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 3k2z_1_A DATA FIRST_RESID 3 DATA SEQUENCE DLTERQRKVL LFIEEFIEKN GYPPSVREIA RRFRITPRGA LLHLIALEKK DATA SEQUENCE GYIERXXXKP RALRISKSIR NKIPLIGEIR AGEKREAIEY LEDYIEIPES DATA SEQUENCE FLSSGYDHFL LKVKGESMIE EHICDGDLVL VRRQDWAQNG DIVAAMVDGE DATA SEQUENCE VTLAKFYQRG DTVELRPANR EMSSMFFRAE KVKILGKVVG VFRKL 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.308 176.300 0.014 0.000 2.045 3 D CA 0.000 54.041 54.000 0.069 0.000 0.868 3 D CB 0.000 40.825 40.800 0.042 0.000 0.688 4 L N 2.446 123.628 121.223 -0.068 0.000 2.326 4 L HA 0.435 4.744 4.340 -0.052 0.000 0.278 4 L C 1.456 178.263 176.870 -0.104 0.000 1.092 4 L CA -0.582 54.162 54.840 -0.160 0.000 0.810 4 L CB 1.284 43.150 42.059 -0.321 0.000 1.153 4 L HN 0.486 nan 8.230 nan 0.000 0.439 5 T N -1.848 112.650 114.554 -0.093 0.000 2.748 5 T HA 0.061 4.380 4.350 -0.052 0.000 0.304 5 T C 1.062 175.702 174.700 -0.099 0.000 1.041 5 T CA -0.702 61.355 62.100 -0.071 0.000 1.033 5 T CB 1.055 69.891 68.868 -0.053 0.000 0.995 5 T HN 0.532 nan 8.240 nan 0.000 0.536 6 E N 0.503 120.661 120.200 -0.070 0.000 2.058 6 E HA -0.165 4.153 4.350 -0.052 0.000 0.194 6 E C 2.206 178.730 176.600 -0.128 0.000 0.997 6 E CA 1.246 57.605 56.400 -0.069 0.000 0.801 6 E CB -0.346 29.333 29.700 -0.034 0.000 0.746 6 E HN 0.645 nan 8.360 nan 0.000 0.450 7 R N 1.332 121.734 120.500 -0.163 0.000 2.081 7 R HA -0.101 4.208 4.340 -0.052 0.000 0.235 7 R C 2.195 178.226 176.300 -0.448 0.000 1.131 7 R CA 1.655 57.570 56.100 -0.308 0.000 0.960 7 R CB -0.463 29.661 30.300 -0.294 0.000 0.856 7 R HN 0.198 nan 8.270 nan 0.000 0.436 8 Q N -0.475 119.127 119.800 -0.330 0.000 2.084 8 Q HA -0.156 4.153 4.340 -0.052 0.000 0.202 8 Q C 2.175 177.997 176.000 -0.297 0.000 0.978 8 Q CA 1.850 57.462 55.803 -0.317 0.000 0.844 8 Q CB -0.227 28.387 28.738 -0.207 0.000 0.898 8 Q HN 0.298 nan 8.270 nan 0.000 0.426 9 R N 1.155 121.502 120.500 -0.255 0.000 2.083 9 R HA -0.167 4.142 4.340 -0.052 0.000 0.237 9 R C 1.854 178.065 176.300 -0.148 0.000 1.137 9 R CA 1.602 57.567 56.100 -0.225 0.000 0.951 9 R CB 0.079 30.256 30.300 -0.205 0.000 0.851 9 R HN 0.075 nan 8.270 nan 0.000 0.434 10 K N -0.268 120.048 120.400 -0.140 0.000 2.057 10 K HA -0.068 4.221 4.320 -0.052 0.000 0.206 10 K C 2.023 178.643 176.600 0.033 0.000 1.050 10 K CA 1.401 57.681 56.287 -0.011 0.000 0.935 10 K CB 0.034 32.545 32.500 0.018 0.000 0.715 10 K HN 0.048 nan 8.250 nan 0.000 0.439 11 V N 1.616 121.337 119.914 -0.320 0.000 2.343 11 V HA -0.233 3.856 4.120 -0.052 0.000 0.247 11 V C 2.167 178.300 176.094 0.064 0.000 1.051 11 V CA 1.387 63.534 62.300 -0.256 0.000 1.036 11 V CB -0.364 31.135 31.823 -0.541 0.000 0.654 11 V HN 0.255 nan 8.190 nan 0.000 0.451 12 L N -0.363 120.835 121.223 -0.042 0.000 2.046 12 L HA -0.120 4.189 4.340 -0.052 0.000 0.208 12 L C 2.179 179.083 176.870 0.056 0.000 1.077 12 L CA 1.820 56.656 54.840 -0.006 0.000 0.747 12 L CB -0.562 41.432 42.059 -0.109 0.000 0.896 12 L HN 0.199 nan 8.230 nan 0.000 0.432 13 L N -1.677 119.586 121.223 0.067 0.000 2.083 13 L HA -0.237 4.072 4.340 -0.052 0.000 0.209 13 L C 2.450 179.417 176.870 0.162 0.000 1.083 13 L CA 1.487 56.386 54.840 0.098 0.000 0.752 13 L CB -0.711 41.407 42.059 0.098 0.000 0.899 13 L HN 0.335 nan 8.230 nan 0.000 0.433 14 F N 0.872 120.906 119.950 0.140 0.000 2.095 14 F HA -0.238 4.259 4.527 -0.051 0.000 0.298 14 F C 2.230 178.123 175.800 0.156 0.000 1.104 14 F CA 1.527 59.629 58.000 0.171 0.000 1.232 14 F CB -0.198 38.974 39.000 0.288 0.000 0.987 14 F HN -0.105 nan 8.300 nan 0.000 0.475 15 I N 0.450 121.039 120.570 0.032 0.000 2.179 15 I HA -0.288 3.851 4.170 -0.052 0.000 0.242 15 I C 2.361 178.436 176.117 -0.071 0.000 1.088 15 I CA 1.778 63.026 61.300 -0.088 0.000 1.357 15 I CB -0.652 37.376 38.000 0.046 0.000 1.051 15 I HN 0.208 nan 8.210 nan 0.000 0.409 16 E N 0.653 120.846 120.200 -0.012 0.000 2.077 16 E HA -0.247 4.072 4.350 -0.052 0.000 0.193 16 E C 2.093 178.676 176.600 -0.028 0.000 0.989 16 E CA 1.315 57.714 56.400 -0.000 0.000 0.800 16 E CB -0.145 29.569 29.700 0.023 0.000 0.746 16 E HN 0.561 nan 8.360 nan 0.000 0.452 17 E N 0.137 120.307 120.200 -0.049 0.000 2.106 17 E HA -0.154 4.164 4.350 -0.052 0.000 0.192 17 E C 1.858 178.373 176.600 -0.142 0.000 0.984 17 E CA 0.555 56.914 56.400 -0.069 0.000 0.806 17 E CB -0.165 29.518 29.700 -0.029 0.000 0.750 17 E HN 0.193 nan 8.360 nan 0.000 0.458 18 F N 1.478 121.181 119.950 -0.411 0.000 2.134 18 F HA -0.197 4.299 4.527 -0.052 0.000 0.299 18 F C 2.032 177.638 175.800 -0.322 0.000 1.097 18 F CA 1.297 59.029 58.000 -0.446 0.000 1.264 18 F CB 0.003 38.589 39.000 -0.690 0.000 1.001 18 F HN -0.096 nan 8.300 nan 0.000 0.479 19 I N 0.157 120.739 120.570 0.019 0.000 2.226 19 I HA -0.265 3.873 4.170 -0.052 0.000 0.245 19 I C 2.291 178.331 176.117 -0.128 0.000 1.100 19 I CA 1.158 62.437 61.300 -0.035 0.000 1.374 19 I CB -0.543 37.471 38.000 0.023 0.000 1.057 19 I HN 0.123 nan 8.210 nan 0.000 0.413 20 E N 0.823 120.958 120.200 -0.108 0.000 2.110 20 E HA -0.265 4.053 4.350 -0.052 0.000 0.193 20 E C 2.049 178.556 176.600 -0.155 0.000 0.988 20 E CA 1.298 57.639 56.400 -0.098 0.000 0.804 20 E CB -0.199 29.466 29.700 -0.058 0.000 0.745 20 E HN 0.334 nan 8.360 nan 0.000 0.458 21 K N 0.745 121.001 120.400 -0.241 0.000 2.076 21 K HA 0.013 4.301 4.320 -0.052 0.000 0.204 21 K C 1.552 177.935 176.600 -0.362 0.000 1.051 21 K CA 1.159 57.276 56.287 -0.284 0.000 0.949 21 K CB 0.135 32.432 32.500 -0.338 0.000 0.726 21 K HN -0.034 nan 8.250 nan 0.000 0.443 22 N N -1.058 117.308 118.700 -0.557 0.000 2.414 22 N HA 0.082 4.791 4.740 -0.052 0.000 0.177 22 N C 0.458 175.661 175.510 -0.512 0.000 1.062 22 N CA 0.970 53.603 53.050 -0.695 0.000 0.890 22 N CB 0.968 38.641 38.487 -1.357 0.000 1.070 22 N HN 0.388 nan 8.380 nan 0.000 0.454 23 G N 0.988 109.582 108.800 -0.344 0.000 2.136 23 G HA2 -0.249 3.680 3.960 -0.052 0.000 0.242 23 G HA3 -0.249 3.680 3.960 -0.052 0.000 0.242 23 G C -0.378 174.550 174.900 0.047 0.000 0.989 23 G CA 0.838 45.874 45.100 -0.106 0.000 0.682 23 G HN 0.516 nan 8.290 nan 0.000 0.522 24 Y N -3.665 116.677 120.300 0.069 0.000 2.677 24 Y HA 0.724 5.243 4.550 -0.051 0.000 0.334 24 Y C -3.120 172.928 175.900 0.247 0.000 1.196 24 Y CA -2.932 55.242 58.100 0.123 0.000 1.059 24 Y CB 0.125 38.652 38.460 0.112 0.000 1.315 24 Y HN 0.069 nan 8.280 nan 0.000 0.455 25 P HA 0.287 nan 4.420 nan 0.000 0.274 25 P C -2.672 174.675 177.300 0.077 0.000 1.237 25 P CA -1.329 61.894 63.100 0.205 0.000 0.793 25 P CB 0.519 32.287 31.700 0.113 0.000 0.977 26 P HA 0.045 nan 4.420 nan 0.000 0.274 26 P C -0.305 176.849 177.300 -0.243 