.487 0.028 0.000 1.049 35 N HN 0.140 nan 8.380 nan 0.000 0.442 36 T N 1.105 115.704 114.554 0.075 0.000 2.916 36 T HA 0.016 4.392 4.350 0.043 0.000 0.303 36 T C -0.374 174.436 174.700 0.184 0.000 1.025 36 T CA -0.169 61.996 62.100 0.108 0.000 1.142 36 T CB 0.496 69.392 68.868 0.047 0.000 0.947 36 T HN 0.019 nan 8.240 nan 0.000 0.544 37 F N 4.659 124.664 119.950 0.091 0.000 2.471 37 F HA 0.408 4.961 4.527 0.045 0.000 0.365 37 F C -0.608 175.311 175.800 0.199 0.000 1.095 37 F CA -0.939 57.128 58.000 0.111 0.000 1.174 37 F CB -0.029 39.013 39.000 0.071 0.000 1.105 37 F HN 0.558 nan 8.300 nan 0.000 0.535 38 Y N 4.758 124.673 120.300 -0.642 0.000 2.278 38 Y HA 0.217 4.788 4.550 0.035 0.000 0.328 38 Y C 0.057 175.713 175.900 -0.407 0.000 1.166 38 Y CA -0.622 57.242 58.100 -0.393 0.000 1.211 38 Y CB 1.021 39.400 38.460 -0.134 0.000 1.167 38 Y HN 0.501 nan 8.280 nan 0.000 0.434 39 S N 2.898 118.080 115.700 -0.862 0.000 2.436 39 S HA -0.112 4.384 4.470 0.043 0.000 0.228 39 S C 0.954 175.270 174.600 -0.474 0.000 1.014 39 S CA 0.903 58.757 58.200 -0.577 0.000 0.950 39 S CB -0.168 62.799 63.200 -0.388 0.000 0.784 39 S HN 0.651 nan 8.310 nan 0.000 0.504 40 N N 1.913 120.121 118.700 -0.820 0.000 3.111 40 N HA 0.108 4.873 4.740 0.043 0.000 0.302 40 N C 0.709 176.133 175.510 -0.144 0.000 1.317 40 N CA 0.036 52.819 53.050 -0.445 0.000 1.151 40 N CB -0.187 38.062 38.487 -0.396 0.000 1.456 40 N HN 0.226 nan 8.380 nan 0.000 0.547 41 K N -0.064 120.325 120.400 -0.019 0.000 2.283 41 K HA -0.151 4.195 4.320 0.043 0.000 0.202 41 K C 1.389 178.106 176.600 0.194 0.000 1.048 41 K CA 1.058 57.429 56.287 0.140 0.000 0.948 41 K CB 0.130 32.706 32.500 0.127 0.000 0.742 41 K HN 0.605 nan 8.250 nan 0.000 0.458 42 E N 1.445 121.746 120.200 0.168 0.000 2.331 42 E HA -0.213 4.163 4.350 0.043 0.000 0.199 42 E C 1.672 178.166 176.600 -0.177 0.000 1.008 42 E CA 1.192 57.635 56.400 0.072 0.000 0.843 42 E CB -0.680 29.149 29.700 0.216 0.000 0.761 42 E HN 0.472 nan 8.360 nan 0.000 0.507 43 I N -0.177 120.333 120.570 -0.100 0.000 2.756 43 I HA -0.103 4.093 4.170 0.043 0.000 0.262 43 I C 2.264 178.230 176.117 -0.251 0.000 1.225 43 I CA 0.613 61.765 61.300 -0.247 0.000 1.472 43 I CB -0.961 36.954 38.000 -0.141 0.000 1.094 43 I HN 0.143 nan 8.210 nan 0.000 0.454 44 F N 1.036 120.891 119.950 -0.158 0.000 2.154 44 F HA -0.200 4.355 4.527 0.046 0.000 0.301 44 F C 1.933 177.634 175.800 -0.164 0.000 1.087 44 F CA 1.576 59.472 58.000 -0.174 0.000 1.274 44 F CB -1.153 37.710 39.000 -0.228 0.000 1.009 44 F HN 0.184 nan 8.300 nan 0.000 0.485 45 L N 0.995 121.286 121.223 -1.554 0.000 2.109 45 L HA -0.012 4.354 4.340 0.043 0.000 0.207 45 L C 2.803 179.413 176.870 -0.433 0.000 1.086 45 L CA 1.638 55.836 54.840 -1.069 0.000 0.760 45 L CB -0.916 40.491 42.059 -1.086 0.000 0.910 45 L HN 0.291 nan 8.230 nan 0.000 0.437 46 R N -0.725 119.561 120.500 -0.357 0.000 2.096 46 R HA -0.163 4.203 4.340 0.043 0.000 0.235 46 R C 1.939 178.150 176.300 -0.149 0.000 1.127 46 R CA 1.478 57.463 56.100 -0.192 0.000 0.968 46 R CB -0.066 30.101 30.300 -0.222 0.000 0.861 46 R HN 0.372 nan 8.270 nan 0.000 0.440 47 E N 0.720 120.821 120.200 -0.165 0.000 2.072 47 E HA -0.135 4.241 4.350 0.043 0.000 0.190 47 E C 2.121 178.681 176.600 -0.066 0.000 0.982 47 E CA 0.925 57.266 56.400 -0.098 0.000 0.803 47 E CB -0.174 29.478 29.700 -0.081 0.000 0.755 47 E HN 0.411 nan 8.360 nan 0.000 0.453 48 L N 0.346 121.527 121.223 -0.070 0.000 2.072 48 L HA -0.063 4.303 4.340 0.043 0.000 0.205 48 L C 2.553 179.400 176.870 -0.039 0.000 1.079 48 L CA 0.713 55.538 54.840 -0.025 0.000 0.752 48 L CB -0.385 41.680 42.059 0.009 0.000 0.906 48 L HN 0.066 nan 8.230 nan 0.000 0.436 49 I N -0.513 120.021 120.570 -0.061 0.000 2.208 49 I HA -0.325 3.871 4.170 0.043 0.000 0.245 49 I C 2.882 178.989 176.117 -0.017 0.000 1.097 49 I CA 1.596 62.875 61.300 -0.035 0.000 1.363 49 I CB -0.280 37.699 38.000 -0.036 0.000 1.051 49 I HN 0.272 nan 8.210 nan 0.000 0.413 50 S N 1.126 116.811 115.700 -0.025 0.000 2.382 50 S HA -0.184 4.312 4.470 0.043 0.000 0.228 50 S C 1.849 176.436 174.600 -0.022 0.000 1.027 50 S CA 1.610 59.803 58.200 -0.011 0.000 0.991 50 S CB -0.301 62.886 63.200 -0.021 0.000 0.823 50 S HN 0.388 nan 8.310 nan 0.000 0.469 51 N N 1.531 120.210 118.700 -0.036 0.000 2.069 51 N HA -0.035 4.731 4.740 0.043 0.000 0.191 51 N C 1.972 177.442 175.510 -0.067 0.000 1.031 51 N CA 1.615 54.635 53.050 -0.051 0.000 0.852 51 N CB -0.934 37.526 38.487 -0.046 0.000 1.018 51 N HN 0.393 nan 8.380 nan 0.000 0.423 52 S N -0.060 115.601 115.700 -0.065 0.000 2.368 52 S HA -0.114 4.382 4.470 0.043 0.000 0.225 52 S C 2.085 176.610 174.600 -0.126 0.000 1.030 52 S CA 1.152 59.294 58.200 -0.097 0.000 0.999 52 S CB -0.407 62.745 63.200 -0.080 0.000 0.844 52 S HN 0.412 nan 8.310 nan 0.000 0.459 53 S N 1.372 117.041 115.700 -0.052 0.000 2.370 53 S HA -0.176 4.319 4.470 0.043 0.000 0.226 53 S C 1.442 176.052 174.600 0.018 0.000 1.033 53 S CA 1.567 59.780 58.200 0.022 0.000 1.011 53 S CB -0.550 62.736 63.200 0.144 0.000 0.852 53 S HN 0.407 nan 8.310 nan 0.000 0.457 54 D N 1.321 121.717 120.400 -0.007 0.000 2.144 54 D HA 0.042 4.708 4.640 0.043 0.000 0.200 54 D C 2.197 178.468 176.300 -0.049 0.000 0.978 54 D CA 1.240 55.231 54.000 -0.014 0.000 0.833 54 D CB -0.672 40.107 40.800 -0.034 0.000 0.961 54 D HN 0.496 nan 8.370 nan 0.000 0.470 55 A N 0.447 123.212 122.820 -0.091 0.000 1.933 55 A HA -0.093 4.252 4.320 0.043 0.000 0.218 55 A C 2.322 179.820 177.584 -0.145 0.000 1.175 55 A CA 0.820 52.791 52.037 -0.110 0.000 0.628 55 A CB -0.650 18.275 19.000 -0.126 0.000 0.814 55 A HN 0.197 nan 8.150 nan 0.000 0.444 56 L N -0.651 120.427 121.223 -0.242 0.000 2.072 56 L HA -0.149 4.216 4.340 0.043 0.000 0.205 56 L C 2.077 178.871 176.870 -0.127 0.000 1.079 56 L CA 1.202 55.813 54.840 -0.381 0.000 0.752 56 L CB -0.604 40.822 42.059 -1.054 0.000 0.906 56 L HN 0.258 nan 8.230 nan 0.000 0.436 57 D N 0.278 120.701 120.400 0.038 0.000 2.116 57 D HA -0.241 4.425 4.640 0.043 0.000 0.193 57 D C 2.085 178.451 176.300 0.110 0.000 0.998 57 D CA 1.354 55.452 54.000 0.163 0.000 0.836 57 D CB -0.046 40.830 40.800 0.127 0.000 0.951 57 D HN 0.219 nan 8.370 nan 0.000 0.449 58 K N 0.009 120.436 120.400 0.046 0.000 2.026 58 K HA -0.131 4.215 4.320 0.043 0.000 0.208 58 K C 2.156 178.805 176.600 0.081 0.000 1.048 58 K CA 0.665 56.991 56.287 0.064 0.000 0.929 58 K CB -0.212 32.297 32.500 0.015 0.000 0.713 58 K HN -0.010 nan 8.250 nan 0.000 0.439 59 I N 1.571 122.144 120.570 0.006 0.000 2.286 59 I HA -0.229 3.967 4.170 0.043 0.000 0.248 59 I