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 1mc0_1_A DATA FIRST_RESID 215 DATA SEQUENCE YTDHDRKILQ LCGELFDLDA TSLQLKVLQY LQQETQATHC CLLLVSEDNL DATA SEQUENCE QLSCKVIGDK VLGEEVSFPL TMGRLGQVVE DKQCIQLKDL TSDDVQQLQN DATA SEQUENCE MLGCELQAML CVPVISRATD QVVALACAFN KLGGDFFTDE DEHVIQHCFH DATA SEQUENCE YTGTVLTSTL AFQKEQKLKC ECQALLQVAK NLFTHLDDVS VLLQEIITEA DATA SEQUENCE RNLSNAEICS VFLLDQNELV AKVFDGGVVD DESYEIRIPA DQGIAGHVAT DATA SEQUENCE TGQILNIPDA YAHPLFYRGV DDSTGFRTRN ILCFPIKNEN QEVIGVAELV DATA SEQUENCE NKINGPWFSK FDEDLATAFS IYCGISIAHS LLYKKVNEAQ Y 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 215 Y HA 0.000 nan 4.550 nan 0.000 0.201 215 Y C 0.000 175.949 175.900 0.081 0.000 1.272 215 Y CA 0.000 58.126 58.100 0.043 0.000 1.940 215 Y CB 0.000 38.531 38.460 0.118 0.000 1.050 216 T N 0.126 114.793 114.554 0.188 0.000 2.969 216 T HA -0.193 4.157 4.350 0.000 0.000 0.271 216 T C 1.306 176.082 174.700 0.127 0.000 1.127 216 T CA 2.193 64.372 62.100 0.133 0.000 1.102 216 T CB -0.180 68.744 68.868 0.093 0.000 0.855 216 T HN 0.753 nan 8.240 nan 0.000 0.536 217 D N 0.385 120.886 120.400 0.168 0.000 2.123 217 D HA -0.097 4.543 4.640 0.000 0.000 0.200 217 D C 1.687 177.974 176.300 -0.021 0.000 0.976 217 D CA 1.217 55.247 54.000 0.050 0.000 0.831 217 D CB -0.047 40.765 40.800 0.020 0.000 0.974 217 D HN 0.490 nan 8.370 nan 0.000 0.469 218 H N -0.990 118.154 119.070 0.122 0.000 2.544 218 H HA 0.188 4.744 4.556 0.000 0.000 0.269 218 H C 0.995 176.459 175.328 0.227 0.000 0.970 218 H CA 0.806 56.949 56.048 0.159 0.000 1.219 218 H CB 0.242 30.044 29.762 0.067 0.000 1.421 218 H HN 0.128 nan 8.280 nan 0.000 0.555 219 D N 0.035 120.590 120.400 0.257 0.000 2.183 219 D HA -0.094 4.546 4.640 0.000 0.000 0.203 219 D C 2.213 178.551 176.300 0.063 0.000 0.969 219 D CA 0.959 55.077 54.000 0.197 0.000 0.842 219 D CB 0.139 41.022 40.800 0.139 0.000 0.957 219 D HN 0.511 nan 8.370 nan 0.000 0.484 220 R N 0.698 121.234 120.500 0.061 0.000 2.075 220 R HA 0.100 4.440 4.340 0.000 0.000 0.226 220 R C 1.813 178.125 176.300 0.020 0.000 1.114 220 R CA 0.809 56.920 56.100 0.018 0.000 0.972 220 R CB -0.237 30.073 30.300 0.016 0.000 0.869 220 R HN -0.048 nan 8.270 nan 0.000 0.437 221 K N 0.471 120.908 120.400 0.062 0.000 2.103 221 K HA -0.069 4.251 4.320 0.000 0.000 0.207 221 K C 2.025 178.653 176.600 0.046 0.000 1.048 221 K CA 1.192 57.541 56.287 0.104 0.000 0.930 221 K CB -0.093 32.528 32.500 0.201 0.000 0.716 221 K HN 0.159 nan 8.250 nan 0.000 0.444 222 I N 0.948 121.526 120.570 0.013 0.000 2.133 222 I HA -0.231 3.939 4.170 0.000 0.000 0.238 222 I C 2.274 178.276 176.117 -0.192 0.000 1.074 222 I CA 0.962 62.163 61.300 -0.166 0.000 1.342 222 I CB -0.768 37.142 38.000 -0.150 0.000 1.053 222 I HN 0.154 nan 8.210 nan 0.000 0.404 223 L N 0.900 122.021 121.223 -0.169 0.000 2.137 223 L HA -0.267 4.073 4.340 0.000 0.000 0.213 223 L C 2.545 179.363 176.870 -0.087 0.000 1.085 223 L CA 1.886 56.639 54.840 -0.145 0.000 0.760 223 L CB -0.887 41.103 42.059 -0.115 0.000 0.893 223 L HN 0.342 nan 8.230 nan 0.000 0.434 224 Q N -1.454 118.310 119.800 -0.060 0.000 2.079 224 Q HA -0.210 4.130 4.340 0.000 0.000 0.200 224 Q C 2.227 178.205 176.000 -0.037 0.000 0.974 224 Q CA 1.614 57.401 55.803 -0.026 0.000 0.840 224 Q CB -0.168 28.572 28.738 0.003 0.000 0.898 224 Q HN 0.501 nan 8.270 nan 0.000 0.430 225 L N 0.573 121.736 121.223 -0.099 0.000 1.994 225 L HA -0.207 4.133 4.340 0.000 0.000 0.208 225 L C 2.311 179.119 176.870 -0.103 0.000 1.071 225 L CA 1.792 56.547 54.840 -0.141 0.000 0.745 225 L CB -1.057 40.789 42.059 -0.356 0.000 0.892 225 L HN 0.370 nan 8.230 nan 0.000 0.431 226 C N 0.129 119.359 119.300 -0.115 0.000 2.367 226 C HA -0.204 4.256 4.460 0.000 0.000 0.276 226 C C 2.756 177.741 174.990 -0.009 0.000 1.195 226 C CA 1.056 60.032 59.018 -0.070 0.000 1.756 226 C CB -2.058 25.634 27.740 -0.081 0.000 2.046 226 C HN 0.773 nan 8.230 nan 0.000 0.453 227 G N -0.378 108.425 108.800 0.005 0.000 2.501 227 G HA2 -0.168 3.792 3.960 0.000 0.000 0.220 227 G HA3 -0.168 3.792 3.960 0.000 0.000 0.220 227 G C 1.415 176.412 174.900 0.162 0.000 1.114 227 G CA 0.731 45.866 45.100 0.058 0.000 0.757 227 G HN 0.586 nan 8.290 nan 0.000 0.559 228 E N -0.307 119.969 120.200 0.126 0.000 2.479 228 E HA 0.170 4.520 4.350 0.000 0.000 0.193 228 E C 0.842 177.433 176.600 -0.015 0.000 1.049 228 E CA -0.073 56.437 56.400 0.184 0.000 0.870 228 E CB 0.295 30.050 29.700 0.091 0.000 0.944 228 E HN 0.378 nan 8.360 nan 0.000 0.492 229 L N 1.770 122.985 121.223 -0.014 0.000 2.657 229 L HA 0.221 4.561 4.340 0.000 0.000 0.239 229 L C 0.532 177.363 176.870 -0.065 0.000 1.215 229 L CA -0.367 54.400 54.840 -0.121 0.000 1.161 229 L CB -0.391 41.627 42.059 -0.070 0.000 1.436 229 L HN 0.037 nan 8.230 nan 0.000 0.414 230 F N -2.962 116.983 119.950 -0.010 0.000 2.704 230 F HA 0.343 4.870 4.527 0.000 0.000 0.304 230 F C 0.464 176.261 175.800 -0.005 0.000 1.094 230 F CA -1.240 56.753 58.000 -0.011 0.000 1.275 230 F CB -0.483 38.510 39.000 -0.013 0.000 1.073 230 F HN 0.092 nan 8.300 nan 0.000 0.586 231 D N 2.006 122.161 120.400 -0.409 0.000 2.449 231 D HA 0.103 4.743 4.640 0.000 0.000 0.236 231 D C 1.105 177.381 176.300 -0.039 0.000 1.149 231 D CA 0.299 54.179 54.000 -0.200 0.000 0.878 231 D CB 1.046 41.680 40.800 -0.277 0.000 1.198 231 D HN 0.211 nan 8.370 nan 0.000 0.446 232 L N 0.299 121.534 121.223 0.020 0.000 2.592 232 L HA 0.136 4.476 4.340 0.000 0.000 0.227 232 L C 0.499 177.424 176.870 0.091 0.000 1.127 232 L CA 0.117 54.986 54.840 0.049 0.000 0.884 232 L CB -0.137 41.959 42.059 0.062 0.000 1.065 232 L HN 0.360 nan 8.230 nan 0.000 0.457 233 D N -0.112 120.319 120.400 0.051 0.000 2.256 233 D HA 0.388 5.028 4.640 0.000 0.000 0.240 233 D C 0.916 177.235 176.300 0.032 0.000 1.062 233 D CA -0.032 54.001 54.000 0.055 0.000 0.832 233 D CB 2.060 42.880 40.800 0.034 0.000 1.135 233 D HN 0.028 nan 8.370 nan 0.000 0.484 234 A N 2.927 125.776 122.820 0.048 0.000 1.940 234 A HA -0.160 4.160 4.320 0.000 0.000 0.219 234 A C 2.052 179.650 177.584 0.023 0.000 1.176 234 A CA 1.857 53.916 52.037 0.037 0.000 0.631 234 A CB -0.835 18.190 19.000 0.042 0.000 0.814 234 A HN 0.670 nan 8.150 nan 0.000 0.446 235 T N 0.084 114.649 114.554 0.019 0.000 2.684 235 T HA -0.125 4.225 4.350 0.000 0.000 0.267 235 T C 2.250 176.954 174.700 0.007 0.000 1.036 235 T CA 1.874 63.984 62.100 0.017 0.000 1.148 235 T CB -0.307 68.569 68.868 0.015 0.000 0.863 235 T HN 0.539 nan 8.240 nan 0.000 0.436 236 S N 1.145 116.838 115.700 -0.011 0.000 2.402 236 S HA 0.088 4.558 4.470 0.000 0.000 0.229 236 S C 1.970 176.534 174.600 -0.061 0.000 1.021 236 S CA 0.701 58.877 58.200 -0.039 0.000 0.974 236 S CB -0.340 62.821 63.200 -0.066 0.000 0.800 236 S HN 0.374 nan 8.310 nan 0.000 0.484 237 L N 0.979 122.171 121.223 -0.052 0.000 2.217 237 L HA -0.082 4.258 4.340 0.000 0.000 0.211 237 L C 2.631 179.496 176.870 -0.009 0.000 1.107 237 L CA 0.932 55.739 54.840 -0.054 0.000 0.783 237 L CB -0.389 41.651 42.059 -0.033 0.000 0.919 237 L HN 0.379 nan 8.230 nan 0.000 0.442 238 Q N -0.133 119.680 119.800 0.021 0.000 2.033 238 Q HA -0.116 4.224 4.340 0.000 0.000 0.196 238 Q C 2.387 178.421 176.000 0.057 0.000 0.970 238 Q CA 0.993 56.831 55.803 0.059 0.000 0.828 238 Q CB -0.057 28.722 28.738 0.068 0.000 0.895 238 Q HN 0.438 nan 8.270 nan 0.000 0.440 239 L N 0.930 122.177 121.223 0.039 0.000 2.089 239 L HA -0.280 4.060 4.340 0.000 0.000 0.213 239 L C 2.299 179.195 176.870 0.043 0.000 1.079 239 L CA 1.465 56.331 54.840 0.043 0.000 0.758 239 L CB -0.354 41.721 42.059 0.026 0.000 0.891 239 L HN 0.161 nan 8.230 nan 0.000 0.433 240 K N -0.804 119.605 120.400 0.015 0.000 2.062 240 K HA -0.074 4.246 4.320 0.000 0.000 0.205 240 K C 2.043 178.669 176.600 0.043 0.000 1.051 240 K CA 0.972 57.267 56.287 0.014 0.000 0.941 240 K CB -0.075 32.400 32.500 -0.042 0.000 0.719 240 K HN 0.099 nan 8.250 nan 0.000 0.440 241 V N 1.444 121.373 119.914 0.025 0.000 2.379 241 V HA -0.198 3.922 4.120 0.000 0.000 0.245 241 V C 2.122 178.282 176.094 0.111 0.000 1.044 241 V CA 1.199 63.508 62.300 0.015 0.000 1.036 241 V CB -0.290 31.506 31.823 -0.045 0.000 0.664 241 V HN 0.179 nan 8.190 nan 0.000 0.453 242 L N -0.128 121.167 121.223 0.119 0.000 2.012 242 L HA -0.206 4.134 4.340 0.000 0.000 0.210 242 L C 2.533 179.483 176.870 0.134 0.000 1.073 242 L CA 1.904 56.829 54.840 0.141 0.000 0.748 242 L CB -1.048 41.089 42.059 0.131 0.000 0.891 242 L HN 0.377 nan 8.230 nan 0.000 0.431 243 Q N -2.411 117.462 119.800 0.121 0.000 2.224 243 Q HA -0.249 4.091 4.340 0.000 0.000 0.203 243 Q C 2.059 178.131 176.000 0.120 0.000 0.970 243 Q CA 1.480 57.347 55.803 0.107 0.000 0.865 243 Q CB -0.273 28.519 28.738 0.090 0.000 0.922 243 Q HN 0.571 nan 8.270 nan 0.000 0.445 244 Y N 1.077 121.391 120.300 0.024 0.000 2.133 244 Y HA -0.198 4.352 4.550 0.000 0.000 0.287 244 Y C 1.718 177.644 175.900 0.043 0.000 1.134 244 Y CA 1.363 59.476 58.100 0.023 0.000 1.133 244 Y CB -0.218 38.240 38.460 -0.002 0.000 0.987 244 Y HN -0.021 nan 8.280 nan 0.000 0.502 245 L N 0.215 121.471 121.223 0.055 0.000 2.083 245 L HA -0.259 4.081 4.340 0.000 0.000 0.209 245 L C 2.434 179.287 176.870 -0.029 0.000 1.083 245 L CA 1.623 56.450 54.840 -0.022 0.000 0.752 245 L CB -0.728 41.401 42.059 0.117 0.000 0.899 245 L HN 0.308 nan 8.230 nan 0.000 0.433 246 Q N -0.493 119.321 119.800 0.023 0.000 2.439 246 Q HA -0.213 4.128 4.340 0.000 0.000 0.211 246 Q C 2.002 178.000 176.000 -0.002 0.000 0.978 246 Q CA 1.086 56.913 55.803 0.039 0.000 0.897 246 Q CB 0.072 28.851 28.738 0.067 0.000 0.956 246 Q HN 0.636 nan 8.270 nan 0.000 0.483 247 Q N -0.402 119.358 119.800 -0.066 0.000 2.263 247 Q HA -0.034 4.306 4.340 0.000 0.000 0.196 247 Q C 1.574 177.510 176.000 -0.106 0.000 0.965 247 Q CA 0.265 56.020 55.803 -0.082 0.000 0.851 247 Q CB 0.302 28.980 28.738 -0.100 0.000 0.948 247 Q HN 0.178 nan 8.270 nan 0.000 0.516 248 E N 0.593 120.664 120.200 -0.216 0.000 2.396 248 E HA -0.127 4.223 4.350 0.000 0.000 0.200 248 E C 1.598 178.189 176.600 -0.015 0.000 1.023 248 E CA 1.617 57.934 56.400 -0.139 0.000 0.857 248 E CB -0.030 29.502 29.700 -0.281 0.000 0.775 248 E HN 0.526 nan 8.360 nan 0.000 0.525 249 T N -4.013 110.546 114.554 0.007 0.000 2.959 249 T HA 0.068 4.418 4.350 0.000 0.000 0.254 249 T C 0.992 175.746 174.700 0.090 0.000 1.003 249 T CA 0.306 62.465 62.100 0.098 0.000 0.950 249 T CB 0.452 69.426 68.868 0.177 0.000 1.090 249 T HN 0.085 nan 8.240 nan 0.000 0.503 250 Q N 0.311 120.136 119.800 0.042 0.000 2.506 250 Q HA -0.170 4.170 4.340 0.000 0.000 0.268 250 Q C -0.036 175.988 176.000 0.039 0.000 1.002 250 Q CA 0.246 56.056 55.803 0.013 0.000 1.052 250 Q CB -1.818 26.905 28.738 -0.025 0.000 1.383 250 Q HN 0.886 nan 8.270 nan 0.000 0.537 251 A N -0.347 122.549 122.820 0.127 0.000 2.316 251 A HA 0.477 4.797 4.320 0.000 0.000 0.284 251 A C 1.122 178.748 177.584 0.070 0.000 1.115 251 A CA 0.334 52.489 52.037 0.197 0.000 0.812 251 A CB 0.853 20.046 19.000 0.323 0.000 1.064 251 A HN 0.373 nan 8.150 nan 0.000 0.489 252 T N 1.675 116.226 114.554 -0.005 0.000 2.737 252 T HA 0.011 4.361 4.350 0.000 0.000 0.265 252 T C 0.371 174.889 174.700 -0.303 0.000 1.038 252 T CA 1.502 63.456 62.100 -0.244 0.000 1.144 252 T CB -0.279 68.315 68.868 -0.456 0.000 0.866 252 T HN 0.731 nan 8.240 nan 0.000 0.434 253 H N -1.354 117.843 119.070 0.212 0.000 2.771 253 H HA 0.545 5.101 4.556 0.000 0.000 0.361 253 H C -1.022 174.469 175.328 0.272 0.000 1.108 253 H CA -1.122 55.063 56.048 0.229 0.000 1.201 253 H CB 0.895 30.804 29.762 0.245 0.000 1.681 253 H HN 0.142 nan 8.280 nan 0.000 0.534 254 C N 1.708 121.201 119.300 0.322 0.000 2.719 254 C HA 0.786 5.246 4.460 0.000 0.000 0.327 254 C C 0.060 175.188 174.990 0.230 0.000 1.238 254 C CA -0.394 58.738 59.018 0.190 0.000 1.727 254 C CB 1.247 29.061 27.740 0.122 0.000 2.256 254 C HN 1.063 nan 8.230 nan 0.000 0.489 255 C N 1.329 120.735 119.300 0.176 0.000 3.289 255 C HA 0.667 5.127 4.460 0.000 0.000 0.354 255 C C -1.841 173.225 174.990 0.127 0.000 1.201 255 C CA -0.878 58.251 59.018 0.185 0.000 1.199 255 C CB -0.355 27.542 27.740 