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 3dy6_1_A DATA FIRST_RESID 208 DATA SEQUENCE VADLKAFSKH IYNAYLKNFN MTKKKARSIL TXXXXXXAPF VIHDIETLWQ DATA SEQUENCE AEKGLVWXXX XXGLPPYKEI SVHVFYRCQC TTVETVRELT EFAKSIPSFS DATA SEQUENCE SLFLNDQVTL LKYGVHEAIF AMLASIVNKD GLLVANGSGF VTREFLRSLR DATA SEQUENCE KPFSDIIEPK FEFAVKFNAL ELDDSDLALF IAAIILCGDR PGLMNVPRVE DATA SEQUENCE AIQDTILRAL EFHLQANHPD AQYLFPKLLQ KMADLRQLVT EHAQMMQRIK DATA SEQUENCE KTETETSLHP LLQEIYKD 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 208 V HA 0.000 nan 4.120 nan 0.000 0.244 208 V C 0.000 175.843 176.094 -0.418 0.000 1.182 208 V CA 0.000 61.985 62.300 -0.525 0.000 1.235 208 V CB 0.000 31.509 31.823 -0.523 0.000 1.184 209 A N 1.463 124.161 122.820 -0.203 0.000 1.861 209 A HA 0.169 4.490 4.320 0.001 0.000 0.212 209 A C 1.881 179.444 177.584 -0.034 0.000 1.199 209 A CA 2.313 54.294 52.037 -0.095 0.000 0.613 209 A CB -1.212 17.755 19.000 -0.055 0.000 0.846 209 A HN 1.072 nan 8.150 nan 0.000 0.446 210 D N -0.206 120.172 120.400 -0.036 0.000 2.309 210 D HA 0.067 4.707 4.640 0.001 0.000 0.212 210 D C 1.801 178.134 176.300 0.055 0.000 0.968 210 D CA 1.389 55.397 54.000 0.013 0.000 0.882 210 D CB -0.451 40.338 40.800 -0.019 0.000 0.918 210 D HN 0.422 nan 8.370 nan 0.000 0.503 211 L N -1.144 120.079 121.223 -0.001 0.000 2.307 211 L HA 0.120 4.461 4.340 0.001 0.000 0.211 211 L C 3.454 180.459 176.870 0.225 0.000 1.099 211 L CA 1.040 55.928 54.840 0.079 0.000 0.816 211 L CB -0.237 41.802 42.059 -0.033 0.000 0.952 211 L HN 0.392 nan 8.230 nan 0.000 0.455 212 K N 0.905 121.405 120.400 0.168 0.000 2.026 212 K HA -0.081 4.239 4.320 0.001 0.000 0.208 212 K C 2.221 178.971 176.600 0.250 0.000 1.048 212 K CA 1.526 57.993 56.287 0.300 0.000 0.929 212 K CB -1.174 31.470 32.500 0.240 0.000 0.713 212 K HN 0.369 nan 8.250 nan 0.000 0.439 213 A N 0.106 123.047 122.820 0.203 0.000 1.851 213 A HA 0.010 4.330 4.320 0.001 0.000 0.216 213 A C 2.214 179.956 177.584 0.263 0.000 1.195 213 A CA 1.795 53.953 52.037 0.202 0.000 0.622 213 A CB -0.722 18.382 19.000 0.173 0.000 0.831 213 A HN 0.603 nan 8.150 nan 0.000 0.444 214 F N 1.553 121.581 119.950 0.129 0.000 2.063 214 F HA -0.250 4.278 4.527 0.001 0.000 0.298 214 F C 2.732 178.619 175.800 0.146 0.000 1.109 214 F CA 2.109 60.183 58.000 0.123 0.000 1.212 214 F CB -0.418 38.628 39.000 0.077 0.000 0.973 214 F HN 0.225 nan 8.300 nan 0.000 0.480 215 S N -0.112 115.759 115.700 0.286 0.000 2.359 215 S HA -0.272 4.198 4.470 0.001 0.000 0.224 215 S C 2.060 176.730 174.600 0.117 0.000 1.035 215 S CA 1.588 59.878 58.200 0.151 0.000 1.018 215 S CB -0.494 62.797 63.200 0.153 0.000 0.876 215 S HN 0.379 nan 8.310 nan 0.000 0.448 216 K N 0.381 120.886 120.400 0.175 0.000 2.057 216 K HA -0.206 4.115 4.320 0.001 0.000 0.207 216 K C 2.221 178.940 176.600 0.198 0.000 1.049 216 K CA 1.286 57.697 56.287 0.206 0.000 0.931 216 K CB -0.248 32.359 32.500 0.178 0.000 0.714 216 K HN 0.342 nan 8.250 nan 0.000 0.440 217 H N 0.916 119.998 119.070 0.021 0.000 2.352 217 H HA -0.100 4.457 4.556 0.001 0.000 0.299 217 H C 1.987 177.279 175.328 -0.060 0.000 1.097 217 H CA 1.746 57.765 56.048 -0.049 0.000 1.311 217 H CB -0.164 29.513 29.762 -0.141 0.000 1.377 217 H HN 0.200 nan 8.280 nan 0.000 0.504 218 I N -0.229 120.386 120.570 0.074 0.000 2.315 218 I HA -0.280 3.891 4.170 0.001 0.000 0.248 218 I C 2.226 178.548 176.117 0.341 0.000 1.117 218 I CA 0.879 62.231 61.300 0.088 0.000 1.404 218 I CB -0.333 37.644 38.000 -0.038 0.000 1.071 218 I HN 0.189 nan 8.210 nan 0.000 0.419 219 Y N 1.736 122.116 120.300 0.133 0.000 2.274 219 Y HA -0.221 4.330 4.550 0.001 0.000 0.290 219 Y C 2.014 178.051 175.900 0.228 0.000 1.145 219 Y CA 1.528 59.714 58.100 0.144 0.000 1.203 219 Y CB -0.744 37.747 38.460 0.052 0.000 0.984 219 Y HN 0.271 nan 8.280 nan 0.000 0.533 220 N N -0.211 118.566 118.700 0.127 0.000 2.135 220 N HA -0.102 4.638 4.740 0.001 0.000 0.186 220 N C 2.102 177.676 175.510 0.106 0.000 1.027 220 N CA 1.121 54.181 53.050 0.018 0.000 0.849 220 N CB -0.381 38.100 38.487 -0.010 0.000 1.002 220 N HN 0.344 nan 8.380 nan 0.000 0.425 221 A N 0.693 123.636 122.820 0.205 0.000 1.917 221 A HA -0.250 4.070 4.320 0.001 0.000 0.219 221 A C 2.016 179.844 177.584 0.407 0.000 1.182 221 A CA 1.357 53.532 52.037 0.229 0.000 0.633 221 A CB -1.058 18.011 19.000 0.115 0.000 0.819 221 A HN 0.508 nan 8.150 nan 0.000 0.448 222 Y N 0.307 120.869 120.300 0.438 0.000 2.089 222 Y HA -0.177 4.374 4.550 0.001 0.000 0.282 222 Y C 2.031 178.050 175.900 0.199 0.000 1.139 222 Y CA 2.122 60.434 58.100 0.353 0.000 1.123 222 Y CB -0.362 38.301 38.460 0.339 0.000 0.980 222 Y HN 0.206 nan 8.280 nan 0.000 0.493 223 L N 0.391 121.754 121.223 0.234 0.000 2.191 223 L HA -0.208 4.132 4.340 0.001 0.000 0.212 223 L C 2.539 179.387 176.870 -0.036 0.000 1.103 223 L CA 1.577 56.443 54.840 0.043 0.000 0.769 223 L CB -0.474 41.516 42.059 -0.114 0.000 0.908 223 L HN 0.204 nan 8.230 nan 0.000 0.438 224 K N -0.244 120.135 120.400 -0.034 0.000 2.217 224 K HA -0.084 4.236 4.320 0.001 0.000 0.202 224 K C 1.532 178.057 176.600 -0.124 0.000 1.051 224 K CA 0.899 57.148 56.287 -0.063 0.000 0.952 224 K CB 0.228 32.704 32.500 -0.041 0.000 0.736 224 K HN 0.359 nan 8.250 nan 0.000 0.453 225 N N -0.712 117.856 118.700 -0.221 0.000 2.407 225 N HA 0.039 4.779 4.740 0.001 0.000 0.182 225 N C -0.575 174.578 175.510 -0.595 0.000 1.079 225 N CA 0.215 53.014 53.050 -0.417 0.000 0.882 225 N CB 0.536 38.721 38.487 -0.505 0.000 1.106 225 N HN -0.061 nan 8.380 nan 0.000 0.461 226 F N 2.868 122.653 119.950 -0.276 0.000 2.410 226 F HA 0.243 4.770 4.527 0.001 0.000 0.349 226 F C 1.725 177.405 175.800 -0.201 0.000 1.117 226 F CA -1.146 56.670 58.000 -0.306 0.000 1.104 226 F CB 0.802 39.470 39.000 -0.553 0.000 1.122 226 F HN -0.038 nan 8.300 nan 0.000 0.483 227 N N 2.551 121.275 118.700 0.041 0.000 2.166 227 N HA -0.167 4.573 4.740 0.001 0.000 0.186 227 N C 0.383 175.910 175.510 0.029 0.000 1.019 227 N CA 1.114 54.175 53.050 0.019 0.000 0.856 227 N CB -0.030 38.469 38.487 0.019 0.000 0.993 227 N HN 0.530 nan 8.380 nan 0.000 0.426 228 M N 2.160 121.783 119.600 0.038 0.000 2.023 228 M HA 0.239 4.719 4.480 0.001 0.000 0.325 228 M C -0.563 175.750 176.300 0.022 0.000 0.963 228 M CA -0.515 54.804 55.300 0.032 0.000 0.928 228 M CB 1.261 33.882 32.600 0.034 0.000 1.429 228 M HN 0.217 nan 8.290 nan 0.000 0.404 229 T N 0.598 115.189 114.554 0.061 0.000 2.816 229 T HA 0.350 4.701 4.350 0.001 0.000 0.282 229 T C 0.938 175.714 174.700 0.127 0.000 0.993 229 T CA -0.551 61.631 62.100 0.137 0.000 0.994 229 T CB 1.084 70.073 68.868 0.203 0.000 1.025 229 T HN 0.788 nan 8.240 nan 0.000 0.529 230 K N 0.229 120.727 120.400 0.162 0.000 2.103 230 K HA -0.041 4.279 4.320 0.001 0.000 0.204 230 K C 2.311 178.968 176.600 0.094 0.000 1.052 230 K CA 0.952 57.307 56.287 0.113 0.000 0.945 230 K CB -0.145 32.419 32.500 0.107 0.000 0.722 230 K HN 0.689 nan 8.250 nan 0.000 0.443 231 K N 1.134 121.600 120.400 0.110 0.000 2.026 231 K HA -0.207 4.113 4.320 0.001 0.000 0.208 231 K C 2.113 178.755 176.600 0.070 0.000 1.048 231 K CA 1.637 57.976 56.287 0.087 0.000 0.929 231 K CB -0.027 32.536 32.500 0.104 0.000 0.713 231 K HN -0.001 nan 8.250 nan 0.000 0.439 232 K N -0.099 120.347 120.400 0.076 0.000 2.057 232 K HA -0.116 4.205 4.320 0.001 0.000 0.206 232 K C 1.970 178.600 176.600 0.050 0.000 1.050 232 K CA 1.166 57.487 56.287 0.057 0.000 0.935 232 K CB -0.119 32.414 32.500 0.055 0.000 0.715 232 K HN 0.233 nan 8.250 nan 0.000 0.439 233 A N 1.562 124.418 122.820 0.059 0.000 1.873 233 A HA -0.119 4.201 4.320 0.001 0.000 0.215 233 A C 2.052 179.665 177.584 0.049 0.000 1.186 233 A CA 1.036 53.109 52.037 0.059 0.000 0.616 233 A CB -0.396 18.646 19.000 0.070 0.000 0.823 233 A HN 0.194 nan 8.150 nan 0.000 0.442 234 R N 0.727 121.255 120.500 0.047 0.000 2.105 234 R HA -0.119 4.222 4.340 0.001 0.000 0.239 234 R C 2.557 178.868 176.300 0.018 0.000 1.135 234 R CA 1.771 57.891 56.100 0.033 0.000 0.967 234 R CB -1.269 29.050 30.300 0.032 0.000 0.861 234 R HN 0.747 nan 8.270 nan 0.000 0.442 235 S N 0.217 115.930 115.700 0.021 0.000 2.402 235 S HA -0.043 4.427 4.470 0.001 0.000 0.229 235 S C 2.166 176.767 174.600 0.002 0.000 1.021 235 S CA 0.777 58.983 58.200 0.011 0.000 0.974 235 S CB -0.370 62.840 63.200 0.016 0.000 0.800 235 S HN 0.209 nan 8.310 nan 0.000 0.484 236 I N 1.375 121.949 120.570 0.007 0.000 2.233 236 I HA -0.040 4.130 4.170 0.001 0.000 0.243 236 I C 2.093 178.192 176.117 -0.031 0.000 1.093 236 I CA 0.997 62.294 61.300 -0.004 0.000 1.380 236 I CB -0.373 37.635 38.000 0.014 0.000 1.067 236 I HN 0.226 nan 8.210 nan 0.000 0.413 237 L N 0.566 121.774 121.223 -0.024 0.000 2.549 237 L HA -0.075 4.265 4.340 0.001 0.000 0.230 237 L C 0.961 177.790 176.870 -0.069 0.000 1.162 237 L CA 0.588 55.390 54.840 -0.064 0.000 0.834 237 L CB -1.078 40.973 42.059 -0.012 0.000 0.947 237 L HN 0.481 nan 