0.000 1.237 26 P CA -0.054 62.504 63.100 -0.904 0.000 0.793 26 P CB 0.504 31.556 31.700 -1.079 0.000 0.977 27 S N 0.308 115.927 115.700 -0.135 0.000 2.645 27 S HA 0.151 4.590 4.470 -0.052 0.000 0.266 27 S C 1.508 176.106 174.600 -0.004 0.000 1.258 27 S CA -0.667 57.518 58.200 -0.025 0.000 0.990 27 S CB 0.051 63.258 63.200 0.012 0.000 0.967 27 S HN 0.215 nan 8.310 nan 0.000 0.556 28 V N 1.552 121.476 119.914 0.017 0.000 2.324 28 V HA -0.217 3.872 4.120 -0.052 0.000 0.250 28 V C 2.886 179.000 176.094 0.034 0.000 1.060 28 V CA 2.477 64.796 62.300 0.032 0.000 1.042 28 V CB -1.236 30.602 31.823 0.024 0.000 0.650 28 V HN 0.984 nan 8.190 nan 0.000 0.450 29 R N 0.170 120.686 120.500 0.026 0.000 2.105 29 R HA -0.216 4.092 4.340 -0.052 0.000 0.239 29 R C 2.210 178.527 176.300 0.029 0.000 1.135 29 R CA 2.070 58.186 56.100 0.027 0.000 0.967 29 R CB -0.237 30.079 30.300 0.027 0.000 0.861 29 R HN 0.627 nan 8.270 nan 0.000 0.442 30 E N 0.231 120.452 120.200 0.036 0.000 2.072 30 E HA -0.153 4.166 4.350 -0.052 0.000 0.191 30 E C 2.012 178.629 176.600 0.029 0.000 0.985 30 E CA 1.526 57.960 56.400 0.057 0.000 0.801 30 E CB -0.070 29.658 29.700 0.047 0.000 0.750 30 E HN 0.412 nan 8.360 nan 0.000 0.452 31 I N 1.050 121.661 120.570 0.068 0.000 2.226 31 I HA -0.278 3.860 4.170 -0.052 0.000 0.245 31 I C 2.504 178.640 176.117 0.032 0.000 1.100 31 I CA 0.943 62.272 61.300 0.049 0.000 1.374 31 I CB -0.309 37.800 38.000 0.182 0.000 1.057 31 I HN 0.099 nan 8.210 nan 0.000 0.413 32 A N 0.926 123.772 122.820 0.043 0.000 1.902 32 A HA -0.201 4.088 4.320 -0.052 0.000 0.217 32 A C 2.403 179.982 177.584 -0.009 0.000 1.181 32 A CA 1.474 53.538 52.037 0.044 0.000 0.623 32 A CB -0.542 18.478 19.000 0.034 0.000 0.818 32 A HN 0.308 nan 8.150 nan 0.000 0.443 33 R N -1.078 119.395 120.500 -0.045 0.000 2.073 33 R HA -0.160 4.149 4.340 -0.052 0.000 0.234 33 R C 2.466 178.657 176.300 -0.182 0.000 1.134 33 R CA 1.670 57.725 56.100 -0.075 0.000 0.952 33 R CB -0.312 29.963 30.300 -0.042 0.000 0.850 33 R HN 0.481 nan 8.270 nan 0.000 0.433 34 R N 0.615 120.900 120.500 -0.359 0.000 2.091 34 R HA -0.121 4.188 4.340 -0.052 0.000 0.238 34 R C 1.254 177.097 176.300 -0.761 0.000 1.136 34 R CA 1.722 57.390 56.100 -0.720 0.000 0.959 34 R CB -0.412 29.005 30.300 -1.472 0.000 0.856 34 R HN 0.160 nan 8.270 nan 0.000 0.437 35 F N 0.413 120.221 119.950 -0.238 0.000 2.727 35 F HA 0.380 4.875 4.527 -0.053 0.000 0.302 35 F C 0.170 175.919 175.800 -0.086 0.000 1.097 35 F CA -0.075 57.830 58.000 -0.157 0.000 1.330 35 F CB 0.204 39.110 39.000 -0.156 0.000 1.084 35 F HN -0.053 nan 8.300 nan 0.000 0.578 36 R N 1.221 121.732 120.500 0.019 0.000 3.336 36 R HA -0.180 4.129 4.340 -0.052 0.000 0.260 36 R C -0.529 175.798 176.300 0.046 0.000 1.032 36 R CA 0.796 56.906 56.100 0.016 0.000 0.693 36 R CB -2.652 27.649 30.300 0.002 0.000 1.134 36 R HN 0.497 nan 8.270 nan 0.000 0.433 37 I N -4.154 116.453 120.570 0.062 0.000 3.145 37 I HA 0.563 4.702 4.170 -0.052 0.000 0.313 37 I C 0.815 176.953 176.117 0.035 0.000 1.122 37 I CA -1.115 60.219 61.300 0.056 0.000 0.987 37 I CB 2.013 40.065 38.000 0.087 0.000 1.236 37 I HN 0.042 nan 8.210 nan 0.000 0.453 38 T N -0.609 113.957 114.554 0.019 0.000 2.856 38 T HA 0.277 4.596 4.350 -0.052 0.000 0.306 38 T C -1.886 172.822 174.700 0.013 0.000 1.062 38 T CA -1.036 61.070 62.100 0.010 0.000 1.083 38 T CB 0.645 69.512 68.868 -0.001 0.000 0.984 38 T HN 0.513 nan 8.240 nan 0.000 0.542 39 P HA -0.100 nan 4.420 nan 0.000 0.216 39 P C 1.726 179.027 177.300 0.002 0.000 1.150 39 P CA 0.950 64.057 63.100 0.013 0.000 0.843 39 P CB 0.032 31.738 31.700 0.010 0.000 0.787 40 R N -0.406 120.088 120.500 -0.010 0.000 2.083 40 R HA -0.108 4.201 4.340 -0.052 0.000 0.237 40 R C 2.401 178.672 176.300 -0.049 0.000 1.137 40 R CA 1.965 58.050 56.100 -0.025 0.000 0.951 40 R CB -1.246 29.039 30.300 -0.025 0.000 0.851 40 R HN 0.179 nan 8.270 nan 0.000 0.434 41 G N -0.172 108.598 108.800 -0.051 0.000 2.440 41 G HA2 -0.294 3.634 3.960 -0.052 0.000 0.218 41 G HA3 -0.294 3.634 3.960 -0.052 0.000 0.218 41 G C 1.477 176.311 174.900 -0.111 0.000 1.154 41 G CA 0.857 45.896 45.100 -0.100 0.000 0.767 41 G HN 0.491 nan 8.290 nan 0.000 0.552 42 A N 0.364 123.186 122.820 0.003 0.000 1.902 42 A HA 0.073 4.362 4.320 -0.052 0.000 0.217 42 A C 2.351 179.956 177.584 0.036 0.000 1.181 42 A CA 1.639 53.721 52.037 0.075 0.000 0.623 42 A CB -0.465 18.588 19.000 0.088 0.000 0.818 42 A HN 0.424 nan 8.150 nan 0.000 0.443 43 L N -0.898 120.325 121.223 -0.000 0.000 2.079 43 L HA -0.121 4.187 4.340 -0.052 0.000 0.210 43 L C 2.211 179.062 176.870 -0.032 0.000 1.081 43 L CA 1.682 56.519 54.840 -0.005 0.000 0.752 43 L CB -0.563 41.490 42.059 -0.010 0.000 0.896 43 L HN 0.329 nan 8.230 nan 0.000 0.433 44 L N -0.945 120.220 121.223 -0.098 0.000 2.046 44 L HA -0.239 4.070 4.340 -0.052 0.000 0.208 44 L C 2.605 179.388 176.870 -0.145 0.000 1.077 44 L CA 1.759 56.511 54.840 -0.148 0.000 0.747 44 L CB -0.860 41.062 42.059 -0.229 0.000 0.896 44 L HN 0.408 nan 8.230 nan 0.000 0.432 45 H N -0.862 118.174 119.070 -0.056 0.000 2.353 45 H HA -0.095 4.430 4.556 -0.052 0.000 0.300 45 H C 2.358 177.656 175.328 -0.050 0.000 1.090 45 H CA 1.716 57.717 56.048 -0.077 0.000 1.327 45 H CB -0.326 29.356 29.762 -0.133 0.000 1.383 45 H HN 0.321 nan 8.280 nan 0.000 0.508 46 L N 0.219 121.497 121.223 0.091 0.000 2.042 46 L HA -0.195 4.114 4.340 -0.052 0.000 0.210 46 L C 2.580 179.475 176.870 0.042 0.000 1.076 46 L CA 1.161 56.036 54.840 0.058 0.000 0.749 46 L CB -0.445 41.643 42.059 0.048 0.000 0.893 46 L HN 0.186 nan 8.230 nan 0.000 0.432 47 I N -0.368 120.216 120.570 0.023 0.000 2.252 47 I HA -0.251 3.888 4.170 -0.052 0.000 0.245 47 I C 2.786 178.918 176.117 0.024 0.000 1.102 47 I CA 1.057 62.366 61.300 0.015 0.000 1.385 47 I CB -0.421 37.577 38.000 -0.003 0.000 1.064 47 I HN 0.190 nan 8.210 nan 0.000 0.414 48 A N 0.993 123.827 122.820 0.024 0.000 1.902 48 A HA -0.148 4.140 4.320 -0.052 0.000 0.217 48 A C 2.293 179.911 177.584 0.057 0.000 1.181 48 A CA 1.338 53.395 52.037 0.034 0.000 0.623 48 A CB -0.843 18.177 19.000 0.033 0.000 0.818 48 A HN 0.364 nan 8.150 nan 0.000 0.443 49 L N -0.766 120.492 121.223 0.058 0.000 2.083 49 L HA -0.219 4.090 4.340 -0.052 0.000 0.209 49 L C 2.662 179.615 176.870 0.139 0.000 1.083 49 L CA 1.827 56.720 54.840 0.089 0.000 0.752 49 L CB -0.462 41.628 42.059 0.052 0.000 0.899 49 L HN 0.595 nan 8.230 nan 0.000 0.433 50 E N 0.481 120.732 120.200 0.086 0.000 2.077 50 E HA -0.245 4.074 4.350 -0.052 0.000 0.193 50 E C 2.170 178.806 176.600 0.060 0.000 0.989 50 E CA 1.140 57.580 56.400 0.067 0.000 0.800 50 E CB 0.144 