0.261 0.000 1.511 255 C HN 0.875 nan 8.230 nan 0.000 0.506 256 L N 2.174 123.460 121.223 0.105 0.000 2.296 256 L HA 0.617 4.957 4.340 0.000 0.000 0.286 256 L C -0.515 176.374 176.870 0.032 0.000 1.023 256 L CA -0.605 54.261 54.840 0.044 0.000 0.812 256 L CB 1.535 43.617 42.059 0.040 0.000 1.223 256 L HN 0.671 nan 8.230 nan 0.000 0.421 257 L N 5.583 126.807 121.223 0.002 0.000 2.277 257 L HA 0.427 4.767 4.340 0.000 0.000 0.284 257 L C -0.456 176.373 176.870 -0.069 0.000 1.028 257 L CA -0.494 54.339 54.840 -0.012 0.000 0.835 257 L CB 0.990 43.064 42.059 0.026 0.000 1.215 257 L HN 0.452 nan 8.230 nan 0.000 0.425 258 L N 3.991 125.169 121.223 -0.076 0.000 2.331 258 L HA 0.310 4.650 4.340 0.000 0.000 0.278 258 L C 0.096 176.901 176.870 -0.108 0.000 1.106 258 L CA -0.592 54.197 54.840 -0.085 0.000 0.824 258 L CB 1.201 43.223 42.059 -0.063 0.000 1.142 258 L HN 0.236 nan 8.230 nan 0.000 0.443 259 V N 2.587 122.443 119.914 -0.098 0.000 2.488 259 V HA 0.133 4.253 4.120 0.000 0.000 0.277 259 V C 0.767 176.812 176.094 -0.082 0.000 1.046 259 V CA -0.359 61.883 62.300 -0.097 0.000 0.986 259 V CB 1.232 33.007 31.823 -0.081 0.000 0.989 259 V HN 1.019 nan 8.190 nan 0.000 0.475 260 S N 3.886 119.534 115.700 -0.086 0.000 2.634 260 S HA 0.176 4.646 4.470 0.000 0.000 0.254 260 S C 0.941 175.510 174.600 -0.052 0.000 1.299 260 S CA -0.116 58.042 58.200 -0.069 0.000 0.974 260 S CB 0.605 63.761 63.200 -0.072 0.000 1.001 260 S HN 0.723 nan 8.310 nan 0.000 0.584 261 E N 0.995 121.169 120.200 -0.043 0.000 2.028 261 E HA -0.132 4.218 4.350 0.000 0.000 0.190 261 E C 1.423 178.004 176.600 -0.031 0.000 0.984 261 E CA 1.302 57.681 56.400 -0.034 0.000 0.800 261 E CB -0.372 29.311 29.700 -0.029 0.000 0.758 261 E HN 0.895 nan 8.360 nan 0.000 0.448 262 D N 0.334 120.715 120.400 -0.031 0.000 2.392 262 D HA -0.151 4.489 4.640 0.000 0.000 0.228 262 D C 0.174 176.456 176.300 -0.030 0.000 1.003 262 D CA 0.281 54.265 54.000 -0.027 0.000 0.917 262 D CB -0.482 40.303 40.800 -0.025 0.000 0.890 262 D HN 0.026 nan 8.370 nan 0.000 0.532 263 N N -0.660 118.018 118.700 -0.037 0.000 2.708 263 N HA -0.186 4.554 4.740 0.000 0.000 0.251 263 N C 0.376 175.861 175.510 -0.041 0.000 1.123 263 N CA 0.701 53.727 53.050 -0.040 0.000 0.739 263 N CB -1.202 37.267 38.487 -0.030 0.000 1.113 263 N HN 0.399 nan 8.380 nan 0.000 0.561 264 L N -0.662 120.534 121.223 -0.045 0.000 2.590 264 L HA 0.150 4.490 4.340 0.000 0.000 0.227 264 L C 0.897 177.729 176.870 -0.063 0.000 1.099 264 L CA 0.622 55.438 54.840 -0.041 0.000 0.872 264 L CB 0.214 42.255 42.059 -0.029 0.000 1.088 264 L HN 0.131 nan 8.230 nan 0.000 0.479 265 Q N -0.216 119.525 119.800 -0.098 0.000 2.553 265 Q HA 0.588 4.928 4.340 0.000 0.000 0.293 265 Q C -1.357 174.495 176.000 -0.246 0.000 1.038 265 Q CA -0.717 54.983 55.803 -0.171 0.000 0.777 265 Q CB 3.281 31.927 28.738 -0.152 0.000 1.487 265 Q HN 0.016 nan 8.270 nan 0.000 0.426 266 L N 0.762 121.711 121.223 -0.457 0.000 2.362 266 L HA 0.600 4.940 4.340 0.000 0.000 0.275 266 L C -0.703 175.860 176.870 -0.512 0.000 0.998 266 L CA -0.443 54.094 54.840 -0.506 0.000 0.820 266 L CB 2.125 43.757 42.059 -0.712 0.000 1.270 266 L HN 0.512 nan 8.230 nan 0.000 0.415 267 S N 1.014 116.556 115.700 -0.264 0.000 2.599 267 S HA 0.644 5.114 4.470 0.000 0.000 0.294 267 S C -1.358 173.201 174.600 -0.068 0.000 1.094 267 S CA -0.568 57.540 58.200 -0.153 0.000 0.931 267 S CB 2.314 65.454 63.200 -0.100 0.000 1.093 267 S HN 0.683 nan 8.310 nan 0.000 0.488 268 C N 1.904 121.200 119.300 -0.007 0.000 2.701 268 C HA 0.601 5.061 4.460 0.000 0.000 0.336 268 C C 0.325 175.334 174.990 0.032 0.000 1.123 268 C CA -0.494 58.544 59.018 0.033 0.000 1.326 268 C CB 0.514 28.305 27.740 0.086 0.000 1.833 268 C HN 1.100 nan 8.230 nan 0.000 0.473 269 K N 2.908 123.327 120.400 0.031 0.000 2.462 269 K HA 0.297 4.617 4.320 0.000 0.000 0.201 269 K C -0.391 176.229 176.600 0.032 0.000 1.268 269 K CA 0.314 56.616 56.287 0.025 0.000 0.933 269 K CB 0.854 33.363 32.500 0.017 0.000 1.162 269 K HN 0.439 nan 8.250 nan 0.000 0.527 270 V N 2.961 122.903 119.914 0.045 0.000 2.487 270 V HA 0.411 4.531 4.120 0.000 0.000 0.298 270 V C -0.754 175.384 176.094 0.072 0.000 1.028 270 V CA -0.665 61.667 62.300 0.052 0.000 0.860 270 V CB 1.870 33.727 31.823 0.056 0.000 0.991 270 V HN 0.133 nan 8.190 nan 0.000 0.427 271 I N 4.555 125.161 120.570 0.062 0.000 2.466 271 I HA 0.614 4.784 4.170 0.000 0.000 0.279 271 I C 1.024 177.187 176.117 0.077 0.000 1.033 271 I CA 0.231 61.578 61.300 0.078 0.000 1.123 271 I CB 1.212 39.228 38.000 0.027 0.000 1.237 271 I HN 0.873 nan 8.210 nan 0.000 0.460 272 G N 5.779 114.660 108.800 0.135 0.000 3.487 272 G HA2 -0.306 3.654 3.960 0.000 0.000 0.295 272 G HA3 -0.306 3.654 3.960 0.000 0.000 0.295 272 G C 0.387 175.354 174.900 0.111 0.000 1.454 272 G CA 0.562 45.755 45.100 0.156 0.000 1.039 272 G HN 0.740 nan 8.290 nan 0.000 0.624 273 D N -0.397 120.055 120.400 0.087 0.000 2.562 273 D HA 0.227 4.867 4.640 0.000 0.000 0.246 273 D C 0.273 176.599 176.300 0.044 0.000 1.347 273 D CA -0.089 53.950 54.000 0.065 0.000 0.800 273 D CB 0.445 41.286 40.800 0.068 0.000 1.111 273 D HN 0.371 nan 8.370 nan 0.000 0.508 274 K N 1.501 121.922 120.400 0.035 0.000 2.265 274 K HA 0.364 4.684 4.320 0.000 0.000 0.267 274 K C -0.984 175.627 176.600 0.018 0.000 0.994 274 K CA -0.684 55.613 56.287 0.016 0.000 0.860 274 K CB 2.006 34.500 32.500 -0.009 0.000 1.099 274 K HN -0.131 nan 8.250 nan 0.000 0.448 275 V N 6.851 126.775 119.914 0.016 0.000 2.320 275 V HA 0.195 4.315 4.120 0.000 0.000 0.265 275 V C 0.565 176.664 176.094 0.010 0.000 1.048 275 V CA -0.745 61.565 62.300 0.016 0.000 0.865 275 V CB 0.454 32.286 31.823 0.016 0.000 1.043 275 V HN 0.589 nan 8.190 nan 0.000 0.474 276 L N 4.264 125.493 121.223 0.010 0.000 2.601 276 L HA 0.071 4.411 4.340 0.000 0.000 0.277 276 L C 1.890 178.763 176.870 0.005 0.000 1.219 276 L CA 0.549 55.392 54.840 0.005 0.000 0.915 276 L CB -0.178 41.886 42.059 0.009 0.000 1.160 276 L HN 0.722 nan 8.230 nan 0.000 0.494 277 G N 2.869 111.670 108.800 0.002 0.000 2.450 277 G HA2 -0.122 3.838 3.960 0.000 0.000 0.220 277 G HA3 -0.122 3.838 3.960 0.000 0.000 0.220 277 G C 0.586 175.488 174.900 0.002 0.000 1.130 277 G CA 0.511 45.612 45.100 0.002 0.000 0.760 277 G HN 0.645 nan 8.290 nan 0.000 0.557 278 E N -0.165 120.037 120.200 0.004 0.000 2.272 278 E HA 0.244 4.594 4.350 0.000 0.000 0.269 278 E C -0.928 175.677 176.600 0.009 0.000 0.877 278 E CA -0.616 55.787 56.400 0.004 0.000 0.755 278 E CB 2.029 31.731 29.700 0.004 0.000 1.192 278 E HN 0.401 nan 8.360 nan 0.000 0.422 279 E N 2.037 122.241 120.200 0.007 0.000 2.360 279 E HA 0.185 4.535 4.350 0.000 0.000 0.269 279 E C -0.779 175.833 176.600 0.020 0.000 1.022 279 E CA -0.295 56.111 56.400 0.011 0.000 0.887 279 E CB 0.854 30.554 29.700 -0.000 0.000 0.990 279 E HN 0.079 nan 8.360 nan 0.000 0.426 280 V N 3.929 123.865 119.914 0.038 0.000 2.481 280 V HA 0.326 4.446 4.120 0.000 0.000 0.286 280 V C -0.331 175.805 176.094 0.070 0.000 1.042 280 V CA -0.327 62.017 62.300 0.074 0.000 0.928 280 V CB 1.651 33.542 31.823 0.112 0.000 0.986 280 V HN 0.713 nan 8.190 nan 0.000 0.462 281 S N 4.329 120.079 115.700 0.084 0.000 2.564 281 S HA 0.911 5.381 4.470 0.000 0.000 0.274 281 S C -0.987 173.675 174.600 0.104 0.000 1.124 281 S CA -0.608 57.577 58.200 -0.025 0.000 0.869 281 S CB 1.948 65.112 63.200 -0.060 0.000 1.105 281 S HN 0.684 nan 8.310 nan 0.000 0.472 282 F N -1.487 118.460 119.950 -0.006 0.000 2.678 282 F HA 0.730 5.257 4.527 0.000 0.000 0.308 282 F C -3.520 172.277 175.800 -0.005 0.000 1.118 282 F CA -2.636 55.360 58.000 -0.006 0.000 0.959 282 F CB 0.126 39.122 39.000 -0.006 0.000 1.305 282 F HN 0.257 nan 8.300 nan 0.000 0.443 283 P HA 0.205 nan 4.420 nan 0.000 0.269 283 P C 0.704 178.069 177.300 0.108 0.000 1.209 283 P CA -0.204 62.940 63.100 0.073 0.000 0.776 283 P CB 0.904 32.653 31.700 0.081 0.000 0.876 284 L N 1.060 122.300 121.223 0.030 0.000 2.291 284 L HA -0.137 4.203 4.340 0.000 0.000 0.214 284 L C 1.965 178.880 176.870 0.075 0.000 1.120 284 L CA 1.352 56.220 54.840 0.046 0.000 0.799 284 L CB -0.906 41.153 42.059 -0.000 0.000 0.925 284 L HN 0.467 nan 8.230 nan 0.000 0.446 285 T N -0.337 114.254 114.554 0.062 0.000 2.607 285 T HA -0.309 4.041 4.350 0.000 0.000 0.267 285 T C 1.368 176.108 174.700 0.067 0.000 1.049 285 T CA 1.116 63.247 62.100 0.052 0.000 1.162 285 T CB -0.333 68.561 68.868 0.042 0.000 0.863 285 T HN 0.116 nan 8.240 nan 0.000 0.424 286 M N 1.990 121.645 119.600 0.093 0.000 3.469 286 M HA 0.142 4.622 4.480 0.000 0.000 0.150 286 M C 0.693 177.036 176.300 0.071 0.000 1.646 286 M CA 0.324 55.676 55.300 0.086 0.000 1.686 286 M CB -1.811 30.871 32.600 0.135 0.000 1.494 286 M HN 0.527 nan 8.290 nan 0.000 0.461 287 G N -0.499 108.336 108.800 0.058 0.000 2.334 287 G HA2 -0.041 3.920 3.960 0.000 0.000 0.315 287 G HA3 -0.041 3.920 3.960 0.000 0.000 0.315 287 G C -0.379 174.553 174.900 0.054 0.000 1.284 287 G CA -0.297 44.831 45.100 0.047 0.000 0.985 287 G HN 0.361 nan 8.290 nan 0.000 0.504 288 R N -0.299 120.230 120.500 0.048 0.000 2.153 288 R HA 0.281 4.621 4.340 0.000 0.000 0.218 288 R C 2.538 178.871 176.300 0.055 0.000 1.072 288 R CA 2.016 58.143 56.100 0.046 0.000 0.990 288 R CB -0.610 29.714 30.300 0.040 0.000 0.889 288 R HN 0.510 nan 8.270 nan 0.000 0.452 289 L N -0.414 120.857 121.223 0.080 0.000 2.042 289 L HA -0.102 4.238 4.340 0.000 0.000 0.210 289 L C 2.363 179.272 176.870 0.064 0.000 1.076 289 L CA 1.632 56.525 54.840 0.088 0.000 0.749 289 L CB -0.920 41.232 42.059 0.155 0.000 0.893 289 L HN 0.491 nan 8.230 nan 0.000 0.432 290 G N -1.215 107.627 108.800 0.070 0.000 2.462 290 G HA2 -0.316 3.644 3.960 0.000 0.000 0.220 290 G HA3 -0.316 3.644 3.960 0.000 0.000 0.220 290 G C 1.516 176.429 174.900 0.022 0.000 1.121 290 G CA 0.612 45.735 45.100 0.038 0.000 0.758 290 G HN 0.420 nan 8.290 nan 0.000 0.559 291 Q N -0.046 119.770 119.800 0.026 0.000 2.172 291 Q HA -0.035 4.305 4.340 0.000 0.000 0.200 291 Q C 2.635 178.641 176.000 0.011 0.000 0.964 291 Q CA 0.912 56.725 55.803 0.017 0.000 0.855 291 Q CB -0.035 28.715 28.738 0.020 0.000 0.918 291 Q HN 0.368 nan 8.270 nan 0.000 0.444 292 V N 0.305 120.227 119.914 0.013 0.000 2.469 292 V HA -0.237 3.883 4.120 0.000 0.000 0.251 292 V C 2.276 178.365 176.094 -0.008 0.000 1.064 292 V CA 1.376 63.678 62.300 0.004 0.000 1.066 292 V CB -0.459 31.367 31.823 0.004 0.000 0.667 292 V HN 0.230 nan 8.190 nan 0.000 0.461 293 V N -0.488 119.420 119.914 -0.010 0.000 2.427 293 V HA -0.181 3.939 4.120 0.000 0.000 0.248 293 V C 2.532 178.615 176.094 -0.018 0.000 1.051 293 V CA 1.935 64.222 62.300 -0.022 0.000 1.048 293 V CB -0.460 31.347 31.823 -0.026 0.000 0.666 293 V HN 0.545 nan 8.190 nan 0.000 0.456 294 E N 1.185 121.379 120.200 -0.010 0.000 2.042 294 E HA -0.177 4.173 4.350 0.000 0.000 0.189 294 E C 1.917 178.513 176.600 -0.007 0.000 0.974 294 E CA 1.564 57.959 56.400 -0.008 0.000 0.806 294 E CB -0.116 29.582 29.700 -0.003 0.000 0.769 294 E HN 0.861 nan 8.360 nan 0.000 0.451 295 D N -0.133 120.265 120.400 -0.003 0.000 2.317 295 D HA -0.091 4.549 4.640 0.000 0.000 0.211 295 D C 0.217 176.514 176.300 -0.004 0.000 0.966 295 D CA 0.469 54.468 54.000 -0.001 0.000 0.876 295 D CB -0.184 40.618 40.800 0.004 0.000 0.927 295 D HN 0.025 nan 8.370 nan 0.000 0.519 296 K N -0.866 119.529 120.400 -0.009 0.000 3.088 296 K HA -0.175 4.145 4.320 0.000 0.000 0.273 296 K C -0.686 175.909 176.600 -0.008 0.000 1.111 296 K CA 0.641 56.919 56.287 -0.014 0.000 0.803 296 K CB -1.231 31.260 32.500 -0.016 0.000 1.226 296 K HN 0.380 nan 8.250 nan 0.000 0.485 297 Q N 0.051 119.850 119.800 -0.001 0.000 2.333 297 Q HA 0.278 4.618 4.340 0.000 0.000 0.267 297 Q C 0.282 176.288 176.000 0.009 0.000 1.012 297 Q CA -0.502 55.304 55.803 0.006 0.000 0.824 297 Q CB 1.660 30.405 28.738 0.013 0.000 1.290 297 Q HN 0.207 nan 8.270 nan 0.000 0.449 298 C N 2.832 122.139 119.300 0.013 0.000 2.837 298 C HA 0.372 4.832 4.460 0.000 0.000 0.381 298 C C 1.184 176.188 174.990 0.023 0.000 1.298 298 C CA -0.234 58.791 59.018 0.012 0.000 2.083 298 C CB -0.864 