8.230 nan 0.000 0.452 246 P HA 0.434 nan 4.420 nan 0.000 0.272 246 P C -0.732 176.641 177.300 0.121 0.000 1.230 246 P CA -0.105 63.036 63.100 0.069 0.000 0.788 246 P CB 0.282 32.029 31.700 0.077 0.000 0.949 247 F N 1.793 121.746 119.950 0.005 0.000 2.424 247 F HA 0.208 4.736 4.527 0.001 0.000 0.356 247 F C -0.100 175.749 175.800 0.082 0.000 1.110 247 F CA -0.651 57.360 58.000 0.018 0.000 1.161 247 F CB 0.638 39.619 39.000 -0.032 0.000 1.115 247 F HN -0.010 nan 8.300 nan 0.000 0.507 248 V N 8.453 128.062 119.914 -0.509 0.000 2.439 248 V HA 0.098 4.218 4.120 0.001 0.000 0.271 248 V C 0.330 176.207 176.094 -0.362 0.000 1.040 248 V CA -0.214 61.954 62.300 -0.221 0.000 1.002 248 V CB 0.233 32.020 31.823 -0.060 0.000 1.000 248 V HN 0.522 nan 8.190 nan 0.000 0.477 249 I N 6.633 127.124 120.570 -0.130 0.000 2.291 249 I HA 0.307 4.477 4.170 0.001 0.000 0.290 249 I C 1.156 177.103 176.117 -0.284 0.000 1.050 249 I CA -0.042 61.141 61.300 -0.194 0.000 1.245 249 I CB 0.335 38.301 38.000 -0.056 0.000 1.405 249 I HN 0.798 nan 8.210 nan 0.000 0.478 250 H N 3.257 122.086 119.070 -0.402 0.000 3.360 250 H HA 0.337 4.894 4.556 0.000 0.000 0.262 250 H C -0.865 174.238 175.328 -0.375 0.000 1.149 250 H CA -0.373 55.489 56.048 -0.310 0.000 1.181 250 H CB 0.680 30.382 29.762 -0.100 0.000 1.564 250 H HN 0.585 nan 8.280 nan 0.000 0.565 251 D N -0.143 119.716 120.400 -0.901 0.000 2.713 251 D HA 0.130 4.770 4.640 0.001 0.000 0.306 251 D C 0.972 177.084 176.300 -0.313 0.000 1.299 251 D CA -0.733 53.011 54.000 -0.427 0.000 0.823 251 D CB 0.340 41.027 40.800 -0.189 0.000 1.353 251 D HN -0.033 nan 8.370 nan 0.000 0.447 252 I N 0.138 120.731 120.570 0.037 0.000 2.151 252 I HA -0.246 3.924 4.170 0.001 0.000 0.243 252 I C 2.752 178.917 176.117 0.079 0.000 1.080 252 I CA 2.483 63.847 61.300 0.106 0.000 1.339 252 I CB -0.926 37.148 38.000 0.124 0.000 1.039 252 I HN 0.726 nan 8.210 nan 0.000 0.409 253 E N 1.170 121.388 120.200 0.031 0.000 2.058 253 E HA -0.288 4.063 4.350 0.001 0.000 0.194 253 E C 2.164 178.878 176.600 0.190 0.000 0.997 253 E CA 2.376 58.837 56.400 0.102 0.000 0.801 253 E CB -1.583 28.147 29.700 0.049 0.000 0.746 253 E HN 0.721 nan 8.360 nan 0.000 0.450 254 T N -1.149 113.421 114.554 0.026 0.000 2.951 254 T HA 0.025 4.376 4.350 0.001 0.000 0.268 254 T C 2.078 176.902 174.700 0.207 0.000 1.073 254 T CA 1.194 63.371 62.100 0.129 0.000 1.134 254 T CB -0.190 68.585 68.868 -0.155 0.000 0.884 254 T HN 0.264 nan 8.240 nan 0.000 0.479 255 L N -0.038 121.225 121.223 0.066 0.000 2.017 255 L HA 0.144 4.484 4.340 0.001 0.000 0.208 255 L C 2.319 179.332 176.870 0.239 0.000 1.073 255 L CA 1.641 56.581 54.840 0.167 0.000 0.745 255 L CB -1.002 41.146 42.059 0.148 0.000 0.894 255 L HN 0.489 nan 8.230 nan 0.000 0.432 256 W N 0.501 121.826 121.300 0.043 0.000 2.338 256 W HA -0.241 4.419 4.660 0.000 0.000 0.304 256 W C 2.488 179.024 176.519 0.028 0.000 1.212 256 W CA 2.103 59.455 57.345 0.011 0.000 1.264 256 W CB -0.247 29.200 29.460 -0.022 0.000 1.142 256 W HN 0.266 nan 8.180 nan 0.000 0.512 257 Q N -0.266 119.569 119.800 0.058 0.000 2.119 257 Q HA -0.154 4.187 4.340 0.001 0.000 0.201 257 Q C 2.455 178.282 176.000 -0.288 0.000 0.972 257 Q CA 1.810 57.487 55.803 -0.210 0.000 0.847 257 Q CB -0.590 28.163 28.738 0.026 0.000 0.903 257 Q HN 0.367 nan 8.270 nan 0.000 0.433 258 A N 1.058 123.845 122.820 -0.056 0.000 1.902 258 A HA -0.202 4.118 4.320 0.001 0.000 0.217 258 A C 1.893 179.547 177.584 0.116 0.000 1.181 258 A CA 1.267 53.297 52.037 -0.013 0.000 0.623 258 A CB -0.264 18.898 19.000 0.270 0.000 0.818 258 A HN 0.212 nan 8.150 nan 0.000 0.443 259 E N 0.283 120.578 120.200 0.158 0.000 2.047 259 E HA -0.135 4.216 4.350 0.001 0.000 0.191 259 E C 1.453 178.017 176.600 -0.061 0.000 0.987 259 E CA 0.822 57.314 56.400 0.153 0.000 0.799 259 E CB -0.332 29.396 29.700 0.047 0.000 0.752 259 E HN 0.340 nan 8.360 nan 0.000 0.449 260 K N -0.234 119.970 120.400 -0.327 0.000 2.585 260 K HA -0.068 4.253 4.320 0.001 0.000 0.194 260 K C 1.287 177.734 176.600 -0.254 0.000 1.037 260 K CA 0.859 56.904 56.287 -0.404 0.000 0.964 260 K CB 0.282 32.313 32.500 -0.782 0.000 0.787 260 K HN 0.358 nan 8.250 nan 0.000 0.488 261 G N -0.334 108.357 108.800 -0.181 0.000 3.675 261 G HA2 -0.194 3.766 3.960 0.001 0.000 0.206 261 G HA3 -0.194 3.766 3.960 0.001 0.000 0.206 261 G C 0.841 175.631 174.900 -0.184 0.000 1.086 261 G CA -0.233 44.779 45.100 -0.147 0.000 0.894 261 G HN 0.174 nan 8.290 nan 0.000 0.412 262 L N 0.900 121.945 121.223 -0.296 0.000 2.551 262 L HA 0.132 4.473 4.340 0.001 0.000 0.230 262 L C 2.006 178.653 176.870 -0.373 0.000 1.163 262 L CA 1.323 55.915 54.840 -0.413 0.000 0.826 262 L CB 0.115 41.713 42.059 -0.769 0.000 0.943 262 L HN 0.317 nan 8.230 nan 0.000 0.452 263 V N -4.028 115.704 119.914 -0.303 0.000 3.151 263 V HA 0.116 4.236 4.120 0.001 0.000 0.235 263 V C 0.312 176.096 176.094 -0.516 0.000 1.501 263 V CA -0.277 61.748 62.300 -0.459 0.000 1.211 263 V CB 0.611 32.034 31.823 -0.667 0.000 1.049 263 V HN 0.169 nan 8.190 nan 0.000 0.455 271 L N 0.636 121.828 121.223 -0.052 0.000 2.319 271 L HA 0.603 4.943 4.340 0.001 0.000 0.267 271 L C -1.841 174.968 176.870 -0.101 0.000 1.011 271 L CA -1.957 52.828 54.840 -0.092 0.000 0.818 271 L CB 2.248 44.271 42.059 -0.060 0.000 1.316 271 L HN 0.355 nan 8.230 nan 0.000 0.432 272 P HA 0.178 nan 4.420 nan 0.000 0.269 272 P C -2.484 174.811 177.300 -0.009 0.000 1.209 272 P CA -0.844 62.123 63.100 -0.223 0.000 0.776 272 P CB -0.400 30.930 31.700 -0.617 0.000 0.876 273 P HA -0.101 nan 4.420 nan 0.000 0.264 273 P C -0.485 176.955 177.300 0.234 0.000 1.179 273 P CA 0.094 63.276 63.100 0.138 0.000 0.763 273 P CB 0.214 31.976 31.700 0.102 0.000 0.806 274 Y N 2.118 122.502 120.300 0.139 0.000 2.712 274 Y HA 0.125 4.676 4.550 0.001 0.000 0.333 274 Y C 1.575 177.551 175.900 0.127 0.000 1.225 274 Y CA 1.736 59.931 58.100 0.158 0.000 1.499 274 Y CB 0.407 38.931 38.460 0.107 0.000 1.288 274 Y HN 0.554 nan 8.280 nan 0.000 0.575 275 K N 4.138 124.290 120.400 -0.414 0.000 2.363 275 K HA 0.377 4.697 4.320 0.001 0.000 0.215 275 K C -0.092 176.217 176.600 -0.486 0.000 1.179 275 K CA 1.142 57.255 56.287 -0.289 0.000 0.856 275 K CB 0.010 32.414 32.500 -0.160 0.000 1.371 275 K HN 0.819 nan 8.250 nan 0.000 0.455 276 E N -2.285 117.488 120.200 -0.711 0.000 2.435 276 E HA 0.393 4.743 4.350 0.001 0.000 0.277 276 E C 0.503 176.850 176.600 -0.421 0.000 1.106 276 E CA -0.232 55.877 56.400 -0.487 0.000 0.868 276 E CB 0.806 30.365 29.700 -0.234 0.000 1.454 276 E HN 0.033 nan 8.360 nan 0.000 0.452 277 I N 0.610 121.090 120.570 -0.151 0.000 2.286 277 I HA -0.179 3.991 4.170 0.001 0.000 0.245 277 I C 1.546 177.601 176.117 -0.103 0.000 1.104 277 I CA 1.517 62.809 61.300 -0.013 0.000 1.397 277 I CB 0.001 38.061 38.000 0.101 0.000 1.072 277 I HN 0.593 nan 8.210 nan 0.000 0.417 278 S N 0.222 115.775 115.700 -0.246 0.000 2.399 278 S HA -0.121 4.349 4.470 0.001 0.000 0.231 278 S C 1.868 175.998 174.600 -0.783 0.000 1.022 278 S CA 1.353 59.301 58.200 -0.419 0.000 0.983 278 S CB -0.125 62.852 63.200 -0.371 0.000 0.803 278 S HN 0.375 nan 8.310 nan 0.000 0.480 279 V N 0.882 120.311 119.914 -0.808 0.000 2.488 279 V HA -0.116 4.004 4.120 0.001 0.000 0.246 279 V C 2.133 177.861 176.094 -0.611 0.000 1.046 279 V CA 1.780 63.547 62.300 -0.888 0.000 1.053 279 V CB -0.674 30.698 31.823 -0.752 0.000 0.679 279 V HN 0.521 nan 8.190 nan 0.000 0.458 280 H N 0.386 119.201 119.070 -0.426 0.000 2.290 280 H HA -0.177 4.379 4.556 0.001 0.000 0.298 280 H C 2.111 177.406 175.328 -0.055 0.000 1.087 280 H CA 2.486 58.443 56.048 -0.152 0.000 1.291 280 H CB -0.252 29.509 29.762 -0.002 0.000 1.369 280 H HN 0.154 nan 8.280 nan 0.000 0.492 281 V N 0.338 120.267 119.914 0.025 0.000 2.392 281 V HA -0.253 3.867 4.120 0.001 0.000 0.249 281 V C 2.295 178.407 176.094 0.030 0.000 1.059 281 V CA 1.921 64.253 62.300 0.055 0.000 1.051 281 V CB -0.874 31.009 31.823 0.100 0.000 0.658 281 V HN 0.441 nan 8.190 nan 0.000 0.455 282 F N -0.160 119.670 119.950 -0.200 0.000 2.186 282 F HA -0.162 4.365 4.527 0.001 0.000 0.299 282 F C 2.205 178.013 175.800 0.014 0.000 1.090 282 F CA 1.434 59.370 58.000 -0.105 0.000 1.307 282 F CB -0.337 38.512 39.000 -0.252 0.000 1.019 282 F HN 0.169 nan 8.300 nan 0.000 0.489 283 Y N 0.523 120.728 120.300 -0.158 0.000 2.263 283 Y HA -0.031 4.519 4.550 0.000 0.000 0.292 283 Y C 2.579 178.320 175.900 -0.267 0.000 1.130 283 Y CA 0.980 58.934 58.100 -0.245 0.000 1.179 283 Y CB -0.941 37.405 38.460 -0.189 0.000 0.998 283 Y HN 0.023 nan 8.280 nan 0.000 0.532 284 R N -1.406 119.016 120.500 -0.130 0.000 2.148 284 R HA -0.118 4.222 4.340 0.001 0.000 0.223 284 R C 2.215 178.483 176.300 -0.054 0.000 1.088 284 R CA 1.199 57.201 56.100 -0.164 0.000 0.985 284 R CB -0.763 29.388 30.300 -0.248 0.000 0.880 284 R HN 0.322 nan 8.270 nan 0.000 0.451 285 C N 0.633 119.916 119.300 -0.028 0.000 2.446 285 C