29.870 29.700 0.043 0.000 0.746 50 E HN 0.367 nan 8.360 nan 0.000 0.452 51 K N 0.280 120.714 120.400 0.057 0.000 2.063 51 K HA -0.137 4.152 4.320 -0.052 0.000 0.208 51 K C 1.949 178.584 176.600 0.058 0.000 1.048 51 K CA 1.379 57.693 56.287 0.046 0.000 0.928 51 K CB 0.031 32.554 32.500 0.039 0.000 0.713 51 K HN 0.025 nan 8.250 nan 0.000 0.442 52 K N -0.786 119.683 120.400 0.114 0.000 2.487 52 K HA 0.030 4.319 4.320 -0.052 0.000 0.192 52 K C 0.766 177.397 176.600 0.052 0.000 1.027 52 K CA 0.559 56.940 56.287 0.156 0.000 1.054 52 K CB 0.646 33.334 32.500 0.313 0.000 0.824 52 K HN 0.371 nan 8.250 nan 0.000 0.510 53 G N 0.737 109.554 108.800 0.028 0.000 2.141 53 G HA2 -0.286 3.643 3.960 -0.052 0.000 0.242 53 G HA3 -0.286 3.643 3.960 -0.052 0.000 0.242 53 G C 0.403 175.201 174.900 -0.169 0.000 0.982 53 G CA 0.005 45.048 45.100 -0.096 0.000 0.662 53 G HN 0.338 nan 8.290 nan 0.000 0.527 54 Y N 0.208 120.505 120.300 -0.006 0.000 2.397 54 Y HA 0.400 4.918 4.550 -0.053 0.000 0.292 54 Y C 1.918 177.817 175.900 -0.001 0.000 1.115 54 Y CA 1.138 59.234 58.100 -0.007 0.000 1.208 54 Y CB 0.274 38.726 38.460 -0.012 0.000 1.046 54 Y HN 0.624 nan 8.280 nan 0.000 0.552 55 I N -2.690 117.967 120.570 0.144 0.000 3.042 55 I HA 0.563 4.701 4.170 -0.052 0.000 0.310 55 I C -0.921 175.228 176.117 0.053 0.000 1.117 55 I CA -1.186 60.166 61.300 0.086 0.000 1.003 55 I CB 2.643 40.693 38.000 0.083 0.000 1.228 55 I HN -0.231 nan 8.210 nan 0.000 0.443 56 E N 3.148 123.372 120.200 0.039 0.000 2.210 56 E HA 0.571 4.889 4.350 -0.052 0.000 0.266 56 E C -1.239 175.379 176.600 0.030 0.000 0.883 56 E CA -0.746 55.671 56.400 0.028 0.000 0.761 56 E CB 2.044 31.755 29.700 0.019 0.000 1.156 56 E HN 0.664 nan 8.360 nan 0.000 0.412 62 P HA 0.082 nan 4.420 nan 0.000 0.267 62 P C -0.704 176.606 177.300 0.016 0.000 1.201 62 P CA 0.271 63.378 63.100 0.010 0.000 0.775 62 P CB 0.333 32.037 31.700 0.007 0.000 0.854 63 R N -0.922 119.593 120.500 0.026 0.000 3.953 63 R HA -0.201 4.108 4.340 -0.052 0.000 0.340 63 R C 0.004 176.334 176.300 0.050 0.000 1.195 63 R CA 0.784 56.912 56.100 0.047 0.000 0.929 63 R CB -2.542 27.800 30.300 0.069 0.000 1.402 63 R HN 0.561 nan 8.270 nan 0.000 0.540 64 A N 1.483 124.324 122.820 0.034 0.000 2.915 64 A HA 0.490 4.779 4.320 -0.052 0.000 0.292 64 A C 0.020 177.625 177.584 0.035 0.000 1.632 64 A CA -0.020 52.036 52.037 0.033 0.000 1.337 64 A CB 0.136 19.149 19.000 0.023 0.000 1.111 64 A HN 0.265 nan 8.150 nan 0.000 0.569 65 L N 2.609 123.858 121.223 0.045 0.000 2.505 65 L HA 0.592 4.901 4.340 -0.052 0.000 0.266 65 L C -0.885 176.014 176.870 0.048 0.000 0.954 65 L CA -0.516 54.350 54.840 0.044 0.000 0.852 65 L CB 1.652 43.737 42.059 0.044 0.000 1.282 65 L HN 0.674 nan 8.230 nan 0.000 0.403 66 R N 5.457 125.983 120.500 0.043 0.000 2.686 66 R HA 0.556 4.865 4.340 -0.052 0.000 0.286 66 R C -1.099 175.226 176.300 0.042 0.000 0.969 66 R CA -1.068 55.056 56.100 0.041 0.000 0.898 66 R CB 2.493 32.812 30.300 0.033 0.000 1.183 66 R HN 0.417 nan 8.270 nan 0.000 0.456 67 I N 2.306 122.902 120.570 0.043 0.000 2.436 67 I HA 0.032 4.170 4.170 -0.052 0.000 0.289 67 I C 0.962 177.100 176.117 0.035 0.000 1.083 67 I CA 0.471 61.801 61.300 0.049 0.000 1.372 67 I CB 1.057 39.087 38.000 0.049 0.000 1.408 67 I HN 0.688 nan 8.210 nan 0.000 0.516 68 S N 4.660 120.379 115.700 0.031 0.000 2.483 68 S HA 0.047 4.486 4.470 -0.052 0.000 0.221 68 S C 0.751 175.332 174.600 -0.030 0.000 1.030 68 S CA 0.428 58.626 58.200 -0.003 0.000 0.925 68 S CB 0.192 63.381 63.200 -0.019 0.000 0.795 68 S HN 0.550 nan 8.310 nan 0.000 0.511 69 K N 1.795 122.188 120.400 -0.012 0.000 2.668 69 K HA 0.375 4.664 4.320 -0.052 0.000 0.246 69 K C -0.841 175.822 176.600 0.105 0.000 0.976 69 K CA -0.125 56.145 56.287 -0.029 0.000 0.902 69 K CB 1.433 33.778 32.500 -0.258 0.000 1.172 69 K HN -0.046 nan 8.250 nan 0.000 0.452 70 S N 3.868 119.610 115.700 0.069 0.000 2.565 70 S HA 0.337 4.775 4.470 -0.052 0.000 0.276 70 S C 0.943 175.593 174.600 0.085 0.000 1.326 70 S CA -0.580 57.667 58.200 0.078 0.000 1.045 70 S CB 0.140 63.367 63.200 0.044 0.000 0.918 70 S HN 0.635 nan 8.310 nan 0.000 0.505 71 I N 2.094 122.705 120.570 0.069 0.000 4.081 71 I HA 0.429 4.567 4.170 -0.052 0.000 0.333 71 I C 1.588 177.713 176.117 0.013 0.000 1.413 71 I CA -0.419 60.897 61.300 0.026 0.000 1.110 71 I CB 0.087 38.068 38.000 -0.031 0.000 1.082 71 I HN 0.481 nan 8.210 nan 0.000 0.402 72 R N 1.469 121.989 120.500 0.033 0.000 2.120 72 R HA -0.014 4.294 4.340 -0.052 0.000 0.234 72 R C 0.851 177.186 176.300 0.059 0.000 1.123 72 R CA 1.395 57.524 56.100 0.048 0.000 0.975 72 R CB -0.148 30.182 30.300 0.049 0.000 0.866 72 R HN 0.443 nan 8.270 nan 0.000 0.446 73 N N 0.362 119.087 118.700 0.041 0.000 2.268 73 N HA 0.001 4.709 4.740 -0.052 0.000 0.204 73 N C -0.639 174.894 175.510 0.038 0.000 1.124 73 N CA 0.380 53.449 53.050 0.032 0.000 0.838 73 N CB 0.544 39.038 38.487 0.010 0.000 0.994 73 N HN -0.097 nan 8.380 nan 0.000 0.489 74 K N 1.496 121.930 120.400 0.057 0.000 2.250 74 K HA 0.199 4.488 4.320 -0.052 0.000 0.285 74 K C -0.185 176.550 176.600 0.224 0.000 1.097 74 K CA -0.262 56.085 56.287 0.099 0.000 0.913 74 K CB 0.836 33.347 32.500 0.019 0.000 1.179 74 K HN -0.036 nan 8.250 nan 0.000 0.462 75 I N 6.035 126.734 120.570 0.216 0.000 2.353 75 I HA 0.216 4.355 4.170 -0.052 0.000 0.293 75 I C -1.998 174.260 176.117 0.235 0.000 0.992 75 I CA -3.334 58.106 61.300 0.234 0.000 1.268 75 I CB 0.960 39.047 38.000 0.145 0.000 1.387 75 I HN 0.181 nan 8.210 nan 0.000 0.478 76 P HA 0.093 nan 4.420 nan 0.000 0.271 76 P C -0.557 176.742 177.300 -0.002 0.000 1.220 76 P CA -0.468 62.559 63.100 -0.123 0.000 0.768 76 P CB 1.133 32.767 31.700 -0.110 0.000 0.848 77 L N 5.711 126.883 121.223 -0.085 0.000 2.260 77 L HA 0.329 4.638 4.340 -0.052 0.000 0.289 77 L C -0.513 176.355 176.870 -0.004 0.000 1.057 77 L CA -0.326 54.518 54.840 0.008 0.000 0.811 77 L CB -0.170 41.887 42.059 -0.004 0.000 1.184 77 L HN 0.180 nan 8.230 nan 0.000 0.429 78 I N 5.151 125.770 120.570 0.082 0.000 2.392 78 I HA 0.421 4.560 4.170 -0.052 0.000 0.295 78 I C 0.978 177.137 176.117 0.069 0.000 0.985 78 I CA -0.156 61.174 61.300 0.050 0.000 1.221 78 I CB 0.857 38.869 38.000 0.020 0.000 1.366 78 I HN 0.735 nan 8.210 nan 0.000 0.467 79 G N 5.829 114.662 108.800 0.055 0.000 2.593 79 G HA2 0.094 4.023 3.960 -0.052 0.000 0.212 79 G HA3 0.094 4.023 3.960 -0.052 0.000 0.212 79 G C 0.211 175.131 174.900 0.034 0.000 1.934 79 G CA -0.054 45.072 45.100 0.042 0.000 0.861 79 G HN 0.511 nan 8.290 nan 0.000 0.629 80 E N 0.494 120.699 120.200 0.009 0.000 2.373 80 E HA 0.386 4.705 4.350 -0.052 0.000 0.267 