C 2.383 178.509 176.117 0.014 0.000 1.115 59 I CA 1.277 62.564 61.300 -0.022 0.000 1.392 59 I CB -0.287 37.658 38.000 -0.091 0.000 1.065 59 I HN 0.160 nan 8.210 nan 0.000 0.418 60 R N -0.650 119.881 120.500 0.052 0.000 2.073 60 R HA -0.265 4.101 4.340 0.043 0.000 0.234 60 R C 2.479 178.827 176.300 0.080 0.000 1.134 60 R CA 2.117 58.264 56.100 0.078 0.000 0.952 60 R CB -0.881 29.507 30.300 0.147 0.000 0.850 60 R HN 0.468 nan 8.270 nan 0.000 0.433 61 Y N 1.778 122.089 120.300 0.017 0.000 2.081 61 Y HA -0.247 4.329 4.550 0.044 0.000 0.280 61 Y C 2.048 177.949 175.900 0.001 0.000 1.163 61 Y CA 2.285 60.392 58.100 0.010 0.000 1.135 61 Y CB -0.292 38.174 38.460 0.009 0.000 0.970 61 Y HN 0.197 nan 8.280 nan 0.000 0.498 62 E N -0.497 119.682 120.200 -0.034 0.000 2.118 62 E HA -0.229 4.147 4.350 0.043 0.000 0.195 62 E C 2.341 178.862 176.600 -0.132 0.000 0.992 62 E CA 1.446 57.788 56.400 -0.096 0.000 0.804 62 E CB -0.301 29.410 29.700 0.018 0.000 0.741 62 E HN 0.586 nan 8.360 nan 0.000 0.458 63 S N 0.601 116.245 115.700 -0.093 0.000 2.440 63 S HA -0.132 4.364 4.470 0.043 0.000 0.238 63 S C 1.922 176.459 174.600 -0.104 0.000 1.010 63 S CA 0.721 58.873 58.200 -0.080 0.000 0.972 63 S CB -0.327 62.845 63.200 -0.047 0.000 0.774 63 S HN 0.212 nan 8.310 nan 0.000 0.501 64 L N 1.354 122.477 121.223 -0.167 0.000 2.179 64 L HA 0.020 4.385 4.340 0.043 0.000 0.208 64 L C 2.798 179.578 176.870 -0.151 0.000 1.096 64 L CA 1.445 56.191 54.840 -0.156 0.000 0.779 64 L CB -0.825 41.111 42.059 -0.205 0.000 0.922 64 L HN 0.582 nan 8.230 nan 0.000 0.443 65 T N -5.331 109.110 114.554 -0.187 0.000 3.040 65 T HA 0.048 4.424 4.350 0.043 0.000 0.250 65 T C 0.311 174.961 174.700 -0.083 0.000 1.058 65 T CA -0.130 61.892 62.100 -0.130 0.000 0.988 65 T CB 0.201 68.983 68.868 -0.143 0.000 0.993 65 T HN 0.036 nan 8.240 nan 0.000 0.519 66 D N 1.126 121.478 120.400 -0.080 0.000 2.328 66 D HA 0.338 5.004 4.640 0.043 0.000 0.243 66 D C -2.533 173.738 176.300 -0.048 0.000 1.324 66 D CA -2.134 51.835 54.000 -0.051 0.000 0.966 66 D CB 1.874 42.651 40.800 -0.039 0.000 1.324 66 D HN -0.144 nan 8.370 nan 0.000 0.549 67 P HA -0.112 nan 4.420 nan 0.000 0.221 67 P C 1.302 178.585 177.300 -0.028 0.000 1.145 67 P CA 0.914 63.993 63.100 -0.034 0.000 0.795 67 P CB 0.243 31.927 31.700 -0.028 0.000 0.775 68 S N -0.976 114.709 115.700 -0.025 0.000 2.515 68 S HA -0.038 4.458 4.470 0.043 0.000 0.231 68 S C 1.679 176.264 174.600 -0.026 0.000 0.987 68 S CA 0.547 58.735 58.200 -0.021 0.000 0.936 68 S CB -0.757 62.434 63.200 -0.015 0.000 0.766 68 S HN 0.135 nan 8.310 nan 0.000 0.528 69 K N 0.655 121.035 120.400 -0.034 0.000 2.283 69 K HA 0.155 4.500 4.320 0.043 0.000 0.202 69 K C 1.209 177.777 176.600 -0.052 0.000 1.048 69 K CA 0.772 57.032 56.287 -0.046 0.000 0.948 69 K CB -0.240 32.228 32.500 -0.053 0.000 0.742 69 K HN 0.451 nan 8.250 nan 0.000 0.458 70 L N 0.658 121.857 121.223 -0.040 0.000 2.628 70 L HA 0.008 4.374 4.340 0.043 0.000 0.229 70 L C 0.682 177.536 176.870 -0.027 0.000 1.137 70 L CA -0.024 54.794 54.840 -0.036 0.000 0.909 70 L CB 0.090 42.133 42.059 -0.026 0.000 1.137 70 L HN 0.016 nan 8.230 nan 0.000 0.470 71 D N -0.011 120.374 120.400 -0.025 0.000 2.264 71 D HA -0.112 4.553 4.640 0.043 0.000 0.208 71 D C 1.991 178.280 176.300 -0.018 0.000 0.966 71 D CA 1.110 55.100 54.000 -0.017 0.000 0.864 71 D CB 0.204 40.996 40.800 -0.014 0.000 0.933 71 D HN 0.259 nan 8.370 nan 0.000 0.499 72 S N -0.538 115.146 115.700 -0.028 0.000 2.754 72 S HA 0.410 4.906 4.470 0.043 0.000 0.223 72 S C 0.893 175.475 174.600 -0.031 0.000 0.951 72 S CA 0.093 58.276 58.200 -0.030 0.000 0.954 72 S CB 0.056 63.230 63.200 -0.042 0.000 0.780 72 S HN 0.261 nan 8.310 nan 0.000 0.509 73 G N 0.936 109.721 108.800 -0.024 0.000 2.653 73 G HA2 0.032 4.017 3.960 0.043 0.000 0.656 73 G HA3 0.032 4.017 3.960 0.043 0.000 0.656 73 G C -0.148 174.741 174.900 -0.019 0.000 1.419 73 G CA -0.769 44.321 45.100 -0.016 0.000 0.862 73 G HN 0.084 nan 8.290 nan 0.000 0.639 74 K N 0.208 120.609 120.400 0.002 0.000 2.284 74 K HA 0.093 4.439 4.320 0.043 0.000 0.198 74 K C 0.880 177.493 176.600 0.022 0.000 1.048 74 K CA 0.136 56.427 56.287 0.008 0.000 0.987 74 K CB 0.656 33.167 32.500 0.018 0.000 0.800 74 K HN 0.594 nan 8.250 nan 0.000 0.486 75 E N 1.713 121.939 120.200 0.044 0.000 2.316 75 E HA 0.127 4.502 4.350 0.043 0.000 0.275 75 E C -0.862 175.732 176.600 -0.009 0.000 1.029 75 E CA -0.061 56.400 56.400 0.101 0.000 0.871 75 E CB 0.561 30.417 29.700 0.259 0.000 1.022 75 E HN 0.084 nan 8.360 nan 0.000 0.418 76 L N 6.149 127.397 121.223 0.042 0.000 2.301 76 L HA 0.375 4.741 4.340 0.043 0.000 0.278 76 L C -0.543 176.371 176.870 0.074 0.000 1.022 76 L CA -0.610 54.201 54.840 -0.049 0.000 0.854 76 L CB 0.299 42.400 42.059 0.071 0.000 1.226 76 L HN 0.606 nan 8.230 nan 0.000 0.429 77 H N 2.000 121.053 119.070 -0.028 0.000 2.990 77 H HA 0.734 5.316 4.556 0.042 0.000 0.336 77 H C -1.383 173.931 175.328 -0.022 0.000 1.306 77 H CA -0.999 55.067 56.048 0.031 0.000 1.118 77 H CB 1.493 31.296 29.762 0.068 0.000 1.856 77 H HN 0.295 nan 8.280 nan 0.000 0.538 78 I N 1.870 122.592 120.570 0.253 0.000 2.499 78 I HA 0.315 4.511 4.170 0.043 0.000 0.288 78 I C -1.028 175.197 176.117 0.180 0.000 1.048 78 I CA -0.871 60.518 61.300 0.148 0.000 1.062 78 I CB 1.791 39.837 38.000 0.076 0.000 1.238 78 I HN 0.491 nan 8.210 nan 0.000 0.426 79 N N 7.168 125.944 118.700 0.126 0.000 2.372 79 N HA 0.597 5.363 4.740 0.043 0.000 0.291 79 N C -1.091 174.372 175.510 -0.078 0.000 1.024 79 N CA -0.464 52.603 53.050 0.029 0.000 0.873 79 N CB 2.554 40.967 38.487 -0.123 0.000 1.206 79 N HN 0.438 nan 8.380 nan 0.000 0.486 80 L N 2.970 124.167 121.223 -0.044 0.000 2.298 80 L HA 0.581 4.946 4.340 0.043 0.000 0.284 80 L C -0.271 176.539 176.870 -0.101 0.000 1.013 80 L CA -0.476 54.337 54.840 -0.046 0.000 0.824 80 L CB 0.990 43.068 42.059 0.031 0.000 1.221 80 L HN 0.343 nan 8.230 nan 0.000 0.418 81 I N 5.139 125.611 120.570 -0.163 0.000 2.437 81 I HA 0.344 4.540 4.170 0.043 0.000 0.279 81 I C -2.434 173.651 176.117 -0.054 0.000 1.028 81 I CA -1.805 59.385 61.300 -0.183 0.000 1.142 81 I CB 1.899 39.675 38.000 -0.372 0.000 1.266 81 I HN 0.305 nan 8.210 nan 0.000 0.461 82 P HA 0.276 nan 4.420 nan 0.000 0.290 82 P C -0.989 176.330 177.300 0.031 0.000 1.276 82 P CA -0.576 62.544 63.100 0.035 0.000 0.808 82 P CB 0.955 32.693 31.700 0.063 0.000 0.966 83 N N 2.401 121.113 118.700 0.019 0.000 2.558 83 N HA 0.125 4.891 4.740 0.043 0.000 0.285 83 N C 0.369 175.893 175.510 0.023 0.000 1.112 83 N CA -0.330 52.734 53.050 0.023 0.000 