HA -0.066 4.394 4.460 0.001 0.000 0.277 285 C C 2.624 177.593 174.990 -0.034 0.000 1.275 285 C CA 0.615 59.641 59.018 0.013 0.000 1.727 285 C CB -0.668 27.109 27.740 0.061 0.000 2.010 285 C HN 0.509 nan 8.230 nan 0.000 0.486 286 Q N -0.631 119.097 119.800 -0.120 0.000 2.084 286 Q HA -0.205 4.135 4.340 0.001 0.000 0.202 286 Q C 2.399 178.332 176.000 -0.112 0.000 0.978 286 Q CA 1.865 57.599 55.803 -0.116 0.000 0.844 286 Q CB -0.315 28.337 28.738 -0.143 0.000 0.898 286 Q HN 0.723 nan 8.270 nan 0.000 0.426 287 C N 0.057 119.299 119.300 -0.097 0.000 2.429 287 C HA -0.117 4.343 4.460 0.001 0.000 0.277 287 C C 2.834 177.781 174.990 -0.070 0.000 1.262 287 C CA 1.182 60.144 59.018 -0.094 0.000 1.733 287 C CB -1.043 26.643 27.740 -0.090 0.000 2.010 287 C HN 0.573 nan 8.230 nan 0.000 0.483 288 T N 0.756 115.293 114.554 -0.029 0.000 2.746 288 T HA -0.163 4.187 4.350 0.001 0.000 0.267 288 T C 1.785 176.462 174.700 -0.038 0.000 1.039 288 T CA 2.188 64.290 62.100 0.003 0.000 1.142 288 T CB -0.539 68.362 68.868 0.055 0.000 0.866 288 T HN 0.621 nan 8.240 nan 0.000 0.444 289 T N 1.849 116.366 114.554 -0.060 0.000 2.684 289 T HA -0.098 4.252 4.350 0.001 0.000 0.267 289 T C 2.155 176.750 174.700 -0.175 0.000 1.036 289 T CA 1.029 63.061 62.100 -0.114 0.000 1.148 289 T CB -0.648 68.172 68.868 -0.081 0.000 0.863 289 T HN 0.141 nan 8.240 nan 0.000 0.436 290 V N 1.663 121.454 119.914 -0.205 0.000 2.295 290 V HA -0.158 3.963 4.120 0.001 0.000 0.246 290 V C 3.164 179.162 176.094 -0.161 0.000 1.049 290 V CA 2.435 64.580 62.300 -0.259 0.000 1.024 290 V CB -1.270 30.306 31.823 -0.413 0.000 0.648 290 V HN 0.725 nan 8.190 nan 0.000 0.447 291 E N -0.291 119.844 120.200 -0.109 0.000 2.118 291 E HA -0.307 4.043 4.350 0.001 0.000 0.195 291 E C 2.080 178.649 176.600 -0.051 0.000 0.992 291 E CA 2.206 58.569 56.400 -0.062 0.000 0.804 291 E CB -1.237 28.448 29.700 -0.024 0.000 0.741 291 E HN 0.741 nan 8.360 nan 0.000 0.458 292 T N 0.071 114.592 114.554 -0.055 0.000 2.942 292 T HA -0.017 4.333 4.350 0.001 0.000 0.265 292 T C 2.195 176.868 174.700 -0.045 0.000 1.062 292 T CA 0.983 63.069 62.100 -0.024 0.000 1.139 292 T CB -0.042 68.799 68.868 -0.045 0.000 0.883 292 T HN 0.272 nan 8.240 nan 0.000 0.468 293 V N 1.733 121.579 119.914 -0.114 0.000 2.392 293 V HA -0.205 3.916 4.120 0.001 0.000 0.249 293 V C 2.682 178.728 176.094 -0.080 0.000 1.059 293 V CA 1.619 63.846 62.300 -0.122 0.000 1.051 293 V CB -0.586 31.133 31.823 -0.173 0.000 0.658 293 V HN 0.398 nan 8.190 nan 0.000 0.455 294 R N -0.174 120.279 120.500 -0.079 0.000 2.070 294 R HA -0.169 4.171 4.340 0.001 0.000 0.233 294 R C 2.369 178.615 176.300 -0.090 0.000 1.137 294 R CA 1.818 57.875 56.100 -0.072 0.000 0.945 294 R CB -0.360 29.901 30.300 -0.066 0.000 0.845 294 R HN 0.623 nan 8.270 nan 0.000 0.430 295 E N 0.679 120.819 120.200 -0.100 0.000 2.085 295 E HA -0.215 4.136 4.350 0.001 0.000 0.194 295 E C 2.110 178.549 176.600 -0.268 0.000 0.994 295 E CA 1.150 57.418 56.400 -0.219 0.000 0.801 295 E CB -0.164 29.441 29.700 -0.158 0.000 0.743 295 E HN 0.301 nan 8.360 nan 0.000 0.453 296 L N 0.640 121.846 121.223 -0.028 0.000 2.093 296 L HA -0.151 4.189 4.340 0.001 0.000 0.208 296 L C 2.555 179.436 176.870 0.017 0.000 1.085 296 L CA 1.067 55.968 54.840 0.101 0.000 0.755 296 L CB -0.378 41.750 42.059 0.115 0.000 0.904 296 L HN 0.160 nan 8.230 nan 0.000 0.435 297 T N -1.056 113.471 114.554 -0.044 0.000 2.777 297 T HA -0.140 4.210 4.350 0.001 0.000 0.266 297 T C 1.761 176.408 174.700 -0.088 0.000 1.040 297 T CA 1.063 63.129 62.100 -0.057 0.000 1.141 297 T CB -0.077 68.774 68.868 -0.029 0.000 0.868 297 T HN 0.267 nan 8.240 nan 0.000 0.444 298 E N 0.690 120.830 120.200 -0.100 0.000 2.150 298 E HA -0.041 4.309 4.350 0.001 0.000 0.193 298 E C 1.858 178.379 176.600 -0.131 0.000 0.985 298 E CA 0.614 56.946 56.400 -0.113 0.000 0.814 298 E CB -0.441 29.180 29.700 -0.132 0.000 0.752 298 E HN 0.537 nan 8.360 nan 0.000 0.466 299 F N 1.784 121.540 119.950 -0.324 0.000 2.075 299 F HA -0.140 4.387 4.527 0.001 0.000 0.297 299 F C 2.231 177.881 175.800 -0.250 0.000 1.113 299 F CA 1.600 59.418 58.000 -0.303 0.000 1.218 299 F CB -0.485 38.314 39.000 -0.336 0.000 0.984 299 F HN -0.025 nan 8.300 nan 0.000 0.472 300 A N 0.594 123.086 122.820 -0.547 0.000 1.877 300 A HA -0.185 4.135 4.320 0.001 0.000 0.216 300 A C 2.270 179.393 177.584 -0.768 0.000 1.186 300 A CA 1.757 53.184 52.037 -1.016 0.000 0.620 300 A CB -0.790 17.355 19.000 -1.425 0.000 0.822 300 A HN 0.457 nan 8.150 nan 0.000 0.443 301 K N 0.276 120.469 120.400 -0.346 0.000 2.211 301 K HA -0.088 4.233 4.320 0.001 0.000 0.204 301 K C 1.763 178.327 176.600 -0.060 0.000 1.047 301 K CA 1.414 57.702 56.287 0.001 0.000 0.935 301 K CB -0.189 32.328 32.500 0.028 0.000 0.728 301 K HN 0.418 nan 8.250 nan 0.000 0.452 302 S N 0.776 116.370 115.700 -0.177 0.000 2.607 302 S HA 0.058 4.529 4.470 0.001 0.000 0.224 302 S C 0.584 175.063 174.600 -0.203 0.000 0.969 302 S CA 0.355 58.472 58.200 -0.137 0.000 0.927 302 S CB -0.107 63.024 63.200 -0.115 0.000 0.772 302 S HN 0.166 nan 8.310 nan 0.000 0.533 303 I N 2.359 122.761 120.570 -0.280 0.000 2.291 303 I HA 0.214 4.384 4.170 0.001 0.000 0.290 303 I C -1.821 174.231 176.117 -0.109 0.000 1.050 303 I CA -2.346 58.773 61.300 -0.300 0.000 1.245 303 I CB 1.517 39.322 38.000 -0.326 0.000 1.405 303 I HN -0.110 nan 8.210 nan 0.000 0.478 304 P HA -0.233 nan 4.420 nan 0.000 0.216 304 P C 1.544 178.852 177.300 0.014 0.000 1.157 304 P CA 1.568 64.648 63.100 -0.033 0.000 0.880 304 P CB 0.097 31.781 31.700 -0.026 0.000 0.791 305 S N -1.648 114.078 115.700 0.044 0.000 2.399 305 S HA -0.191 4.279 4.470 0.001 0.000 0.231 305 S C 1.874 176.516 174.600 0.069 0.000 1.022 305 S CA 0.841 59.084 58.200 0.071 0.000 0.983 305 S CB -1.760 61.521 63.200 0.135 0.000 0.803 305 S HN 0.080 nan 8.310 nan 0.000 0.480 306 F N 2.803 122.723 119.950 -0.048 0.000 2.075 306 F HA -0.067 4.460 4.527 0.001 0.000 0.297 306 F C 2.497 178.263 175.800 -0.057 0.000 1.113 306 F CA 1.617 59.585 58.000 -0.053 0.000 1.218 306 F CB -0.670 38.276 39.000 -0.091 0.000 0.984 306 F HN 0.148 nan 8.300 nan 0.000 0.472 307 S N -0.525 115.229 115.700 0.090 0.000 2.442 307 S HA -0.167 4.304 4.470 0.001 0.000 0.236 307 S C 1.992 176.521 174.600 -0.119 0.000 1.007 307 S CA 1.158 59.353 58.200 -0.008 0.000 0.965 307 S CB -0.643 62.582 63.200 0.042 0.000 0.773 307 S HN 0.585 nan 8.310 nan 0.000 0.504 308 S N 0.404 116.031 115.700 -0.121 0.000 2.593 308 S HA 0.240 4.710 4.470 0.001 0.000 0.217 308 S C 0.462 174.924 174.600 -0.230 0.000 0.966 308 S CA -0.279 57.827 58.200 -0.157 0.000 0.914 308 S CB -0.358 62.782 63.200 -0.099 0.000 0.776 308 S HN 0.291 nan 8.310 nan 0.000 0.523 309 L N 1.139 122.208 121.223 -0.257 0.000 2.466 309 L HA 0.419 4.759 4.340 0.001 0.000 0.257 309 L C 0.182 176.897 176.870 -0.257 0.000 1.189 309 L CA -0.982 53.711 54.840 -0.245 0.000 0.813 309 L CB 0.206 42.089 42.059 -0.293 0.000 1.118 309 L HN 0.149 nan 8.230 nan 0.000 0.471 310 F N 0.860 120.734 119.950 -0.126 0.000 2.518 310 F HA -0.027 4.500 4.527 0.001 0.000 0.359 310 F C 1.036 176.769 175.800 -0.112 0.000 1.118 310 F CA 0.062 58.005 58.000 -0.096 0.000 1.287 310 F CB 0.522 39.483 39.000 -0.064 0.000 1.132 310 F HN 0.308 nan 8.300 nan 0.000 0.587 311 L N 3.762 125.064 121.223 0.132 0.000 2.129 311 L HA -0.290 4.050 4.340 0.001 0.000 0.212 311 L C 2.333 179.228 176.870 0.040 0.000 1.087 311 L CA 1.781 56.645 54.840 0.041 0.000 0.757 311 L CB -0.789 41.301 42.059 0.052 0.000 0.896 311 L HN 0.756 nan 8.230 nan 0.000 0.434 312 N N -1.753 116.990 118.700 0.071 0.000 2.244 312 N HA -0.200 4.540 4.740 0.001 0.000 0.183 312 N C 1.354 176.885 175.510 0.035 0.000 1.016 312 N CA 1.584 54.659 53.050 0.041 0.000 0.866 312 N CB -0.678 37.820 38.487 0.020 0.000 0.980 312 N HN 0.328 nan 8.380 nan 0.000 0.430 313 D N 0.954 121.374 120.400 0.033 0.000 2.149 313 D HA -0.073 4.568 4.640 0.001 0.000 0.201 313 D C 2.042 178.314 176.300 -0.046 0.000 0.972 313 D CA 0.718 54.722 54.000 0.006 0.000 0.835 313 D CB -0.095 40.708 40.800 0.005 0.000 0.966 313 D HN 0.446 nan 8.370 nan 0.000 0.476 314 Q N 0.217 119.929 119.800 -0.147 0.000 2.061 314 Q HA -0.125 4.215 4.340 0.001 0.000 0.204 314 Q C 2.374 178.428 176.000 0.090 0.000 0.984 314 Q CA 1.112 56.782 55.803 -0.220 0.000 0.846 314 Q CB -0.060 28.497 28.738 -0.301 0.000 0.902 314 Q HN 0.158 nan 8.270 nan 0.000 0.421 315 V N 0.569 120.523 119.914 0.067 0.000 2.343 315 V HA -0.263 3.857 4.120 0.001 0.000 0.247 315 V C 2.210 178.356 176.094 0.088 0.000 1.051 315 V CA 2.144 64.491 62.300 0.079 0.000 1.036 315 V CB -0.909 30.941 31.823 0.046 0.000 0.654 315 V HN 0.447 nan 8.190 nan 0.000 0.451 316 T N 0.554 115.169 114.554 0.101 0.000 2.684 316 T HA -0.173 4.178 4.350 0.001 0.000 0.267 316 T C 1.883 176.721 174.700 0.229 0.000 1.036 316 T CA 1.683 63.884 62.100 0.169 0.000 1.148 316 T CB -0.319 68.646 