80 E C -0.546 176.097 176.600 0.071 0.000 1.032 80 E CA 0.235 56.607 56.400 -0.046 0.000 0.889 80 E CB 1.785 31.313 29.700 -0.286 0.000 0.984 80 E HN 0.232 nan 8.360 nan 0.000 0.425 81 I N 2.653 123.245 120.570 0.038 0.000 2.533 81 I HA 0.349 4.487 4.170 -0.052 0.000 0.290 81 I C 0.185 176.330 176.117 0.047 0.000 1.056 81 I CA -0.619 60.722 61.300 0.067 0.000 1.057 81 I CB 1.784 39.786 38.000 0.005 0.000 1.240 81 I HN 0.128 nan 8.210 nan 0.000 0.423 82 R N 3.388 123.944 120.500 0.093 0.000 2.832 82 R HA 0.807 5.115 4.340 -0.052 0.000 0.271 82 R C -0.642 175.680 176.300 0.035 0.000 0.996 82 R CA -0.954 55.182 56.100 0.060 0.000 0.977 82 R CB 2.119 32.486 30.300 0.111 0.000 1.168 82 R HN 0.687 nan 8.270 nan 0.000 0.482 83 A N 1.043 123.873 122.820 0.017 0.000 2.269 83 A HA 0.548 4.837 4.320 -0.052 0.000 0.302 83 A C 0.246 177.836 177.584 0.011 0.000 1.266 83 A CA -0.211 51.829 52.037 0.005 0.000 0.894 83 A CB 0.616 19.613 19.000 -0.005 0.000 1.147 83 A HN 0.818 nan 8.150 nan 0.000 0.537 84 G N 0.991 109.795 108.800 0.007 0.000 2.773 84 G HA2 0.447 4.376 3.960 -0.052 0.000 0.186 84 G HA3 0.447 4.376 3.960 -0.052 0.000 0.186 84 G C -0.216 174.685 174.900 0.002 0.000 1.411 84 G CA -0.654 44.450 45.100 0.006 0.000 1.054 84 G HN 0.748 nan 8.290 nan 0.000 0.579 85 E N 0.725 120.925 120.200 -0.001 0.000 2.465 85 E HA 0.115 4.434 4.350 -0.052 0.000 0.260 85 E C -0.242 176.357 176.600 -0.002 0.000 0.980 85 E CA 0.377 56.777 56.400 -0.001 0.000 0.927 85 E CB 0.408 30.107 29.700 -0.002 0.000 0.934 85 E HN 0.418 nan 8.360 nan 0.000 0.459 86 K N 2.578 122.979 120.400 0.001 0.000 3.020 86 K HA -0.300 3.989 4.320 -0.052 0.000 0.266 86 K C -0.170 176.430 176.600 -0.001 0.000 1.067 86 K CA 0.891 57.179 56.287 0.002 0.000 0.780 86 K CB -1.136 31.365 32.500 0.002 0.000 1.220 86 K HN 0.684 nan 8.250 nan 0.000 0.483 87 R N -1.306 119.193 120.500 -0.002 0.000 3.863 87 R HA -0.194 4.115 4.340 -0.052 0.000 0.313 87 R C -0.668 175.626 176.300 -0.011 0.000 1.202 87 R CA 1.402 57.498 56.100 -0.007 0.000 0.852 87 R CB -1.550 28.745 30.300 -0.008 0.000 1.292 87 R HN 0.512 nan 8.270 nan 0.000 0.519 88 E N 0.634 120.827 120.200 -0.012 0.000 2.502 88 E HA 0.144 4.463 4.350 -0.052 0.000 0.261 88 E C 0.397 176.982 176.600 -0.025 0.000 0.974 88 E CA 0.452 56.841 56.400 -0.020 0.000 0.936 88 E CB 0.456 30.143 29.700 -0.020 0.000 0.926 88 E HN 0.340 nan 8.360 nan 0.000 0.459 89 A N 4.802 127.598 122.820 -0.039 0.000 2.404 89 A HA 0.176 4.465 4.320 -0.052 0.000 0.273 89 A C -0.207 177.343 177.584 -0.056 0.000 1.144 89 A CA -0.387 51.620 52.037 -0.049 0.000 0.806 89 A CB 0.103 19.055 19.000 -0.079 0.000 1.080 89 A HN 0.398 nan 8.150 nan 0.000 0.509 90 I N 3.157 123.713 120.570 -0.023 0.000 2.297 90 I HA 0.230 4.369 4.170 -0.052 0.000 0.291 90 I C 0.304 176.416 176.117 -0.009 0.000 1.033 90 I CA 0.002 61.279 61.300 -0.038 0.000 1.253 90 I CB 0.324 38.335 38.000 0.019 0.000 1.396 90 I HN 0.683 nan 8.210 nan 0.000 0.476 91 E N 5.827 125.957 120.200 -0.117 0.000 2.191 91 E HA 0.355 4.674 4.350 -0.052 0.000 0.278 91 E C -1.359 175.153 176.600 -0.147 0.000 0.972 91 E CA -0.547 55.805 56.400 -0.080 0.000 0.804 91 E CB 1.575 31.166 29.700 -0.181 0.000 1.110 91 E HN 0.346 nan 8.360 nan 0.000 0.394 92 Y N 2.377 122.628 120.300 -0.083 0.000 2.491 92 Y HA 0.188 4.706 4.550 -0.053 0.000 0.334 92 Y C -0.113 175.742 175.900 -0.074 0.000 0.969 92 Y CA -0.957 57.105 58.100 -0.064 0.000 1.241 92 Y CB 0.709 39.142 38.460 -0.045 0.000 1.105 92 Y HN 0.410 nan 8.280 nan 0.000 0.503 93 L N 3.439 124.646 121.223 -0.027 0.000 2.410 93 L HA 0.138 4.446 4.340 -0.052 0.000 0.273 93 L C 0.608 177.445 176.870 -0.054 0.000 1.152 93 L CA 0.823 55.611 54.840 -0.086 0.000 0.855 93 L CB 0.666 42.630 42.059 -0.158 0.000 1.129 93 L HN 0.662 nan 8.230 nan 0.000 0.463 94 E N 1.846 122.004 120.200 -0.071 0.000 2.330 94 E HA 0.156 4.475 4.350 -0.052 0.000 0.200 94 E C -0.424 176.138 176.600 -0.063 0.000 0.922 94 E CA 0.125 56.501 56.400 -0.039 0.000 0.935 94 E CB 0.583 30.277 29.700 -0.010 0.000 0.917 94 E HN 0.727 nan 8.360 nan 0.000 0.491 95 D N -1.875 118.439 120.400 -0.143 0.000 2.764 95 D HA 0.160 4.769 4.640 -0.052 0.000 0.293 95 D C -1.940 174.198 176.300 -0.269 0.000 1.287 95 D CA -0.564 53.371 54.000 -0.107 0.000 0.768 95 D CB 0.659 41.450 40.800 -0.015 0.000 1.288 95 D HN -0.174 nan 8.370 nan 0.000 0.426 96 Y N 0.149 120.468 120.300 0.031 0.000 2.364 96 Y HA 0.635 5.153 4.550 -0.054 0.000 0.340 96 Y C -0.088 175.823 175.900 0.018 0.000 0.975 96 Y CA -0.663 57.457 58.100 0.033 0.000 1.089 96 Y CB 1.719 40.197 38.460 0.031 0.000 1.192 96 Y HN 0.140 nan 8.280 nan 0.000 0.454 97 I N 2.463 123.122 120.570 0.148 0.000 2.406 97 I HA 0.248 4.387 4.170 -0.052 0.000 0.290 97 I C -0.483 175.650 176.117 0.028 0.000 0.999 97 I CA -1.037 60.297 61.300 0.056 0.000 1.124 97 I CB 1.909 39.914 38.000 0.007 0.000 1.289 97 I HN 0.538 nan 8.210 nan 0.000 0.441 98 E N 6.748 126.942 120.200 -0.010 0.000 2.299 98 E HA 0.214 4.532 4.350 -0.052 0.000 0.272 98 E C -1.009 175.511 176.600 -0.134 0.000 1.043 98 E CA -0.006 56.368 56.400 -0.043 0.000 0.895 98 E CB 0.445 30.122 29.700 -0.038 0.000 1.011 98 E HN 0.251 nan 8.360 nan 0.000 0.432 99 I N 7.293 127.780 120.570 -0.138 0.000 2.412 99 I HA 0.307 4.446 4.170 -0.052 0.000 0.296 99 I C -2.061 173.952 176.117 -0.173 0.000 0.987 99 I CA -2.910 58.236 61.300 -0.256 0.000 1.180 99 I CB 1.073 38.954 38.000 -0.198 0.000 1.340 99 I HN 0.524 nan 8.210 nan 0.000 0.455 100 P HA 0.024 nan 4.420 nan 0.000 0.265 100 P C 0.616 177.971 177.300 0.092 0.000 1.193 100 P CA 0.092 63.165 63.100 -0.045 0.000 0.765 100 P CB 1.043 32.725 31.700 -0.029 0.000 0.823 101 E N 3.196 123.441 120.200 0.076 0.000 2.130 101 E HA -0.221 4.098 4.350 -0.052 0.000 0.196 101 E C 1.642 178.305 176.600 0.106 0.000 0.998 101 E CA 2.248 58.692 56.400 0.073 0.000 0.806 101 E CB -0.705 29.025 29.700 0.049 0.000 0.738 101 E HN 0.451 nan 8.360 nan 0.000 0.459 102 S N -1.099 114.687 115.700 0.145 0.000 2.500 102 S HA -0.098 4.341 4.470 -0.052 0.000 0.239 102 S C 1.418 176.017 174.600 -0.002 0.000 0.989 102 S CA 0.680 58.916 58.200 0.060 0.000 0.951 102 S CB -0.462 62.745 63.200 0.013 0.000 0.759 102 S HN 0.270 nan 8.310 nan 0.000 0.523 103 F N 1.180 121.140 119.950 0.017 0.000 2.749 103 F HA 0.502 5.034 4.527 0.008 0.000 0.300 103 F C 0.569 176.359 175.800 -0.017 0.000 1.103 103 F CA -0.410 57.619 58.000 0.048 0.000 1.342 103 F CB 0.057 39.157 39.000 0.167 0.000 1.098 103 F HN 0.096 nan 8.300 nan 0.000 0.586 104 L N -0.492 120.778 121.223 0.078 0.000 2.329 104 L HA 0.391 4.700 4.340 -0.052 0.000 0.279 104 L C 