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 3hvy_1_C DATA FIRST_RESID 2 DATA SEQUENCE LEFTKRSLXN KYNINERVLE LYERALNDVE KEFKYYDEIR EYNQLKVLKA DATA SEQUENCE FQEERISESH FTNSSGYGYN DIGRDSLDRV YANIFNTESA FVRPHFVNGT DATA SEQUENCE HAIGAALFGN LRPNDTXXSI CGXPYDTLHD IIGXDDSKKV GSLREYGVKY DATA SEQUENCE KXVDLKDGKV DINTVKEELK KDDSIKLIHI QRSTGYGWRK SLRIAEIAEI DATA SEQUENCE IKSIREVNEN VIVFVDNCYG EFVEEKEPTD VGADIIAGSL IKNIGGGIAT DATA SEQUENCE TGGYIAGKEE YVTQATFRVT VPGIGGECGS TFGVXRSLYE GLFXAPHVTI DATA SEQUENCE EAVKGAVFCA RIXELAGFDV LPKYNDKRTD IIQAIKFNDE KKLIDFIKGI DATA SEQUENCE QTASPVDSFV QCEAWXXXXX XDKVIXAAGT FVQGASIELS ADAPIREPYI DATA SEQUENCE GYLQGGLTFD HAKLGVLIAL SKLI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.899 176.870 0.049 0.000 1.165 2 L CA 0.000 54.871 54.840 0.051 0.000 0.813 2 L CB 0.000 42.085 42.059 0.043 0.000 0.961 3 E N 1.889 122.114 120.200 0.042 0.000 2.114 3 E HA -0.245 4.105 4.350 -0.000 0.000 0.199 3 E C 1.821 178.443 176.600 0.036 0.000 1.008 3 E CA 2.672 59.096 56.400 0.039 0.000 0.810 3 E CB -0.926 28.793 29.700 0.032 0.000 0.739 3 E HN 0.666 nan 8.360 nan 0.000 0.456 4 F N 1.358 121.328 119.950 0.034 0.000 2.234 4 F HA -0.039 4.488 4.527 -0.000 0.000 0.299 4 F C 3.035 178.857 175.800 0.036 0.000 1.087 4 F CA 2.196 60.215 58.000 0.031 0.000 1.340 4 F CB -1.363 37.654 39.000 0.028 0.000 1.031 4 F HN 0.376 nan 8.300 nan 0.000 0.500 5 T N -1.127 113.451 114.554 0.039 0.000 2.708 5 T HA -0.159 4.191 4.350 -0.000 0.000 0.266 5 T C 2.072 176.795 174.700 0.039 0.000 1.037 5 T CA 1.650 63.773 62.100 0.038 0.000 1.146 5 T CB -0.466 68.423 68.868 0.035 0.000 0.865 5 T HN 0.596 nan 8.240 nan 0.000 0.435 6 K N 1.116 121.542 120.400 0.043 0.000 2.057 6 K HA -0.143 4.177 4.320 -0.000 0.000 0.207 6 K C 2.829 179.455 176.600 0.044 0.000 1.049 6 K CA 1.487 57.801 56.287 0.046 0.000 0.931 6 K CB -0.238 32.296 32.500 0.056 0.000 0.714 6 K HN 0.258 nan 8.250 nan 0.000 0.440 7 R N 0.892 121.415 120.500 0.039 0.000 2.083 7 R HA -0.126 4.214 4.340 -0.000 0.000 0.237 7 R C 2.272 178.593 176.300 0.035 0.000 1.137 7 R CA 2.300 58.420 56.100 0.033 0.000 0.951 7 R CB -1.775 28.541 30.300 0.026 0.000 0.851 7 R HN 0.448 nan 8.270 nan 0.000 0.434 8 S N -0.335 115.391 115.700 0.042 0.000 2.368 8 S HA 0.062 4.532 4.470 -0.000 0.000 0.225 8 S C 1.209 175.866 174.600 0.094 0.000 1.030 8 S CA 0.681 58.912 58.200 0.051 0.000 0.999 8 S CB -0.410 62.827 63.200 0.061 0.000 0.844 8 S HN 0.484 nan 8.310 nan 0.000 0.459 12 K N 0.617 120.951 120.400 -0.110 0.000 2.076 12 K HA 0.107 4.427 4.320 -0.000 0.000 0.204 12 K C 1.261 177.591 176.600 -0.451 0.000 1.051 12 K CA 1.320 57.416 56.287 -0.317 0.000 0.949 12 K CB -0.779 31.459 32.500 -0.436 0.000 0.726 12 K HN 0.319 nan 8.250 nan 0.000 0.443 13 Y N 0.029 120.324 120.300 -0.009 0.000 2.481 13 Y HA 0.269 4.819 4.550 -0.000 0.000 0.247 13 Y C 0.575 176.469 175.900 -0.011 0.000 1.151 13 Y CA -0.768 57.324 58.100 -0.013 0.000 1.238 13 Y CB 0.578 39.025 38.460 -0.023 0.000 1.179 13 Y HN 0.300 nan 8.280 nan 0.000 0.524 14 N N 0.770 119.524 118.700 0.090 0.000 2.714 14 N HA -0.218 4.522 4.740 -0.000 0.000 0.250 14 N C -0.487 175.068 175.510 0.076 0.000 1.117 14 N CA 0.708 53.798 53.050 0.065 0.000 0.719 14 N CB -1.392 37.124 38.487 0.048 0.000 1.081 14 N HN 0.373 nan 8.380 nan 0.000 0.557 15 I N 1.523 122.147 120.570 0.091 0.000 2.618 15 I HA -0.069 4.101 4.170 -0.000 0.000 0.284 15 I C 1.021 177.172 176.117 0.057 0.000 1.146 15 I CA -0.141 61.198 61.300 0.064 0.000 1.425 15 I CB 0.350 38.376 38.000 0.044 0.000 1.383 15 I HN 0.217 nan 8.210 nan 0.000 0.562 16 N N 2.705 121.438 118.700 0.056 0.000 2.485 16 N HA 0.181 4.921 4.740 -0.000 0.000 0.280 16 N C 0.391 175.936 175.510 0.059 0.000 1.205 16 N CA -0.814 52.268 53.050 0.053 0.000 0.959 16 N CB 0.670 39.187 38.487 0.050 0.000 1.206 16 N HN 0.300 nan 8.380 nan 0.000 0.545 17 E N -0.904 119.328 120.200 0.054 0.000 2.153 17 E HA -0.158 4.192 4.350 -0.000 0.000 0.194 17 E C 1.742 178.380 176.600 0.063 0.000 0.988 17 E CA 1.158 57.593 56.400 0.057 0.000 0.811 17 E CB -0.434 29.293 29.700 0.046 0.000 0.746 17 E HN 0.615 nan 8.360 nan 0.000 0.466 18 R N 0.143 120.678 120.500 0.058 0.000 2.073 18 R HA -0.117 4.223 4.340 -0.000 0.000 0.234 18 R C 2.394 178.740 176.300 0.077 0.000 1.134 18 R CA 1.665 57.799 56.100 0.058 0.000 0.952 18 R CB -0.474 29.856 30.300 0.050 0.000 0.850 18 R HN 0.255 nan 8.270 nan 0.000 0.433 19 V N 1.308 121.275 119.914 0.088 0.000 2.407 19 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 19 V C 2.295 178.481 176.094 0.153 0.000 1.055 19 V CA 1.574 63.941 62.300 0.112 0.000 1.049 19 V CB -0.339 31.544 31.823 0.100 0.000 0.662 19 V HN 0.343 nan 8.190 nan 0.000 0.455 20 L N -0.458 120.850 121.223 0.142 0.000 2.093 20 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 20 L C 2.545 179.544 176.870 0.215 0.000 1.085 20 L CA 1.579 56.543 54.840 0.207 0.000 0.755 20 L CB -0.563 41.588 42.059 0.154 0.000 0.904 20 L HN 0.383 nan 8.230 nan 0.000 0.435 21 E N 0.088 120.366 120.200 0.130 0.000 2.106 21 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 21 E C 2.363 179.009 176.600 0.077 0.000 0.984 21 E CA 0.882 57.333 56.400 0.086 0.000 0.806 21 E CB -0.105 29.627 29.700 0.053 0.000 0.750 21 E HN 0.434 nan 8.360 nan 0.000 0.458 22 L N 0.387 121.666 121.223 0.094 0.000 2.042 22 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 22 L C 2.585 179.528 176.870 0.122 0.000 1.076 22 L CA 1.300 56.184 54.840 0.075 0.000 0.749 22 L CB -0.471 41.636 42.059 0.079 0.000 0.893 22 L HN 0.224 nan 8.230 nan 0.000 0.432 23 Y N 1.243 121.601 120.300 0.096 0.000 2.128 23 Y HA -0.330 4.220 4.550 0.000 0.000 0.284 23 Y C 2.585 178.594 175.900 0.181 0.000 1.154 23 Y CA 2.192 60.413 58.100 0.201 0.000 1.149 23 Y CB -0.762 37.819 38.460 0.202 0.000 0.976 23 Y HN 0.267 nan 8.280 nan 0.000 0.505 24 E N 0.995 121.087 120.200 -0.179 0.000 2.077 24 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 24 E C 2.176 178.679 176.600 -0.162 0.000 0.989 24 E CA 1.807 58.046 56.400 -0.268 0.000 0.800 24 E CB -0.720 28.922 29.700 -0.096 0.000 0.746 24 E HN 0.703 nan 8.360 nan 0.000 0.452 25 R N -0.201 120.249 120.500 -0.083 0.000 2.062 25 R HA 0.103 4.443 4.340 -0.000 0.000 0.231 25 R C 2.881 179.118 176.300 -0.105 0.000 1.136 25 R CA 1.283 57.333 56.100 -0.082 0.000 0.948 25 R CB -0.400 29.861 30.300 -0.065 0.000 0.845 25 R HN 0.423 nan 8.270 nan 0.000 0.430 26 A N 1.195 123.962 122.820 -0.089 0.000 1.908 26 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 26 A C 2.105 179.682 177.584 -0.013 0.000 1.181 26 A CA 1.247 53.213 52.037 -0.117 0.000 0.627 26 A CB -0.519 18.349 19.000 -0.220 0.000 0.818 26 A HN 0.231 nan 8.150 nan 0.000 0.445 27 L N 0.240 121.500 121.223 0.061 0.000 2.056 27 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 27 L C 1.914 178.715 176.870 -0.115 0.000 1.078 27 L CA 2.031 56.880 54.840 0.016 0.000 0.749 27 L CB -0.662 41.315 42.059 -0.136 0.000 0.901 27 L HN 0.326 nan 8.230 nan 0.000 0.433 28 N N -0.035 118.595 118.700 -0.118 0.000 2.120 28 N HA -0.176 4.564 4.740 -0.000 0.000 0.188 28 N C 1.449 176.899 175.510 -0.100 0.000 1.024 28 N CA 1.525 54.514 53.050 -0.101 0.000 0.852 28 N CB -0.420 38.018 38.487 -0.083 0.000 1.003 28 N HN 0.389 nan 8.380 nan 0.000 0.424 29 D N 0.089 120.417 120.400 -0.120 0.000 2.178 29 D HA -0.094 4.546 4.640 -0.000 0.000 0.201 29 D C 1.840 178.109 176.300 -0.052 0.000 0.980 29 D CA 0.672 54.601 54.000 -0.119 0.000 0.842 29 D CB -0.133 40.504 40.800 -0.271 0.000 0.948 29 D HN 0.275 nan 8.370 nan 0.000 0.472 30 V N -1.362 118.469 119.914 -0.140 0.000 3.623 30 V HA 0.070 4.190 4.120 -0.000 0.000 0.271 30 V C 1.852 177.745 176.094 -0.335 0.000 1.248 30 V CA 0.640 62.832 62.300 -0.181 0.000 1.156 30 V CB -0.232 31.360 31.823 -0.385 0.000 0.870 30 V HN 0.001 nan 8.190 nan 0.000 0.453 31 E N 1.842 121.907 120.200 -0.224 0.000 2.058 31 E HA -0.245 4.105 4.350 -0.000 0.000 0.194 31 E C 2.327 178.936 176.600 0.015 0.000 0.997 31 E CA 2.387 58.710 56.400 -0.128 0.000 0.801 31 E CB -0.149 29.513 29.700 -0.064 0.000 0.746 31 E HN 0.728 nan 8.360 nan 0.000 0.450 32 K N 1.076 121.491 120.400 0.026 0.000 2.097 32 K HA -0.144 4.176 4.320 -0.000 0.000 0.205 32 K C 1.827 178.477 176.600 0.083 0.000 1.050 32 K CA 1.561 57.877 56.287 0.048 0.000 0.938 32 K CB -0.664 31.849 32.500 0.020 0.000 0.718 32 K HN 0.137 nan 8.250 nan 0.000 0.442 33 E N -0.233 120.031 120.200 0.106 0.000 2.077 33 E HA -0.096 4.254 4.350 -0.000 0.000 0.193 33 E C 1.916 178.745 176.600 0.382 0.000 0.989 33 E CA 0.999 57.493 56.400 0.156 0.000 0.800 33 E CB -0.401 29.462 29.700 0.271 0.000 0.746 33 E HN 0.550 nan 8.360 nan 0.000 0.452 34 F N 1.838 121.882 119.950 0.155 0.000 2.126 34 F HA -0.183 4.344 4.527 0.000 0.000 0.299 34 F C 2.550 178.407 175.800 0.095 0.000 1.096 34 F CA 0.967 59.059 58.000 0.154 0.000 1.255 34 F CB -0.984 38.032 39.000 0.026 0.000 0.997 34 F HN -0.080 nan 8.300 nan 0.000 0.479 35 K N -0.923 119.623 120.400 0.243 0.000 2.097 35 K HA -0.226 4.094 4.320 -0.000 0.000 0.206 35 K C 1.855 178.497 176.600 0.070 0.000 1.049 35 K CA 1.273 57.632 56.287 0.120 0.000 0.933 35 K CB -1.400 31.151 32.500 0.085 0.000 0.717 35 K HN 0.555 nan 8.250 nan 0.000 0.442 36 Y N -0.044 120.201 120.300 -0.092 0.000 2.181 36 Y HA -0.241 4.309 4.550 -0.000 0.000 0.288 36 Y C 1.939 177.676 175.900 -0.273 0.000 1.146 36 Y CA 1.496 59.456 58.100 -0.233 0.000 1.164 36 Y CB -0.323 37.913 38.460 -0.374 0.000 0.982 36 Y HN 0.200 nan 8.280 nan 0.000 0.515 37 Y N 0.528 120.893 120.300 0.108 0.000 2.293 37 Y HA -0.175 4.375 4.550 -0.000 0.000 0.291 37 Y C 2.176 178.007 175.900 -0.115 0.000 1.137 37 Y CA 1.389 59.469 58.100 -0.034 0.000 1.202 37 Y CB -0.732 37.720 38.460 -0.014 0.000 0.990 37 Y HN 0.180 nan 8.280 nan 0.000 0.537 38 D N 0.072 120.485 120.400 0.021 0.000 2.178 38 D HA -0.144 4.496 4.640 -0.000 0.000 0.201 38 D C 1.786 178.055 176.300 -0.052 0.000 0.980 38 D CA 1.289 55.277 54.000 -0.019 0.000 0.842 38 D CB -0.167 40.632 40.800 -0.002 0.000 0.948 38 D HN 0.499 nan 8.370 nan 0.000 0.472 39 E N 0.001 120.136 120.200 -0.108 0.000 2.107 39 E HA -0.058 4.292 4.350 -0.000 0.000 0.191 39 E C 2.271 178.804 176.600 -0.111 0.000 0.982 39 E CA 0.372 56.698 56.400 -0.123 0.000 0.809 39 E CB 0.077 29.659 29.700 -0.196 0.000 0.756 39 E HN 0.303 nan 8.360 nan 0.000 0.459 40 I N 0.907 121.380 120.570 -0.162 0.000 2.252 40 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 40 I C 2.744 178.873 176.117 0.021 0.000 1.102 40 I CA 0.952 62.205 61.300 -0.080 0.000 1.385 40 I CB -0.212 37.739 38.000 -0.082 0.000 1.064 40 I HN 0.028 nan 8.210 nan 0.000 0.414 41 R N 1.150 121.644 120.500 -0.011 0.000 2.091 41 R HA -0.253 4.087 4.340 -0.000 0.000 0.238 41 R C 2.250 178.517 176.300 -0.055 0.000 1.136 41 R CA 2.030 58.106 56.100 -0.040 0.000 0.959 41 R CB -0.229 30.035 30.300 -0.060 0.000 0.856 41 R HN 0.415 nan 8.270 nan 0.000 0.437 42 E N -0.689 119.494 120.200 -0.029 0.000 2.072 42 E HA -0.254 4.096 4.350 -0.000 0.000 0.191 42 E C 1.779 178.365 176.600 -0.023 0.000 0.985 42 E CA 1.183 57.562 56.400 -0.035 0.000 0.801 42 E CB -0.296 29.394 29.700 -0.016 0.000 0.750 42 E HN 0.493 nan 8.360 nan 0.000 0.452 43 Y N 1.636 121.880 120.300 -0.094 0.000 2.145 43 Y HA -0.206 4.344 4.550 0.000 0.000 0.286 43 Y C 1.956 177.800 175.900 -0.094 0.000 1.145 43 Y CA 2.113 60.165 58.100 -0.080 0.000 1.148 43 Y CB -0.190 38.228 38.460 -0.070 0.000 0.981 43 Y HN 0.090 nan 8.280 nan 0.000 0.507 44 N N 0.237 118.932 118.700 -0.008 0.000 2.188 44 N HA -0.178 4.562 4.740 -0.000 0.000 0.184 44 N C 1.812 177.114 175.510 -0.345 0.000 1.018 44 N CA 1.401 54.364 53.050 -0.146 0.000 0.858 44 N CB -0.527 37.916 38.487 -0.073 0.000 0.989 44 N HN 0.467 nan 8.380 nan 0.000 0.426 45 Q N 0.730 120.338 119.800 -0.320 0.000 2.084 45 Q HA -0.057 4.283 4.340 -0.000 0.000 0.202 45 Q C 1.925 177.735 176.000 -0.317 0.000 0.978 45 Q CA 1.026 56.592 55.803 -0.394 0.000 0.844 45 Q CB -0.396 28.142 28.738 -0.334 0.000 0.898 45 Q HN 0.285 nan 8.270 nan 0.000 0.426 46 L N 0.642 121.712 121.223 -0.255 0.000 2.027 46 L HA -0.104 4.236 4.340 -0.000 0.000 0.206 46 L C 2.183 178.918 176.870 -0.224 0.000 1.074 46 L CA 2.217 56.932 54.840 -0.209 0.000 0.745 46 L CB -0.768 41.167 42.059 -0.207 0.000 0.898 46 L HN 0.267 nan 8.230 nan 0.000 0.433 47 K N -1.022 119.174 120.400 -0.339 0.000 2.059 47 K HA -0.196 4.124 4.320 -0.000 0.000 0.212 47 K C 1.848 178.377 176.600 -0.119 0.000 1.050 47 K CA 2.341 58.464 56.287 -0.273 0.000 0.927 47 K CB -0.273 32.034 32.500 -0.321 0.000 0.714 47 K HN 0.290 nan 8.250 nan 0.000 0.447 48 V N 1.143 120.976 119.914 -0.135 0.000 2.358 48 V HA -0.206 3.914 4.120 -0.000 0.000 0.246 48 V C 2.240 178.447 176.094 0.188 0.000 1.047 48 V CA 1.478 63.785 62.300 0.012 0.000 1.035 48 V CB -0.415 31.324 31.823 -0.141 0.000 0.658 48 V HN 0.385 nan 8.190 nan 0.000 0.452 49 L N 0.297 121.559 121.223 0.065 0.000 2.012 49 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 49 L C 2.390 179.350 176.870 0.149 0.000 1.073 49 L CA 2.008 56.942 54.840 0.156 0.000 0.748 49 L CB -0.785 41.333 42.059 0.098 0.000 0.891 49 L HN 0.194 nan 8.230 nan 0.000 0.431 50 K N -0.615 119.824 120.400 0.066 0.000 2.032 50 K HA -0.187 4.133 4.320 -0.000 0.000 0.209 50 K C 2.063 178.718 176.600 0.092 0.000 1.048 50 K CA 1.511 57.828 56.287 0.052 0.000 0.927 50 K CB -0.435 32.060 32.500 -0.008 0.000 0.712 50 K HN 0.522 nan 8.250 nan 0.000 0.441 51 A N 0.914 123.805 122.820 0.118 0.000 1.883 51 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 51 A C 1.975 179.639 177.584 0.134 0.000 1.186 51 A CA 1.369 53.471 52.037 0.109 0.000 0.624 51 A CB -0.764 18.291 19.000 0.092 0.000 0.822 51 A HN 0.195 nan 8.150 nan 0.000 0.444 52 F N 0.224 120.207 119.950 0.055 0.000 2.095 52 F HA -0.228 4.299 4.527 -0.000 0.000 0.298 52 F C 2.821 178.611 175.800 -0.017 0.000 1.104 52 F CA 2.112 60.135 58.000 0.038 0.000 1.232 52 F CB -0.462 38.567 39.000 0.048 0.000 0.987 52 F HN 0.314 nan 8.300 nan 0.000 0.475 53 Q N -0.339 119.573 119.800 0.187 0.000 2.119 53 Q HA -0.188 4.152 4.340 -0.000 0.000 0.201 53 Q C 2.025 178.052 176.000 0.044 0.000 0.972 53 Q CA 1.539 57.392 55.803 0.083 0.000 0.847 53 Q CB -0.302 28.473 28.738 0.062 0.000 0.903 53 Q HN 0.511 nan 8.270 nan 0.000 0.433 54 E N 0.600 120.827 120.200 0.045 0.000 2.204 54 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 54 E C 1.379 177.986 176.600 0.011 0.000 0.989 54 E CA 0.787 57.202 56.400 0.026 0.000 0.824 54 E CB 0.126 29.843 29.700 0.028 0.000 0.756 54 E HN 0.154 nan 8.360 nan 0.000 0.477 55 E N 0.765 120.960 120.200 -0.009 0.000 2.479 55 E HA 0.012 4.362 4.350 -0.000 0.000 0.193 55 E C -0.432 176.128 176.600 -0.066 0.000 1.049 55 E CA -0.010 56.365 56.400 -0.042 0.000 0.870 55 E CB -0.156 29.494 29.700 -0.084 0.000 0.944 55 E HN 0.030 nan 8.360 nan 0.000 0.492 56 R N 0.378 120.857 120.500 -0.036 0.000 3.416 56 R HA -0.166 4.174 4.340 -0.000 0.000 0.263 56 R C -0.487 175.772 176.300 -0.068 0.000 1.053 56 R CA 0.457 56.545 56.100 -0.020 0.000 0.705 56 R CB -1.975 28.337 30.300 0.020 0.000 1.124 56 R HN 0.183 nan 8.270 nan 0.000 0.444 57 I N 1.243 121.688 120.570 -0.208 0.000 2.752 57 I HA -0.052 4.118 4.170 -0.000 0.000 0.289 57 I C 1.436 177.451 176.117 -0.171 0.000 1.197 57 I CA 0.811 61.856 61.300 -0.425 0.000 1.432 57 I CB 0.366 38.129 38.000 -0.396 0.000 1.359 57 I HN 0.401 nan 8.210 nan 0.000 0.571 58 S N 3.221 118.889 115.700 -0.053 0.000 2.697 58 S HA 0.604 5.074 4.470 -0.000 0.000 0.289 58 S C 0.870 175.153 174.600 -0.528 0.000 1.149 58 S CA -0.094 57.999 58.200 -0.177 0.000 0.850 58 S CB 1.565 64.710 63.200 -0.092 0.000 1.151 58 S HN 0.611 nan 8.310 nan 0.000 0.491 59 E N 0.977 120.914 120.200 -0.439 0.000 2.187 59 E HA -0.165 4.185 4.350 -0.000 0.000 0.199 59 E C 1.947 178.273 176.600 -0.456 0.000 1.004 59 E CA 2.255 58.374 56.400 -0.467 0.000 0.813 59 E CB -1.583 28.050 29.700 -0.112 0.000 0.736 59 E HN 1.067 nan 8.360 nan 0.000 0.468 60 S N -0.446 115.040 115.700 -0.356 0.000 2.507 60 S HA -0.093 4.377 4.470 -0.000 0.000 0.235 60 S C 1.592 175.959 174.600 -0.388 0.000 0.988 60 S CA 1.081 59.090 58.200 -0.318 0.000 0.944 60 S CB -0.444 62.574 63.200 -0.302 0.000 0.762 60 S HN 0.799 nan 8.310 nan 0.000 0.526 61 H N -0.009 118.793 119.070 -0.447 0.000 2.539 61 H HA 0.297 4.853 4.556 0.000 0.000 0.267 61 H C -0.383 174.921 175.328 -0.039 0.000 0.982 61 H CA 0.100 55.975 56.048 -0.289 0.000 1.146 61 H CB -0.070 29.412 29.762 -0.465 0.000 1.382 61 H HN 0.367 nan 8.280 nan 0.000 0.577 62 F N 2.318 122.303 119.950 0.057 0.000 2.640 62 F HA 0.145 4.672 4.527 -0.000 0.000 0.354 62 F C 0.908 176.746 175.800 0.063 0.000 1.213 62 F CA -1.164 56.886 58.000 0.083 0.000 1.314 62 F CB -1.304 37.724 39.000 0.046 0.000 1.679 62 F HN -0.052 nan 8.300 nan 0.000 0.622 63 T N -2.254 112.443 114.554 0.237 0.000 2.828 63 T HA 0.243 4.593 4.350 -0.000 0.000 0.290 63 T C 0.302 175.067 174.700 0.109 0.000 1.019 63 T CA -0.653 61.522 62.100 0.125 0.000 1.031 63 T CB 1.414 70.336 68.868 0.091 0.000 1.001 63 T HN 0.260 nan 8.240 nan 0.000 0.531 64 N N 0.838 119.574 118.700 0.060 0.000 2.723 64 N HA 0.227 4.967 4.740 -0.000 0.000 0.290 64 N C -0.440 175.073 175.510 0.005 0.000 1.882 64 N CA -0.494 52.580 53.050 0.040 0.000 0.851 64 N CB 0.365 38.877 38.487 0.041 0.000 1.234 64 N HN 0.798 nan 8.380 nan 0.000 0.491 65 S N -0.431 115.260 115.700 -0.015 0.000 2.593 65 S HA 0.631 5.101 4.470 -0.000 0.000 0.269 65 S C 0.458 175.011 174.600 -0.078 0.000 1.334 65 S CA -0.525 57.651 58.200 -0.039 0.000 1.015 65 S CB 1.214 64.390 63.200 -0.040 0.000 0.912 65 S HN 0.411 nan 8.310 nan 0.000 0.541 66 S N 0.784 116.443 115.700 -0.068 0.000 2.704 66 S HA 0.881 5.351 4.470 -0.000 0.000 0.296 66 S C 0.837 175.387 174.600 -0.083 0.000 1.138 66 S CA -0.304 57.847 58.200 -0.082 0.000 0.875 66 S CB 0.608 63.774 63.200 -0.057 0.000 1.151 66 S HN 2.158 nan 8.310 nan 0.000 0.500 67 G N 1.099 109.842 108.800 -0.095 0.000 2.672 67 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.324 67 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.324 67 G C 0.534 175.418 174.900 -0.026 0.000 1.286 67 G CA 1.124 46.146 45.100 -0.130 0.000 1.004 67 G HN 0.957 nan 8.290 nan 0.000 0.548 68 Y N 2.066 122.351 120.300 -0.025 0.000 2.333 68 Y HA 0.197 4.747 4.550 0.000 0.000 0.290 68 Y C 2.782 178.659 175.900 -0.037 0.000 1.144 68 Y CA 1.522 59.607 58.100 -0.024 0.000 1.228 68 Y CB -0.907 37.544 38.460 -0.015 0.000 0.985 68 Y HN 1.824 nan 8.280 nan 0.000 0.542 69 G N -1.246 107.618 108.800 0.107 0.000 2.249 69 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.273 69 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.273 69 G C -0.141 174.791 174.900 0.054 0.000 1.036 69 G CA 0.217 45.341 45.100 0.040 0.000 0.824 69 G HN 0.239 nan 8.290 nan 0.000 0.504 70 Y N -0.647 119.706 120.300 0.088 0.000 2.526 70 Y HA 0.262 4.812 4.550 -0.000 0.000 0.330 70 Y C 1.593 177.515 175.900 0.036 0.000 1.156 70 Y CA -0.092 58.044 58.100 0.060 0.000 1.419 70 Y CB 0.674 39.181 38.460 0.078 0.000 1.250 70 Y HN 0.786 nan 8.280 nan 0.000 0.540 71 N N 1.167 119.882 118.700 0.026 0.000 2.740 71 N HA -0.201 4.539 4.740 -0.000 0.000 0.248 71 N C -0.918 174.603 175.510 0.017 0.000 1.062 71 N CA 0.875 53.937 53.050 0.020 0.000 0.704 71 N CB -1.052 37.443 38.487 0.013 0.000 0.968 71 N HN 0.674 nan 8.380 nan 0.000 0.547 72 D N 0.799 121.213 120.400 0.023 0.000 2.383 72 D HA 0.096 4.736 4.640 -0.000 0.000 0.245 72 D C 1.792 178.121 176.300 0.048 0.000 1.263 72 D CA -0.221 53.796 54.000 0.028 0.000 0.936 72 D CB -0.141 40.673 40.800 0.023 0.000 1.053 72 D HN 0.563 nan 8.370 nan 0.000 0.507 73 I N 1.340 121.933 120.570 0.038 0.000 2.394 73 I HA 0.040 4.210 4.170 -0.000 0.000 0.251 73 I C 1.857 178.087 176.117 0.188 0.000 1.136 73 I CA 0.912 62.250 61.300 0.063 0.000 1.425 73 I CB -0.186 37.788 38.000 -0.044 0.000 1.079 73 I HN 0.283 nan 8.210 nan 0.000 0.425 74 G N 1.345 110.261 108.800 0.194 0.000 2.404 74 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.215 74 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.215 74 G C 1.860 176.940 174.900 0.300 0.000 1.174 74 G CA 0.826 46.150 45.100 0.372 0.000 0.780 74 G HN 0.441 nan 8.290 nan 0.000 0.537 75 R N 0.445 121.035 120.500 0.150 0.000 2.083 75 R HA -0.103 4.237 4.340 -0.000 0.000 0.237 75 R C 1.896 178.215 176.300 0.030 0.000 1.137 75 R CA 1.925 58.052 56.100 0.045 0.000 0.951 75 R CB -0.347 29.962 30.300 0.015 0.000 0.851 75 R HN 0.200 nan 8.270 nan 0.000 0.434 76 D N -0.212 120.230 120.400 0.071 0.000 2.183 76 D HA -0.048 4.592 4.640 -0.000 0.000 0.203 76 D C 1.904 178.252 176.300 0.081 0.000 0.969 76 D CA 1.099 55.138 54.000 0.064 0.000 0.842 76 D CB -0.054 40.786 40.800 0.066 0.000 0.957 76 D HN 0.178 nan 8.370 nan 0.000 0.484 77 S N 0.605 116.390 115.700 0.141 0.000 2.406 77 S HA -0.073 4.397 4.470 -0.000 0.000 0.228 77 S C 1.825 176.468 174.600 0.072 0.000 1.020 77 S CA 0.121 58.392 58.200 0.119 0.000 0.965 77 S CB -0.045 63.236 63.200 0.135 0.000 0.798 77 S HN 0.138 nan 8.310 nan 0.000 0.488 78 L N 2.315 123.559 121.223 0.034 0.000 2.093 78 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 78 L C 1.461 178.291 176.870 -0.067 0.000 1.085 78 L CA 1.772 56.510 54.840 -0.171 0.000 0.755 78 L CB -0.676 41.084 42.059 -0.497 0.000 0.904 78 L HN 0.074 nan 8.230 nan 0.000 0.435 79 D N -0.527 119.836 120.400 -0.061 0.000 2.144 79 D HA -0.167 4.473 4.640 -0.000 0.000 0.199 79 D C 2.314 178.662 176.300 0.081 0.000 0.984 79 D CA 1.090 55.082 54.000 -0.012 0.000 0.834 79 D CB -0.057 40.753 40.800 0.017 0.000 0.955 79 D HN 0.384 nan 8.370 nan 0.000 0.465 80 R N 0.235 120.775 120.500 0.066 0.000 2.075 80 R HA -0.032 4.308 4.340 -0.000 0.000 0.232 80 R C 2.410 178.760 176.300 0.084 0.000 1.126 80 R CA 0.503 56.648 56.100 0.074 0.000 0.963 80 R CB -0.345 29.986 30.300 0.052 0.000 0.858 80 R HN 0.081 nan 8.270 nan 0.000 0.435 81 V N 0.309 120.261 119.914 0.063 0.000 2.287 81 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 81 V C 1.912 178.089 176.094 0.137 0.000 1.053 81 V CA 1.731 64.059 62.300 0.045 0.000 1.027 81 V CB -0.609 31.170 31.823 -0.073 0.000 0.646 81 V HN 0.233 nan 8.190 nan 0.000 0.447 82 Y N 0.654 120.964 120.300 0.016 0.000 2.165 82 Y HA -0.213 4.337 4.550 0.000 0.000 0.286 82 Y C 2.525 178.554 175.900 0.215 0.000 1.155 82 Y CA 1.330 59.500 58.100 0.115 0.000 1.164 82 Y CB -1.034 37.498 38.460 0.121 0.000 0.978 82 Y HN 0.193 nan 8.280 nan 0.000 0.513 83 A N 0.063 123.068 122.820 0.308 0.000 1.908 83 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 83 A C 2.223 179.913 177.584 0.177 0.000 1.181 83 A CA 2.055 54.231 52.037 0.233 0.000 0.627 83 A CB -0.861 18.232 19.000 0.156 0.000 0.818 83 A HN 0.497 nan 8.150 nan 0.000 0.445 84 N N 0.297 119.071 118.700 0.124 0.000 2.058 84 N HA -0.098 4.642 4.740 -0.000 0.000 0.191 84 N C 1.563 177.101 175.510 0.048 0.000 1.037 84 N CA 1.847 54.943 53.050 0.076 0.000 0.848 84 N CB -0.443 38.076 38.487 0.054 0.000 1.021 84 N HN 0.511 nan 8.380 nan 0.000 0.422 85 I N -0.517 120.053 120.570 -0.000 0.000 2.208 85 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 85 I C 1.224 177.229 176.117 -0.187 0.000 1.097 85 I CA 1.070 62.291 61.300 -0.132 0.000 1.363 85 I CB -0.282 37.545 38.000 -0.289 0.000 1.051 85 I HN 0.035 nan 8.210 nan 0.000 0.413 86 F N 0.920 120.868 119.950 -0.002 0.000 2.811 86 F HA 0.090 4.617 4.527 -0.000 0.000 0.301 86 F C 0.853 176.675 175.800 0.037 0.000 1.151 86 F CA 0.133 58.136 58.000 0.005 0.000 1.412 86 F CB -0.481 38.525 39.000 0.011 0.000 1.113 86 F HN 0.093 nan 8.300 nan 0.000 0.579 87 N N 1.063 119.867 118.700 0.174 0.000 2.725 87 N HA -0.169 4.571 4.740 -0.000 0.000 0.251 87 N C -0.033 175.559 175.510 0.137 0.000 1.031 87 N CA 1.229 54.356 53.050 0.128 0.000 0.720 87 N CB -1.712 36.836 38.487 0.102 0.000 0.930 87 N HN 0.412 nan 8.380 nan 0.000 0.543 88 T N -4.226 110.423 114.554 0.158 0.000 2.950 88 T HA 0.459 4.809 4.350 -0.000 0.000 0.288 88 T C 1.250 176.010 174.700 0.100 0.000 1.035 88 T CA -0.817 61.362 62.100 0.132 0.000 1.028 88 T CB 2.247 71.204 68.868 0.148 0.000 1.109 88 T HN 0.036 nan 8.240 nan 0.000 0.514 89 E N 0.624 120.868 120.200 0.073 0.000 2.077 89 E HA 0.027 4.377 4.350 -0.000 0.000 0.193 89 E C 0.353 176.988 176.600 0.059 0.000 0.989 89 E CA 0.912 57.342 56.400 0.050 0.000 0.800 89 E CB 0.127 29.838 29.700 0.018 0.000 0.746 89 E HN 0.635 nan 8.360 nan 0.000 0.452 90 S N -1.321 114.423 115.700 0.072 0.000 2.651 90 S HA 0.770 5.240 4.470 -0.000 0.000 0.279 90 S C -1.050 173.624 174.600 0.124 0.000 1.148 90 S CA -0.703 57.547 58.200 0.082 0.000 0.837 90 S CB 2.249 65.477 63.200 0.047 0.000 1.138 90 S HN 0.246 nan 8.310 nan 0.000 0.478 91 A N 0.762 123.669 122.820 0.145 0.000 2.609 91 A HA 0.859 5.179 4.320 -0.000 0.000 0.291 91 A C -2.190 175.530 177.584 0.227 0.000 1.096 91 A CA -0.587 51.562 52.037 0.188 0.000 0.684 91 A CB 1.339 20.473 19.000 0.223 0.000 1.282 91 A HN 0.929 nan 8.150 nan 0.000 0.412 92 F N 1.403 121.373 119.950 0.034 0.000 2.831 92 F HA 0.572 5.099 4.527 -0.000 0.000 0.346 92 F C -1.595 174.239 175.800 0.056 0.000 1.224 92 F CA -0.459 57.555 58.000 0.024 0.000 1.048 92 F CB 1.671 40.696 39.000 0.042 0.000 1.339 92 F HN 0.396 nan 8.300 nan 0.000 0.514 93 V N 6.744 126.433 119.914 -0.374 0.000 2.409 93 V HA 0.738 4.858 4.120 -0.000 0.000 0.291 93 V C -0.537 175.322 176.094 -0.392 0.000 1.020 93 V CA -0.630 61.448 62.300 -0.370 0.000 0.848 93 V CB 1.627 33.043 31.823 -0.678 0.000 0.990 93 V HN 0.613 nan 8.190 nan 0.000 0.430 94 R N 5.140 125.532 120.500 -0.181 0.000 2.668 94 R HA 0.429 4.769 4.340 -0.000 0.000 0.272 94 R C -2.409 173.940 176.300 0.081 0.000 1.019 94 R CA -1.869 54.147 56.100 -0.141 0.000 0.894 94 R CB 2.519 32.551 30.300 -0.447 0.000 1.228 94 R HN 0.311 nan 8.270 nan 0.000 0.460 95 P HA -0.051 nan 4.420 nan 0.000 0.233 95 P C 0.559 177.849 177.300 -0.017 0.000 1.167 95 P CA 0.982 64.109 63.100 0.044 0.000 0.770 95 P CB 0.230 31.955 31.700 0.042 0.000 0.837 96 H N -1.092 117.961 119.070 -0.027 0.000 2.495 96 H HA 0.048 4.604 4.556 -0.000 0.000 0.287 96 H C 0.465 175.731 175.328 -0.104 0.000 1.033 96 H CA 0.217 56.227 56.048 -0.063 0.000 1.307 96 H CB -0.394 29.284 29.762 -0.140 0.000 1.401 96 H HN 0.151 nan 8.280 nan 0.000 0.555 97 F N 1.524 121.486 119.950 0.021 0.000 2.538 97 F HA -0.059 4.468 4.527 0.000 0.000 0.371 97 F C 1.712 177.577 175.800 0.107 0.000 1.087 97 F CA -0.207 57.731 58.000 -0.103 0.000 1.250 97 F CB 0.866 39.761 39.000 -0.175 0.000 1.110 97 F HN -0.147 nan 8.300 nan 0.000 0.570 98 V N -0.121 120.103 119.914 0.516 0.000 3.129 98 V HA 0.126 4.246 4.120 -0.000 0.000 0.259 98 V C 0.125 176.330 176.094 0.186 0.000 1.116 98 V CA 1.135 63.596 62.300 0.268 0.000 1.127 98 V CB -1.126 30.818 31.823 0.201 0.000 0.742 98 V HN 0.903 nan 8.190 nan 0.000 0.474 99 N N -1.733 117.095 118.700 0.213 0.000 3.356 99 N HA 0.312 5.052 4.740 -0.000 0.000 0.246 99 N C 0.603 176.147 175.510 0.057 0.000 1.480 99 N CA -0.013 53.099 53.050 0.104 0.000 0.877 99 N CB 0.599 39.128 38.487 0.069 0.000 1.431 99 N HN 0.028 nan 8.380 nan 0.000 0.500 100 G N -0.910 107.874 108.800 -0.026 0.000 2.421 100 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.217 100 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.217 100 G C 0.760 175.616 174.900 -0.073 0.000 1.143 100 G CA 1.474 46.506 45.100 -0.113 0.000 0.784 100 G HN 0.642 nan 8.290 nan 0.000 0.541 101 T N -0.358 114.194 114.554 -0.003 0.000 2.833 101 T HA -0.136 4.214 4.350 -0.000 0.000 0.269 101 T C 1.896 176.655 174.700 0.098 0.000 1.054 