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 3etr_1_B DATA FIRST_RESID 224 DATA SEQUENCE PKQLRFEGER VTWIQASTLK ELLDLKAQHP EAKLVVGNTE IGIEMKFKNQ DATA SEQUENCE LFPMIICPAW IPELNAVEHG PEGISFGAAC ALSSVEKTLL EAVAKLPTQK DATA SEQUENCE TEVFRGVLEQ LRWFAGKQVK SVASLGGNII TASPISDLNP VFMASGTKLT DATA SEQUENCE IVSRGTRRTV PMDHTFFPSY RKTLLGPEEI LLSIEIPYSR EDEFFSAFKQ DATA SEQUENCE ASRREDDIAK VTCGMRVLFQ PGSMQVKELA LCYGGMADRT ISALKTTQKQ DATA SEQUENCE LSKFWNEKLL QDVCAGLAEE LSLSPDAPGG MIEFRRTLTL SFFFKFYLTV DATA SEQUENCE LKKLG 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 224 P HA 0.000 nan 4.420 nan 0.000 0.216 224 P C 0.000 177.331 177.300 0.052 0.000 1.155 224 P CA 0.000 63.028 63.100 -0.120 0.000 0.800 224 P CB 0.000 31.573 31.700 -0.212 0.000 0.726 225 K N 1.597 122.063 120.400 0.110 0.000 2.118 225 K HA 0.520 4.841 4.320 0.001 0.000 0.254 225 K C -0.087 176.658 176.600 0.242 0.000 0.961 225 K CA -0.784 55.586 56.287 0.138 0.000 0.876 225 K CB 2.406 34.954 32.500 0.080 0.000 1.077 225 K HN 0.496 nan 8.250 nan 0.000 0.440 226 Q N 2.894 122.790 119.800 0.159 0.000 2.330 226 Q HA 0.105 4.446 4.340 0.001 0.000 0.279 226 Q C -1.233 174.793 176.000 0.043 0.000 1.024 226 Q CA -0.024 55.846 55.803 0.113 0.000 0.900 226 Q CB 0.522 29.287 28.738 0.046 0.000 1.221 226 Q HN 0.583 nan 8.270 nan 0.000 0.396 227 L N 3.635 124.829 121.223 -0.050 0.000 2.342 227 L HA 0.641 4.982 4.340 0.001 0.000 0.271 227 L C -0.290 176.336 176.870 -0.407 0.000 1.008 227 L CA -0.893 53.802 54.840 -0.242 0.000 0.818 227 L CB 2.018 43.900 42.059 -0.294 0.000 1.296 227 L HN 0.664 nan 8.230 nan 0.000 0.427 228 R N 1.944 122.132 120.500 -0.520 0.000 2.476 228 R HA 0.607 4.948 4.340 0.001 0.000 0.305 228 R C -1.896 174.104 176.300 -0.500 0.000 0.965 228 R CA -0.395 55.478 56.100 -0.379 0.000 0.867 228 R CB 1.167 31.376 30.300 -0.151 0.000 1.176 228 R HN 0.425 nan 8.270 nan 0.000 0.447 229 F N 1.849 121.864 119.950 0.109 0.000 2.522 229 F HA 0.465 4.993 4.527 0.002 0.000 0.324 229 F C -0.033 175.811 175.800 0.073 0.000 1.077 229 F CA -0.861 57.169 58.000 0.051 0.000 0.944 229 F CB 2.228 41.202 39.000 -0.042 0.000 1.175 229 F HN 0.331 nan 8.300 nan 0.000 0.468 230 E N 0.757 121.088 120.200 0.219 0.000 2.246 230 E HA 0.535 4.885 4.350 0.001 0.000 0.266 230 E C -0.240 176.419 176.600 0.099 0.000 0.880 230 E CA -0.705 55.775 56.400 0.132 0.000 0.762 230 E CB 2.398 32.147 29.700 0.082 0.000 1.180 230 E HN 0.813 nan 8.360 nan 0.000 0.416 231 G N 1.332 110.182 108.800 0.083 0.000 2.971 231 G HA2 0.117 4.077 3.960 0.001 0.000 0.235 231 G HA3 0.117 4.077 3.960 0.001 0.000 0.235 231 G C 0.419 175.340 174.900 0.035 0.000 1.351 231 G CA -0.363 44.765 45.100 0.048 0.000 1.039 231 G HN 0.508 nan 8.290 nan 0.000 0.563 232 E N -0.526 119.686 120.200 0.021 0.000 2.153 232 E HA -0.063 4.287 4.350 0.001 0.000 0.194 232 E C 2.129 178.739 176.600 0.017 0.000 0.988 232 E CA 0.836 57.244 56.400 0.014 0.000 0.811 232 E CB 0.111 29.813 29.700 0.004 0.000 0.746 232 E HN 0.310 nan 8.360 nan 0.000 0.466 233 R N -0.511 120.003 120.500 0.024 0.000 2.513 233 R HA 0.214 4.555 4.340 0.001 0.000 0.245 233 R C -0.362 175.963 176.300 0.042 0.000 0.908 233 R CA 0.025 56.139 56.100 0.023 0.000 1.023 233 R CB 1.683 31.990 30.300 0.011 0.000 1.338 233 R HN -0.116 nan 8.270 nan 0.000 0.575 234 V N 1.283 121.237 119.914 0.067 0.000 2.656 234 V HA 0.351 4.472 4.120 0.001 0.000 0.307 234 V C -0.262 175.905 176.094 0.121 0.000 1.051 234 V CA -0.674 61.687 62.300 0.103 0.000 0.893 234 V CB 2.255 34.167 31.823 0.149 0.000 0.999 234 V HN 0.004 nan 8.190 nan 0.000 0.426 235 T N 4.299 118.916 114.554 0.105 0.000 2.824 235 T HA 0.433 4.783 4.350 0.001 0.000 0.280 235 T C -1.085 173.720 174.700 0.175 0.000 0.995 235 T CA -0.265 61.904 62.100 0.115 0.000 1.009 235 T CB 1.205 70.085 68.868 0.021 0.000 0.955 235 T HN 0.690 nan 8.240 nan 0.000 0.452 236 W N 5.216 126.535 121.300 0.030 0.000 2.683 236 W HA 0.586 5.247 4.660 0.001 0.000 0.329 236 W C -2.118 174.386 176.519 -0.026 0.000 1.037 236 W CA -1.331 56.041 57.345 0.045 0.000 1.232 236 W CB 0.732 30.293 29.460 0.168 0.000 1.390 236 W HN 0.494 nan 8.180 nan 0.000 0.465 237 I N 5.351 125.835 120.570 -0.143 0.000 2.389 237 I HA 0.067 4.237 4.170 0.001 0.000 0.288 237 I C -0.282 175.707 176.117 -0.213 0.000 0.999 237 I CA -0.786 60.444 61.300 -0.117 0.000 1.129 237 I CB 2.088 40.011 38.000 -0.127 0.000 1.288 237 I HN 0.298 nan 8.210 nan 0.000 0.444 238 Q N 5.255 124.998 119.800 -0.095 0.000 2.456 238 Q HA 0.473 4.814 4.340 0.001 0.000 0.234 238 Q C -0.313 175.545 176.000 -0.237 0.000 1.061 238 Q CA -0.307 55.350 55.803 -0.244 0.000 0.896 238 Q CB 1.144 29.667 28.738 -0.358 0.000 1.233 238 Q HN 0.740 nan 8.270 nan 0.000 0.506 239 A N 2.566 125.275 122.820 -0.184 0.000 2.450 239 A HA 0.314 4.635 4.320 0.001 0.000 0.255 239 A C 0.901 178.538 177.584 0.088 0.000 1.096 239 A CA 0.253 52.262 52.037 -0.047 0.000 0.778 239 A CB 0.329 19.295 19.000 -0.056 0.000 1.031 239 A HN 0.917 nan 8.150 nan 0.000 0.494 240 S N 1.314 117.126 115.700 0.186 0.000 2.503 240 S HA 0.190 4.661 4.470 0.001 0.000 0.217 240 S C 0.661 175.375 174.600 0.190 0.000 0.999 240 S CA 0.737 59.126 58.200 0.316 0.000 0.914 240 S CB 0.051 63.420 63.200 0.283 0.000 0.782 240 S HN 0.708 nan 8.310 nan 0.000 0.520 241 T N 1.082 115.704 114.554 0.112 0.000 2.933 241 T HA 0.472 4.823 4.350 0.001 0.000 0.305 241 T C 0.308 175.034 174.700 0.043 0.000 1.092 241 T CA -0.649 61.493 62.100 0.070 0.000 1.008 241 T CB 1.647 70.547 68.868 0.054 0.000 1.102 241 T HN 0.058 nan 8.240 nan 0.000 0.469 242 L N 4.055 125.297 121.223 0.031 0.000 2.043 242 L HA -0.085 4.256 4.340 0.001 0.000 0.212 242 L C 2.426 179.299 176.870 0.005 0.000 1.075 242 L CA 1.968 56.816 54.840 0.014 0.000 0.752 242 L CB -0.309 41.755 42.059 0.008 0.000 0.891 242 L HN 0.585 nan 8.230 nan 0.000 0.432 243 K N -0.304 120.100 120.400 0.007 0.000 2.057 243 K HA -0.196 4.125 4.320 0.001 0.000 0.207 243 K C 1.910 178.510 176.600 -0.000 0.000 1.049 243 K CA 1.865 58.153 56.287 0.001 0.000 0.931 243 K CB -0.940 31.561 32.500 0.003 0.000 0.714 243 K HN 0.494 nan 8.250 nan 0.000 0.440 244 E N 0.895 121.099 120.200 0.007 0.000 2.058 244 E HA -0.179 4.171 4.350 0.001 0.000 0.194 244 E C 2.013 178.610 176.600 -0.006 0.000 0.997 244 E CA 1.022 57.425 56.400 0.005 0.000 0.801 244 E CB -0.250 29.460 29.700 0.016 0.000 0.746 244 E HN 0.117 nan 8.360 nan 0.000 0.450 245 L N 1.048 122.265 121.223 -0.010 0.000 2.042 245 L HA -0.184 4.156 4.340 0.001 0.000 0.210 245 L C 1.988 178.843 176.870 -0.025 0.000 1.076 245 L CA 1.678 56.503 54.840 -0.025 0.000 0.749 245 L CB -0.353 41.690 42.059 -0.027 0.000 0.893 245 L HN 0.111 nan 8.230 nan 0.000 0.432 246 L N -1.139 120.071 121.223 -0.021 0.000 2.156 246 L HA -0.098 4.243 4.340 0.001 0.000 0.208 246 L C 2.216 179.068 176.870 -0.031 0.000 1.095 246 L CA 0.786 55.611 54.840 -0.025 0.000 0.770 246 L CB -0.945 41.101 42.059 -0.022 0.000 0.914 246 L HN 0.220 nan 8.230 nan 0.000 0.439 247 D N 0.739 121.123 120.400 -0.028 0.000 2.097 247 D HA -0.139 4.501 4.640 0.001 0.000 0.195 247 D C 2.438 178.708 176.300 -0.051 0.000 0.989 247 D CA 1.260 55.238 54.000 -0.037 0.000 0.827 247 D CB -0.118 40.667 40.800 -0.026 0.000 0.966 247 D HN 0.252 nan 8.370 nan 0.000 0.456 248 L N 0.321 121.530 121.223 -0.023 0.000 2.017 248 L HA -0.178 4.163 4.340 0.001 0.000 0.208 248 L C 2.415 179.279 176.870 -0.009 0.000 1.073 248 L CA 1.074 55.922 54.840 0.013 0.000 0.745 248 L CB -0.247 41.839 42.059 0.045 0.000 0.894 248 L HN -0.064 nan 8.230 nan 0.000 0.432 249 K N 0.138 120.524 120.400 -0.023 0.000 2.147 249 K HA -0.107 4.214 4.320 0.001 0.000 0.205 249 K C 2.041 178.608 176.600 -0.056 0.000 1.049 249 K CA 1.234 57.503 56.287 -0.029 0.000 0.936 249 K CB -0.211 32.268 32.500 -0.034 0.000 0.722 249 K HN 0.269 nan 8.250 nan 0.000 0.446 250 A N 0.374 123.151 122.820 -0.071 0.000 1.902 250 A HA -0.225 4.096 4.320 0.001 0.000 0.217 250 A C 2.013 179.511 177.584 -0.143 0.000 1.181 250 A CA 1.689 53.674 52.037 -0.085 0.000 0.623 250 A CB -0.465 18.493 19.000 -0.071 0.000 0.818 250 A HN 0.445 nan 8.150 nan 0.000 0.443 251 Q N -1.035 118.617 119.800 -0.246 0.000 2.096 251 Q HA -0.035 4.306 4.340 0.001 0.000 0.197 251 Q C -0.032 175.592 176.000 -0.628 0.000 0.964 251 Q CA 1.067 56.583 55.803 -0.478 0.000 0.838 251 Q CB 0.090 28.400 28.738 -0.713 0.000 0.906 251 Q HN 0.793 nan 8.270 nan 0.000 0.444 252 H N -0.331 118.724 119.070 -0.024 0.000 2.423 252 H HA 0.181 4.738 4.556 0.001 0.000 0.237 252 H C -2.039 173.270 175.328 -0.031 0.000 1.391 252 H CA -2.044 53.990 56.048 -0.023 0.000 1.453 252 H CB 0.744 30.491 29.762 -0.026 0.000 1.484 252 H HN 0.166 nan 8.280 nan 0.000 0.505 253 P HA -0.140 nan 4.420 nan 0.000 0.226 253 P C 1.223 178.530 177.300 0.011 0.000 1.153 253 P CA 0.978 64.078 63.100 0.000 0.000 0.777 253 P CB 0.550 32.241 31.700 -0.015 0.000 0.794 254 E N 0.598 120.821 120.200 0.039 0.000 2.250 254 E HA 0.065 4.416 4.350 0.001 0.000 0.192 254 E C 0.965 177.580 176.600 0.025 0.000 0.986 254 E CA 0.072 56.494 56.400 0.036 0.000 0.849 254 E CB -1.606 28.127 29.700 0.055 0.000 0.797 254 E HN 0.070 nan 8.360 nan 0.000 0.482 255 A N 1.502 124.342 122.820 0.032 0.000 2.622 255 A HA 0.006 4.327 4.320 0.001 0.000 0.235 255 A C 0.161 177.689 177.584 -0.094 0.000 1.013 255 A CA 0.381 52.406 52.037 -0.021 0.000 0.765 255 A CB -0.121 18.877 19.000 -0.003 0.000 0.921 255 A HN 0.074 nan 8.150 nan 0.000 0.506 256 K N 1.547 121.848 120.400 -0.166 0.000 2.159 256 K HA 0.619 4.939 4.320 0.001 0.000 0.266 256 K C -0.334 176.103 176.600 -0.271 0.000 0.975 256 K CA -0.289 55.828 56.287 -0.284 0.000 0.865 256 K CB 0.817 33.006 32.500 -0.518 0.000 1.087 256 K HN 0.586 nan 8.250 nan 0.000 0.446 257 L N 2.680 123.758 121.223 -0.242 0.000 2.421 257 L HA 0.582 4.923 4.340 0.001 0.000 0.263 257 L C -0.351 176.371 176.870 -0.247 0.000 1.122 257 L CA -1.225 53.471 54.840 -0.239 0.000 0.804 257 L CB 1.252 43.213 42.059 -0.164 0.000 1.150 257 L HN 0.193 nan 8.230 nan 0.000 0.457 258 V N 2.148 121.900 119.914 -0.270 0.000 2.733 258 V HA 0.307 4.427 4.120 0.001 0.000 0.306 258 V C 0.245 176.268 176.094 -0.118 0.000 1.084 258 V CA -0.328 61.862 62.300 -0.182 0.000 0.905 258 V CB 2.387 34.086 31.823 -0.206 0.000 1.010 258 V HN 0.636 nan 8.190 nan 0.000 0.424 259 V N 3.307 123.205 119.914 -0.028 0.000 3.669 259 V HA 0.285 4.406 4.120 0.001 0.000 0.203 259 V C 2.041 178.178 176.094 0.071 0.000 1.149 259 V CA 1.245 63.556 62.300 0.017 0.000 1.346 259 V CB -0.178 31.653 31.823 0.013 0.000 1.510 259 V HN 0.862 nan 8.190 nan 0.000 0.506 260 G N -0.547 108.295 108.800 0.069 0.000 2.623 260 G HA2 -0.130 3.831 3.960 0.001 0.000 0.214 260 