0.354 177.267 176.870 0.071 0.000 1.014 104 L CA -0.780 54.010 54.840 -0.084 0.000 0.814 104 L CB 1.759 43.725 42.059 -0.155 0.000 1.257 104 L HN -0.239 nan 8.230 nan 0.000 0.424 105 S N 1.415 117.248 115.700 0.221 0.000 2.489 105 S HA 0.310 4.749 4.470 -0.052 0.000 0.277 105 S C 0.101 174.901 174.600 0.333 0.000 1.230 105 S CA -0.558 57.803 58.200 0.269 0.000 1.053 105 S CB 0.791 64.166 63.200 0.291 0.000 0.955 105 S HN 0.608 nan 8.310 nan 0.000 0.488 106 S N 3.306 119.132 115.700 0.209 0.000 2.563 106 S HA 0.440 4.879 4.470 -0.052 0.000 0.284 106 S C 1.455 176.165 174.600 0.184 0.000 1.331 106 S CA 0.660 58.959 58.200 0.164 0.000 1.047 106 S CB 0.514 63.766 63.200 0.087 0.000 0.859 106 S HN 1.524 nan 8.310 nan 0.000 0.514 107 G N 1.161 110.020 108.800 0.099 0.000 2.195 107 G HA2 -0.224 3.705 3.960 -0.052 0.000 0.246 107 G HA3 -0.224 3.705 3.960 -0.052 0.000 0.246 107 G C -0.290 174.495 174.900 -0.191 0.000 0.984 107 G CA -0.041 45.027 45.100 -0.053 0.000 0.633 107 G HN 0.629 nan 8.290 nan 0.000 0.525 108 Y N 0.744 121.073 120.300 0.049 0.000 2.570 108 Y HA 0.616 5.135 4.550 -0.052 0.000 0.345 108 Y C 0.034 175.901 175.900 -0.056 0.000 1.014 108 Y CA -1.132 56.935 58.100 -0.055 0.000 1.063 108 Y CB 1.450 39.777 38.460 -0.220 0.000 1.272 108 Y HN -0.023 nan 8.280 nan 0.000 0.477 109 D N 0.378 120.829 120.400 0.086 0.000 2.312 109 D HA 0.317 4.926 4.640 -0.052 0.000 0.248 109 D C -0.878 175.374 176.300 -0.080 0.000 1.086 109 D CA -0.061 54.004 54.000 0.108 0.000 0.948 109 D CB 1.064 41.939 40.800 0.125 0.000 1.162 109 D HN 0.586 nan 8.370 nan 0.000 0.446 110 H N -0.933 118.244 119.070 0.178 0.000 2.928 110 H HA 0.562 5.087 4.556 -0.052 0.000 0.371 110 H C -0.749 174.725 175.328 0.244 0.000 1.186 110 H CA -0.839 55.291 56.048 0.137 0.000 1.134 110 H CB 1.495 31.305 29.762 0.079 0.000 1.824 110 H HN 0.347 nan 8.280 nan 0.000 0.554 111 F N -0.796 119.250 119.950 0.160 0.000 2.664 111 F HA 0.751 5.249 4.527 -0.048 0.000 0.317 111 F C -2.022 173.832 175.800 0.089 0.000 1.108 111 F CA -1.268 56.790 58.000 0.097 0.000 0.957 111 F CB 1.155 40.178 39.000 0.040 0.000 1.365 111 F HN 0.260 nan 8.300 nan 0.000 0.475 112 L N 2.264 123.595 121.223 0.180 0.000 2.334 112 L HA 0.702 5.011 4.340 -0.052 0.000 0.273 112 L C -0.918 176.039 176.870 0.145 0.000 1.013 112 L CA -0.805 54.077 54.840 0.070 0.000 0.816 112 L CB 2.016 44.138 42.059 0.104 0.000 1.278 112 L HN 0.617 nan 8.230 nan 0.000 0.431 113 L N 1.936 123.193 121.223 0.057 0.000 2.388 113 L HA 0.498 4.807 4.340 -0.052 0.000 0.264 113 L C -0.512 176.384 176.870 0.043 0.000 0.998 113 L CA -0.753 54.141 54.840 0.090 0.000 0.817 113 L CB 2.407 44.521 42.059 0.092 0.000 1.338 113 L HN 0.481 nan 8.230 nan 0.000 0.414 114 K N 1.540 121.967 120.400 0.044 0.000 2.258 114 K HA 0.395 4.684 4.320 -0.052 0.000 0.284 114 K C -0.807 175.803 176.600 0.017 0.000 1.051 114 K CA -0.531 55.772 56.287 0.027 0.000 0.923 114 K CB 1.227 33.742 32.500 0.026 0.000 1.046 114 K HN 0.325 nan 8.250 nan 0.000 0.474 115 V N 5.281 125.198 119.914 0.006 0.000 2.572 115 V HA 0.048 4.137 4.120 -0.052 0.000 0.291 115 V C 0.099 176.195 176.094 0.004 0.000 1.039 115 V CA 0.161 62.461 62.300 -0.000 0.000 1.055 115 V CB 0.693 32.510 31.823 -0.010 0.000 0.969 115 V HN 0.719 nan 8.190 nan 0.000 0.482 116 K N 4.077 124.479 120.400 0.004 0.000 2.339 116 K HA 0.628 4.917 4.320 -0.052 0.000 0.264 116 K C 0.500 177.101 176.600 0.002 0.000 0.986 116 K CA 0.230 56.519 56.287 0.004 0.000 0.866 116 K CB 1.622 34.124 32.500 0.004 0.000 1.103 116 K HN 1.044 nan 8.250 nan 0.000 0.441 117 G N 2.058 110.859 108.800 0.002 0.000 2.681 117 G HA2 -0.222 3.707 3.960 -0.052 0.000 0.220 117 G HA3 -0.222 3.707 3.960 -0.052 0.000 0.220 117 G C -0.105 174.795 174.900 -0.001 0.000 1.353 117 G CA -0.623 44.477 45.100 0.001 0.000 0.872 117 G HN 0.629 nan 8.290 nan 0.000 0.557 118 E N 0.248 120.446 120.200 -0.002 0.000 2.558 118 E HA 0.136 4.455 4.350 -0.052 0.000 0.205 118 E C 2.286 178.880 176.600 -0.011 0.000 1.006 118 E CA 0.747 57.144 56.400 -0.006 0.000 0.961 118 E CB 0.507 30.204 29.700 -0.005 0.000 1.044 118 E HN 0.714 nan 8.360 nan 0.000 0.465 119 S N 0.354 116.049 115.700 -0.008 0.000 2.440 119 S HA -0.093 4.346 4.470 -0.052 0.000 0.238 119 S C 1.512 176.101 174.600 -0.018 0.000 1.010 119 S CA 0.835 59.029 58.200 -0.009 0.000 0.972 119 S CB -0.014 63.185 63.200 -0.001 0.000 0.774 119 S HN 0.087 nan 8.310 nan 0.000 0.501 120 M N 0.076 119.661 119.600 -0.026 0.000 2.596 120 M HA 0.441 4.890 4.480 -0.052 0.000 0.364 120 M C 0.908 177.171 176.300 -0.063 0.000 1.158 120 M CA -0.367 54.909 55.300 -0.040 0.000 0.940 120 M CB -0.123 32.454 32.600 -0.037 0.000 1.388 120 M HN 0.297 nan 8.290 nan 0.000 0.522 121 I N 1.731 122.266 120.570 -0.058 0.000 2.361 121 I HA -0.205 3.934 4.170 -0.052 0.000 0.251 121 I C 1.805 177.824 176.117 -0.164 0.000 1.133 121 I CA 1.993 63.252 61.300 -0.069 0.000 1.413 121 I CB 0.093 38.073 38.000 -0.034 0.000 1.073 121 I HN 0.346 nan 8.210 nan 0.000 0.424 122 E N -0.128 119.966 120.200 -0.178 0.000 2.418 122 E HA -0.117 4.202 4.350 -0.052 0.000 0.197 122 E C 1.125 177.461 176.600 -0.440 0.000 1.026 122 E CA 0.394 56.627 56.400 -0.278 0.000 0.862 122 E CB 0.006 29.620 29.700 -0.143 0.000 0.799 122 E HN 0.464 nan 8.360 nan 0.000 0.518 123 E N 0.145 120.161 120.200 -0.306 0.000 2.444 123 E HA -0.003 4.315 4.350 -0.052 0.000 0.191 123 E C -0.489 176.010 176.600 -0.167 0.000 1.041 123 E CA -0.060 56.203 56.400 -0.227 0.000 0.883 123 E CB 0.168 29.816 29.700 -0.087 0.000 1.024 123 E HN 0.293 nan 8.360 nan 0.000 0.470 124 H N -0.961 118.102 119.070 -0.011 0.000 2.903 124 H HA -0.172 4.353 4.556 -0.052 0.000 0.285 124 H C -0.084 175.231 175.328 -0.022 0.000 1.231 124 H CA 0.664 56.705 56.048 -0.013 0.000 1.135 124 H CB -2.337 27.419 29.762 -0.010 0.000 1.328 124 H HN 0.213 nan 8.280 nan 0.000 0.388 125 I N 1.048 121.627 120.570 0.015 0.000 2.355 125 I HA 0.256 4.394 4.170 -0.052 0.000 0.288 125 I C 0.512 176.625 176.117 -0.005 0.000 0.999 125 I CA -0.276 61.021 61.300 -0.005 0.000 1.163 125 I CB 1.732 39.712 38.000 -0.034 0.000 1.316 125 I HN 0.092 nan 8.210 nan 0.000 0.454 126 C N 3.519 122.821 119.300 0.003 0.000 2.454 126 C HA 0.289 4.717 4.460 -0.052 0.000 0.336 126 C C 0.286 175.277 174.990 0.003 0.000 1.189 126 C CA -0.669 58.353 59.018 0.008 0.000 1.877 126 C CB 1.395 29.147 27.740 0.020 0.000 2.348 126 C HN 0.734 nan 8.230 nan 0.000 0.508 127 D N 0.243 120.646 120.400 0.004 0.000 2.583 127 D HA 0.364 4.972 4.640 -0.052 0.000 0.232 127 D C 1.254 177.558 176.300 0.007 0.000 1.128 127 D CA 2.312 56.315 54.000 0.004 0.000 0.859 