26.891 27.740 0.025 0.000 2.664 298 C HN 0.865 nan 8.230 nan 0.000 0.736 299 I N -1.655 118.926 120.570 0.019 0.000 3.263 299 I HA 0.641 4.811 4.170 0.000 0.000 0.314 299 I C -1.304 174.835 176.117 0.038 0.000 1.269 299 I CA -0.840 60.481 61.300 0.036 0.000 0.942 299 I CB 1.803 39.823 38.000 0.034 0.000 1.305 299 I HN 0.629 nan 8.210 nan 0.000 0.474 300 Q N 0.479 120.317 119.800 0.063 0.000 2.605 300 Q HA 0.380 4.720 4.340 0.000 0.000 0.296 300 Q C 0.112 176.155 176.000 0.072 0.000 1.056 300 Q CA -0.934 54.915 55.803 0.075 0.000 0.778 300 Q CB 2.439 31.262 28.738 0.140 0.000 1.497 300 Q HN 0.686 nan 8.270 nan 0.000 0.443 301 L N 2.224 123.489 121.223 0.069 0.000 2.034 301 L HA -0.292 4.048 4.340 0.000 0.000 0.217 301 L C 2.132 179.029 176.870 0.044 0.000 1.077 301 L CA 2.466 57.340 54.840 0.057 0.000 0.769 301 L CB -0.594 41.479 42.059 0.025 0.000 0.890 301 L HN 0.781 nan 8.230 nan 0.000 0.435 302 K N -1.738 118.690 120.400 0.048 0.000 2.360 302 K HA -0.185 4.135 4.320 0.000 0.000 0.201 302 K C 1.211 177.847 176.600 0.061 0.000 1.046 302 K CA 1.779 58.103 56.287 0.062 0.000 0.940 302 K CB -0.502 32.065 32.500 0.112 0.000 0.748 302 K HN 0.465 nan 8.250 nan 0.000 0.465 303 D N 0.958 121.395 120.400 0.062 0.000 2.346 303 D HA 0.079 4.720 4.640 0.000 0.000 0.206 303 D C 0.603 176.929 176.300 0.044 0.000 1.001 303 D CA 0.228 54.260 54.000 0.053 0.000 0.871 303 D CB 0.198 41.031 40.800 0.055 0.000 0.943 303 D HN 0.211 nan 8.370 nan 0.000 0.518 304 L N 1.389 122.638 121.223 0.044 0.000 2.397 304 L HA 0.114 4.454 4.340 0.000 0.000 0.271 304 L C 1.083 177.966 176.870 0.022 0.000 1.148 304 L CA -0.083 54.779 54.840 0.036 0.000 0.825 304 L CB 0.740 42.824 42.059 0.042 0.000 1.117 304 L HN -0.223 nan 8.230 nan 0.000 0.456 305 T N 0.692 115.255 114.554 0.015 0.000 2.701 305 T HA -0.012 4.338 4.350 0.000 0.000 0.303 305 T C 1.359 176.056 174.700 -0.006 0.000 1.030 305 T CA -0.371 61.732 62.100 0.006 0.000 1.010 305 T CB 0.948 69.818 68.868 0.003 0.000 1.007 305 T HN 0.751 nan 8.240 nan 0.000 0.532 306 S N 0.826 116.520 115.700 -0.010 0.000 2.383 306 S HA -0.118 4.352 4.470 0.000 0.000 0.227 306 S C 1.643 176.222 174.600 -0.036 0.000 1.026 306 S CA 1.314 59.503 58.200 -0.019 0.000 0.981 306 S CB -0.409 62.781 63.200 -0.016 0.000 0.818 306 S HN 0.683 nan 8.310 nan 0.000 0.472 307 D N 1.760 122.137 120.400 -0.039 0.000 2.117 307 D HA -0.086 4.554 4.640 0.000 0.000 0.197 307 D C 1.440 177.682 176.300 -0.097 0.000 0.987 307 D CA 1.317 55.279 54.000 -0.063 0.000 0.829 307 D CB -0.413 40.356 40.800 -0.051 0.000 0.961 307 D HN 0.319 nan 8.370 nan 0.000 0.460 308 D N -0.101 120.255 120.400 -0.073 0.000 2.104 308 D HA -0.133 4.507 4.640 0.000 0.000 0.194 308 D C 2.121 178.365 176.300 -0.094 0.000 0.994 308 D CA 0.724 54.673 54.000 -0.085 0.000 0.830 308 D CB -0.340 40.451 40.800 -0.016 0.000 0.959 308 D HN 0.060 nan 8.370 nan 0.000 0.452 309 V N 0.278 120.156 119.914 -0.060 0.000 2.295 309 V HA -0.270 3.850 4.120 0.000 0.000 0.246 309 V C 2.406 178.442 176.094 -0.097 0.000 1.049 309 V CA 1.628 63.891 62.300 -0.062 0.000 1.024 309 V CB -0.578 31.224 31.823 -0.035 0.000 0.648 309 V HN 0.129 nan 8.190 nan 0.000 0.447 310 Q N 0.196 119.939 119.800 -0.095 0.000 2.061 310 Q HA -0.273 4.067 4.340 0.000 0.000 0.204 310 Q C 2.196 178.110 176.000 -0.144 0.000 0.984 310 Q CA 2.443 58.184 55.803 -0.102 0.000 0.846 310 Q CB -0.483 28.203 28.738 -0.088 0.000 0.902 310 Q HN 0.656 nan 8.270 nan 0.000 0.421 311 Q N -0.111 119.569 119.800 -0.200 0.000 1.993 311 Q HA -0.085 4.255 4.340 0.000 0.000 0.202 311 Q C 2.004 177.849 176.000 -0.259 0.000 0.984 311 Q CA 1.982 57.608 55.803 -0.295 0.000 0.837 311 Q CB -0.563 27.855 28.738 -0.533 0.000 0.902 311 Q HN 0.556 nan 8.270 nan 0.000 0.423 312 L N 0.180 121.262 121.223 -0.235 0.000 2.187 312 L HA -0.228 4.112 4.340 0.000 0.000 0.213 312 L C 2.509 179.225 176.870 -0.256 0.000 1.100 312 L CA 1.432 56.136 54.840 -0.227 0.000 0.765 312 L CB -0.485 41.446 42.059 -0.213 0.000 0.904 312 L HN 0.399 nan 8.230 nan 0.000 0.437 313 Q N -0.536 119.145 119.800 -0.198 0.000 2.269 313 Q HA -0.088 4.252 4.340 0.000 0.000 0.201 313 Q C 1.886 177.805 176.000 -0.135 0.000 0.946 313 Q CA 0.703 56.407 55.803 -0.166 0.000 0.877 313 Q CB 0.082 28.748 28.738 -0.119 0.000 0.963 313 Q HN 0.520 nan 8.270 nan 0.000 0.472 314 N N 0.477 119.100 118.700 -0.128 0.000 2.188 314 N HA -0.097 4.643 4.740 0.000 0.000 0.184 314 N C 1.620 177.073 175.510 -0.094 0.000 1.018 314 N CA 1.225 54.215 53.050 -0.100 0.000 0.858 314 N CB -0.057 38.372 38.487 -0.097 0.000 0.989 314 N HN 0.263 nan 8.380 nan 0.000 0.426 315 M N 0.014 119.548 119.600 -0.110 0.000 2.098 315 M HA -0.008 4.472 4.480 0.000 0.000 0.262 315 M C 2.049 178.277 176.300 -0.120 0.000 1.072 315 M CA 1.125 56.372 55.300 -0.088 0.000 1.133 315 M CB -0.360 32.202 32.600 -0.064 0.000 1.344 315 M HN 0.030 nan 8.290 nan 0.000 0.414 316 L N -0.109 121.003 121.223 -0.185 0.000 2.131 316 L HA -0.079 4.261 4.340 0.000 0.000 0.210 316 L C 1.238 177.999 176.870 -0.181 0.000 1.092 316 L CA 0.927 55.630 54.840 -0.229 0.000 0.759 316 L CB -0.709 41.161 42.059 -0.315 0.000 0.903 316 L HN 0.706 nan 8.230 nan 0.000 0.435 317 G N -0.236 108.485 108.800 -0.131 0.000 2.176 317 G HA2 -0.299 3.661 3.960 0.000 0.000 0.252 317 G HA3 -0.299 3.661 3.960 0.000 0.000 0.252 317 G C 0.053 174.913 174.900 -0.067 0.000 1.024 317 G CA 0.221 45.267 45.100 -0.091 0.000 0.755 317 G HN 0.552 nan 8.290 nan 0.000 0.507 318 C N -2.668 116.593 119.300 -0.065 0.000 3.321 318 C HA 0.772 5.232 4.460 0.000 0.000 0.329 318 C C 0.118 175.092 174.990 -0.027 0.000 1.394 318 C CA -1.485 57.521 59.018 -0.021 0.000 1.291 318 C CB 1.567 29.329 27.740 0.036 0.000 1.606 318 C HN 0.422 nan 8.230 nan 0.000 0.463 319 E N 0.745 120.941 120.200 -0.006 0.000 2.415 319 E HA 0.181 4.531 4.350 0.000 0.000 0.263 319 E C -0.770 175.828 176.600 -0.003 0.000 0.995 319 E CA 0.091 56.485 56.400 -0.010 0.000 0.915 319 E CB 0.855 30.555 29.700 -0.000 0.000 0.951 319 E HN 0.615 nan 8.360 nan 0.000 0.449 320 L N 4.597 125.810 121.223 -0.017 0.000 2.270 320 L HA 0.021 4.361 4.340 0.000 0.000 0.286 320 L C 1.145 178.033 176.870 0.030 0.000 1.059 320 L CA 0.446 55.287 54.840 0.003 0.000 0.839 320 L CB 0.766 42.805 42.059 -0.034 0.000 1.221 320 L HN 0.466 nan 8.230 nan 0.000 0.431 321 Q N 4.112 123.942 119.800 0.050 0.000 2.339 321 Q HA 0.294 4.634 4.340 0.000 0.000 0.205 321 Q C -0.309 175.698 176.000 0.013 0.000 0.925 321 Q CA 0.757 56.571 55.803 0.019 0.000 0.898 321 Q CB 0.658 29.400 28.738 0.006 0.000 1.013 321 Q HN 0.681 nan 8.270 nan 0.000 0.504 322 A N 0.897 123.785 122.820 0.114 0.000 2.589 322 A HA 0.691 5.011 4.320 0.000 0.000 0.296 322 A C -1.333 176.494 177.584 0.405 0.000 1.062 322 A CA -0.679 51.458 52.037 0.166 0.000 0.686 322 A CB 1.752 20.797 19.000 0.075 0.000 1.282 322 A HN 0.309 nan 8.150 nan 0.000 0.404 323 M N 2.545 122.350 119.600 0.342 0.000 2.465 323 M HA 0.647 5.127 4.480 0.000 0.000 0.284 323 M C -2.472 173.750 176.300 -0.131 0.000 1.212 323 M CA -0.610 54.751 55.300 0.102 0.000 0.910 323 M CB 1.915 34.627 32.600 0.188 0.000 1.725 323 M HN 0.840 nan 8.290 nan 0.000 0.477 324 L N 3.709 124.575 121.223 -0.596 0.000 2.408 324 L HA 0.730 5.070 4.340 0.000 0.000 0.268 324 L C -1.928 174.704 176.870 -0.396 0.000 0.986 324 L CA -0.454 54.113 54.840 -0.456 0.000 0.820 324 L CB 2.105 43.732 42.059 -0.721 0.000 1.303 324 L HN 0.943 nan 8.230 nan 0.000 0.411 325 C N 5.568 124.751 119.300 -0.197 0.000 2.547 325 C HA 0.606 5.066 4.460 0.000 0.000 0.327 325 C C -0.569 174.369 174.990 -0.087 0.000 1.076 325 C CA -0.383 58.544 59.018 -0.151 0.000 1.390 325 C CB 0.443 28.136 27.740 -0.078 0.000 1.918 325 C HN 0.532 nan 8.230 nan 0.000 0.438 326 V N 9.047 128.910 119.914 -0.086 0.000 2.407 326 V HA 0.504 4.624 4.120 0.000 0.000 0.278 326 V C -1.790 174.261 176.094 -0.072 0.000 1.037 326 V CA -1.094 61.179 62.300 -0.046 0.000 0.900 326 V CB 1.617 33.439 31.823 -0.001 0.000 0.983 326 V HN 0.756 nan 8.190 nan 0.000 0.459 327 P HA 0.282 nan 4.420 nan 0.000 0.282 327 P C -0.898 176.334 177.300 -0.112 0.000 1.249 327 P CA -0.271 62.777 63.100 -0.087 0.000 0.806 327 P CB 1.601 33.267 31.700 -0.056 0.000 0.984 328 V N 4.602 124.412 119.914 -0.174 0.000 2.350 328 V HA 0.303 4.423 4.120 0.000 0.000 0.276 328 V C 0.607 176.629 176.094 -0.120 0.000 1.028 328 V CA -0.468 61.711 62.300 -0.201 0.000 0.860 328 V CB 0.587 32.165 31.823 -0.408 0.000 0.990 328 V HN 0.362 nan 8.190 nan 0.000 0.453 329 I N 3.443 123.971 120.570 -0.069 0.000 2.321 329 I HA 0.298 4.468 4.170 0.000 0.000 0.291 329 I C 0.758 176.852 176.117 -0.038 0.000 0.998 329 I CA -0.110 61.161 61.300 -0.049 0.000 1.227 329 I CB 1.678 39.658 38.000 -0.033 0.000 1.368 329 I HN 0.590 nan 8.210 nan 0.000 0.466 330 S N 5.359 121.035 115.700 -0.040 0.000 2.537 330 S HA 0.106 4.576 4.470 0.000 0.000 0.286 330 S C 1.356 175.939 174.600 -0.028 0.000 1.299 330 S CA -0.252 57.927 58.200 -0.034 0.000 1.067 330 S CB 0.424 63.604 63.200 -0.033 0.000 0.864 330 S HN 0.517 nan 8.310 nan 0.000 0.494 331 R N 3.364 123.845 120.500 -0.032 0.000 2.193 331 R HA 0.034 4.374 4.340 0.000 0.000 0.213 331 R C 2.073 178.357 176.300 -0.026 0.000 1.055 331 R CA 1.124 57.206 56.100 -0.028 0.000 0.995 331 R CB -0.742 29.530 30.300 -0.046 0.000 0.893 331 R HN 0.735 nan 8.270 nan 0.000 0.459 332 A N 0.348 123.151 122.820 -0.027 0.000 1.903 332 A HA -0.079 4.241 4.320 0.000 0.000 0.213 332 A C 1.960 179.533 177.584 -0.018 0.000 1.185 332 A CA 1.718 53.742 52.037 -0.022 0.000 0.628 332 A CB -0.136 18.851 19.000 -0.021 0.000 0.830 332 A HN 0.383 nan 8.150 nan 0.000 0.446 333 T N -5.918 108.624 114.554 -0.020 0.000 2.975 333 T HA 0.160 4.510 4.350 0.000 0.000 0.257 333 T C 0.460 175.149 174.700 -0.019 0.000 1.003 333 T CA 0.844 62.933 62.100 -0.018 0.000 0.932 333 T CB 0.267 69.123 68.868 -0.019 0.000 1.087 333 T HN 0.375 nan 8.240 nan 0.000 0.512 334 D N 1.150 121.537 120.400 -0.021 0.000 2.981 334 D HA -0.123 4.517 4.640 0.000 0.000 0.223 334 D C -0.680 175.606 176.300 -0.024 0.000 1.151 334 D CA 0.622 54.610 54.000 -0.021 0.000 0.827 334 D CB -0.521 40.269 40.800 -0.017 0.000 1.101 334 D HN 0.498 nan 8.370 nan 0.000 0.426 335 Q N -0.431 119.352 119.800 -0.028 0.000 2.248 335 Q HA 0.486 4.826 4.340 0.000 0.000 0.263 335 Q C 0.250 176.225 176.000 -0.041 0.000 1.007 335 Q CA -0.765 55.020 55.803 -0.031 0.000 0.877 335 Q CB 1.871 30.591 28.738 -0.030 0.000 1.315 335 Q HN 0.011 nan 8.270 nan 0.000 0.454 336 V N 2.248 122.136 119.914 -0.045 0.000 2.405 336 V HA 0.013 4.133 4.120 0.000 0.000 0.264 336 V C 1.252 177.305 176.094 -0.068 0.000 1.048 336 V CA 0.135 62.399 62.300 -0.059 0.000 0.966 336 V CB 0.695 32.485 31.823 -0.055 0.000 1.015 336 V HN 0.624 nan 8.190 nan 0.000 0.477 337 V N 4.159 124.023 119.914 -0.084 0.000 2.535 337 V HA 0.291 4.411 4.120 0.000 0.000 0.246 337 V C 0.924 176.953 176.094 -0.107 0.000 1.045 337 V CA 1.577 63.826 62.300 -0.086 0.000 1.058 337 V CB -0.211 31.562 31.823 -0.084 0.000 0.689 337 V HN 0.953 nan 8.190 nan 0.000 0.461 338 A N -0.891 121.843 122.820 -0.143 0.000 2.564 338 A HA 0.752 5.072 4.320 0.000 0.000 0.291 338 A C -1.754 175.727 177.584 -0.172 0.000 1.102 338 A CA -0.537 51.406 52.037 -0.156 0.000 0.660 338 A CB 1.122 20.009 19.000 -0.188 0.000 1.283 338 A HN 0.099 nan 8.150 nan 0.000 0.430 339 L N 0.924 122.062 121.223 -0.142 0.000 2.342 339 L HA 0.643 4.983 4.340 0.000 0.000 0.276 339 L C 0.343 177.136 176.870 -0.129 0.000 0.997 339 L CA -0.661 54.108 54.840 -0.118 0.000 0.838 339 L CB 1.677 43.706 42.059 -0.050 0.000 1.224 339 L HN 0.871 nan 8.230 nan 0.000 0.416 340 A N 2.997 125.712 122.820 -0.175 0.000 2.309 340 A HA 0.537 4.857 4.320 0.000 0.000 0.290 340 A C -0.308 177.202 177.584 -0.124 0.000 1.206 340 A CA -0.248 51.721 52.037 -0.114 0.000 0.850 340 A CB 0.147 19.112 19.000 -0.058 0.000 1.118 340 A HN 0.771 nan 8.150 nan 0.000 0.523 341 C N 2.526 121.727 119.300 -0.165 0.000 2.379 341 C HA 0.790 5.250 4.460 0.000 0.000 0.323 341 C C 0.747 175.317 174.990 -0.700 0.000 1.262 