G HA3 -0.130 3.831 3.960 0.001 0.000 0.214 260 G C 0.804 175.765 174.900 0.101 0.000 1.138 260 G CA 0.885 46.037 45.100 0.087 0.000 0.794 260 G HN 0.635 nan 8.290 nan 0.000 0.535 261 N N -0.585 118.173 118.700 0.096 0.000 2.828 261 N HA -0.235 4.506 4.740 0.001 0.000 0.248 261 N C 1.498 177.070 175.510 0.104 0.000 1.044 261 N CA 1.860 54.975 53.050 0.109 0.000 0.851 261 N CB -1.670 36.906 38.487 0.148 0.000 1.136 261 N HN 0.415 nan 8.380 nan 0.000 0.572 262 T N -4.068 110.544 114.554 0.095 0.000 3.113 262 T HA 0.014 4.365 4.350 0.001 0.000 0.263 262 T C 1.324 176.083 174.700 0.097 0.000 1.143 262 T CA 1.448 63.607 62.100 0.099 0.000 1.090 262 T CB 0.189 69.117 68.868 0.101 0.000 0.922 262 T HN 0.415 nan 8.240 nan 0.000 0.521 263 E N 0.486 120.740 120.200 0.090 0.000 2.279 263 E HA 0.220 4.571 4.350 0.001 0.000 0.199 263 E C 1.851 178.516 176.600 0.108 0.000 0.893 263 E CA -0.085 56.367 56.400 0.087 0.000 0.978 263 E CB -0.309 29.427 29.700 0.060 0.000 0.964 263 E HN 0.271 nan 8.360 nan 0.000 0.486 264 I N 1.527 122.151 120.570 0.090 0.000 2.286 264 I HA -0.064 4.107 4.170 0.001 0.000 0.248 264 I C 2.267 178.500 176.117 0.194 0.000 1.115 264 I CA 1.657 63.035 61.300 0.130 0.000 1.392 264 I CB -1.588 36.439 38.000 0.044 0.000 1.065 264 I HN 0.323 nan 8.210 nan 0.000 0.418 265 G N 0.933 109.829 108.800 0.161 0.000 2.448 265 G HA2 -0.182 3.779 3.960 0.001 0.000 0.219 265 G HA3 -0.182 3.779 3.960 0.001 0.000 0.219 265 G C 1.598 176.603 174.900 0.175 0.000 1.127 265 G CA 0.253 45.444 45.100 0.151 0.000 0.766 265 G HN 0.190 nan 8.290 nan 0.000 0.552 266 I N 1.024 121.730 120.570 0.227 0.000 2.233 266 I HA -0.010 4.161 4.170 0.001 0.000 0.243 266 I C 2.552 178.865 176.117 0.326 0.000 1.093 266 I CA 0.612 62.126 61.300 0.356 0.000 1.380 266 I CB -1.207 36.939 38.000 0.243 0.000 1.067 266 I HN 0.297 nan 8.210 nan 0.000 0.413 267 E N 0.129 120.474 120.200 0.243 0.000 2.051 267 E HA -0.212 4.138 4.350 0.001 0.000 0.192 267 E C 2.329 179.024 176.600 0.158 0.000 0.991 267 E CA 1.323 57.860 56.400 0.228 0.000 0.799 267 E CB -0.136 29.749 29.700 0.307 0.000 0.748 267 E HN 0.402 nan 8.360 nan 0.000 0.449 268 M N 0.442 120.137 119.600 0.159 0.000 2.099 268 M HA -0.158 4.323 4.480 0.001 0.000 0.262 268 M C 2.471 178.754 176.300 -0.028 0.000 1.067 268 M CA 1.354 56.680 55.300 0.045 0.000 1.124 268 M CB -0.197 32.463 32.600 0.099 0.000 1.353 268 M HN -0.059 nan 8.290 nan 0.000 0.410 269 K N 0.103 120.466 120.400 -0.063 0.000 2.025 269 K HA -0.102 4.219 4.320 0.001 0.000 0.207 269 K C 1.427 177.817 176.600 -0.349 0.000 1.049 269 K CA 1.587 57.699 56.287 -0.291 0.000 0.933 269 K CB 0.077 32.263 32.500 -0.523 0.000 0.714 269 K HN 0.185 nan 8.250 nan 0.000 0.438 270 F N -0.286 119.681 119.950 0.028 0.000 2.602 270 F HA 0.162 4.689 4.527 0.001 0.000 0.284 270 F C 1.922 177.735 175.800 0.022 0.000 1.111 270 F CA 0.109 58.124 58.000 0.025 0.000 1.405 270 F CB 0.432 39.452 39.000 0.032 0.000 1.121 270 F HN -0.072 nan 8.300 nan 0.000 0.603 271 K N 0.597 121.116 120.400 0.199 0.000 2.374 271 K HA 0.075 4.395 4.320 0.001 0.000 0.196 271 K C -0.060 176.566 176.600 0.043 0.000 1.023 271 K CA 0.439 56.797 56.287 0.118 0.000 1.103 271 K CB -0.345 32.230 32.500 0.124 0.000 0.848 271 K HN 0.045 nan 8.250 nan 0.000 0.528 272 N N 1.639 120.345 118.700 0.011 0.000 2.727 272 N HA -0.186 4.555 4.740 0.001 0.000 0.249 272 N C -1.128 174.316 175.510 -0.109 0.000 1.048 272 N CA 0.747 53.768 53.050 -0.050 0.000 0.714 272 N CB -1.409 37.055 38.487 -0.038 0.000 0.959 272 N HN 0.453 nan 8.380 nan 0.000 0.544 273 Q N 0.321 120.022 119.800 -0.164 0.000 2.327 273 Q HA 0.424 4.765 4.340 0.001 0.000 0.254 273 Q C 0.286 175.954 176.000 -0.553 0.000 0.952 273 Q CA -0.390 55.172 55.803 -0.403 0.000 0.884 273 Q CB 1.597 30.001 28.738 -0.555 0.000 1.224 273 Q HN 0.442 nan 8.270 nan 0.000 0.422 274 L N 2.478 123.343 121.223 -0.596 0.000 2.341 274 L HA 0.521 4.862 4.340 0.001 0.000 0.278 274 L C -1.585 174.930 176.870 -0.592 0.000 1.005 274 L CA -0.208 54.355 54.840 -0.462 0.000 0.818 274 L CB 0.928 42.869 42.059 -0.197 0.000 1.259 274 L HN 0.440 nan 8.230 nan 0.000 0.418 275 F N 6.020 125.980 119.950 0.016 0.000 2.434 275 F HA 0.445 4.973 4.527 0.001 0.000 0.367 275 F C -1.603 174.202 175.800 0.008 0.000 1.093 275 F CA -1.361 56.643 58.000 0.007 0.000 1.085 275 F CB 1.209 40.210 39.000 0.001 0.000 1.322 275 F HN 0.454 nan 8.300 nan 0.000 0.452 276 P HA -0.123 nan 4.420 nan 0.000 0.225 276 P C -0.026 177.307 177.300 0.056 0.000 1.148 276 P CA 1.096 64.239 63.100 0.071 0.000 0.779 276 P CB 0.211 31.934 31.700 0.039 0.000 0.780 277 M N -0.694 118.939 119.600 0.055 0.000 2.183 277 M HA 0.421 4.902 4.480 0.001 0.000 0.277 277 M C -1.919 174.350 176.300 -0.051 0.000 0.995 277 M CA -0.488 54.798 55.300 -0.023 0.000 0.969 277 M CB 1.407 33.947 32.600 -0.100 0.000 1.659 277 M HN -0.347 nan 8.290 nan 0.000 0.462 278 I N 5.735 126.240 120.570 -0.108 0.000 2.465 278 I HA 0.518 4.689 4.170 0.001 0.000 0.291 278 I C -1.131 174.707 176.117 -0.465 0.000 1.014 278 I CA -0.624 60.511 61.300 -0.275 0.000 1.093 278 I CB 2.067 39.896 38.000 -0.286 0.000 1.267 278 I HN 0.717 nan 8.210 nan 0.000 0.431 279 I N 5.935 126.235 120.570 -0.450 0.000 2.362 279 I HA 0.268 4.438 4.170 0.001 0.000 0.289 279 I C -0.366 175.410 176.117 -0.569 0.000 0.994 279 I CA -0.450 60.572 61.300 -0.463 0.000 1.158 279 I CB 1.606 39.457 38.000 -0.247 0.000 1.315 279 I HN 0.528 nan 8.210 nan 0.000 0.451 280 C N 9.394 128.273 119.300 -0.701 0.000 2.265 280 C HA 0.521 4.982 4.460 0.001 0.000 0.332 280 C C -1.554 173.262 174.990 -0.291 0.000 1.248 280 C CA -1.429 57.287 59.018 -0.503 0.000 1.727 280 C CB 0.306 27.774 27.740 -0.455 0.000 2.348 280 C HN 0.630 nan 8.230 nan 0.000 0.519 281 P HA 0.195 nan 4.420 nan 0.000 0.269 281 P C 0.794 178.079 177.300 -0.026 0.000 1.478 281 P CA 0.269 63.309 63.100 -0.101 0.000 1.045 281 P CB 0.237 31.891 31.700 -0.077 0.000 1.512 282 A N -0.439 122.357 122.820 -0.040 0.000 1.972 282 A HA -0.117 4.204 4.320 0.001 0.000 0.219 282 A C 1.574 179.310 177.584 0.252 0.000 1.169 282 A CA 0.936 53.017 52.037 0.074 0.000 0.635 282 A CB -1.462 17.582 19.000 0.075 0.000 0.810 282 A HN 0.178 nan 8.150 nan 0.000 0.446 283 W N 0.057 121.390 121.300 0.056 0.000 2.699 283 W HA 0.218 4.879 4.660 0.001 0.000 0.249 283 W C 0.314 176.850 176.519 0.028 0.000 1.280 283 W CA -0.710 56.663 57.345 0.047 0.000 1.345 283 W CB -0.806 28.688 29.460 0.056 0.000 1.128 283 W HN 0.121 nan 8.180 nan 0.000 0.642 284 I N 4.400 125.113 120.570 0.238 0.000 2.436 284 I HA 0.030 4.201 4.170 0.001 0.000 0.289 284 I C -1.490 174.683 176.117 0.094 0.000 1.083 284 I CA -1.604 59.779 61.300 0.139 0.000 1.372 284 I CB 0.399 38.450 38.000 0.085 0.000 1.408 284 I HN -0.462 nan 8.210 nan 0.000 0.516 285 P HA 0.142 nan 4.420 nan 0.000 0.272 285 P C -0.870 176.447 177.300 0.027 0.000 1.223 285 P CA -0.096 63.029 63.100 0.042 0.000 0.784 285 P CB 0.603 32.318 31.700 0.026 0.000 0.923 286 E N 0.420 120.629 120.200 0.014 0.000 7.527 286 E HA -0.140 4.211 4.350 0.001 0.000 0.372 286 E C 0.264 176.871 176.600 0.011 0.000 0.613 286 E CA 0.164 56.566 56.400 0.002 0.000 1.157 286 E CB -1.166 28.536 29.700 0.003 0.000 0.937 286 E HN 0.523 nan 8.360 nan 0.000 0.262 287 L N 0.440 121.666 121.223 0.004 0.000 2.962 287 L HA -0.331 4.010 4.340 0.001 0.000 0.424 287 L C 1.066 177.956 176.870 0.033 0.000 0.702 287 L CA 1.607 56.458 54.840 0.017 0.000 3.054 287 L CB -0.903 41.170 42.059 0.023 0.000 0.739 287 L HN 0.731 nan 8.230 nan 0.000 0.730 288 N N -0.331 118.391 118.700 0.037 0.000 2.166 288 N HA 0.277 5.018 4.740 0.001 0.000 0.213 288 N C 0.513 176.042 175.510 0.032 0.000 1.222 288 N CA 0.744 53.823 53.050 0.049 0.000 0.900 288 N CB 0.912 39.435 38.487 0.061 0.000 1.055 288 N HN 0.332 nan 8.380 nan 0.000 0.515 289 A N 1.251 124.074 122.820 0.005 0.000 2.425 289 A HA 0.388 4.709 4.320 0.001 0.000 0.249 289 A C 0.215 177.753 177.584 -0.077 0.000 1.084 289 A CA 0.089 52.109 52.037 -0.028 0.000 0.781 289 A CB 0.549 19.524 19.000 -0.041 0.000 1.019 289 A HN -0.046 nan 8.150 nan 0.000 0.490 290 V N 3.464 123.308 119.914 -0.116 0.000 2.334 290 V HA 0.324 4.445 4.120 0.001 0.000 0.281 290 V C -0.171 175.753 176.094 -0.283 0.000 1.016 290 V CA -0.225 61.902 62.300 -0.288 0.000 0.832 290 V CB 0.922 32.613 31.823 -0.219 0.000 0.999 290 V HN 0.983 nan 8.190 nan 0.000 0.439 291 E N 3.766 123.724 120.200 -0.403 0.000 2.191 291 E HA 0.436 4.787 4.350 0.001 0.000 0.263 291 E C -0.913 175.468 176.600 -0.364 0.000 0.881 291 E CA -0.689 55.555 56.400 -0.259 0.000 0.757 291 E CB 1.454 31.053 29.700 -0.169 0.000 1.147 291 E HN 0.685 nan 8.360 nan 0.000 0.414 292 H N 1.933 120.913 119.070 -0.150 0.000 2.620 292 H HA 0.399 4.956 4.556 0.001 0.000 0.313 292 H C 0.199 175.510 175.328 -0.029 0.000 1.075 292 H CA -0.282 55.716 56.048 -0.082 0.000 1.397 292 H CB 1.546 31.289 29.762 -0.031 0.000 1.446 292 H HN 0.658 nan 8.280 nan 0.000 0.493 293 G N 2.398 111.249 108.800 0.085 0.000 3.042 293 G HA2 0.232 4.192 3.960 0.001 0.000 0.278 293 G HA3 0.232 4.192 3.960 0.001 0.000 0.278 293 G C -1.800 173.203 174.900 0.171 0.000 1.371 293 G CA -1.154 43.992 45.100 0.077 0.000 1.009 293 G HN 0.309 nan 8.290 nan 0.000 0.523 294 P HA 0.091 nan 4.420 nan 0.000 0.231 294 P C 0.723 178.154 177.300 0.218 0.000 1.168 294 P CA 0.781 63.965 63.100 0.139 0.000 0.779 294 P CB 0.651 32.386 31.700 0.059 0.000 0.844 295 E N -0.212 120.086 120.200 0.164 0.000 2.415 295 E HA 0.282 4.632 4.350 0.001 0.000 0.197 295 E C 1.290 177.920 176.600 0.050 0.000 1.007 295 E CA 0.514 56.991 56.400 0.128 0.000 0.890 295 E CB 0.584 30.297 29.700 0.021 0.000 0.891 295 E HN 0.289 nan 8.360 nan 0.000 0.496 296 G N 0.217 108.947 108.800 -0.117 0.000 2.317 296 G HA2 0.309 4.270 3.960 0.001 0.000 0.293 296 G HA3 0.309 4.270 3.960 0.001 0.000 0.293 296 G C -1.517 173.144 174.900 -0.398 0.000 1.287 296 G CA -0.968 43.801 45.100 -0.551 0.000 0.850 296 G HN -0.019 nan 8.290 nan 0.000 0.515 297 I N 1.373 121.693 120.570 -0.417 0.000 2.339 297 I HA 0.507 4.678 4.170 0.001 0.000 0.290 297 I C 0.335 176.102 176.117 -0.584 0.000 0.994 297 I CA -0.670 60.273 61.300 -0.594 0.000 1.191 297 I CB 1.752 39.287 38.000 -0.775 0.000 1.343 297 I HN 0.393 nan 8.210 nan 0.000 0.458 298 S N 6.512 121.831 115.700 -0.634 0.000 2.462 298 S HA 0.658 5.128 4.470 0.001 0.000 0.294 298 S C -0.920 173.313 174.600 -0.612 0.000 1.144 298 S CA -0.383 57.554 58.200 -0.438 0.000 1.088 298 S CB 0.398 63.429 63.200 -0.282 0.000 1.009 298 S HN 0.329 nan 8.310 nan 0.000 0.484 299 F N 2.624 122.451 119.950 -0.205 0.000 2.467 299 F HA 0.530 5.058 4.527 0.002 0.000 0.336 299 F C 1.213 176.933 175.800 -0.133 0.000 1.123 299 F CA -0.671 57.229 58.000 -0.167 0.000 0.964 299 F CB 1.430 40.330 39.000 -0.167 0.000 1.136 299 F HN 0.746 nan 8.300 nan 0.000 0.447 300 G N 0.930 109.763 108.800 0.055 0.000 2.562 300 G HA2 0.282 4.243 3.960 0.001 0.000 0.233 300 G HA3 0.282 4.243 3.960 0.001 0.000 0.233 300 G C 0.821 175.745 174.900 0.039 0.000 1.266 300 G CA 0.054 45.171 45.100 0.029 0.000 0.852 300 G HN 0.947 nan 8.290 nan 0.000 0.581 301 A N 1.452 124.277 122.820 0.009 0.000 2.066 301 A HA 0.281 4.601 4.320 0.001 0.000 0.218 301 A C 2.465 180.057 177.584 0.012 0.000 1.157 301 A CA 1.948 53.985 52.037 0.001 0.000 0.670 301 A CB -0.171 18.823 19.000 -0.009 0.000 0.804 301 A HN 1.295 nan 8.150 nan 0.000 0.453 302 A N -1.435 121.400 122.820 0.024 0.000 2.218 302 A HA 0.243 4.564 4.320 0.001 0.000 0.209 302 A C 0.887 178.495 177.584 0.039 0.000 1.168 302 A CA 0.018 52.075 52.037 0.032 0.000 0.804 302 A CB -0.848 18.178 19.000 0.044 0.000 0.834 302 A HN 0.444 nan 8.150 nan 0.000 0.482 303 C N 1.556 120.881 119.300 0.042 0.000 2.596 303 C HA 0.410 4.871 4.460 0.001 0.000 0.414 303 C C 1.361 176.348 174.990 -0.006 0.000 1.396 303 C CA -0.415 58.627 59.018 0.041 0.000 1.698 303 C CB -1.031 26.761 27.740 0.087 0.000 2.572 303 C HN 0.635 nan 8.230 nan 0.000 0.604 304 A N 4.297 127.115 122.820 -0.003 0.000 2.425 304 A HA 0.393 4.714 4.320 0.001 0.000 0.249 304 A C 1.072 178.605 177.584 -0.084 0.000 1.084 304 A CA -0.400 51.624 52.037 -0.021 0.000 0.781 304 A CB 0.148 19.151 19.000 0.003 0.000 1.019 304 A HN 0.955 nan 8.150 nan 0.000 0.490 305 L N 2.179 123.335 121.223 -0.112 0.000 2.187 305 L HA -0.229 4.112 4.340 0.001 0.000 0.213 305 L C 2.759 179.521 176.870 -0.180 0.000 1.100 305 L CA 1.695 56.411 54.840 -0.206 0.000 0.765 305 L CB -0.562 41.322 42.059 -0.292 0.000 0.904 305 L HN 0.955 nan 8.230 nan 0.000 0.437 306 S N -1.323 114.317 115.700 -0.099 0.000 2.382 306 S HA -0.159 4.311 4.470 0.001 0.000 0.228 306 S C 2.073 176.637 174.600 -0.061 0.000 1.027 306 S CA 1.382 59.542 58.200 -0.065 0.000 0.991 306 S CB -0.379 62.809 63.200 -0.020 0.000 0.823 306 S HN 0.363 nan 8.310 nan 0.000 0.469 307 S N 1.708 117.376 115.700 -0.052 0.000 2.345 307 S HA 0.015 4.486 4.470 0.001 0.000 0.219 307 S C 2.085 176.659 174.600 -0.043 0.000 1.031 307 S CA 1.039 59.234 58.200 -0.009 0.000 0.984 307 S CB -0.752 62.471 63.200 0.039 0.000 0.874 307 S HN 0.407 nan 8.310 nan 0.000 0.451 308 V N 2.233 121.997 119.914 -0.250 0.000 2.250 308 V HA -0.317 3.804 4.120 0.001 0.000 0.253 308 V C 2.493 178.380 176.094 -0.345 0.000 1.065 308 V CA 2.385 64.293 62.300 -0.653 0.000 1.039 308 V CB -0.761 30.582 31.823 -0.800 0.000 0.647 308 V HN 0.543 nan 8.190 nan 0.000 0.446 309 E N 0.070 120.130 120.200 -0.234 0.000 2.085 309 E HA -0.291 4.060 4.350 0.001 0.000 0.194 309 E C 2.373 178.929 176.600 -0.073 0.000 0.994 309 E CA 1.756 58.066 56.400 -0.149 0.000 0.801 309 E CB -0.159 29.465 29.700 -0.128 0.000 0.743 309 E HN 0.628 nan 8.360 nan 0.000 0.453 310 K N -0.213 120.163 120.400 -0.040 0.000 2.057 310 K HA -0.116 4.204 4.320 0.001 0.000 0.206 310 K C 2.007 178.622 176.600 0.024 0.000 1.050 310 K CA 1.818 58.105 56.287 0.000 0.000 0.935 310 K CB -0.151 32.357 32.500 0.013 0.000 0.715 310 K HN 0.063 nan 8.250 nan 0.000 0.439 311 T N 1.979 116.569 114.554 0.060 0.000 2.746 311 T HA -0.113 4.238 4.350 0.001 0.000 0.267 311 T C 1.756 176.476 174.700 0.034 0.000 1.039 311 T CA 1.017 63.179 62.100 0.103 0.000 1.142 311 T CB -0.091 68.932 68.868 0.258 0.000 0.866 311 T HN 0.059 nan 8.240 nan 0.000 0.444 312 L N 0.662 121.867 121.223 -0.029 0.000 2.056 312 L HA 0.095 4.436 4.340 0.001 0.000 0.207 312 L C 2.331 179.184 176.870 -0.030 0.000 1.078 312 L CA 1.316 56.075 54.840 -0.135 0.000 0.749 312 L CB -1.135 40.823 42.059 -0.168 0.000 0.901 312 L HN 0.262 nan 8.230 nan 0.000 0.433 313 L N -0.940 120.279 121.223 -0.005 0.000 2.042 313 L HA -0.249 4.092 4.340 0.001 0.000 0.210 313 L C 2.462 179.356 176.870 0.041 0.000 1.076 313 L CA 1.283 56.136 54.840 0.023 0.000 0.749 313 L CB -0.507 41.561 42.059 0.014 0.000 0.893 313 L HN 0.345 nan 8.230 nan 0.000 0.432 314 E N -0.062 120.161 120.200 0.037 0.000 2.077 314 E HA -0.227 4.124 4.350 0.001 0.000 0.193 314 E C 2.331 178.973 176.600 0.071 0.000 0.989 314 E CA 1.116 57.544 56.400 0.047 0.000 0.800 314 E CB -0.198 29.529 29.700 0.044 0.000 0.746 314 E HN 0.522 nan 8.360 nan 0.000 0.452 315 A N 0.937 123.809 122.820 0.086 0.000 1.902 315 A HA -0.155 4.166 4.320 0.001 0.000 0.217 315 A C 2.490 180.205 177.584 0.219 0.000 1.181 315 A CA 1.233 53.370 52.037 0.167 0.000 0.623 315 A CB -0.609 18.461 19.000 0.117 0.000 0.818 315 A HN 0.116 nan 8.150 nan 0.000 0.443 316 V N -0.337 119.690 119.914 0.188 0.000 2.307 316 V HA -0.191 3.930 4.120 0.001 0.000 0.245 316 V C 3.016 179.174 176.094 0.105 0.000 1.045 316 V CA 1.830 64.230 62.300 0.168 0.000 1.024 316 V CB -1.122 30.783 31.823 0.136 0.000 0.651 316 V HN 0.599 nan 8.190 nan 0.000 0.449 317 A N -0.464 122.403 122.820 0.079 0.000 2.015 317 A HA -0.188 4.133 4.320 0.001 0.000 0.219 317 A C 2.180 179.795 177.584 0.051 0.000 1.163 317 A CA 1.892 53.962 52.037 0.055 0.000 0.646 317 A CB -0.268 18.757 19.000 0.042 0.000 0.806 317 A HN 0.528 nan 8.150 nan 0.000 0.448 318 K N -1.111 119.327 120.400 0.063 0.000 2.313 318 K HA 0.370 4.691 4.320 0.001 0.000 0.197 318 K C 0.378 177.006 176.600 0.048 0.000 1.061 318 K CA 0.160 56.475 56.287 0.047 0.000 0.980 318 K CB 0.045 32.568 32.500 0.039 0.000 0.888 318 K HN 0.392 nan 8.250 nan 0.000 0.502 319 L N 1.774 123.045 121.223 0.079 0.000 2.416 319 L HA 0.338 4.679 4.340 0.001 0.000 0.262 319 L C -2.100 174.793 176.870 0.037 0.000 1.093 319 L CA -2.453 52.420 54.840 0.056 0.000 0.801 319 L CB 0.277 42.394 42.059 0.096 0.000 1.191 319 L HN -0.115 nan 8.230 nan 0.000 0.459 320 P HA 0.010 nan 4.420 nan 0.000 0.265 320 P C 0.559 177.865 177.300 0.011 0.000 1.193 320 P CA 0.056 63.156 63.100 -0.000 0.000 0.765 320 P CB 0.420 32.105 31.700 -0.027 0.000 0.823 321 T N 1.046 115.613 114.554 0.022 0.000 2.714 321 T HA -0.264 4.086 4.350 0.001 0.000 0.268 321 T C 1.564 176.274 174.700 0.016 0.000 1.036 321 T CA 1.762 63.881 62.100 0.031 0.000 1.148 321 T CB -0.357 68.536 68.868 0.041 0.000 0.856 321 T HN 0.459 nan 8.240 nan 0.000 0.462 322 Q N 0.547 120.345 119.800 -0.002 0.000 2.378 322 Q HA 0.110 4.451 4.340 0.001 0.000 0.205 322 Q C 1.931 177.881 176.000 -0.083 0.000 0.954 322 Q CA 1.175 56.958 55.803 -0.034 0.000 0.901 322 Q CB -0.007 28.709 28.738 -0.038 0.000 0.981 322 Q HN 0.402 nan 8.270 nan 0.000 0.483 323 K N -1.316 119.038 120.400 -0.077 0.000 2.356 323 K HA 0.057 4.378 4.320 0.001 0.000 0.195 323 K C 0.873 177.377 176.600 -0.159 0.000 1.037 323 K CA 1.182 57.412 56.287 -0.094 0.000 1.014 323 K CB 0.631 33.058 32.500 -0.122 0.000 0.815 323 K HN 0.269 nan 8.250 nan 0.000 0.507 324 T N -2.040 112.427 114.554 -0.145 0.000 3.174 324 T HA 0.182 4.533 4.350 0.001 0.000 0.269 324 T C 0.989 175.574 174.700 -0.191 0.000 1.017 324 T CA -0.339 61.618 62.100 -0.237 0.000 0.899 324 T CB 0.391 69.308 68.868 0.081 0.000 1.077 324 T HN -0.081 nan 8.240 nan 0.000 0.552 325 E N 1.469 121.571 120.200 -0.163 0.000 2.070 325 E HA -0.105 4.246 4.350 0.001 0.000 0.197 325 E C 2.149 178.671 176.600 -0.130 0.000 1.004 325 E CA 1.227 57.596 56.400 -0.052 0.000 0.805 325 E CB -0.303 29.407 29.700 0.015 0.000 0.744 325 E HN 0.476 nan 8.360 nan 0.000 0.451 326 V N 1.002 120.680 119.914 -0.393 0.000 2.379 326 V HA -0.194 3.926 4.120 0.001 0.000 0.245 326 V C 2.175 178.094 176.094 -0.292 0.000 1.044 326 V CA 1.261 63.153 62.300 -0.680 0.000 1.036 326 V CB -0.624 30.797 31.823 -0.670 0.000 0.664 326 V HN 0.081 nan 8.190 nan 0.000 0.453 327 F N 0.968 120.808 119.950 -0.183 0.000 2.161 327 F HA -0.130 4.398 4.527 0.001 0.000 0.300 327 F C 2.536 178.283 175.800 -0.087 0.000 1.089 327 F CA 1.182 59.122 58.000 -0.101 0.000 1.282 327 F CB -1.023 37.960 39.000 -0.029 0.000 1.010 327 F HN 0.099 nan 8.300 nan 0.000 0.485 328 R N -0.400 120.165 120.500 0.108 0.000 2.148 328 R HA -0.007 4.334 4.340 0.001 0.000 0.223 328 R C 2.529 178.831 176.300 0.003 0.000 1.088 328 R CA 0.882 57.013 56.100 0.051 0.000 0.985 328 R CB -0.784 29.544 30.300 0.048 0.000 0.880 328 R HN 0.360 nan 8.270 nan 0.000 0.451 329 G N 0.125 108.934 108.800 0.016 0.000 2.408 329 G HA2 -0.148 3.812 3.960 0.001 0.000 0.215 329 G HA3 -0.148 3.812 3.960 0.001 0.000 0.215 329 G C 1.413 176.282 174.900 -0.052 0.000 1.156 329 G CA 0.235 45.351 45.100 0.028 0.000 0.793 329 G HN 0.071 nan 8.290 nan 0.000 0.535 330 V N 1.219 121.086 119.914 -0.079 0.000 2.252 330 V HA -0.222 3.898 4.120 0.001 0.000 0.249 330 V C 2.939 178.966 176.094 -0.111 0.000 1.056 330 V CA 1.763 63.995 62.300 -0.114 0.000 1.022 330 V CB -0.555 31.231 31.823 -0.063 0.000 0.641 330 V HN 0.353 nan 8.190 nan 0.000 0.445 331 L N -0.516 120.664 121.223 -0.072 0.000 2.012 331 L HA -0.189 4.151 4.340 0.001 0.000 0.210 331 L C 2.770 179.588 176.870 -0.086 0.000 1.073 331 L CA 1.523 56.319 54.840 -0.072 0.000 0.748 331 L CB -0.704 41.336 42.059 -0.032 0.000 0.891 331 L HN 0.335 nan 8.230 nan 0.000 0.431 332 E N -0.111 120.027 120.200 -0.103 0.000 2.118 332 E HA -0.211 4.140 4.350 0.001 0.000 0.195 332 E C 2.250 178.766 176.600 -0.141 0.000 0.992 332 E CA 1.017 57.325 56.400 -0.153 0.000 0.804 332 E CB -0.137 29.440 29.700 -0.205 0.000 0.741 332 E HN 0.526 nan 8.360 nan 0.000 0.458 333 Q N -0.145 119.592 119.800 -0.106 0.000 2.230 333 Q HA 0.007 4.348 4.340 0.001 0.000 0.202 333 Q C 2.376 178.430 176.000 0.089 0.000 0.963 333 Q CA 0.496 56.282 55.803 -0.028 0.000 0.866 333 Q CB -0.018 28.693 28.738 -0.045 0.000 0.931 333 Q HN 0.343 nan 8.270 nan 0.000 0.452 334 L N 0.148 121.351 121.223 -0.033 0.000 2.395 334 L HA -0.018 4.323 4.340 0.001 0.000 0.218 334 L C 2.571 179.484 176.870 0.073 0.000 1.130 334 L CA 0.243 55.033 54.840 -0.083 0.000 0.826 334 L CB -0.274 41.644 42.059 -0.236 0.000 0.941 334 L HN 0.148 nan 8.230 nan 0.000 0.451 335 R N 0.458 120.985 120.500 0.045 0.000 2.103 335 R HA -0.195 4.146 4.340 0.001 0.000 0.234 335 R C 0.261 176.752 176.300 0.318 0.000 1.132 335 R CA 1.682 57.824 56.100 0.071 0.000 0.925 335 R CB -0.004 30.203 30.300 -0.155 0.000 0.842 335 R HN 0.259 nan 8.270 nan 0.000 0.430 336 W N 0.055 121.422 121.300 0.111 0.000 1.843 336 W HA 0.259 4.921 4.660 0.003 0.000 0.309 336 W C -1.113 175.493 176.519 0.145 0.000 0.773 336 W CA -1.140 56.268 57.345 0.105 0.000 2.405 336 W CB -0.758 28.746 29.460 0.073 0.000 2.324 336 W HN -0.002 nan 8.180 nan 0.000 0.517 337 F N 1.648 121.707 119.950 0.181 0.000 2.361 337 F HA 0.608 5.135 4.527 0.001 0.000 0.364 337 F C 1.023 176.873 175.800 0.083 0.000 