127 D CB 0.207 41.010 40.800 0.005 0.000 1.169 127 D HN 1.026 nan 8.370 nan 0.000 0.481 128 G N 2.917 111.721 108.800 0.008 0.000 2.225 128 G HA2 -0.270 3.659 3.960 -0.052 0.000 0.254 128 G HA3 -0.270 3.659 3.960 -0.052 0.000 0.254 128 G C 0.183 175.093 174.900 0.016 0.000 0.988 128 G CA 0.170 45.278 45.100 0.012 0.000 0.625 128 G HN 0.653 nan 8.290 nan 0.000 0.527 129 D N 0.426 120.833 120.400 0.011 0.000 2.378 129 D HA 0.455 5.064 4.640 -0.052 0.000 0.238 129 D C 1.103 177.412 176.300 0.014 0.000 1.180 129 D CA 0.126 54.133 54.000 0.011 0.000 0.895 129 D CB 0.552 41.346 40.800 -0.011 0.000 1.192 129 D HN 0.335 nan 8.370 nan 0.000 0.438 130 L N 0.946 122.190 121.223 0.035 0.000 2.307 130 L HA 0.366 4.674 4.340 -0.052 0.000 0.282 130 L C -0.033 176.809 176.870 -0.047 0.000 1.051 130 L CA -1.039 53.826 54.840 0.042 0.000 0.804 130 L CB 1.329 43.473 42.059 0.141 0.000 1.197 130 L HN 0.136 nan 8.230 nan 0.000 0.431 131 V N 1.603 121.472 119.914 -0.076 0.000 2.483 131 V HA 0.474 4.563 4.120 -0.052 0.000 0.295 131 V C -0.409 175.590 176.094 -0.158 0.000 1.035 131 V CA -0.929 61.270 62.300 -0.168 0.000 0.896 131 V CB 1.800 33.530 31.823 -0.154 0.000 0.986 131 V HN 0.567 nan 8.190 nan 0.000 0.447 132 L N 5.756 126.856 121.223 -0.204 0.000 2.281 132 L HA 0.614 4.923 4.340 -0.052 0.000 0.285 132 L C -0.251 176.503 176.870 -0.192 0.000 1.074 132 L CA 0.326 55.106 54.840 -0.101 0.000 0.817 132 L CB 1.142 43.217 42.059 0.027 0.000 1.168 132 L HN 0.647 nan 8.230 nan 0.000 0.434 133 V N 6.152 125.853 119.914 -0.355 0.000 2.384 133 V HA 0.461 4.550 4.120 -0.052 0.000 0.287 133 V C 0.230 176.097 176.094 -0.380 0.000 1.020 133 V CA -0.740 61.241 62.300 -0.533 0.000 0.850 133 V CB 1.267 32.407 31.823 -1.137 0.000 0.987 133 V HN 0.754 nan 8.190 nan 0.000 0.436 134 R N 4.664 124.981 120.500 -0.304 0.000 2.298 134 R HA 0.358 4.667 4.340 -0.052 0.000 0.310 134 R C 0.007 176.110 176.300 -0.328 0.000 1.068 134 R CA -0.555 55.270 56.100 -0.458 0.000 0.957 134 R CB 0.541 30.496 30.300 -0.576 0.000 1.003 134 R HN 0.648 nan 8.270 nan 0.000 0.454 135 R N 4.024 124.424 120.500 -0.167 0.000 2.401 135 R HA 0.031 4.339 4.340 -0.052 0.000 0.299 135 R C -0.468 175.763 176.300 -0.114 0.000 1.064 135 R CA 0.277 56.367 56.100 -0.017 0.000 1.000 135 R CB 0.733 31.093 30.300 0.099 0.000 0.973 135 R HN 0.712 nan 8.270 nan 0.000 0.438 136 Q N 0.531 120.177 119.800 -0.257 0.000 2.479 136 Q HA 0.144 4.453 4.340 -0.052 0.000 0.276 136 Q C -1.303 174.460 176.000 -0.395 0.000 0.989 136 Q CA -0.916 54.560 55.803 -0.545 0.000 0.864 136 Q CB 1.425 29.321 28.738 -1.404 0.000 1.444 136 Q HN 0.523 nan 8.270 nan 0.000 0.388 137 D N 0.136 120.428 120.400 -0.180 0.000 2.424 137 D HA 0.194 4.803 4.640 -0.052 0.000 0.220 137 D C -0.396 175.912 176.300 0.013 0.000 1.150 137 D CA -0.129 53.842 54.000 -0.048 0.000 0.831 137 D CB -0.098 40.737 40.800 0.057 0.000 0.981 137 D HN 0.554 nan 8.370 nan 0.000 0.500 138 W N 0.387 121.617 121.300 -0.116 0.000 2.902 138 W HA 0.847 5.474 4.660 -0.055 0.000 0.346 138 W C -1.484 174.864 176.519 -0.284 0.000 1.139 138 W CA -1.392 55.851 57.345 -0.169 0.000 1.139 138 W CB 1.317 30.726 29.460 -0.086 0.000 1.439 138 W HN 0.028 nan 8.180 nan 0.000 0.558 139 A N 1.141 123.816 122.820 -0.241 0.000 2.612 139 A HA 0.578 4.867 4.320 -0.052 0.000 0.293 139 A C -1.390 176.141 177.584 -0.087 0.000 1.075 139 A CA -1.051 50.746 52.037 -0.400 0.000 0.680 139 A CB 1.661 20.096 19.000 -0.941 0.000 1.279 139 A HN 0.752 nan 8.150 nan 0.000 0.411 140 Q N 0.741 120.550 119.800 0.015 0.000 2.226 140 Q HA 0.332 4.641 4.340 -0.052 0.000 0.256 140 Q C -0.787 175.290 176.000 0.129 0.000 0.962 140 Q CA -1.138 54.734 55.803 0.116 0.000 0.887 140 Q CB 1.068 29.862 28.738 0.094 0.000 1.282 140 Q HN 0.698 nan 8.270 nan 0.000 0.449 141 N N 0.432 119.217 118.700 0.142 0.000 2.412 141 N HA 0.096 4.805 4.740 -0.052 0.000 0.258 141 N C 0.807 176.217 175.510 -0.166 0.000 1.236 141 N CA 1.536 54.581 53.050 -0.007 0.000 0.882 141 N CB 0.571 39.139 38.487 0.136 0.000 1.066 141 N HN 0.916 nan 8.380 nan 0.000 0.465 142 G N 1.347 109.781 108.800 -0.611 0.000 2.213 142 G HA2 -0.251 3.678 3.960 -0.052 0.000 0.236 142 G HA3 -0.251 3.678 3.960 -0.052 0.000 0.236 142 G C -0.266 174.515 174.900 -0.199 0.000 0.991 142 G CA -0.179 44.707 45.100 -0.355 0.000 0.629 142 G HN 0.587 nan 8.290 nan 0.000 0.517 143 D N 0.694 121.001 120.400 -0.155 0.000 2.414 143 D HA 0.385 4.994 4.640 -0.052 0.000 0.242 143 D C 1.060 177.297 176.300 -0.105 0.000 1.129 143 D CA 0.143 54.076 54.000 -0.112 0.000 0.885 143 D CB 0.674 41.396 40.800 -0.130 0.000 1.198 143 D HN 0.371 nan 8.370 nan 0.000 0.437 144 I N 2.441 122.953 120.570 -0.096 0.000 2.337 144 I HA 0.105 4.244 4.170 -0.052 0.000 0.291 144 I C 0.410 176.462 176.117 -0.108 0.000 1.046 144 I CA -0.572 60.679 61.300 -0.081 0.000 1.324 144 I CB 0.596 38.551 38.000 -0.076 0.000 1.409 144 I HN 0.056 nan 8.210 nan 0.000 0.494 145 V N 3.369 123.235 119.914 -0.080 0.000 2.919 145 V HA 0.886 4.975 4.120 -0.052 0.000 0.316 145 V C 0.014 176.067 176.094 -0.069 0.000 1.077 145 V CA -0.831 61.404 62.300 -0.107 0.000 0.977 145 V CB 1.754 33.506 31.823 -0.119 0.000 1.039 145 V HN 0.725 nan 8.190 nan 0.000 0.441 146 A N 2.320 125.096 122.820 -0.074 0.000 2.260 146 A HA 0.947 5.236 4.320 -0.052 0.000 0.308 146 A C 0.177 177.763 177.584 0.002 0.000 1.254 146 A CA 0.081 52.111 52.037 -0.011 0.000 0.874 146 A CB 0.331 19.354 19.000 0.038 0.000 1.153 146 A HN 2.215 nan 8.150 nan 0.000 0.527 147 A N 2.751 125.575 122.820 0.007 0.000 2.454 147 A HA 0.819 5.107 4.320 -0.052 0.000 0.302 147 A C -0.635 176.934 177.584 -0.024 0.000 1.079 147 A CA -0.514 51.518 52.037 -0.008 0.000 0.731 147 A CB 1.361 20.367 19.000 0.010 0.000 1.299 147 A HN 1.069 nan 8.150 nan 0.000 0.413 148 M N 2.341 121.912 119.600 -0.048 0.000 2.321 148 M HA 0.682 5.131 4.480 -0.052 0.000 0.315 148 M C -1.888 174.333 176.300 -0.131 0.000 1.052 148 M CA -0.675 54.584 55.300 -0.068 0.000 0.936 148 M CB 1.687 34.261 32.600 -0.044 0.000 1.639 148 M HN 0.769 nan 8.290 nan 0.000 0.433 149 V N 5.201 125.007 119.914 -0.180 0.000 2.851 149 V HA 0.387 4.475 4.120 -0.052 0.000 0.307 149 V C -1.052 174.938 176.094 -0.173 0.000 1.129 149 V CA -0.215 61.916 62.300 -0.282 0.000 0.932 149 V CB 2.088 33.486 31.823 -0.709 0.000 1.024 149 V HN 0.996 nan 8.190 nan 0.000 0.426 150 D N 4.633 124.968 120.400 -0.109 0.000 2.701 150 D HA -0.187 4.422 4.640 -0.052 0.000 0.235 150 D C 1.122 177.408 176.300 -0.022 0.000 1.155 150 D CA 1.836 55.816 54.000 -0.033 0.000 0.649 150 D CB -1.104 39.706 40.800 0.016 0.000 1.050 150 D HN 1.818 nan 