68.868 0.161 0.000 0.863 316 T HN 0.305 nan 8.240 nan 0.000 0.436 317 L N 0.170 121.511 121.223 0.197 0.000 2.017 317 L HA -0.054 4.286 4.340 0.001 0.000 0.208 317 L C 2.538 179.535 176.870 0.212 0.000 1.073 317 L CA 1.175 56.154 54.840 0.231 0.000 0.745 317 L CB -0.587 41.652 42.059 0.300 0.000 0.894 317 L HN 0.253 nan 8.230 nan 0.000 0.432 318 L N -0.302 121.040 121.223 0.198 0.000 2.017 318 L HA -0.241 4.099 4.340 0.001 0.000 0.208 318 L C 2.766 179.657 176.870 0.035 0.000 1.073 318 L CA 1.289 56.195 54.840 0.111 0.000 0.745 318 L CB -0.520 41.605 42.059 0.110 0.000 0.894 318 L HN 0.251 nan 8.230 nan 0.000 0.432 319 K N -0.118 120.282 120.400 0.001 0.000 2.034 319 K HA -0.247 4.073 4.320 0.001 0.000 0.214 319 K C 2.036 178.518 176.600 -0.196 0.000 1.051 319 K CA 2.106 58.302 56.287 -0.151 0.000 0.931 319 K CB -0.242 32.100 32.500 -0.264 0.000 0.715 319 K HN 0.259 nan 8.250 nan 0.000 0.446 320 Y N -1.045 119.284 120.300 0.048 0.000 2.523 320 Y HA 0.084 4.634 4.550 0.001 0.000 0.279 320 Y C 2.185 178.105 175.900 0.033 0.000 1.139 320 Y CA 0.501 58.630 58.100 0.048 0.000 1.296 320 Y CB 0.377 38.863 38.460 0.043 0.000 1.045 320 Y HN 0.222 nan 8.280 nan 0.000 0.538 321 G N -0.339 108.545 108.800 0.139 0.000 2.510 321 G HA2 -0.123 3.838 3.960 0.001 0.000 0.212 321 G HA3 -0.123 3.838 3.960 0.001 0.000 0.212 321 G C 1.691 176.578 174.900 -0.022 0.000 1.151 321 G CA 0.843 45.981 45.100 0.063 0.000 0.817 321 G HN 0.271 nan 8.290 nan 0.000 0.534 322 V N -0.511 119.369 119.914 -0.057 0.000 2.282 322 V HA -0.283 3.837 4.120 0.001 0.000 0.249 322 V C 2.341 178.236 176.094 -0.333 0.000 1.057 322 V CA 2.541 64.735 62.300 -0.178 0.000 1.032 322 V CB -1.366 30.317 31.823 -0.233 0.000 0.645 322 V HN 0.381 nan 8.190 nan 0.000 0.447 323 H N 0.705 119.579 119.070 -0.326 0.000 2.353 323 H HA -0.040 4.516 4.556 0.001 0.000 0.300 323 H C 2.420 177.235 175.328 -0.855 0.000 1.090 323 H CA 2.040 57.685 56.048 -0.671 0.000 1.327 323 H CB -0.196 29.245 29.762 -0.536 0.000 1.383 323 H HN 0.559 nan 8.280 nan 0.000 0.508 324 E N 0.208 120.233 120.200 -0.291 0.000 2.058 324 E HA -0.236 4.114 4.350 0.001 0.000 0.194 324 E C 2.435 178.907 176.600 -0.213 0.000 0.997 324 E CA 0.950 57.232 56.400 -0.196 0.000 0.801 324 E CB -0.152 29.498 29.700 -0.084 0.000 0.746 324 E HN 0.527 nan 8.360 nan 0.000 0.450 325 A N 1.012 123.711 122.820 -0.201 0.000 1.902 325 A HA -0.190 4.131 4.320 0.001 0.000 0.217 325 A C 2.185 179.655 177.584 -0.191 0.000 1.181 325 A CA 1.176 53.117 52.037 -0.159 0.000 0.623 325 A CB -0.590 18.344 19.000 -0.111 0.000 0.818 325 A HN 0.165 nan 8.150 nan 0.000 0.443 326 I N -1.387 118.994 120.570 -0.316 0.000 2.226 326 I HA -0.232 3.938 4.170 0.001 0.000 0.245 326 I C 2.070 178.118 176.117 -0.115 0.000 1.100 326 I CA 1.189 62.318 61.300 -0.285 0.000 1.374 326 I CB -0.301 37.441 38.000 -0.429 0.000 1.057 326 I HN 0.294 nan 8.210 nan 0.000 0.413 327 F N 0.823 120.687 119.950 -0.142 0.000 2.234 327 F HA -0.083 4.444 4.527 0.001 0.000 0.299 327 F C 2.558 178.275 175.800 -0.138 0.000 1.087 327 F CA 0.701 58.597 58.000 -0.172 0.000 1.340 327 F CB -1.494 37.331 39.000 -0.291 0.000 1.031 327 F HN 0.011 nan 8.300 nan 0.000 0.500 328 A N -0.009 122.822 122.820 0.018 0.000 1.898 328 A HA -0.170 4.151 4.320 0.001 0.000 0.216 328 A C 2.261 179.834 177.584 -0.018 0.000 1.181 328 A CA 1.572 53.581 52.037 -0.047 0.000 0.620 328 A CB -0.697 18.365 19.000 0.104 0.000 0.819 328 A HN 0.314 nan 8.150 nan 0.000 0.442 329 M N -1.115 118.478 119.600 -0.013 0.000 2.419 329 M HA 0.012 4.492 4.480 0.001 0.000 0.264 329 M C 2.055 178.358 176.300 0.005 0.000 1.082 329 M CA 0.673 55.956 55.300 -0.029 0.000 1.119 329 M CB -0.319 32.177 32.600 -0.172 0.000 1.398 329 M HN 0.438 nan 8.290 nan 0.000 0.453 330 L N 1.221 122.458 121.223 0.023 0.000 2.079 330 L HA -0.131 4.209 4.340 0.001 0.000 0.210 330 L C 2.554 179.433 176.870 0.015 0.000 1.081 330 L CA 1.956 56.807 54.840 0.018 0.000 0.752 330 L CB -0.628 41.451 42.059 0.033 0.000 0.896 330 L HN 0.236 nan 8.230 nan 0.000 0.433 331 A N -1.603 121.260 122.820 0.071 0.000 2.024 331 A HA -0.197 4.123 4.320 0.001 0.000 0.220 331 A C 2.355 180.003 177.584 0.108 0.000 1.164 331 A CA 1.894 53.999 52.037 0.112 0.000 0.643 331 A CB -0.784 18.383 19.000 0.278 0.000 0.806 331 A HN 0.563 nan 8.150 nan 0.000 0.451 332 S N -0.226 115.535 115.700 0.102 0.000 2.402 332 S HA -0.081 4.390 4.470 0.001 0.000 0.229 332 S C 1.548 176.194 174.600 0.075 0.000 1.021 332 S CA 1.317 59.570 58.200 0.089 0.000 0.974 332 S CB -0.439 62.812 63.200 0.084 0.000 0.800 332 S HN 0.853 nan 8.310 nan 0.000 0.484 333 I N -1.442 119.165 120.570 0.062 0.000 3.904 333 I HA 0.384 4.554 4.170 0.001 0.000 0.333 333 I C -0.268 175.913 176.117 0.106 0.000 1.361 333 I CA -0.186 61.163 61.300 0.081 0.000 1.116 333 I CB 0.270 38.312 38.000 0.069 0.000 1.028 333 I HN -0.101 nan 8.210 nan 0.000 0.398 334 V N 2.910 122.872 119.914 0.080 0.000 2.680 334 V HA 0.449 4.569 4.120 0.001 0.000 0.309 334 V C -0.570 175.626 176.094 0.171 0.000 1.052 334 V CA -0.464 61.889 62.300 0.088 0.000 0.908 334 V CB 2.037 33.779 31.823 -0.135 0.000 1.001 334 V HN 0.651 nan 8.190 nan 0.000 0.431 335 N N 3.380 122.256 118.700 0.293 0.000 3.002 335 N HA 0.503 5.243 4.740 0.001 0.000 0.331 335 N C 0.877 176.588 175.510 0.334 0.000 1.384 335 N CA -0.182 53.023 53.050 0.257 0.000 0.780 335 N CB 0.738 39.344 38.487 0.197 0.000 1.492 335 N HN 0.354 nan 8.380 nan 0.000 0.608 336 K N -0.949 119.590 120.400 0.231 0.000 2.211 336 K HA -0.118 4.202 4.320 0.001 0.000 0.204 336 K C 0.849 177.556 176.600 0.179 0.000 1.047 336 K CA 2.136 58.540 56.287 0.195 0.000 0.935 336 K CB -1.125 31.444 32.500 0.114 0.000 0.728 336 K HN 0.673 nan 8.250 nan 0.000 0.452 337 D N -1.801 118.749 120.400 0.250 0.000 2.355 337 D HA 0.231 4.871 4.640 0.001 0.000 0.206 337 D C 1.041 177.466 176.300 0.209 0.000 1.010 337 D CA 1.159 55.296 54.000 0.228 0.000 0.875 337 D CB 0.967 41.943 40.800 0.294 0.000 0.966 337 D HN 0.575 nan 8.370 nan 0.000 0.512 338 G N 0.064 109.077 108.800 0.354 0.000 2.335 338 G HA2 0.442 4.402 3.960 0.001 0.000 0.291 338 G HA3 0.442 4.402 3.960 0.001 0.000 0.291 338 G C -1.999 173.041 174.900 0.234 0.000 1.261 338 G CA -0.525 44.598 45.100 0.038 0.000 0.871 338 G HN 0.160 nan 8.290 nan 0.000 0.491 339 L N -1.887 119.247 121.223 -0.149 0.000 2.434 339 L HA 0.862 5.202 4.340 0.001 0.000 0.260 339 L C -0.960 175.961 176.870 0.085 0.000 0.983 339 L CA -1.182 53.710 54.840 0.086 0.000 0.820 339 L CB 2.049 44.150 42.059 0.070 0.000 1.361 339 L HN 0.533 nan 8.230 nan 0.000 0.410 340 L N 3.801 125.173 121.223 0.249 0.000 2.418 340 L HA 0.476 4.816 4.340 0.001 0.000 0.274 340 L C 0.200 177.158 176.870 0.146 0.000 1.135 340 L CA -0.348 54.636 54.840 0.240 0.000 0.870 340 L CB 1.318 43.499 42.059 0.203 0.000 1.154 340 L HN 0.655 nan 8.230 nan 0.000 0.462 341 V N 1.321 121.313 119.914 0.129 0.000 3.103 341 V HA 0.840 4.960 4.120 0.001 0.000 0.318 341 V C 0.562 176.683 176.094 0.045 0.000 1.114 341 V CA -0.585 61.795 62.300 0.134 0.000 1.020 341 V CB 1.510 33.471 31.823 0.230 0.000 1.085 341 V HN 0.945 nan 8.190 nan 0.000 0.446 342 A N 1.721 124.604 122.820 0.106 0.000 2.610 342 A HA -0.205 4.116 4.320 0.001 0.000 0.299 342 A C 0.912 178.474 177.584 -0.037 0.000 1.487 342 A CA 1.266 53.301 52.037 -0.003 0.000 0.743 342 A CB -2.607 16.064 19.000 -0.548 0.000 1.070 342 A HN 2.503 nan 8.150 nan 0.000 0.439 343 N N -2.400 116.319 118.700 0.033 0.000 2.735 343 N HA -0.038 4.703 4.740 0.001 0.000 0.248 343 N C 1.621 177.136 175.510 0.009 0.000 1.083 343 N CA 2.932 55.996 53.050 0.023 0.000 0.703 343 N CB -1.170 37.327 38.487 0.017 0.000 1.005 343 N HN 2.521 nan 8.380 nan 0.000 0.550 344 G N -3.118 105.693 108.800 0.019 0.000 2.195 344 G HA2 -0.322 3.638 3.960 0.001 0.000 0.246 344 G HA3 -0.322 3.638 3.960 0.001 0.000 0.246 344 G C 1.125 176.030 174.900 0.008 0.000 0.984 344 G CA 0.713 45.830 45.100 0.029 0.000 0.633 344 G HN 0.550 nan 8.290 nan 0.000 0.525 345 S N 0.025 115.698 115.700 -0.046 0.000 2.383 345 S HA 0.327 4.797 4.470 0.001 0.000 0.227 345 S C 1.415 175.993 174.600 -0.037 0.000 1.026 345 S CA 1.371 59.525 58.200 -0.076 0.000 0.981 345 S CB 0.036 63.129 63.200 -0.179 0.000 0.818 345 S HN 1.482 nan 8.310 nan 0.000 0.472 346 G N -0.241 108.529 108.800 -0.049 0.000 2.537 346 G HA2 0.626 4.586 3.960 0.001 0.000 0.308 346 G HA3 0.626 4.586 3.960 0.001 0.000 0.308 346 G C -1.758 173.246 174.900 0.174 0.000 1.237 346 G CA -0.634 44.489 45.100 0.040 0.000 0.968 346 G HN 0.169 nan 8.290 nan 0.000 0.481 347 F N 1.892 121.859 119.950 0.029 0.000 2.553 347 F HA 0.532 5.060 4.527 0.001 0.000 0.335 347 F C -0.617 175.232 175.800 0.082 0.000 1.148 347 F CA -0.841 57.193 58.000 0.057 0.000 0.963 347 F CB 1.796 40.815 39.000 0.032 0.000 1.217 347 F HN 0.319 nan 8.300 nan 0.000 0.441 348 V N 4.725 124.464 119.914 -0.293 0.000 