101 T CA 1.389 63.506 62.100 0.028 0.000 1.135 101 T CB -0.367 68.518 68.868 0.028 0.000 0.869 101 T HN 0.619 nan 8.240 nan 0.000 0.466 102 H N 0.581 119.666 119.070 0.025 0.000 2.321 102 H HA -0.040 4.516 4.556 -0.000 0.000 0.300 102 H C 2.443 177.826 175.328 0.092 0.000 1.087 102 H CA 1.024 57.145 56.048 0.122 0.000 1.319 102 H CB -0.093 29.813 29.762 0.239 0.000 1.379 102 H HN 0.369 nan 8.280 nan 0.000 0.501 103 A N 0.937 123.675 122.820 -0.138 0.000 1.877 103 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 103 A C 2.470 179.935 177.584 -0.199 0.000 1.186 103 A CA 1.589 53.278 52.037 -0.579 0.000 0.620 103 A CB -0.741 17.654 19.000 -1.008 0.000 0.822 103 A HN 0.483 nan 8.150 nan 0.000 0.443 104 I N -0.277 120.230 120.570 -0.105 0.000 2.179 104 I HA -0.209 3.961 4.170 -0.000 0.000 0.242 104 I C 2.712 178.754 176.117 -0.124 0.000 1.088 104 I CA 1.251 62.535 61.300 -0.027 0.000 1.357 104 I CB -0.621 37.420 38.000 0.069 0.000 1.051 104 I HN 0.391 nan 8.210 nan 0.000 0.409 105 G N 0.267 109.069 108.800 0.003 0.000 2.422 105 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.218 105 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.218 105 G C 1.840 176.852 174.900 0.187 0.000 1.146 105 G CA 0.809 45.963 45.100 0.089 0.000 0.769 105 G HN 0.496 nan 8.290 nan 0.000 0.547 106 A N 1.156 124.089 122.820 0.189 0.000 1.898 106 A HA 0.335 4.655 4.320 -0.000 0.000 0.216 106 A C 2.807 180.413 177.584 0.037 0.000 1.181 106 A CA 2.045 54.191 52.037 0.182 0.000 0.620 106 A CB -0.741 18.426 19.000 0.278 0.000 0.819 106 A HN 0.749 nan 8.150 nan 0.000 0.442 107 A N -0.264 122.502 122.820 -0.090 0.000 1.940 107 A HA -0.042 4.278 4.320 -0.000 0.000 0.219 107 A C 2.174 179.559 177.584 -0.332 0.000 1.176 107 A CA 1.533 53.436 52.037 -0.224 0.000 0.631 107 A CB -0.524 18.265 19.000 -0.351 0.000 0.814 107 A HN 0.480 nan 8.150 nan 0.000 0.446 108 L N -2.474 118.514 121.223 -0.392 0.000 2.007 108 L HA -0.084 4.256 4.340 -0.000 0.000 0.205 108 L C 2.479 179.209 176.870 -0.234 0.000 1.073 108 L CA 1.267 55.862 54.840 -0.408 0.000 0.744 108 L CB -0.685 41.092 42.059 -0.471 0.000 0.898 108 L HN 0.347 nan 8.230 nan 0.000 0.435 109 F N 0.635 120.483 119.950 -0.169 0.000 2.120 109 F HA -0.191 4.336 4.527 0.000 0.000 0.300 109 F C 2.497 178.231 175.800 -0.110 0.000 1.095 109 F CA 1.698 59.620 58.000 -0.130 0.000 1.249 109 F CB -1.105 37.822 39.000 -0.122 0.000 0.995 109 F HN 0.059 nan 8.300 nan 0.000 0.480 110 G N -0.879 107.978 108.800 0.096 0.000 2.450 110 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.220 110 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.220 110 G C 1.326 176.245 174.900 0.032 0.000 1.130 110 G CA 0.925 46.053 45.100 0.048 0.000 0.760 110 G HN 0.303 nan 8.290 nan 0.000 0.557 111 N N -0.205 118.483 118.700 -0.021 0.000 2.238 111 N HA 0.260 5.000 4.740 -0.000 0.000 0.222 111 N C -0.444 175.033 175.510 -0.054 0.000 1.133 111 N CA 0.092 53.120 53.050 -0.035 0.000 0.854 111 N CB 0.920 39.340 38.487 -0.112 0.000 1.041 111 N HN 0.223 nan 8.380 nan 0.000 0.510 112 L N 0.604 121.803 121.223 -0.040 0.000 2.388 112 L HA 0.557 4.897 4.340 -0.000 0.000 0.264 112 L C -0.163 176.709 176.870 0.003 0.000 0.998 112 L CA -0.836 53.980 54.840 -0.041 0.000 0.817 112 L CB 2.063 44.062 42.059 -0.100 0.000 1.338 112 L HN -0.227 nan 8.230 nan 0.000 0.414 113 R N 1.019 121.527 120.500 0.014 0.000 2.867 113 R HA 0.535 4.875 4.340 -0.000 0.000 0.268 113 R C -2.731 173.598 176.300 0.049 0.000 1.014 113 R CA -2.548 53.576 56.100 0.039 0.000 0.946 113 R CB 1.195 31.517 30.300 0.036 0.000 1.208 113 R HN 0.187 nan 8.270 nan 0.000 0.477 114 P HA 0.026 nan 4.420 nan 0.000 0.261 114 P C -0.183 177.142 177.300 0.042 0.000 1.173 114 P CA 0.639 63.780 63.100 0.069 0.000 0.760 114 P CB 0.317 32.062 31.700 0.075 0.000 0.783 115 N N -0.770 117.951 118.700 0.034 0.000 2.984 115 N HA -0.134 4.606 4.740 -0.000 0.000 0.227 115 N C -0.292 175.228 175.510 0.016 0.000 0.903 115 N CA 1.081 54.144 53.050 0.023 0.000 0.995 115 N CB -1.579 36.919 38.487 0.020 0.000 1.065 115 N HN 0.462 nan 8.380 nan 0.000 0.585 116 D N 0.702 121.111 120.400 0.015 0.000 2.358 116 D HA 0.438 5.078 4.640 -0.000 0.000 0.244 116 D C 0.887 177.190 176.300 0.004 0.000 1.163 116 D CA 0.562 54.565 54.000 0.005 0.000 0.945 116 D CB 0.796 41.594 40.800 -0.003 0.000 1.152 116 D HN 0.005 nan 8.370 nan 0.000 0.451 121 I N -2.509 118.028 120.570 -0.055 0.000 4.154 121 I HA 0.391 4.561 4.170 -0.000 0.000 0.334 121 I C 0.213 176.293 176.117 -0.062 0.000 1.371 121 I CA -0.109 61.154 61.300 -0.061 0.000 1.110 121 I CB 0.329 38.295 38.000 -0.057 0.000 1.085 121 I HN 0.448 nan 8.210 nan 0.000 0.398 122 C N 3.000 122.255 119.300 -0.075 0.000 2.395 122 C HA 0.734 5.194 4.460 -0.000 0.000 0.315 122 C C 1.343 176.329 174.990 -0.007 0.000 1.399 122 C CA -0.077 58.909 59.018 -0.054 0.000 1.788 122 C CB -1.765 25.922 27.740 -0.089 0.000 2.564 122 C HN 0.851 nan 8.230 nan 0.000 0.552 126 Y N 0.154 120.554 120.300 0.167 0.000 3.059 126 Y HA -0.047 4.503 4.550 -0.000 0.000 0.343 126 Y C 1.614 177.498 175.900 -0.027 0.000 1.273 126 Y CA 1.197 59.316 58.100 0.030 0.000 1.572 126 Y CB -0.556 37.904 38.460 0.001 0.000 1.228 126 Y HN 0.478 nan 8.280 nan 0.000 0.610 127 D N 1.543 121.792 120.400 -0.252 0.000 2.149 127 D HA -0.182 4.458 4.640 -0.000 0.000 0.198 127 D C 2.254 178.325 176.300 -0.382 0.000 0.990 127 D CA 2.475 56.100 54.000 -0.625 0.000 0.839 127 D CB -0.652 39.922 40.800 -0.377 0.000 0.948 127 D HN 0.825 nan 8.370 nan 0.000 0.460 128 T N -1.149 113.307 114.554 -0.163 0.000 3.007 128 T HA -0.043 4.307 4.350 -0.000 0.000 0.270 128 T C 1.995 176.688 174.700 -0.012 0.000 1.107 128 T CA 0.365 62.421 62.100 -0.073 0.000 1.118 128 T CB -0.280 68.558 68.868 -0.048 0.000 0.889 128 T HN 0.145 nan 8.240 nan 0.000 0.506 129 L N -0.206 121.040 121.223 0.037 0.000 2.558 129 L HA 0.163 4.503 4.340 -0.000 0.000 0.225 129 L C 2.469 179.392 176.870 0.089 0.000 1.128 129 L CA 0.461 55.331 54.840 0.050 0.000 0.868 129 L CB -0.553 41.522 42.059 0.027 0.000 1.006 129 L HN 0.478 nan 8.230 nan 0.000 0.454 130 H N -0.332 118.691 119.070 -0.077 0.000 2.353 130 H HA -0.162 4.394 4.556 -0.000 0.000 0.300 130 H C 1.406 176.677 175.328 -0.095 0.000 1.090 130 H CA 1.079 57.070 56.048 -0.095 0.000 1.327 130 H CB 0.420 30.152 29.762 -0.049 0.000 1.383 130 H HN 0.328 nan 8.280 nan 0.000 0.508 131 D N 0.677 121.121 120.400 0.073 0.000 2.149 131 D HA -0.078 4.562 4.640 -0.000 0.000 0.201 131 D C 2.237 178.554 176.300 0.028 0.000 0.972 131 D CA 0.441 54.464 54.000 0.039 0.000 0.835 131 D CB -0.111 40.715 40.800 0.042 0.000 0.966 131 D HN 0.354 nan 8.370 nan 0.000 0.476 132 I N 0.621 121.201 120.570 0.016 0.000 2.208 132 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 132 I C 2.248 178.276 176.117 -0.149 0.000 1.097 132 I CA 0.906 62.209 61.300 0.007 0.000 1.363 132 I CB -0.105 37.880 38.000 -0.025 0.000 1.051 132 I HN -0.021 nan 8.210 nan 0.000 0.413 133 I N -0.128 120.308 120.570 -0.222 0.000 2.286 133 I HA -0.008 4.162 4.170 -0.000 0.000 0.245 133 I C 1.290 177.260 176.117 -0.243 0.000 1.104 133 I CA 0.796 61.877 61.300 -0.365 0.000 1.397 133 I CB -0.643 36.952 38.000 -0.676 0.000 1.072 133 I HN 0.447 nan 8.210 nan 0.000 0.417 137 D N 1.049 121.450 120.400 0.002 0.000 2.352 137 D HA 0.029 4.669 4.640 -0.000 0.000 0.236 137 D C 1.154 177.455 176.300 0.001 0.000 1.148 137 D CA 0.187 54.187 54.000 -0.001 0.000 0.844 137 D CB 0.061 40.859 40.800 -0.003 0.000 0.933 137 D HN 0.149 nan 8.370 nan 0.000 0.507 138 S N -0.960 114.743 115.700 0.005 0.000 2.524 138 S HA 0.078 4.548 4.470 -0.000 0.000 0.216 138 S C 0.737 175.339 174.600 0.004 0.000 0.987 138 S CA -0.336 57.867 58.200 0.005 0.000 0.909 138 S CB -0.026 63.179 63.200 0.008 0.000 0.781 138 S HN 0.067 nan 8.310 nan 0.000 0.521 139 K N 1.427 121.831 120.400 0.006 0.000 2.138 139 K HA 0.418 4.738 4.320 -0.000 0.000 0.263 139 K C -0.786 175.816 176.600 0.004 0.000 0.965 139 K CA -0.541 55.750 56.287 0.007 0.000 0.868 139 K CB 1.530 34.038 32.500 0.013 0.000 1.083 139 K HN 0.041 nan 8.250 nan 0.000 0.443 140 K N 2.645 123.047 120.400 0.003 0.000 2.334 140 K HA 0.167 4.487 4.320 -0.000 0.000 0.265 140 K C 0.007 176.614 176.600 0.012 0.000 1.039 140 K CA -0.325 55.962 56.287 -0.000 0.000 0.920 140 K CB 0.724 33.219 32.500 -0.009 0.000 1.160 140 K HN 0.545 nan 8.250 nan 0.000 0.451 141 V N 0.397 120.328 119.914 0.028 0.000 3.337 141 V HA 0.374 4.494 4.120 -0.000 0.000 0.307 141 V C 0.607 176.753 176.094 0.087 0.000 1.505 141 V CA 0.178 62.506 62.300 0.045 0.000 1.072 141 V CB 0.292 32.142 31.823 0.045 0.000 0.929 141 V HN 0.852 nan 8.190 nan 0.000 0.455 142 G N 1.956 110.822 108.800 0.110 0.000 2.198 142 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.257 142 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.257 142 G C 0.250 175.403 174.900 0.421 0.000 1.042 142 G CA 0.712 45.961 45.100 0.248 0.000 0.791 142 G HN 1.517 nan 8.290 nan 0.000 0.502 143 S N -1.139 114.736 115.700 0.292 0.000 2.608 143 S HA 0.557 5.027 4.470 -0.000 0.000 0.261 143 S C 1.786 176.595 174.600 0.348 0.000 1.314 143 S CA -0.102 58.279 58.200 0.302 0.000 0.992 143 S CB 1.139 64.398 63.200 0.097 0.000 0.935 143 S HN 0.425 nan 8.310 nan 0.000 0.564 144 L N 0.521 121.761 121.223 0.029 0.000 2.021 144 L HA -0.190 4.150 4.340 -0.000 0.000 0.215 144 L C 3.115 180.017 176.870 0.052 0.000 1.074 144 L CA 2.069 56.848 54.840 -0.102 0.000 0.760 144 L CB -0.568 41.269 42.059 -0.370 0.000 0.889 144 L HN 0.811 nan 8.230 nan 0.000 0.433 145 R N 0.453 120.957 120.500 0.007 0.000 2.091 145 R HA -0.215 4.125 4.340 -0.000 0.000 0.238 145 R C 2.073 178.384 176.300 0.018 0.000 1.136 145 R CA 1.927 58.033 56.100 0.010 0.000 0.959 145 R CB -0.168 30.123 30.300 -0.015 0.000 0.856 145 R HN 0.453 nan 8.270 nan 0.000 0.437 146 E N -0.901 119.308 120.200 0.015 0.000 2.204 146 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 146 E C 0.799 177.254 176.600 -0.241 0.000 0.990 146 E CA 0.982 57.320 56.400 -0.104 0.000 0.821 146 E CB 0.027 29.646 29.700 -0.135 0.000 0.750 146 E HN 0.488 nan 8.360 nan 0.000 0.477 147 Y N -0.291 120.048 120.300 0.065 0.000 2.495 147 Y HA 0.222 4.772 4.550 -0.000 0.000 0.293 147 Y C 1.396 177.319 175.900 0.038 0.000 1.186 147 Y CA 0.309 58.450 58.100 0.069 0.000 1.266 147 Y CB 0.799 39.340 38.460 0.135 0.000 1.101 147 Y HN 0.073 nan 8.280 nan 0.000 0.517 148 G N -0.085 108.771 108.800 0.094 0.000 2.143 148 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.249 148 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.249 148 G C -0.231 174.702 174.900 0.055 0.000 0.981 148 G CA 0.185 45.320 45.100 0.058 0.000 0.665 148 G HN 0.124 nan 8.290 nan 0.000 0.528 149 V N 1.600 121.549 119.914 0.058 0.000 2.406 149 V HA 0.371 4.491 4.120 -0.000 0.000 0.272 149 V C 0.852 176.964 176.094 0.029 0.000 1.043 149 V CA -0.442 61.874 62.300 0.027 0.000 0.915 149 V CB 1.303 33.118 31.823 -0.012 0.000 0.988 149 V HN 0.347 nan 8.190 nan 0.000 0.466 150 K N 3.747 124.169 120.400 0.038 0.000 2.126 150 K HA 0.484 4.804 4.320 -0.000 0.000 0.257 150 K C -1.140 175.530 176.600 0.117 0.000 1.007 150 K CA -0.545 55.777 56.287 0.059 0.000 0.928 150 K CB 1.149 33.668 32.500 0.032 0.000 1.013 150 K HN 0.606 nan 8.250 nan 0.000 0.473 151 Y N 0.778 121.055 120.300 -0.038 0.000 2.421 151 Y HA 0.340 4.890 4.550 0.000 0.000 0.339 151 Y C -0.909 174.973 175.900 -0.030 0.000 0.996 151 Y CA -0.702 57.373 58.100 -0.042 0.000 1.046 151 Y CB 1.517 39.944 38.460 -0.055 0.000 1.226 151 Y HN 0.459 nan 8.280 nan 0.000 0.445 155 D N 3.323 123.712 120.400 -0.018 0.000 2.378 155 D HA 0.322 4.962 4.640 -0.000 0.000 0.238 155 D C 0.294 176.593 176.300 -0.002 0.000 1.180 155 D CA 0.129 54.129 54.000 0.000 0.000 0.895 155 D CB 1.256 42.060 40.800 0.006 0.000 1.192 155 D HN 0.374 nan 8.370 nan 0.000 0.438 156 L N 1.072 122.299 121.223 0.007 0.000 2.439 156 L HA 0.152 4.492 4.340 -0.000 0.000 0.269 156 L C 0.940 177.814 176.870 0.007 0.000 1.179 156 L CA 0.278 55.121 54.840 0.005 0.000 0.828 156 L CB 0.287 42.354 42.059 0.013 0.000 1.106 156 L HN 0.112 nan 8.230 nan 0.000 0.467 157 K N 2.228 122.629 120.400 0.003 0.000 2.358 157 K HA 0.160 4.480 4.320 -0.000 0.000 0.260 157 K C -0.921 175.683 176.600 0.005 0.000 0.956 157 K CA -0.554 55.735 56.287 0.004 0.000 0.834 157 K CB 0.954 33.453 32.500 -0.001 0.000 1.102 157 K HN 0.612 nan 8.250 nan 0.000 0.431 158 D N 3.248 123.654 120.400 0.010 0.000 2.772 158 D HA -0.186 4.454 4.640 -0.000 0.000 0.233 158 D C 0.653 176.960 176.300 0.013 0.000 1.143 158 D CA 1.554 55.561 54.000 0.012 0.000 0.700 158 D CB -1.190 39.614 40.800 0.006 0.000 1.076 158 D HN 1.103 nan 8.370 nan 0.000 0.430 159 G N -1.543 107.268 108.800 0.018 0.000 2.196 159 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.268 159 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.268 159 G C 0.484 175.388 174.900 0.007 0.000 0.975 159 G CA 1.160 46.272 45.100 0.020 0.000 0.648 159 G HN 0.565 nan 8.290 nan 0.000 0.538 160 K N -1.125 119.275 120.400 0.001 0.000 2.295 160 K HA 0.712 5.032 4.320 -0.000 0.000 0.239 160 K C 0.543 177.137 176.600 -0.010 0.000 0.991 160 K CA -0.354 55.929 56.287 -0.007 0.000 0.845 160 K CB 2.052 34.547 32.500 -0.010 0.000 1.197 160 K HN 0.620 nan 8.250 nan 0.000 0.441 161 V N 2.379 122.283 119.914 -0.017 0.000 2.557 161 V HA -0.036 4.084 4.120 -0.000 0.000 0.301 161 V C 0.655 176.738 176.094 -0.018 0.000 1.026 161 V CA 0.339 62.626 62.300 -0.021 0.000 1.137 161 V CB 0.390 32.196 31.823 -0.029 0.000 0.917 161 V HN 0.808 nan 8.190 nan 0.000 0.484 162 D N 4.710 125.099 120.400 -0.018 0.000 2.608 162 D HA 0.041 4.681 4.640 -0.000 0.000 0.224 162 D C 0.926 177.214 176.300 -0.019 0.000 1.123 162 D CA -0.228 53.763 54.000 -0.016 0.000 1.030 162 D CB 0.137 40.928 40.800 -0.015 0.000 1.093 162 D HN 0.449 nan 8.370 nan 0.000 0.497 163 I N 2.228 122.787 120.570 -0.018 0.000 2.567 163 I HA -0.222 3.948 4.170 -0.000 0.000 0.257 163 I C 1.582 177.690 176.117 -0.016 0.000 1.184 163 I CA 0.881 62.170 61.300 -0.018 0.000 1.451 163 I CB -0.113 37.877 38.000 -0.016 0.000 1.089 163 I HN 0.241 nan 8.210 nan 0.000 0.441 164 N N -0.461 118.231 118.700 -0.014 0.000 2.171 164 N HA -0.087 4.653 4.740 -0.000 0.000 0.184 164 N C 1.802 177.303 175.510 -0.015 0.000 1.021 164 N CA 1.727 54.770 53.050 -0.013 0.000 0.854 164 N CB -0.523 37.958 38.487 -0.010 0.000 0.994 164 N HN 0.307 nan 8.380 nan 0.000 0.426 165 T N 1.230 115.774 114.554 -0.017 0.000 2.746 165 T HA -0.043 4.307 4.350 -0.000 0.000 0.267 165 T C 2.170 176.855 174.700 -0.025 0.000 1.039 165 T CA 0.732 62.819 62.100 -0.021 0.000 1.142 165 T CB -0.249 68.605 68.868 -0.023 0.000 0.866 165 T HN -0.048 nan 8.240 nan 0.000 0.444 166 V N 1.581 121.479 119.914 -0.026 0.000 2.255 166 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 166 V C 2.422 178.502 176.094 -0.023 0.000 1.051 166 V CA 1.767 64.049 62.300 -0.029 0.000 1.018 166 V CB -0.525 31.281 31.823 -0.028 0.000 0.641 166 V HN 0.485 nan 8.190 nan 0.000 0.445 167 K N 0.119 120.508 120.400 -0.018 0.000 2.103 167 K HA -0.183 4.137 4.320 -0.000 0.000 0.207 167 K C 2.417 179.009 176.600 -0.014 0.000 1.048 167 K CA 1.800 58.078 56.287 -0.014 0.000 0.930 167 K CB -0.382 32.111 32.500 -0.011 0.000 0.716 167 K HN 0.680 nan 8.250 nan 0.000 0.444 168 E N 1.685 121.876 120.200 -0.015 0.000 2.106 168 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 168 E C 1.802 178.392 176.600 -0.017 0.000 0.984 168 E CA 1.115 57.506 56.400 -0.015 0.000 0.806 168 E CB -0.383 29.308 29.700 -0.014 0.000 0.750 168 E HN 0.280 nan 8.360 nan 0.000 0.458 169 E N 0.117 120.304 120.200 -0.023 0.000 2.072 169 E HA -0.044 4.306 4.350 -0.000 0.000 0.191 169 E C 2.365 178.951 176.600 -0.023 0.000 0.985 169 E CA 0.843 57.227 56.400 -0.027 0.000 0.801 169 E CB -0.194 29.482 29.700 -0.039 0.000 0.750 169 E HN 0.562 nan 8.360 nan 0.000 0.452 170 L N 0.695 121.906 121.223 -0.020 0.000 2.083 170 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 170 L C 2.444 179.308 176.870 -0.010 0.000 1.083 170 L CA 1.260 56.091 54.840 -0.015 0.000 0.752 170 L CB -0.285 41.767 42.059 -0.012 0.000 0.899 170 L HN 0.046 nan 8.230 nan 0.000 0.433 171 K N 0.386 120.780 120.400 -0.010 0.000 2.097 171 K HA -0.175 4.145 4.320 -0.000 0.000 0.205 171 K C 2.063 178.659 176.600 -0.007 0.000 1.050 171 K CA 1.380 57.663 56.287 -0.007 0.000 0.938 171 K CB 0.009 32.505 32.500 -0.007 0.000 0.718 171 K HN 0.349 nan 8.250 nan 0.000 0.442 172 K N -0.125 120.269 120.400 -0.010 0.000 2.356 172 K HA -0.004 4.316 4.320 -0.000 0.000 0.195 172 K C -0.039 176.555 176.600 -0.010 0.000 1.037 172 K CA 0.617 56.898 56.287 -0.010 0.000 1.014 172 K CB 0.502 32.995 32.500 -0.011 0.000 0.815 172 K HN -0.173 nan 8.250 nan 0.000 0.507 173 D N 1.295 121.688 120.400 -0.012 0.000 2.446 173 D HA 0.155 4.795 4.640 -0.000 0.000 0.251 173 D C -0.089 176.205 176.300 -0.010 0.000 1.137 173 D CA -0.042 53.951 54.000 -0.012 0.000 0.890 173 D CB 1.330 42.118 40.800 -0.019 0.000 1.071 173 D HN 0.260 nan 8.370 nan 0.000 0.528 174 D N 1.198 121.595 120.400 -0.005 0.000 2.351 174 D HA -0.147 4.493 4.640 -0.000 0.000 0.216 174 D C 1.565 177.864 176.300 -0.002 0.000 0.968 174 D CA 1.338 55.337 54.000 -0.002 0.000 0.899 174 D CB -0.067 40.734 40.800 0.001 0.000 0.907 174 D HN 0.354 nan 8.370 nan 0.000 0.514 175 S N -0.876 114.822 115.700 -0.004 0.000 2.558 175 S HA 0.202 4.672 4.470 -0.000 0.000 0.217 175 S C 0.770 175.365 174.600 -0.008 0.000 0.975 175 S CA -0.382 57.816 58.200 -0.003 0.000 0.912 175 S CB -0.485 62.714 63.200 -0.002 0.000 0.776 175 S HN 0.517 nan 8.310 nan 0.000 0.526 176 I N 2.643 123.205 120.570 -0.013 0.000 2.505 176 I HA 0.178 4.348 4.170 -0.000 0.000 0.287 176 I C 0.930 177.037 176.117 -0.016 0.000 1.104 176 I CA -0.350 60.939 61.300 -0.019 0.000 1.387 176 I CB 0.809 38.794 38.000 -0.025 0.000 1.404 176 I HN 0.084 nan 8.210 nan 0.000 0.528 177 K N 6.120 126.507 120.400 -0.021 0.000 2.391 177 K HA 0.390 4.710 4.320 -0.000 0.000 0.197 177 K C -0.180 176.389 176.600 -0.053 0.000 1.087 177 K CA 0.224 56.493 56.287 -0.030 0.000 1.012 177 K CB 0.904 33.387 32.500 -0.028 0.000 0.925 177 K HN 0.494 nan 8.250 nan 0.000 0.547 178 L N 0.792 121.989 121.223 -0.043 0.000 2.464 178 L HA 0.504 4.843 4.340 -0.000 0.000 0.266 178 L C -1.545 175.332 176.870 0.012 0.000 0.965 178 L CA -0.681 54.134 54.840 -0.041 0.000 0.833 178 L CB 1.754 43.768 42.059 -0.076 0.000 1.296 178 L HN -0.129 nan 8.230 nan 0.000 0.405 179 I N 4.230 124.823 120.570 0.038 0.000 2.377 179 I HA 0.315 4.485 4.170 -0.000 0.000 0.293 179 I C -0.502 175.716 176.117 0.168 0.000 0.987 179 I CA -0.504 60.835 61.300 0.066 0.000 1.185 179 I CB 1.318 39.331 38.000 0.022 0.000 1.341 179 I HN 0.600 nan 8.210 nan 0.000 0.455 180 H N 7.840 126.971 119.070 0.102 0.000 2.519 180 H HA 0.505 5.061 4.556 0.000 0.000 0.316 180 H C -1.298 174.074 175.328 0.074 0.000 1.065 180 H CA -0.589 55.569 56.048 0.184 0.000 1.264 180 H CB 1.132 31.039 29.762 0.242 0.000 1.413 180 H HN 0.479 nan 8.280 nan 0.000 0.465 181 I N 4.728 125.114 120.570 -0.307 0.000 2.404 181 I HA 0.130 4.300 4.170 -0.000 0.000 0.293 181 I C -0.232 175.607 176.117 -0.464 0.000 0.992 181 I CA -0.615 60.463 61.300 -0.369 0.000 1.149 181 I CB 2.193 40.073 38.000 -0.201 0.000 1.315 181 I HN 0.537 nan 8.210 nan 0.000 0.446 182 Q N 6.112 125.673 119.800 -0.398 0.000 2.347 182 Q HA 0.304 4.644 4.340 -0.000 0.000 0.262 182 Q C 0.717 176.652 176.000 -0.110 0.000 0.980 182 Q CA -0.513 55.169 55.803 -0.201 0.000 0.867 182 Q CB 1.587 30.258 28.738 -0.112 0.000 1.242 182 Q HN 0.624 nan 8.270 nan 0.000 0.453 183 R N 2.230 122.682 120.500 -0.080 0.000 2.062 183 R HA 0.006 4.346 4.340 -0.000 0.000 0.231 183 R C 0.463 176.759 176.300 -0.007 0.000 1.136 183 R CA 1.109 57.183 56.100 -0.042 0.000 0.948 183 R CB 0.067 30.350 30.300 -0.028 0.000 0.845 183 R HN 0.489 nan 8.270 nan 0.000 0.430 184 S N 0.433 116.149 115.700 0.027 0.000 2.513 184 S HA 0.163 4.633 4.470 -0.000 0.000 0.276 184 S C -0.554 174.056 174.600 0.018 0.000 1.254 184 S CA -0.693 57.531 58.200 0.040 0.000 1.053 184 S CB 1.316 64.587 63.200 0.119 0.000 0.958 184 S HN 0.318 nan 8.310 nan 0.000 0.491 185 T N 4.464 119.020 114.554 0.002 0.000 2.900 185 T HA 0.396 4.746 4.350 -0.000 0.000 0.307 185 T C 1.245 175.934 174.700 -0.018 0.000 1.065 185 T CA -0.029 62.076 62.100 0.008 0.000 1.105 185 T CB 0.944 69.828 68.868 0.027 0.000 0.979 185 T HN 0.783 nan 8.240 nan 0.000 0.544 186 G N 0.353 109.134 108.800 -0.031 0.000 3.348 186 G HA2 0.187 4.147 3.960 -0.000 0.000 0.180 186 G HA3 0.187 4.147 3.960 -0.000 0.000 0.180 186 G C -0.741 174.059 174.900 -0.167 0.000 1.915 186 G CA -0.231 44.770 45.100 -0.164 0.000 0.937 186 G HN 0.636 nan 8.290 nan 0.000 0.564 187 Y N 1.877 122.033 120.300 -0.241 0.000 2.636 187 Y HA 0.558 5.108 4.550 -0.000 0.000 0.341 187 Y C 0.889 176.827 175.900 0.064 0.000 1.169 187 Y CA -0.763 57.176 58.100 -0.269 0.000 1.498 187 Y CB 0.221 38.579 38.460 -0.170 0.000 1.362 187 Y HN 0.481 nan 8.280 nan 0.000 0.494 188 G N 0.324 109.341 108.800 0.361 0.000 2.911 188 G HA2 0.285 4.245 3.960 -0.000 0.000 0.299 188 G HA3 0.285 4.245 3.960 -0.000 0.000 0.299 188 G C -1.819 173.369 174.900 0.480 0.000 1.283 188 G CA -0.766 44.542 45.100 0.347 0.000 0.805 188 G HN 0.388 nan 8.290 nan 0.000 0.548 189 W N 0.995 122.373 121.300 0.130 0.000 2.148 189 W HA 0.633 5.293 4.660 -0.000 0.000 0.288 189 W C -0.113 176.441 176.519 0.060 0.000 0.920 189 W CA -0.403 56.992 57.345 0.083 0.000 1.904 189 W CB 0.655 30.138 29.460 0.039 0.000 2.083 189 W HN 0.888 nan 8.180 nan 0.000 0.398 190 R N 2.534 123.012 120.500 -0.038 0.000 2.566 190 R HA 0.372 4.712 4.340 -0.000 0.000 0.271 190 R C -0.985 175.247 176.300 -0.112 0.000 1.071 190 R CA -0.768 55.288 56.100 -0.073 0.000 0.915 190 R CB 1.358 31.669 30.300 0.018 0.000 1.228 190 R HN 0.353 nan 8.270 nan 0.000 0.449 191 K N 1.486 121.805 120.400 -0.136 0.000 2.382 191 K HA 0.288 4.608 4.320 -0.000 0.000 0.275 191 K C 0.032 176.595 176.600 -0.061 0.000 1.009 191 K CA 0.018 56.236 56.287 -0.115 0.000 0.970 191 K CB 1.020 33.453 32.500 -0.110 0.000 0.934 191 K HN 0.656 nan 8.250 nan 0.000 0.479 192 S N 1.988 117.660 115.700 -0.047 0.000 2.573 192 S HA 0.033 4.503 4.470 -0.000 0.000 0.277 192 S C 0.374 174.960 174.600 -0.023 0.000 1.346 192 S CA -0.479 57.706 58.200 -0.025 0.000 1.034 192 S CB 0.295 63.486 63.200 -0.015 0.000 0.879 192 S HN 0.338 nan 8.310 nan 0.000 0.528 193 L N 3.556 124.766 121.223 -0.020 0.000 2.361 193 L HA 0.224 4.564 4.340 -0.000 0.000 0.278 193 L C 0.984 177.848 176.870 -0.010 0.000 1.113 193 L CA -0.339 54.488 54.840 -0.021 0.000 0.849 193 L CB 0.308 42.348 42.059 -0.033 0.000 1.155 193 L HN 0.509 nan 8.230 nan 0.000 0.452 194 R N 2.928 123.424 120.500 -0.006 0.000 2.615 194 R HA 0.142 4.482 4.340 -0.000 0.000 0.270 194 R C 1.154 177.457 176.300 0.006 0.000 1.081 194 R CA -0.590 55.515 56.100 0.008 0.000 1.154 194 R CB 0.919 31.224 30.300 0.008 0.000 1.063 194 R HN 0.561 nan 8.270 nan 0.000 0.519 195 I N 1.491 122.071 120.570 0.017 0.000 2.208 195 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 195 I C 2.230 178.352 176.117 0.008 0.000 1.097 195 I CA 1.703 63.012 61.300 0.015 0.000 1.363 195 I CB -1.385 36.631 38.000 0.027 0.000 1.051 195 I HN 0.677 nan 8.210 nan 0.000 0.413 196 A N 0.227 123.051 122.820 0.007 0.000 1.969 196 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 196 A C 2.223 179.804 177.584 -0.004 0.000 1.169 196 A CA 1.249 53.287 52.037 0.001 0.000 0.635 196 A CB -0.450 18.550 19.000 0.000 0.000 0.810 196 A HN 0.484 nan 8.150 nan 0.000 0.445 197 E N -0.216 119.980 120.200 -0.007 0.000 2.072 197 E HA -0.100 4.250 4.350 -0.000 0.000 0.190 197 E C 1.838 178.428 176.600 -0.016 0.000 0.982 197 E CA 1.070 57.462 56.400 -0.013 0.000 0.803 197 E CB -0.272 29.418 29.700 -0.017 0.000 0.755 197 E HN 0.687 nan 8.360 nan 0.000 0.453 198 I N 1.488 122.048 120.570 -0.017 0.000 2.163 198 I HA -0.310 3.860 4.170 -0.000 0.000 0.243 198 I C 2.626 178.735 176.117 -0.013 0.000 1.085 198 I CA 1.062 62.348 61.300 -0.022 0.000 1.347 198 I CB -0.429 37.556 38.000 -0.026 0.000 1.044 198 I HN 0.085 nan 8.210 nan 0.000 0.408 199 A N 0.441 123.258 122.820 -0.005 0.000 1.892 199 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 199 A C 2.252 179.835 177.584 -0.002 0.000 1.188 199 A CA 1.844 53.881 52.037 0.000 0.000 0.631 199 A CB -0.493 18.510 19.000 0.004 0.000 0.822 199 A HN 0.372 nan 8.150 nan 0.000 0.447 200 E N -0.268 119.929 120.200 -0.006 0.000 2.106 200 E HA -0.098 4.251 4.350 -0.000 0.000 0.192 200 E C 1.986 178.581 176.600 -0.009 0.000 0.984 200 E CA 0.887 57.283 56.400 -0.006 0.000 0.806 200 E CB -0.413 29.282 29.700 -0.008 0.000 0.750 200 E HN 0.737 nan 8.360 nan 0.000 0.458 201 I N 0.822 121.384 120.570 -0.013 0.000 2.226 201 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 201 I C 2.327 178.436 176.117 -0.013 0.000 1.100 201 I CA 0.980 62.270 61.300 -0.017 0.000 1.374 201 I CB -0.211 37.773 38.000 -0.026 0.000 1.057 201 I HN 0.043 nan 8.210 nan 0.000 0.413 202 I N 0.902 121.466 120.570 -0.010 0.000 2.252 202 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 202 I C 3.082 179.200 176.117 0.002 0.000 1.102 202 I CA 1.444 62.742 61.300 -0.003 0.000 1.385 202 I CB -0.758 37.243 38.000 0.001 0.000 1.064 202 I HN 0.168 nan 8.210 nan 0.000 0.414 203 K N 0.711 121.112 120.400 0.002 0.000 2.032 203 K HA -0.198 4.122 4.320 -0.000 0.000 0.209 203 K C 2.122 178.723 176.600 0.002 0.000 1.048 203 K CA 2.286 58.575 56.287 0.004 0.000 0.927 203 K CB -1.391 31.111 32.500 0.003 0.000 0.712 203 K HN 0.337 nan 8.250 nan 0.000 0.441 204 S N 0.463 116.161 115.700 -0.002 0.000 2.383 204 S HA -0.010 4.460 4.470 -0.000 0.000 0.227 204 S C 2.089 176.687 174.600 -0.003 0.000 1.026 204 S CA 1.225 59.423 58.200 -0.004 0.000 0.981 204 S CB -0.317 62.878 63.200 -0.007 0.000 0.818 204 S HN 0.487 nan 8.310 nan 0.000 0.472 205 I N 1.335 121.902 120.570 -0.004 0.000 2.163 205 I HA -0.192 3.978 4.170 -0.000 0.000 0.243 205 I C 2.489 178.608 176.117 0.003 0.000 1.085 205 I CA 1.067 62.366 61.300 -0.003 0.000 1.347 205 I CB -0.211 37.788 38.000 -0.003 0.000 1.044 205 I HN 0.129 nan 8.210 nan 0.000 0.408 206 R N 0.867 121.370 120.500 0.007 0.000 2.189 206 R HA -0.113 4.227 4.340 -0.000 0.000 0.223 206 R C 1.860 178.166 176.300 0.009 0.000 1.092 206 R CA 0.884 56.991 56.100 0.011 0.000 0.989 206 R CB -0.700 29.609 30.300 0.015 0.000 0.876 206 R HN 0.520 nan 8.270 nan 0.000 0.457 207 E N 0.014 120.218 120.200 0.006 0.000 2.265 207 E HA -0.093 4.257 4.350 -0.000 0.000 0.196 207 E C 1.578 178.180 176.600 0.004 0.000 0.996 207 E CA 0.887 57.290 56.400 0.005 0.000 0.832 207 E CB 0.220 29.921 29.700 0.002 0.000 0.756 207 E HN 0.032 nan 8.360 nan 0.000 0.491 208 V N 0.355 120.270 119.914 0.003 0.000 2.922 208 V HA 0.052 4.172 4.120 -0.000 0.000 0.242 208 V C 0.365 176.462 176.094 0.004 0.000 1.094 208 V CA 0.360 62.661 62.300 0.002 0.000 1.106 208 V CB 0.500 32.322 31.823 -0.002 0.000 0.799 208 V HN 0.155 nan 8.190 nan 0.000 0.474 209 N N -0.071 118.633 118.700 0.006 0.000 2.549 209 N HA 0.269 5.009 4.740 -0.000 0.000 0.290 209 N C 0.216 175.736 175.510 0.016 0.000 1.122 209 N CA 0.714 53.770 53.050 0.010 0.000 0.885 209 N CB 2.204 40.695 38.487 0.006 0.000 1.455 209 N HN 0.185 nan 8.380 nan 0.000 0.521 210 E N 2.063 122.275 120.200 0.021 0.000 2.478 210 E HA 0.039 4.389 4.350 -0.000 0.000 0.194 210 E C 0.572 177.197 176.600 0.042 0.000 1.045 210 E CA 0.633 57.051 56.400 0.029 0.000 0.868 210 E CB -0.267 29.450 29.700 0.028 0.000 0.885 210 E