0.857 83 N CB 1.148 39.642 38.487 0.012 0.000 1.376 83 N HN 0.123 nan 8.380 nan 0.000 0.526 84 K N 1.697 122.114 120.400 0.029 0.000 2.103 84 K HA -0.093 4.253 4.320 0.043 0.000 0.204 84 K C 1.112 177.729 176.600 0.027 0.000 1.052 84 K CA 1.275 57.578 56.287 0.027 0.000 0.945 84 K CB 0.353 32.868 32.500 0.025 0.000 0.722 84 K HN 0.441 nan 8.250 nan 0.000 0.443 85 Q N 1.014 120.831 119.800 0.028 0.000 2.061 85 Q HA -0.168 4.198 4.340 0.043 0.000 0.204 85 Q C 1.359 177.380 176.000 0.035 0.000 0.984 85 Q CA 1.711 57.531 55.803 0.030 0.000 0.846 85 Q CB -0.074 28.682 28.738 0.029 0.000 0.902 85 Q HN 0.244 nan 8.270 nan 0.000 0.421 86 D N -0.974 119.447 120.400 0.036 0.000 2.333 86 D HA 0.041 4.707 4.640 0.043 0.000 0.208 86 D C -0.117 176.216 176.300 0.054 0.000 0.984 86 D CA 0.146 54.175 54.000 0.048 0.000 0.873 86 D CB 0.160 40.984 40.800 0.040 0.000 0.935 86 D HN 0.115 nan 8.370 nan 0.000 0.521 87 R N 0.718 121.240 120.500 0.036 0.000 3.336 87 R HA -0.156 4.209 4.340 0.043 0.000 0.260 87 R C -0.970 175.333 176.300 0.004 0.000 1.032 87 R CA 0.907 57.026 56.100 0.032 0.000 0.693 87 R CB -2.182 28.146 30.300 0.047 0.000 1.134 87 R HN 0.345 nan 8.270 nan 0.000 0.433 88 T N -1.929 112.607 114.554 -0.030 0.000 2.893 88 T HA 0.650 5.026 4.350 0.043 0.000 0.291 88 T C -0.526 174.138 174.700 -0.060 0.000 1.028 88 T CA -1.122 60.915 62.100 -0.104 0.000 0.995 88 T CB 2.304 71.058 68.868 -0.189 0.000 1.051 88 T HN 0.157 nan 8.240 nan 0.000 0.470 89 L N 1.903 123.086 121.223 -0.066 0.000 2.349 89 L HA 0.705 5.070 4.340 0.043 0.000 0.278 89 L C -0.627 176.216 176.870 -0.046 0.000 0.996 89 L CA -0.048 54.783 54.840 -0.016 0.000 0.825 89 L CB 1.943 44.039 42.059 0.061 0.000 1.243 89 L HN 0.948 nan 8.230 nan 0.000 0.412 90 T N 6.247 120.767 114.554 -0.056 0.000 2.779 90 T HA 0.609 4.984 4.350 0.043 0.000 0.280 90 T C -0.391 174.272 174.700 -0.061 0.000 0.987 90 T CA -0.063 61.995 62.100 -0.070 0.000 0.966 90 T CB 0.870 69.680 68.868 -0.098 0.000 0.933 90 T HN 0.346 nan 8.240 nan 0.000 0.442 91 I N 3.598 124.149 120.570 -0.033 0.000 2.312 91 I HA 0.349 4.545 4.170 0.043 0.000 0.290 91 I C -0.245 175.845 176.117 -0.044 0.000 1.008 91 I CA -0.468 60.813 61.300 -0.032 0.000 1.226 91 I CB 1.313 39.311 38.000 -0.004 0.000 1.371 91 I HN 0.307 nan 8.210 nan 0.000 0.468 92 V N 5.886 125.764 119.914 -0.060 0.000 2.435 92 V HA 0.527 4.673 4.120 0.043 0.000 0.290 92 V C -0.528 175.540 176.094 -0.044 0.000 1.030 92 V CA -0.562 61.705 62.300 -0.055 0.000 0.881 92 V CB 1.655 33.437 31.823 -0.068 0.000 0.983 92 V HN 0.876 nan 8.190 nan 0.000 0.445 93 D N 1.335 121.686 120.400 -0.082 0.000 2.547 93 D HA 0.479 5.145 4.640 0.043 0.000 0.231 93 D C 0.172 176.351 176.300 -0.202 0.000 1.099 93 D CA -0.496 53.417 54.000 -0.145 0.000 0.901 93 D CB 1.929 42.635 40.800 -0.157 0.000 1.478 93 D HN 0.483 nan 8.370 nan 0.000 0.471 94 T N -1.276 113.083 114.554 -0.326 0.000 3.260 94 T HA 0.496 4.872 4.350 0.043 0.000 0.254 94 T C 0.927 175.477 174.700 -0.251 0.000 0.951 94 T CA -0.535 61.387 62.100 -0.297 0.000 0.918 94 T CB -0.301 68.326 68.868 -0.403 0.000 1.098 94 T HN 0.525 nan 8.240 nan 0.000 0.563 95 G N 1.079 109.742 108.800 -0.230 0.000 2.485 95 G HA2 0.425 4.411 3.960 0.043 0.000 0.260 95 G HA3 0.425 4.411 3.960 0.043 0.000 0.260 95 G C 0.783 175.582 174.900 -0.168 0.000 1.459 95 G CA -0.672 44.302 45.100 -0.209 0.000 1.060 95 G HN 0.410 nan 8.290 nan 0.000 0.546 96 I N -0.122 120.360 120.570 -0.147 0.000 2.830 96 I HA 0.223 4.419 4.170 0.043 0.000 0.263 96 I C 1.329 177.336 176.117 -0.183 0.000 1.230 96 I CA 1.672 62.866 61.300 -0.176 0.000 1.480 96 I CB -0.551 37.380 38.000 -0.115 0.000 1.095 96 I HN 1.003 nan 8.210 nan 0.000 0.455 97 G N 0.703 109.454 108.800 -0.082 0.000 2.829 97 G HA2 -0.249 3.737 3.960 0.043 0.000 0.628 97 G HA3 -0.249 3.737 3.960 0.043 0.000 0.628 97 G C -0.493 174.480 174.900 0.120 0.000 1.412 97 G CA -0.206 44.893 45.100 -0.001 0.000 0.864 97 G HN 0.229 nan 8.290 nan 0.000 0.544 98 M N 1.071 120.726 119.600 0.091 0.000 2.393 98 M HA 0.509 5.015 4.480 0.043 0.000 0.316 98 M C 0.859 177.175 176.300 0.027 0.000 1.087 98 M CA -0.417 54.897 55.300 0.022 0.000 0.937 98 M CB 2.480 35.009 32.600 -0.118 0.000 1.668 98 M HN 1.041 nan 8.290 nan 0.000 0.438 99 T N -1.602 112.879 114.554 -0.123 0.000 2.816 99 T HA 0.301 4.677 4.350 0.043 0.000 0.282 99 T C 0.945 175.504 174.700 -0.235 0.000 0.993 99 T CA -0.702 61.316 62.100 -0.137 0.000 0.994 99 T CB 1.312 70.029 68.868 -0.252 0.000 1.025 99 T HN 0.763 nan 8.240 nan 0.000 0.529 100 K N 0.275 120.448 120.400 -0.379 0.000 2.063 100 K HA -0.132 4.214 4.320 0.043 0.000 0.208 100 K C 2.470 178.882 176.600 -0.314 0.000 1.048 100 K CA 1.369 57.294 56.287 -0.603 0.000 0.928 100 K CB -0.799 31.305 32.500 -0.660 0.000 0.713 100 K HN 0.745 nan 8.250 nan 0.000 0.442 101 A N 1.420 124.111 122.820 -0.215 0.000 1.933 101 A HA -0.188 4.157 4.320 0.043 0.000 0.218 101 A C 1.614 179.104 177.584 -0.157 0.000 1.175 101 A CA 1.875 53.818 52.037 -0.155 0.000 0.628 101 A CB -0.408 18.524 19.000 -0.114 0.000 0.814 101 A HN 0.321 nan 8.150 nan 0.000 0.444 102 D N 0.248 120.540 120.400 -0.180 0.000 2.097 102 D HA -0.130 4.535 4.640 0.043 0.000 0.195 102 D C 1.975 178.150 176.300 -0.208 0.000 0.989 102 D CA 1.189 55.081 54.000 -0.180 0.000 0.827 102 D CB -0.379 40.306 40.800 -0.191 0.000 0.966 102 D HN 0.460 nan 8.370 nan 0.000 0.456 103 L N 0.104 121.188 121.223 -0.232 0.000 2.046 103 L HA -0.130 4.235 4.340 0.043 0.000 0.208 103 L C 2.412 179.187 176.870 -0.158 0.000 1.077 103 L CA 0.907 55.611 54.840 -0.227 0.000 0.747 103 L CB -0.180 41.805 42.059 -0.124 0.000 0.896 103 L HN 0.022 nan 8.230 nan 0.000 0.432 104 I N -1.503 118.963 120.570 -0.173 0.000 2.927 104 I HA -0.062 4.133 4.170 0.043 0.000 0.268 104 I C 1.872 177.933 176.117 -0.092 0.000 1.153 104 I CA 0.433 61.606 61.300 -0.211 0.000 1.459 104 I CB 0.069 37.816 38.000 -0.421 0.000 1.149 104 I HN 0.249 nan 8.210 nan 0.000 0.443 105 N N 0.284 118.934 118.700 -0.085 0.000 2.684 105 N HA 0.080 4.845 4.740 0.043 0.000 0.220 105 N C 1.284 176.776 175.510 -0.030 0.000 1.037 105 N CA 0.639 53.668 53.050 -0.034 0.000 0.975 105 N CB -0.316 38.150 38.487 -0.035 0.000 1.426 105 N HN 0.248 nan 8.380 nan 0.000 0.450 106 N N 1.489 120.152 118.700 -0.063 0.000 2.188 106 N HA 0.039 4.805 4.740 0.043 0.000 0.184 106 N C 1.860 177.341 175.510 -0.049 0.000 1.018 106 N CA 0.652 53.670 53.050 -0.055 0.000 0.858 106 N CB 0.046 38.487 38.487 -0.076 0.000 0.989 106 N HN 0.069 nan 8.380 nan 0.000 0.426 107 L N 0.173 121.349 121.223 -0.079 0.000 2.027 107 L HA -0.013 4.353 4.340 0.043 0.000 0.206 107 L C 1.901 178.773 176.870 0.003 0.000 1.074 107 L CA 1.175 55.966 54.840 -0.081 0.000 0.745 107 L CB -1.008 40.936 42.059 -0.192 0.000 0.898 107 L HN 0.361 nan 8.230 nan 0.000 0.433 108 G N -0.414 108.426 108.800 0.066 0.000 2.652 108 G HA2 -0.384 3.602 3.960 0.043 0.000 0.278 108 G HA3 -0.384 3.602 3.960 0.043 0.000 0.278 108 G C 0.865 175.810 174.900 0.076 0.000 1.263 108 G CA 0.403 45.547 45.100 0.074 0.000 0.966 108 G HN 0.152 nan 8.290 nan 0.000 0.544 109 T N 1.780 116.360 114.554 0.044 0.000 2.777 109 T HA 0.071 4.447 4.350 0.043 0.000 0.266 109 T C 2.491 177.214 174.700 0.038 0.000 1.040 109 T CA 1.877 64.001 62.100 0.039 0.000 1.141 109 T CB -0.243 68.638 68.868 0.023 0.000 0.868 109 T HN 0.467 nan 8.240 nan 0.000 0.444 110 I N 1.667 122.253 120.570 0.027 0.000 2.226 110 I HA -0.127 4.069 4.170 0.043 0.000 0.245 110 I C 2.910 179.060 176.117 0.055 0.000 1.100 110 I CA 1.092 62.409 61.300 0.028 0.000 1.374 110 I CB -0.570 37.433 38.000 0.005 0.000 1.057 110 I HN 0.158 nan 8.210 nan 0.000 0.413 111 A N 0.706 123.572 122.820 0.078 0.000 2.067 111 A HA -0.208 4.138 4.320 0.043 0.000 0.219 111 A C 2.369 180.007 177.584 0.091 0.000 1.158 111 A CA 1.485 53.595 52.037 0.122 0.000 0.661 111 A CB -0.476 18.651 19.000 0.213 0.000 0.801 111 A HN 0.371 nan 8.150 nan 0.000 0.452 112 K N 0.427 120.870 120.400 0.072 0.000 2.025 112 K HA -0.140 4.206 4.320 0.043 0.000 0.207 112 K C 2.243 178.874 176.600 0.053 0.000 1.049 112 K CA 1.789 58.109 56.287 0.055 0.000 0.933 112 K CB -0.136 32.395 32.500 0.053 0.000 0.714 112 K HN 0.595 nan 8.250 nan 0.000 0.438 113 S N -0.470 115.267 115.700 0.061 0.000 2.406 113 S HA -0.026 4.470 4.470 0.043 0.000 0.228 113 S C 2.140 176.802 174.600 0.105 0.000 1.020 113 S CA 0.747 58.989 58.200 0.069 0.000 0.965 113 S CB -0.411 62.825 63.200 0.060 0.000 0.798 113 S HN 0.472 nan 8.310 nan 0.000 0.488 114 G N 1.525 110.398 108.800 0.122 0.000 2.408 114 G HA2 -0.108 3.878 3.960 0.043 0.000 0.217 114 G HA3 -0.108 3.878 3.960 0.043 0.000 0.217 114 G C 1.427 176.434 174.900 0.178 0.000 1.150 114 G CA 1.296 46.510 45.100 0.190 0.000 0.776 114 G HN 0.499 nan 8.290 nan 0.000 0.542 115 T N 0.346 114.967 114.554 0.113 0.000 2.674 115 T HA -0.090 4.285 4.350 0.043 0.000 0.265 115 T C 2.246 176.969 174.700 0.038 0.000 1.039 115 T CA 1.608 63.756 62.100 0.081 0.000 1.150 115 T CB -0.155 68.721 68.868 0.013 0.000 0.864 115 T HN 0.354 nan 8.240 nan 0.000 0.427 116 K N 0.892 121.309 120.400 0.028 0.000 2.001 116 K HA -0.113 4.233 4.320 0.043 0.000 0.214 116 K C 2.480 179.075 176.600 -0.008 0.000 1.050 116 K CA 1.475 57.763 56.287 0.002 0.000 0.934 116 K CB -0.407 32.105 32.500 0.021 0.000 0.718 116 K HN 0.265 nan 8.250 nan 0.000 0.443 117 A N 0.411 123.267 122.820 0.059 0.000 1.908 117 A HA -0.182 4.164 4.320 0.043 0.000 0.218 117 A C 2.042 179.545 177.584 -0.134 0.000 1.181 117 A CA 1.539 53.640 52.037 0.106 0.000 0.627 117 A CB -0.822 18.382 19.000 0.339 0.000 0.818 117 A HN 0.544 nan 8.150 nan 0.000 0.445 118 F N 0.286 119.898 119.950 -0.563 0.000 2.146 118 F HA -0.137 4.413 4.527 0.038 0.000 0.298 118 F C 2.219 177.685 175.800 -0.557 0.000 1.096 118 F CA 1.558 58.878 58.000 -1.134 0.000 1.275 118 F CB -0.314 38.151 39.000 -0.892 0.000 1.008 118 F HN 0.084 nan 8.300 nan 0.000 0.480 119 M N 0.417 119.758 119.600 -0.432 0.000 2.082 119 M HA -0.239 4.266 4.480 0.043 0.000 0.258 119 M C 2.072 178.187 176.300 -0.309 0.000 1.069 119 M CA 1.828 56.893 55.300 -0.391 0.000 1.102 119 M CB -1.512 30.959 32.600 -0.214 0.000 1.336 119 M HN 0.262 nan 8.290 nan 0.000 0.404 120 E N 0.416 120.494 120.200 -0.203 0.000 2.031 120 E HA -0.142 4.234 4.350 0.043 0.000 0.193 120 E C 2.126 178.648 176.600 -0.131 0.000 0.994 120 E CA 1.400 57.725 56.400 -0.125 0.000 0.800 120 E CB -0.259 29.410 29.700 -0.051 0.000 0.752 120 E HN 0.538 nan 8.360 nan 0.000 0.447 121 A N 1.137 123.870 122.820 -0.145 0.000 1.948 121 A HA -0.203 4.142 4.320 0.043 0.000 0.220 121 A C 2.197 179.684 177.584 -0.162 0.000 1.177 121 A CA 1.267 53.252 52.037 -0.085 0.000 0.636 121 A CB -0.689 18.330 19.000 0.032 0.000 0.815 121 A HN 0.142 nan 8.150 nan 0.000 0.449 122 L N -1.072 119.946 121.223 -0.341 0.000 2.056 122 L HA -0.208 4.157 4.340 0.043 0.000 0.207 122 L C 2.868 179.622 176.870 -0.193 0.000 1.078 122 L CA 1.177 55.817 54.840 -0.333 0.000 0.749 122 L CB -0.523 41.211 42.059 -0.542 0.000 0.901 122 L HN 0.358 nan 8.230 nan 0.000 0.433 123 Q N 0.011 119.707 119.800 -0.173 0.000 2.152 123 Q HA -0.188 4.177 4.340 0.043 0.000 0.206 123 Q C 2.046 178.006 176.000 -0.067 0.000 0.985 123 Q CA 1.753 57.492 55.803 -0.106 0.000 0.863 123 Q CB -0.364 28.317 28.738 -0.094 0.000 0.904 123 Q HN 0.534 nan 8.270 nan 0.000 0.422 124 A N -0.593 122.190 122.820 -0.061 0.000 2.291 124 A HA 0.363 4.708 4.320 0.043 0.000 0.220 124 A C 1.337 178.913 177.584 -0.013 0.000 1.262 124 A CA 0.865 52.886 52.037 -0.026 0.000 0.867 124 A CB -0.391 18.603 19.000 -0.009 0.000 0.888 124 A HN 0.428 nan 8.150 nan 0.000 0.487 125 G N -1.950 106.834 108.800 -0.026 0.000 2.179 125 G HA2 0.030 4.016 3.960 0.043 0.000 0.260 125 G HA3 0.030 4.016 3.960 0.043 0.000 0.260 125 G C 0.594 175.499 174.900 0.007 0.000 0.977 125 G CA 0.405 45.501 45.100 -0.006 0.000 0.641 125 G HN 1.587 nan 8.290 nan 0.000 0.533 126 A N -0.466 122.354 122.820 0.000 0.000 2.310 126 A HA 0.596 4.942 4.320 0.043 0.000 0.260 126 A C 0.264 177.853 177.584 0.009 0.000 1.112 126 A CA 0.915 52.977 52.037 0.043 0.000 0.804 126 A CB 0.359 19.423 19.000 0.105 0.000 1.081 126 A HN 0.723 nan 8.150 nan 0.000 0.499 127 D N -1.179 119.263 120.400 0.070 0.000 2.340 127 D HA 0.423 5.088 4.640 0.043 0.000 0.240 127 D C 1.072 177.395 176.300 0.039 0.000 1.001 127 D CA -0.725 53.299 54.000 0.041 0.000 0.888 127 D CB 0.643 41.507 40.800 0.107 0.000 1.310 127 D HN 0.177 nan 8.370 nan 0.000 0.474 128 I N 1.795 122.246 120.570 -0.197 0.000 2.315 128 I HA -0.234 3.962 4.170 0.043 0.000 0.251 128 I C 2.115 178.209 176.117 -0.037 0.000 1.125 128 I CA 1.318 62.501 61.300 -0.195 0.000 1.392 128 I CB -1.240 36.256 38.000 -0.840 0.000 1.065 128 I HN 0.544 nan 8.210 nan 0.000 0.424 129 S N 0.385 116.081 115.700 -0.007 0.000 2.469 129 S HA -0.126 4.370 4.470 0.043 0.000 0.238 129 S C 1.682 176.323 174.600 0.069 0.000 0.998 129 S CA 0.687 58.936 58.200 0.082 0.000 0.957 129 S CB -0.510 62.784 63.200 0.156 0.000 0.764 129 S HN 0.455 nan 8.310 nan 0.000 0.514 130 M N 0.830 120.521 119.600 0.152 0.000 2.633 130 M HA 0.361 4.867 4.480 0.043 0.000 