2.498 348 V HA 0.294 4.415 4.120 0.001 0.000 0.279 348 V C 0.398 176.236 176.094 -0.426 0.000 1.048 348 V CA -0.378 61.821 62.300 -0.169 0.000 0.967 348 V CB 1.446 33.334 31.823 0.108 0.000 0.988 348 V HN 0.822 nan 8.190 nan 0.000 0.473 349 T N 2.500 116.942 114.554 -0.187 0.000 2.869 349 T HA 0.232 4.583 4.350 0.001 0.000 0.295 349 T C 1.124 175.803 174.700 -0.036 0.000 0.987 349 T CA -0.408 61.615 62.100 -0.129 0.000 1.109 349 T CB 0.892 69.799 68.868 0.065 0.000 0.932 349 T HN 0.680 nan 8.240 nan 0.000 0.518 350 R N 1.189 121.583 120.500 -0.177 0.000 2.117 350 R HA -0.186 4.154 4.340 0.001 0.000 0.243 350 R C 2.004 178.195 176.300 -0.182 0.000 1.143 350 R CA 1.865 57.729 56.100 -0.392 0.000 0.968 350 R CB -0.327 29.538 30.300 -0.726 0.000 0.863 350 R HN 0.797 nan 8.270 nan 0.000 0.444 351 E N 0.124 120.287 120.200 -0.061 0.000 2.085 351 E HA -0.208 4.143 4.350 0.001 0.000 0.194 351 E C 1.528 178.174 176.600 0.077 0.000 0.994 351 E CA 1.439 57.843 56.400 0.006 0.000 0.801 351 E CB -0.472 29.256 29.700 0.046 0.000 0.743 351 E HN 0.422 nan 8.360 nan 0.000 0.453 352 F N 0.359 120.305 119.950 -0.006 0.000 2.216 352 F HA -0.071 4.457 4.527 0.001 0.000 0.300 352 F C 1.700 177.514 175.800 0.024 0.000 1.085 352 F CA 1.134 59.150 58.000 0.027 0.000 1.326 352 F CB -0.092 38.938 39.000 0.051 0.000 1.027 352 F HN 0.027 nan 8.300 nan 0.000 0.497 353 L N -0.388 120.779 121.223 -0.094 0.000 2.217 353 L HA -0.071 4.270 4.340 0.001 0.000 0.211 353 L C 2.454 179.245 176.870 -0.131 0.000 1.107 353 L CA 0.826 55.575 54.840 -0.151 0.000 0.783 353 L CB -0.525 41.540 42.059 0.010 0.000 0.919 353 L HN -0.007 nan 8.230 nan 0.000 0.442 354 R N -0.193 120.243 120.500 -0.107 0.000 2.148 354 R HA -0.081 4.259 4.340 0.001 0.000 0.223 354 R C 2.511 178.762 176.300 -0.082 0.000 1.088 354 R CA 1.310 57.363 56.100 -0.079 0.000 0.985 354 R CB -0.152 30.108 30.300 -0.067 0.000 0.880 354 R HN 0.391 nan 8.270 nan 0.000 0.451 355 S N 0.267 115.898 115.700 -0.115 0.000 2.522 355 S HA 0.043 4.513 4.470 0.001 0.000 0.227 355 S C 0.880 175.398 174.600 -0.137 0.000 0.986 355 S CA 0.000 58.141 58.200 -0.099 0.000 0.929 355 S CB -0.198 62.967 63.200 -0.058 0.000 0.769 355 S HN 0.080 nan 8.310 nan 0.000 0.529 356 L N 2.755 123.856 121.223 -0.203 0.000 2.467 356 L HA 0.248 4.588 4.340 0.001 0.000 0.270 356 L C 1.050 177.897 176.870 -0.038 0.000 1.205 356 L CA -0.655 54.094 54.840 -0.153 0.000 0.828 356 L CB 0.305 42.271 42.059 -0.155 0.000 1.101 356 L HN 0.395 nan 8.230 nan 0.000 0.479 357 R N 1.849 122.356 120.500 0.011 0.000 2.679 357 R HA 0.249 4.589 4.340 0.001 0.000 0.269 357 R C -0.564 175.785 176.300 0.081 0.000 1.076 357 R CA -0.653 55.474 56.100 0.045 0.000 1.160 357 R CB 0.470 30.800 30.300 0.049 0.000 1.054 357 R HN 0.397 nan 8.270 nan 0.000 0.507 358 K N 1.228 121.624 120.400 -0.007 0.000 2.355 358 K HA 0.090 4.410 4.320 0.001 0.000 0.270 358 K C -1.722 174.743 176.600 -0.226 0.000 1.003 358 K CA -1.421 54.805 56.287 -0.102 0.000 0.957 358 K CB 0.703 33.141 32.500 -0.104 0.000 0.939 358 K HN 0.550 nan 8.250 nan 0.000 0.482 359 P HA 0.077 nan 4.420 nan 0.000 0.258 359 P C 0.014 177.023 177.300 -0.486 0.000 1.416 359 P CA 0.142 62.969 63.100 -0.456 0.000 0.927 359 P CB 0.147 31.560 31.700 -0.479 0.000 1.444 360 F N 1.190 121.041 119.950 -0.164 0.000 2.206 360 F HA -0.121 4.407 4.527 0.001 0.000 0.298 360 F C 2.613 178.374 175.800 -0.064 0.000 1.090 360 F CA 1.619 59.538 58.000 -0.134 0.000 1.323 360 F CB -1.406 37.499 39.000 -0.159 0.000 1.028 360 F HN -0.008 nan 8.300 nan 0.000 0.492 361 S N -0.317 115.430 115.700 0.078 0.000 2.399 361 S HA -0.192 4.278 4.470 0.001 0.000 0.231 361 S C 1.433 176.038 174.600 0.009 0.000 1.022 361 S CA 1.541 59.753 58.200 0.021 0.000 0.983 361 S CB -0.609 62.582 63.200 -0.016 0.000 0.803 361 S HN 0.331 nan 8.310 nan 0.000 0.480 362 D N 1.476 121.861 120.400 -0.025 0.000 2.317 362 D HA 0.154 4.794 4.640 0.001 0.000 0.211 362 D C 1.741 178.039 176.300 -0.004 0.000 0.966 362 D CA 0.522 54.503 54.000 -0.032 0.000 0.876 362 D CB -0.300 40.453 40.800 -0.078 0.000 0.927 362 D HN 0.473 nan 8.370 nan 0.000 0.519 363 I N 0.423 121.011 120.570 0.029 0.000 2.233 363 I HA -0.167 4.003 4.170 0.001 0.000 0.243 363 I C 2.216 178.404 176.117 0.118 0.000 1.093 363 I CA 0.881 62.231 61.300 0.083 0.000 1.380 363 I CB -0.018 38.086 38.000 0.172 0.000 1.067 363 I HN -0.103 nan 8.210 nan 0.000 0.413 364 I N 0.005 120.662 120.570 0.144 0.000 2.584 364 I HA -0.147 4.023 4.170 0.001 0.000 0.255 364 I C 2.440 178.678 176.117 0.202 0.000 1.145 364 I CA 0.550 61.957 61.300 0.178 0.000 1.462 364 I CB -0.206 37.940 38.000 0.243 0.000 1.102 364 I HN 0.146 nan 8.210 nan 0.000 0.433 365 E N 2.015 122.301 120.200 0.143 0.000 2.070 365 E HA -0.205 4.145 4.350 0.001 0.000 0.197 365 E C -0.642 176.044 176.600 0.142 0.000 1.004 365 E CA 2.047 58.526 56.400 0.132 0.000 0.805 365 E CB -1.168 28.560 29.700 0.046 0.000 0.744 365 E HN 0.291 nan 8.360 nan 0.000 0.451 366 P HA -0.048 nan 4.420 nan 0.000 0.221 366 P C 0.675 177.997 177.300 0.035 0.000 1.150 366 P CA 1.324 64.450 63.100 0.044 0.000 0.800 366 P CB 0.111 31.801 31.700 -0.017 0.000 0.787 367 K N -1.170 119.205 120.400 -0.042 0.000 2.097 367 K HA -0.070 4.250 4.320 0.001 0.000 0.206 367 K C 1.756 178.378 176.600 0.037 0.000 1.049 367 K CA 1.284 57.499 56.287 -0.121 0.000 0.933 367 K CB -1.178 31.161 32.500 -0.268 0.000 0.717 367 K HN 0.067 nan 8.250 nan 0.000 0.442 368 F N 1.568 121.546 119.950 0.047 0.000 2.046 368 F HA -0.206 4.321 4.527 0.001 0.000 0.297 368 F C 2.135 177.986 175.800 0.086 0.000 1.123 368 F CA 1.626 59.669 58.000 0.072 0.000 1.199 368 F CB -0.351 38.680 39.000 0.052 0.000 0.972 368 F HN 0.103 nan 8.300 nan 0.000 0.474 369 E N -0.695 119.674 120.200 0.281 0.000 2.108 369 E HA -0.323 4.027 4.350 0.001 0.000 0.203 369 E C 2.061 178.766 176.600 0.175 0.000 1.022 369 E CA 1.969 58.481 56.400 0.187 0.000 0.823 369 E CB -0.514 29.270 29.700 0.140 0.000 0.744 369 E HN 0.459 nan 8.360 nan 0.000 0.456 370 F N 0.809 120.786 119.950 0.045 0.000 2.146 370 F HA -0.106 4.421 4.527 0.001 0.000 0.298 370 F C 2.191 178.032 175.800 0.069 0.000 1.096 370 F CA 1.312 59.333 58.000 0.035 0.000 1.275 370 F CB -0.211 38.773 39.000 -0.026 0.000 1.008 370 F HN -0.039 nan 8.300 nan 0.000 0.480 371 A N -0.205 122.686 122.820 0.117 0.000 1.972 371 A HA -0.109 4.211 4.320 0.001 0.000 0.219 371 A C 2.217 179.814 177.584 0.021 0.000 1.169 371 A CA 1.873 53.937 52.037 0.044 0.000 0.635 371 A CB -1.293 17.705 19.000 -0.004 0.000 0.810 371 A HN 0.307 nan 8.150 nan 0.000 0.446 372 V N -0.087 119.852 119.914 0.043 0.000 2.323 372 V HA -0.220 3.900 4.120 0.001 0.000 0.244 372 V C 2.367 178.446 176.094 -0.026 0.000 1.041 372 V CA 2.193 64.519 62.300 0.043 0.000 1.025 372 V CB -0.634 31.241 31.823 0.088 0.000 0.656 372 V HN 0.526 nan 8.190 nan 0.000 0.451 373 K N -0.712 119.647 120.400 -0.068 0.000 2.147 373 K HA -0.179 4.141 4.320 0.001 0.000 0.205 373 K C 2.062 178.559 176.600 -0.172 0.000 1.049 373 K CA 1.699 57.918 56.287 -0.113 0.000 0.936 373 K CB -0.295 32.139 32.500 -0.110 0.000 0.722 373 K HN 0.405 nan 8.250 nan 0.000 0.446 374 F N 2.450 122.132 119.950 -0.445 0.000 2.128 374 F HA -0.118 4.410 4.527 0.001 0.000 0.295 374 F C 1.728 177.374 175.800 -0.256 0.000 1.100 374 F CA 1.275 59.002 58.000 -0.455 0.000 1.260 374 F CB -0.190 38.426 39.000 -0.639 0.000 1.009 374 F HN -0.010 nan 8.300 nan 0.000 0.476 375 N N 0.705 119.335 118.700 -0.116 0.000 2.348 375 N HA -0.133 4.607 4.740 0.001 0.000 0.185 375 N C 1.826 177.232 175.510 -0.175 0.000 1.019 375 N CA 1.054 54.023 53.050 -0.135 0.000 0.880 375 N CB -0.631 37.845 38.487 -0.019 0.000 0.965 375 N HN 0.390 nan 8.380 nan 0.000 0.437 376 A N 0.385 123.103 122.820 -0.169 0.000 2.070 376 A HA -0.045 4.275 4.320 0.001 0.000 0.220 376 A C 2.046 179.510 177.584 -0.199 0.000 1.159 376 A CA 0.733 52.681 52.037 -0.147 0.000 0.656 376 A CB -0.501 18.429 19.000 -0.117 0.000 0.800 376 A HN 0.275 nan 8.150 nan 0.000 0.453 377 L N -1.010 120.020 121.223 -0.322 0.000 2.478 377 L HA -0.008 4.332 4.340 0.001 0.000 0.223 377 L C 0.235 176.906 176.870 -0.332 0.000 1.140 377 L CA 0.408 55.026 54.840 -0.369 0.000 0.842 377 L CB -0.607 41.118 42.059 -0.556 0.000 0.953 377 L HN 0.447 nan 8.230 nan 0.000 0.452 378 E N 0.751 120.794 120.200 -0.262 0.000 2.297 378 E HA -0.215 4.136 4.350 0.001 0.000 0.228 378 E C -0.287 176.251 176.600 -0.104 0.000 1.213 378 E CA 0.075 56.390 56.400 -0.142 0.000 0.712 378 E CB -1.727 27.936 29.700 -0.062 0.000 1.202 378 E HN 0.465 nan 8.360 nan 0.000 0.376 379 L N 1.362 122.458 121.223 -0.211 0.000 2.397 379 L HA 0.175 4.516 4.340 0.001 0.000 0.271 379 L C 1.022 177.880 176.870 -0.020 0.000 1.148 379 L CA -0.250 54.509 54.840 -0.135 0.000 0.825 379 L CB 0.308 42.213 42.059 -0.257 0.000 1.117 379 L HN 0.147 nan 8.230 nan 0.000 0.456 380 D N -0.292 120.135 