8.370 nan 0.000 0.425 151 G N -0.444 108.336 108.800 -0.032 0.000 2.168 151 G HA2 -0.333 3.596 3.960 -0.052 0.000 0.257 151 G HA3 -0.333 3.596 3.960 -0.052 0.000 0.257 151 G C -0.021 174.867 174.900 -0.020 0.000 0.997 151 G CA 0.570 45.658 45.100 -0.021 0.000 0.708 151 G HN 0.420 nan 8.290 nan 0.000 0.520 152 E N -0.295 119.889 120.200 -0.028 0.000 2.176 152 E HA 0.509 4.828 4.350 -0.052 0.000 0.267 152 E C -0.116 176.470 176.600 -0.023 0.000 0.893 152 E CA -0.652 55.738 56.400 -0.017 0.000 0.761 152 E CB 2.259 31.958 29.700 -0.001 0.000 1.133 152 E HN 0.096 nan 8.360 nan 0.000 0.409 153 V N 3.217 123.126 119.914 -0.008 0.000 2.407 153 V HA 0.407 4.495 4.120 -0.052 0.000 0.278 153 V C 0.451 176.551 176.094 0.009 0.000 1.037 153 V CA -0.236 62.065 62.300 0.002 0.000 0.900 153 V CB 1.257 33.090 31.823 0.018 0.000 0.983 153 V HN 0.817 nan 8.190 nan 0.000 0.459 154 T N 2.940 117.500 114.554 0.009 0.000 2.883 154 T HA 0.762 5.081 4.350 -0.052 0.000 0.296 154 T C -0.964 173.744 174.700 0.012 0.000 1.117 154 T CA -0.863 61.245 62.100 0.014 0.000 1.006 154 T CB 1.583 70.465 68.868 0.022 0.000 1.191 154 T HN 0.290 nan 8.240 nan 0.000 0.508 155 L N 1.352 122.579 121.223 0.007 0.000 2.307 155 L HA 0.859 5.167 4.340 -0.052 0.000 0.284 155 L C 0.121 176.994 176.870 0.004 0.000 1.023 155 L CA -0.884 53.953 54.840 -0.005 0.000 0.810 155 L CB 1.396 43.443 42.059 -0.021 0.000 1.231 155 L HN 1.143 nan 8.230 nan 0.000 0.423 156 A N 2.871 125.696 122.820 0.008 0.000 2.601 156 A HA 0.546 4.834 4.320 -0.052 0.000 0.291 156 A C -1.424 176.176 177.584 0.026 0.000 1.075 156 A CA -0.870 51.182 52.037 0.025 0.000 0.671 156 A CB 1.450 20.476 19.000 0.044 0.000 1.277 156 A HN 0.614 nan 8.150 nan 0.000 0.417 157 K N 0.478 120.904 120.400 0.042 0.000 2.322 157 K HA 0.371 4.660 4.320 -0.052 0.000 0.283 157 K C -1.107 175.478 176.600 -0.026 0.000 1.042 157 K CA 0.135 56.426 56.287 0.007 0.000 0.958 157 K CB 0.854 33.411 32.500 0.095 0.000 0.984 157 K HN 0.515 nan 8.250 nan 0.000 0.473 158 F N 3.839 123.589 119.950 -0.335 0.000 2.408 158 F HA 0.302 4.797 4.527 -0.052 0.000 0.344 158 F C -1.099 174.359 175.800 -0.570 0.000 1.112 158 F CA -0.369 57.465 58.000 -0.276 0.000 1.096 158 F CB 0.519 39.404 39.000 -0.192 0.000 1.129 158 F HN 0.383 nan 8.300 nan 0.000 0.486 159 Y N 4.258 124.185 120.300 -0.621 0.000 2.421 159 Y HA 0.370 4.889 4.550 -0.051 0.000 0.339 159 Y C -0.596 174.904 175.900 -0.666 0.000 0.996 159 Y CA -0.907 56.927 58.100 -0.444 0.000 1.046 159 Y CB 1.853 40.200 38.460 -0.189 0.000 1.226 159 Y HN 0.538 nan 8.280 nan 0.000 0.445 160 Q N 3.304 122.947 119.800 -0.263 0.000 2.340 160 Q HA 0.649 4.958 4.340 -0.052 0.000 0.268 160 Q C -1.362 174.663 176.000 0.041 0.000 1.031 160 Q CA -0.978 54.755 55.803 -0.117 0.000 0.804 160 Q CB 1.410 30.151 28.738 0.005 0.000 1.286 160 Q HN 0.764 nan 8.270 nan 0.000 0.448 161 R N 2.451 122.983 120.500 0.054 0.000 2.483 161 R HA 0.490 4.799 4.340 -0.052 0.000 0.303 161 R C 0.152 176.487 176.300 0.059 0.000 0.987 161 R CA 0.326 56.464 56.100 0.064 0.000 0.881 161 R CB 1.689 32.026 30.300 0.061 0.000 1.177 161 R HN 1.002 nan 8.270 nan 0.000 0.451 162 G N 2.905 111.739 108.800 0.058 0.000 2.622 162 G HA2 -0.435 3.494 3.960 -0.052 0.000 0.307 162 G HA3 -0.435 3.494 3.960 -0.052 0.000 0.307 162 G C 0.305 175.243 174.900 0.063 0.000 1.226 162 G CA 0.737 45.868 45.100 0.053 0.000 0.997 162 G HN 0.761 nan 8.290 nan 0.000 0.551 163 D N 0.426 120.861 120.400 0.058 0.000 2.328 163 D HA 0.317 4.926 4.640 -0.052 0.000 0.226 163 D C 0.839 177.190 176.300 0.085 0.000 1.066 163 D CA 1.075 55.116 54.000 0.069 0.000 0.861 163 D CB -0.009 40.824 40.800 0.055 0.000 0.912 163 D HN 0.480 nan 8.370 nan 0.000 0.521 164 T N 0.111 114.717 114.554 0.087 0.000 2.812 164 T HA 0.454 4.773 4.350 -0.052 0.000 0.282 164 T C -0.490 174.270 174.700 0.101 0.000 0.990 164 T CA -0.664 61.506 62.100 0.116 0.000 0.960 164 T CB 2.359 71.299 68.868 0.120 0.000 0.948 164 T HN -0.172 nan 8.240 nan 0.000 0.438 165 V N 3.188 123.169 119.914 0.112 0.000 2.427 165 V HA 0.406 4.495 4.120 -0.052 0.000 0.286 165 V C 0.282 176.377 176.094 0.002 0.000 1.034 165 V CA -0.709 61.577 62.300 -0.023 0.000 0.893 165 V CB 1.563 33.393 31.823 0.013 0.000 0.982 165 V HN 0.856 nan 8.190 nan 0.000 0.452 166 E N 4.723 124.821 120.200 -0.170 0.000 2.156 166 E HA 0.470 4.789 4.350 -0.052 0.000 0.279 166 E C -1.342 175.131 176.600 -0.212 0.000 0.965 166 E CA -0.632 55.537 56.400 -0.384 0.000 0.789 166 E CB 1.256 30.695 29.700 -0.433 0.000 1.098 166 E HN 0.604 nan 8.360 nan 0.000 0.397 167 L N 5.593 126.724 121.223 -0.154 0.000 2.272 167 L HA 0.425 4.734 4.340 -0.052 0.000 0.284 167 L C 0.233 177.062 176.870 -0.069 0.000 1.045 167 L CA -0.459 54.376 54.840 -0.008 0.000 0.842 167 L CB 0.923 43.060 42.059 0.130 0.000 1.224 167 L HN 0.408 nan 8.230 nan 0.000 0.430 168 R N 6.101 126.604 120.500 0.006 0.000 2.255 168 R HA 0.435 4.744 4.340 -0.052 0.000 0.326 168 R C -2.412 173.904 176.300 0.027 0.000 0.986 168 R CA -1.506 54.593 56.100 -0.002 0.000 0.847 168 R CB 1.442 31.792 30.300 0.083 0.000 1.111 168 R HN 0.238 nan 8.270 nan 0.000 0.452 169 P HA 0.093 nan 4.420 nan 0.000 0.274 169 P C -1.131 176.169 177.300 0.001 0.000 1.256 169 P CA -0.305 62.796 63.100 0.001 0.000 0.795 169 P CB 1.038 32.734 31.700 -0.006 0.000 1.038 170 A N 1.531 124.344 122.820 -0.012 0.000 3.056 170 A HA 0.404 4.693 4.320 -0.052 0.000 0.328 170 A C -0.121 177.439 177.584 -0.040 0.000 1.233 170 A CA -0.204 51.816 52.037 -0.028 0.000 0.965 170 A CB -1.029 17.944 19.000 -0.045 0.000 1.123 170 A HN 0.564 nan 8.150 nan 0.000 0.502 171 N N 0.564 119.248 118.700 -0.028 0.000 2.777 171 N HA 0.070 4.779 4.740 -0.052 0.000 0.260 171 N C 0.150 175.650 175.510 -0.017 0.000 1.113 171 N CA -0.438 52.597 53.050 -0.025 0.000 0.996 171 N CB 1.217 39.692 38.487 -0.019 0.000 1.584 171 N HN 0.447 nan 8.380 nan 0.000 0.573 172 R N 1.933 122.423 120.500 -0.016 0.000 2.285 172 R HA 0.037 4.346 4.340 -0.052 0.000 0.213 172 R C 0.327 176.623 176.300 -0.007 0.000 1.068 172 R CA 1.331 57.424 56.100 -0.011 0.000 1.004 172 R CB 0.330 30.623 30.300 -0.010 0.000 0.873 172 R HN 0.585 nan 8.270 nan 0.000 0.467 173 E N -0.523 119.673 120.200 -0.007 0.000 2.489 173 E HA 0.053 4.372 4.350 -0.052 0.000 0.193 173 E C 0.012 176.611 176.600 -0.002 0.000 1.057 173 E CA 0.214 56.612 56.400 -0.003 0.000 0.866 173 E CB 0.380 30.078 29.700 -0.003 0.000 0.916 173 E HN 0.277 nan 8.360 nan 0.000 0.500 174 M N -0.222 119.377 119.600 -0.003 0.000 2.662 174 M HA 0.331 4.780 4.480 -0.052 0.000 0.310 174 M C -0.455 175.844 176.300 -0.001 0.000 1.204 174 M CA -0.583 54.716 55.300 -0.001 0.000 0.891 174 M CB 2.473 35.072 32.600 -0.002 0.000 1.732 174 M HN -0.237 nan 8.290 nan 0.000 0.467 175 S N 0.144 115.845 115.700 0.002 0.000 2.578 175 S HA 0.507 4.946 4.470 -0.052 0.000 0.301 175 S C -0.512 174.080 174.600 -0.014 0.000 1.091 175 S CA -0.803 57.401 58.200 0.006 0.000 1.032 175 S CB 1.895 65.108 63.200 0.022 0.000 1.064 175 S HN 0.655 nan 8.310 nan 0.000 0.508 176 S N 2.431 118.113 115.700 -0.031 0.000 2.579 176 S HA 0.366 4.805 4.470 -0.052 0.000 0.275 176 S C -0.255 174.229 174.600 -0.193 0.000 1.345 176 S CA -0.230 57.870 58.200 -0.166 0.000 1.031 176 S CB 0.085 63.097 63.200 -0.314 0.000 0.892 176 S HN 0.465 nan 8.310 nan 0.000 0.529 177 M N 2.394 121.787 119.600 -0.346 0.000 2.456 177 M HA 0.537 4.986 4.480 -0.052 0.000 0.324 177 M C -1.280 174.582 176.300 -0.730 0.000 1.124 177 M CA -0.377 54.704 55.300 -0.365 0.000 0.959 177 M CB 1.012 33.523 32.600 -0.148 0.000 1.692 177 M HN 0.469 nan 8.290 nan 0.000 0.444 178 F N 2.256 121.807 119.950 -0.664 0.000 2.540 178 F HA 0.737 5.233 4.527 -0.051 0.000 0.317 178 F C -0.858 174.466 175.800 -0.794 0.000 1.104 178 F CA -0.475 57.227 58.000 -0.496 0.000 0.913 178 F CB 1.795 40.639 39.000 -0.259 0.000 1.170 178 F HN 0.359 nan 8.300 nan 0.000 0.450 179 F N 0.339 120.383 119.950 0.157 0.000 2.601 179 F HA 0.471 4.966 4.527 -0.053 0.000 0.309 179 F C -0.026 175.827 175.800 0.088 0.000 1.089 179 F CA -1.269 56.791 58.000 0.099 0.000 0.940 179 F CB 1.705 40.743 39.000 0.064 0.000 1.273 179 F HN 0.315 nan 8.300 nan 0.000 0.450 180 R N 1.414 122.068 120.500 0.256 0.000 2.537 180 R HA 0.231 4.540 4.340 -0.052 0.000 0.281 180 R C 1.033 177.443 176.300 0.183 0.000 0.988 180 R CA 0.650 56.854 56.100 0.174 0.000 1.077 180 R CB 0.720 31.097 30.300 0.129 0.000 0.932 180 R HN 0.945 nan 8.270 nan 0.000 0.409 181 A N 5.023 127.933 122.820 0.149 0.000 1.892 181 A HA -0.233 4.055 4.320 -0.052 0.000 0.218 181 A C 1.689 179.354 177.584 0.136 0.000 1.188 181 A CA 1.852 53.981 52.037 0.154 0.000 0.631 181 A CB -0.531 18.554 19.000 0.141 0.000 0.822 181 A HN 0.950 nan 8.150 nan 0.000 0.447 182 E N 0.510 120.773 120.200 0.106 0.000 2.418 182 E HA -0.159 4.160 4.350 -0.052 0.000 0.197 182 E C 1.370 178.002 176.600 0.054 0.000 1.026 182 E CA 1.144 57.592 56.400 0.079 0.000 0.862 182 E CB -0.374 29.365 29.700 0.066 0.000 0.799 182 E HN 0.679 nan 8.360 nan 0.000 0.518 183 K N 0.778 121.212 120.400 0.058 0.000 2.362 183 K HA 0.048 4.337 4.320 -0.052 0.000 0.200 183 K C 0.386 176.941 176.600 -0.076 0.000 1.046 183 K CA 0.460 56.750 56.287 0.005 0.000 0.952 183 K CB 0.309 32.831 32.500 0.037 0.000 0.753 183 K HN -0.035 nan 8.250 nan 0.000 0.466 184 V N 2.507 122.396 119.914 -0.043 0.000 2.364 184 V HA 0.116 4.205 4.120 -0.052 0.000 0.272 184 V C -0.156 175.935 176.094 -0.005 0.000 1.036 184 V CA -0.766 61.490 62.300 -0.074 0.000 0.880 184 V CB 1.111 32.940 31.823 0.010 0.000 0.991 184 V HN 0.061 nan 8.190 nan 0.000 0.460 185 K N 5.726 126.103 120.400 -0.038 0.000 2.248 185 K HA 0.505 4.793 4.320 -0.052 0.000 0.281 185 K C -0.620 175.963 176.600 -0.029 0.000 1.054 185 K CA -0.536 55.738 56.287 -0.022 0.000 0.903 185 K CB 0.691 33.173 32.500 -0.030 0.000 1.077 185 K HN 0.612 nan 8.250 nan 0.000 0.474 186 I N 6.829 127.372 120.570 -0.045 0.000 2.396 186 I HA -0.001 4.138 4.170 -0.052 0.000 0.289 186 I C 1.077 177.149 176.117 -0.076 0.000 1.056 186 I CA -0.218 61.023 61.300 -0.099 0.000 1.365 186 I CB 0.907 38.775 38.000 -0.220 0.000 1.407 186 I HN 0.649 nan 8.210 nan 0.000 0.509 187 L N 5.856 127.060 121.223 -0.032 0.000 2.249 187 L HA 0.367 4.676 4.340 -0.052 0.000 0.207 187 L C 1.117 178.026 176.870 0.065 0.000 1.090 187 L CA 0.209 55.077 54.840 0.046 0.000 0.802 187 L CB -0.397 41.753 42.059 0.151 0.000 0.947 187 L HN 0.835 nan 8.230 nan 0.000 0.453 188 G N -0.346 108.417 108.800 -0.061 0.000 2.317 188 G HA2 0.184 4.113 3.960 -0.052 0.000 0.293 188 G HA3 0.184 4.113 3.960 -0.052 0.000 0.293 188 G C -1.987 172.750 174.900 -0.272 0.000 1.287 188 G CA -0.722 44.260 45.100 -0.196 0.000 0.850 188 G HN -0.143 nan 8.290 nan 0.000 0.515 189 K N 0.057 120.253 120.400 -0.339 0.000 2.221 189 K HA 0.651 4.939 4.320 -0.052 0.000 0.258 189 K C -0.299 176.140 176.600 -0.267 0.000 0.944 189 K CA -0.640 55.463 56.287 -0.306 0.000 0.823 189 K CB 1.930 34.222 32.500 -0.347 0.000 1.113 189 K HN 0.329 nan 8.250 nan 0.000 0.431 190 V N 5.474 125.260 119.914 -0.214 0.000 2.479 190 V HA 0.005 4.094 4.120 -0.052 0.000 0.281 190 V C 0.853 176.847 176.094 -0.167 0.000 1.031 190 V CA 0.061 62.245 62.300 -0.194 0.000 1.038 190 V CB 0.859 32.587 31.823 -0.160 0.000 0.981 190 V HN 0.752 nan 8.190 nan 0.000 0.478 191 V N 1.942 121.765 119.914 -0.152 0.000 3.432 191 V HA 0.748 4.837 4.120 -0.052 0.000 0.298 191 V C 0.547 176.588 176.094 -0.088 0.000 1.464 191 V CA 0.537 62.772 62.300 -0.108 0.000 1.046 191 V CB 0.266 32.042 31.823 -0.079 0.000 0.887 191 V HN 0.874 nan 8.190 nan 0.000 0.441 192 G N -0.469 108.226 108.800 -0.174 0.000 2.673 192 G HA2 0.617 4.546 3.960 -0.052 0.000 0.292 192 G HA3 0.617 4.546 3.960 -0.052 0.000 0.292 192 G C -1.886 172.654 174.900 -0.600 0.000 1.450 192 G CA -0.402 44.507 45.100 -0.319 0.000 0.837 192 G HN 0.400 nan 8.290 nan 0.000 0.505 193 V N 0.388 119.840 119.914 -0.769 0.000 2.686 193 V HA 0.704 4.792 4.120 -0.052 0.000 0.306 193 V C -1.433 174.210 176.094 -0.751 0.000 1.065 193 V CA -0.758 61.170 62.300 -0.620 0.000 0.894 193 V CB 1.550 33.229 31.823 -0.240 0.000 1.004 193 V HN 0.600 nan 8.190 nan 0.000 0.424 194 F N 3.155 123.081 119.950 -0.040 0.000 2.536 194 F HA 0.703 5.192 4.527 -0.063 0.000 0.322 194 F C 0.011 175.785 175.800 -0.045 0.000 1.144 194 F CA -0.816 57.142 58.000 -0.070 0.000 0.924 194 F CB 1.848 40.778 39.000 -0.117 0.000 1.181 194 F HN 0.385 nan 8.300 nan 0.000 0.438 195 R N 2.934 123.511 120.500 0.128 0.000 2.534 195 R HA 0.494 4.803 4.340 -0.052 0.000 0.301 195 R C -1.150 175.180 176.300 0.051 0.000 0.961 195 R CA -0.787 55.353 56.100 0.066 0.000 0.871 195 R CB 1.690 32.015 30.300 0.042 0.000 1.170 195 R HN 0.730 nan 8.270 nan 0.000 0.446 196 K N 5.366 125.787 120.400 0.035 0.000 2.213 196 K HA 0.340 4.629 4.320 -0.052 0.000 0.270 196 K C -0.718 175.893 176.600 0.017 0.000 1.002 196 K CA -0.486 55.813 56.287 0.020 0.000 0.868 196 K CB 0.882 33.390 32.500 0.013 0.000 1.093 196 K HN 0.503 nan 8.250 nan 0.000 0.454 197 L N 0.000 121.231 121.223 0.013 0.000 2.949 197 L HA 0.000 4.309 4.340 -0.052 0.000 0.249 197 L CA 0.000 54.847 54.840 0.011 0.000 0.813 197 L CB 0.000 42.066 42.059 0.011 0.000 0.961 197 L HN 0.000 nan 8.230 nan 0.000 0.502