HN 0.617 nan 8.360 nan 0.000 0.505 211 N N -0.489 118.234 118.700 0.039 0.000 2.414 211 N HA 0.059 4.799 4.740 -0.000 0.000 0.177 211 N C 0.771 176.309 175.510 0.047 0.000 1.062 211 N CA 0.295 53.378 53.050 0.055 0.000 0.890 211 N CB 0.737 39.252 38.487 0.047 0.000 1.070 211 N HN 0.334 nan 8.380 nan 0.000 0.454 212 V N 2.475 122.401 119.914 0.021 0.000 2.763 212 V HA 0.036 4.156 4.120 -0.000 0.000 0.306 212 V C 0.214 176.293 176.094 -0.025 0.000 1.059 212 V CA -0.198 62.099 62.300 -0.005 0.000 1.138 212 V CB 0.213 32.032 31.823 -0.007 0.000 0.940 212 V HN 0.034 nan 8.190 nan 0.000 0.489 213 I N 6.815 127.326 120.570 -0.099 0.000 2.452 213 I HA 0.182 4.351 4.170 -0.000 0.000 0.287 213 I C -0.106 175.969 176.117 -0.069 0.000 1.079 213 I CA -0.005 61.177 61.300 -0.196 0.000 1.387 213 I CB 1.082 38.819 38.000 -0.440 0.000 1.404 213 I HN 0.287 nan 8.210 nan 0.000 0.522 214 V N 7.888 127.791 119.914 -0.017 0.000 2.333 214 V HA 0.232 4.352 4.120 -0.000 0.000 0.274 214 V C -0.332 175.806 176.094 0.074 0.000 1.028 214 V CA -0.483 61.834 62.300 0.028 0.000 0.851 214 V CB 0.880 32.712 31.823 0.014 0.000 1.000 214 V HN 0.425 nan 8.190 nan 0.000 0.456 215 F N 6.567 126.498 119.950 -0.032 0.000 2.436 215 F HA 0.766 5.293 4.527 -0.000 0.000 0.340 215 F C -0.482 175.331 175.800 0.022 0.000 1.113 215 F CA -0.654 57.339 58.000 -0.011 0.000 1.022 215 F CB 1.613 40.607 39.000 -0.010 0.000 1.128 215 F HN 0.237 nan 8.300 nan 0.000 0.466 216 V N 5.284 124.631 119.914 -0.945 0.000 2.444 216 V HA 0.206 4.326 4.120 -0.000 0.000 0.294 216 V C -0.854 174.621 176.094 -1.032 0.000 1.022 216 V CA -0.923 60.913 62.300 -0.773 0.000 0.850 216 V CB 1.471 33.084 31.823 -0.350 0.000 0.992 216 V HN 0.706 nan 8.190 nan 0.000 0.426 217 D N 3.699 123.663 120.400 -0.727 0.000 2.344 217 D HA 0.045 4.685 4.640 -0.000 0.000 0.253 217 D C 0.627 176.809 176.300 -0.196 0.000 1.255 217 D CA 0.297 54.103 54.000 -0.322 0.000 0.894 217 D CB 0.733 41.546 40.800 0.021 0.000 1.067 217 D HN 0.519 nan 8.370 nan 0.000 0.492 218 N N 2.586 121.178 118.700 -0.179 0.000 2.280 218 N HA 0.017 4.757 4.740 -0.000 0.000 0.192 218 N C -0.423 175.087 175.510 -0.001 0.000 1.109 218 N CA -0.336 52.674 53.050 -0.067 0.000 0.855 218 N CB -0.055 38.422 38.487 -0.017 0.000 0.974 218 N HN 0.357 nan 8.380 nan 0.000 0.482 219 C N 1.090 120.361 119.300 -0.049 0.000 2.465 219 C HA -0.107 4.353 4.460 -0.000 0.000 0.402 219 C C 0.644 175.667 174.990 0.056 0.000 1.448 219 C CA 0.563 59.526 59.018 -0.092 0.000 1.589 219 C CB -1.833 25.799 27.740 -0.180 0.000 2.535 219 C HN 0.723 nan 8.230 nan 0.000 0.600 220 Y N -0.007 120.323 120.300 0.049 0.000 4.894 220 Y HA -0.256 4.294 4.550 0.000 0.000 0.270 220 Y C 1.787 177.713 175.900 0.043 0.000 0.930 220 Y CA 1.464 59.593 58.100 0.048 0.000 1.814 220 Y CB -1.886 36.594 38.460 0.034 0.000 1.235 220 Y HN 0.820 nan 8.280 nan 0.000 0.480 221 G N -0.542 108.360 108.800 0.170 0.000 2.796 221 G HA2 0.176 4.136 3.960 -0.000 0.000 0.210 221 G HA3 0.176 4.136 3.960 -0.000 0.000 0.210 221 G C 0.198 175.137 174.900 0.065 0.000 1.146 221 G CA 0.042 45.208 45.100 0.109 0.000 0.779 221 G HN 0.329 nan 8.290 nan 0.000 0.535 222 E N 0.203 120.422 120.200 0.033 0.000 2.417 222 E HA 0.311 4.661 4.350 -0.000 0.000 0.261 222 E C 0.057 176.580 176.600 -0.130 0.000 1.000 222 E CA -0.310 55.984 56.400 -0.177 0.000 0.919 222 E CB 0.006 29.550 29.700 -0.260 0.000 0.955 222 E HN 0.217 nan 8.360 nan 0.000 0.455 223 F N 0.356 120.309 119.950 0.004 0.000 2.973 223 F HA -0.298 4.229 4.527 -0.000 0.000 0.299 223 F C 1.070 176.877 175.800 0.012 0.000 0.737 223 F CA 0.508 58.497 58.000 -0.019 0.000 1.151 223 F CB -2.100 36.867 39.000 -0.054 0.000 1.440 223 F HN 0.389 nan 8.300 nan 0.000 0.367 224 V N -1.312 118.697 119.914 0.158 0.000 2.591 224 V HA -0.089 4.031 4.120 -0.000 0.000 0.249 224 V C 1.326 177.511 176.094 0.152 0.000 1.053 224 V CA 1.813 64.187 62.300 0.124 0.000 1.068 224 V CB -0.082 31.794 31.823 0.088 0.000 0.689 224 V HN 0.358 nan 8.190 nan 0.000 0.462 225 E N 0.108 120.386 120.200 0.130 0.000 2.281 225 E HA 0.216 4.566 4.350 -0.000 0.000 0.257 225 E C 0.599 177.258 176.600 0.099 0.000 0.971 225 E CA -0.404 56.062 56.400 0.109 0.000 0.839 225 E CB 0.921 30.671 29.700 0.084 0.000 1.238 225 E HN 0.194 nan 8.360 nan 0.000 0.412 226 E N 0.966 121.184 120.200 0.031 0.000 2.435 226 E HA 0.006 4.356 4.350 -0.000 0.000 0.195 226 E C -0.158 176.500 176.600 0.096 0.000 1.029 226 E CA 0.904 57.317 56.400 0.022 0.000 0.865 226 E CB 0.287 29.789 29.700 -0.329 0.000 0.833 226 E HN 0.223 nan 8.360 nan 0.000 0.510 227 K N 0.290 120.725 120.400 0.059 0.000 2.400 227 K HA 0.408 4.728 4.320 -0.000 0.000 0.246 227 K C -0.127 176.514 176.600 0.068 0.000 0.995 227 K CA -0.841 55.488 56.287 0.070 0.000 0.840 227 K CB 1.815 34.341 32.500 0.044 0.000 1.293 227 K HN -0.107 nan 8.250 nan 0.000 0.445 228 E N 0.449 120.701 120.200 0.086 0.000 2.299 228 E HA 0.251 4.601 4.350 -0.000 0.000 0.260 228 E C -2.093 174.574 176.600 0.112 0.000 0.944 228 E CA -2.119 54.356 56.400 0.125 0.000 0.815 228 E CB 1.152 31.003 29.700 0.253 0.000 1.252 228 E HN 0.190 nan 8.360 nan 0.000 0.418 229 P HA -0.107 nan 4.420 nan 0.000 0.220 229 P C 1.092 178.425 177.300 0.055 0.000 1.148 229 P CA 1.582 64.707 63.100 0.041 0.000 0.803 229 P CB 0.019 31.712 31.700 -0.012 0.000 0.782 230 T N -4.105 110.508 114.554 0.097 0.000 3.007 230 T HA -0.100 4.250 4.350 -0.000 0.000 0.270 230 T C 1.232 175.994 174.700 0.105 0.000 1.107 230 T CA 1.037 63.201 62.100 0.107 0.000 1.118 230 T CB -0.741 68.219 68.868 0.153 0.000 0.889 230 T HN 0.091 nan 8.240 nan 0.000 0.506 231 D N 1.413 121.874 120.400 0.101 0.000 2.355 231 D HA 0.064 4.704 4.640 -0.000 0.000 0.218 231 D C 1.457 177.792 176.300 0.059 0.000 1.004 231 D CA 0.586 54.636 54.000 0.082 0.000 0.880 231 D CB 0.609 41.458 40.800 0.081 0.000 0.911 231 D HN 0.576 nan 8.370 nan 0.000 0.528 232 V N -4.057 115.887 119.914 0.050 0.000 2.991 232 V HA 0.635 4.755 4.120 -0.000 0.000 0.355 232 V C 0.998 177.111 176.094 0.031 0.000 1.384 232 V CA 0.041 62.361 62.300 0.034 0.000 1.171 232 V CB 0.468 32.306 31.823 0.025 0.000 1.190 232 V HN 0.097 nan 8.190 nan 0.000 0.540 233 G N -0.040 108.784 108.800 0.041 0.000 2.179 233 G HA2 0.018 3.978 3.960 -0.000 0.000 0.220 233 G HA3 0.018 3.978 3.960 -0.000 0.000 0.220 233 G C 0.449 175.375 174.900 0.043 0.000 0.990 233 G CA 0.041 45.166 45.100 0.041 0.000 0.646 233 G HN 1.783 nan 8.290 nan 0.000 0.517 234 A N 0.313 123.155 122.820 0.036 0.000 2.477 234 A HA 0.526 4.846 4.320 -0.000 0.000 0.246 234 A C 1.175 178.802 177.584 0.073 0.000 1.078 234 A CA 0.860 52.915 52.037 0.030 0.000 0.770 234 A CB 0.306 19.301 19.000 -0.009 0.000 1.011 234 A HN 0.196 nan 8.150 nan 0.000 0.494 235 D N 0.492 120.951 120.400 0.097 0.000 2.249 235 D HA 0.122 4.762 4.640 -0.000 0.000 0.205 235 D C 0.338 176.768 176.300 0.216 0.000 0.962 235 D CA 1.326 55.438 54.000 0.186 0.000 0.860 235 D CB 0.278 41.196 40.800 0.198 0.000 0.955 235 D HN 0.582 nan 8.370 nan 0.000 0.505 236 I N 0.065 120.731 120.570 0.161 0.000 2.842 236 I HA 0.283 4.453 4.170 -0.000 0.000 0.297 236 I C -1.858 174.343 176.117 0.140 0.000 1.380 236 I CA -0.854 60.562 61.300 0.194 0.000 1.018 236 I CB 2.227 40.378 38.000 0.251 0.000 1.311 236 I HN -0.188 nan 8.210 nan 0.000 0.439 237 I N 3.719 124.329 120.570 0.067 0.000 2.994 237 I HA 1.007 5.177 4.170 -0.000 0.000 0.306 237 I C -1.275 174.804 176.117 -0.063 0.000 1.195 237 I CA -0.606 60.625 61.300 -0.116 0.000 1.001 237 I CB 2.060 39.946 38.000 -0.189 0.000 1.244 237 I HN 0.685 nan 8.210 nan 0.000 0.437 238 A N 2.032 124.733 122.820 -0.199 0.000 2.594 238 A HA 1.042 5.362 4.320 -0.000 0.000 0.291 238 A C -0.551 176.614 177.584 -0.698 0.000 1.105 238 A CA -0.190 51.576 52.037 -0.452 0.000 0.694 238 A CB 1.563 20.489 19.000 -0.123 0.000 1.291 238 A HN 1.586 nan 8.150 nan 0.000 0.410 239 G N -0.950 107.185 108.800 -1.108 0.000 2.495 239 G HA2 0.605 4.565 3.960 -0.000 0.000 0.294 239 G HA3 0.605 4.565 3.960 -0.000 0.000 0.294 239 G C -1.115 173.487 174.900 -0.497 0.000 1.397 239 G CA 0.391 45.066 45.100 -0.708 0.000 0.790 239 G HN 1.580 nan 8.290 nan 0.000 0.486 240 S N -0.918 114.692 115.700 -0.150 0.000 2.472 240 S HA 0.507 4.977 4.470 -0.000 0.000 0.303 240 S C 1.139 175.800 174.600 0.101 0.000 1.099 240 S CA -0.800 57.366 58.200 -0.057 0.000 1.077 240 S CB 1.141 64.281 63.200 -0.099 0.000 1.031 240 S HN 0.519 nan 8.310 nan 0.000 0.487 241 L N 4.726 126.030 121.223 0.134 0.000 2.478 241 L HA 0.128 4.468 4.340 -0.000 0.000 0.223 241 L C 1.727 178.671 176.870 0.124 0.000 1.140 241 L CA 0.700 55.646 54.840 0.177 0.000 0.842 241 L CB -0.457 41.705 42.059 0.171 0.000 0.953 241 L HN 0.785 nan 8.230 nan 0.000 0.452 242 I N -3.663 116.956 120.570 0.081 0.000 3.812 242 I HA 0.095 4.265 4.170 -0.000 0.000 0.320 242 I C 0.900 177.053 176.117 0.060 0.000 1.276 242 I CA 0.001 61.345 61.300 0.073 0.000 1.164 242 I CB -0.073 37.966 38.000 0.064 0.000 1.009 242 I HN 0.072 nan 8.210 nan 0.000 0.431 243 K N 0.808 121.231 120.400 0.037 0.000 2.415 243 K HA 0.393 4.713 4.320 -0.000 0.000 0.275 243 K C 0.674 177.333 176.600 0.099 0.000 1.019 243 K CA -0.667 55.633 56.287 0.021 0.000 1.173 243 K CB 0.124 32.518 32.500 -0.177 0.000 1.602 243 K HN -0.123 nan 8.250 nan 0.000 0.717 244 N N 1.407 120.178 118.700 0.118 0.000 2.049 244 N HA -0.245 4.495 4.740 -0.000 0.000 0.198 244 N C 1.616 177.241 175.510 0.192 0.000 1.030 244 N CA 1.473 54.621 53.050 0.163 0.000 0.870 244 N CB -0.477 38.109 38.487 0.165 0.000 1.045 244 N HN 0.402 nan 8.380 nan 0.000 0.434 245 I N -0.057 120.618 120.570 0.174 0.000 3.001 245 I HA -0.038 4.132 4.170 -0.000 0.000 0.268 245 I C 1.503 177.753 176.117 0.221 0.000 1.267 245 I CA 0.613 62.027 61.300 0.190 0.000 1.472 245 I CB -0.136 37.897 38.000 0.054 0.000 1.089 245 I HN 0.173 nan 8.210 nan 0.000 0.468 246 G N -0.400 108.517 108.800 0.195 0.000 3.042 246 G HA2 0.124 4.084 3.960 -0.000 0.000 0.212 246 G HA3 0.124 4.084 3.960 -0.000 0.000 0.212 246 G C 1.282 176.273 174.900 0.152 0.000 1.166 246 G CA 0.321 45.527 45.100 0.176 0.000 0.767 246 G HN 0.549 nan 8.290 nan 0.000 0.546 247 G N -0.348 108.543 108.800 0.151 0.000 2.233 247 G HA2 0.121 4.081 3.960 -0.000 0.000 0.270 247 G HA3 0.121 4.081 3.960 -0.000 0.000 0.270 247 G C 1.354 176.319 174.900 0.109 0.000 1.011 247 G CA 1.090 46.264 45.100 0.123 0.000 0.762 247 G HN 1.804 nan 8.290 nan 0.000 0.511 248 G N -1.480 107.390 108.800 0.116 0.000 2.184 248 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.264 248 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.264 248 G C 1.125 176.077 174.900 0.088 0.000 0.975 248 G CA 1.001 46.167 45.100 0.111 0.000 0.642 248 G HN 1.126 nan 8.290 nan 0.000 0.536 249 I N 0.674 121.293 120.570 0.081 0.000 3.445 249 I HA 0.347 4.517 4.170 -0.000 0.000 0.288 249 I C 1.932 178.090 176.117 0.069 0.000 1.198 249 I CA 0.478 61.813 61.300 0.058 0.000 1.417 249 I CB -0.064 37.969 38.000 0.055 0.000 1.205 249 I HN 0.335 nan 8.210 nan 0.000 0.448 250 A N 1.405 124.279 122.820 0.090 0.000 2.511 250 A HA 0.151 4.471 4.320 -0.000 0.000 0.242 250 A C 1.316 178.946 177.584 0.077 0.000 1.069 250 A CA 0.657 52.747 52.037 0.089 0.000 0.763 250 A CB -0.070 18.997 19.000 0.111 0.000 1.001 250 A HN 0.475 nan 8.150 nan 0.000 0.498 251 T N -0.907 113.684 114.554 0.061 0.000 3.044 251 T HA 0.376 4.726 4.350 -0.000 0.000 0.250 251 T C 0.622 175.347 174.700 0.041 0.000 1.081 251 T CA 0.844 62.973 62.100 0.050 0.000 1.040 251 T CB -0.080 68.808 68.868 0.033 0.000 0.962 251 T HN 1.113 nan 8.240 nan 0.000 0.506 252 T N -1.385 113.197 114.554 0.047 0.000 2.663 252 T HA 0.534 4.884 4.350 -0.000 0.000 0.305 252 T C -0.633 174.112 174.700 0.075 0.000 1.660 252 T CA 0.600 62.729 62.100 0.048 0.000 0.976 252 T CB 0.989 69.865 68.868 0.013 0.000 1.705 252 T HN 1.289 nan 8.240 nan 0.000 0.494 253 G N -0.607 108.256 108.800 0.105 0.000 2.422 253 G HA2 0.495 4.455 3.960 -0.000 0.000 0.607 253 G HA3 0.495 4.455 3.960 -0.000 0.000 0.607 253 G C -0.102 174.897 174.900 0.166 0.000 1.270 253 G CA 0.047 45.250 45.100 0.171 0.000 0.992 253 G HN 1.944 nan 8.290 nan 0.000 0.499 254 G N -1.910 107.016 108.800 0.209 0.000 2.606 254 G HA2 0.966 4.926 3.960 -0.000 0.000 0.300 254 G HA3 0.966 4.926 3.960 -0.000 0.000 0.300 254 G C -1.229 173.648 174.900 -0.039 0.000 1.360 254 G CA 0.462 45.511 45.100 -0.084 0.000 0.783 254 G HN 2.247 nan 8.290 nan 0.000 0.484 255 Y N -1.566 118.562 120.300 -0.287 0.000 2.562 255 Y HA 0.848 5.398 4.550 -0.000 0.000 0.345 255 Y C -1.228 174.576 175.900 -0.159 0.000 1.045 255 Y CA -1.728 56.278 58.100 -0.157 0.000 1.028 255 Y CB 1.596 40.032 38.460 -0.041 0.000 1.297 255 Y HN 0.528 nan 8.280 nan 0.000 0.463 256 I N 2.713 123.345 120.570 0.103 0.000 2.533 256 I HA 0.826 4.996 4.170 -0.000 0.000 0.290 256 I C -0.835 175.399 176.117 0.195 0.000 1.056 256 I CA -1.124 60.228 61.300 0.086 0.000 1.057 256 I CB 2.055 40.141 38.000 0.142 0.000 1.240 256 I HN 0.945 nan 8.210 nan 0.000 0.423 257 A N 4.094 126.985 122.820 0.117 0.000 2.515 257 A HA 1.020 5.340 4.320 -0.000 0.000 0.298 257 A C -0.263 177.363 177.584 0.071 0.000 1.059 257 A CA -0.030 52.060 52.037 0.089 0.000 0.698 257 A CB 1.969 20.946 19.000 -0.038 0.000 1.289 257 A HN 1.034 nan 8.150 nan 0.000 0.404 258 G N 0.675 109.534 108.800 0.098 0.000 2.403 258 G HA2 0.253 4.213 3.960 -0.000 0.000 0.223 258 G HA3 0.253 4.213 3.960 -0.000 0.000 0.223 258 G C -1.249 173.710 174.900 0.098 0.000 1.287 258 G CA -0.882 44.287 45.100 0.114 0.000 0.982 258 G HN 0.723 nan 8.290 nan 0.000 0.471 259 K N 0.799 121.265 120.400 0.110 0.000 2.436 259 K HA 0.101 4.421 4.320 -0.000 0.000 0.275 259 K C 1.196 177.749 176.600 -0.079 0.000 0.999 259 K CA -0.163 56.113 56.287 -0.019 0.000 0.980 259 K CB 1.551 33.961 32.500 -0.149 0.000 0.919 259 K HN 0.616 nan 8.250 nan 0.000 0.484 260 E N 3.273 123.415 120.200 -0.096 0.000 2.085 260 E HA -0.278 4.072 4.350 -0.000 0.000 0.194 260 E C 1.552 178.061 176.600 -0.150 0.000 0.994 260 E CA 1.652 57.996 56.400 -0.093 0.000 0.801 260 E CB 0.179 29.836 29.700 -0.072 0.000 0.743 260 E HN 0.702 nan 8.360 nan 0.000 0.453 261 E N -0.910 119.132 120.200 -0.263 0.000 2.070 261 E HA -0.222 4.128 4.350 -0.000 0.000 0.197 261 E C 1.892 178.387 176.600 -0.176 0.000 1.004 261 E CA 1.481 57.705 56.400 -0.293 0.000 0.805 261 E CB -0.181 29.218 29.700 -0.500 0.000 0.744 261 E HN 0.314 nan 8.360 nan 0.000 0.451 262 Y N -0.263 120.020 120.300 -0.028 0.000 2.314 262 Y HA -0.035 4.515 4.550 -0.000 0.000 0.294 262 Y C 2.360 178.213 175.900 -0.078 0.000 1.119 262 Y CA 0.361 58.439 58.100 -0.036 0.000 1.179 262 Y CB -0.687 37.773 38.460 -0.001 0.000 1.025 262 Y HN -0.055 nan 8.280 nan 0.000 0.541 263 V N -0.524 119.420 119.914 0.051 0.000 2.295 263 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 263 V C 2.235 178.197 176.094 -0.219 0.000 1.049 263 V CA 2.454 64.727 62.300 -0.046 0.000 1.024 263 V CB -1.171 30.649 31.823 -0.005 0.000 0.648 263 V HN 0.386 nan 8.190 nan 0.000 0.447 264 T N -0.720 113.690 114.554 -0.240 0.000 2.720 264 T HA -0.238 4.112 4.350 -0.000 0.000 0.268 264 T C 2.000 176.312 174.700 -0.645 0.000 1.037 264 T CA 1.410 63.242 62.100 -0.446 0.000 1.144 264 T CB -0.289 68.391 68.868 -0.313 0.000 0.864 264 T HN 0.387 nan 8.240 nan 0.000 0.444 265 Q N 0.768 120.397 119.800 -0.286 0.000 2.096 265 Q HA -0.011 4.329 4.340 -0.000 0.000 0.204 265 Q C 2.719 178.619 176.000 -0.166 0.000 0.982 265 Q CA 1.606 57.337 55.803 -0.120 0.000 0.850 265 Q CB -0.799 27.977 28.738 0.065 0.000 0.901 265 Q HN 0.600 nan 8.270 nan 0.000 0.422 266 A N 0.990 123.699 122.820 -0.185 0.000 1.933 266 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 266 A C 2.348 179.751 177.584 -0.302 0.000 1.175 266 A CA 2.287 54.225 52.037 -0.165 0.000 0.628 266 A CB -0.943 17.989 19.000 -0.113 0.000 0.814 266 A HN 0.572 nan 8.150 nan 0.000 0.444 267 T N -3.175 111.020 114.554 -0.600 0.000 2.833 267 T HA -0.115 4.235 4.350 -0.000 0.000 0.269 267 T C 1.460 175.910 174.700 -0.417 0.000 1.054 267 T CA 1.393 63.017 62.100 -0.793 0.000 1.135 267 T CB -0.589 67.631 68.868 -1.080 0.000 0.869 267 T HN 0.229 nan 8.240 nan 0.000 0.466 268 F N 1.921 121.756 119.950 -0.191 0.000 2.365 268 F HA 0.286 4.813 4.527 -0.000 0.000 0.300 268 F C 2.595 178.329 175.800 -0.110 0.000 1.090 268 F CA 0.091 58.013 58.000 -0.129 0.000 1.408 268 F CB -0.729 38.212 39.000 -0.098 0.000 1.060 268 F HN 0.180 nan 8.300 nan 0.000 0.534 269 R N 0.632 121.159 120.500 0.046 0.000 2.100 269 R HA 0.003 4.343 4.340 -0.000 0.000 0.220 269 R C 1.852 178.150 176.300 -0.003 0.000 1.091 269 R CA 1.151 57.249 56.100 -0.004 0.000 0.986 269 R CB -0.964 29.337 30.300 0.003 0.000 0.888 269 R HN 0.125 nan 8.270 nan 0.000 0.444 270 V N 0.408 120.311 119.914 -0.018 0.000 2.358 270 V HA -0.169 3.951 4.120 -0.000 0.000 0.246 270 V C 1.922 178.009 176.094 -0.011 0.000 1.047 270 V CA 2.102 64.401 62.300 -0.001 0.000 1.035 270 V CB -0.600 31.180 31.823 -0.071 0.000 0.658 270 V HN 0.719 nan 8.190 nan 0.000 0.452 271 T N -1.301 113.239 114.554 -0.024 0.000 2.589 271 T HA 0.475 4.825 4.350 -0.000 0.000 0.178 271 T C 0.146 174.854 174.700 0.013 0.000 0.708 271 T CA 0.691 62.788 62.100 -0.005 0.000 1.734 271 T CB 0.736 69.596 68.868 -0.013 0.000 2.792 271 T HN 0.524 nan 8.240 nan 0.000 0.406 272 V N -2.407 117.530 119.914 0.039 0.000 3.178 272 V HA 0.686 4.805 4.120 -0.000 0.000 0.302 272 V C -3.314 172.804 176.094 0.041 0.000 1.262 272 V CA -2.972 59.340 62.300 0.020 0.000 1.030 272 V CB 1.208 33.020 31.823 -0.019 0.000 1.074 272 V HN 0.424 nan 8.190 nan 0.000 0.438 273 P HA 0.254 nan 4.420 nan 0.000 0.264 273 P C 1.133 178.229 177.300 -0.339 0.000 1.179 273 P CA 2.300 65.163 63.100 -0.395 0.000 0.763 273 P CB 0.593 32.102 31.700 -0.319 0.000 0.806 274 G N 2.057 110.543 108.800 -0.522 0.000 2.304 274 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.252 274 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.252 274 G C 0.863 175.740 174.900 -0.039 0.000 1.014 274 G CA 0.423 45.389 45.100 -0.225 0.000 0.619 274 G HN 0.503 nan 8.290 nan 0.000 0.525 275 I N 0.461 121.053 120.570 0.037 0.000 3.136 275 I HA 0.362 4.532 4.170 -0.000 0.000 0.262 275 I C 2.355 178.559 176.117 0.144 0.000 1.132 275 I CA 0.891 62.226 61.300 0.058 0.000 1.450 275 I CB -0.473 37.527 38.000 -0.001 0.000 1.315 275 I HN 0.769 nan 8.210 nan 0.000 0.460 276 G N 1.375 110.322 108.800 0.245 0.000 2.614 276 G HA2 -0.351 3.608 3.960 -0.000 0.000 0.303 276 G HA3 -0.351 3.608 3.960 -0.000 0.000 0.303 276 G C 0.907 175.776 174.900 -0.051 0.000 1.270 276 G CA 0.245 45.354 45.100 0.015 0.000 0.988 276 G HN 0.512 nan 8.290 nan 0.000 0.551 277 G N -0.275 108.476 108.800 -0.082 0.000 3.088 277 G HA2 0.369 4.329 3.960 -0.000 0.000 0.212 277 G HA3 0.369 4.329 3.960 -0.000 0.000 0.212 277 G C 1.184 176.132 174.900 0.081 0.000 1.173 277 G CA 1.198 46.385 45.100 0.144 0.000 0.779 277 G HN 0.583 nan 8.290 nan 0.000 0.540 278 E N -0.265 119.952 120.200 0.028 0.000 2.347 278 E HA -0.002 4.348 4.350 -0.000 0.000 0.196 278 E C 0.479 177.075 176.600 -0.006 0.000 1.008 278 E CA 0.305 56.713 56.400 0.013 0.000 0.852 278 E CB 0.146 29.848 29.700 0.003 0.000 0.783 278 E HN 0.331 nan 8.360 nan 0.000 0.505 279 C N -0.236 119.052 119.300 -0.019 0.000 2.614 279 C HA 0.808 5.268 4.460 -0.000 0.000 0.320 279 C C 0.541 175.500 174.990 -0.051 0.000 1.200 279 C CA -0.359 58.645 59.018 -0.024 0.000 1.700 279 C CB 1.574 29.285 27.740 -0.050 0.000 2.275 279 C HN 0.414 nan 8.230 nan 0.000 0.492 280 G N 2.289 111.064 108.800 -0.042 0.000 2.258 280 G HA2 0.271 4.231 3.960 -0.000 0.000 0.182 280 G HA3 0.271 4.231 3.960 -0.000 0.000 0.182 280 G C -0.499 174.382 174.900 -0.033 0.000 1.790 280 G CA -0.012 45.016 45.100 -0.122 0.000 1.128 280 G HN 1.100 nan 8.290 nan 0.000 0.606 281 S N 0.377 116.043 115.700 -0.057 0.000 2.608 281 S HA 0.719 5.189 4.470 -0.000 0.000 0.261 281 S C 1.214 175.596 174.600 -0.364 0.000 1.314 281 S CA 0.597 58.695 58.200 -0.170 0.000 0.992 281 S CB 1.684 64.760 63.200 -0.208 0.000 0.935 281 S HN 1.721 nan 8.310 nan 0.000 0.564 282 T N -3.441 110.878 114.554 -0.391 0.000 3.231 282 T HA 0.338 4.688 4.350 -0.000 0.000 0.292 282 T C 0.007 174.614 174.700 -0.155 0.000 1.001 282 T CA -0.439 61.504 62.100 -0.261 0.000 0.920 282 T CB -1.007 67.853 68.868 -0.013 0.000 1.140 282 T HN 0.677 nan 8.240 nan 0.000 0.525 283 F N 1.408 121.358 119.950 0.001 0.000 3.069 283 F HA -0.141 4.386 4.527 -0.000 0.000 0.285 283 F C 1.596 177.401 175.800 0.007 0.000 0.827 283 F CA 0.829 58.823 58.000 -0.011 0.000 1.108 283 F CB -2.294 36.676 39.000 -0.050 0.000 1.252 283 F HN 0.698 nan 8.300 nan 0.000 0.483 284 G N -1.111 107.752 108.800 0.106 0.000 2.148 284 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.254 284 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.254 284 G C 0.259 175.228 174.900 0.114 0.000 0.981 284 G CA 0.532 45.694 45.100 0.104 0.000 0.670 284 G HN 1.558 nan 8.290 nan 0.000 0.528 288 S N 1.343 117.046 115.700 0.004 0.000 2.382 288 S HA -0.066 4.404 4.470 -0.000 0.000 0.228 288 S C 1.907 176.564 174.600 0.096 0.000 1.027 288 S CA 1.220 59.442 58.200 0.035 0.000 0.991 288 S CB -0.330 62.891 63.200 0.035 0.000 0.823 288 S HN 0.357 nan 8.310 nan 0.000 0.469 289 L N -0.863 120.426 121.223 0.109 0.000 2.072 289 L HA -0.018 4.322 4.340 -0.000 0.000 0.205 289 L C 2.656 179.626 176.870 0.166 0.000 1.079 289 L CA 1.478 56.379 54.840 0.102 0.000 0.752 289 L CB -0.724 41.340 42.059 0.007 0.000 0.906 289 L HN 0.266 nan 8.230 nan 0.000 0.436 290 Y N 0.328 120.757 120.300 0.216 0.000 2.114 290 Y HA -0.275 4.275 4.550 -0.000 0.000 0.284 290 Y C 2.768 178.904 175.900 0.394 0.000 1.143 290 Y CA 1.784 60.098 58.100 0.356 0.000 1.135 290 Y CB -0.295 38.425 38.460 0.434 0.000 0.980 290 Y HN 0.187 nan 8.280 nan 0.000 0.499 291 E N -0.323 120.084 120.200 0.345 0.000 2.077 291 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 291 E C 2.509 179.245 176.600 0.226 0.000 0.989 291 E CA 1.045 57.575 56.400 0.217 0.000 0.800 291 E CB -0.501 29.232 29.700 0.055 0.000 0.746 291 E HN 0.513 nan 8.360 nan 0.000 0.452 292 G N 1.480 110.397 108.800 0.195 0.000 2.440 292 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.218 292 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.218 292 G C 1.507 176.530 174.900 0.205 0.000 1.154 292 G CA 0.946 46.150 45.100 0.172 0.000 0.767 292 G HN 0.318 nan 8.290 nan 0.000 0.552 293 L N -0.464 120.929 121.223 0.285 0.000 2.046 293 L HA 0.233 4.573 4.340 -0.000 0.000 0.208 293 L C 1.488 178.489 176.870 0.218 0.000 1.077 293 L CA 0.557 55.570 54.840 0.289 0.000 0.747 293 L CB -0.606 41.675 42.059 0.370 0.000 0.896 293 L HN 0.180 nan 8.230 nan 0.000 0.432 297 P HA -0.155 nan 4.420 nan 0.000 0.215 297 P C 1.347 178.535 177.300 -0.187 0.000 1.153 297 P CA 1.880 64.676 63.100 -0.508 0.000 0.853 297 P CB -0.152 31.130 31.700 -0.696 0.000 0.788 298 H N -0.792 118.131 119.070 -0.245 0.000 2.299 298 H HA -0.075 4.481 4.556 -0.000 0.000 0.302 298 H C 1.666 176.946 175.328 -0.079 0.000 1.078 298 H CA 1.534 57.491 56.048 -0.153 0.000 1.323 298 H CB -0.664 29.003 29.762 -0.158 0.000 1.381 298 H HN -0.226 nan 8.280 nan 0.000 0.498 299 V N 0.060 120.013 119.914 0.064 0.000 2.407 299 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 299 V C 2.367 178.467 176.094 0.010 0.000 1.055 299 V CA 2.124 64.457 62.300 0.054 0.000 1.049 299 V CB -0.792 31.097 31.823 0.110 0.000 0.662 299 V HN 0.568 nan 8.190 nan 0.000 0.455 300 T N 0.460 115.033 114.554 0.031 0.000 2.720 300 T HA -0.141 4.209 4.350 -0.000 0.000 0.268 300 T C 1.804 176.483 174.700 -0.036 0.000 1.037 300 T CA 1.515 63.646 62.100 0.052 0.000 1.144 300 T CB -0.204 68.747 68.868 0.139 0.000 0.864 300 T HN 0.230 nan 8.240 nan 0.000 0.444 301 I N 1.007 121.510 120.570 -0.112 0.000 2.617 301 I HA 0.002 4.172 4.170 -0.000 0.000 0.256 301 I C 2.386 178.349 176.117 -0.257 0.000 1.167 301 I CA 0.863 62.046 61.300 -0.195 0.000 1.469 301 I CB -0.918 36.971 38.000 -0.184 0.000 1.098 301 I HN 0.214 nan 8.210 nan 0.000 0.436 302 E N 1.384 121.446 120.200 -0.230 0.000 2.058 302 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 302 E C 2.343 178.922 176.600 -0.036 0.000 0.997 302 E CA 1.524 57.841 56.400 -0.139 0.000 0.801 302 E CB -0.201 29.465 29.700 -0.057 0.000 0.746 302 E HN 0.431 nan 8.360 nan 0.000 0.450 303 A N 1.035 123.846 122.820 -0.014 0.000 1.877 303 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 303 A C 2.657 180.233 177.584 -0.013 0.000 1.186 303 A CA 1.607 53.662 52.037 0.031 0.000 0.620 303 A CB -0.742 18.294 19.000 0.061 0.000 0.822 303 A HN 0.140 nan 8.150 nan 0.000 0.443 304 V N 0.237 120.080 119.914 -0.117 0.000 2.295 304 V HA -0.299 3.821 4.120 -0.000 0.000 0.246 304 V C 2.453 178.400 176.094 -0.244 0.000 1.049 304 V CA 2.392 64.552 62.300 -0.233 0.000 1.024 304 V CB -0.725 30.826 31.823 -0.453 0.000 0.648 304 V HN 0.549 nan 8.190 nan 0.000 0.447 305 K N 0.188 120.379 120.400 -0.347 0.000 2.063 305 K HA -0.159 4.161 4.320 -0.000 0.000 0.208 305 K C 2.257 178.956 176.600 0.165 0.000 1.048 305 K CA 1.557 57.549 56.287 -0.491 0.000 0.928 305 K CB -0.704 31.097 32.500 -1.165 0.000 0.713 305 K HN 0.575 nan 8.250 nan 0.000 0.442 306 G N 1.097 110.081 108.800 0.307 0.000 2.418 306 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.217 306 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.217 306 G C 1.612 176.743 174.900 0.385 0.000 1.158 306 G CA 1.018 46.394 45.100 0.459 0.000 0.771 306 G HN 0.372 nan 8.290 nan 0.000 0.545 307 A N 0.047 122.998 122.820 0.220 0.000 1.873 307 A HA 0.116 4.436 4.320 -0.000 0.000 0.215 307 A C 2.611 180.320 177.584 0.209 0.000 1.186 307 A CA 1.797 53.933 52.037 0.166 0.000 0.616 307 A CB -0.615 18.425 19.000 0.067 0.000 0.823 307 A HN 0.251 nan 8.150 nan 0.000 0.442 308 V N -1.114 118.951 119.914 0.252 0.000 2.307 308 V HA -0.228 3.892 4.120 -0.000 0.000 0.245 308 V C 2.291 178.638 176.094 0.421 0.000 1.045 308 V CA 2.075 64.582 62.300 0.344 0.000 1.024 308 V CB -0.998 31.086 31.823 0.436 0.000 0.651 308 V HN 0.630 nan 8.190 nan 0.000 0.449 309 F N 0.514 120.714 119.950 0.416 0.000 2.095 309 F HA -0.268 4.259 4.527 -0.000 0.000 0.298 309 F C 2.554 178.504 175.800 0.250 0.000 1.104 309 F CA 1.830 60.052 58.000 0.371 0.000 1.232 309 F CB -0.784 38.603 39.000 0.645 0.000 0.987 309 F HN 0.237 nan 8.300 nan 0.000 0.475 310 C N 0.812 120.257 119.300 0.242 0.000 2.413 310 C HA -0.105 4.355 4.460 -0.000 0.000 0.276 310 C C 3.093 178.062 174.990 -0.036 0.000 1.236 310 C CA 1.574 60.631 59.018 0.065 0.000 1.735 310 C CB -1.845 26.012 27.740 0.196 0.000 2.031 310 C HN 0.641 nan 8.230 nan 0.000 0.474 311 A N 0.397 123.239 122.820 0.036 0.000 1.917 311 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 311 A C 2.225 179.797 177.584 -0.020 0.000 1.182 311 A CA 2.349 54.402 52.037 0.027 0.000 0.633 311 A CB -0.691 18.373 19.000 0.108 0.000 0.819 311 A HN 0.654 nan 8.150 nan 0.000 0.448 312 R N -0.260 120.189 120.500 -0.085 0.000 2.062 312 R HA 0.177 4.517 4.340 -0.000 0.000 0.226 312 R C 1.136 177.272 176.300 -0.274 0.000 1.125 312 R CA 0.684 56.629 56.100 -0.258 0.000 0.966 312 R CB -0.760 29.283 30.300 -0.428 0.000 0.861 312 R HN 0.544 nan 8.270 nan 0.000 0.433 316 L N 1.559 122.739 121.223 -0.071 0.000 2.083 316 L HA 0.025 4.365 4.340 -0.000 0.000 0.209 316 L C 2.614 179.452 176.870 -0.053 0.000 1.083 316 L CA 1.521 56.316 54.840 -0.075 0.000 0.752 316 L CB -0.391 41.610 42.059 -0.096 0.000 0.899 316 L HN 0.298 nan 8.230 nan 0.000 0.433 317 A N -0.425 122.388 122.820 -0.012 0.000 2.121 317 A