120.400 0.045 0.000 2.478 380 D HA 0.090 4.730 4.640 0.001 0.000 0.263 380 D C 0.428 176.703 176.300 -0.041 0.000 1.153 380 D CA -0.643 53.363 54.000 0.009 0.000 1.038 380 D CB 0.696 41.492 40.800 -0.007 0.000 1.120 380 D HN 0.352 nan 8.370 nan 0.000 0.564 381 D N -0.647 119.732 120.400 -0.035 0.000 2.158 381 D HA -0.190 4.450 4.640 0.001 0.000 0.197 381 D C 1.967 178.028 176.300 -0.399 0.000 0.995 381 D CA 2.020 55.941 54.000 -0.132 0.000 0.846 381 D CB -0.255 40.661 40.800 0.193 0.000 0.941 381 D HN 0.516 nan 8.370 nan 0.000 0.456 382 S N 0.432 115.849 115.700 -0.472 0.000 2.428 382 S HA -0.113 4.357 4.470 0.001 0.000 0.230 382 S C 1.465 175.862 174.600 -0.339 0.000 1.014 382 S CA 0.716 58.495 58.200 -0.701 0.000 0.957 382 S CB 0.042 62.693 63.200 -0.915 0.000 0.784 382 S HN 0.100 nan 8.310 nan 0.000 0.499 383 D N 2.146 122.498 120.400 -0.080 0.000 2.084 383 D HA 0.020 4.661 4.640 0.001 0.000 0.196 383 D C 2.065 178.376 176.300 0.019 0.000 0.985 383 D CA 1.022 55.049 54.000 0.045 0.000 0.826 383 D CB -0.434 40.414 40.800 0.081 0.000 0.978 383 D HN 0.359 nan 8.370 nan 0.000 0.456 384 L N 1.192 122.387 121.223 -0.047 0.000 2.042 384 L HA -0.193 4.147 4.340 0.001 0.000 0.210 384 L C 2.682 179.547 176.870 -0.007 0.000 1.076 384 L CA 1.134 55.995 54.840 0.034 0.000 0.749 384 L CB -0.483 41.569 42.059 -0.012 0.000 0.893 384 L HN -0.032 nan 8.230 nan 0.000 0.432 385 A N 0.237 122.881 122.820 -0.294 0.000 1.884 385 A HA -0.254 4.066 4.320 0.001 0.000 0.219 385 A C 2.249 179.954 177.584 0.202 0.000 1.197 385 A CA 2.021 54.002 52.037 -0.093 0.000 0.637 385 A CB -0.916 18.040 19.000 -0.074 0.000 0.827 385 A HN 0.381 nan 8.150 nan 0.000 0.450 386 L N -2.481 118.820 121.223 0.130 0.000 2.093 386 L HA -0.108 4.232 4.340 0.001 0.000 0.208 386 L C 2.455 179.488 176.870 0.270 0.000 1.085 386 L CA 1.253 56.212 54.840 0.198 0.000 0.755 386 L CB -0.428 41.711 42.059 0.133 0.000 0.904 386 L HN 0.502 nan 8.230 nan 0.000 0.435 387 F N 0.727 120.754 119.950 0.128 0.000 2.095 387 F HA -0.275 4.252 4.527 0.001 0.000 0.298 387 F C 2.341 178.231 175.800 0.149 0.000 1.104 387 F CA 1.506 59.594 58.000 0.147 0.000 1.232 387 F CB -0.100 38.996 39.000 0.161 0.000 0.987 387 F HN -0.105 nan 8.300 nan 0.000 0.475 388 I N 0.787 121.450 120.570 0.155 0.000 2.208 388 I HA -0.282 3.888 4.170 0.001 0.000 0.245 388 I C 2.744 178.962 176.117 0.168 0.000 1.097 388 I CA 1.522 62.867 61.300 0.076 0.000 1.363 388 I CB -2.251 35.791 38.000 0.070 0.000 1.051 388 I HN 0.238 nan 8.210 nan 0.000 0.413 389 A N 0.781 123.788 122.820 0.311 0.000 1.933 389 A HA -0.082 4.238 4.320 0.001 0.000 0.218 389 A C 2.575 180.239 177.584 0.134 0.000 1.175 389 A CA 1.880 54.077 52.037 0.266 0.000 0.628 389 A CB -0.696 18.452 19.000 0.246 0.000 0.814 389 A HN 0.421 nan 8.150 nan 0.000 0.444 390 A N 0.067 122.941 122.820 0.090 0.000 1.873 390 A HA -0.071 4.249 4.320 0.001 0.000 0.215 390 A C 2.100 179.658 177.584 -0.043 0.000 1.186 390 A CA 1.433 53.492 52.037 0.038 0.000 0.616 390 A CB -0.612 18.408 19.000 0.034 0.000 0.823 390 A HN 0.482 nan 8.150 nan 0.000 0.442 391 I N -0.551 119.921 120.570 -0.164 0.000 2.194 391 I HA -0.308 3.862 4.170 0.001 0.000 0.246 391 I C 2.311 178.410 176.117 -0.029 0.000 1.093 391 I CA 1.630 62.833 61.300 -0.161 0.000 1.355 391 I CB -0.290 37.555 38.000 -0.258 0.000 1.046 391 I HN 0.328 nan 8.210 nan 0.000 0.413 392 I N -0.170 120.414 120.570 0.024 0.000 2.277 392 I HA -0.184 3.986 4.170 0.001 0.000 0.243 392 I C 1.272 177.465 176.117 0.126 0.000 1.094 392 I CA 0.913 62.258 61.300 0.074 0.000 1.393 392 I CB 0.042 38.076 38.000 0.056 0.000 1.078 392 I HN 0.062 nan 8.210 nan 0.000 0.417 393 L N 1.680 122.980 121.223 0.128 0.000 2.821 393 L HA 0.077 4.417 4.340 0.001 0.000 0.239 393 L C -0.050 176.884 176.870 0.106 0.000 1.391 393 L CA -0.353 54.582 54.840 0.159 0.000 1.231 393 L CB -0.071 42.095 42.059 0.178 0.000 1.598 393 L HN 0.356 nan 8.230 nan 0.000 0.428 394 C N -0.406 118.945 119.300 0.086 0.000 2.281 394 C HA 0.582 5.042 4.460 0.001 0.000 0.325 394 C C 1.742 176.761 174.990 0.047 0.000 1.282 394 C CA -0.672 58.379 59.018 0.054 0.000 1.640 394 C CB 0.422 28.181 27.740 0.033 0.000 2.288 394 C HN 0.727 nan 8.230 nan 0.000 0.507 395 G N 3.123 111.945 108.800 0.036 0.000 3.124 395 G HA2 0.080 4.040 3.960 0.001 0.000 0.212 395 G HA3 0.080 4.040 3.960 0.001 0.000 0.212 395 G C 0.432 175.334 174.900 0.003 0.000 1.181 395 G CA 0.241 45.355 45.100 0.025 0.000 0.803 395 G HN 0.875 nan 8.290 nan 0.000 0.529 396 D N -0.065 120.331 120.400 -0.008 0.000 2.340 396 D HA 0.106 4.746 4.640 0.001 0.000 0.217 396 D C 0.821 177.072 176.300 -0.082 0.000 1.081 396 D CA -0.262 53.718 54.000 -0.033 0.000 0.842 396 D CB 0.537 41.322 40.800 -0.025 0.000 0.934 396 D HN -0.051 nan 8.370 nan 0.000 0.511 397 R N 1.833 122.280 120.500 -0.088 0.000 2.491 397 R HA 0.262 4.603 4.340 0.001 0.000 0.283 397 R C -2.375 173.791 176.300 -0.222 0.000 1.072 397 R CA -2.008 53.969 56.100 -0.205 0.000 1.048 397 R CB -0.701 29.548 30.300 -0.084 0.000 0.983 397 R HN 0.042 nan 8.270 nan 0.000 0.450 398 P HA 0.150 nan 4.420 nan 0.000 0.275 398 P C 0.601 177.849 177.300 -0.086 0.000 1.227 398 P CA 0.101 63.071 63.100 -0.217 0.000 0.781 398 P CB 0.726 32.274 31.700 -0.253 0.000 0.906 399 G N 1.663 110.448 108.800 -0.024 0.000 2.159 399 G HA2 -0.244 3.716 3.960 0.001 0.000 0.256 399 G HA3 -0.244 3.716 3.960 0.001 0.000 0.256 399 G C 0.013 174.927 174.900 0.024 0.000 0.977 399 G CA -0.438 44.675 45.100 0.021 0.000 0.652 399 G HN 0.512 nan 8.290 nan 0.000 0.531 400 L N 0.497 121.726 121.223 0.009 0.000 2.499 400 L HA 0.239 4.580 4.340 0.001 0.000 0.273 400 L C 1.977 178.851 176.870 0.007 0.000 1.195 400 L CA 0.240 55.090 54.840 0.016 0.000 0.882 400 L CB 0.891 42.955 42.059 0.009 0.000 1.133 400 L HN 0.407 nan 8.230 nan 0.000 0.483 401 M N 3.129 122.735 119.600 0.010 0.000 2.191 401 M HA -0.041 4.439 4.480 0.001 0.000 0.262 401 M C 0.654 176.957 176.300 0.005 0.000 1.083 401 M CA 1.208 56.506 55.300 -0.004 0.000 1.154 401 M CB 0.218 32.807 32.600 -0.018 0.000 1.344 401 M HN 0.566 nan 8.290 nan 0.000 0.431 402 N N 0.825 119.539 118.700 0.023 0.000 3.044 402 N HA 0.190 4.931 4.740 0.001 0.000 0.254 402 N C 0.240 175.764 175.510 0.022 0.000 1.253 402 N CA -0.130 52.938 53.050 0.030 0.000 0.944 402 N CB 0.645 39.167 38.487 0.059 0.000 1.217 402 N HN 0.018 nan 8.380 nan 0.000 0.498 403 V N 3.341 123.263 119.914 0.014 0.000 2.261 403 V HA -0.072 4.048 4.120 0.001 0.000 0.246 403 V C -0.603 175.500 176.094 0.015 0.000 1.047 403 V CA 1.563 63.870 62.300 0.012 0.000 1.015 403 V CB -1.162 30.665 31.823 0.006 0.000 0.642 403 V HN 0.506 nan 8.190 nan 0.000 0.446 404 P HA -0.226 nan 4.420 nan 0.000 0.216 404 P C 1.588 178.896 177.300 0.013 0.000 1.153 404 P CA 1.703 64.810 63.100 0.012 0.000 0.858 404 P CB -0.096 31.610 31.700 0.010 0.000 0.789 405 R N 0.712 121.220 120.500 0.015 0.000 2.083 405 R HA -0.101 4.240 4.340 0.001 0.000 0.237 405 R C 2.173 178.484 176.300 0.017 0.000 1.137 405 R CA 1.729 57.837 56.100 0.013 0.000 0.951 405 R CB -1.703 28.604 30.300 0.013 0.000 0.851 405 R HN 0.005 nan 8.270 nan 0.000 0.434 406 V N 1.154 121.081 119.914 0.022 0.000 2.287 406 V HA -0.246 3.874 4.120 0.001 0.000 0.248 406 V C 2.196 178.314 176.094 0.040 0.000 1.053 406 V CA 2.325 64.647 62.300 0.036 0.000 1.027 406 V CB -0.602 31.244 31.823 0.038 0.000 0.646 406 V HN 0.431 nan 8.190 nan 0.000 0.447 407 E N 0.273 120.492 120.200 0.030 0.000 2.058 407 E HA -0.254 4.096 4.350 0.001 0.000 0.194 407 E C 2.360 178.975 176.600 0.026 0.000 0.997 407 E CA 1.426 57.844 56.400 0.030 0.000 0.801 407 E CB -0.379 29.335 29.700 0.023 0.000 0.746 407 E HN 0.613 nan 8.360 nan 0.000 0.450 408 A N 1.195 124.025 122.820 0.015 0.000 1.883 408 A HA -0.213 4.107 4.320 0.001 0.000 0.217 408 A C 2.190 179.771 177.584 -0.005 0.000 1.186 408 A CA 1.444 53.482 52.037 0.001 0.000 0.624 408 A CB -0.703 18.293 19.000 -0.006 0.000 0.822 408 A HN 0.170 nan 8.150 nan 0.000 0.444 409 I N -0.699 119.880 120.570 0.015 0.000 2.226 409 I HA -0.297 3.873 4.170 0.001 0.000 0.245 409 I C 2.775 178.923 176.117 0.052 0.000 1.100 409 I CA 1.761 63.080 61.300 0.031 0.000 1.374 409 I CB -0.431 37.618 38.000 0.082 0.000 1.057 409 I HN 0.547 nan 8.210 nan 0.000 0.413 410 Q N 1.194 121.034 119.800 0.066 0.000 2.050 410 Q HA -0.301 4.039 4.340 0.001 0.000 0.202 410 Q C 1.824 177.869 176.000 0.076 0.000 0.980 410 Q CA 2.329 58.183 55.803 0.084 0.000 0.840 410 Q CB -0.091 28.692 28.738 0.075 0.000 0.898 410 Q HN 0.406 nan 8.270 nan 0.000 0.424 411 D N -0.869 119.559 120.400 0.048 0.000 2.149 411 D HA -0.144 4.496 4.640 0.001 0.000 0.198 411 D C 1.605 177.912 176.300 0.011 0.000 0.990 411 D CA 1.844 55.870 54.000 0.043 0.000 0.839 411 D CB -0.021 40.792 40.800 0.023 0.000 0.948 411 D HN 0.322 nan 8.370 nan 0.000 0.460 412 T N -0.177 114.345 114.554 -0.054 0.000 2.708 412 