0.226 130 M C 1.601 178.001 176.300 0.168 0.000 1.137 130 M CA 0.102 55.526 55.300 0.205 0.000 1.020 130 M CB -0.394 32.411 32.600 0.343 0.000 1.675 130 M HN 0.364 nan 8.290 nan 0.000 0.500 131 I N 0.455 120.937 120.570 -0.147 0.000 2.264 131 I HA -0.205 3.991 4.170 0.043 0.000 0.248 131 I C 2.196 178.177 176.117 -0.226 0.000 1.111 131 I CA 1.560 62.468 61.300 -0.654 0.000 1.382 131 I CB -0.158 37.456 38.000 -0.643 0.000 1.060 131 I HN 0.387 nan 8.210 nan 0.000 0.418 132 G N -0.091 108.639 108.800 -0.116 0.000 2.475 132 G HA2 -0.287 3.699 3.960 0.043 0.000 0.220 132 G HA3 -0.287 3.699 3.960 0.043 0.000 0.220 132 G C 1.445 176.279 174.900 -0.110 0.000 1.125 132 G CA 0.646 45.693 45.100 -0.087 0.000 0.755 132 G HN 0.555 nan 8.290 nan 0.000 0.565 133 Q N -0.861 118.834 119.800 -0.174 0.000 2.500 133 Q HA 0.051 4.416 4.340 0.043 0.000 0.213 133 Q C 0.780 176.390 176.000 -0.649 0.000 0.974 133 Q CA 0.482 56.022 55.803 -0.439 0.000 0.918 133 Q CB -0.006 28.362 28.738 -0.616 0.000 0.980 133 Q HN 0.668 nan 8.270 nan 0.000 0.505 134 F N -1.307 118.581 119.950 -0.105 0.000 2.724 134 F HA 0.335 4.885 4.527 0.039 0.000 0.310 134 F C 1.201 176.961 175.800 -0.067 0.000 1.107 134 F CA 0.033 57.993 58.000 -0.066 0.000 1.218 134 F CB 1.071 40.035 39.000 -0.059 0.000 1.042 134 F HN 0.016 nan 8.300 nan 0.000 0.540 135 G N 1.126 109.946 108.800 0.033 0.000 2.153 135 G HA2 -0.282 3.704 3.960 0.043 0.000 0.252 135 G HA3 -0.282 3.704 3.960 0.043 0.000 0.252 135 G C 0.536 175.457 174.900 0.035 0.000 0.994 135 G CA 0.620 45.728 45.100 0.013 0.000 0.698 135 G HN 0.717 nan 8.290 nan 0.000 0.521 136 V N -2.949 116.988 119.914 0.039 0.000 3.078 136 V HA 0.694 4.839 4.120 0.043 0.000 0.344 136 V C 1.876 178.000 176.094 0.050 0.000 1.409 136 V CA 0.994 63.357 62.300 0.106 0.000 1.146 136 V CB 0.064 32.007 31.823 0.201 0.000 1.126 136 V HN 0.814 nan 8.190 nan 0.000 0.513 137 G N 0.860 109.644 108.800 -0.027 0.000 2.450 137 G HA2 -0.303 3.683 3.960 0.043 0.000 0.220 137 G HA3 -0.303 3.683 3.960 0.043 0.000 0.220 137 G C 1.141 176.024 174.900 -0.029 0.000 1.130 137 G CA 1.322 46.392 45.100 -0.050 0.000 0.760 137 G HN 0.639 nan 8.290 nan 0.000 0.557 138 F N 1.106 120.936 119.950 -0.199 0.000 2.115 138 F HA -0.198 4.355 4.527 0.042 0.000 0.300 138 F C 2.233 177.886 175.800 -0.245 0.000 1.092 138 F CA 1.262 59.085 58.000 -0.295 0.000 1.245 138 F CB -0.349 38.349 39.000 -0.503 0.000 0.995 138 F HN 0.219 nan 8.300 nan 0.000 0.481 139 Y N 0.787 121.010 120.300 -0.127 0.000 2.569 139 Y HA -0.142 4.433 4.550 0.041 0.000 0.293 139 Y C 2.830 178.693 175.900 -0.062 0.000 1.144 139 Y CA 0.981 59.007 58.100 -0.122 0.000 1.321 139 Y CB -1.383 37.071 38.460 -0.010 0.000 0.982 139 Y HN 0.268 nan 8.280 nan 0.000 0.558 140 S N -0.583 115.115 115.700 -0.003 0.000 2.474 140 S HA -0.153 4.343 4.470 0.043 0.000 0.235 140 S C 2.255 176.842 174.600 -0.022 0.000 0.997 140 S CA 0.562 58.777 58.200 0.025 0.000 0.949 140 S CB -0.578 62.636 63.200 0.022 0.000 0.766 140 S HN 0.374 nan 8.310 nan 0.000 0.517 141 A N 0.865 123.571 122.820 -0.190 0.000 1.978 141 A HA -0.037 4.308 4.320 0.043 0.000 0.220 141 A C 1.715 179.017 177.584 -0.469 0.000 1.170 141 A CA 1.240 53.058 52.037 -0.365 0.000 0.636 141 A CB -1.134 17.518 19.000 -0.581 0.000 0.810 141 A HN 0.662 nan 8.150 nan 0.000 0.448 142 Y N -0.043 120.168 120.300 -0.149 0.000 2.632 142 Y HA 0.071 4.646 4.550 0.042 0.000 0.301 142 Y C 1.784 177.646 175.900 -0.064 0.000 1.172 142 Y CA 0.366 58.420 58.100 -0.078 0.000 1.328 142 Y CB -0.462 37.986 38.460 -0.020 0.000 1.016 142 Y HN 0.229 nan 8.280 nan 0.000 0.529 143 L N -0.888 120.334 121.223 -0.003 0.000 2.109 143 L HA -0.125 4.240 4.340 0.043 0.000 0.207 143 L C 1.996 178.810 176.870 -0.094 0.000 1.086 143 L CA 1.263 56.102 54.840 -0.001 0.000 0.760 143 L CB -0.308 41.777 42.059 0.043 0.000 0.910 143 L HN 0.283 nan 8.230 nan 0.000 0.437 144 V N -4.960 114.781 119.914 -0.289 0.000 3.604 144 V HA 0.491 4.637 4.120 0.043 0.000 0.277 144 V C 0.656 176.589 176.094 -0.268 0.000 1.399 144 V CA -0.015 62.076 62.300 -0.347 0.000 1.034 144 V CB 0.103 31.447 31.823 -0.798 0.000 0.824 144 V HN 0.099 nan 8.190 nan 0.000 0.439 145 A N 1.417 124.070 122.820 -0.279 0.000 2.330 145 A HA 0.687 5.033 4.320 0.043 0.000 0.327 145 A C 0.881 178.424 177.584 -0.070 0.000 1.155 145 A CA 0.125 52.037 52.037 -0.208 0.000 0.803 145 A CB 1.227 20.027 19.000 -0.333 0.000 1.208 145 A HN 0.519 nan 8.150 nan 0.000 0.477 146 E N 1.482 121.698 120.200 0.027 0.000 2.318 146 E HA 0.075 4.451 4.350 0.043 0.000 0.193 146 E C 0.373 177.067 176.600 0.157 0.000 0.998 146 E CA 0.617 57.078 56.400 0.103 0.000 0.859 146 E CB 0.202 29.949 29.700 0.078 0.000 0.812 146 E HN 0.472 nan 8.360 nan 0.000 0.492 147 K N 0.723 121.197 120.400 0.123 0.000 2.501 147 K HA 0.392 4.738 4.320 0.043 0.000 0.252 147 K C -1.900 174.828 176.600 0.213 0.000 0.934 147 K CA -0.706 55.681 56.287 0.167 0.000 0.797 147 K CB 2.643 35.146 32.500 0.004 0.000 1.270 147 K HN -0.048 nan 8.250 nan 0.000 0.431 148 V N 2.826 122.889 119.914 0.248 0.000 2.487 148 V HA 0.435 4.581 4.120 0.043 0.000 0.298 148 V C -0.660 175.726 176.094 0.486 0.000 1.028 148 V CA -0.685 61.795 62.300 0.300 0.000 0.860 148 V CB 1.788 33.709 31.823 0.162 0.000 0.991 148 V HN 0.862 nan 8.190 nan 0.000 0.427 149 T N 4.173 118.993 114.554 0.443 0.000 2.797 149 T HA 0.661 5.037 4.350 0.043 0.000 0.279 149 T C -0.470 174.461 174.700 0.385 0.000 0.991 149 T CA -0.474 61.886 62.100 0.433 0.000 0.979 149 T CB 1.762 70.862 68.868 0.386 0.000 0.943 149 T HN 0.359 nan 8.240 nan 0.000 0.444 150 V N 4.836 125.017 119.914 0.446 0.000 2.483 150 V HA 0.445 4.591 4.120 0.043 0.000 0.297 150 V C -0.595 175.628 176.094 0.216 0.000 1.027 150 V CA -0.929 61.526 62.300 0.258 0.000 0.855 150 V CB 1.473 33.364 31.823 0.114 0.000 0.995 150 V HN 0.744 nan 8.190 nan 0.000 0.424 151 I N 3.710 124.359 120.570 0.131 0.000 2.359 151 I HA 0.660 4.856 4.170 0.043 0.000 0.294 151 I C 0.175 176.333 176.117 0.067 0.000 0.987 151 I CA 0.046 61.414 61.300 0.113 0.000 1.225 151 I CB 1.546 39.594 38.000 0.081 0.000 1.366 151 I HN 0.672 nan 8.210 nan 0.000 0.466 152 T N 5.136 119.742 114.554 0.086 0.000 2.932 152 T HA 0.508 4.884 4.350 0.043 0.000 0.318 152 T C -1.272 173.482 174.700 0.089 0.000 1.265 152 T CA -0.644 61.492 62.100 0.059 0.000 1.036 152 T CB 1.741 70.626 68.868 0.029 0.000 1.209 152 T HN 0.580 nan 8.240 nan 0.000 0.484 153 K N 2.709 123.143 120.400 0.057 0.000 2.545 153 K HA 0.445 4.791 4.320 0.043 0.000 0.252 153 K C -1.372 175.276 176.600 0.081 0.000 