341 C CA -0.502 58.237 59.018 -0.465 0.000 1.581 341 C CB 0.580 28.036 27.740 -0.474 0.000 2.221 341 C HN 0.992 nan 8.230 nan 0.000 0.497 342 A N 2.970 125.236 122.820 -0.922 0.000 2.318 342 A HA 0.923 5.243 4.320 0.000 0.000 0.324 342 A C -1.055 175.946 177.584 -0.972 0.000 1.170 342 A CA -0.205 51.349 52.037 -0.804 0.000 0.810 342 A CB 0.359 18.846 19.000 -0.855 0.000 1.198 342 A HN 0.691 nan 8.150 nan 0.000 0.484 343 F N 1.027 121.008 119.950 0.052 0.000 2.563 343 F HA 0.451 4.978 4.527 0.000 0.000 0.316 343 F C 0.353 176.319 175.800 0.275 0.000 1.076 343 F CA -0.995 57.112 58.000 0.179 0.000 0.921 343 F CB 1.346 40.437 39.000 0.151 0.000 1.209 343 F HN 0.616 nan 8.300 nan 0.000 0.462 344 N N 1.699 120.671 118.700 0.453 0.000 2.556 344 N HA -0.244 4.496 4.740 0.000 0.000 0.288 344 N C -0.492 175.073 175.510 0.092 0.000 1.226 344 N CA 0.420 53.590 53.050 0.200 0.000 0.719 344 N CB -0.275 38.273 38.487 0.103 0.000 0.923 344 N HN 0.691 nan 8.380 nan 0.000 0.544 345 K N 1.171 121.518 120.400 -0.090 0.000 2.368 345 K HA 0.081 4.401 4.320 0.000 0.000 0.282 345 K C 1.479 177.982 176.600 -0.162 0.000 1.035 345 K CA -0.575 55.544 56.287 -0.280 0.000 0.973 345 K CB 0.543 32.577 32.500 -0.776 0.000 0.957 345 K HN 0.304 nan 8.250 nan 0.000 0.474 346 L N 5.179 126.336 121.223 -0.110 0.000 2.056 346 L HA 0.012 4.353 4.340 0.000 0.000 0.207 346 L C 1.443 178.263 176.870 -0.083 0.000 1.078 346 L CA 2.313 57.105 54.840 -0.079 0.000 0.749 346 L CB -0.884 41.141 42.059 -0.057 0.000 0.901 346 L HN 0.880 nan 8.230 nan 0.000 0.433 347 G N -0.889 107.851 108.800 -0.101 0.000 2.629 347 G HA2 0.185 4.145 3.960 0.000 0.000 0.213 347 G HA3 0.185 4.145 3.960 0.000 0.000 0.213 347 G C 0.748 175.591 174.900 -0.095 0.000 1.425 347 G CA 0.289 45.338 45.100 -0.086 0.000 0.929 347 G HN 0.658 nan 8.290 nan 0.000 0.527 348 G N -0.950 107.777 108.800 -0.122 0.000 2.529 348 G HA2 0.306 4.266 3.960 0.000 0.000 0.277 348 G HA3 0.306 4.266 3.960 0.000 0.000 0.277 348 G C 0.038 174.861 174.900 -0.130 0.000 1.383 348 G CA 0.634 45.679 45.100 -0.093 0.000 1.050 348 G HN 0.384 nan 8.290 nan 0.000 0.526 349 D N -2.759 117.605 120.400 -0.060 0.000 2.520 349 D HA 0.241 4.881 4.640 0.000 0.000 0.223 349 D C -0.584 175.517 176.300 -0.331 0.000 1.186 349 D CA -0.281 53.623 54.000 -0.160 0.000 0.821 349 D CB 0.369 41.116 40.800 -0.087 0.000 1.072 349 D HN 0.111 nan 8.370 nan 0.000 0.518 350 F N 0.150 120.021 119.950 -0.130 0.000 2.556 350 F HA 0.453 4.980 4.527 0.000 0.000 0.314 350 F C -0.506 175.214 175.800 -0.132 0.000 1.106 350 F CA -1.049 56.928 58.000 -0.039 0.000 0.911 350 F CB 1.255 40.259 39.000 0.007 0.000 1.190 350 F HN -0.284 nan 8.300 nan 0.000 0.448 351 F N 1.213 121.257 119.950 0.156 0.000 2.412 351 F HA 0.320 4.847 4.527 0.000 0.000 0.348 351 F C 1.280 177.139 175.800 0.098 0.000 1.102 351 F CA -0.571 57.482 58.000 0.089 0.000 1.196 351 F CB 0.890 39.917 39.000 0.045 0.000 1.144 351 F HN 0.574 nan 8.300 nan 0.000 0.541 352 T N -1.421 113.238 114.554 0.176 0.000 2.718 352 T HA -0.072 4.278 4.350 0.000 0.000 0.377 352 T C 0.792 175.554 174.700 0.104 0.000 1.072 352 T CA 0.433 62.593 62.100 0.100 0.000 1.065 352 T CB 0.279 69.172 68.868 0.041 0.000 1.194 352 T HN 0.662 nan 8.240 nan 0.000 0.517 353 D N -1.469 118.947 120.400 0.028 0.000 2.423 353 D HA 0.096 4.736 4.640 0.000 0.000 0.208 353 D C 1.887 178.123 176.300 -0.106 0.000 1.068 353 D CA 0.128 54.124 54.000 -0.007 0.000 0.860 353 D CB -0.020 40.749 40.800 -0.052 0.000 0.992 353 D HN 0.679 nan 8.370 nan 0.000 0.504 354 E N 0.500 120.650 120.200 -0.084 0.000 2.158 354 E HA -0.119 4.231 4.350 0.000 0.000 0.191 354 E C 1.171 177.789 176.600 0.029 0.000 0.982 354 E CA 1.269 57.614 56.400 -0.092 0.000 0.823 354 E CB -0.075 29.590 29.700 -0.058 0.000 0.766 354 E HN 0.156 nan 8.360 nan 0.000 0.468 355 D N 0.610 121.062 120.400 0.087 0.000 2.144 355 D HA -0.181 4.459 4.640 0.000 0.000 0.200 355 D C 1.635 178.030 176.300 0.157 0.000 0.978 355 D CA 1.125 55.209 54.000 0.140 0.000 0.833 355 D CB -0.260 40.679 40.800 0.232 0.000 0.961 355 D HN 0.449 nan 8.370 nan 0.000 0.470 356 E N -0.040 120.268 120.200 0.180 0.000 2.204 356 E HA -0.209 4.141 4.350 0.000 0.000 0.195 356 E C 1.498 178.257 176.600 0.265 0.000 0.990 356 E CA 0.934 57.456 56.400 0.202 0.000 0.821 356 E CB 0.131 29.963 29.700 0.220 0.000 0.750 356 E HN 0.327 nan 8.360 nan 0.000 0.477 357 H N -0.771 118.338 119.070 0.064 0.000 2.415 357 H HA -0.006 4.550 4.556 0.000 0.000 0.297 357 H C 1.964 177.346 175.328 0.091 0.000 1.048 357 H CA 1.001 57.085 56.048 0.060 0.000 1.365 357 H CB -0.267 29.510 29.762 0.026 0.000 1.421 357 H HN 0.011 nan 8.280 nan 0.000 0.533 358 V N 0.561 120.588 119.914 0.188 0.000 2.343 358 V HA -0.190 3.930 4.120 0.000 0.000 0.247 358 V C 2.111 178.370 176.094 0.275 0.000 1.051 358 V CA 1.533 63.931 62.300 0.163 0.000 1.036 358 V CB -0.451 31.416 31.823 0.073 0.000 0.654 358 V HN 0.350 nan 8.190 nan 0.000 0.451 359 I N -0.433 120.276 120.570 0.232 0.000 2.142 359 I HA -0.322 3.848 4.170 0.000 0.000 0.240 359 I C 2.590 178.903 176.117 0.327 0.000 1.078 359 I CA 2.264 63.725 61.300 0.270 0.000 1.343 359 I CB -0.491 37.647 38.000 0.231 0.000 1.046 359 I HN 0.397 nan 8.210 nan 0.000 0.405 360 Q N 0.166 120.114 119.800 0.247 0.000 2.112 360 Q HA -0.305 4.035 4.340 0.000 0.000 0.206 360 Q C 2.358 178.482 176.000 0.207 0.000 0.987 360 Q CA 1.889 57.809 55.803 0.195 0.000 0.858 360 Q CB -0.231 28.542 28.738 0.058 0.000 0.905 360 Q HN 0.535 nan 8.270 nan 0.000 0.420 361 H N -0.308 118.831 119.070 0.114 0.000 2.267 361 H HA -0.204 4.352 4.556 0.000 0.000 0.297 361 H C 2.393 177.844 175.328 0.204 0.000 1.080 361 H CA 1.700 57.825 56.048 0.129 0.000 1.278 361 H CB -0.585 29.269 29.762 0.153 0.000 1.365 361 H HN 0.561 nan 8.280 nan 0.000 0.489 362 C N 0.913 120.307 119.300 0.158 0.000 2.359 362 C HA -0.250 4.210 4.460 0.000 0.000 0.277 362 C C 2.758 177.648 174.990 -0.168 0.000 1.192 362 C CA 1.647 60.624 59.018 -0.067 0.000 1.759 362 C CB -1.982 25.672 27.740 -0.143 0.000 2.038 362 C HN 0.582 nan 8.230 nan 0.000 0.448 363 F N 0.471 120.454 119.950 0.055 0.000 2.494 363 F HA 0.016 4.543 4.527 0.000 0.000 0.298 363 F C 2.176 177.953 175.800 -0.040 0.000 1.106 363 F CA 1.661 59.666 58.000 0.009 0.000 1.452 363 F CB -1.015 37.992 39.000 0.013 0.000 1.085 363 F HN 0.559 nan 8.300 nan 0.000 0.569 364 H N -1.462 117.579 119.070 -0.049 0.000 2.389 364 H HA -0.170 4.386 4.556 0.000 0.000 0.299 364 H C 1.523 176.643 175.328 -0.347 0.000 1.081 364 H CA 2.099 57.995 56.048 -0.253 0.000 1.345 364 H CB -0.182 29.304 29.762 -0.460 0.000 1.393 364 H HN 0.255 nan 8.280 nan 0.000 0.520 365 Y N -1.651 118.552 120.300 -0.162 0.000 2.500 365 Y HA 0.146 4.696 4.550 0.000 0.000 0.284 365 Y C 2.663 178.475 175.900 -0.147 0.000 1.118 365 Y CA 0.957 58.939 58.100 -0.197 0.000 1.241 365 Y CB -0.093 38.272 38.460 -0.158 0.000 1.171 365 Y HN 0.153 nan 8.280 nan 0.000 0.540 366 T N -0.584 113.979 114.554 0.015 0.000 2.937 366 T HA -0.015 4.336 4.350 0.000 0.000 0.260 366 T C 2.265 176.998 174.700 0.056 0.000 1.051 366 T CA 1.127 63.205 62.100 -0.036 0.000 1.141 366 T CB -0.690 68.054 68.868 -0.206 0.000 0.879 366 T HN 0.520 nan 8.240 nan 0.000 0.459 367 G N 1.631 110.535 108.800 0.173 0.000 2.553 367 G HA2 -0.299 3.661 3.960 0.000 0.000 0.218 367 G HA3 -0.299 3.661 3.960 0.000 0.000 0.218 367 G C 1.697 176.651 174.900 0.090 0.000 1.195 367 G CA 1.800 47.037 45.100 0.229 0.000 0.779 367 G HN 0.447 nan 8.290 nan 0.000 0.577 368 T N 0.254 114.825 114.554 0.029 0.000 2.665 368 T HA -0.174 4.176 4.350 0.000 0.000 0.268 368 T C 2.311 177.021 174.700 0.017 0.000 1.035 368 T CA 1.352 63.456 62.100 0.007 0.000 1.151 368 T CB -0.508 68.347 68.868 -0.022 0.000 0.862 368 T HN 0.064 nan 8.240 nan 0.000 0.438 369 V N 1.288 121.212 119.914 0.017 0.000 2.407 369 V HA -0.073 4.047 4.120 0.000 0.000 0.248 369 V C 2.257 178.369 176.094 0.030 0.000 1.055 369 V CA 1.392 63.702 62.300 0.016 0.000 1.049 369 V CB -0.490 31.336 31.823 0.005 0.000 0.662 369 V HN 0.484 nan 8.190 nan 0.000 0.455 370 L N -0.930 120.321 121.223 0.047 0.000 2.093 370 L HA -0.131 4.209 4.340 0.000 0.000 0.208 370 L C 2.544 179.445 176.870 0.053 0.000 1.085 370 L CA 1.975 56.851 54.840 0.060 0.000 0.755 370 L CB -1.258 40.862 42.059 0.102 0.000 0.904 370 L HN 0.295 nan 8.230 nan 0.000 0.435 371 T N -0.719 113.861 114.554 0.044 0.000 2.788 371 T HA -0.140 4.210 4.350 0.000 0.000 0.268 371 T C 2.230 176.954 174.700 0.040 0.000 1.044 371 T CA 1.625 63.742 62.100 0.029 0.000 1.139 371 T CB -0.003 68.873 68.868 0.013 0.000 0.867 371 T HN 0.246 nan 8.240 nan 0.000 0.454 372 S N 0.873 116.600 115.700 0.045 0.000 2.345 372 S HA -0.088 4.382 4.470 0.000 0.000 0.220 372 S C 2.405 177.074 174.600 0.116 0.000 1.031 372 S CA 1.343 59.581 58.200 0.064 0.000 0.996 372 S CB -0.582 62.640 63.200 0.037 0.000 0.882 372 S HN 0.515 nan 8.310 nan 0.000 0.445 373 T N 2.492 117.106 114.554 0.101 0.000 2.833 373 T HA -0.035 4.315 4.350 0.000 0.000 0.269 373 T C 1.651 176.453 174.700 0.169 0.000 1.054 373 T CA 0.855 63.048 62.100 0.155 0.000 1.135 373 T CB -0.269 68.654 68.868 0.092 0.000 0.869 373 T HN 0.106 nan 8.240 nan 0.000 0.466 374 L N 1.246 122.526 121.223 0.095 0.000 2.095 374 L HA 0.357 4.697 4.340 0.000 0.000 0.204 374 L C 2.598 179.490 176.870 0.037 0.000 1.080 374 L CA 1.475 56.347 54.840 0.053 0.000 0.759 374 L CB -1.321 40.755 42.059 0.028 0.000 0.914 374 L HN 0.197 nan 8.230 nan 0.000 0.439 375 A N -0.801 122.052 122.820 0.056 0.000 1.933 375 A HA -0.269 4.051 4.320 0.000 0.000 0.218 375 A C 2.247 179.863 177.584 0.054 0.000 1.175 375 A CA 1.786 53.848 52.037 0.041 0.000 0.628 375 A CB -1.119 17.911 19.000 0.050 0.000 0.814 375 A HN 0.532 nan 8.150 nan 0.000 0.444 376 F N 0.921 120.869 119.950 -0.004 0.000 2.102 376 F HA -0.193 4.334 4.527 0.000 0.000 0.298 376 F C 2.296 178.095 175.800 -0.001 0.000 1.105 376 F CA 2.227 60.226 58.000 -0.002 0.000 1.239 376 F CB -0.614 38.386 39.000 0.001 0.000 0.991 376 F HN 0.333 nan 8.300 nan 0.000 0.474 377 Q N 0.133 119.678 119.800 -0.425 0.000 2.230 377 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 377 Q C 2.138 177.959 176.000 -0.299 0.000 0.963 377 Q CA 1.281 56.790 55.803 -0.491 0.000 0.866 377 Q CB -0.116 28.505 28.738 -0.194 0.000 0.931 377 Q HN 0.489 nan 8.270 nan 0.000 0.452 378 K N 0.517 120.811 120.400 -0.177 0.000 2.001 378 K HA -0.119 4.201 4.320 0.000 0.000 0.208 378 K C 1.991 178.513 176.600 -0.130 0.000 1.048 378 K CA 0.869 57.085 56.287 -0.119 0.000 0.932 378 K CB 0.082 32.541 32.500 -0.068 0.000 0.715 378 K HN 0.079 nan 8.250 nan 0.000 0.437 379 E N 1.059 121.182 120.200 -0.127 0.000 2.085 379 E HA -0.261 4.089 4.350 0.000 0.000 0.194 379 E C 2.046 178.564 176.600 -0.136 0.000 0.994 379 E CA 1.284 57.626 56.400 -0.097 0.000 0.801 379 E CB -0.126 29.546 29.700 -0.046 0.000 0.743 379 E HN 0.381 nan 8.360 nan 0.000 0.453 380 Q N 0.833 120.472 119.800 -0.269 0.000 2.050 380 Q HA -0.180 4.160 4.340 0.000 0.000 0.202 380 Q C 2.283 178.183 176.000 -0.167 0.000 0.980 380 Q CA 1.651 57.296 55.803 -0.263 0.000 0.840 380 Q CB -0.055 28.367 28.738 -0.528 0.000 0.898 380 Q HN 0.025 nan 8.270 nan 0.000 0.424 381 K N 0.611 120.908 120.400 -0.171 0.000 2.057 381 K HA -0.169 4.151 4.320 0.000 0.000 0.207 381 K C 2.082 178.637 176.600 -0.074 0.000 1.049 381 K CA 1.260 57.483 56.287 -0.107 0.000 0.931 381 K CB -0.335 32.105 32.500 -0.099 0.000 0.714 381 K HN 0.358 nan 8.250 nan 0.000 0.440 382 L N 1.306 122.485 121.223 -0.073 0.000 1.994 382 L HA -0.191 4.149 4.340 0.000 0.000 0.208 382 L C 2.964 179.811 176.870 -0.038 0.000 1.071 382 L CA 1.714 56.525 54.840 -0.049 0.000 0.745 382 L CB -0.524 41.508 42.059 -0.044 0.000 0.892 382 L HN 0.307 nan 8.230 nan 0.000 0.431 383 K N -0.276 120.099 120.400 -0.042 0.000 2.020 383 K HA -0.251 4.069 4.320 0.000 0.000 0.212 383 K C 2.253 178.841 176.600 -0.020 0.000 1.050 383 K CA 2.282 58.554 56.287 -0.025 0.000 0.929 383 K CB -0.305 32.181 32.500 -0.023 0.000 0.714 383 K HN 0.371 nan 8.250 nan 0.000 0.443 384 C N 1.475 