1.117 337 F CA 0.142 58.204 58.000 0.103 0.000 1.071 337 F CB 0.635 39.668 39.000 0.055 0.000 1.188 337 F HN 0.267 nan 8.300 nan 0.000 0.464 338 A N 3.812 126.699 122.820 0.112 0.000 5.391 338 A HA 0.055 4.375 4.320 0.001 0.000 0.315 338 A C 0.603 178.269 177.584 0.138 0.000 1.874 338 A CA 1.030 53.138 52.037 0.119 0.000 0.714 338 A CB -2.004 17.109 19.000 0.187 0.000 1.335 338 A HN 1.791 nan 8.150 nan 0.000 0.382 339 G N -3.535 105.351 108.800 0.144 0.000 2.663 339 G HA2 0.542 4.502 3.960 0.001 0.000 0.299 339 G HA3 0.542 4.502 3.960 0.001 0.000 0.299 339 G C 0.112 175.072 174.900 0.099 0.000 1.372 339 G CA 0.424 45.586 45.100 0.103 0.000 0.781 339 G HN 0.695 nan 8.290 nan 0.000 0.491 340 K N -0.560 119.882 120.400 0.071 0.000 2.147 340 K HA -0.105 4.216 4.320 0.001 0.000 0.205 340 K C 2.460 179.093 176.600 0.056 0.000 1.049 340 K CA 1.368 57.690 56.287 0.058 0.000 0.936 340 K CB -0.000 32.526 32.500 0.044 0.000 0.722 340 K HN 0.427 nan 8.250 nan 0.000 0.446 341 Q N 0.302 120.137 119.800 0.058 0.000 2.079 341 Q HA -0.071 4.270 4.340 0.001 0.000 0.200 341 Q C 2.186 178.227 176.000 0.067 0.000 0.974 341 Q CA 0.969 56.805 55.803 0.056 0.000 0.840 341 Q CB -0.164 28.605 28.738 0.051 0.000 0.898 341 Q HN 0.018 nan 8.270 nan 0.000 0.430 342 V N 0.824 120.790 119.914 0.086 0.000 2.323 342 V HA -0.200 3.921 4.120 0.001 0.000 0.244 342 V C 1.920 178.081 176.094 0.111 0.000 1.041 342 V CA 1.585 63.950 62.300 0.109 0.000 1.025 342 V CB -0.393 31.513 31.823 0.138 0.000 0.656 342 V HN 0.293 nan 8.190 nan 0.000 0.451 343 K N 0.190 120.652 120.400 0.104 0.000 2.209 343 K HA -0.100 4.221 4.320 0.001 0.000 0.204 343 K C 2.239 178.851 176.600 0.019 0.000 1.048 343 K CA 1.480 57.794 56.287 0.044 0.000 0.940 343 K CB -0.233 32.275 32.500 0.013 0.000 0.729 343 K HN 0.376 nan 8.250 nan 0.000 0.451 344 S N 0.564 116.286 115.700 0.037 0.000 2.481 344 S HA -0.062 4.409 4.470 0.001 0.000 0.231 344 S C 1.858 176.483 174.600 0.042 0.000 0.996 344 S CA 1.112 59.332 58.200 0.033 0.000 0.942 344 S CB 0.171 63.393 63.200 0.038 0.000 0.768 344 S HN 0.329 nan 8.310 nan 0.000 0.520 345 V N -2.503 117.442 119.914 0.053 0.000 3.431 345 V HA 0.589 4.709 4.120 0.001 0.000 0.255 345 V C 0.633 176.766 176.094 0.064 0.000 1.403 345 V CA 0.061 62.398 62.300 0.063 0.000 1.101 345 V CB -0.584 31.282 31.823 0.071 0.000 0.891 345 V HN 0.231 nan 8.190 nan 0.000 0.446 346 A N 2.895 125.757 122.820 0.071 0.000 2.522 346 A HA 0.556 4.877 4.320 0.001 0.000 0.256 346 A C 0.769 178.379 177.584 0.043 0.000 1.086 346 A CA 0.804 52.888 52.037 0.079 0.000 0.763 346 A CB -0.503 18.573 19.000 0.128 0.000 1.024 346 A HN 1.119 nan 8.150 nan 0.000 0.502 347 S N 3.101 118.828 115.700 0.044 0.000 2.632 347 S HA 0.423 4.894 4.470 0.001 0.000 0.271 347 S C 1.174 175.788 174.600 0.023 0.000 1.260 347 S CA -0.686 57.527 58.200 0.022 0.000 1.010 347 S CB 0.861 64.077 63.200 0.026 0.000 0.965 347 S HN 0.663 nan 8.310 nan 0.000 0.534 348 L N 1.623 122.842 121.223 -0.007 0.000 1.955 348 L HA -0.061 4.280 4.340 0.001 0.000 0.213 348 L C 2.692 179.593 176.870 0.051 0.000 1.072 348 L CA 2.173 57.014 54.840 0.001 0.000 0.755 348 L CB -1.392 40.628 42.059 -0.064 0.000 0.888 348 L HN 1.042 nan 8.230 nan 0.000 0.432 349 G N -1.059 107.757 108.800 0.026 0.000 2.469 349 G HA2 -0.282 3.679 3.960 0.001 0.000 0.219 349 G HA3 -0.282 3.679 3.960 0.001 0.000 0.219 349 G C 1.441 176.381 174.900 0.067 0.000 1.150 349 G CA 0.835 45.959 45.100 0.040 0.000 0.763 349 G HN 0.580 nan 8.290 nan 0.000 0.561 350 G N 0.696 109.529 108.800 0.056 0.000 2.418 350 G HA2 -0.291 3.670 3.960 0.001 0.000 0.217 350 G HA3 -0.291 3.670 3.960 0.001 0.000 0.217 350 G C 1.638 176.594 174.900 0.093 0.000 1.158 350 G CA 1.212 46.346 45.100 0.057 0.000 0.771 350 G HN 0.555 nan 8.290 nan 0.000 0.545 351 N N 0.254 119.029 118.700 0.125 0.000 2.043 351 N HA -0.078 4.663 4.740 0.001 0.000 0.193 351 N C 2.236 177.858 175.510 0.187 0.000 1.037 351 N CA 1.444 54.592 53.050 0.164 0.000 0.851 351 N CB -0.213 38.401 38.487 0.210 0.000 1.027 351 N HN 0.385 nan 8.380 nan 0.000 0.422 352 I N 0.204 120.915 120.570 0.234 0.000 2.179 352 I HA -0.231 3.940 4.170 0.001 0.000 0.242 352 I C 1.467 177.800 176.117 0.361 0.000 1.088 352 I CA 0.758 62.259 61.300 0.335 0.000 1.357 352 I CB -0.232 37.941 38.000 0.288 0.000 1.051 352 I HN 0.261 nan 8.210 nan 0.000 0.409 353 I N 0.168 120.880 120.570 0.237 0.000 2.876 353 I HA -0.122 4.048 4.170 0.001 0.000 0.264 353 I C 2.516 178.698 176.117 0.108 0.000 1.204 353 I CA 1.172 62.581 61.300 0.182 0.000 1.485 353 I CB -1.662 36.396 38.000 0.096 0.000 1.103 353 I HN 0.192 nan 8.210 nan 0.000 0.446 354 T N 1.649 116.254 114.554 0.085 0.000 2.737 354 T HA -0.131 4.220 4.350 0.001 0.000 0.269 354 T C 1.336 176.041 174.700 0.009 0.000 1.040 354 T CA 1.320 63.439 62.100 0.032 0.000 1.142 354 T CB -0.351 68.538 68.868 0.035 0.000 0.861 354 T HN 0.540 nan 8.240 nan 0.000 0.456 355 A N 1.563 124.418 122.820 0.058 0.000 2.560 355 A HA -0.148 4.173 4.320 0.001 0.000 0.299 355 A C 0.920 178.432 177.584 -0.120 0.000 1.484 355 A CA 0.694 52.712 52.037 -0.031 0.000 0.749 355 A CB -2.123 16.934 19.000 0.095 0.000 1.072 355 A HN 0.542 nan 8.150 nan 0.000 0.426 356 S N -0.122 115.533 115.700 -0.074 0.000 2.549 356 S HA 0.398 4.869 4.470 0.001 0.000 0.286 356 S C -0.407 174.162 174.600 -0.051 0.000 1.314 356 S CA -0.536 57.636 58.200 -0.047 0.000 1.062 356 S CB 0.551 63.744 63.200 -0.012 0.000 0.865 356 S HN 0.341 nan 8.310 nan 0.000 0.498 357 P HA -0.091 nan 4.420 nan 0.000 0.218 357 P C 0.751 178.053 177.300 0.004 0.000 1.146 357 P CA 1.201 64.319 63.100 0.030 0.000 0.813 357 P CB -0.183 31.582 31.700 0.109 0.000 0.778 358 I N -5.782 114.793 120.570 0.008 0.000 3.877 358 I HA 0.296 4.467 4.170 0.001 0.000 0.332 358 I C 0.385 176.492 176.117 -0.015 0.000 1.525 358 I CA -0.542 60.762 61.300 0.007 0.000 1.146 358 I CB -0.023 37.988 38.000 0.018 0.000 1.137 358 I HN -0.262 nan 8.210 nan 0.000 0.424 359 S N 1.674 117.357 115.700 -0.028 0.000 2.546 359 S HA -0.021 4.450 4.470 0.001 0.000 0.290 359 S C 0.935 175.530 174.600 -0.009 0.000 1.290 359 S CA 0.094 58.286 58.200 -0.013 0.000 1.069 359 S CB 0.286 63.479 63.200 -0.011 0.000 0.846 359 S HN 0.412 nan 8.310 nan 0.000 0.495 360 D N 4.030 124.445 120.400 0.025 0.000 2.347 360 D HA 0.054 4.694 4.640 0.001 0.000 0.213 360 D C 1.474 177.745 176.300 -0.049 0.000 0.985 360 D CA 0.688 54.702 54.000 0.024 0.000 0.879 360 D CB 0.194 41.056 40.800 0.103 0.000 0.919 360 D HN 0.538 nan 8.370 nan 0.000 0.526 361 L N 0.091 121.259 121.223 -0.092 0.000 2.286 361 L HA 0.051 4.392 4.340 0.001 0.000 0.203 361 L C 1.923 178.477 176.870 -0.527 0.000 1.068 361 L CA 0.134 54.718 54.840 -0.426 0.000 0.811 361 L CB -0.206 41.648 42.059 -0.342 0.000 0.989 361 L HN -0.178 nan 8.230 nan 0.000 0.467 362 N N 0.690 119.312 118.700 -0.129 0.000 2.094 362 N HA -0.145 4.596 4.740 0.001 0.000 0.191 362 N C -0.912 174.624 175.510 0.044 0.000 1.023 362 N CA 1.521 54.613 53.050 0.070 0.000 0.857 362 N CB -1.334 37.178 38.487 0.042 0.000 1.013 362 N HN 0.208 nan 8.380 nan 0.000 0.426 363 P HA -0.052 nan 4.420 nan 0.000 0.217 363 P C 1.654 178.948 177.300 -0.010 0.000 1.150 363 P CA 0.670 63.757 63.100 -0.021 0.000 0.832 363 P CB 0.136 31.794 31.700 -0.070 0.000 0.787 364 V N -1.158 118.707 119.914 -0.081 0.000 2.307 364 V HA -0.221 3.900 4.120 0.001 0.000 0.245 364 V C 2.164 178.313 176.094 0.091 0.000 1.045 364 V CA 1.756 64.072 62.300 0.026 0.000 1.024 364 V CB -1.383 30.338 31.823 -0.170 0.000 0.651 364 V HN 0.057 nan 8.190 nan 0.000 0.449 365 F N -1.053 118.943 119.950 0.078 0.000 2.171 365 F HA -0.222 4.306 4.527 0.001 0.000 0.300 365 F C 2.471 178.310 175.800 0.064 0.000 1.090 365 F CA 1.636 59.659 58.000 0.039 0.000 1.293 365 F CB -0.260 38.758 39.000 0.030 0.000 1.013 365 F HN 0.118 nan 8.300 nan 0.000 0.486 366 M N 0.528 120.295 119.600 0.279 0.000 2.064 366 M HA -0.149 4.332 4.480 0.001 0.000 0.260 366 M C 2.557 178.963 176.300 0.178 0.000 1.073 366 M CA 1.932 57.366 55.300 0.224 0.000 1.124 366 M CB -0.315 32.442 32.600 0.261 0.000 1.326 366 M HN 0.125 nan 8.290 nan 0.000 0.410 367 A N 0.009 122.927 122.820 0.163 0.000 1.986 367 A HA -0.187 4.134 4.320 0.001 0.000 0.220 367 A C 2.078 179.823 177.584 0.269 0.000 1.171 367 A CA 2.292 54.420 52.037 0.152 0.000 0.640 367 A CB -1.023 17.979 19.000 0.004 0.000 0.811 367 A HN 0.746 nan 8.150 nan 0.000 0.451 368 S N -2.028 113.852 115.700 0.301 0.000 2.558 368 S HA 0.378 4.849 4.470 0.001 0.000 0.217 368 S C 1.325 175.968 174.600 0.071 0.000 0.975 368 S CA 0.949 59.245 58.200 0.160 0.000 0.912 368 S CB -0.407 62.756 63.200 -0.061 0.000 0.776 368 S HN 1.955 nan 8.310 nan 0.000 0.526 369 G N 1.359 110.208 108.800 0.082 0.000 2.246 369 G HA2 -0.244 3.717 3.960 0.001 0.000 0.273 369 G HA3 -0.244 3.717 3.960 0.001 0.000 0.273 369 G C 0.057 174.947 174.900 -0.016 0.000 1.055 369 G CA 0.269 45.387 45.100 0.030 0.000 0.851 369 G HN 0.551 nan 8.290 nan 0.000 0.500 370 T N 1.056 115.610 114.554 -0.001 0.000 2.871 370 T HA 0.259 4.610 4.350 0.001 0.000 0.296 370 T C 0.924 175.529 174.700 -0.158 0.000 0.998 370 T CA 0.476 62.531 62.100 -0.076 0.000 1.162 370 T CB 0.471 69.299 68.868 -0.068 0.000 0.947 370 T HN 0.374 nan 8.240 nan 0.000 0.536 371 K N 3.788 124.089 120.400 -0.165 0.000 2.234 371 K HA 0.370 4.691 4.320 0.001 0.000 0.282 371 K C -0.412 176.059 176.600 -0.216 0.000 1.039 371 K CA -0.392 55.792 56.287 -0.171 0.000 0.928 371 K CB 0.917 33.341 32.500 -0.126 0.000 1.039 371 K HN 0.469 nan 8.250 nan 0.000 0.470 372 L N 3.095 124.174 121.223 -0.240 0.000 2.298 372 L HA 0.254 4.595 4.340 0.001 0.000 0.284 372 L C -0.155 176.614 176.870 -0.169 0.000 1.013 372 L CA -0.687 54.000 54.840 -0.256 0.000 0.824 372 L CB 1.626 43.439 42.059 -0.409 0.000 1.221 372 L HN 0.568 nan 8.230 nan 0.000 0.418 373 T N 4.806 119.283 114.554 -0.129 0.000 2.749 373 T HA 0.576 4.926 4.350 0.001 0.000 0.295 373 T C -0.018 174.644 174.700 -0.064 0.000 0.936 373 T CA 0.018 62.066 62.100 -0.087 0.000 1.060 373 T CB 0.729 69.550 68.868 -0.078 0.000 0.904 373 T HN 0.286 nan 8.240 nan 0.000 0.500 374 I N 3.290 123.833 120.570 -0.045 0.000 2.499 374 I HA 0.543 4.714 4.170 0.001 0.000 0.288 374 I C -0.732 175.374 176.117 -0.018 0.000 1.048 374 I CA -0.939 60.349 61.300 -0.020 0.000 1.062 374 I CB 2.112 40.115 38.000 0.005 0.000 1.238 374 I HN 0.281 nan 8.210 nan 0.000 0.426 375 V N 4.719 124.624 119.914 -0.016 0.000 2.841 375 V HA 0.681 4.802 4.120 0.001 0.000 0.310 375 V C -0.379 175.705 176.094 -0.017 0.000 1.090 375 V CA -0.286 62.003 62.300 -0.018 0.000 0.930 375 V CB 2.491 34.302 31.823 -0.021 0.000 1.014 375 V HN 0.884 nan 8.190 nan 0.000 