T HA -0.120 4.231 4.350 0.001 0.000 0.266 412 T C 2.085 176.731 174.700 -0.091 0.000 1.037 412 T CA 0.991 62.989 62.100 -0.170 0.000 1.146 412 T CB -0.279 68.355 68.868 -0.391 0.000 0.865 412 T HN 0.183 nan 8.240 nan 0.000 0.435 413 I N 0.761 121.359 120.570 0.047 0.000 2.163 413 I HA -0.166 4.005 4.170 0.001 0.000 0.243 413 I C 2.341 178.592 176.117 0.224 0.000 1.085 413 I CA 1.294 62.733 61.300 0.231 0.000 1.347 413 I CB -0.454 37.706 38.000 0.266 0.000 1.044 413 I HN 0.179 nan 8.210 nan 0.000 0.408 414 L N -0.003 121.344 121.223 0.207 0.000 2.046 414 L HA -0.213 4.127 4.340 0.001 0.000 0.208 414 L C 2.788 179.790 176.870 0.220 0.000 1.077 414 L CA 1.430 56.453 54.840 0.305 0.000 0.747 414 L CB -0.524 41.732 42.059 0.328 0.000 0.896 414 L HN 0.153 nan 8.230 nan 0.000 0.432 415 R N -0.325 120.235 120.500 0.099 0.000 2.081 415 R HA -0.162 4.178 4.340 0.001 0.000 0.235 415 R C 2.431 178.780 176.300 0.083 0.000 1.131 415 R CA 1.410 57.520 56.100 0.016 0.000 0.960 415 R CB -0.481 29.809 30.300 -0.016 0.000 0.856 415 R HN 0.380 nan 8.270 nan 0.000 0.436 416 A N 1.111 124.017 122.820 0.144 0.000 1.858 416 A HA -0.177 4.143 4.320 0.001 0.000 0.216 416 A C 2.061 179.821 177.584 0.292 0.000 1.190 416 A CA 1.210 53.401 52.037 0.255 0.000 0.617 416 A CB -0.634 18.553 19.000 0.313 0.000 0.827 416 A HN 0.263 nan 8.150 nan 0.000 0.443 417 L N 0.194 121.580 121.223 0.272 0.000 2.013 417 L HA -0.216 4.125 4.340 0.001 0.000 0.212 417 L C 2.306 179.334 176.870 0.263 0.000 1.073 417 L CA 2.809 57.833 54.840 0.305 0.000 0.753 417 L CB -0.687 41.611 42.059 0.398 0.000 0.890 417 L HN 0.614 nan 8.230 nan 0.000 0.432 418 E N -1.290 118.962 120.200 0.086 0.000 2.077 418 E HA -0.279 4.071 4.350 0.001 0.000 0.193 418 E C 2.217 178.797 176.600 -0.033 0.000 0.989 418 E CA 1.489 57.756 56.400 -0.222 0.000 0.800 418 E CB -0.357 28.832 29.700 -0.853 0.000 0.746 418 E HN 0.544 nan 8.360 nan 0.000 0.452 419 F N 1.068 120.986 119.950 -0.053 0.000 2.134 419 F HA -0.207 4.320 4.527 0.001 0.000 0.299 419 F C 2.261 178.089 175.800 0.046 0.000 1.097 419 F CA 2.238 60.232 58.000 -0.010 0.000 1.264 419 F CB -0.790 38.217 39.000 0.013 0.000 1.001 419 F HN 0.144 nan 8.300 nan 0.000 0.479 420 H N 0.122 119.055 119.070 -0.228 0.000 2.421 420 H HA -0.096 4.461 4.556 0.001 0.000 0.298 420 H C 2.043 177.253 175.328 -0.197 0.000 1.087 420 H CA 2.261 58.135 56.048 -0.290 0.000 1.330 420 H CB -0.306 29.431 29.762 -0.041 0.000 1.388 420 H HN 0.393 nan 8.280 nan 0.000 0.526 421 L N -0.265 120.929 121.223 -0.048 0.000 2.156 421 L HA -0.145 4.195 4.340 0.001 0.000 0.208 421 L C 2.503 179.324 176.870 -0.083 0.000 1.095 421 L CA 1.074 55.908 54.840 -0.010 0.000 0.770 421 L CB -0.372 41.737 42.059 0.085 0.000 0.914 421 L HN 0.419 nan 8.230 nan 0.000 0.439 422 Q N -0.187 119.516 119.800 -0.161 0.000 2.016 422 Q HA -0.188 4.153 4.340 0.001 0.000 0.200 422 Q C 2.465 178.334 176.000 -0.219 0.000 0.978 422 Q CA 1.790 57.500 55.803 -0.155 0.000 0.833 422 Q CB -0.199 28.461 28.738 -0.130 0.000 0.895 422 Q HN 0.550 nan 8.270 nan 0.000 0.427 423 A N 1.145 123.729 122.820 -0.394 0.000 1.858 423 A HA -0.223 4.097 4.320 0.001 0.000 0.216 423 A C 1.839 179.213 177.584 -0.350 0.000 1.190 423 A CA 1.852 53.658 52.037 -0.385 0.000 0.617 423 A CB -0.703 17.966 19.000 -0.551 0.000 0.827 423 A HN 0.325 nan 8.150 nan 0.000 0.443 424 N N -0.767 117.658 118.700 -0.459 0.000 2.331 424 N HA -0.084 4.656 4.740 0.001 0.000 0.180 424 N C 0.116 175.296 175.510 -0.550 0.000 1.019 424 N CA 0.903 53.651 53.050 -0.503 0.000 0.881 424 N CB -0.120 37.985 38.487 -0.637 0.000 0.972 424 N HN 0.595 nan 8.380 nan 0.000 0.435 425 H N -0.735 118.210 119.070 -0.208 0.000 2.380 425 H HA 0.215 4.772 4.556 0.001 0.000 0.231 425 H C -1.743 173.516 175.328 -0.115 0.000 1.415 425 H CA -1.251 54.714 56.048 -0.138 0.000 1.433 425 H CB 1.529 31.222 29.762 -0.116 0.000 1.544 425 H HN 0.270 nan 8.280 nan 0.000 0.503 426 P HA -0.148 nan 4.420 nan 0.000 0.216 426 P C 0.754 178.040 177.300 -0.022 0.000 1.150 426 P CA 1.195 64.266 63.100 -0.049 0.000 0.837 426 P CB 0.666 32.327 31.700 -0.065 0.000 0.786 427 D N -0.477 119.918 120.400 -0.007 0.000 2.346 427 D HA 0.104 4.744 4.640 0.001 0.000 0.206 427 D C 0.875 177.181 176.300 0.010 0.000 1.001 427 D CA 0.183 54.182 54.000 -0.002 0.000 0.871 427 D CB -0.103 40.695 40.800 -0.004 0.000 0.943 427 D HN 0.084 nan 8.370 nan 0.000 0.518 428 A N 1.708 124.543 122.820 0.025 0.000 2.444 428 A HA 0.100 4.420 4.320 0.001 0.000 0.287 428 A C 0.511 178.101 177.584 0.010 0.000 1.195 428 A CA 0.001 52.047 52.037 0.014 0.000 0.858 428 A CB -0.059 18.934 19.000 -0.011 0.000 1.117 428 A HN 0.037 nan 8.150 nan 0.000 0.521 429 Q N 0.754 120.575 119.800 0.035 0.000 2.306 429 Q HA 0.314 4.654 4.340 0.001 0.000 0.241 429 Q C -0.542 175.547 176.000 0.147 0.000 0.948 429 Q CA -0.302 55.527 55.803 0.043 0.000 0.886 429 Q CB 0.483 29.283 28.738 0.104 0.000 1.227 429 Q HN 0.738 nan 8.270 nan 0.000 0.457 430 Y N -0.836 119.476 120.300 0.020 0.000 4.538 430 Y HA -0.292 4.258 4.550 0.001 0.000 0.225 430 Y C 0.911 176.825 175.900 0.022 0.000 1.074 430 Y CA 0.197 58.316 58.100 0.032 0.000 1.942 430 Y CB -1.304 37.164 38.460 0.014 0.000 1.618 430 Y HN 0.583 nan 8.280 nan 0.000 0.642 431 L N -0.850 120.437 121.223 0.106 0.000 2.083 431 L HA -0.150 4.190 4.340 0.001 0.000 0.209 431 L C 2.209 179.128 176.870 0.082 0.000 1.083 431 L CA 2.097 56.954 54.840 0.029 0.000 0.752 431 L CB -0.754 41.265 42.059 -0.066 0.000 0.899 431 L HN 0.360 nan 8.230 nan 0.000 0.433 432 F N 1.687 121.644 119.950 0.011 0.000 2.060 432 F HA -0.068 4.460 4.527 0.001 0.000 0.295 432 F C -0.495 175.358 175.800 0.088 0.000 1.120 432 F CA 1.540 59.571 58.000 0.050 0.000 1.205 432 F CB -1.643 37.388 39.000 0.051 0.000 0.986 432 F HN 0.153 nan 8.300 nan 0.000 0.470 433 P HA -0.175 nan 4.420 nan 0.000 0.218 433 P C 1.141 178.435 177.300 -0.009 0.000 1.149 433 P CA 1.791 64.893 63.100 0.004 0.000 0.817 433 P CB -0.192 31.619 31.700 0.184 0.000 0.785 434 K N -0.326 120.092 120.400 0.031 0.000 2.097 434 K HA -0.049 4.272 4.320 0.001 0.000 0.206 434 K C 2.315 178.911 176.600 -0.007 0.000 1.049 434 K CA 0.932 57.224 56.287 0.008 0.000 0.933 434 K CB -0.573 31.923 32.500 -0.006 0.000 0.717 434 K HN 0.152 nan 8.250 nan 0.000 0.442 435 L N 0.871 122.063 121.223 -0.050 0.000 2.083 435 L HA -0.198 4.142 4.340 0.001 0.000 0.209 435 L C 2.257 179.200 176.870 0.122 0.000 1.083 435 L CA 0.998 55.834 54.840 -0.006 0.000 0.752 435 L CB -0.267 41.761 42.059 -0.053 0.000 0.899 435 L HN 0.219 nan 8.230 nan 0.000 0.433 436 L N -0.821 120.362 121.223 -0.065 0.000 2.046 436 L HA -0.256 4.084 4.340 0.001 0.000 0.208 436 L C 2.644 179.553 176.870 0.064 0.000 1.077 436 L CA 1.075 55.891 54.840 -0.041 0.000 0.747 436 L CB -0.398 41.554 42.059 -0.177 0.000 0.896 436 L HN 0.289 nan 8.230 nan 0.000 0.432 437 Q N 0.323 120.159 119.800 0.059 0.000 2.135 437 Q HA -0.207 4.133 4.340 0.001 0.000 0.204 437 Q C 2.079 178.179 176.000 0.167 0.000 0.981 437 Q CA 1.574 57.432 55.803 0.091 0.000 0.856 437 Q CB -0.000 28.778 28.738 0.067 0.000 0.902 437 Q HN 0.140 nan 8.270 nan 0.000 0.425 438 K N -0.233 120.307 120.400 0.234 0.000 2.152 438 K HA -0.100 4.221 4.320 0.001 0.000 0.206 438 K C 2.007 178.854 176.600 0.412 0.000 1.048 438 K CA 1.457 57.981 56.287 0.395 0.000 0.933 438 K CB -0.332 32.465 32.500 0.495 0.000 0.721 438 K HN 0.421 nan 8.250 nan 0.000 0.447 439 M N -0.024 119.777 119.600 0.335 0.000 2.175 439 M HA -0.097 4.383 4.480 0.001 0.000 0.264 439 M C 2.298 178.664 176.300 0.110 0.000 1.063 439 M CA 1.479 56.889 55.300 0.183 0.000 1.119 439 M CB -0.355 32.297 32.600 0.087 0.000 1.377 439 M HN 0.105 nan 8.290 nan 0.000 0.415 440 A N 0.469 123.356 122.820 0.111 0.000 1.902 440 A HA -0.180 4.141 4.320 0.001 0.000 0.217 440 A C 1.659 179.295 177.584 0.087 0.000 1.181 440 A CA 1.958 54.044 52.037 0.081 0.000 0.623 440 A CB -0.666 18.377 19.000 0.073 0.000 0.818 440 A HN 0.364 nan 8.150 nan 0.000 0.443 441 D N 0.042 120.522 120.400 0.134 0.000 2.144 441 D HA -0.107 4.533 4.640 0.001 0.000 0.199 441 D C 1.842 178.156 176.300 0.023 0.000 0.984 441 D CA 0.958 55.041 54.000 0.139 0.000 0.834 441 D CB -0.339 40.648 40.800 0.311 0.000 0.955 441 D HN 0.446 nan 8.370 nan 0.000 0.465 442 L N 0.324 121.539 121.223 -0.013 0.000 2.141 442 L HA -0.089 4.252 4.340 0.001 0.000 0.209 442 L C 2.532 179.397 176.870 -0.009 0.000 1.094 442 L CA 0.895 55.662 54.840 -0.122 0.000 0.763 442 L CB -0.124 41.884 42.059 -0.085 0.000 0.908 442 L HN -0.046 nan 8.230 nan 0.000 0.437 443 R N -0.871 119.643 120.500 0.024 0.000 2.073 443 R HA -0.209 4.131 4.340 0.001 0.000 0.234 443 R C 2.410 178.739 176.300 0.048 0.000 1.134 443 R CA 1.715 57.841 56.100 0.043 0.000 0.952 443 R CB -0.592 29.731 30.300 0.039 0.000 0.850 443 R HN 0.275 nan 8.270 nan 0.000 0.433 444 Q N 0.879 120.700 119.800 0.035 0.000 2.119 444 