HA 0.108 4.428 4.320 -0.000 0.000 0.218 317 A C 1.755 179.229 177.584 -0.183 0.000 1.154 317 A CA 1.289 53.322 52.037 -0.008 0.000 0.679 317 A CB -0.414 18.683 19.000 0.161 0.000 0.795 317 A HN 0.577 nan 8.150 nan 0.000 0.458 318 G N -3.062 105.605 108.800 -0.221 0.000 2.164 318 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.154 318 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.154 318 G C -0.183 174.413 174.900 -0.505 0.000 1.014 318 G CA -0.249 44.632 45.100 -0.364 0.000 0.683 318 G HN 0.262 nan 8.290 nan 0.000 0.500 319 F N 1.231 121.123 119.950 -0.097 0.000 2.422 319 F HA 0.586 5.113 4.527 0.000 0.000 0.333 319 F C 0.454 176.187 175.800 -0.112 0.000 1.095 319 F CA -1.249 56.661 58.000 -0.149 0.000 1.038 319 F CB 1.245 40.082 39.000 -0.273 0.000 1.156 319 F HN -0.109 nan 8.300 nan 0.000 0.483 320 D N 2.116 122.574 120.400 0.098 0.000 2.390 320 D HA 0.353 4.993 4.640 -0.000 0.000 0.249 320 D C -0.732 175.708 176.300 0.232 0.000 1.144 320 D CA 0.338 54.419 54.000 0.135 0.000 0.880 320 D CB 1.143 41.984 40.800 0.070 0.000 1.182 320 D HN 0.362 nan 8.370 nan 0.000 0.451 321 V N 1.580 121.641 119.914 0.245 0.000 3.040 321 V HA 0.787 4.907 4.120 -0.000 0.000 0.312 321 V C -0.930 175.117 176.094 -0.079 0.000 1.115 321 V CA -0.992 61.387 62.300 0.132 0.000 0.998 321 V CB 2.136 33.964 31.823 0.009 0.000 1.042 321 V HN 0.462 nan 8.190 nan 0.000 0.433 322 L N 2.867 123.864 121.223 -0.376 0.000 2.543 322 L HA 0.701 5.041 4.340 -0.000 0.000 0.265 322 L C -2.866 173.790 176.870 -0.358 0.000 0.945 322 L CA -1.404 53.076 54.840 -0.600 0.000 0.869 322 L CB 3.008 44.184 42.059 -1.471 0.000 1.294 322 L HN 0.583 nan 8.230 nan 0.000 0.405 323 P HA 0.224 nan 4.420 nan 0.000 0.277 323 P C -1.214 176.028 177.300 -0.097 0.000 1.276 323 P CA -0.484 62.510 63.100 -0.176 0.000 0.788 323 P CB 0.452 32.088 31.700 -0.106 0.000 1.114 324 K N 0.211 120.574 120.400 -0.061 0.000 2.138 324 K HA 0.073 4.393 4.320 -0.000 0.000 0.251 324 K C 1.343 177.976 176.600 0.056 0.000 1.015 324 K CA -0.067 56.234 56.287 0.023 0.000 0.917 324 K CB -0.460 32.047 32.500 0.012 0.000 1.021 324 K HN 0.565 nan 8.250 nan 0.000 0.485 325 Y N 0.994 121.292 120.300 -0.005 0.000 2.315 325 Y HA -0.193 4.357 4.550 -0.000 0.000 0.288 325 Y C 0.943 176.874 175.900 0.053 0.000 1.154 325 Y CA 1.691 59.812 58.100 0.036 0.000 1.229 325 Y CB -0.512 37.964 38.460 0.026 0.000 0.980 325 Y HN 0.601 nan 8.280 nan 0.000 0.540 326 N N -0.637 117.586 118.700 -0.794 0.000 2.235 326 N HA 0.011 4.751 4.740 -0.000 0.000 0.209 326 N C -1.087 174.225 175.510 -0.331 0.000 1.122 326 N CA 0.024 52.659 53.050 -0.692 0.000 0.845 326 N CB -0.445 37.476 38.487 -0.944 0.000 1.004 326 N HN 0.249 nan 8.380 nan 0.000 0.499 327 D N 1.705 121.988 120.400 -0.196 0.000 2.325 327 D HA 0.103 4.743 4.640 -0.000 0.000 0.251 327 D C 0.058 176.326 176.300 -0.053 0.000 1.196 327 D CA -0.021 53.907 54.000 -0.120 0.000 0.866 327 D CB 1.067 41.814 40.800 -0.088 0.000 1.101 327 D HN -0.070 nan 8.370 nan 0.000 0.476 328 K N 2.816 123.174 120.400 -0.071 0.000 2.451 328 K HA 0.107 4.427 4.320 -0.000 0.000 0.280 328 K C 0.650 177.325 176.600 0.125 0.000 1.020 328 K CA -0.334 55.970 56.287 0.027 0.000 1.008 328 K CB 0.654 33.101 32.500 -0.088 0.000 0.917 328 K HN 0.160 nan 8.250 nan 0.000 0.478 329 R N 0.918 121.572 120.500 0.257 0.000 2.560 329 R HA 0.155 4.495 4.340 -0.000 0.000 0.270 329 R C 1.126 177.502 176.300 0.127 0.000 1.074 329 R CA -0.276 55.902 56.100 0.129 0.000 1.140 329 R CB 0.452 30.769 30.300 0.028 0.000 1.073 329 R HN 0.612 nan 8.270 nan 0.000 0.527 330 T N -0.930 113.664 114.554 0.067 0.000 2.958 330 T HA 0.065 4.415 4.350 -0.000 0.000 0.256 330 T C -0.529 174.206 174.700 0.058 0.000 0.983 330 T CA 0.254 62.392 62.100 0.064 0.000 0.924 330 T CB 0.232 69.126 68.868 0.043 0.000 1.136 330 T HN 0.737 nan 8.240 nan 0.000 0.506 331 D N -0.035 120.389 120.400 0.039 0.000 2.744 331 D HA 0.255 4.895 4.640 -0.000 0.000 0.304 331 D C 0.613 176.922 176.300 0.015 0.000 1.179 331 D CA -0.824 53.208 54.000 0.053 0.000 1.024 331 D CB 0.070 40.908 40.800 0.064 0.000 1.453 331 D HN 0.217 nan 8.370 nan 0.000 0.529 332 I N -1.911 118.673 120.570 0.024 0.000 3.875 332 I HA 0.335 4.505 4.170 -0.000 0.000 0.329 332 I C -0.373 175.715 176.117 -0.049 0.000 1.295 332 I CA -0.314 60.987 61.300 0.002 0.000 1.129 332 I CB -0.075 37.973 38.000 0.079 0.000 1.008 332 I HN 0.079 nan 8.210 nan 0.000 0.413 333 I N 1.979 122.487 120.570 -0.105 0.000 2.440 333 I HA 0.385 4.555 4.170 -0.000 0.000 0.294 333 I C -0.096 176.016 176.117 -0.009 0.000 0.995 333 I CA 0.053 61.296 61.300 -0.095 0.000 1.306 333 I CB 1.184 39.093 38.000 -0.152 0.000 1.407 333 I HN 0.256 nan 8.210 nan 0.000 0.501 334 Q N 4.191 124.015 119.800 0.039 0.000 2.321 334 Q HA 0.709 5.049 4.340 -0.000 0.000 0.270 334 Q C -1.296 174.708 176.000 0.007 0.000 1.032 334 Q CA -0.533 55.282 55.803 0.020 0.000 0.784 334 Q CB 2.053 30.814 28.738 0.039 0.000 1.264 334 Q HN 0.781 nan 8.270 nan 0.000 0.448 335 A N 4.560 127.334 122.820 -0.077 0.000 2.312 335 A HA 0.844 5.164 4.320 -0.000 0.000 0.326 335 A C -0.914 176.589 177.584 -0.135 0.000 1.172 335 A CA -0.561 51.364 52.037 -0.187 0.000 0.821 335 A CB 0.565 19.464 19.000 -0.169 0.000 1.166 335 A HN 0.758 nan 8.150 nan 0.000 0.493 336 I N 1.354 121.788 120.570 -0.227 0.000 2.499 336 I HA 0.306 4.476 4.170 -0.000 0.000 0.288 336 I C -0.090 175.707 176.117 -0.532 0.000 1.048 336 I CA -0.385 60.666 61.300 -0.415 0.000 1.062 336 I CB 2.234 39.666 38.000 -0.947 0.000 1.238 336 I HN 0.677 nan 8.210 nan 0.000 0.426 337 K N 5.305 125.475 120.400 -0.383 0.000 2.250 337 K HA 0.325 4.645 4.320 -0.000 0.000 0.280 337 K C -0.032 176.333 176.600 -0.392 0.000 1.098 337 K CA -0.230 55.788 56.287 -0.449 0.000 0.916 337 K CB 0.423 32.523 32.500 -0.667 0.000 1.209 337 K HN 0.463 nan 8.250 nan 0.000 0.461 338 F N 2.119 122.001 119.950 -0.112 0.000 2.367 338 F HA -0.017 4.510 4.527 -0.000 0.000 0.298 338 F C 1.161 177.018 175.800 0.094 0.000 1.094 338 F CA 0.210 58.188 58.000 -0.036 0.000 1.409 338 F CB -0.066 38.853 39.000 -0.135 0.000 1.064 338 F HN 0.691 nan 8.300 nan 0.000 0.528 339 N N 0.913 119.749 118.700 0.227 0.000 2.708 339 N HA -0.252 4.488 4.740 -0.000 0.000 0.251 339 N C -0.852 174.805 175.510 0.245 0.000 1.123 339 N CA 1.531 54.707 53.050 0.211 0.000 0.739 339 N CB -1.147 37.392 38.487 0.087 0.000 1.113 339 N HN 0.498 nan 8.380 nan 0.000 0.561 340 D N -1.131 119.388 120.400 0.199 0.000 2.804 340 D HA 0.156 4.796 4.640 -0.000 0.000 0.209 340 D C 0.653 176.709 176.300 -0.405 0.000 1.314 340 D CA -0.476 53.479 54.000 -0.074 0.000 0.894 340 D CB 0.975 41.788 40.800 0.022 0.000 1.615 340 D HN 0.062 nan 8.370 nan 0.000 0.571 341 E N 3.114 122.777 120.200 -0.895 0.000 2.051 341 E HA -0.247 4.103 4.350 -0.000 0.000 0.192 341 E C 1.497 177.857 176.600 -0.400 0.000 0.991 341 E CA 1.086 56.927 56.400 -0.932 0.000 0.799 341 E CB 0.241 29.417 29.700 -0.874 0.000 0.748 341 E HN 0.452 nan 8.360 nan 0.000 0.449 342 K N 0.738 120.974 120.400 -0.274 0.000 2.063 342 K HA -0.209 4.111 4.320 -0.000 0.000 0.208 342 K C 2.060 178.557 176.600 -0.172 0.000 1.048 342 K CA 1.725 57.909 56.287 -0.172 0.000 0.928 342 K CB 0.031 32.464 32.500 -0.111 0.000 0.713 342 K HN -0.018 nan 8.250 nan 0.000 0.442 343 K N 0.492 120.797 120.400 -0.157 0.000 2.057 343 K HA -0.171 4.149 4.320 -0.000 0.000 0.207 343 K C 2.142 178.419 176.600 -0.539 0.000 1.049 343 K CA 1.335 57.514 56.287 -0.180 0.000 0.931 343 K CB -0.298 32.227 32.500 0.042 0.000 0.714 343 K HN 0.109 nan 8.250 nan 0.000 0.440 344 L N 1.757 122.624 121.223 -0.594 0.000 1.990 344 L HA -0.201 4.139 4.340 -0.000 0.000 0.213 344 L C 1.955 178.569 176.870 -0.426 0.000 1.072 344 L CA 1.715 56.103 54.840 -0.754 0.000 0.755 344 L CB -0.371 41.537 42.059 -0.252 0.000 0.889 344 L HN 0.162 nan 8.230 nan 0.000 0.432 345 I N -0.645 119.772 120.570 -0.254 0.000 2.252 345 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 345 I C 2.069 178.104 176.117 -0.136 0.000 1.102 345 I CA 1.242 62.452 61.300 -0.149 0.000 1.385 345 I CB -0.512 37.419 38.000 -0.114 0.000 1.064 345 I HN 0.280 nan 8.210 nan 0.000 0.414 346 D N 0.623 120.936 120.400 -0.146 0.000 2.123 346 D HA -0.230 4.410 4.640 -0.000 0.000 0.196 346 D C 1.915 178.151 176.300 -0.106 0.000 0.992 346 D CA 1.338 55.276 54.000 -0.103 0.000 0.833 346 D CB -0.344 40.411 40.800 -0.075 0.000 0.954 346 D HN 0.241 nan 8.370 nan 0.000 0.455 347 F N 1.143 120.902 119.950 -0.317 0.000 2.102 347 F HA -0.124 4.403 4.527 0.000 0.000 0.298 347 F C 2.223 177.914 175.800 -0.181 0.000 1.105 347 F CA 1.192 59.020 58.000 -0.287 0.000 1.239 347 F CB -0.178 38.500 39.000 -0.537 0.000 0.991 347 F HN -0.116 nan 8.300 nan 0.000 0.474 348 I N 0.189 120.720 120.570 -0.065 0.000 2.226 348 I HA -0.310 3.860 4.170 -0.000 0.000 0.245 348 I C 2.261 178.301 176.117 -0.128 0.000 1.100 348 I CA 1.453 62.714 61.300 -0.065 0.000 1.374 348 I CB -0.547 37.460 38.000 0.011 0.000 1.057 348 I HN 0.126 nan 8.210 nan 0.000 0.413 349 K N 0.784 121.115 120.400 -0.115 0.000 2.147 349 K HA -0.125 4.195 4.320 -0.000 0.000 0.205 349 K C 2.157 178.677 176.600 -0.133 0.000 1.049 349 K CA 1.385 57.611 56.287 -0.102 0.000 0.936 349 K CB -0.453 32.002 32.500 -0.076 0.000 0.722 349 K HN 0.443 nan 8.250 nan 0.000 0.446 350 G N 1.743 110.425 108.800 -0.198 0.000 2.418 350 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.217 350 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.217 350 G C 1.427 176.171 174.900 -0.260 0.000 1.158 350 G CA 0.493 45.455 45.100 -0.230 0.000 0.771 350 G HN 0.067 nan 8.290 nan 0.000 0.545 351 I N 0.726 121.098 120.570 -0.330 0.000 2.252 351 I HA -0.143 4.027 4.170 -0.000 0.000 0.245 351 I C 2.682 178.702 176.117 -0.161 0.000 1.102 351 I CA 1.266 62.401 61.300 -0.275 0.000 1.385 351 I CB -1.076 36.770 38.000 -0.257 0.000 1.064 351 I HN 0.239 nan 8.210 nan 0.000 0.414 352 Q N 1.301 121.024 119.800 -0.129 0.000 2.096 352 Q HA -0.203 4.137 4.340 -0.000 0.000 0.204 352 Q C 2.214 178.164 176.000 -0.083 0.000 0.982 352 Q CA 2.879 58.621 55.803 -0.100 0.000 0.850 352 Q CB -0.410 28.269 28.738 -0.098 0.000 0.901 352 Q HN 0.624 nan 8.270 nan 0.000 0.422 353 T N -2.852 111.661 114.554 -0.069 0.000 3.007 353 T HA 0.065 4.415 4.350 -0.000 0.000 0.270 353 T C 1.465 176.172 174.700 0.012 0.000 1.107 353 T CA 0.856 62.951 62.100 -0.008 0.000 1.118 353 T CB -0.252 68.630 68.868 0.023 0.000 0.889 353 T HN 0.288 nan 8.240 nan 0.000 0.506 354 A N 0.691 123.474 122.820 -0.062 0.000 2.275 354 A HA 0.523 4.843 4.320 -0.000 0.000 0.212 354 A C 1.193 178.830 177.584 0.087 0.000 1.201 354 A CA -0.432 51.558 52.037 -0.079 0.000 0.843 354 A CB -0.063 18.814 19.000 -0.204 0.000 0.873 354 A HN 0.443 nan 8.150 nan 0.000 0.492 355 S N 0.892 116.627 115.700 0.057 0.000 2.585 355 S HA 0.391 4.861 4.470 -0.000 0.000 0.277 355 S C -1.454 173.138 174.600 -0.012 0.000 1.241 355 S CA -0.987 57.262 58.200 0.082 0.000 1.041 355 S CB 1.289 64.475 63.200 -0.024 0.000 0.987 355 S HN 0.318 nan 8.310 nan 0.000 0.512 356 P HA 0.022 nan 4.420 nan 0.000 0.220 356 P C -0.122 177.059 177.300 -0.198 0.000 1.152 356 P CA 0.738 63.743 63.100 -0.158 0.000 0.812 356 P CB 0.106 31.675 31.700 -0.220 0.000 0.792 357 V N 1.967 121.690 119.914 -0.318 0.000 2.435 357 V HA 0.228 4.348 4.120 -0.000 0.000 0.290 357 V C 0.226 176.169 176.094 -0.252 0.000 1.030 357 V CA -0.430 61.698 62.300 -0.286 0.000 0.881 357 V CB 0.872 32.438 31.823 -0.428 0.000 0.983 357 V HN 0.053 nan 8.190 nan 0.000 0.445 358 D N 2.798 123.027 120.400 -0.285 0.000 2.751 358 D HA -0.184 4.456 4.640 -0.000 0.000 0.233 358 D C 1.711 177.616 176.300 -0.658 0.000 1.149 358 D CA 1.276 54.878 54.000 -0.663 0.000 0.682 358 D CB -0.864 39.643 40.800 -0.488 0.000 1.068 358 D HN 0.893 nan 8.370 nan 0.000 0.429 359 S N -0.661 114.825 115.700 -0.357 0.000 2.442 359 S HA -0.188 4.282 4.470 -0.000 0.000 0.236 359 S C 1.628 176.153 174.600 -0.126 0.000 1.007 359 S CA 0.996 59.103 58.200 -0.155 0.000 0.965 359 S CB -0.621 62.590 63.200 0.019 0.000 0.773 359 S HN 0.481 nan 8.310 nan 0.000 0.504 360 F N 0.750 120.696 119.950 -0.008 0.000 2.765 360 F HA 0.562 5.089 4.527 -0.000 0.000 0.302 360 F C 0.292 176.086 175.800 -0.010 0.000 1.111 360 F CA -1.088 56.908 58.000 -0.007 0.000 1.359 360 F CB -0.646 38.349 39.000 -0.009 0.000 1.097 360 F HN -0.098 nan 8.300 nan 0.000 0.577 361 V N 3.252 122.895 119.914 -0.450 0.000 2.508 361 V HA 0.086 4.206 4.120 -0.000 0.000 0.281 361 V C 0.046 176.086 176.094 -0.090 0.000 1.041 361 V CA -0.459 61.702 62.300 -0.231 0.000 1.016 361 V CB 0.849 32.460 31.823 -0.352 0.000 0.984 361 V HN 0.198 nan 8.190 nan 0.000 0.478 362 Q N 3.333 123.124 119.800 -0.015 0.000 2.337 362 Q HA 0.236 4.576 4.340 -0.000 0.000 0.255 362 Q C -0.293 175.693 176.000 -0.023 0.000 0.997 362 Q CA -0.246 55.550 55.803 -0.012 0.000 0.925 362 Q CB 1.084 29.828 28.738 0.011 0.000 1.212 362 Q HN 0.804 nan 8.270 nan 0.000 0.436 363 C N 2.995 122.274 119.300 -0.035 0.000 2.638 363 C HA 0.347 4.807 4.460 -0.000 0.000 0.410 363 C C 1.069 176.048 174.990 -0.018 0.000 1.404 363 C CA -0.220 58.780 59.018 -0.030 0.000 1.651 363 C CB -1.273 26.446 27.740 -0.034 0.000 2.495 363 C HN 0.800 nan 8.230 nan 0.000 0.606 364 E N 1.719 121.914 120.200 -0.009 0.000 2.183 364 E HA 0.634 4.984 4.350 -0.000 0.000 0.271 364 E C -0.069 176.533 176.600 0.004 0.000 0.919 364 E CA -0.249 56.149 56.400 -0.003 0.000 0.781 364 E CB 1.369 31.070 29.700 0.001 0.000 1.140 364 E HN 1.188 nan 8.360 nan 0.000 0.402 365 A N 0.976 123.799 122.820 0.005 0.000 2.505 365 A HA 0.474 4.794 4.320 -0.000 0.000 0.271 365 A C 0.702 178.297 177.584 0.018 0.000 1.112 365 A CA 0.446 52.491 52.037 0.014 0.000 0.781 365 A CB -1.551 17.458 19.000 0.015 0.000 1.059 365 A HN 1.639 nan 8.150 nan 0.000 