120.758 119.300 -0.028 0.000 2.393 384 C HA -0.101 4.359 4.460 0.000 0.000 0.276 384 C C 2.418 177.399 174.990 -0.015 0.000 1.215 384 C CA 1.227 60.233 59.018 -0.020 0.000 1.743 384 C CB -0.971 26.753 27.740 -0.027 0.000 2.044 384 C HN 0.604 nan 8.230 nan 0.000 0.464 385 E N -0.578 119.610 120.200 -0.021 0.000 2.114 385 E HA -0.326 4.024 4.350 0.000 0.000 0.199 385 E C 2.188 178.782 176.600 -0.009 0.000 1.008 385 E CA 1.780 58.171 56.400 -0.016 0.000 0.810 385 E CB -0.430 29.259 29.700 -0.020 0.000 0.739 385 E HN 0.811 nan 8.360 nan 0.000 0.456 386 C N 1.153 120.449 119.300 -0.008 0.000 2.489 386 C HA -0.112 4.348 4.460 0.000 0.000 0.279 386 C C 2.650 177.643 174.990 0.004 0.000 1.266 386 C CA 0.962 59.979 59.018 -0.001 0.000 1.707 386 C CB -0.730 27.009 27.740 -0.002 0.000 2.059 386 C HN 0.396 nan 8.230 nan 0.000 0.481 387 Q N 0.643 120.445 119.800 0.004 0.000 2.181 387 Q HA -0.134 4.206 4.340 0.000 0.000 0.205 387 Q C 2.517 178.523 176.000 0.010 0.000 0.980 387 Q CA 1.798 57.606 55.803 0.009 0.000 0.862 387 Q CB -0.343 28.400 28.738 0.008 0.000 0.905 387 Q HN 0.831 nan 8.270 nan 0.000 0.429 388 A N 1.247 124.070 122.820 0.005 0.000 1.858 388 A HA -0.168 4.153 4.320 0.000 0.000 0.216 388 A C 2.032 179.620 177.584 0.007 0.000 1.190 388 A CA 0.988 53.028 52.037 0.005 0.000 0.617 388 A CB -0.787 18.213 19.000 -0.000 0.000 0.827 388 A HN 0.387 nan 8.150 nan 0.000 0.443 389 L N -1.199 120.027 121.223 0.006 0.000 2.131 389 L HA -0.152 4.188 4.340 0.000 0.000 0.210 389 L C 2.408 179.289 176.870 0.019 0.000 1.092 389 L CA 1.188 56.033 54.840 0.009 0.000 0.759 389 L CB -0.187 41.877 42.059 0.008 0.000 0.903 389 L HN 0.396 nan 8.230 nan 0.000 0.435 390 L N -0.428 120.808 121.223 0.023 0.000 2.156 390 L HA -0.200 4.140 4.340 0.000 0.000 0.208 390 L C 2.442 179.336 176.870 0.040 0.000 1.095 390 L CA 1.441 56.302 54.840 0.035 0.000 0.770 390 L CB -0.467 41.611 42.059 0.031 0.000 0.914 390 L HN 0.282 nan 8.230 nan 0.000 0.439 391 Q N -0.983 118.834 119.800 0.028 0.000 2.079 391 Q HA -0.137 4.203 4.340 0.000 0.000 0.200 391 Q C 2.171 178.185 176.000 0.023 0.000 0.974 391 Q CA 2.020 57.839 55.803 0.027 0.000 0.840 391 Q CB -0.398 28.351 28.738 0.019 0.000 0.898 391 Q HN 0.326 nan 8.270 nan 0.000 0.430 392 V N 0.722 120.643 119.914 0.012 0.000 2.287 392 V HA -0.324 3.796 4.120 0.000 0.000 0.248 392 V C 2.272 178.359 176.094 -0.012 0.000 1.053 392 V CA 2.000 64.297 62.300 -0.006 0.000 1.027 392 V CB -1.331 30.485 31.823 -0.013 0.000 0.646 392 V HN 0.532 nan 8.190 nan 0.000 0.447 393 A N -0.437 122.395 122.820 0.019 0.000 1.877 393 A HA -0.272 4.048 4.320 0.000 0.000 0.216 393 A C 2.336 179.989 177.584 0.116 0.000 1.186 393 A CA 2.218 54.288 52.037 0.055 0.000 0.620 393 A CB -0.563 18.515 19.000 0.129 0.000 0.822 393 A HN 0.524 nan 8.150 nan 0.000 0.443 394 K N -0.405 120.067 120.400 0.121 0.000 2.044 394 K HA -0.267 4.053 4.320 0.000 0.000 0.210 394 K C 1.890 178.559 176.600 0.115 0.000 1.049 394 K CA 2.011 58.382 56.287 0.140 0.000 0.927 394 K CB -0.291 32.263 32.500 0.088 0.000 0.713 394 K HN 0.468 nan 8.250 nan 0.000 0.443 395 N N 0.850 119.585 118.700 0.057 0.000 2.069 395 N HA -0.183 4.557 4.740 0.000 0.000 0.191 395 N C 1.472 176.988 175.510 0.010 0.000 1.031 395 N CA 1.070 54.147 53.050 0.045 0.000 0.852 395 N CB -0.231 38.264 38.487 0.014 0.000 1.018 395 N HN 0.169 nan 8.380 nan 0.000 0.423 396 L N -0.742 120.417 121.223 -0.107 0.000 2.549 396 L HA -0.087 4.253 4.340 0.000 0.000 0.230 396 L C 0.308 176.926 176.870 -0.419 0.000 1.162 396 L CA 1.569 56.227 54.840 -0.302 0.000 0.834 396 L CB -0.331 41.454 42.059 -0.457 0.000 0.947 396 L HN 0.154 nan 8.230 nan 0.000 0.452 397 F N -1.173 118.801 119.950 0.040 0.000 2.699 397 F HA 0.066 4.593 4.527 0.000 0.000 0.295 397 F C 2.366 178.193 175.800 0.044 0.000 1.052 397 F CA 0.827 58.847 58.000 0.034 0.000 1.239 397 F CB -0.340 38.667 39.000 0.012 0.000 1.018 397 F HN 0.028 nan 8.300 nan 0.000 0.627 398 T N -3.282 111.403 114.554 0.219 0.000 3.148 398 T HA -0.063 4.287 4.350 0.000 0.000 0.253 398 T C 1.516 176.276 174.700 0.099 0.000 1.134 398 T CA 0.965 63.144 62.100 0.132 0.000 1.051 398 T CB -0.533 68.391 68.868 0.094 0.000 0.959 398 T HN 0.288 nan 8.240 nan 0.000 0.525 399 H N 0.136 119.232 119.070 0.043 0.000 2.575 399 H HA 0.307 4.863 4.556 0.000 0.000 0.267 399 H C 1.495 176.839 175.328 0.026 0.000 0.966 399 H CA -0.093 55.965 56.048 0.017 0.000 1.165 399 H CB 0.260 30.017 29.762 -0.009 0.000 1.433 399 H HN 0.237 nan 8.280 nan 0.000 0.544 400 L N 0.579 121.892 121.223 0.151 0.000 2.044 400 L HA -0.099 4.241 4.340 0.000 0.000 0.205 400 L C 1.038 177.949 176.870 0.067 0.000 1.075 400 L CA 1.377 56.290 54.840 0.122 0.000 0.747 400 L CB -0.842 41.302 42.059 0.142 0.000 0.903 400 L HN 0.180 nan 8.230 nan 0.000 0.435 401 D N 0.164 120.590 120.400 0.045 0.000 2.370 401 D HA -0.007 4.633 4.640 0.000 0.000 0.230 401 D C 0.272 176.560 176.300 -0.020 0.000 1.143 401 D CA 0.088 54.102 54.000 0.023 0.000 0.834 401 D CB 0.234 41.051 40.800 0.029 0.000 0.944 401 D HN 0.215 nan 8.370 nan 0.000 0.504 402 D N 0.669 121.026 120.400 -0.072 0.000 2.383 402 D HA -0.013 4.627 4.640 0.000 0.000 0.252 402 D C 1.562 177.811 176.300 -0.085 0.000 1.166 402 D CA -0.220 53.694 54.000 -0.145 0.000 0.879 402 D CB 2.007 42.588 40.800 -0.364 0.000 1.164 402 D HN -0.152 nan 8.370 nan 0.000 0.462 403 V N 3.212 123.087 119.914 -0.066 0.000 2.594 403 V HA -0.208 3.912 4.120 0.000 0.000 0.253 403 V C 2.146 178.218 176.094 -0.037 0.000 1.069 403 V CA 1.426 63.703 62.300 -0.038 0.000 1.082 403 V CB -0.338 31.467 31.823 -0.030 0.000 0.680 403 V HN 0.504 nan 8.190 nan 0.000 0.469 404 S N -0.316 115.347 115.700 -0.062 0.000 2.603 404 S HA -0.033 4.437 4.470 0.000 0.000 0.229 404 S C 1.717 176.306 174.600 -0.019 0.000 0.972 404 S CA 0.732 58.903 58.200 -0.048 0.000 0.935 404 S CB 0.138 63.293 63.200 -0.075 0.000 0.769 404 S HN 0.458 nan 8.310 nan 0.000 0.536 405 V N 1.915 121.821 119.914 -0.013 0.000 2.575 405 V HA 0.012 4.132 4.120 0.000 0.000 0.242 405 V C 2.118 178.232 176.094 0.033 0.000 1.045 405 V CA 1.097 63.414 62.300 0.027 0.000 1.065 405 V CB -0.600 31.250 31.823 0.046 0.000 0.717 405 V HN 0.582 nan 8.190 nan 0.000 0.467 406 L N -1.507 119.730 121.223 0.024 0.000 2.127 406 L HA 0.050 4.390 4.340 0.000 0.000 0.203 406 L C 2.426 179.317 176.870 0.034 0.000 1.080 406 L CA 1.176 56.035 54.840 0.031 0.000 0.768 406 L CB -0.805 41.264 42.059 0.015 0.000 0.924 406 L HN 0.211 nan 8.230 nan 0.000 0.444 407 L N 0.599 121.835 121.223 0.020 0.000 2.103 407 L HA -0.270 4.070 4.340 0.000 0.000 0.215 407 L C 2.935 179.831 176.870 0.043 0.000 1.080 407 L CA 2.042 56.901 54.840 0.032 0.000 0.764 407 L CB -0.924 41.144 42.059 0.015 0.000 0.890 407 L HN 0.587 nan 8.230 nan 0.000 0.435 408 Q N 0.131 119.948 119.800 0.030 0.000 1.990 408 Q HA -0.245 4.095 4.340 0.000 0.000 0.200 408 Q C 2.003 178.024 176.000 0.035 0.000 0.980 408 Q CA 2.231 58.050 55.803 0.026 0.000 0.832 408 Q CB -0.252 28.500 28.738 0.025 0.000 0.897 408 Q HN 0.830 nan 8.270 nan 0.000 0.427 409 E N -0.328 119.901 120.200 0.048 0.000 2.204 409 E HA -0.148 4.202 4.350 0.000 0.000 0.195 409 E C 2.182 178.834 176.600 0.086 0.000 0.990 409 E CA 0.962 57.398 56.400 0.059 0.000 0.821 409 E CB -0.409 29.331 29.700 0.067 0.000 0.750 409 E HN 0.403 nan 8.360 nan 0.000 0.477 410 I N 1.202 121.842 120.570 0.117 0.000 2.110 410 I HA -0.218 3.952 4.170 0.000 0.000 0.236 410 I C 2.687 178.842 176.117 0.063 0.000 1.068 410 I CA 1.068 62.494 61.300 0.209 0.000 1.333 410 I CB -0.172 37.984 38.000 0.261 0.000 1.054 410 I HN 0.129 nan 8.210 nan 0.000 0.402 411 I N 0.344 120.934 120.570 0.034 0.000 2.850 411 I HA -0.268 3.902 4.170 0.000 0.000 0.266 411 I C 2.108 178.156 176.117 -0.116 0.000 1.257 411 I CA 1.239 62.502 61.300 -0.062 0.000 1.465 411 I CB -0.038 37.969 38.000 0.013 0.000 1.091 411 I HN 0.252 nan 8.210 nan 0.000 0.467 412 T N -0.084 114.436 114.554 -0.057 0.000 2.985 412 T HA -0.142 4.208 4.350 0.000 0.000 0.266 412 T C 1.674 176.337 174.700 -0.061 0.000 1.076 412 T CA 1.125 63.198 62.100 -0.045 0.000 1.135 412 T CB 0.006 68.871 68.868 -0.005 0.000 0.890 412 T HN 0.492 nan 8.240 nan 0.000 0.480 413 E N 0.995 121.151 120.200 -0.073 0.000 2.046 413 E HA -0.060 4.290 4.350 0.000 0.000 0.190 413 E C 2.444 178.918 176.600 -0.210 0.000 0.982 413 E CA 0.898 57.271 56.400 -0.044 0.000 0.800 413 E CB -0.174 29.594 29.700 0.113 0.000 0.756 413 E HN 0.417 nan 8.360 nan 0.000 0.449 414 A N 2.117 124.540 122.820 -0.663 0.000 1.917 414 A HA -0.238 4.082 4.320 0.000 0.000 0.219 414 A C 2.256 179.661 177.584 -0.300 0.000 1.182 414 A CA 1.655 53.181 52.037 -0.852 0.000 0.633 414 A CB -0.723 17.599 19.000 -1.129 0.000 0.819 414 A HN 0.181 nan 8.150 nan 0.000 0.448 415 R N -0.068 120.316 120.500 -0.193 0.000 2.105 415 R HA -0.166 4.174 4.340 0.000 0.000 0.239 415 R C 1.599 177.896 176.300 -0.005 0.000 1.135 415 R CA 1.910 57.970 56.100 -0.066 0.000 0.967 415 R CB -0.553 29.720 30.300 -0.046 0.000 0.861 415 R HN 0.594 nan 8.270 nan 0.000 0.442 416 N N 0.714 119.405 118.700 -0.014 0.000 2.109 416 N HA -0.101 4.639 4.740 0.000 0.000 0.188 416 N C 2.030 177.579 175.510 0.066 0.000 1.034 416 N CA 1.056 54.125 53.050 0.032 0.000 0.846 416 N CB -0.407 38.099 38.487 0.032 0.000 1.010 416 N HN 0.199 nan 8.380 nan 0.000 0.425 417 L N 1.004 122.264 121.223 0.061 0.000 2.079 417 L HA -0.135 4.205 4.340 0.000 0.000 0.210 417 L C 2.287 179.243 176.870 0.143 0.000 1.081 417 L CA 1.348 56.261 54.840 0.122 0.000 0.752 417 L CB -0.453 41.691 42.059 0.141 0.000 0.896 417 L HN 0.252 nan 8.230 nan 0.000 0.433 418 S N -1.427 114.321 115.700 0.080 0.000 2.528 418 S HA -0.096 4.374 4.470 0.000 0.000 0.219 418 S C 0.935 175.703 174.600 0.280 0.000 0.985 418 S CA 0.213 58.497 58.200 0.141 0.000 0.914 418 S CB -0.417 62.788 63.200 0.009 0.000 0.776 418 S HN 0.590 nan 8.310 nan 0.000 0.526 419 N N 0.529 119.348 118.700 0.198 0.000 2.780 419 N HA -0.155 4.585 4.740 0.000 0.000 0.247 419 N C -0.177 175.465 175.510 0.220 0.000 1.076 419 N CA 0.103 53.258 53.050 0.175 0.000 0.688 419 N CB -1.375 37.200 38.487 0.148 0.000 0.957 419 N HN 0.714 nan 8.380 nan 0.000 0.551 420 A N 0.241 123.215 122.820 0.256 0.000 2.282 420 A HA 0.403 4.723 4.320 0.000 0.000 0.319 420 A C 0.983 178.662 177.584 0.158 0.000 1.121 420 A CA -0.411 51.812 52.037 0.310 0.000 0.836 420 A CB 0.758 19.975 19.000 0.361 0.000 1.146 420 A HN 0.488 nan 8.150 nan 0.000 0.494 421 E N -0.195 120.097 120.200 0.153 0.000 2.076 421 E HA 0.022 4.372 4.350 0.000 0.000 0.190 421 E C 0.525 177.154 176.600 0.048 0.000 0.979 421 E CA 1.298 57.760 56.400 0.103 0.000 0.807 421 E CB -0.131 29.663 29.700 0.156 0.000 0.761 421 E HN 0.724 nan 8.360 nan 0.000 0.454 422 I N -2.665 117.930 120.570 0.042 0.000 3.191 422 I HA 0.577 4.747 4.170 0.000 0.000 0.313 422 I C -0.984 175.104 176.117 -0.047 0.000 1.193 422 I CA -1.397 59.864 61.300 -0.065 0.000 0.968 422 I CB 2.302 40.162 38.000 -0.233 0.000 1.262 422 I HN -0.032 nan 8.210 nan 0.000 0.456 423 C N 0.969 120.209 119.300 -0.100 0.000 2.985 423 C HA 0.943 5.403 4.460 0.000 0.000 0.314 423 C C -0.323 174.605 174.990 -0.103 0.000 1.215 423 C CA -0.304 58.664 59.018 -0.083 0.000 1.414 423 C CB 0.696 28.395 27.740 -0.068 0.000 1.842 423 C HN 1.163 nan 8.230 nan 0.000 0.477 424 S N 0.813 116.482 115.700 -0.052 0.000 2.541 424 S HA 0.855 5.325 4.470 0.000 0.000 0.271 424 S C -1.333 173.312 174.600 0.075 0.000 1.133 424 S CA -0.564 57.641 58.200 0.008 0.000 0.876 424 S CB 1.272 64.525 63.200 0.089 0.000 1.105 424 S HN 1.485 nan 8.310 nan 0.000 0.470 425 V N 2.062 121.998 119.914 0.038 0.000 2.555 425 V HA 0.660 4.780 4.120 0.000 0.000 0.302 425 V C -1.448 174.667 176.094 0.035 0.000 1.038 425 V CA -0.596 61.737 62.300 0.055 0.000 0.887 425 V CB 1.177 32.996 31.823 -0.007 0.000 0.991 425 V HN 0.858 nan 8.190 nan 0.000 0.434 426 F N 4.190 124.116 119.950 -0.040 0.000 2.445 426 F HA 0.637 5.164 4.527 0.000 0.000 0.348 426 F C -0.386 175.395 175.800 -0.031 0.000 1.125 426 F CA -0.717 57.272 58.000 -0.019 