0.948 153 K CA -0.719 55.606 56.287 0.063 0.000 0.827 153 K CB 0.739 33.246 32.500 0.011 0.000 1.128 153 K HN 0.704 nan 8.250 nan 0.000 0.429 154 H N 3.689 122.778 119.070 0.032 0.000 2.479 154 H HA 0.298 4.879 4.556 0.042 0.000 0.335 154 H C 0.264 175.600 175.328 0.013 0.000 1.142 154 H CA -0.170 55.886 56.048 0.014 0.000 1.234 154 H CB 1.477 31.253 29.762 0.024 0.000 1.503 154 H HN 0.675 nan 8.280 nan 0.000 0.510 155 N N 2.365 121.005 118.700 -0.101 0.000 2.132 155 N HA -0.169 4.597 4.740 0.043 0.000 0.191 155 N C 0.439 176.040 175.510 0.151 0.000 1.015 155 N CA 1.313 54.368 53.050 0.007 0.000 0.864 155 N CB 0.078 38.524 38.487 -0.069 0.000 1.006 155 N HN 0.615 nan 8.380 nan 0.000 0.430 156 D N -0.224 120.399 120.400 0.373 0.000 2.340 156 D HA 0.079 4.745 4.640 0.043 0.000 0.220 156 D C -0.054 176.326 176.300 0.133 0.000 1.039 156 D CA 0.451 54.573 54.000 0.204 0.000 0.866 156 D CB 0.318 41.222 40.800 0.174 0.000 0.913 156 D HN 0.189 nan 8.370 nan 0.000 0.523 157 D N -0.562 119.932 120.400 0.157 0.000 2.664 157 D HA 0.212 4.878 4.640 0.043 0.000 0.292 157 D C -0.563 175.801 176.300 0.105 0.000 1.214 157 D CA -0.496 53.595 54.000 0.152 0.000 0.932 157 D CB 1.516 42.441 40.800 0.208 0.000 1.420 157 D HN -0.241 nan 8.370 nan 0.000 0.471 158 E N -0.035 120.196 120.200 0.052 0.000 2.322 158 E HA 0.212 4.588 4.350 0.043 0.000 0.257 158 E C -0.348 176.040 176.600 -0.353 0.000 1.155 158 E CA -0.454 55.838 56.400 -0.181 0.000 0.936 158 E CB 0.938 30.454 29.700 -0.306 0.000 1.130 158 E HN 0.195 nan 8.360 nan 0.000 0.465 159 Q N 1.312 120.905 119.800 -0.346 0.000 2.288 159 Q HA 0.154 4.520 4.340 0.043 0.000 0.258 159 Q C -1.605 174.119 176.000 -0.461 0.000 0.957 159 Q CA -0.067 55.584 55.803 -0.253 0.000 0.919 159 Q CB 0.402 29.073 28.738 -0.111 0.000 1.185 159 Q HN 0.370 nan 8.270 nan 0.000 0.408 160 Y N 1.035 121.374 120.300 0.066 0.000 2.509 160 Y HA 0.652 5.227 4.550 0.043 0.000 0.341 160 Y C -0.164 175.806 175.900 0.116 0.000 1.038 160 Y CA -1.009 57.148 58.100 0.094 0.000 1.089 160 Y CB 2.101 40.626 38.460 0.108 0.000 1.241 160 Y HN 0.671 nan 8.280 nan 0.000 0.468 161 A N 2.151 125.153 122.820 0.303 0.000 2.287 161 A HA 0.497 4.843 4.320 0.043 0.000 0.317 161 A C -1.664 176.139 177.584 0.365 0.000 1.220 161 A CA -0.537 51.667 52.037 0.279 0.000 0.835 161 A CB 0.160 19.275 19.000 0.192 0.000 1.180 161 A HN 0.852 nan 8.150 nan 0.000 0.500 162 W N 2.001 123.404 121.300 0.172 0.000 2.516 162 W HA 0.658 5.344 4.660 0.044 0.000 0.343 162 W C -0.177 176.468 176.519 0.210 0.000 1.094 162 W CA -0.209 57.248 57.345 0.187 0.000 1.250 162 W CB 1.006 30.523 29.460 0.094 0.000 1.308 162 W HN 0.736 nan 8.180 nan 0.000 0.588 163 E N 3.344 123.409 120.200 -0.226 0.000 2.354 163 E HA 0.434 4.810 4.350 0.043 0.000 0.283 163 E C -1.867 174.415 176.600 -0.531 0.000 0.938 163 E CA -0.559 55.728 56.400 -0.188 0.000 0.777 163 E CB 1.974 31.681 29.700 0.011 0.000 1.222 163 E HN 0.248 nan 8.360 nan 0.000 0.423 164 S N 1.610 117.160 115.700 -0.250 0.000 2.543 164 S HA 0.348 4.843 4.470 0.043 0.000 0.271 164 S C -0.915 173.855 174.600 0.282 0.000 1.148 164 S CA -0.538 57.662 58.200 -0.000 0.000 0.914 164 S CB 1.615 64.884 63.200 0.116 0.000 1.096 164 S HN 0.362 nan 8.310 nan 0.000 0.471 165 S N 2.987 118.811 115.700 0.207 0.000 2.573 165 S HA 0.602 5.098 4.470 0.043 0.000 0.244 165 S C 0.949 175.661 174.600 0.187 0.000 0.984 165 S CA 0.168 58.515 58.200 0.245 0.000 1.001 165 S CB -0.265 63.011 63.200 0.127 0.000 0.788 165 S HN 1.459 nan 8.310 nan 0.000 0.456 166 A N 1.544 124.460 122.820 0.161 0.000 5.585 166 A HA 0.014 4.360 4.320 0.043 0.000 0.295 166 A C 1.513 179.167 177.584 0.116 0.000 1.985 166 A CA 0.794 52.859 52.037 0.046 0.000 0.716 166 A CB -1.938 16.934 19.000 -0.213 0.000 1.237 166 A HN 1.818 nan 8.150 nan 0.000 0.371 167 G N -1.669 107.163 108.800 0.054 0.000 2.233 167 G HA2 0.284 4.270 3.960 0.043 0.000 0.270 167 G HA3 0.284 4.270 3.960 0.043 0.000 0.270 167 G C 1.395 176.354 174.900 0.098 0.000 1.011 167 G CA 1.185 46.321 45.100 0.059 0.000 0.762 167 G HN 3.149 nan 8.290 nan 0.000 0.511 168 G N -2.327 106.588 108.800 0.192 0.000 2.175 168 G HA2 0.169 4.155 3.960 0.043 0.000 0.244 168 G HA3 0.169 4.155 3.960 0.043 0.000 0.244 168 G C 0.522 175.589 174.900 0.279 0.000 0.982 168 G CA 1.336 46.592 45.100 0.260 0.000 0.641 168 G HN 2.565 nan 8.290 nan 0.000 0.527 169 S N -0.534 115.281 115.700 0.192 0.000 2.595 169 S HA 0.905 5.401 4.470 0.043 0.000 0.281 169 S C -0.668 173.855 174.600 -0.129 0.000 1.117 169 S CA -0.284 57.868 58.200 -0.079 0.000 0.873 169 S CB 2.614 65.739 63.200 -0.124 0.000 1.108 169 S HN 1.723 nan 8.310 nan 0.000 0.477 170 F N -0.655 119.006 119.950 -0.482 0.000 2.613 170 F HA 0.896 5.450 4.527 0.044 0.000 0.314 170 F C -0.481 175.138 175.800 -0.302 0.000 1.075 170 F CA -0.637 57.041 58.000 -0.537 0.000 0.945 170 F CB 1.445 39.897 39.000 -0.913 0.000 1.310 170 F HN 0.815 nan 8.300 nan 0.000 0.467 171 T N -0.104 114.353 114.554 -0.162 0.000 2.912 171 T HA 0.827 5.203 4.350 0.043 0.000 0.288 171 T C -1.362 173.403 174.700 0.109 0.000 1.030 171 T CA -0.787 61.284 62.100 -0.048 0.000 1.020 171 T CB 1.657 70.488 68.868 -0.061 0.000 1.056 171 T HN 0.748 nan 8.240 nan 0.000 0.480 172 V N 2.620 122.687 119.914 0.255 0.000 2.709 172 V HA 0.784 4.930 4.120 0.043 0.000 0.308 172 V C -0.249 176.002 176.094 0.262 0.000 1.062 172 V CA -1.043 61.447 62.300 0.317 0.000 0.901 172 V CB 1.900 33.950 31.823 0.379 0.000 1.003 172 V HN 1.177 nan 8.190 nan 0.000 0.425 173 R N 1.043 121.707 120.500 0.273 0.000 2.740 173 R HA 0.679 5.044 4.340 0.043 0.000 0.273 173 R C -0.502 175.967 176.300 0.281 0.000 0.998 173 R CA -0.599 55.638 56.100 0.227 0.000 0.900 173 R CB 1.843 32.223 30.300 0.133 0.000 1.223 173 R HN 0.668 nan 8.270 nan 0.000 0.466 174 T N -0.839 113.828 114.554 0.187 0.000 2.901 174 T HA 0.077 4.453 4.350 0.043 0.000 0.301 174 T C -0.152 174.545 174.700 -0.006 0.000 1.012 174 T CA -0.394 61.706 62.100 0.000 0.000 1.135 174 T CB 0.896 69.720 68.868 -0.075 0.000 0.936 174 T HN 0.607 nan 8.240 nan 0.000 0.539 175 D N 1.681 122.046 120.400 -0.059 0.000 2.177 175 D HA 0.369 5.035 4.640 0.043 0.000 0.247 175 D C 0.757 177.044 176.300 -0.022 0.000 1.063 175 D CA -0.549 53.449 54.000 -0.004 0.000 0.867 175 D CB 1.275 42.083 40.800 0.013 0.000 1.168 175 D HN 0.713 nan 8.370 nan 0.000 0.445 176 T N 0.458 115.013 114.554 0.002 0.000 3.331 176 T HA 0.500 4.876 4.350 0.043 0.000 0.282 176 T C 0.864 175.570 174.700 0.009 0.000 1.010 176 T CA -0.531 61.568 62.100 -0.001 0.000 0.928 176 T CB 