0.425 376 S N 4.366 120.055 115.700 -0.018 0.000 2.732 376 S HA 0.605 5.076 4.470 0.001 0.000 0.293 376 S C -0.429 174.158 174.600 -0.021 0.000 1.159 376 S CA -0.911 57.276 58.200 -0.021 0.000 0.847 376 S CB 1.766 64.953 63.200 -0.022 0.000 1.169 376 S HN 0.740 nan 8.310 nan 0.000 0.501 377 R N 0.283 120.769 120.500 -0.024 0.000 2.507 377 R HA 0.353 4.694 4.340 0.001 0.000 0.341 377 R C 1.194 177.482 176.300 -0.021 0.000 0.960 377 R CA 1.450 57.536 56.100 -0.023 0.000 1.032 377 R CB -1.038 29.245 30.300 -0.028 0.000 0.933 377 R HN 1.556 nan 8.270 nan 0.000 0.418 378 G N 2.890 111.679 108.800 -0.018 0.000 2.136 378 G HA2 -0.289 3.671 3.960 0.001 0.000 0.242 378 G HA3 -0.289 3.671 3.960 0.001 0.000 0.242 378 G C -0.050 174.840 174.900 -0.016 0.000 0.989 378 G CA 0.539 45.629 45.100 -0.017 0.000 0.682 378 G HN 0.790 nan 8.290 nan 0.000 0.522 379 T N -3.054 111.490 114.554 -0.017 0.000 2.900 379 T HA 0.785 5.136 4.350 0.001 0.000 0.295 379 T C -0.646 174.043 174.700 -0.018 0.000 1.044 379 T CA -0.452 61.638 62.100 -0.017 0.000 0.995 379 T CB 2.949 71.808 68.868 -0.016 0.000 1.072 379 T HN 0.828 nan 8.240 nan 0.000 0.473 380 R N 1.186 121.674 120.500 -0.019 0.000 2.584 380 R HA 0.612 4.953 4.340 0.001 0.000 0.276 380 R C -1.270 175.016 176.300 -0.023 0.000 1.046 380 R CA -0.786 55.301 56.100 -0.022 0.000 0.906 380 R CB 1.491 31.777 30.300 -0.023 0.000 1.215 380 R HN 1.026 nan 8.270 nan 0.000 0.449 381 R N 1.411 121.895 120.500 -0.026 0.000 2.668 381 R HA 0.474 4.814 4.340 0.001 0.000 0.272 381 R C -1.636 174.638 176.300 -0.043 0.000 1.019 381 R CA -0.881 55.200 56.100 -0.030 0.000 0.894 381 R CB 2.258 32.544 30.300 -0.023 0.000 1.228 381 R HN 0.401 nan 8.270 nan 0.000 0.460 382 T N 2.303 116.827 114.554 -0.051 0.000 2.791 382 T HA 0.392 4.743 4.350 0.001 0.000 0.288 382 T C -0.487 174.166 174.700 -0.078 0.000 0.999 382 T CA -0.630 61.427 62.100 -0.071 0.000 0.952 382 T CB 1.265 70.092 68.868 -0.068 0.000 0.938 382 T HN 0.504 nan 8.240 nan 0.000 0.444 383 V N 2.342 122.190 119.914 -0.110 0.000 2.540 383 V HA 0.704 4.825 4.120 0.001 0.000 0.302 383 V C -3.038 172.959 176.094 -0.161 0.000 1.035 383 V CA -3.291 58.940 62.300 -0.116 0.000 0.873 383 V CB 1.467 33.232 31.823 -0.097 0.000 0.992 383 V HN 0.454 nan 8.190 nan 0.000 0.428 384 P HA 0.105 nan 4.420 nan 0.000 0.264 384 P C -0.004 177.201 177.300 -0.158 0.000 1.193 384 P CA 0.115 63.144 63.100 -0.118 0.000 0.763 384 P CB 0.337 32.000 31.700 -0.061 0.000 0.810 385 M N 4.133 123.617 119.600 -0.194 0.000 2.269 385 M HA 0.029 4.509 4.480 0.001 0.000 0.350 385 M C 0.012 176.296 176.300 -0.026 0.000 1.429 385 M CA 1.021 56.205 55.300 -0.193 0.000 1.063 385 M CB -0.062 32.451 32.600 -0.145 0.000 1.841 385 M HN 0.432 nan 8.290 nan 0.000 0.455 386 D N 2.663 123.058 120.400 -0.008 0.000 2.798 386 D HA 0.151 4.792 4.640 0.001 0.000 0.308 386 D C 0.775 177.129 176.300 0.090 0.000 1.187 386 D CA -0.312 53.728 54.000 0.066 0.000 1.033 386 D CB 0.044 40.859 40.800 0.025 0.000 1.445 386 D HN 0.695 nan 8.370 nan 0.000 0.550 387 H N -1.341 117.815 119.070 0.143 0.000 2.421 387 H HA -0.086 4.470 4.556 0.001 0.000 0.298 387 H C 1.271 176.700 175.328 0.169 0.000 1.087 387 H CA 2.039 58.196 56.048 0.182 0.000 1.330 387 H CB -0.938 28.908 29.762 0.139 0.000 1.388 387 H HN 0.508 nan 8.280 nan 0.000 0.526 388 T N -2.338 111.942 114.554 -0.456 0.000 3.072 388 T HA -0.110 4.241 4.350 0.001 0.000 0.266 388 T C 1.700 176.333 174.700 -0.112 0.000 1.127 388 T CA 0.168 62.127 62.100 -0.236 0.000 1.107 388 T CB -0.892 67.802 68.868 -0.289 0.000 0.910 388 T HN 0.220 nan 8.240 nan 0.000 0.513 389 F N 1.735 121.499 119.950 -0.309 0.000 2.293 389 F HA 0.293 4.821 4.527 0.001 0.000 0.300 389 F C -0.007 175.391 175.800 -0.669 0.000 1.086 389 F CA -0.485 57.194 58.000 -0.534 0.000 1.375 389 F CB -0.122 38.441 39.000 -0.729 0.000 1.045 389 F HN 0.178 nan 8.300 nan 0.000 0.516 390 F N 0.897 120.850 119.950 0.005 0.000 2.363 390 F HA 0.336 4.864 4.527 0.002 0.000 0.366 390 F C -1.786 174.006 175.800 -0.013 0.000 1.083 390 F CA -2.053 55.922 58.000 -0.043 0.000 1.176 390 F CB 0.518 39.552 39.000 0.057 0.000 1.432 390 F HN -0.205 nan 8.300 nan 0.000 0.482 391 P HA -0.052 nan 4.420 nan 0.000 0.217 391 P C 0.374 177.727 177.300 0.089 0.000 1.151 391 P CA 0.973 64.103 63.100 0.049 0.000 0.828 391 P CB 0.418 32.112 31.700 -0.011 0.000 0.788 392 S N -3.148 112.612 115.700 0.100 0.000 2.757 392 S HA 0.296 4.767 4.470 0.001 0.000 0.285 392 S C -1.457 173.233 174.600 0.149 0.000 1.196 392 S CA -0.874 57.399 58.200 0.121 0.000 0.856 392 S CB -0.231 63.026 63.200 0.096 0.000 1.212 392 S HN -0.098 nan 8.310 nan 0.000 0.516 393 Y N 2.749 123.075 120.300 0.043 0.000 2.713 393 Y HA 0.359 4.909 4.550 0.001 0.000 0.341 393 Y C 1.191 177.115 175.900 0.040 0.000 1.167 393 Y CA 0.984 59.106 58.100 0.036 0.000 1.503 393 Y CB -0.482 37.995 38.460 0.029 0.000 1.199 393 Y HN 0.865 nan 8.280 nan 0.000 0.525 394 R N 2.462 122.733 120.500 -0.381 0.000 3.651 394 R HA -0.235 4.106 4.340 0.001 0.000 0.292 394 R C -0.806 175.403 176.300 -0.152 0.000 1.161 394 R CA 1.141 57.015 56.100 -0.376 0.000 0.787 394 R CB -1.293 28.590 30.300 -0.695 0.000 1.249 394 R HN 0.627 nan 8.270 nan 0.000 0.476 395 K N 0.011 120.381 120.400 -0.052 0.000 2.318 395 K HA 0.475 4.796 4.320 0.001 0.000 0.249 395 K C 0.182 176.750 176.600 -0.053 0.000 0.942 395 K CA -0.527 55.731 56.287 -0.047 0.000 0.808 395 K CB 2.117 34.594 32.500 -0.039 0.000 1.189 395 K HN 0.117 nan 8.250 nan 0.000 0.428 396 T N -1.568 112.857 114.554 -0.216 0.000 2.930 396 T HA 0.364 4.715 4.350 0.001 0.000 0.290 396 T C -0.006 174.332 174.700 -0.603 0.000 1.052 396 T CA -0.923 60.803 62.100 -0.623 0.000 1.017 396 T CB 0.773 69.170 68.868 -0.785 0.000 1.137 396 T HN 0.254 nan 8.240 nan 0.000 0.511 397 L N 1.334 122.030 121.223 -0.879 0.000 2.803 397 L HA 0.368 4.709 4.340 0.001 0.000 0.241 397 L C -0.570 176.142 176.870 -0.263 0.000 1.404 397 L CA 0.226 54.805 54.840 -0.435 0.000 1.211 397 L CB -1.245 40.654 42.059 -0.267 0.000 1.585 397 L HN 0.468 nan 8.230 nan 0.000 0.430 398 L N -0.176 120.906 121.223 -0.234 0.000 2.307 398 L HA 0.532 4.873 4.340 0.001 0.000 0.284 398 L C 1.090 177.915 176.870 -0.076 0.000 1.023 398 L CA -0.697 54.089 54.840 -0.090 0.000 0.810 398 L CB 1.364 43.386 42.059 -0.061 0.000 1.231 398 L HN 0.323 nan 8.230 nan 0.000 0.423 399 G N 2.330 111.102 108.800 -0.045 0.000 2.667 399 G HA2 0.202 4.163 3.960 0.001 0.000 0.250 399 G HA3 0.202 4.163 3.960 0.001 0.000 0.250 399 G C -1.901 172.977 174.900 -0.036 0.000 1.212 399 G CA -0.822 44.255 45.100 -0.038 0.000 0.874 399 G HN 0.523 nan 8.290 nan 0.000 0.561 400 P HA 0.092 nan 4.420 nan 0.000 0.242 400 P C 0.716 177.999 177.300 -0.029 0.000 1.197 400 P CA 0.937 64.019 63.100 -0.029 0.000 0.765 400 P CB 0.425 32.111 31.700 -0.022 0.000 0.936 401 E N -1.265 118.918 120.200 -0.029 0.000 2.601 401 E HA 0.083 4.434 4.350 0.001 0.000 0.219 401 E C 0.141 176.724 176.600 -0.028 0.000 0.964 401 E CA -0.101 56.281 56.400 -0.031 0.000 1.050 401 E CB 0.415 30.096 29.700 -0.032 0.000 1.068 401 E HN 0.363 nan 8.360 nan 0.000 0.496 402 E N 1.217 121.402 120.200 -0.025 0.000 2.313 402 E HA 0.379 4.730 4.350 0.001 0.000 0.272 402 E C -0.189 176.400 176.600 -0.018 0.000 1.038 402 E CA -0.405 55.984 56.400 -0.018 0.000 0.863 402 E CB 1.629 31.323 29.700 -0.009 0.000 1.060 402 E HN 0.104 nan 8.360 nan 0.000 0.402 403 I N -1.137 119.424 120.570 -0.014 0.000 2.785 403 I HA 0.366 4.536 4.170 0.001 0.000 0.302 403 I C -0.943 175.174 176.117 -0.001 0.000 1.069 403 I CA -1.407 59.885 61.300 -0.013 0.000 1.045 403 I CB 1.167 39.152 38.000 -0.025 0.000 1.236 403 I HN 0.264 nan 8.210 nan 0.000 0.429 404 L N 4.282 125.511 121.223 0.009 0.000 2.418 404 L HA 0.236 4.577 4.340 0.001 0.000 0.274 404 L C 0.363 177.223 176.870 -0.016 0.000 1.135 404 L CA 0.220 55.062 54.840 0.004 0.000 0.870 404 L CB 0.990 43.061 42.059 0.020 0.000 1.154 404 L HN 0.864 nan 8.230 nan 0.000 0.462 405 L N 3.893 125.099 121.223 -0.028 0.000 2.221 405 L HA 0.320 4.661 4.340 0.001 0.000 0.202 405 L C 0.590 177.437 176.870 -0.038 0.000 1.074 405 L CA 1.255 56.077 54.840 -0.030 0.000 0.795 405 L CB 0.040 42.080 42.059 -0.032 0.000 0.960 405 L HN 0.881 nan 8.230 nan 0.000 0.458 406 S N -1.752 113.912 115.700 -0.060 0.000 2.578 406 S HA 0.612 5.083 4.470 0.001 0.000 0.272 406 S C -1.130 173.401 174.600 -0.116 0.000 1.145 406 S CA -0.810 57.346 58.200 -0.072 0.000 0.835 406 S CB 1.051 64.209 63.200 -0.070 0.000 1.104 406 S HN -0.052 nan 8.310 nan 0.000 0.458 407 I N 1.169 121.665 120.570 -0.124 0.000 2.534 407 I HA 0.443 4.614 4.170 0.001 0.000 0.286 407 I C -0.643 175.383 176.117 -0.151 0.000 1.094 407 I CA -0.114 61.064 61.300 -0.202 0.000 1.055 407 I CB 2.021 39.831 38.000 -0.316 0.000 1.225 407 I HN 0.844 nan 8.210 nan 0.000 0.435 408 E N 7.018 127.114 120.200 -0.174 0.000 2.109 408 E HA 0.529 4.880 4.350 0.001 0.000 0.278 408 E C -1.053 175.468 176.600 -0.132 0.000 0.954 408 E CA -0.561 55.748 56.400 -0.150 0.000 0.779 408 E CB 1.056 30.666 29.700 -0.149 0.000 1.093 408 E HN 0.514 nan 8.360 nan 0.000 0.401 409 I N 7.603 128.137 120.570 -0.059 0.000 2.315 409 I HA 0.268 4.439 4.170 0.001 0.000 0.291 409 I C -1.969 174.171 176.117 0.039 0.000 1.006 409 I CA -2.230 59.090 61.300 0.033 0.000 1.265 409 I CB 1.112 39.220 38.000 0.181 0.000 1.387 409 I HN 0.370 nan 8.210 nan 0.000 0.475 410 P HA 0.094 nan 4.420 nan 0.000 0.275 410 P C -1.012 176.084 177.300 -0.340 0.000 1.228 410 P CA -0.122 62.879 63.100 -0.166 0.000 0.786 410 P CB 0.435 32.064 31.700 -0.119 0.000 0.927 411 Y N 0.117 120.316 120.300 -0.168 0.000 2.550 411 Y HA 0.079 4.629 4.550 0.001 0.000 0.343 411 Y C 1.702 177.419 175.900 -0.305 0.000 1.245 411 Y CA 0.222 58.103 58.100 -0.364 0.000 1.462 411 Y CB 0.117 38.466 38.460 -0.184 0.000 1.340 411 Y HN 0.333 nan 8.280 nan 0.000 0.604 412 S N 2.321 117.913 115.700 -0.181 0.000 2.616 412 S HA 0.648 5.119 4.470 0.001 0.000 0.277 412 S C -0.299 174.226 174.600 -0.125 0.000 1.234 412 S CA -1.186 56.914 58.200 -0.166 0.000 1.028 412 S CB 1.578 64.660 63.200 -0.196 0.000 0.988 412 S HN 0.610 nan 8.310 nan 0.000 0.522 413 R N 0.087 120.502 120.500 -0.141 0.000 2.606 413 R HA 0.400 4.741 4.340 0.001 0.000 0.249 413 R C -0.183 176.010 176.300 -0.178 0.000 1.127 413 R CA -0.946 55.078 56.100 -0.127 0.000 1.133 413 R CB 0.343 30.584 30.300 -0.098 0.000 1.243 413 R HN 0.610 nan 8.270 nan 0.000 0.558 414 E N 2.079 122.197 120.200 -0.137 0.000 2.452 414 E HA -0.099 4.252 4.350 0.001 0.000 0.261 414 E C -0.402 176.085 176.600 -0.189 0.000 0.987 414 E CA 0.860 57.176 56.400 -0.140 0.000 0.926 414 E CB 0.101 29.757 29.700 -0.074 0.000 0.934 