0.508 374 K N 0.227 120.650 120.400 0.038 0.000 2.295 374 K HA 0.608 4.928 4.320 -0.000 0.000 0.270 374 K C 0.029 176.653 176.600 0.040 0.000 1.011 374 K CA -0.312 55.998 56.287 0.038 0.000 0.953 374 K CB 0.800 33.321 32.500 0.034 0.000 0.956 374 K HN 0.243 nan 8.250 nan 0.000 0.477 375 V N 3.786 123.728 119.914 0.046 0.000 2.378 375 V HA 0.397 4.517 4.120 -0.000 0.000 0.288 375 V C 0.118 176.243 176.094 0.052 0.000 1.016 375 V CA -0.639 61.694 62.300 0.054 0.000 0.840 375 V CB 0.844 32.727 31.823 0.100 0.000 0.994 375 V HN 0.870 nan 8.190 nan 0.000 0.431 379 A N 1.567 124.374 122.820 -0.022 0.000 3.165 379 A HA 0.597 4.917 4.320 -0.000 0.000 0.212 379 A C 0.562 178.113 177.584 -0.055 0.000 0.935 379 A CA 0.442 52.471 52.037 -0.014 0.000 1.100 379 A CB -0.280 18.722 19.000 0.003 0.000 1.260 379 A HN 2.144 nan 8.150 nan 0.000 0.532 380 G N 1.656 110.408 108.800 -0.079 0.000 3.064 380 G HA2 0.458 4.418 3.960 -0.000 0.000 0.286 380 G HA3 0.458 4.418 3.960 -0.000 0.000 0.286 380 G C 0.228 175.027 174.900 -0.168 0.000 0.834 380 G CA 0.587 45.604 45.100 -0.139 0.000 1.856 380 G HN 0.728 nan 8.290 nan 0.000 0.559 381 T N -1.931 112.522 114.554 -0.168 0.000 2.916 381 T HA 0.521 4.871 4.350 -0.000 0.000 0.292 381 T C 0.771 175.333 174.700 -0.230 0.000 1.064 381 T CA -0.788 61.213 62.100 -0.166 0.000 1.011 381 T CB 1.407 70.272 68.868 -0.005 0.000 1.152 381 T HN -0.008 nan 8.240 nan 0.000 0.510 382 F N 0.659 120.622 119.950 0.022 0.000 2.146 382 F HA 0.189 4.716 4.527 -0.000 0.000 0.298 382 F C 1.262 177.075 175.800 0.021 0.000 1.096 382 F CA 0.459 58.469 58.000 0.018 0.000 1.275 382 F CB -0.003 39.006 39.000 0.016 0.000 1.008 382 F HN 0.279 nan 8.300 nan 0.000 0.480 383 V N 1.140 121.167 119.914 0.189 0.000 2.394 383 V HA 0.161 4.281 4.120 -0.000 0.000 0.282 383 V C 0.069 176.206 176.094 0.072 0.000 1.031 383 V CA -1.124 61.246 62.300 0.117 0.000 0.881 383 V CB 1.262 33.154 31.823 0.116 0.000 0.982 383 V HN 0.067 nan 8.190 nan 0.000 0.451 384 Q N 3.012 122.841 119.800 0.049 0.000 2.262 384 Q HA 0.318 4.658 4.340 -0.000 0.000 0.272 384 Q C 1.218 177.240 176.000 0.037 0.000 1.076 384 Q CA 1.096 56.917 55.803 0.030 0.000 0.905 384 Q CB 0.341 29.091 28.738 0.021 0.000 1.182 384 Q HN 1.178 nan 8.270 nan 0.000 0.390 385 G N 2.589 111.412 108.800 0.038 0.000 2.176 385 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.253 385 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.253 385 G C 0.174 175.112 174.900 0.063 0.000 0.979 385 G CA -0.030 45.099 45.100 0.048 0.000 0.641 385 G HN 0.934 nan 8.290 nan 0.000 0.530 386 A N 0.660 123.523 122.820 0.072 0.000 2.524 386 A HA 0.605 4.925 4.320 -0.000 0.000 0.250 386 A C 1.389 179.040 177.584 0.112 0.000 1.078 386 A CA 1.311 53.401 52.037 0.089 0.000 0.761 386 A CB 0.263 19.327 19.000 0.107 0.000 1.012 386 A HN 1.619 nan 8.150 nan 0.000 0.500 387 S N 1.959 117.737 115.700 0.130 0.000 2.554 387 S HA 0.077 4.547 4.470 -0.000 0.000 0.226 387 S C 1.029 175.765 174.600 0.228 0.000 0.980 387 S CA 0.218 58.538 58.200 0.201 0.000 0.939 387 S CB -0.194 63.188 63.200 0.302 0.000 0.832 387 S HN 0.677 nan 8.310 nan 0.000 0.486 388 I N 2.305 122.982 120.570 0.178 0.000 3.059 388 I HA 0.178 4.348 4.170 -0.000 0.000 0.270 388 I C 0.533 176.749 176.117 0.164 0.000 1.238 388 I CA 0.333 61.738 61.300 0.174 0.000 1.478 388 I CB -0.142 37.950 38.000 0.153 0.000 1.097 388 I HN 0.257 nan 8.210 nan 0.000 0.455 389 E N 0.442 120.740 120.200 0.164 0.000 2.318 389 E HA 0.188 4.538 4.350 -0.000 0.000 0.265 389 E C -0.543 176.149 176.600 0.152 0.000 1.069 389 E CA -1.079 55.427 56.400 0.176 0.000 0.893 389 E CB 1.117 30.923 29.700 0.177 0.000 1.076 389 E HN 0.036 nan 8.360 nan 0.000 0.414 390 L N 2.430 123.748 121.223 0.160 0.000 2.559 390 L HA -0.008 4.332 4.340 -0.000 0.000 0.274 390 L C -0.514 176.389 176.870 0.056 0.000 1.205 390 L CA 0.965 55.841 54.840 0.061 0.000 0.907 390 L CB -0.236 41.751 42.059 -0.120 0.000 1.153 390 L HN 0.605 nan 8.230 nan 0.000 0.490 391 S N 3.282 119.018 115.700 0.060 0.000 2.615 391 S HA 0.997 5.467 4.470 -0.000 0.000 0.269 391 S C -0.944 173.713 174.600 0.094 0.000 1.161 391 S CA -0.408 57.833 58.200 0.069 0.000 0.817 391 S CB 1.469 64.728 63.200 0.099 0.000 1.131 391 S HN 1.214 nan 8.310 nan 0.000 0.467 392 A N 0.530 123.415 122.820 0.108 0.000 2.604 392 A HA 0.898 5.218 4.320 -0.000 0.000 0.295 392 A C -1.937 175.753 177.584 0.176 0.000 1.067 392 A CA -0.503 51.635 52.037 0.168 0.000 0.683 392 A CB 1.341 20.450 19.000 0.181 0.000 1.281 392 A HN 1.308 nan 8.150 nan 0.000 0.407 393 D N -1.086 119.462 120.400 0.247 0.000 2.653 393 D HA 0.779 5.419 4.640 -0.000 0.000 0.258 393 D C -0.726 175.728 176.300 0.258 0.000 1.252 393 D CA 0.012 54.151 54.000 0.231 0.000 0.777 393 D CB 1.641 42.595 40.800 0.257 0.000 1.339 393 D HN 1.707 nan 8.370 nan 0.000 0.422 394 A N 0.192 123.076 122.820 0.107 0.000 2.573 394 A HA 0.655 4.975 4.320 -0.000 0.000 0.299 394 A C -3.071 174.426 177.584 -0.145 0.000 1.060 394 A CA -1.241 50.774 52.037 -0.036 0.000 0.736 394 A CB 1.489 20.539 19.000 0.084 0.000 1.280 394 A HN 0.460 nan 8.150 nan 0.000 0.401 395 P HA 0.323 nan 4.420 nan 0.000 0.275 395 P C -0.395 176.892 177.300 -0.022 0.000 1.227 395 P CA -0.095 62.921 63.100 -0.140 0.000 0.781 395 P CB 0.574 32.173 31.700 -0.168 0.000 0.906 396 I N 4.498 125.091 120.570 0.038 0.000 2.311 396 I HA 0.209 4.379 4.170 -0.000 0.000 0.297 396 I C 1.162 177.338 176.117 0.098 0.000 1.131 396 I CA 0.246 61.623 61.300 0.128 0.000 1.289 396 I CB -1.407 36.662 38.000 0.115 0.000 1.446 396 I HN 0.548 nan 8.210 nan 0.000 0.524 397 R N 1.769 122.258 120.500 -0.019 0.000 2.709 397 R HA 0.372 4.712 4.340 -0.000 0.000 0.270 397 R C -0.770 175.029 176.300 -0.835 0.000 1.038 397 R CA -0.875 55.071 56.100 -0.258 0.000 0.872 397 R CB 0.952 31.170 30.300 -0.136 0.000 1.259 397 R HN 0.063 nan 8.270 nan 0.000 0.473 398 E N 1.701 121.353 120.200 -0.913 0.000 2.481 398 E HA 0.064 4.414 4.350 -0.000 0.000 0.263 398 E C -1.664 174.642 176.600 -0.490 0.000 0.992 398 E CA -0.501 55.368 56.400 -0.886 0.000 0.938 398 E CB 0.521 29.986 29.700 -0.392 0.000 0.933 398 E HN 0.565 nan 8.360 nan 0.000 0.453 399 P HA 0.131 nan 4.420 nan 0.000 0.243 399 P C -0.968 176.219 177.300 -0.188 0.000 1.672 399 P CA -0.245 62.658 63.100 -0.328 0.000 1.000 399 P CB -0.409 31.138 31.700 -0.256 0.000 1.562 400 Y N -1.819 118.458 120.300 -0.040 0.000 3.018 400 Y HA -0.205 4.345 4.550 -0.000 0.000 0.181 400 Y C 0.546 176.470 175.900 0.040 0.000 1.542 400 Y CA -0.235 57.869 58.100 0.007 0.000 0.975 400 Y CB -2.762 35.717 38.460 0.032 0.000 1.379 400 Y HN 0.161 nan 8.280 nan 0.000 0.423 401 I N 0.872 121.461 120.570 0.033 0.000 2.395 401 I HA 0.480 4.650 4.170 -0.000 0.000 0.289 401 I C 1.221 177.294 176.117 -0.074 0.000 1.023 401 I CA 0.213 61.466 61.300 -0.078 0.000 1.350 401 I CB 1.169 39.084 38.000 -0.142 0.000 1.409 401 I HN 0.499 nan 8.210 nan 0.000 0.507 402 G N 5.168 113.931 108.800 -0.061 0.000 2.417 402 G HA2 0.615 4.575 3.960 -0.000 0.000 0.334 402 G HA3 0.615 4.575 3.960 -0.000 0.000 0.334 402 G C -1.566 173.133 174.900 -0.335 0.000 1.150 402 G CA -0.343 44.764 45.100 0.010 0.000 0.923 402 G HN 0.450 nan 8.290 nan 0.000 0.485 403 Y N 0.292 120.694 120.300 0.171 0.000 2.331 403 Y HA 0.507 5.057 4.550 -0.000 0.000 0.334 403 Y C -0.135 175.863 175.900 0.164 0.000 0.960 403 Y CA -0.902 57.292 58.100 0.155 0.000 1.130 403 Y CB 2.271 40.845 38.460 0.189 0.000 1.164 403 Y HN 0.467 nan 8.280 nan 0.000 0.458 404 L N 5.509 126.879 121.223 0.245 0.000 2.325 404 L HA 0.654 4.994 4.340 -0.000 0.000 0.278 404 L C -0.985 175.971 176.870 0.143 0.000 1.023 404 L CA -0.455 54.515 54.840 0.217 0.000 0.811 404 L CB 1.378 43.588 42.059 0.252 0.000 1.249 404 L HN 0.735 nan 8.230 nan 0.000 0.431 405 Q N 3.856 123.727 119.800 0.119 0.000 2.472 405 Q HA 0.684 5.024 4.340 -0.000 0.000 0.281 405 Q C -0.444 175.620 176.000 0.108 0.000 0.997 405 Q CA -0.303 55.550 55.803 0.083 0.000 0.828 405 Q CB 1.375 30.120 28.738 0.013 0.000 1.443 405 Q HN 1.197 nan 8.270 nan 0.000 0.390 406 G N -0.478 108.389 108.800 0.111 0.000 2.710 406 G HA2 0.402 4.362 3.960 -0.000 0.000 0.668 406 G HA3 0.402 4.362 3.960 -0.000 0.000 0.668 406 G C -0.116 174.846 174.900 0.104 0.000 1.320 406 G CA -0.029 45.146 45.100 0.125 0.000 0.860 406 G HN 2.099 nan 8.290 nan 0.000 0.538 407 G N -1.849 107.027 108.800 0.127 0.000 2.151 407 G HA2 0.455 4.415 3.960 -0.000 0.000 0.183 407 G HA3 0.455 4.415 3.960 -0.000 0.000 0.183 407 G C 0.607 175.605 174.900 0.163 0.000 1.472 407 G CA 0.266 45.451 45.100 0.140 0.000 1.060 407 G HN 1.351 nan 8.290 nan 0.000 0.641 408 L N 0.426 121.773 121.223 0.207 0.000 2.127 408 L HA 0.071 4.411 4.340 -0.000 0.000 0.211 408 L C 1.870 178.829 176.870 0.148 0.000 1.089 408 L CA 2.011 56.950 54.840 0.166 0.000 0.757 408 L CB -0.270 41.887 42.059 0.163 0.000 0.899 408 L HN 0.786 nan 8.230 nan 0.000 0.434 409 T N -5.873 108.779 114.554 0.164 0.000 2.903 409 T HA 0.227 4.577 4.350 -0.000 0.000 0.299 409 T C 0.205 174.997 174.700 0.153 0.000 1.093 409 T CA -0.721 61.468 62.100 0.150 0.000 1.002 409 T CB 1.663 70.611 68.868 0.133 0.000 1.127 409 T HN 0.000 nan 8.240 nan 0.000 0.488 410 F N 1.545 121.499 119.950 0.006 0.000 2.234 410 F HA 0.017 4.544 4.527 -0.000 0.000 0.299 410 F C 1.701 177.494 175.800 -0.011 0.000 1.087 410 F CA 1.449 59.437 58.000 -0.020 0.000 1.340 410 F CB -0.375 38.591 39.000 -0.056 0.000 1.031 410 F HN 0.649 nan 8.300 nan 0.000 0.500 411 D N -0.793 119.531 120.400 -0.126 0.000 2.123 411 D HA -0.249 4.391 4.640 -0.000 0.000 0.196 411 D C 2.203 178.385 176.300 -0.197 0.000 0.992 411 D CA 1.629 55.494 54.000 -0.225 0.000 0.833 411 D CB -0.649 40.127 40.800 -0.040 0.000 0.954 411 D HN 0.529 nan 8.370 nan 0.000 0.455 412 H N 0.434 119.407 119.070 -0.162 0.000 2.326 412 H HA -0.053 4.503 4.556 0.000 0.000 0.301 412 H C 1.982 177.212 175.328 -0.164 0.000 1.081 412 H CA 1.366 57.336 56.048 -0.130 0.000 1.334 412 H CB 0.297 30.035 29.762 -0.040 0.000 1.385 412 H HN 0.059 nan 8.280 nan 0.000 0.504 413 A N 1.618 124.286 122.820 -0.253 0.000 1.883 413 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 413 A C 2.403 179.828 177.584 -0.264 0.000 1.186 413 A CA 1.978 53.869 52.037 -0.243 0.000 0.624 413 A CB -0.662 18.317 19.000 -0.035 0.000 0.822 413 A HN 0.545 nan 8.150 nan 0.000 0.444 414 K N -0.214 119.877 120.400 -0.516 0.000 2.032 414 K HA -0.130 4.190 4.320 -0.000 0.000 0.209 414 K C 1.930 178.333 176.600 -0.327 0.000 1.048 414 K CA 1.734 57.663 56.287 -0.595 0.000 0.927 414 K CB -0.409 31.349 32.500 -1.238 0.000 0.712 414 K HN 0.451 nan 8.250 nan 0.000 0.441 415 L N 0.585 121.589 121.223 -0.363 0.000 2.046 415 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 415 L C 2.707 179.406 176.870 -0.285 0.000 1.077 415 L CA 1.398 56.053 54.840 -0.308 0.000 0.747 415 L CB -0.958 40.941 42.059 -0.267 0.000 0.896 415 L HN 0.526 nan 8.230 nan 0.000 0.432 416 G N -0.174 108.441 108.800 -0.308 0.000 2.476 416 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.218 416 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.218 416 G C 1.573 176.337 174.900 -0.228 0.000 1.164 416 G CA 1.162 46.079 45.100 -0.305 0.000 0.768 416 G HN 0.215 nan 8.290 nan 0.000 0.560 417 V N 0.978 120.836 119.914 -0.094 0.000 2.358 417 V HA -0.104 4.016 4.120 -0.000 0.000 0.246 417 V C 2.920 179.047 176.094 0.055 0.000 1.047 417 V CA 1.395 63.727 62.300 0.055 0.000 1.035 417 V CB -0.425 31.561 31.823 0.272 0.000 0.658 417 V HN 0.349 nan 8.190 nan 0.000 0.452 418 L N -0.729 120.506 121.223 0.021 0.000 2.046 418 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 418 L C 2.385 179.226 176.870 -0.049 0.000 1.077 418 L CA 1.725 56.563 54.840 -0.003 0.000 0.747 418 L CB -0.518 41.477 42.059 -0.106 0.000 0.896 418 L HN 0.277 nan 8.230 nan 0.000 0.432 419 I N -0.174 120.314 120.570 -0.137 0.000 2.202 419 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 419 I C 2.816 178.865 176.117 -0.113 0.000 1.091 419 I CA 1.164 62.381 61.300 -0.138 0.000 1.368 419 I CB -0.372 37.482 38.000 -0.243 0.000 1.058 419 I HN 0.189 nan 8.210 nan 0.000 0.410 420 A N 0.628 123.322 122.820 -0.210 0.000 1.877 420 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 420 A C 2.232 179.805 177.584 -0.019 0.000 1.186 420 A CA 1.494 53.345 52.037 -0.310 0.000 0.620 420 A CB -0.916 17.487 19.000 -0.994 0.000 0.822 420 A HN 0.377 nan 8.150 nan 0.000 0.443 421 L N 0.116 121.418 121.223 0.131 0.000 2.127 421 L HA -0.094 4.246 4.340 -0.000 0.000 0.211 421 L C 2.301 179.268 176.870 0.163 0.000 1.089 421 L CA 2.336 57.324 54.840 0.247 0.000 0.757 421 L CB -0.571 41.633 42.059 0.242 0.000 0.899 421 L HN 0.269 nan 8.230 nan 0.000 0.434 422 S N -0.740 115.016 115.700 0.093 0.000 2.474 422 S HA -0.116 4.354 4.470 -0.000 0.000 0.235 422 S C 1.707 176.350 174.600 0.071 0.000 0.997 422 S CA 0.912 59.159 58.200 0.078 0.000 0.949 422 S CB -0.222 63.011 63.200 0.055 0.000 0.766 422 S HN 0.523 nan 8.310 nan 0.000 0.517 423 K N 0.509 120.947 120.400 0.064 0.000 2.418 423 K HA 0.212 4.532 4.320 -0.000 0.000 0.195 423 K C 1.215 177.862 176.600 0.078 0.000 1.035 423 K CA 0.499 56.816 56.287 0.050 0.000 1.003 423 K CB 0.088 32.596 32.500 0.013 0.000 0.793 423 K HN 0.334 nan 8.250 nan 0.000 0.494 424 L N 0.302 121.604 121.223 0.133 0.000 2.642 424 L HA 0.309 4.649 4.340 -0.000 0.000 0.233 424 L C 0.887 177.869 176.870 0.187 0.000 1.077 424 L CA -0.042 54.908 54.840 0.183 0.000 0.879 424 L CB 0.153 42.384 42.059 0.286 0.000 1.151 424 L HN 0.110 nan 8.230 nan 0.000 0.495 425 I N 0.000 120.666 120.570 0.160 0.000 2.984 425 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 425 I CA 0.000 61.374 61.300 0.123 0.000 1.566 425 I CB 0.000 38.082 38.000 0.136 0.000 1.214 425 I HN 0.000 nan 8.210 nan 0.000 0.494