0.230 69.099 68.868 0.003 0.000 1.154 176 T HN 0.277 nan 8.240 nan 0.000 0.516 177 G N 0.838 109.647 108.800 0.015 0.000 2.504 177 G HA2 0.442 4.428 3.960 0.043 0.000 0.257 177 G HA3 0.442 4.428 3.960 0.043 0.000 0.257 177 G C -0.373 174.535 174.900 0.014 0.000 1.451 177 G CA -0.712 44.401 45.100 0.020 0.000 1.059 177 G HN 0.397 nan 8.290 nan 0.000 0.550 178 E N 0.820 121.031 120.200 0.018 0.000 2.415 178 E HA 0.232 4.608 4.350 0.043 0.000 0.260 178 E C -2.071 174.535 176.600 0.010 0.000 1.016 178 E CA -0.981 55.429 56.400 0.016 0.000 0.924 178 E CB 0.461 30.174 29.700 0.021 0.000 0.961 178 E HN 0.021 nan 8.360 nan 0.000 0.459 179 P HA 0.026 nan 4.420 nan 0.000 0.271 179 P C 0.020 177.322 177.300 0.002 0.000 1.220 179 P CA 0.246 63.344 63.100 -0.002 0.000 0.768 179 P CB 0.558 32.255 31.700 -0.005 0.000 0.848 180 M N 0.872 120.470 119.600 -0.002 0.000 2.371 180 M HA 0.305 4.811 4.480 0.043 0.000 0.246 180 M C 1.093 177.388 176.300 -0.008 0.000 1.103 180 M CA 0.706 56.006 55.300 -0.000 0.000 1.010 180 M CB -0.091 32.507 32.600 -0.003 0.000 1.457 180 M HN 0.484 nan 8.290 nan 0.000 0.486 181 G N 2.117 110.910 108.800 -0.011 0.000 4.890 181 G HA2 -0.273 3.712 3.960 0.043 0.000 0.221 181 G HA3 -0.273 3.712 3.960 0.043 0.000 0.221 181 G C 0.145 175.025 174.900 -0.032 0.000 1.472 181 G CA 0.249 45.339 45.100 -0.018 0.000 0.962 181 G HN 0.655 nan 8.290 nan 0.000 0.671 182 R N 0.139 120.611 120.500 -0.047 0.000 2.764 182 R HA 0.544 4.910 4.340 0.043 0.000 0.250 182 R C -0.039 176.209 176.300 -0.086 0.000 1.122 182 R CA 0.749 56.808 56.100 -0.068 0.000 1.022 182 R CB 0.677 30.921 30.300 -0.094 0.000 1.266 182 R HN 2.372 nan 8.270 nan 0.000 0.454 183 G N 0.899 109.652 108.800 -0.079 0.000 2.278 183 G HA2 0.101 4.087 3.960 0.043 0.000 0.265 183 G HA3 0.101 4.087 3.960 0.043 0.000 0.265 183 G C -1.571 173.291 174.900 -0.064 0.000 1.329 183 G CA -0.309 44.735 45.100 -0.094 0.000 1.017 183 G HN 0.564 nan 8.290 nan 0.000 0.472 184 T N 0.323 114.834 114.554 -0.072 0.000 3.105 184 T HA 0.600 4.976 4.350 0.043 0.000 0.321 184 T C -0.918 173.754 174.700 -0.047 0.000 1.135 184 T CA -0.600 61.465 62.100 -0.058 0.000 1.053 184 T CB 2.054 70.868 68.868 -0.089 0.000 1.133 184 T HN 0.652 nan 8.240 nan 0.000 0.463 185 K N 2.539 122.927 120.400 -0.020 0.000 2.358 185 K HA 0.657 5.003 4.320 0.043 0.000 0.260 185 K C -1.189 175.421 176.600 0.017 0.000 0.956 185 K CA -0.626 55.654 56.287 -0.011 0.000 0.834 185 K CB 1.158 33.657 32.500 -0.001 0.000 1.102 185 K HN 0.364 nan 8.250 nan 0.000 0.431 186 V N 6.686 126.611 119.914 0.017 0.000 2.318 186 V HA 0.329 4.475 4.120 0.043 0.000 0.271 186 V C -0.096 176.012 176.094 0.024 0.000 1.030 186 V CA -0.658 61.678 62.300 0.061 0.000 0.844 186 V CB 0.810 32.686 31.823 0.088 0.000 1.015 186 V HN 0.668 nan 8.190 nan 0.000 0.460 187 I N 6.304 126.891 120.570 0.028 0.000 2.297 187 I HA 0.340 4.535 4.170 0.043 0.000 0.291 187 I C -0.243 175.790 176.117 -0.140 0.000 1.033 187 I CA -0.200 61.049 61.300 -0.086 0.000 1.253 187 I CB 0.993 38.924 38.000 -0.114 0.000 1.396 187 I HN 0.362 nan 8.210 nan 0.000 0.476 188 L N 6.955 128.069 121.223 -0.182 0.000 2.255 188 L HA 0.305 4.671 4.340 0.043 0.000 0.289 188 L C -0.372 176.351 176.870 -0.246 0.000 1.046 188 L CA -0.608 54.119 54.840 -0.188 0.000 0.816 188 L CB -0.000 41.942 42.059 -0.195 0.000 1.197 188 L HN 0.539 nan 8.230 nan 0.000 0.427 189 H N 4.035 123.073 119.070 -0.053 0.000 3.004 189 H HA 0.289 4.871 4.556 0.043 0.000 0.267 189 H C -0.189 175.108 175.328 -0.052 0.000 1.165 189 H CA -0.264 55.768 56.048 -0.027 0.000 1.450 189 H CB 0.293 30.058 29.762 0.004 0.000 1.488 189 H HN 0.411 nan 8.280 nan 0.000 0.478 190 L N 3.163 124.399 121.223 0.021 0.000 2.426 190 L HA 0.127 4.493 4.340 0.043 0.000 0.271 190 L C 0.657 177.540 176.870 0.021 0.000 1.169 190 L CA -0.366 54.465 54.840 -0.015 0.000 0.836 190 L CB 0.484 42.539 42.059 -0.006 0.000 1.112 190 L HN 0.530 nan 8.230 nan 0.000 0.465 191 K N 1.767 122.171 120.400 0.006 0.000 2.469 191 K HA -0.080 4.266 4.320 0.043 0.000 0.274 191 K C 1.187 177.807 176.600 0.033 0.000 0.983 191 K CA 0.138 56.442 56.287 0.028 0.000 0.974 191 K CB 0.536 33.053 32.500 0.028 0.000 0.913 191 K HN 0.670 nan 8.250 nan 0.000 0.493 192 E N 1.726 121.947 120.200 0.035 0.000 2.209 192 E HA -0.241 4.135 4.350 0.043 0.000 0.196 192 E C 0.529 177.145 176.600 0.027 0.000 0.993 192 E CA 1.671 58.090 56.400 0.031 0.000 0.819 192 E CB -0.014 29.704 29.700 0.029 0.000 0.745 192 E HN 0.631 nan 8.360 nan 0.000 0.477 193 D N 0.069 120.487 120.400 0.031 0.000 2.342 193 D HA -0.054 4.612 4.640 0.043 0.000 0.221 193 D C 0.678 176.995 176.300 0.028 0.000 1.101 193 D CA 0.022 54.039 54.000 0.027 0.000 0.837 193 D CB 0.209 41.030 40.800 0.035 0.000 0.938 193 D HN 0.114 nan 8.370 nan 0.000 0.508 194 Q N 0.321 120.147 119.800 0.043 0.000 2.165 194 Q HA 0.099 4.464 4.340 0.043 0.000 0.245 194 Q C 1.072 177.110 176.000 0.063 0.000 0.841 194 Q CA 0.170 56.025 55.803 0.087 0.000 1.078 194 Q CB 0.686 29.515 28.738 0.152 0.000 1.169 194 Q HN 0.432 nan 8.270 nan 0.000 0.475 195 T N -2.551 112.003 114.554 -0.000 0.000 3.113 195 T HA -0.117 4.259 4.350 0.043 0.000 0.263 195 T C 1.479 176.142 174.700 -0.062 0.000 1.143 195 T CA 0.896 62.995 62.100 -0.003 0.000 1.090 195 T CB 0.004 68.873 68.868 0.000 0.000 0.922 195 T HN 0.502 nan 8.240 nan 0.000 0.521 196 E N 0.519 120.603 120.200 -0.193 0.000 2.209 196 E HA -0.228 4.147 4.350 0.043 0.000 0.196 196 E C 1.010 177.436 176.600 -0.290 0.000 0.993 196 E CA 1.029 57.254 56.400 -0.291 0.000 0.819 196 E CB -0.775 28.659 29.700 -0.443 0.000 0.745 196 E HN 0.648 nan 8.360 nan 0.000 0.477 197 Y N 0.781 121.119 120.300 0.064 0.000 2.632 197 Y HA 0.128 4.702 4.550 0.041 0.000 0.301 197 Y C 1.708 177.657 175.900 0.082 0.000 1.172 197 Y CA 0.365 58.533 58.100 0.113 0.000 1.328 197 Y CB -0.035 38.535 38.460 0.183 0.000 1.016 197 Y HN 0.051 nan 8.280 nan 0.000 0.529 198 L N -0.699 120.594 121.223 0.116 0.000 2.529 198 L HA 0.082 4.447 4.340 0.043 0.000 0.223 198 L C 0.411 177.318 176.870 0.061 0.000 1.113 198 L CA 0.230 55.120 54.840 0.083 0.000 0.861 198 L CB 0.121 42.211 42.059 0.051 0.000 1.012 198 L HN -0.020 nan 8.230 nan 0.000 0.461 199 E N 0.350 120.574 120.200 0.040 0.000 2.229 199 E HA -0.015 4.360 4.350 0.043 0.000 0.283 199 E C 0.856 177.478 176.600 0.036 0.000 1.030 199 E CA -0.057 56.355 56.400 0.020 0.000 0.836 199 E CB 1.371 31.062 29.700 -0.016 0.000 1.068 199 E HN 0.066 nan 8.360 nan 0.000 0.401 200 E N 4.289 124.510 120.200 0.034 0.000 2.049 200 E HA -0.318 4.058 