414 E HN 0.529 nan 8.360 nan 0.000 0.452 415 D N 1.543 121.787 120.400 -0.261 0.000 3.041 415 D HA -0.204 4.436 4.640 0.001 0.000 0.220 415 D C -0.064 175.917 176.300 -0.532 0.000 1.157 415 D CA 1.022 54.882 54.000 -0.233 0.000 0.876 415 D CB -0.793 40.026 40.800 0.030 0.000 1.107 415 D HN 0.546 nan 8.370 nan 0.000 0.422 416 E N -0.278 119.389 120.200 -0.889 0.000 2.224 416 E HA 0.545 4.896 4.350 0.001 0.000 0.265 416 E C -1.096 174.993 176.600 -0.851 0.000 0.878 416 E CA -0.542 55.445 56.400 -0.688 0.000 0.759 416 E CB 1.167 30.669 29.700 -0.330 0.000 1.164 416 E HN -0.078 nan 8.360 nan 0.000 0.414 417 F N 3.608 123.532 119.950 -0.043 0.000 2.565 417 F HA 0.562 5.090 4.527 0.001 0.000 0.313 417 F C -0.767 175.159 175.800 0.210 0.000 1.091 417 F CA -0.945 57.074 58.000 0.030 0.000 0.915 417 F CB 1.560 40.508 39.000 -0.087 0.000 1.208 417 F HN 0.373 nan 8.300 nan 0.000 0.453 418 F N 0.914 121.008 119.950 0.240 0.000 2.578 418 F HA 0.743 5.270 4.527 0.001 0.000 0.311 418 F C -0.673 175.187 175.800 0.099 0.000 1.094 418 F CA -0.321 57.754 58.000 0.126 0.000 0.923 418 F CB 1.990 40.979 39.000 -0.018 0.000 1.230 418 F HN 0.383 nan 8.300 nan 0.000 0.450 419 S N 2.538 117.988 115.700 -0.418 0.000 2.546 419 S HA 0.920 5.391 4.470 0.001 0.000 0.274 419 S C -1.444 172.708 174.600 -0.747 0.000 1.121 419 S CA -0.588 57.378 58.200 -0.390 0.000 0.887 419 S CB 1.847 64.995 63.200 -0.087 0.000 1.094 419 S HN 0.886 nan 8.310 nan 0.000 0.474 420 A N 2.080 124.416 122.820 -0.808 0.000 2.449 420 A HA 0.931 5.252 4.320 0.001 0.000 0.302 420 A C -1.637 175.306 177.584 -1.068 0.000 1.048 420 A CA -0.513 51.101 52.037 -0.705 0.000 0.708 420 A CB 0.744 19.574 19.000 -0.282 0.000 1.274 420 A HN 0.613 nan 8.150 nan 0.000 0.410 421 F N 0.723 120.403 119.950 -0.452 0.000 2.626 421 F HA 0.686 5.213 4.527 0.001 0.000 0.311 421 F C 0.139 175.553 175.800 -0.643 0.000 1.088 421 F CA -0.562 57.011 58.000 -0.712 0.000 0.949 421 F CB 2.654 40.793 39.000 -1.435 0.000 1.322 421 F HN 0.659 nan 8.300 nan 0.000 0.461 422 K N 0.668 120.905 120.400 -0.270 0.000 2.527 422 K HA 0.396 4.717 4.320 0.001 0.000 0.260 422 K C -1.509 175.261 176.600 0.283 0.000 0.937 422 K CA -1.124 55.171 56.287 0.014 0.000 0.826 422 K CB 2.465 34.987 32.500 0.036 0.000 1.359 422 K HN 0.708 nan 8.250 nan 0.000 0.434 423 Q N 1.052 121.085 119.800 0.388 0.000 2.300 423 Q HA 0.110 4.450 4.340 0.001 0.000 0.280 423 Q C -0.263 175.907 176.000 0.283 0.000 1.033 423 Q CA 0.254 56.265 55.803 0.347 0.000 0.903 423 Q CB 0.816 29.694 28.738 0.233 0.000 1.195 423 Q HN 0.771 nan 8.270 nan 0.000 0.386 424 A N 3.678 126.687 122.820 0.314 0.000 2.797 424 A HA 0.264 4.585 4.320 0.001 0.000 0.287 424 A C -0.590 177.127 177.584 0.222 0.000 1.369 424 A CA 0.081 52.290 52.037 0.287 0.000 0.968 424 A CB -0.144 19.067 19.000 0.351 0.000 1.069 424 A HN 0.596 nan 8.150 nan 0.000 0.571 425 S N -0.449 115.380 115.700 0.216 0.000 2.677 425 S HA 0.699 5.169 4.470 0.001 0.000 0.283 425 S C -0.749 173.932 174.600 0.134 0.000 1.159 425 S CA -0.776 57.518 58.200 0.157 0.000 1.001 425 S CB 1.524 64.819 63.200 0.158 0.000 1.032 425 S HN 0.519 nan 8.310 nan 0.000 0.487 426 R N 1.512 122.061 120.500 0.081 0.000 2.711 426 R HA 0.637 4.978 4.340 0.001 0.000 0.284 426 R C 0.336 176.656 176.300 0.034 0.000 0.968 426 R CA -0.807 55.325 56.100 0.054 0.000 0.924 426 R CB 1.324 31.640 30.300 0.026 0.000 1.162 426 R HN 0.868 nan 8.270 nan 0.000 0.465 427 R N 1.754 122.270 120.500 0.027 0.000 2.599 427 R HA 0.195 4.535 4.340 0.001 0.000 0.248 427 R C -0.866 175.437 176.300 0.005 0.000 0.970 427 R CA 0.064 56.173 56.100 0.016 0.000 1.188 427 R CB 0.980 31.297 30.300 0.027 0.000 1.736 427 R HN 0.658 nan 8.270 nan 0.000 0.504 428 E N 0.625 120.830 120.200 0.008 0.000 2.317 428 E HA 0.195 4.546 4.350 0.001 0.000 0.270 428 E C -0.621 175.979 176.600 -0.001 0.000 0.885 428 E CA -0.597 55.804 56.400 0.001 0.000 0.760 428 E CB 2.118 31.822 29.700 0.006 0.000 1.227 428 E HN 0.076 nan 8.360 nan 0.000 0.434 429 D N 1.050 121.446 120.400 -0.007 0.000 2.178 429 D HA -0.151 4.490 4.640 0.001 0.000 0.201 429 D C 0.609 176.916 176.300 0.011 0.000 0.980 429 D CA 1.387 55.380 54.000 -0.012 0.000 0.842 429 D CB 0.267 41.053 40.800 -0.023 0.000 0.948 429 D HN 0.448 nan 8.370 nan 0.000 0.472 430 D N -0.186 120.237 120.400 0.038 0.000 2.783 430 D HA 0.081 4.722 4.640 0.001 0.000 0.306 430 D C 0.214 176.556 176.300 0.070 0.000 1.633 430 D CA -0.322 53.714 54.000 0.061 0.000 0.796 430 D CB -0.702 40.158 40.800 0.100 0.000 1.230 430 D HN 0.305 nan 8.370 nan 0.000 0.441 431 I N -4.858 115.738 120.570 0.042 0.000 3.074 431 I HA 0.813 4.984 4.170 0.001 0.000 0.310 431 I C 0.402 176.538 176.117 0.032 0.000 1.153 431 I CA -0.839 60.482 61.300 0.035 0.000 0.993 431 I CB 2.313 40.319 38.000 0.009 0.000 1.237 431 I HN -0.070 nan 8.210 nan 0.000 0.443 432 A N 1.637 124.475 122.820 0.030 0.000 2.860 432 A HA -0.192 4.129 4.320 0.001 0.000 0.267 432 A C 0.230 177.846 177.584 0.053 0.000 1.421 432 A CA 1.056 53.113 52.037 0.033 0.000 0.831 432 A CB -1.753 17.266 19.000 0.031 0.000 1.041 432 A HN 0.744 nan 8.150 nan 0.000 0.623 433 K N 0.951 121.385 120.400 0.057 0.000 2.389 433 K HA 0.499 4.820 4.320 0.001 0.000 0.261 433 K C -0.195 176.461 176.600 0.092 0.000 1.014 433 K CA -0.389 55.945 56.287 0.079 0.000 0.920 433 K CB 1.078 33.621 32.500 0.073 0.000 1.149 433 K HN 0.278 nan 8.250 nan 0.000 0.444 434 V N 3.361 123.332 119.914 0.095 0.000 2.540 434 V HA 0.085 4.206 4.120 0.001 0.000 0.297 434 V C 0.613 176.877 176.094 0.284 0.000 1.024 434 V CA 0.350 62.753 62.300 0.171 0.000 1.105 434 V CB 0.984 32.863 31.823 0.093 0.000 0.938 434 V HN 0.784 nan 8.190 nan 0.000 0.482 435 T N 4.568 119.281 114.554 0.264 0.000 2.982 435 T HA 0.607 4.958 4.350 0.001 0.000 0.321 435 T C -0.890 173.870 174.700 0.101 0.000 1.229 435 T CA -0.336 61.855 62.100 0.152 0.000 1.044 435 T CB 0.944 69.852 68.868 0.068 0.000 1.184 435 T HN 1.117 nan 8.240 nan 0.000 0.477 436 C N 1.608 120.879 119.300 -0.050 0.000 3.086 436 C HA 1.021 5.481 4.460 0.001 0.000 0.311 436 C C 0.315 175.131 174.990 -0.290 0.000 1.260 436 C CA -0.736 58.141 59.018 -0.235 0.000 1.426 436 C CB 0.894 28.371 27.740 -0.438 0.000 1.826 436 C HN 1.149 nan 8.230 nan 0.000 0.474 437 G N 1.909 110.508 108.800 -0.334 0.000 2.416 437 G HA2 0.697 4.658 3.960 0.001 0.000 0.324 437 G HA3 0.697 4.658 3.960 0.001 0.000 0.324 437 G C -1.077 173.421 174.900 -0.671 0.000 1.194 437 G CA -0.639 44.218 45.100 -0.405 0.000 0.922 437 G HN 0.837 nan 8.290 nan 0.000 0.467 438 M N 1.839 120.751 119.600 -1.147 0.000 2.327 438 M HA 0.509 4.989 4.480 0.001 0.000 0.298 438 M C -0.397 175.114 176.300 -1.316 0.000 1.065 438 M CA -0.686 53.907 55.300 -1.177 0.000 0.916 438 M CB 3.275 34.962 32.600 -1.522 0.000 1.630 438 M HN 0.475 nan 8.290 nan 0.000 0.442 439 R N 2.075 122.219 120.500 -0.594 0.000 2.574 439 R HA 0.774 5.115 4.340 0.001 0.000 0.288 439 R C -2.232 174.173 176.300 0.174 0.000 1.004 439 R CA -0.557 55.490 56.100 -0.088 0.000 0.895 439 R CB 2.499 32.858 30.300 0.099 0.000 1.191 439 R HN 0.623 nan 8.270 nan 0.000 0.444 440 V N 5.873 125.907 119.914 0.200 0.000 2.604 440 V HA 0.584 4.705 4.120 0.001 0.000 0.305 440 V C -1.413 174.479 176.094 -0.336 0.000 1.043 440 V CA -0.880 61.334 62.300 -0.143 0.000 0.888 440 V CB 1.879 33.378 31.823 -0.541 0.000 0.995 440 V HN 0.702 nan 8.190 nan 0.000 0.429 441 L N 6.874 127.898 121.223 -0.332 0.000 2.333 441 L HA 0.679 5.020 4.340 0.001 0.000 0.280 441 L C -1.027 175.650 176.870 -0.321 0.000 1.004 441 L CA 0.123 54.771 54.840 -0.321 0.000 0.820 441 L CB 1.448 43.419 42.059 -0.146 0.000 1.247 441 L HN 0.580 nan 8.230 nan 0.000 0.416 442 F N 2.454 122.375 119.950 -0.049 0.000 2.378 442 F HA 0.448 4.976 4.527 0.001 0.000 0.325 442 F C 0.765 176.550 175.800 -0.025 0.000 1.097 442 F CA -0.782 57.205 58.000 -0.022 0.000 1.079 442 F CB 0.756 39.758 39.000 0.003 0.000 1.240 442 F HN 0.421 nan 8.300 nan 0.000 0.519 443 Q N 1.584 121.507 119.800 0.205 0.000 2.428 443 Q HA 0.095 4.436 4.340 0.001 0.000 0.276 443 Q C -2.313 173.748 176.000 0.102 0.000 1.059 443 Q CA -1.498 54.368 55.803 0.104 0.000 0.923 443 Q CB -0.100 28.677 28.738 0.064 0.000 1.283 443 Q HN 0.165 nan 8.270 nan 0.000 0.447 444 P HA 0.009 nan 4.420 nan 0.000 0.267 444 P C 0.598 177.928 177.300 0.049 0.000 1.205 444 P CA 0.916 64.045 63.100 0.049 0.000 0.765 444 P CB 0.343 32.060 31.700 0.028 0.000 0.828 445 G N 1.974 110.803 108.800 0.048 0.000 2.196 445 G HA2 -0.268 3.693 3.960 0.001 0.000 0.268 445 G HA3 -0.268 3.693 3.960 0.001 0.000 0.268 445 G C 0.437 175.349 174.900 0.020 0.000 0.975 445 G CA 0.682 45.803 45.100 0.035 0.000 0.648 445 G HN 0.820 nan 8.290 nan 0.000 0.538 446 S N -1.227 114.487 115.700 0.024 0.000 2.767 446 S HA 0.798 5.269 4.470 0.001 0.000 0.300 446 S C 0.712 175.177 174.600 -0.226 0.000 1.123 446 S CA -0.345 57.849 58.200 -0.011 0.000 0.992 446 S CB 1.599 64.838 63.200 0.066 0.000 1.138 446 S HN 0.234 nan 8.310 nan 0.000 0.550 447 M N 0.612 120.064 119.600 -0.247 0.000 2.673 447 M HA 0.305 4.785 4.480 0.001 0.000 0.334 447 M C 0.078 176.293 176.300 -0.141 0.000 1.211 447 M CA 0.005 54.932 55.300 -0.621 0.000 0.962 447 M CB 0.307 32.773 32.600 -0.222 0.000 1.343 447 M HN 0.702 nan 8.290 nan 0.000 0.511 448 Q N 1.750 121.522 119.800 -0.045 0.000 2.347 448 Q HA 0.380 4.721 4.340 0.001 0.000 0.262 448 Q C -0.812 175.318 176.000 0.217 0.000 0.980 448 Q CA -0.456 55.229 55.803 -0.196 0.000 0.867 448 Q CB 1.754 30.177 28.738 -0.525 0.000 1.242 448 Q HN 0.132 nan 8.270 nan 0.000 0.453 449 V N 5.227 125.314 119.914 0.289 0.000 2.540 449 V HA -0.077 4.044 4.120 0.001 0.000 0.297 449 V C 1.119 177.278 176.094 0.109 0.000 1.024 449 V CA 0.792 63.254 62.300 0.270 0.000 1.105 449 V CB 0.934 32.933 31.823 0.293 0.000 0.938 449 V HN 0.862 nan 8.190 nan 0.000 0.482 450 K N 3.619 124.059 120.400 0.066 0.000 2.287 450 K HA 0.226 4.547 4.320 0.001 0.000 0.199 450 K C 0.414 177.027 176.600 0.021 0.000 1.061 450 K CA 0.445 56.752 56.287 0.033 0.000 0.976 450 K CB 0.562 33.078 32.500 0.026 0.000 0.898 450 K HN 0.820 nan 8.250 nan 0.000 0.492 451 E N 0.312 120.511 120.200 -0.002 0.000 2.356 451 E HA 0.375 4.726 4.350 0.001 0.000 0.275 451 E C -1.978 174.640 176.600 0.030 0.000 0.904 451 E CA -0.863 55.547 56.400 0.017 0.000 0.757 451 E CB 2.486 32.189 29.700 0.005 0.000 1.232 451 E HN 0.002 nan 8.360 nan 0.000 0.442 452 L N 1.470 122.744 121.223 0.084 0.000 2.505 452 L HA 0.754 5.095 4.340 0.001 0.000 0.266 452 L C -1.935 175.008 176.870 0.122 0.000 0.954 452 L CA -0.265 54.666 54.840 0.151 0.000 0.852 452 L CB 1.891 44.102 42.059 0.252 0.000 1.282 452 L HN 0.671 nan 8.230 nan 0.000 