0.000 0.983 426 F CB 1.617 40.611 39.000 -0.010 0.000 1.198 426 F HN 0.208 nan 8.300 nan 0.000 0.436 427 L N 4.464 125.732 121.223 0.075 0.000 2.292 427 L HA 0.353 4.693 4.340 0.000 0.000 0.284 427 L C -0.252 176.651 176.870 0.054 0.000 1.065 427 L CA -0.453 54.413 54.840 0.043 0.000 0.806 427 L CB 0.594 42.651 42.059 -0.004 0.000 1.175 427 L HN 0.394 nan 8.230 nan 0.000 0.431 428 L N 2.930 124.180 121.223 0.045 0.000 2.455 428 L HA 0.122 4.463 4.340 0.000 0.000 0.272 428 L C 0.272 177.151 176.870 0.016 0.000 1.174 428 L CA 0.578 55.439 54.840 0.035 0.000 0.869 428 L CB 0.310 42.381 42.059 0.021 0.000 1.130 428 L HN 0.682 nan 8.230 nan 0.000 0.474 429 D N 2.742 123.149 120.400 0.012 0.000 2.891 429 D HA 0.203 4.843 4.640 0.000 0.000 0.312 429 D C -0.650 175.648 176.300 -0.003 0.000 1.354 429 D CA -0.206 53.794 54.000 -0.001 0.000 0.838 429 D CB -0.023 40.773 40.800 -0.007 0.000 1.117 429 D HN 0.487 nan 8.370 nan 0.000 0.473 430 Q N 1.308 121.106 119.800 -0.003 0.000 2.401 430 Q HA -0.261 4.079 4.340 0.000 0.000 0.344 430 Q C -0.272 175.724 176.000 -0.007 0.000 1.395 430 Q CA 0.944 56.744 55.803 -0.005 0.000 0.889 430 Q CB -2.004 26.730 28.738 -0.007 0.000 1.081 430 Q HN 0.540 nan 8.270 nan 0.000 0.325 431 N N 1.249 119.944 118.700 -0.009 0.000 2.740 431 N HA -0.240 4.500 4.740 0.000 0.000 0.248 431 N C -1.301 174.201 175.510 -0.014 0.000 1.062 431 N CA 1.854 54.896 53.050 -0.013 0.000 0.704 431 N CB -0.426 38.052 38.487 -0.014 0.000 0.968 431 N HN 0.748 nan 8.380 nan 0.000 0.547 432 E N 0.186 120.383 120.200 -0.005 0.000 2.716 432 E HA 0.104 4.454 4.350 0.000 0.000 0.379 432 E C -1.022 175.595 176.600 0.029 0.000 0.969 432 E CA -0.433 55.967 56.400 0.001 0.000 0.735 432 E CB 0.002 29.699 29.700 -0.006 0.000 1.498 432 E HN 0.291 nan 8.360 nan 0.000 0.395 433 L N 3.354 124.614 121.223 0.062 0.000 2.462 433 L HA 0.220 4.560 4.340 0.000 0.000 0.272 433 L C -0.127 176.864 176.870 0.202 0.000 1.166 433 L CA -0.059 54.876 54.840 0.158 0.000 0.880 433 L CB 0.752 42.932 42.059 0.202 0.000 1.142 433 L HN 0.263 nan 8.230 nan 0.000 0.473 434 V N 3.503 123.483 119.914 0.109 0.000 2.417 434 V HA 0.396 4.516 4.120 0.000 0.000 0.291 434 V C 0.496 176.432 176.094 -0.263 0.000 1.024 434 V CA -0.766 61.505 62.300 -0.048 0.000 0.861 434 V CB 1.628 33.407 31.823 -0.073 0.000 0.985 434 V HN 0.846 nan 8.190 nan 0.000 0.436 435 A N 4.801 127.285 122.820 -0.560 0.000 2.666 435 A HA 0.289 4.609 4.320 0.000 0.000 0.301 435 A C 1.326 178.643 177.584 -0.445 0.000 1.470 435 A CA -0.135 51.352 52.037 -0.915 0.000 1.159 435 A CB -0.169 18.244 19.000 -0.980 0.000 1.116 435 A HN 0.740 nan 8.150 nan 0.000 0.548 436 K N 1.204 121.419 120.400 -0.309 0.000 2.076 436 K HA 0.049 4.369 4.320 0.000 0.000 0.204 436 K C 0.377 176.901 176.600 -0.127 0.000 1.051 436 K CA 1.079 57.258 56.287 -0.180 0.000 0.949 436 K CB 0.022 32.450 32.500 -0.120 0.000 0.726 436 K HN 0.495 nan 8.250 nan 0.000 0.443 437 V N 1.178 121.027 119.914 -0.108 0.000 2.513 437 V HA 0.414 4.534 4.120 0.000 0.000 0.299 437 V C -0.952 175.166 176.094 0.041 0.000 1.035 437 V CA -0.856 61.427 62.300 -0.028 0.000 0.889 437 V CB 1.578 33.388 31.823 -0.022 0.000 0.988 437 V HN 0.039 nan 8.190 nan 0.000 0.440 438 F N 2.748 122.619 119.950 -0.132 0.000 2.605 438 F HA 0.455 4.982 4.527 0.000 0.000 0.320 438 F C 0.078 175.832 175.800 -0.077 0.000 1.159 438 F CA -0.563 57.367 58.000 -0.117 0.000 0.999 438 F CB 1.764 40.678 39.000 -0.145 0.000 1.258 438 F HN 0.673 nan 8.300 nan 0.000 0.464 439 D N 3.966 124.116 120.400 -0.418 0.000 2.945 439 D HA -0.178 4.462 4.640 0.000 0.000 0.225 439 D C 1.195 177.416 176.300 -0.133 0.000 1.158 439 D CA 1.947 55.764 54.000 -0.305 0.000 0.805 439 D CB -1.161 39.507 40.800 -0.220 0.000 1.098 439 D HN 1.342 nan 8.370 nan 0.000 0.426 440 G N -1.597 107.144 108.800 -0.098 0.000 2.225 440 G HA2 -0.149 3.811 3.960 0.000 0.000 0.254 440 G HA3 -0.149 3.811 3.960 0.000 0.000 0.254 440 G C 0.577 175.470 174.900 -0.012 0.000 0.988 440 G CA 0.548 45.619 45.100 -0.048 0.000 0.625 440 G HN 1.009 nan 8.290 nan 0.000 0.527 441 G N -0.861 107.945 108.800 0.009 0.000 2.473 441 G HA2 0.668 4.628 3.960 0.000 0.000 0.321 441 G HA3 0.668 4.628 3.960 0.000 0.000 0.321 441 G C -0.204 174.721 174.900 0.041 0.000 1.200 441 G CA -0.025 45.094 45.100 0.031 0.000 0.963 441 G HN 0.929 nan 8.290 nan 0.000 0.483 442 V N 2.362 122.302 119.914 0.042 0.000 2.446 442 V HA -0.001 4.119 4.120 0.000 0.000 0.276 442 V C 1.838 177.947 176.094 0.026 0.000 1.030 442 V CA -0.313 62.010 62.300 0.038 0.000 1.033 442 V CB 0.639 32.511 31.823 0.081 0.000 0.993 442 V HN 0.595 nan 8.190 nan 0.000 0.477 443 V N 3.573 123.470 119.914 -0.029 0.000 2.233 443 V HA -0.333 3.787 4.120 0.000 0.000 0.256 443 V C 1.495 177.514 176.094 -0.125 0.000 1.069 443 V CA 2.606 64.830 62.300 -0.128 0.000 1.054 443 V CB -0.854 30.808 31.823 -0.268 0.000 0.664 443 V HN 1.240 nan 8.190 nan 0.000 0.453 444 D N 0.031 120.386 120.400 -0.075 0.000 2.760 444 D HA -0.110 4.530 4.640 0.000 0.000 0.244 444 D C -0.557 175.707 176.300 -0.059 0.000 1.096 444 D CA 1.038 55.045 54.000 0.011 0.000 0.716 444 D CB -0.898 39.935 40.800 0.055 0.000 1.075 444 D HN 0.728 nan 8.370 nan 0.000 0.434 445 D N -0.537 119.759 120.400 -0.174 0.000 2.385 445 D HA -0.058 4.582 4.640 0.000 0.000 0.153 445 D C -0.028 176.096 176.300 -0.294 0.000 0.830 445 D CA -0.264 53.631 54.000 -0.175 0.000 1.097 445 D CB 0.023 40.800 40.800 -0.039 0.000 4.800 445 D HN 0.219 nan 8.370 nan 0.000 0.527 446 E N 1.523 121.631 120.200 -0.153 0.000 2.502 446 E HA -0.031 4.319 4.350 0.000 0.000 0.194 446 E C 1.247 177.781 176.600 -0.110 0.000 1.062 446 E CA 0.525 56.837 56.400 -0.146 0.000 0.867 446 E CB 0.404 30.053 29.700 -0.085 0.000 0.888 446 E HN 0.288 nan 8.360 nan 0.000 0.510 447 S N 0.389 116.055 115.700 -0.057 0.000 2.343 447 S HA -0.185 4.285 4.470 0.000 0.000 0.212 447 S C 1.091 175.736 174.600 0.076 0.000 1.033 447 S CA 1.196 59.430 58.200 0.057 0.000 1.004 447 S CB -0.284 63.027 63.200 0.185 0.000 0.977 447 S HN 0.533 nan 8.310 nan 0.000 0.427 448 Y N 2.089 122.357 120.300 -0.054 0.000 2.976 448 Y HA 0.592 5.142 4.550 0.000 0.000 0.389 448 Y C 0.419 176.246 175.900 -0.121 0.000 1.072 448 Y CA -1.172 56.885 58.100 -0.072 0.000 1.809 448 Y CB -1.437 36.989 38.460 -0.057 0.000 1.736 448 Y HN 0.287 nan 8.280 nan 0.000 0.471 449 E N 1.231 121.287 120.200 -0.241 0.000 2.973 449 E HA 0.196 4.546 4.350 0.000 0.000 0.279 449 E C -0.611 175.811 176.600 -0.297 0.000 1.473 449 E CA -0.142 56.077 56.400 -0.302 0.000 1.251 449 E CB 0.425 30.005 29.700 -0.201 0.000 1.063 449 E HN 0.342 nan 8.360 nan 0.000 0.685 450 I N 2.342 122.729 120.570 -0.305 0.000 2.598 450 I HA 0.126 4.296 4.170 0.000 0.000 0.277 450 I C -0.907 175.122 176.117 -0.146 0.000 1.179 450 I CA -0.485 60.642 61.300 -0.288 0.000 1.081 450 I CB 0.796 38.430 38.000 -0.610 0.000 1.272 450 I HN 0.507 nan 8.210 nan 0.000 0.471 451 R N 6.553 127.025 120.500 -0.046 0.000 2.832 451 R HA 0.870 5.210 4.340 0.000 0.000 0.271 451 R C -1.329 175.000 176.300 0.047 0.000 0.996 451 R CA -0.814 55.293 56.100 0.012 0.000 0.977 451 R CB 2.760 33.047 30.300 -0.021 0.000 1.168 451 R HN 0.465 nan 8.270 nan 0.000 0.482 452 I N 0.887 121.486 120.570 0.049 0.000 2.908 452 I HA 0.303 4.473 4.170 0.000 0.000 0.300 452 I C -2.572 173.512 176.117 -0.055 0.000 1.385 452 I CA -2.483 58.798 61.300 -0.031 0.000 1.004 452 I CB 3.673 41.645 38.000 -0.047 0.000 1.309 452 I HN 0.531 nan 8.210 nan 0.000 0.449 453 P HA 0.015 nan 4.420 nan 0.000 0.263 453 P C -0.025 177.231 177.300 -0.073 0.000 1.195 453 P CA 0.000 63.050 63.100 -0.084 0.000 0.762 453 P CB 0.913 32.550 31.700 -0.105 0.000 0.799 454 A N 3.317 126.112 122.820 -0.042 0.000 2.276 454 A HA -0.114 4.206 4.320 0.000 0.000 0.205 454 A C 1.210 178.770 177.584 -0.041 0.000 1.234 454 A CA 1.133 53.150 52.037 -0.034 0.000 0.797 454 A CB -0.908 18.081 19.000 -0.018 0.000 0.769 454 A HN 0.668 nan 8.150 nan 0.000 0.491 455 D N -2.105 118.267 120.400 -0.046 0.000 2.520 455 D HA 0.027 4.667 4.640 0.000 0.000 0.223 455 D C 0.588 176.876 176.300 -0.020 0.000 1.186 455 D CA -0.157 53.825 54.000 -0.030 0.000 0.821 455 D CB -0.416 40.370 40.800 -0.023 0.000 1.072 455 D HN 0.536 nan 8.370 nan 0.000 0.518 456 Q N 1.024 120.786 119.800 -0.063 0.000 2.221 456 Q HA 0.441 4.781 4.340 0.000 0.000 0.242 456 Q C 0.666 176.634 176.000 -0.053 0.000 0.940 456 Q CA 0.394 56.151 55.803 -0.077 0.000 0.896 456 Q CB 1.500 30.119 28.738 -0.197 0.000 1.226 456 Q HN 0.164 nan 8.270 nan 0.000 0.463 457 G N 1.307 110.113 108.800 0.010 0.000 2.682 457 G HA2 -0.307 3.653 3.960 0.000 0.000 0.256 457 G HA3 -0.307 3.653 3.960 0.000 0.000 0.256 457 G C 0.461 175.417 174.900 0.094 0.000 1.333 457 G CA 0.141 45.289 45.100 0.080 0.000 0.904 457 G HN 0.772 nan 8.290 nan 0.000 0.569 458 I N 0.709 121.341 120.570 0.104 0.000 2.353 458 I HA -0.012 4.158 4.170 0.000 0.000 0.248 458 I C 3.212 179.340 176.117 0.018 0.000 1.119 458 I CA 1.820 63.160 61.300 0.067 0.000 1.417 458 I CB -0.745 37.279 38.000 0.040 0.000 1.078 458 I HN 0.722 nan 8.210 nan 0.000 0.421 459 A N 1.313 124.086 122.820 -0.079 0.000 1.865 459 A HA -0.178 4.142 4.320 0.000 0.000 0.217 459 A C 2.466 179.983 177.584 -0.113 0.000 1.191 459 A CA 2.205 54.122 52.037 -0.199 0.000 0.623 459 A CB -1.601 17.114 19.000 -0.475 0.000 0.826 459 A HN 0.449 nan 8.150 nan 0.000 0.444 460 G N -1.916 106.835 108.800 -0.082 0.000 2.432 460 G HA2 -0.259 3.701 3.960 0.000 0.000 0.219 460 G HA3 -0.259 3.701 3.960 0.000 0.000 0.219 460 G C 1.473 176.374 174.900 0.002 0.000 1.135 460 G CA 1.391 46.465 45.100 -0.043 0.000 0.767 460 G HN 0.766 nan 8.290 nan 0.000 0.550 461 H N -0.370 118.681 119.070 -0.032 0.000 2.457 461 H HA 0.063 4.619 4.556 0.000 0.000 0.294 461 H C 2.421 177.742 175.328 -0.010 0.000 1.064 461 H CA 1.295 57.339 56.048 -0.007 0.000 1.330 461 H CB 0.207 29.980 29.762 0.019 0.000 1.395 461 H HN 0.161 nan 8.280 nan 0.000 0.541 462 V N -0.032 119.898 119.914 0.026 0.000 2.535 462 V HA -0.075 4.045 4.120 0.000 0.000 0.246 462 V C 2.568 178.635 176.094 -0.045 0.000 1.045 462 V CA 1.222 63.517 62.300 -0.008 0.000 1.058 462 V CB -0.827 31.000 31.823 0.006 0.000 0.689 462 V HN 0.615 nan 8.190 nan 0.000 0.461 463 A N -0.205 122.587 122.820 -0.047 0.000 2.125 463 A HA -0.173 4.147 4.320 0.000 0.000 0.219 463 A C 2.279 179.830 177.584 -0.056 0.000 1.156 463 A CA 2.290 54.302 52.037 -0.041 0.000 0.671 463 A CB -0.568 18.411 19.000 -0.036 0.000 0.794 463 A HN 0.520 nan 8.150 nan 0.000 0.459 464 T N -1.377 113.118 114.554 -0.099 0.000 3.039 464 T HA -0.002 4.348 4.350 0.000 0.000 0.250 464 T C 1.972 176.589 174.700 -0.139 0.000 1.052 464 T CA 1.496 63.525 62.100 -0.120 0.000 1.125 464 T CB 0.001 68.779 68.868 -0.150 0.000 0.908 464 T HN 0.738 nan 8.240 nan 0.000 0.473 465 T N -1.097 113.349 114.554 -0.180 0.000 3.022 465 T HA 0.374 4.724 4.350 0.000 0.000 0.250 465 T C 1.890 176.555 174.700 -0.059 0.000 1.060 465 T CA 0.809 62.828 62.100 -0.135 0.000 1.013 465 T CB -0.119 68.642 68.868 -0.178 0.000 0.982 465 T HN 0.419 nan 8.240 nan 0.000 0.508 466 G N 1.277 110.052 108.800 -0.042 0.000 2.187 466 G HA2 -0.251 3.709 3.960 0.000 0.000 0.261 466 G HA3 -0.251 3.709 3.960 0.000 0.000 0.261 466 G C -0.205 174.706 174.900 0.018 0.000 1.000 466 G CA 0.398 45.496 45.100 -0.003 0.000 0.718 466 G HN 0.694 nan 8.290 nan 0.000 0.519 467 Q N -0.789 119.021 119.800 0.017 0.000 2.330 467 Q HA 0.541 4.881 4.340 0.000 0.000 0.269 467 Q C 0.778 176.816 176.000 0.064 0.000 1.022 467 Q CA -1.039 54.788 55.803 0.040 0.000 0.796 467 Q CB 1.759 30.517 28.738 0.033 0.000 1.271 467 Q HN 0.399 nan 8.270 nan 0.000 0.450 468 I N 2.498 123.114 120.570 0.077 0.000 3.087 468 I HA -0.233 3.937 4.170 0.000 0.000 0.318 468 I C -0.429 175.729 176.117 0.068 0.000 1.209 468 I CA 0.786 62.141 61.300 0.091 0.000 1.460 468 I CB 0.136 38.186 38.000 0.083 0.000 1.306 468 I HN 0.363 nan 8.210 nan 0.000 0.560 469 L N 7.433 128.689 121.223 0.056 0.000 2.409 469 L HA 0.430 4.770 4.340 0.000 0.000 0.272 469 L C -0.663 176.207 176.870 -0.001 0.000 0.980 469 L CA -0.345 54.511 54.840 0.027 0.000 0.826 469 L CB 1.540 43.617 42.059 0.030 0.000 1.268 469 L HN 0.485 nan 8.230 nan 0.000 0.407 470 N N 5.366 124.061 118.700 -0.008 0.000 2.626 470 N HA 0.430 5.170 4.740 0.000 0.000 0.242 470 N C -1.396 174.099 175.510 -0.025 0.000 1.005 470 N CA -0.217 52.840 53.050 0.011 0.000 0.905 470 N CB 0.538 39.048 38.487 0.039 0.000 1.128 470 N HN 0.553 nan 8.380 nan 0.000 0.512 471 I N 5.012 125.558 120.570 -0.040 0.000 2.312 471 I HA 0.304 4.474 4.170 0.000 0.000 0.290 471 I C -1.464 174.652 176.117 -0.002 0.000 1.008 471 I CA -2.154 59.085 61.300 -0.101 0.000 1.226 471 I CB 1.989 39.846 38.000 -0.238 0.000 1.371 471 I HN 0.373 nan 8.210 nan 0.000 0.468 472 P HA -0.059 nan 4.420 nan 0.000 0.222 472 P C -0.055 177.319 177.300 0.123 0.000 1.153 472 P CA 1.106 64.232 63.100 0.043 0.000 0.798 472 P CB 0.296 31.803 31.700 -0.322 0.000 0.796 473 D N -1.436 118.983 120.400 0.032 0.000 2.336 473 D HA 0.302 4.943 4.640 0.000 0.000 0.248 473 D C 0.739 177.005 176.300 -0.057 0.000 1.326 473 D CA -0.400 53.618 54.000 0.029 0.000 0.973 473 D CB 1.468 42.316 40.800 0.080 0.000 1.255 473 D HN -0.176 nan 8.370 nan 0.000 0.558 474 A N 3.592 126.271 122.820 -0.234 0.000 1.859 474 A HA -0.271 4.049 4.320 0.000 0.000 0.217 474 A C 1.864 179.183 177.584 -0.441 0.000 1.198 474 A CA 1.409 53.070 52.037 -0.627 0.000 0.629 474 A CB -0.954 17.252 19.000 -1.323 0.000 0.830 474 A HN 0.710 nan 8.150 nan 0.000 0.446 475 Y N 0.709 120.779 120.300 -0.384 0.000 2.102 475 Y HA -0.229 4.321 4.550 0.000 0.000 0.280 475 Y C 2.384 178.352 175.900 0.114 0.000 1.178 475 Y CA 1.508 59.630 58.100 0.037 0.000 1.146 475 Y CB -0.640 37.833 38.460 0.021 0.000 0.968 475 Y HN 0.289 nan 8.280 nan 0.000 0.504 476 A N -1.368 121.451 122.820 -0.001 0.000 2.261 476 A HA 0.018 4.338 4.320 0.000 0.000 0.208 476 A C -0.028 177.541 177.584 -0.024 0.000 1.223 476 A CA 0.246 52.233 52.037 -0.085 0.000 0.833 476 A CB -1.243 17.758 19.000 0.002 0.000 0.830 476 A HN 0.611 nan 8.150 nan 0.000 0.483 477 H N -0.777 118.271 119.070 -0.037 0.000 2.459 477 H HA 0.425 4.981 4.556 0.000 0.000 0.332 477 H C -1.872 173.468 175.328 0.021 0.000 1.094 477 H CA -1.717 54.325 56.048 -0.010 0.000 1.224 477 H CB 1.485 31.250 29.762 0.006 0.000 1.449 477 H HN -0.033 nan 8.280 nan 0.000 0.484 478 P HA -0.192 nan 4.420 nan 0.000 0.217 478 P C 0.890 178.185 177.300 -0.009 0.000 1.151 478 P CA 1.373 64.354 63.100 -0.198 0.000 0.849 478 P CB 0.279 31.801 31.700 -0.296 0.000 0.787 479 L N -3.580 117.739 121.223 0.160 0.000 2.509 479 L HA 0.114 4.454 4.340 0.000 0.000 0.222 479 L C 1.029 178.071 176.870 0.287 0.000 1.123 479 L CA -0.507 54.468 54.840 0.225 0.000 0.856 479 L CB -0.501 41.663 42.059 0.176 0.000 0.985 479 L HN -0.046 nan 8.230 nan 0.000 0.456 480 F N 1.014 121.079 119.950 0.192 0.000 2.578 480 F HA -0.005 4.522 4.527 0.000 0.000 0.376 480 F C -0.058 175.841 175.800 0.166 0.000 1.085 480 F CA -0.771 57.317 58.000 0.147 0.000 1.260 480 F CB 0.100 39.178 39.000 0.131 0.000 1.095 480 F HN -0.108 nan 8.300 nan 0.000 0.573 481 Y N 8.133 128.041 120.300 -0.653 0.000 2.491 481 Y HA 0.324 4.874 4.550 0.000 0.000 0.334 481 Y C 1.139 176.430 175.900 -1.014 0.000 0.969 481 Y CA -1.123 56.610 58.100 -0.613 0.000 1.241 481 Y CB 0.444 38.751 38.460 -0.255 0.000 1.105 481 Y HN 0.694 nan 8.280 nan 0.000 0.503 482 R N 2.680 122.386 120.500 -1.323 0.000 2.235 482 R HA -0.010 4.330 4.340 0.000 0.000 0.213 482 R C 1.756 177.603 176.300 -0.756 0.000 1.059 482 R CA 0.904 56.461 56.100 -0.905 0.000 0.997 482 R CB -0.763 29.324 30.300 -0.355 0.000 0.884 482 R HN 0.868 nan 8.270 nan 0.000 0.462 483 G N 2.241 110.155 108.800 -1.476 0.000 2.599 483 G HA2 -0.332 3.628 3.960 0.000 0.000 0.219 483 G HA3 -0.332 3.628 3.960 0.000 0.000 0.219 483 G C 1.525 176.279 174.900 -0.243 0.000 1.193 483 G CA 1.840 46.374 45.100 -0.944 0.000 0.778 483 G HN 0.195 nan 8.290 nan 0.000 0.589 484 V N 1.202 121.098 119.914 -0.029 0.000 2.380 484 V HA -0.213 3.907 4.120 0.000 0.000 0.251 484 V C 2.541 178.757 176.094 0.205 0.000 1.063 484 V CA 2.269 64.705 62.300 0.227 0.000 1.055 484 V CB -0.490 31.568 31.823 0.391 0.000 0.657 484 V HN 0.313 nan 8.190 nan 0.000 0.455 485 D N 0.799 121.285 120.400 0.143 0.000 2.075 485 D HA -0.142 4.498 4.640 0.000 0.000 0.196 485 D C 1.725 178.097 176.300 0.119 0.000 0.985 485 D CA 1.723 55.837 54.000 0.190 0.000 0.834 485 D CB -0.560 40.347 40.800 0.178 0.000 0.987 485 D HN 0.628 nan 8.370 nan 0.000 0.452 486 D N 0.287 120.709 120.400 0.036 0.000 2.390 486 D HA -0.068 4.572 4.640 0.000 0.000 0.235 486 D C 1.459 177.786 176.300 0.045 0.000 1.040 486 D CA 0.292 54.309 54.000 0.027 0.000 0.923 486 D CB 0.223 41.017 40.800 -0.010 0.000 0.886 486 D HN 0.023 nan 8.370 nan 0.000 0.532 487 S N 0.645 116.391 115.700 0.077 0.000 2.527 487 S HA -0.093 4.377 4.470 0.000 0.000 0.225 487 S C 2.025 176.695 174.600 0.115 0.000 1.046 487 S CA 1.150 59.403 58.200 0.089 0.000 0.929 487 S CB -0.332 62.931 63.200 0.105 0.000 0.851 487 S HN 0.387 nan 8.310 nan 0.000 0.565 488 T N -1.622 113.033 114.554 0.169 0.000 2.995 488 T HA 0.273 4.623 4.350 0.000 0.000 0.269 488 T C 1.532 176.343 174.700 0.185 0.000 1.091 488 T CA 1.265 63.484 62.100 0.198 0.000 1.128 488 T CB -0.584 68.457 68.868 0.290 0.000 0.891 488 T HN 1.218 nan 8.240 nan 0.000 0.492 489 G N 0.968 109.872 108.800 0.173 0.000 2.149 489 G HA2 -0.183 3.777 3.960 0.000 0.000 0.235 489 G HA3 -0.183 3.777 3.960 0.000 0.000 0.235 489 G C -0.274 174.744 174.900 0.198 0.000 1.018 489 G CA 0.045 45.229 45.100 0.140 0.000 0.728 489 G HN 0.717 nan 8.290 nan 0.000 0.508 490 F N 1.084 121.076 119.950 0.070 0.000 2.492 490 F HA 0.839 5.366 4.527 0.000 0.000 0.327 490 F C 0.042 175.883 175.800 0.068 0.000 1.079 490 F CA -1.789 56.249 58.000 0.063 0.000 0.967 490 F CB 1.221 40.266 39.000 0.075 0.000 1.169 490 F HN -0.013 nan 8.300 nan 0.000 0.472 491 R N 3.234 123.237 120.500 -0.828 0.000 2.343 491 R HA 0.325 4.665 4.340 0.000 0.000 0.320 491 R C -1.064 174.794 176.300 -0.737 0.000 0.956 491 R CA -0.675 55.092 56.100 -0.554 0.000 0.836 491 R CB 1.294 31.385 30.300 -0.349 0.000 1.151 491 R HN 0.665 nan 8.270 nan 0.000 0.450 492 T N 4.255 118.634 114.554 -0.291 0.000 2.727 492 T HA 0.307 4.657 4.350 0.000 0.000 0.298 492 T C 1.360 175.929 174.700 -0.217 0.000 0.942 492 T CA -0.388 61.608 62.100 -0.173 0.000 0.997 492 T CB 1.370 70.264 68.868 0.043 0.000 0.917 492 T HN 0.304 nan 8.240 nan 0.000 0.487 493 R N 2.478 122.881 120.500 -0.161 0.000 2.048 493 R HA 0.109 4.449 4.340 0.000 0.000 0.221 493 R C 0.071 176.329 176.300 -0.070 0.000 1.174 493 R CA 0.645 56.673 56.100 -0.119 0.000 0.971 493 R CB 0.040 30.277 30.300 -0.105 0.000 0.863 493 R HN 0.560 nan 8.270 nan 0.000 0.439 494 N N -0.175 118.526 118.700 0.001 0.000 2.328 494 N HA 0.489 5.229 4.740 0.000 0.000 0.299 494 N C -1.149 174.487 175.510 0.210 0.000 1.179 494 N CA -0.595 52.517 53.050 0.104 0.000 0.793 494 N CB 2.123 40.681 38.487 0.119 0.000 1.366 494 N HN -0.021 nan 8.380 nan 0.000 0.493 495 I N 0.839 121.538 120.570 0.215 0.000 2.586 495 I HA 0.200 4.370 4.170 0.000 0.000 0.288 495 I C -1.569 174.597 176.117 0.083 0.000 1.147 495 I CA -0.715 60.675 61.300 0.150 0.000 1.047 495 I CB 2.045 40.071 38.000 0.043 0.000 1.244 495 I HN 0.291 nan 8.210 nan 0.000 0.429 496 L N 7.505 128.692 121.223 -0.061 0.000 2.356 496 L HA 0.477 4.817 4.340 0.000 0.000 0.264 496 L C -0.756 176.050 176.870 -0.107 0.000 1.029 496 L CA -0.255 54.492 54.840 -0.155 0.000 0.897 496 L CB 0.887 42.639 42.059 -0.512 0.000 1.256 496 L HN 0.691 nan 8.230 nan 0.000 0.444 497 C N 6.249 125.518 119.300 -0.052 0.000 2.307 497 C HA 0.738 5.198 4.460 0.000 0.000 0.340 497 C C -0.182 174.815 174.990 0.012 0.000 1.275 497 C CA -0.618 58.348 59.018 -0.087 0.000 1.811 497 C CB -0.780 26.912 27.740 -0.079 0.000 2.372 497 C HN 0.696 nan 8.230 nan 0.000 0.531 498 F N 6.358 126.292 119.950 -0.027 0.000 2.563 498 F HA 0.860 5.387 4.527 0.000 0.000 0.316 498 F C -2.736 173.070 175.800 0.010 0.000 1.076 498 F CA -3.258 54.739 58.000 -0.006 0.000 0.921 498 F CB 0.711 39.711 39.000 0.000 0.000 1.209 498 F HN 0.327 nan 8.300 nan 0.000 0.462 499 P HA 0.420 nan 4.420 nan 0.000 0.278 499 P C -0.848 176.598 177.300 0.244 0.000 1.258 499 P CA -0.271 62.920 63.100 0.150 0.000 0.811 499 P CB 2.276 34.034 31.700 0.096 0.000 1.063 500 I N 1.156 121.810 120.570 0.139 0.000 2.437 500 I HA 0.317 4.487 4.170 0.000 0.000 0.279 500 I C 0.539 176.701 176.117 0.075 0.000 1.028 500 I CA -0.605 60.779 61.300 0.140 0.000 1.142 500 I CB 1.195 39.265 38.000 0.118 0.000 1.266 500 I HN 0.118 nan 8.210 nan 0.000 0.461 501 K N 4.001 124.439 120.400 0.063 0.000 2.106 501 K HA 0.432 4.752 4.320 0.000 0.000 0.246 501 K C -0.231 176.382 176.600 0.022 0.000 0.987 501 K CA -0.833 55.475 56.287 0.036 0.000 0.904 501 K CB 1.014 33.532 32.500 0.030 0.000 1.071 501 K HN 0.516 nan 8.250 nan 0.000 0.453 502 N N -0.441 118.268 118.700 0.015 0.000 2.538 502 N HA 0.035 4.775 4.740 0.000 0.000 0.292 502 N C 0.138 175.653 175.510 0.008 0.000 1.262 502 N CA -0.475 52.580 53.050 0.009 0.000 0.976 502 N CB 0.210 38.702 38.487 0.009 0.000 1.161 502 N HN 0.505 nan 8.380 nan 0.000 0.598 503 E N -1.294 118.911 120.200 0.008 0.000 2.472 503 E HA -0.040 4.310 4.350 0.000 0.000 0.200 503 E C 0.122 176.727 176.600 0.009 0.000 1.046 503 E CA 0.499 56.905 56.400 0.010 0.000 0.871 503 E CB -0.273 29.435 29.700 0.014 0.000 0.806 503 E HN 0.423 nan 8.360 nan 0.000 0.533 504 N N 0.806 119.510 118.700 0.008 0.000 2.280 504 N HA -0.063 4.677 4.740 0.000 0.000 0.192 504 N C 0.172 175.686 175.510 0.006 0.000 1.109 504 N CA 0.187 53.241 53.050 0.007 0.000 0.855 504 N CB 0.595 39.085 38.487 0.006 0.000 0.974 504 N HN 0.185 nan 8.380 nan 0.000 0.482 505 Q N 0.562 120.367 119.800 0.008 0.000 2.481 505 Q HA -0.192 4.148 4.340 0.000 0.000 0.258 505 Q C -1.320 174.685 176.000 0.009 0.000 0.961 505 Q CA 0.930 56.738 55.803 0.009 0.000 1.121 505 Q CB -1.229 27.514 28.738 0.007 0.000 1.503 505 Q HN 0.453 nan 8.270 nan 0.000 0.544 506 E N 0.128 120.333 120.200 0.008 0.000 2.166 506 E HA 0.362 4.712 4.350 0.000 0.000 0.275 506 E C -0.269 176.338 176.600 0.010 0.000 0.941 506 E CA -0.533 55.871 56.400 0.007 0.000 0.784 506 E CB 1.842 31.544 29.700 0.004 0.000 1.115 506 E HN 0.092 nan 8.360 nan 0.000 0.399 507 V N 5.202 125.122 119.914 0.009 0.000 2.475 507 V HA -0.101 4.019 4.120 0.000 0.000 0.292 507 V C 1.320 177.421 176.094 0.013 0.000 1.003 507 V CA 0.934 63.242 62.300 0.014 0.000 1.120 507 V CB -0.625 31.202 31.823 0.006 0.000 0.937 507 V HN 0.693 nan 8.190 nan 0.000 0.476 508 I N 2.106 122.688 120.570 0.019 0.000 3.939 508 I HA 0.641 4.811 4.170 0.000 0.000 0.313 508 I C 0.806 176.937 176.117 0.023 0.000 1.274 508 I CA 0.594 61.904 61.300 0.017 0.000 1.301 508 I CB 0.665 38.674 38.000 0.015 0.000 1.105 508 I HN 0.628 nan 8.210 nan 0.000 0.427 509 G N 0.505 109.324 108.800 0.031 0.000 2.550 509 G HA2 0.534 4.494 3.960 0.000 0.000 0.293 509 G HA3 0.534 4.494 3.960 0.000 0.000 0.293 509 G C -2.020 172.899 174.900 0.031 0.000 1.402 509 G CA -0.256 44.869 45.100 0.041 0.000 0.784 509 G HN -0.007 nan 8.290 nan 0.000 0.482 510 V N -1.023 118.908 119.914 0.029 0.000 3.114 510 V HA 0.954 5.074 4.120 0.000 0.000 0.308 510 V C -0.735 175.291 176.094 -0.114 0.000 1.168 510 V CA 0.104 62.371 62.300 -0.055 0.000 1.015 510 V CB 1.981 33.761 31.823 -0.072 0.000 1.050 510 V HN 2.152 nan 8.190 nan 0.000 0.433 511 A N 3.528 126.104 122.820 -0.405 0.000 2.556 511 A HA 0.982 5.302 4.320 0.000 0.000 0.294 511 A C -1.160 176.060 177.584 -0.607 0.000 1.091 511 A CA -0.507 51.216 52.037 -0.523 0.000 0.704 511 A CB 1.960 20.460 19.000 -0.835 0.000 1.300 511 A HN 0.995 nan 8.150 nan 0.000 0.406 512 E N 1.149 121.153 120.200 -0.327 0.000 2.366 512 E HA 0.622 4.972 4.350 0.000 0.000 0.278 512 E C -1.741 174.775 176.600 -0.140 0.000 0.923 512 E CA -0.811 55.449 56.400 -0.232 0.000 0.761 512 E CB 1.605 31.231 29.700 -0.122 0.000 1.231 512 E HN 0.467 nan 8.360 nan 0.000 0.443 513 L N 1.694 