4.350 0.043 0.000 0.198 200 E C 1.746 178.362 176.600 0.028 0.000 1.007 200 E CA 1.856 58.279 56.400 0.037 0.000 0.809 200 E CB 0.111 29.830 29.700 0.030 0.000 0.749 200 E HN 0.566 nan 8.360 nan 0.000 0.450 201 R N 0.009 120.517 120.500 0.014 0.000 2.115 201 R HA -0.121 4.245 4.340 0.043 0.000 0.230 201 R C 2.350 178.655 176.300 0.009 0.000 1.111 201 R CA 1.428 57.531 56.100 0.006 0.000 0.976 201 R CB -0.375 29.924 30.300 -0.002 0.000 0.870 201 R HN 0.000 nan 8.270 nan 0.000 0.445 202 R N 1.465 121.972 120.500 0.011 0.000 2.066 202 R HA 0.056 4.422 4.340 0.043 0.000 0.232 202 R C 2.124 178.468 176.300 0.073 0.000 1.131 202 R CA 1.508 57.621 56.100 0.022 0.000 0.955 202 R CB -0.485 29.802 30.300 -0.023 0.000 0.851 202 R HN 0.342 nan 8.270 nan 0.000 0.432 203 I N 0.458 121.081 120.570 0.089 0.000 2.226 203 I HA -0.272 3.924 4.170 0.043 0.000 0.245 203 I C 2.267 178.412 176.117 0.047 0.000 1.100 203 I CA 1.461 62.819 61.300 0.097 0.000 1.374 203 I CB -0.261 37.798 38.000 0.099 0.000 1.057 203 I HN 0.162 nan 8.210 nan 0.000 0.413 204 K N 0.598 121.016 120.400 0.030 0.000 2.009 204 K HA -0.279 4.067 4.320 0.043 0.000 0.210 204 K C 2.117 178.711 176.600 -0.010 0.000 1.049 204 K CA 1.989 58.280 56.287 0.007 0.000 0.929 204 K CB -0.230 32.271 32.500 0.002 0.000 0.714 204 K HN 0.283 nan 8.250 nan 0.000 0.440 205 E N 0.817 121.014 120.200 -0.006 0.000 2.065 205 E HA -0.260 4.116 4.350 0.043 0.000 0.201 205 E C 1.932 178.511 176.600 -0.035 0.000 1.016 205 E CA 1.778 58.165 56.400 -0.022 0.000 0.818 205 E CB -0.112 29.583 29.700 -0.009 0.000 0.749 205 E HN 0.287 nan 8.360 nan 0.000 0.453 206 I N 0.296 120.871 120.570 0.007 0.000 2.252 206 I HA -0.240 3.956 4.170 0.043 0.000 0.245 206 I C 2.462 178.568 176.117 -0.017 0.000 1.102 206 I CA 0.664 61.976 61.300 0.020 0.000 1.385 206 I CB -0.186 37.855 38.000 0.069 0.000 1.064 206 I HN 0.095 nan 8.210 nan 0.000 0.414 207 V N 1.046 120.945 119.914 -0.026 0.000 2.343 207 V HA -0.303 3.843 4.120 0.043 0.000 0.247 207 V C 2.538 178.583 176.094 -0.081 0.000 1.051 207 V CA 1.914 64.189 62.300 -0.041 0.000 1.036 207 V CB -0.642 31.164 31.823 -0.028 0.000 0.654 207 V HN 0.407 nan 8.190 nan 0.000 0.451 208 K N 0.188 120.533 120.400 -0.092 0.000 2.097 208 K HA -0.241 4.104 4.320 0.043 0.000 0.206 208 K C 2.289 178.784 176.600 -0.175 0.000 1.049 208 K CA 1.791 58.001 56.287 -0.129 0.000 0.933 208 K CB -0.124 32.316 32.500 -0.100 0.000 0.717 208 K HN 0.387 nan 8.250 nan 0.000 0.442 209 K N -0.907 119.371 120.400 -0.203 0.000 2.076 209 K HA -0.110 4.236 4.320 0.043 0.000 0.204 209 K C 1.296 177.650 176.600 -0.411 0.000 1.051 209 K CA 1.141 57.226 56.287 -0.335 0.000 0.949 209 K CB 0.161 32.394 32.500 -0.445 0.000 0.726 209 K HN 0.312 nan 8.250 nan 0.000 0.443 210 H N -1.619 117.408 119.070 -0.072 0.000 3.046 210 H HA 0.257 4.830 4.556 0.028 0.000 0.262 210 H C 0.310 175.597 175.328 -0.068 0.000 1.044 210 H CA 0.164 56.175 56.048 -0.062 0.000 1.209 210 H CB 1.366 31.086 29.762 -0.069 0.000 1.507 210 H HN 0.013 nan 8.280 nan 0.000 0.507 211 S N 0.482 116.181 115.700 -0.003 0.000 2.952 211 S HA 0.029 4.525 4.470 0.043 0.000 0.251 211 S C 1.617 176.155 174.600 -0.103 0.000 1.021 211 S CA -0.243 57.943 58.200 -0.023 0.000 1.067 211 S CB 1.346 64.537 63.200 -0.014 0.000 1.002 211 S HN 0.325 nan 8.310 nan 0.000 0.574 212 Q N 0.613 120.267 119.800 -0.242 0.000 2.181 212 Q HA -0.077 4.288 4.340 0.043 0.000 0.205 212 Q C 0.182 175.828 176.000 -0.589 0.000 0.980 212 Q CA 1.763 57.257 55.803 -0.515 0.000 0.862 212 Q CB -0.048 28.184 28.738 -0.844 0.000 0.905 212 Q HN 0.545 nan 8.270 nan 0.000 0.429 213 F N 0.068 120.019 119.950 0.001 0.000 2.639 213 F HA 0.275 4.820 4.527 0.031 0.000 0.302 213 F C 0.101 175.895 175.800 -0.011 0.000 1.097 213 F CA -0.774 57.221 58.000 -0.009 0.000 1.294 213 F CB 0.393 39.386 39.000 -0.012 0.000 1.027 213 F HN -0.048 nan 8.300 nan 0.000 0.550 214 I N 0.876 121.511 120.570 0.109 0.000 2.752 214 I HA -0.040 4.156 4.170 0.043 0.000 0.289 214 I C 1.621 177.766 176.117 0.045 0.000 1.197 214 I CA 0.288 61.648 61.300 0.099 0.000 1.432 214 I CB 0.022 38.085 38.000 0.105 0.000 1.359 214 I HN 0.259 nan 8.210 nan 0.000 0.571 215 G N 6.681 115.441 108.800 -0.066 0.000 3.424 215 G HA2 0.154 4.139 3.960 0.043 0.000 0.263 215 G HA3 0.154 4.139 3.960 0.043 0.000 0.263 215 G C -0.284 174.222 174.900 -0.657 0.000 1.310 215 G CA 0.099 45.006 45.100 -0.321 0.000 1.089 215 G HN 0.495 nan 8.290 nan 0.000 0.534 216 Y N -0.947 119.381 120.300 0.046 0.000 2.534 216 Y HA 0.423 4.998 4.550 0.042 0.000 0.345 216 Y C -2.301 173.633 175.900 0.057 0.000 1.031 216 Y CA -2.718 55.413 58.100 0.052 0.000 1.022 216 Y CB 1.996 40.484 38.460 0.047 0.000 1.292 216 Y HN -0.081 nan 8.280 nan 0.000 0.459 217 P HA 0.289 nan 4.420 nan 0.000 0.271 217 P C -0.708 176.684 177.300 0.154 0.000 1.220 217 P CA 0.216 63.401 63.100 0.141 0.000 0.768 217 P CB 0.680 32.451 31.700 0.119 0.000 0.848 218 I N 2.722 123.356 120.570 0.108 0.000 2.359 218 I HA 0.176 4.372 4.170 0.043 0.000 0.284 218 I C 0.083 176.255 176.117 0.092 0.000 1.018 218 I CA -0.258 61.102 61.300 0.101 0.000 1.173 218 I CB 1.127 39.169 38.000 0.071 0.000 1.326 218 I HN 0.162 nan 8.210 nan 0.000 0.462 219 T N 7.111 121.742 114.554 0.129 0.000 2.733 219 T HA 0.291 4.667 4.350 0.043 0.000 0.294 219 T C -0.238 174.609 174.700 0.245 0.000 0.956 219 T CA -0.365 61.829 62.100 0.157 0.000 0.987 219 T CB 1.066 70.039 68.868 0.176 0.000 0.920 219 T HN 0.209 nan 8.240 nan 0.000 0.470 220 L N 5.604 126.930 121.223 0.173 0.000 2.295 220 L HA 0.454 4.820 4.340 0.043 0.000 0.288 220 L C -0.824 176.202 176.870 0.260 0.000 1.079 220 L CA -0.523 54.432 54.840 0.192 0.000 0.830 220 L CB -0.772 41.348 42.059 0.103 0.000 1.200 220 L HN 0.401 nan 8.230 nan 0.000 0.438 221 F N 4.265 124.219 119.950 0.006 0.000 2.518 221 F HA 0.262 4.814 4.527 0.042 0.000 0.359 221 F C 0.674 176.479 175.800 0.007 0.000 1.118 221 F CA -0.123 57.879 58.000 0.003 0.000 1.287 221 F CB 0.634 39.637 39.000 0.006 0.000 1.132 221 F HN 0.175 nan 8.300 nan 0.000 0.587 222 V N 2.855 122.846 119.914 0.129 0.000 2.863 222 V HA 0.246 4.391 4.120 0.043 0.000 0.307 222 V C 0.326 176.475 176.094 0.091 0.000 1.061 222 V CA -0.999 61.348 62.300 0.079 0.000 1.024 222 V CB 1.393 33.228 31.823 0.021 0.000 1.049 222 V HN 0.654 nan 8.190 nan 0.000 0.471 223 E N 0.000 120.241 120.200 0.068 0.000 2.725 223 E HA 0.000 4.376 4.350 0.043 0.000 0.291 223 E CA 0.000 56.436 56.400 0.060 0.000 0.976 223 E CB 0.000 29.730 29.700 0.050 0.000 0.812 223 E HN 0.000 nan 8.360 nan 0.000 0.440