0.403 453 A N 5.827 128.709 122.820 0.102 0.000 2.374 453 A HA 0.873 5.194 4.320 0.001 0.000 0.305 453 A C -1.697 175.876 177.584 -0.018 0.000 1.053 453 A CA -0.419 51.649 52.037 0.052 0.000 0.726 453 A CB 1.193 20.223 19.000 0.049 0.000 1.229 453 A HN 0.645 nan 8.150 nan 0.000 0.431 454 L N 2.200 123.414 121.223 -0.015 0.000 2.406 454 L HA 0.438 4.779 4.340 0.001 0.000 0.270 454 L C -1.079 175.700 176.870 -0.150 0.000 0.982 454 L CA -0.414 54.349 54.840 -0.129 0.000 0.843 454 L CB 1.611 43.691 42.059 0.035 0.000 1.225 454 L HN 0.716 nan 8.230 nan 0.000 0.412 455 C N 2.044 121.166 119.300 -0.297 0.000 2.456 455 C HA 0.729 5.190 4.460 0.001 0.000 0.325 455 C C -0.586 174.229 174.990 -0.292 0.000 1.217 455 C CA -0.986 57.948 59.018 -0.141 0.000 1.687 455 C CB 0.996 28.728 27.740 -0.014 0.000 2.270 455 C HN 0.547 nan 8.230 nan 0.000 0.499 456 Y N 0.302 120.629 120.300 0.046 0.000 2.457 456 Y HA 0.599 5.150 4.550 0.001 0.000 0.343 456 Y C 0.633 176.549 175.900 0.027 0.000 0.994 456 Y CA -0.188 57.939 58.100 0.044 0.000 1.031 456 Y CB 1.840 40.331 38.460 0.052 0.000 1.246 456 Y HN 0.893 nan 8.280 nan 0.000 0.449 457 G N -0.036 108.864 108.800 0.168 0.000 2.437 457 G HA2 0.461 4.422 3.960 0.001 0.000 0.319 457 G HA3 0.461 4.422 3.960 0.001 0.000 0.319 457 G C 0.672 175.642 174.900 0.117 0.000 1.158 457 G CA -0.350 44.807 45.100 0.094 0.000 0.899 457 G HN 1.301 nan 8.290 nan 0.000 0.502 458 G N -0.014 108.829 108.800 0.072 0.000 2.159 458 G HA2 -0.241 3.720 3.960 0.001 0.000 0.256 458 G HA3 -0.241 3.720 3.960 0.001 0.000 0.256 458 G C 0.959 175.877 174.900 0.031 0.000 0.977 458 G CA 0.809 45.943 45.100 0.056 0.000 0.652 458 G HN 0.503 nan 8.290 nan 0.000 0.531 459 M N -0.284 119.335 119.600 0.030 0.000 2.313 459 M HA 0.653 5.134 4.480 0.001 0.000 0.273 459 M C 0.915 177.213 176.300 -0.003 0.000 1.049 459 M CA 0.803 56.095 55.300 -0.014 0.000 1.004 459 M CB 0.027 32.593 32.600 -0.056 0.000 1.461 459 M HN 1.155 nan 8.290 nan 0.000 0.514 460 A N 0.587 123.419 122.820 0.021 0.000 2.483 460 A HA 0.459 4.780 4.320 0.001 0.000 0.306 460 A C -0.581 177.028 177.584 0.041 0.000 1.137 460 A CA -0.180 51.872 52.037 0.025 0.000 0.626 460 A CB 0.007 19.031 19.000 0.040 0.000 1.352 460 A HN 0.226 nan 8.150 nan 0.000 0.508 461 D N -0.089 120.344 120.400 0.054 0.000 2.328 461 D HA 0.118 4.758 4.640 0.001 0.000 0.226 461 D C 0.530 176.946 176.300 0.193 0.000 1.066 461 D CA 0.507 54.572 54.000 0.109 0.000 0.861 461 D CB -0.064 40.763 40.800 0.045 0.000 0.912 461 D HN 0.733 nan 8.370 nan 0.000 0.521 462 R N -2.010 118.554 120.500 0.107 0.000 2.752 462 R HA 0.413 4.754 4.340 0.001 0.000 0.271 462 R C -1.233 175.070 176.300 0.004 0.000 1.026 462 R CA -0.774 55.356 56.100 0.049 0.000 0.901 462 R CB -0.029 30.335 30.300 0.105 0.000 1.243 462 R HN -0.204 nan 8.270 nan 0.000 0.463 463 T N 2.588 117.067 114.554 -0.125 0.000 2.888 463 T HA 0.357 4.708 4.350 0.001 0.000 0.301 463 T C 0.444 175.212 174.700 0.112 0.000 1.001 463 T CA -0.014 62.049 62.100 -0.063 0.000 1.147 463 T CB -0.159 68.551 68.868 -0.264 0.000 0.931 463 T HN 0.439 nan 8.240 nan 0.000 0.541 464 I N -0.889 119.774 120.570 0.155 0.000 2.969 464 I HA 0.815 4.986 4.170 0.001 0.000 0.307 464 I C -0.519 175.717 176.117 0.198 0.000 1.149 464 I CA -1.024 60.388 61.300 0.186 0.000 1.008 464 I CB 2.518 40.603 38.000 0.142 0.000 1.232 464 I HN 0.492 nan 8.210 nan 0.000 0.435 465 S N 2.857 118.664 115.700 0.178 0.000 2.482 465 S HA 0.745 5.215 4.470 0.001 0.000 0.303 465 S C 0.041 174.704 174.600 0.106 0.000 1.091 465 S CA -0.411 57.875 58.200 0.144 0.000 1.057 465 S CB 1.580 64.862 63.200 0.137 0.000 1.031 465 S HN 0.969 nan 8.310 nan 0.000 0.485 466 A N 5.895 128.796 122.820 0.134 0.000 3.063 466 A HA 0.352 4.673 4.320 0.001 0.000 0.263 466 A C 1.038 178.641 177.584 0.033 0.000 1.736 466 A CA -0.273 51.818 52.037 0.090 0.000 1.408 466 A CB -0.923 18.156 19.000 0.132 0.000 1.108 466 A HN 0.934 nan 8.150 nan 0.000 0.621 467 L N 0.117 121.335 121.223 -0.009 0.000 2.072 467 L HA -0.128 4.212 4.340 0.001 0.000 0.205 467 L C 2.545 179.399 176.870 -0.026 0.000 1.079 467 L CA 1.164 55.982 54.840 -0.037 0.000 0.752 467 L CB -0.345 41.636 42.059 -0.129 0.000 0.906 467 L HN 0.580 nan 8.230 nan 0.000 0.436 468 K N -0.244 120.138 120.400 -0.030 0.000 2.000 468 K HA -0.228 4.093 4.320 0.001 0.000 0.218 468 K C 2.053 178.644 176.600 -0.016 0.000 1.053 468 K CA 2.419 58.693 56.287 -0.022 0.000 0.946 468 K CB -0.415 32.071 32.500 -0.024 0.000 0.723 468 K HN 0.276 nan 8.250 nan 0.000 0.446 469 T N 0.346 114.887 114.554 -0.021 0.000 2.635 469 T HA -0.198 4.153 4.350 0.001 0.000 0.267 469 T C 2.053 176.745 174.700 -0.014 0.000 1.040 469 T CA 2.311 64.391 62.100 -0.032 0.000 1.156 469 T CB -0.666 68.168 68.868 -0.056 0.000 0.863 469 T HN 0.570 nan 8.240 nan 0.000 0.430 470 T N 0.138 114.699 114.554 0.011 0.000 2.904 470 T HA -0.070 4.281 4.350 0.001 0.000 0.267 470 T C 1.992 176.725 174.700 0.055 0.000 1.059 470 T CA 1.184 63.314 62.100 0.050 0.000 1.137 470 T CB -0.393 68.519 68.868 0.075 0.000 0.879 470 T HN 0.193 nan 8.240 nan 0.000 0.467 471 Q N 1.773 121.593 119.800 0.033 0.000 2.197 471 Q HA -0.073 4.268 4.340 0.001 0.000 0.207 471 Q C 2.100 178.121 176.000 0.034 0.000 0.984 471 Q CA 1.582 57.405 55.803 0.032 0.000 0.869 471 Q CB -0.462 28.286 28.738 0.017 0.000 0.906 471 Q HN 0.553 nan 8.270 nan 0.000 0.426 472 K N -0.548 119.868 120.400 0.027 0.000 2.362 472 K HA -0.087 4.234 4.320 0.001 0.000 0.200 472 K C 1.298 177.924 176.600 0.044 0.000 1.046 472 K CA 0.795 57.098 56.287 0.026 0.000 0.952 472 K CB 0.270 32.775 32.500 0.009 0.000 0.753 472 K HN 0.312 nan 8.250 nan 0.000 0.466 473 Q N 0.228 120.067 119.800 0.064 0.000 2.282 473 Q HA 0.165 4.506 4.340 0.001 0.000 0.206 473 Q C 0.513 176.578 176.000 0.109 0.000 0.878 473 Q CA 0.056 55.920 55.803 0.100 0.000 0.944 473 Q CB 0.284 29.110 28.738 0.146 0.000 1.100 473 Q HN 0.287 nan 8.270 nan 0.000 0.509 474 L N 2.515 123.786 121.223 0.080 0.000 2.601 474 L HA -0.104 4.237 4.340 0.001 0.000 0.277 474 L C 0.934 177.827 176.870 0.038 0.000 1.219 474 L CA 0.825 55.702 54.840 0.063 0.000 0.915 474 L CB -0.193 41.895 42.059 0.048 0.000 1.160 474 L HN 0.385 nan 8.230 nan 0.000 0.494 475 S N 0.623 116.330 115.700 0.011 0.000 2.981 475 S HA -0.211 4.259 4.470 0.001 0.000 0.274 475 S C 0.333 174.847 174.600 -0.144 0.000 1.297 475 S CA 1.163 59.321 58.200 -0.070 0.000 1.266 475 S CB -1.281 61.898 63.200 -0.036 0.000 1.542 475 S HN 0.664 nan 8.310 nan 0.000 0.674 476 K N 0.993 121.377 120.400 -0.026 0.000 2.120 476 K HA 0.764 5.085 4.320 0.001 0.000 0.245 476 K C 0.054 176.634 176.600 -0.033 0.000 1.024 476 K CA -0.466 55.845 56.287 0.040 0.000 0.906 476 K CB 0.038 32.619 32.500 0.134 0.000 1.051 476 K HN 0.293 nan 8.250 nan 0.000 0.491 477 F N 0.092 120.165 119.950 0.205 0.000 2.425 477 F HA 0.221 4.749 4.527 0.001 0.000 0.331 477 F C 0.383 176.376 175.800 0.322 0.000 1.085 477 F CA -0.551 57.591 58.000 0.237 0.000 1.028 477 F CB 0.897 39.980 39.000 0.139 0.000 1.177 477 F HN 0.376 nan 8.300 nan 0.000 0.487 478 W N 6.504 127.989 121.300 0.309 0.000 2.229 478 W HA 0.023 4.683 4.660 0.001 0.000 0.475 478 W C -0.728 175.952 176.519 0.267 0.000 0.936 478 W CA 0.137 57.653 57.345 0.285 0.000 1.783 478 W CB -0.517 29.030 29.460 0.146 0.000 1.760 478 W HN 0.715 nan 8.180 nan 0.000 0.318 479 N N 0.049 118.897 118.700 0.247 0.000 3.157 479 N HA 0.112 4.853 4.740 0.001 0.000 0.291 479 N C 0.383 175.999 175.510 0.176 0.000 1.515 479 N CA -0.623 52.572 53.050 0.243 0.000 0.807 479 N CB 0.364 38.955 38.487 0.174 0.000 1.672 479 N HN -0.080 nan 8.380 nan 0.000 0.592 480 E N -0.356 119.918 120.200 0.123 0.000 2.160 480 E HA -0.192 4.159 4.350 0.001 0.000 0.195 480 E C 1.314 177.868 176.600 -0.076 0.000 0.991 480 E CA 1.566 57.958 56.400 -0.013 0.000 0.810 480 E CB 0.022 29.740 29.700 0.029 0.000 0.742 480 E HN 0.620 nan 8.360 nan 0.000 0.466 481 K N -0.133 120.256 120.400 -0.017 0.000 2.116 481 K HA -0.019 4.302 4.320 0.001 0.000 0.203 481 K C 2.035 178.617 176.600 -0.031 0.000 1.052 481 K CA 0.821 57.098 56.287 -0.018 0.000 0.952 481 K CB -0.302 32.211 32.500 0.023 0.000 0.729 481 K HN 0.230 nan 8.250 nan 0.000 0.446 482 L N 0.506 121.719 121.223 -0.018 0.000 2.046 482 L HA -0.120 4.221 4.340 0.001 0.000 0.208 482 L C 2.124 178.919 176.870 -0.126 0.000 1.077 482 L CA 1.185 55.999 54.840 -0.043 0.000 0.747 482 L CB -0.412 41.639 42.059 -0.012 0.000 0.896 482 L HN 0.331 nan 8.230 nan 0.000 0.432 483 L N -0.114 120.950 121.223 -0.265 0.000 1.989 483 L HA -0.264 4.077 4.340 0.001 0.000 0.211 483 L C 2.642 179.416 176.870 -0.160 0.000 1.071 483 L CA 1.875 56.525 54.840 -0.317 0.000 0.749 483 L CB -0.826 40.761 42.059 -0.787 0.000 0.890 483 L HN 0.403 nan 8.230 nan 0.000 0.431 484 Q N -0.563 119.147 119.800 -0.150 0.000 2.084 484 Q HA -0.200 4.141 4.340 0.001 0.000 0.202 484 Q C 1.925 177.864 176.000 -0.101 0.000 0.978 484 Q CA 1.824 57.559 55.803 -0.113 0.000 0.844 484 Q CB -0.683 28.002 28.738 -0.090 0.000 0.898 484 Q HN 0.571 nan 8.270 nan 0.000 0.426 485 D N 0.521 120.867 120.400 -0.090 0.000 2.117 485 D HA -0.076 4.565 4.640 0.001 0.000 0.198 485 D C 2.178 178.407 176.300 -0.120 0.000 0.982 485 D CA 0.656 54.608 54.000 -0.080 0.000 0.828 485 D CB -0.115 40.658 40.800 -0.046 0.000 0.967 485 D HN 0.019 nan 8.370 nan 0.000 0.464 486 V N 0.492 120.297 119.914 -0.182 0.000 2.295 486 V HA -0.268 3.853 4.120 0.001 0.000 0.246 486 V C 2.669 178.578 176.094 -0.309 0.000 1.049 486 V CA 1.304 63.403 62.300 -0.336 0.000 1.024 486 V CB -0.544 30.827 31.823 -0.753 0.000 0.648 486 V HN 0.296 nan 8.190 nan 0.000 0.447 487 C N 0.242 119.399 119.300 -0.239 0.000 2.413 487 C HA -0.138 4.323 4.460 0.001 0.000 0.276 487 C C 3.127 178.041 174.990 -0.127 0.000 1.236 487 C CA 0.857 59.784 59.018 -0.152 0.000 1.735 487 C CB -1.410 26.273 27.740 -0.096 0.000 2.031 487 C HN 0.643 nan 8.230 nan 0.000 0.474 488 A N 0.855 123.608 122.820 -0.112 0.000 1.892 488 A HA -0.043 4.278 4.320 0.001 0.000 0.218 488 A C 2.412 179.941 177.584 -0.091 0.000 1.188 488 A CA 2.389 54.371 52.037 -0.091 0.000 0.631 488 A CB -1.421 17.534 19.000 -0.074 0.000 0.822 488 A HN 0.578 nan 8.150 nan 0.000 0.447 489 G N -0.196 108.542 108.800 -0.102 0.000 2.491 489 G HA2 -0.225 3.736 3.960 0.001 0.000 0.218 489 G HA3 -0.225 3.736 3.960 0.001 0.000 0.218 489 G C 1.576 176.418 174.900 -0.098 0.000 1.180 489 G CA 1.178 46.222 45.100 -0.093 0.000 0.774 489 G HN 0.455 nan 8.290 nan 0.000 0.562 490 L N 0.727 121.874 121.223 -0.126 0.000 2.017 490 L HA -0.079 4.262 4.340 0.001 0.000 0.208 490 L C 3.457 180.249 176.870 -0.131 0.000 1.073 490 L CA 1.110 55.871 54.840 -0.131 0.000 0.745 