Q HA -0.092 4.249 4.340 0.001 0.000 0.201 444 Q C 2.121 178.134 176.000 0.023 0.000 0.972 444 Q CA 1.191 57.013 55.803 0.031 0.000 0.847 444 Q CB -0.400 28.358 28.738 0.033 0.000 0.903 444 Q HN 0.345 nan 8.270 nan 0.000 0.433 445 L N -0.034 121.187 121.223 -0.004 0.000 2.027 445 L HA -0.036 4.304 4.340 0.001 0.000 0.206 445 L C 2.524 179.445 176.870 0.086 0.000 1.074 445 L CA 1.931 56.745 54.840 -0.044 0.000 0.745 445 L CB -0.827 41.113 42.059 -0.199 0.000 0.898 445 L HN 0.299 nan 8.230 nan 0.000 0.433 446 V N -1.128 118.902 119.914 0.194 0.000 2.343 446 V HA -0.283 3.838 4.120 0.001 0.000 0.247 446 V C 2.445 178.649 176.094 0.183 0.000 1.051 446 V CA 2.062 64.532 62.300 0.283 0.000 1.036 446 V CB -1.032 30.910 31.823 0.198 0.000 0.654 446 V HN 0.498 nan 8.190 nan 0.000 0.451 447 T N -0.154 114.468 114.554 0.114 0.000 2.684 447 T HA -0.248 4.103 4.350 0.001 0.000 0.267 447 T C 1.825 176.553 174.700 0.046 0.000 1.036 447 T CA 1.963 64.107 62.100 0.074 0.000 1.148 447 T CB -0.272 68.628 68.868 0.053 0.000 0.863 447 T HN 0.597 nan 8.240 nan 0.000 0.436 448 E N -0.483 119.742 120.200 0.042 0.000 2.150 448 E HA -0.148 4.203 4.350 0.001 0.000 0.193 448 E C 2.031 178.631 176.600 -0.000 0.000 0.985 448 E CA 0.880 57.284 56.400 0.007 0.000 0.814 448 E CB -0.113 29.585 29.700 -0.002 0.000 0.752 448 E HN 0.594 nan 8.360 nan 0.000 0.466 449 H N 0.504 119.548 119.070 -0.044 0.000 2.299 449 H HA -0.033 4.523 4.556 0.001 0.000 0.302 449 H C 1.965 177.187 175.328 -0.176 0.000 1.078 449 H CA 1.893 57.903 56.048 -0.064 0.000 1.323 449 H CB -0.161 29.650 29.762 0.081 0.000 1.381 449 H HN 0.142 nan 8.280 nan 0.000 0.498 450 A N 0.473 123.223 122.820 -0.117 0.000 1.917 450 A HA -0.290 4.031 4.320 0.001 0.000 0.219 450 A C 2.291 179.734 177.584 -0.235 0.000 1.182 450 A CA 2.067 53.959 52.037 -0.242 0.000 0.633 450 A CB -0.738 18.246 19.000 -0.027 0.000 0.819 450 A HN 0.687 nan 8.150 nan 0.000 0.448 451 Q N -1.246 118.468 119.800 -0.144 0.000 2.124 451 Q HA -0.118 4.223 4.340 0.001 0.000 0.202 451 Q C 2.182 178.079 176.000 -0.173 0.000 0.977 451 Q CA 1.735 57.464 55.803 -0.123 0.000 0.850 451 Q CB -0.231 28.461 28.738 -0.077 0.000 0.901 451 Q HN 0.737 nan 8.270 nan 0.000 0.429 452 M N -0.713 118.748 119.600 -0.232 0.000 2.288 452 M HA -0.078 4.402 4.480 0.001 0.000 0.266 452 M C 1.856 177.971 176.300 -0.307 0.000 1.072 452 M CA 0.810 55.955 55.300 -0.257 0.000 1.132 452 M CB 0.046 32.492 32.600 -0.257 0.000 1.386 452 M HN 0.258 nan 8.290 nan 0.000 0.432 453 M N -0.060 119.292 119.600 -0.413 0.000 2.229 453 M HA -0.129 4.352 4.480 0.001 0.000 0.264 453 M C 1.983 178.154 176.300 -0.215 0.000 1.063 453 M CA 1.319 56.398 55.300 -0.369 0.000 1.114 453 M CB -1.210 30.978 32.600 -0.687 0.000 1.387 453 M HN 0.242 nan 8.290 nan 0.000 0.420 454 Q N 0.337 120.021 119.800 -0.194 0.000 2.096 454 Q HA -0.113 4.228 4.340 0.001 0.000 0.204 454 Q C 2.160 178.093 176.000 -0.112 0.000 0.982 454 Q CA 1.242 56.978 55.803 -0.112 0.000 0.850 454 Q CB -0.487 28.197 28.738 -0.090 0.000 0.901 454 Q HN 0.436 nan 8.270 nan 0.000 0.422 455 R N 0.356 120.766 120.500 -0.150 0.000 2.092 455 R HA 0.015 4.355 4.340 0.001 0.000 0.231 455 R C 2.347 178.536 176.300 -0.186 0.000 1.119 455 R CA 0.733 56.739 56.100 -0.158 0.000 0.970 455 R CB -0.697 29.495 30.300 -0.180 0.000 0.864 455 R HN 0.352 nan 8.270 nan 0.000 0.440 456 I N 0.663 121.098 120.570 -0.226 0.000 2.286 456 I HA -0.216 3.954 4.170 0.001 0.000 0.245 456 I C 2.524 178.571 176.117 -0.118 0.000 1.104 456 I CA 1.087 62.234 61.300 -0.255 0.000 1.397 456 I CB -0.247 37.546 38.000 -0.344 0.000 1.072 456 I HN 0.092 nan 8.210 nan 0.000 0.417 457 K N 1.207 121.571 120.400 -0.059 0.000 2.147 457 K HA -0.235 4.085 4.320 0.001 0.000 0.205 457 K C 2.122 178.712 176.600 -0.017 0.000 1.049 457 K CA 1.431 57.717 56.287 -0.002 0.000 0.936 457 K CB 0.138 32.652 32.500 0.023 0.000 0.722 457 K HN -0.024 nan 8.250 nan 0.000 0.446 458 K N -0.173 120.199 120.400 -0.047 0.000 2.099 458 K HA -0.017 4.303 4.320 0.001 0.000 0.203 458 K C 1.841 178.411 176.600 -0.051 0.000 1.047 458 K CA 1.842 58.103 56.287 -0.043 0.000 0.963 458 K CB -0.114 32.356 32.500 -0.049 0.000 0.759 458 K HN 0.257 nan 8.250 nan 0.000 0.451 459 T N -1.895 112.611 114.554 -0.080 0.000 3.044 459 T HA 0.151 4.502 4.350 0.001 0.000 0.255 459 T C 0.345 174.999 174.700 -0.077 0.000 1.073 459 T CA 0.086 62.136 62.100 -0.083 0.000 1.125 459 T CB 0.041 68.842 68.868 -0.112 0.000 0.908 459 T HN -0.032 nan 8.240 nan 0.000 0.480 460 E N 2.796 122.943 120.200 -0.087 0.000 2.674 460 E HA 0.189 4.539 4.350 0.001 0.000 0.240 460 E C 1.055 177.654 176.600 -0.001 0.000 1.213 460 E CA -0.023 56.347 56.400 -0.050 0.000 1.357 460 E CB 0.545 30.194 29.700 -0.085 0.000 1.467 460 E HN 0.702 nan 8.360 nan 0.000 0.448 461 T N -2.610 111.946 114.554 0.004 0.000 2.929 461 T HA -0.160 4.190 4.350 0.001 0.000 0.271 461 T C 1.599 176.328 174.700 0.047 0.000 1.085 461 T CA 0.922 63.036 62.100 0.024 0.000 1.125 461 T CB 0.154 69.031 68.868 0.015 0.000 0.874 461 T HN 0.229 nan 8.240 nan 0.000 0.494 462 E N 1.090 121.318 120.200 0.046 0.000 2.274 462 E HA 0.004 4.355 4.350 0.001 0.000 0.194 462 E C 0.055 176.718 176.600 0.106 0.000 0.996 462 E CA 0.429 56.866 56.400 0.062 0.000 0.840 462 E CB -0.001 29.724 29.700 0.042 0.000 0.772 462 E HN 0.453 nan 8.360 nan 0.000 0.491 463 T N 0.634 115.261 114.554 0.122 0.000 2.913 463 T HA 0.185 4.535 4.350 0.001 0.000 0.297 463 T C -0.137 174.737 174.700 0.289 0.000 1.029 463 T CA -0.176 62.054 62.100 0.218 0.000 1.104 463 T CB 1.381 70.353 68.868 0.174 0.000 0.964 463 T HN 0.125 nan 8.240 nan 0.000 0.532 464 S N 2.308 118.273 115.700 0.442 0.000 2.503 464 S HA 0.687 5.158 4.470 0.001 0.000 0.301 464 S C -0.963 173.863 174.600 0.377 0.000 1.087 464 S CA -1.031 57.353 58.200 0.307 0.000 1.042 464 S CB 1.244 64.534 63.200 0.149 0.000 1.043 464 S HN 0.477 nan 8.310 nan 0.000 0.489 465 L N 3.633 125.016 121.223 0.267 0.000 2.313 465 L HA 0.431 4.772 4.340 0.001 0.000 0.283 465 L C -0.001 176.970 176.870 0.168 0.000 1.013 465 L CA -0.396 54.607 54.840 0.272 0.000 0.816 465 L CB 1.098 43.341 42.059 0.306 0.000 1.236 465 L HN 1.002 nan 8.230 nan 0.000 0.419 466 H N 6.618 125.718 119.070 0.051 0.000 3.125 466 H HA 0.028 4.584 4.556 0.001 0.000 0.310 466 H C -1.850 173.479 175.328 0.003 0.000 0.980 466 H CA -0.675 55.370 56.048 -0.005 0.000 1.422 466 H CB 1.142 30.883 29.762 -0.035 0.000 1.432 466 H HN 0.522 nan 8.280 nan 0.000 0.577 467 P HA -0.203 nan 4.420 nan 0.000 0.216 467 P C 1.782 179.133 177.300 0.084 0.000 1.150 467 P CA 0.866 63.944 63.100 -0.038 0.000 0.843 467 P CB 0.157 31.773 31.700 -0.141 0.000 0.787 468 L N -1.384 120.011 121.223 0.287 0.000 2.141 468 L HA -0.098 4.242 4.340 0.001 0.000 0.209 468 L C 2.047 178.914 176.870 -0.005 0.000 1.094 468 L CA 1.666 56.592 54.840 0.143 0.000 0.763 468 L CB -0.939 41.202 42.059 0.136 0.000 0.908 468 L HN -0.113 nan 8.230 nan 0.000 0.437 469 L N -1.517 119.715 121.223 0.015 0.000 2.131 469 L HA -0.115 4.225 4.340 0.001 0.000 0.206 469 L C 2.544 179.264 176.870 -0.250 0.000 1.087 469 L CA 0.821 55.523 54.840 -0.231 0.000 0.767 469 L CB -0.657 41.373 42.059 -0.049 0.000 0.917 469 L HN 0.306 nan 8.230 nan 0.000 0.441 470 Q N 0.066 119.887 119.800 0.035 0.000 2.112 470 Q HA -0.236 4.104 4.340 0.001 0.000 0.206 470 Q C 2.214 178.226 176.000 0.021 0.000 0.987 470 Q CA 1.565 57.424 55.803 0.094 0.000 0.858 470 Q CB -0.003 28.788 28.738 0.089 0.000 0.905 470 Q HN 0.411 nan 8.270 nan 0.000 0.420 471 E N 0.312 120.495 120.200 -0.029 0.000 2.051 471 E HA -0.171 4.180 4.350 0.001 0.000 0.192 471 E C 2.012 178.552 176.600 -0.100 0.000 0.991 471 E CA 0.966 57.338 56.400 -0.047 0.000 0.799 471 E CB -0.126 29.548 29.700 -0.044 0.000 0.748 471 E HN 0.436 nan 8.360 nan 0.000 0.449 472 I N 0.180 120.634 120.570 -0.192 0.000 2.252 472 I HA -0.265 3.905 4.170 0.001 0.000 0.245 472 I C 2.059 178.077 176.117 -0.164 0.000 1.102 472 I CA 0.969 62.116 61.300 -0.255 0.000 1.385 472 I CB -0.258 37.563 38.000 -0.298 0.000 1.064 472 I HN 0.066 nan 8.210 nan 0.000 0.414 473 Y N 0.778 121.070 120.300 -0.013 0.000 2.509 473 Y HA -0.098 4.452 4.550 0.001 0.000 0.293 473 Y C 2.293 178.191 175.900 -0.004 0.000 1.133 473 Y CA 0.258 58.348 58.100 -0.016 0.000 1.283 473 Y CB -0.885 37.578 38.460 0.006 0.000 1.001 473 Y HN 0.088 nan 8.280 nan 0.000 0.555 474 K N 0.214 120.685 120.400 0.119 0.000 2.242 474 K HA -0.181 4.139 4.320 0.001 0.000 0.206 474 K C -0.386 176.263 176.600 0.081 0.000 1.045 474 K CA 1.656 57.990 56.287 0.079 0.000 0.930 474 K CB -0.009 32.514 32.500 0.038 0.000 0.726 474 K HN 0.290 nan 8.250 nan 0.000 0.462 475 D N 0.000 120.456 120.400 0.093 0.000 6.856 475 D HA 0.000 4.640 4.640 0.001 0.000 0.175 475 D CA 0.000 54.081 54.000 0.136 0.000 0.868 475 D CB 0.000 40.924 40.800 0.207 0.000 0.688 475 D HN 0.000 nan 8.370 nan 0.000 0.683