122.822 121.223 -0.158 0.000 2.295 513 L HA 0.560 4.900 4.340 0.000 0.000 0.285 513 L C -0.709 176.149 176.870 -0.020 0.000 1.035 513 L CA -1.186 53.560 54.840 -0.156 0.000 0.806 513 L CB 1.596 43.416 42.059 -0.398 0.000 1.214 513 L HN 0.365 nan 8.230 nan 0.000 0.426 514 V N 2.983 122.999 119.914 0.170 0.000 2.531 514 V HA 0.432 4.552 4.120 0.000 0.000 0.301 514 V C -0.709 175.620 176.094 0.391 0.000 1.034 514 V CA -0.820 61.665 62.300 0.308 0.000 0.865 514 V CB 1.633 33.596 31.823 0.233 0.000 0.995 514 V HN 0.910 nan 8.190 nan 0.000 0.424 515 N N 2.268 121.183 118.700 0.357 0.000 3.351 515 N HA -0.148 4.592 4.740 0.000 0.000 0.282 515 N C -0.637 174.811 175.510 -0.103 0.000 1.898 515 N CA 0.403 53.504 53.050 0.085 0.000 2.037 515 N CB -0.185 38.372 38.487 0.116 0.000 0.724 515 N HN 0.876 nan 8.380 nan 0.000 0.535 516 K N 2.493 122.552 120.400 -0.569 0.000 2.350 516 K HA 0.416 4.736 4.320 0.000 0.000 0.279 516 K C 0.026 176.481 176.600 -0.243 0.000 1.027 516 K CA -0.147 55.766 56.287 -0.625 0.000 0.969 516 K CB 0.474 32.478 32.500 -0.827 0.000 0.954 516 K HN 0.469 nan 8.250 nan 0.000 0.474 517 I N 4.449 124.948 120.570 -0.119 0.000 2.365 517 I HA 0.126 4.296 4.170 0.000 0.000 0.291 517 I C 0.149 176.216 176.117 -0.083 0.000 1.004 517 I CA -0.447 60.814 61.300 -0.065 0.000 1.311 517 I CB 0.758 38.754 38.000 -0.006 0.000 1.401 517 I HN 0.769 nan 8.210 nan 0.000 0.491 518 N N 4.661 123.305 118.700 -0.093 0.000 2.708 518 N HA -0.136 4.604 4.740 0.000 0.000 0.255 518 N C -0.381 175.048 175.510 -0.136 0.000 1.046 518 N CA 1.033 54.025 53.050 -0.097 0.000 0.715 518 N CB -0.475 37.976 38.487 -0.060 0.000 0.895 518 N HN 1.057 nan 8.380 nan 0.000 0.545 519 G N -0.631 108.048 108.800 -0.201 0.000 2.519 519 G HA2 0.407 4.367 3.960 0.000 0.000 0.292 519 G HA3 0.407 4.367 3.960 0.000 0.000 0.292 519 G C -2.184 172.473 174.900 -0.406 0.000 1.507 519 G CA -0.559 44.369 45.100 -0.286 0.000 0.806 519 G HN -0.050 nan 8.290 nan 0.000 0.523 520 P HA 0.209 nan 4.420 nan 0.000 0.230 520 P C -0.386 176.523 177.300 -0.652 0.000 1.168 520 P CA 0.843 63.402 63.100 -0.901 0.000 0.793 520 P CB 0.262 30.976 31.700 -1.644 0.000 0.851 521 W N -2.145 119.051 121.300 -0.173 0.000 2.882 521 W HA 0.483 5.143 4.660 0.000 0.000 0.382 521 W C -1.662 174.715 176.519 -0.237 0.000 1.143 521 W CA -1.192 56.026 57.345 -0.212 0.000 1.155 521 W CB -0.629 28.794 29.460 -0.061 0.000 1.466 521 W HN -0.385 nan 8.180 nan 0.000 0.570 522 F N 3.237 123.387 119.950 0.334 0.000 2.445 522 F HA 0.447 4.974 4.527 0.000 0.000 0.359 522 F C 1.495 177.436 175.800 0.236 0.000 1.101 522 F CA -0.043 58.085 58.000 0.214 0.000 1.177 522 F CB 0.688 39.766 39.000 0.131 0.000 1.110 522 F HN 0.423 nan 8.300 nan 0.000 0.522 523 S N 2.355 118.294 115.700 0.399 0.000 2.641 523 S HA 0.030 4.500 4.470 0.000 0.000 0.251 523 S C 1.448 176.201 174.600 0.255 0.000 1.332 523 S CA -0.438 57.955 58.200 0.322 0.000 0.968 523 S CB 0.641 64.026 63.200 0.308 0.000 0.987 523 S HN 0.645 nan 8.310 nan 0.000 0.587 524 K N 0.156 120.686 120.400 0.217 0.000 2.097 524 K HA -0.029 4.291 4.320 0.000 0.000 0.205 524 K C 1.769 178.478 176.600 0.181 0.000 1.050 524 K CA 1.422 57.806 56.287 0.161 0.000 0.938 524 K CB -1.008 31.573 32.500 0.136 0.000 0.718 524 K HN 0.622 nan 8.250 nan 0.000 0.442 525 F N 1.871 121.873 119.950 0.087 0.000 2.095 525 F HA -0.200 4.327 4.527 0.000 0.000 0.298 525 F C 1.388 177.240 175.800 0.088 0.000 1.104 525 F CA 2.092 60.136 58.000 0.075 0.000 1.232 525 F CB -0.555 38.490 39.000 0.075 0.000 0.987 525 F HN 0.111 nan 8.300 nan 0.000 0.475 526 D N 0.422 120.792 120.400 -0.050 0.000 2.117 526 D HA -0.184 4.456 4.640 0.000 0.000 0.197 526 D C 2.173 178.393 176.300 -0.134 0.000 0.987 526 D CA 1.571 55.486 54.000 -0.142 0.000 0.829 526 D CB -0.494 40.427 40.800 0.201 0.000 0.961 526 D HN 0.523 nan 8.370 nan 0.000 0.460 527 E N 0.280 120.468 120.200 -0.021 0.000 2.204 527 E HA -0.152 4.198 4.350 0.000 0.000 0.195 527 E C 1.336 177.899 176.600 -0.062 0.000 0.990 527 E CA 0.742 57.132 56.400 -0.018 0.000 0.821 527 E CB 0.138 29.858 29.700 0.033 0.000 0.750 527 E HN 0.280 nan 8.360 nan 0.000 0.477 528 D N 0.407 120.749 120.400 -0.097 0.000 2.149 528 D HA -0.090 4.550 4.640 0.000 0.000 0.201 528 D C 2.090 178.291 176.300 -0.165 0.000 0.972 528 D CA 0.572 54.508 54.000 -0.106 0.000 0.835 528 D CB -0.095 40.666 40.800 -0.064 0.000 0.966 528 D HN 0.173 nan 8.370 nan 0.000 0.476 529 L N 1.047 122.123 121.223 -0.246 0.000 2.042 529 L HA -0.198 4.142 4.340 0.000 0.000 0.210 529 L C 2.610 179.431 176.870 -0.082 0.000 1.076 529 L CA 1.282 56.034 54.840 -0.147 0.000 0.749 529 L CB -0.507 41.458 42.059 -0.158 0.000 0.893 529 L HN -0.026 nan 8.230 nan 0.000 0.432 530 A N -0.271 122.461 122.820 -0.148 0.000 1.948 530 A HA -0.234 4.086 4.320 0.000 0.000 0.220 530 A C 2.354 179.738 177.584 -0.334 0.000 1.177 530 A CA 2.506 54.398 52.037 -0.242 0.000 0.636 530 A CB -0.967 18.023 19.000 -0.016 0.000 0.815 530 A HN 0.467 nan 8.150 nan 0.000 0.449 531 T N 0.378 114.825 114.554 -0.178 0.000 2.639 531 T HA 0.020 4.370 4.350 0.000 0.000 0.261 531 T C 2.302 176.884 174.700 -0.196 0.000 1.053 531 T CA 1.722 63.737 62.100 -0.142 0.000 1.158 531 T CB -0.771 68.044 68.868 -0.087 0.000 0.863 531 T HN 0.632 nan 8.240 nan 0.000 0.413 532 A N 0.994 123.687 122.820 -0.212 0.000 1.927 532 A HA -0.099 4.221 4.320 0.000 0.000 0.220 532 A C 2.009 179.379 177.584 -0.357 0.000 1.185 532 A CA 1.645 53.516 52.037 -0.277 0.000 0.639 532 A CB -1.135 17.661 19.000 -0.339 0.000 0.820 532 A HN 0.458 nan 8.150 nan 0.000 0.451 533 F N -0.426 119.309 119.950 -0.358 0.000 2.456 533 F HA -0.015 4.512 4.527 0.000 0.000 0.298 533 F C 2.797 178.311 175.800 -0.477 0.000 1.104 533 F CA 1.069 58.840 58.000 -0.382 0.000 1.435 533 F CB -0.201 38.469 39.000 -0.550 0.000 1.078 533 F HN 0.259 nan 8.300 nan 0.000 0.546 534 S N 0.199 115.628 115.700 -0.452 0.000 2.368 534 S HA -0.130 4.340 4.470 0.000 0.000 0.224 534 S C 2.107 176.703 174.600 -0.006 0.000 1.029 534 S CA 1.281 59.386 58.200 -0.158 0.000 0.988 534 S CB -0.300 62.868 63.200 -0.054 0.000 0.838 534 S HN 0.292 nan 8.310 nan 0.000 0.462 535 I N -0.049 120.490 120.570 -0.051 0.000 2.193 535 I HA -0.087 4.083 4.170 0.000 0.000 0.240 535 I C 2.211 178.319 176.117 -0.015 0.000 1.084 535 I CA 1.334 62.617 61.300 -0.027 0.000 1.365 535 I CB -0.550 37.425 38.000 -0.043 0.000 1.064 535 I HN 0.333 nan 8.210 nan 0.000 0.410 536 Y N 0.831 121.037 120.300 -0.158 0.000 2.241 536 Y HA -0.354 4.196 4.550 0.000 0.000 0.286 536 Y C 2.598 178.461 175.900 -0.062 0.000 1.166 536 Y CA 1.110 59.116 58.100 -0.158 0.000 1.203 536 Y CB -0.594 37.705 38.460 -0.269 0.000 0.977 536 Y HN 0.231 nan 8.280 nan 0.000 0.529 537 C N -0.363 118.925 119.300 -0.019 0.000 2.453 537 C HA -0.087 4.373 4.460 0.000 0.000 0.277 537 C C 3.017 177.960 174.990 -0.079 0.000 1.262 537 C CA 1.525 60.536 59.018 -0.012 0.000 1.718 537 C CB -1.628 26.231 27.740 0.198 0.000 2.031 537 C HN 0.778 nan 8.230 nan 0.000 0.480 538 G N -0.057 108.716 108.800 -0.045 0.000 2.402 538 G HA2 -0.133 3.827 3.960 0.000 0.000 0.216 538 G HA3 -0.133 3.827 3.960 0.000 0.000 0.216 538 G C 1.475 176.302 174.900 -0.121 0.000 1.162 538 G CA 0.651 45.719 45.100 -0.052 0.000 0.777 538 G HN 0.545 nan 8.290 nan 0.000 0.539 539 I N 1.089 121.546 120.570 -0.189 0.000 2.454 539 I HA -0.135 4.035 4.170 0.000 0.000 0.254 539 I C 2.746 178.570 176.117 -0.488 0.000 1.156 539 I CA 0.791 61.905 61.300 -0.311 0.000 1.433 539 I CB 0.038 37.851 38.000 -0.312 0.000 1.082 539 I HN 0.097 nan 8.210 nan 0.000 0.432 540 S N 0.498 115.923 115.700 -0.458 0.000 2.425 540 S HA 0.071 4.541 4.470 0.000 0.000 0.225 540 S C 1.939 176.428 174.600 -0.184 0.000 1.024 540 S CA 0.703 58.658 58.200 -0.408 0.000 0.951 540 S CB -0.032 62.857 63.200 -0.518 0.000 0.796 540 S HN 0.336 nan 8.310 nan 0.000 0.498 541 I N 1.682 122.172 120.570 -0.133 0.000 2.493 541 I HA -0.157 4.013 4.170 0.000 0.000 0.254 541 I C 2.526 178.633 176.117 -0.018 0.000 1.160 541 I CA 0.803 62.072 61.300 -0.052 0.000 1.445 541 I CB -0.404 37.576 38.000 -0.033 0.000 1.086 541 I HN 0.250 nan 8.210 nan 0.000 0.433 542 A N 0.560 123.360 122.820 -0.034 0.000 1.825 542 A HA -0.217 4.103 4.320 0.000 0.000 0.214 542 A C 2.099 179.767 177.584 0.140 0.000 1.206 542 A CA 1.434 53.494 52.037 0.038 0.000 0.609 542 A CB -1.280 17.738 19.000 0.029 0.000 0.851 542 A HN 0.418 nan 8.150 nan 0.000 0.445 543 H N -0.926 118.138 119.070 -0.010 0.000 2.496 543 H HA -0.124 4.432 4.556 0.000 0.000 0.296 543 H C 2.454 177.812 175.328 0.050 0.000 1.107 543 H CA 0.972 57.026 56.048 0.010 0.000 1.263 543 H CB 0.161 29.904 29.762 -0.033 0.000 1.369 543 H HN 0.552 nan 8.280 nan 0.000 0.541 544 S N 0.143 115.935 115.700 0.153 0.000 2.406 544 S HA -0.023 4.447 4.470 0.000 0.000 0.224 544 S C 2.087 176.757 174.600 0.117 0.000 1.030 544 S CA 0.176 58.450 58.200 0.123 0.000 0.958 544 S CB 0.004 63.239 63.200 0.059 0.000 0.811 544 S HN 0.283 nan 8.310 nan 0.000 0.489 545 L N 1.174 122.450 121.223 0.087 0.000 2.093 545 L HA 0.006 4.346 4.340 0.000 0.000 0.208 545 L C 2.503 179.417 176.870 0.073 0.000 1.085 545 L CA 1.147 56.026 54.840 0.065 0.000 0.755 545 L CB -0.459 41.628 42.059 0.046 0.000 0.904 545 L HN 0.397 nan 8.230 nan 0.000 0.435 546 L N -1.621 119.662 121.223 0.100 0.000 2.072 546 L HA -0.235 4.106 4.340 0.000 0.000 0.205 546 L C 2.498 179.434 176.870 0.110 0.000 1.079 546 L CA 1.328 56.223 54.840 0.091 0.000 0.752 546 L CB -0.294 41.822 42.059 0.096 0.000 0.906 546 L HN 0.120 nan 8.230 nan 0.000 0.436 547 Y N 0.597 120.909 120.300 0.019 0.000 2.516 547 Y HA -0.140 4.410 4.550 0.000 0.000 0.291 547 Y C 2.490 178.402 175.900 0.020 0.000 1.131 547 Y CA 1.250 59.359 58.100 0.014 0.000 1.281 547 Y CB -0.018 38.452 38.460 0.018 0.000 1.013 547 Y HN 0.191 nan 8.280 nan 0.000 0.554 548 K N 0.126 120.567 120.400 0.069 0.000 2.155 548 K HA -0.122 4.198 4.320 0.000 0.000 0.203 548 K C 1.704 178.282 176.600 -0.037 0.000 1.052 548 K CA 1.230 57.528 56.287 0.018 0.000 0.948 548 K CB 0.115 32.642 32.500 0.044 0.000 0.728 548 K HN 0.247 nan 8.250 nan 0.000 0.448 549 K N 0.350 120.728 120.400 -0.035 0.000 2.128 549 K HA -0.008 4.312 4.320 0.000 0.000 0.202 549 K C 1.420 177.970 176.600 -0.083 0.000 1.050 549 K CA 0.992 57.255 56.287 -0.040 0.000 0.966 549 K CB 0.269 32.759 32.500 -0.016 0.000 0.759 549 K HN 0.095 nan 8.250 nan 0.000 0.454 550 V N 0.065 119.898 119.914 -0.135 0.000 3.413 550 V HA 0.115 4.235 4.120 0.000 0.000 0.344 550 V C 0.609 176.503 176.094 -0.334 0.000 1.225 550 V CA 0.554 62.744 62.300 -0.183 0.000 1.324 550 V CB -0.766 30.970 31.823 -0.145 0.000 1.161 550 V HN 0.274 nan 8.190 nan 0.000 0.432 551 N N 0.436 118.978 118.700 -0.262 0.000 2.357 551 N HA 0.060 4.800 4.740 0.000 0.000 0.260 551 N C 1.427 176.900 175.510 -0.061 0.000 1.035 551 N CA 0.695 53.593 53.050 -0.252 0.000 0.839 551 N CB 0.744 39.015 38.487 -0.360 0.000 1.723 551 N HN 0.587 nan 8.380 nan 0.000 0.617 552 E N 0.607 120.794 120.200 -0.022 0.000 2.435 552 E HA 0.149 4.499 4.350 0.000 0.000 0.195 552 E C 1.374 178.029 176.600 0.092 0.000 1.029 552 E CA 0.490 56.949 56.400 0.099 0.000 0.865 552 E CB 0.384 30.124 29.700 0.067 0.000 0.833 552 E HN 0.335 nan 8.360 nan 0.000 0.510 553 A N 0.970 123.794 122.820 0.006 0.000 1.887 553 A HA -0.115 4.205 4.320 0.000 0.000 0.212 553 A C 2.147 179.711 177.584 -0.033 0.000 1.198 553 A CA 0.450 52.470 52.037 -0.028 0.000 0.628 553 A CB -0.172 18.804 19.000 -0.039 0.000 0.847 553 A HN 0.043 nan 8.150 nan 0.000 0.449 554 Q N -0.610 119.177 119.800 -0.023 0.000 2.062 554 Q HA -0.203 4.137 4.340 0.000 0.000 0.209 554 Q C 1.003 177.016 176.000 0.023 0.000 0.996 554 Q CA 1.679 57.474 55.803 -0.013 0.000 0.859 554 Q CB -0.627 28.097 28.738 -0.024 0.000 0.920 554 Q HN 0.622 nan 8.270 nan 0.000 0.415 555 Y N 0.000 120.264 120.300 -0.061 0.000 2.660 555 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 555 Y CA 0.000 58.070 58.100 -0.050 0.000 1.940 555 Y CB 0.000 38.427 38.460 -0.055 0.000 1.050 555 Y HN 0.000 nan 8.280 nan 0.000 0.758