490 L CB -0.607 41.362 42.059 -0.150 0.000 0.894 490 L HN 0.304 nan 8.230 nan 0.000 0.432 491 A N -0.289 122.460 122.820 -0.119 0.000 1.948 491 A HA -0.293 4.028 4.320 0.001 0.000 0.220 491 A C 2.282 179.812 177.584 -0.091 0.000 1.177 491 A CA 2.274 54.247 52.037 -0.107 0.000 0.636 491 A CB -0.510 18.435 19.000 -0.092 0.000 0.815 491 A HN 0.554 nan 8.150 nan 0.000 0.449 492 E N -0.895 119.257 120.200 -0.080 0.000 2.060 492 E HA -0.135 4.216 4.350 0.001 0.000 0.189 492 E C 2.042 178.606 176.600 -0.061 0.000 0.974 492 E CA 0.873 57.235 56.400 -0.064 0.000 0.808 492 E CB -0.156 29.512 29.700 -0.054 0.000 0.768 492 E HN 0.722 nan 8.360 nan 0.000 0.453 493 E N 0.133 120.294 120.200 -0.065 0.000 2.216 493 E HA -0.083 4.268 4.350 0.001 0.000 0.192 493 E C 1.333 177.895 176.600 -0.062 0.000 0.988 493 E CA 0.524 56.892 56.400 -0.053 0.000 0.834 493 E CB 0.192 29.866 29.700 -0.044 0.000 0.772 493 E HN 0.294 nan 8.360 nan 0.000 0.479 494 L N 1.523 122.687 121.223 -0.098 0.000 2.791 494 L HA 0.216 4.557 4.340 0.001 0.000 0.239 494 L C 0.664 177.467 176.870 -0.113 0.000 1.203 494 L CA -0.533 54.233 54.840 -0.124 0.000 1.002 494 L CB 0.429 42.349 42.059 -0.230 0.000 1.295 494 L HN -0.012 nan 8.230 nan 0.000 0.504 495 S N 1.119 116.768 115.700 -0.085 0.000 2.562 495 S HA 0.450 4.921 4.470 0.001 0.000 0.281 495 S C -0.338 174.225 174.600 -0.061 0.000 1.333 495 S CA -0.334 57.821 58.200 -0.075 0.000 1.052 495 S CB 0.781 63.945 63.200 -0.060 0.000 0.884 495 S HN 0.245 nan 8.310 nan 0.000 0.506 496 L N 3.194 124.382 121.223 -0.058 0.000 2.322 496 L HA 0.398 4.739 4.340 0.001 0.000 0.281 496 L C 0.408 177.257 176.870 -0.035 0.000 1.014 496 L CA -0.749 54.063 54.840 -0.046 0.000 0.815 496 L CB 1.973 44.003 42.059 -0.048 0.000 1.247 496 L HN 0.737 nan 8.230 nan 0.000 0.421 497 S N 3.130 118.813 115.700 -0.029 0.000 2.563 497 S HA 0.020 4.491 4.470 0.001 0.000 0.284 497 S C -1.664 172.923 174.600 -0.022 0.000 1.331 497 S CA -0.780 57.406 58.200 -0.024 0.000 1.047 497 S CB 0.472 63.660 63.200 -0.021 0.000 0.859 497 S HN 0.497 nan 8.310 nan 0.000 0.514 498 P HA -0.115 nan 4.420 nan 0.000 0.222 498 P C 0.292 177.583 177.300 -0.014 0.000 1.142 498 P CA 1.170 64.260 63.100 -0.016 0.000 0.788 498 P CB -0.096 31.595 31.700 -0.015 0.000 0.767 499 D N -2.767 117.623 120.400 -0.016 0.000 2.501 499 D HA 0.277 4.918 4.640 0.001 0.000 0.224 499 D C 0.246 176.535 176.300 -0.018 0.000 1.202 499 D CA -0.553 53.438 54.000 -0.015 0.000 0.829 499 D CB -0.468 40.322 40.800 -0.015 0.000 1.023 499 D HN -0.046 nan 8.370 nan 0.000 0.499 500 A N 1.341 124.150 122.820 -0.019 0.000 2.561 500 A HA 0.306 4.627 4.320 0.001 0.000 0.234 500 A C -1.992 175.579 177.584 -0.022 0.000 1.055 500 A CA -0.736 51.287 52.037 -0.022 0.000 0.756 500 A CB -0.233 18.753 19.000 -0.023 0.000 0.986 500 A HN 0.134 nan 8.150 nan 0.000 0.505 501 P HA 0.302 nan 4.420 nan 0.000 0.265 501 P C 1.086 178.376 177.300 -0.018 0.000 1.193 501 P CA 1.636 64.717 63.100 -0.031 0.000 0.765 501 P CB 0.685 32.353 31.700 -0.052 0.000 0.823 502 G N 1.721 110.515 108.800 -0.010 0.000 2.254 502 G HA2 -0.016 3.945 3.960 0.001 0.000 0.225 502 G HA3 -0.016 3.945 3.960 0.001 0.000 0.225 502 G C 0.679 175.588 174.900 0.015 0.000 1.003 502 G CA 0.174 45.277 45.100 0.005 0.000 0.622 502 G HN 0.990 nan 8.290 nan 0.000 0.507 503 G N -0.119 108.687 108.800 0.009 0.000 2.601 503 G HA2 0.002 3.963 3.960 0.001 0.000 0.261 503 G HA3 0.002 3.963 3.960 0.001 0.000 0.261 503 G C 0.749 175.672 174.900 0.038 0.000 1.289 503 G CA 0.944 46.053 45.100 0.016 0.000 0.920 503 G HN 1.803 nan 8.290 nan 0.000 0.571 504 M N -1.191 118.442 119.600 0.054 0.000 2.360 504 M HA -0.198 4.283 4.480 0.001 0.000 0.202 504 M C 1.380 177.738 176.300 0.097 0.000 0.390 504 M CA 0.551 55.920 55.300 0.115 0.000 0.470 504 M CB -1.305 31.417 32.600 0.203 0.000 1.637 504 M HN 0.521 nan 8.290 nan 0.000 0.885 505 I N 0.258 120.854 120.570 0.044 0.000 2.226 505 I HA -0.236 3.935 4.170 0.001 0.000 0.245 505 I C 2.413 178.533 176.117 0.005 0.000 1.100 505 I CA 2.657 63.962 61.300 0.009 0.000 1.374 505 I CB -1.053 36.944 38.000 -0.004 0.000 1.057 505 I HN 0.652 nan 8.210 nan 0.000 0.413 506 E N 0.579 120.799 120.200 0.034 0.000 2.122 506 E HA -0.215 4.135 4.350 0.001 0.000 0.190 506 E C 2.377 179.013 176.600 0.060 0.000 0.977 506 E CA 0.566 56.980 56.400 0.025 0.000 0.820 506 E CB -0.700 29.012 29.700 0.020 0.000 0.770 506 E HN 0.239 nan 8.360 nan 0.000 0.462 507 F N 2.285 122.198 119.950 -0.061 0.000 2.095 507 F HA -0.042 4.486 4.527 0.002 0.000 0.298 507 F C 2.146 177.889 175.800 -0.095 0.000 1.104 507 F CA 1.669 59.627 58.000 -0.070 0.000 1.232 507 F CB -0.161 38.811 39.000 -0.047 0.000 0.987 507 F HN -0.114 nan 8.300 nan 0.000 0.475 508 R N -0.235 120.152 120.500 -0.189 0.000 2.092 508 R HA -0.126 4.215 4.340 0.001 0.000 0.231 508 R C 2.507 178.634 176.300 -0.288 0.000 1.119 508 R CA 1.266 57.174 56.100 -0.321 0.000 0.970 508 R CB -0.479 29.721 30.300 -0.166 0.000 0.864 508 R HN 0.284 nan 8.270 nan 0.000 0.440 509 R N 0.321 120.707 120.500 -0.191 0.000 2.081 509 R HA -0.105 4.236 4.340 0.001 0.000 0.235 509 R C 1.813 177.991 176.300 -0.203 0.000 1.131 509 R CA 1.878 57.869 56.100 -0.183 0.000 0.960 509 R CB -0.177 30.051 30.300 -0.120 0.000 0.856 509 R HN 0.147 nan 8.270 nan 0.000 0.436 510 T N 1.707 116.150 114.554 -0.184 0.000 2.746 510 T HA -0.095 4.256 4.350 0.001 0.000 0.267 510 T C 1.837 176.363 174.700 -0.290 0.000 1.039 510 T CA 1.119 63.113 62.100 -0.176 0.000 1.142 510 T CB -0.108 68.707 68.868 -0.088 0.000 0.866 510 T HN 0.174 nan 8.240 nan 0.000 0.444 511 L N 1.300 122.227 121.223 -0.493 0.000 2.042 511 L HA -0.159 4.182 4.340 0.001 0.000 0.210 511 L C 3.167 179.638 176.870 -0.665 0.000 1.076 511 L CA 1.860 56.203 54.840 -0.827 0.000 0.749 511 L CB -1.404 39.999 42.059 -1.093 0.000 0.893 511 L HN 0.486 nan 8.230 nan 0.000 0.432 512 T N -1.451 112.883 114.554 -0.365 0.000 2.720 512 T HA -0.212 4.139 4.350 0.001 0.000 0.268 512 T C 1.822 176.541 174.700 0.032 0.000 1.037 512 T CA 1.322 63.333 62.100 -0.147 0.000 1.144 512 T CB -0.582 68.002 68.868 -0.474 0.000 0.864 512 T HN 0.248 nan 8.240 nan 0.000 0.444 513 L N 0.774 121.961 121.223 -0.061 0.000 2.044 513 L HA 0.000 4.341 4.340 0.001 0.000 0.205 513 L C 3.226 180.167 176.870 0.119 0.000 1.075 513 L CA 1.403 56.268 54.840 0.043 0.000 0.747 513 L CB -0.935 41.100 42.059 -0.040 0.000 0.903 513 L HN 0.310 nan 8.230 nan 0.000 0.435 514 S N -0.084 115.604 115.700 -0.019 0.000 2.382 514 S HA -0.115 4.356 4.470 0.001 0.000 0.228 514 S C 1.877 176.540 174.600 0.104 0.000 1.027 514 S CA 1.362 59.576 58.200 0.023 0.000 0.991 514 S CB -0.367 62.762 63.200 -0.119 0.000 0.823 514 S HN 0.280 nan 8.310 nan 0.000 0.469 515 F N 0.156 120.094 119.950 -0.020 0.000 2.146 515 F HA -0.088 4.440 4.527 0.001 0.000 0.298 515 F C 2.164 177.926 175.800 -0.063 0.000 1.096 515 F CA 0.694 58.532 58.000 -0.270 0.000 1.275 515 F CB -0.332 38.616 39.000 -0.086 0.000 1.008 515 F HN 0.169 nan 8.300 nan 0.000 0.480 516 F N 0.504 120.640 119.950 0.311 0.000 2.120 516 F HA -0.319 4.208 4.527 0.001 0.000 0.300 516 F C 2.228 178.274 175.800 0.410 0.000 1.095 516 F CA 1.371 59.603 58.000 0.387 0.000 1.249 516 F CB -0.769 38.434 39.000 0.337 0.000 0.995 516 F HN -0.037 nan 8.300 nan 0.000 0.480 517 F N 1.459 121.506 119.950 0.162 0.000 2.091 517 F HA -0.225 4.303 4.527 0.001 0.000 0.299 517 F C 2.299 178.129 175.800 0.050 0.000 1.103 517 F CA 2.007 60.039 58.000 0.054 0.000 1.228 517 F CB -0.873 38.159 39.000 0.053 0.000 0.984 517 F HN -0.096 nan 8.300 nan 0.000 0.477 518 K N -0.927 119.448 120.400 -0.043 0.000 2.032 518 K HA -0.246 4.075 4.320 0.001 0.000 0.209 518 K C 2.142 178.769 176.600 0.045 0.000 1.048 518 K CA 1.903 58.101 56.287 -0.149 0.000 0.927 518 K CB -0.770 31.544 32.500 -0.311 0.000 0.712 518 K HN 0.332 nan 8.250 nan 0.000 0.441 519 F N 0.900 120.838 119.950 -0.019 0.000 2.102 519 F HA -0.264 4.263 4.527 0.001 0.000 0.298 519 F C 2.199 178.006 175.800 0.011 0.000 1.105 519 F CA 1.294 59.341 58.000 0.079 0.000 1.239 519 F CB -0.843 38.211 39.000 0.091 0.000 0.991 519 F HN 0.065 nan 8.300 nan 0.000 0.474 520 Y N 0.696 120.762 120.300 -0.390 0.000 2.114 520 Y HA -0.270 4.281 4.550 0.001 0.000 0.282 520 Y C 2.168 178.010 175.900 -0.095 0.000 1.165 520 Y CA 2.280 60.215 58.100 -0.276 0.000 1.148 520 Y CB -0.626 37.544 38.460 -0.483 0.000 0.972 520 Y HN 0.140 nan 8.280 nan 0.000 0.504 521 L N -1.023 120.060 121.223 -0.235 0.000 2.156 521 L HA -0.184 4.157 4.340 0.001 0.000 0.208 521 L C 2.231 178.952 176.870 -0.248 0.000 1.095 521 L CA 1.649 56.301 54.840 -0.313 0.000 0.770 521 L CB -0.723 41.084 42.059 -0.421 0.000 0.914 521 L HN 0.276 nan 8.230 nan 0.000 0.439 522 T N -0.686 113.758 114.554 -0.182 0.000 2.770 522 T HA -0.115 4.236 4.350 0.001 0.000 0.263 522 T C 2.034 176.569 174.700 -0.276 0.000 1.039 522 T CA 0.965 62.980 62.100 -0.143 0.000 1.142 522 T CB -0.121 68.752 68.868 0.009 0.000 0.868 522 T HN 0.022 nan 8.240 nan 0.000 0.435 523 V N 1.798 121.474 119.914 -0.397 0.000 2.287 523 V HA -0.145 3.976 4.120 0.001 0.000 0.248 523 V C 2.524 178.254 176.094 -0.606 0.000 1.053 523 V CA 1.498 63.410 62.300 -0.648 0.000 1.027 523 V CB -0.705 30.562 31.823 -0.927 0.000 0.646 523 V HN 0.435 nan 8.190 nan 0.000 0.447 524 L N -0.337 120.649 121.223 -0.394 0.000 2.042 524 L HA -0.230 4.111 4.340 0.001 0.000 0.210 524 L C 2.659 179.357 176.870 -0.287 0.000 1.076 524 L CA 1.846 56.498 54.840 -0.312 0.000 0.749 524 L CB -0.605 41.268 42.059 -0.309 0.000 0.893 524 L HN 0.322 nan 8.230 nan 0.000 0.432 525 K N 0.601 120.842 120.400 -0.265 0.000 2.148 525 K HA -0.191 4.129 4.320 0.001 0.000 0.204 525 K C 2.011 178.469 176.600 -0.236 0.000 1.050 525 K CA 1.341 57.506 56.287 -0.204 0.000 0.942 525 K CB 0.137 32.545 32.500 -0.153 0.000 0.724 525 K HN 0.251 nan 8.250 nan 0.000 0.446 526 K N 0.203 120.381 120.400 -0.369 0.000 2.228 526 K HA 0.010 4.331 4.320 0.001 0.000 0.202 526 K C 1.956 178.292 176.600 -0.440 0.000 1.051 526 K CA 0.505 56.540 56.287 -0.420 0.000 0.960 526 K CB 0.147 32.251 32.500 -0.660 0.000 0.743 526 K HN 0.073 nan 8.250 nan 0.000 0.458 527 L N 0.251 121.169 121.223 -0.509 0.000 2.038 527 L HA 0.080 4.420 4.340 0.001 0.000 0.205 527 L C 1.670 178.421 176.870 -0.199 0.000 1.151 527 L CA 0.504 55.146 54.840 -0.329 0.000 0.799 527 L CB -1.337 40.493 42.059 -0.382 0.000 0.926 527 L HN 0.215 nan 8.230 nan 0.000 0.457 528 G N 0.000 108.689 108.800 -0.185 0.000 5.446 528 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 528 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 528 G CA 0.000 45.027 45.100 -0.122 0.000 0.502 528 G HN 0.000 nan 8.290 nan 0.000 0.925