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 3ns1_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 0.000 177.316 177.300 0.026 0.000 1.155 224 P CA 0.000 63.053 63.100 -0.078 0.000 0.800 224 P CB 0.000 31.608 31.700 -0.154 0.000 0.726 225 K N -0.137 120.325 120.400 0.103 0.000 2.303 225 K HA 0.703 5.030 4.320 0.011 0.000 0.233 225 K C -0.098 176.639 176.600 0.228 0.000 1.046 225 K CA -1.206 55.164 56.287 0.137 0.000 0.895 225 K CB 1.450 33.997 32.500 0.079 0.000 1.220 225 K HN 0.272 nan 8.250 nan 0.000 0.470 226 Q N 1.324 121.208 119.800 0.140 0.000 2.311 226 Q HA 0.217 4.564 4.340 0.011 0.000 0.272 226 Q C -1.161 174.848 176.000 0.016 0.000 1.012 226 Q CA -0.223 55.633 55.803 0.089 0.000 0.891 226 Q CB 0.556 29.316 28.738 0.038 0.000 1.201 226 Q HN 0.518 nan 8.270 nan 0.000 0.391 227 L N 3.207 124.388 121.223 -0.069 0.000 2.342 227 L HA 0.643 4.990 4.340 0.011 0.000 0.271 227 L C -0.136 176.478 176.870 -0.427 0.000 1.008 227 L CA -1.009 53.679 54.840 -0.253 0.000 0.818 227 L CB 2.003 43.878 42.059 -0.306 0.000 1.296 227 L HN 0.748 nan 8.230 nan 0.000 0.427 228 R N 1.986 122.158 120.500 -0.548 0.000 2.534 228 R HA 0.644 4.991 4.340 0.011 0.000 0.301 228 R C -1.901 174.032 176.300 -0.613 0.000 0.961 228 R CA -0.417 55.431 56.100 -0.421 0.000 0.871 228 R CB 1.425 31.622 30.300 -0.171 0.000 1.170 228 R HN 0.435 nan 8.270 nan 0.000 0.446 229 F N 1.731 121.726 119.950 0.075 0.000 2.540 229 F HA 0.391 4.925 4.527 0.011 0.000 0.317 229 F C -0.139 175.686 175.800 0.041 0.000 1.104 229 F CA -0.879 57.131 58.000 0.016 0.000 0.913 229 F CB 2.487 41.436 39.000 -0.084 0.000 1.170 229 F HN 0.359 nan 8.300 nan 0.000 0.450 230 E N 1.108 121.428 120.200 0.200 0.000 2.176 230 E HA 0.577 4.934 4.350 0.011 0.000 0.267 230 E C -0.169 176.483 176.600 0.086 0.000 0.893 230 E CA -0.603 55.867 56.400 0.117 0.000 0.761 230 E CB 2.223 31.968 29.700 0.075 0.000 1.133 230 E HN 0.791 nan 8.360 nan 0.000 0.409 231 G N 1.480 110.324 108.800 0.074 0.000 3.016 231 G HA2 0.119 4.085 3.960 0.011 0.000 0.270 231 G HA3 0.119 4.085 3.960 0.011 0.000 0.270 231 G C 0.313 175.232 174.900 0.032 0.000 1.352 231 G CA -0.388 44.739 45.100 0.045 0.000 1.060 231 G HN 0.541 nan 8.290 nan 0.000 0.538 232 E N -0.810 119.401 120.200 0.019 0.000 2.153 232 E HA -0.057 4.300 4.350 0.011 0.000 0.194 232 E C 2.118 178.729 176.600 0.017 0.000 0.988 232 E CA 0.974 57.382 56.400 0.013 0.000 0.811 232 E CB 0.116 29.818 29.700 0.004 0.000 0.746 232 E HN 0.347 nan 8.360 nan 0.000 0.466 233 R N -1.066 119.449 120.500 0.025 0.000 2.568 233 R HA 0.219 4.566 4.340 0.011 0.000 0.254 233 R C -0.540 175.786 176.300 0.044 0.000 0.925 233 R CA -0.018 56.097 56.100 0.025 0.000 1.025 233 R CB 1.748 32.056 30.300 0.014 0.000 1.428 233 R HN -0.121 nan 8.270 nan 0.000 0.573 234 V N 1.114 121.067 119.914 0.065 0.000 2.823 234 V HA 0.411 4.538 4.120 0.011 0.000 0.312 234 V C -0.406 175.758 176.094 0.116 0.000 1.072 234 V CA -0.656 61.703 62.300 0.099 0.000 0.937 234 V CB 2.306 34.214 31.823 0.142 0.000 1.013 234 V HN 0.005 nan 8.190 nan 0.000 0.430 235 T N 3.869 118.492 114.554 0.115 0.000 2.792 235 T HA 0.428 4.785 4.350 0.011 0.000 0.280 235 T C -1.246 173.567 174.700 0.188 0.000 0.990 235 T CA -0.273 61.902 62.100 0.125 0.000 0.960 235 T CB 1.238 70.127 68.868 0.035 0.000 0.939 235 T HN 0.695 nan 8.240 nan 0.000 0.439 236 W N 5.730 127.051 121.300 0.035 0.000 2.600 236 W HA 0.555 5.222 4.660 0.011 0.000 0.325 236 W C -2.093 174.413 176.519 -0.022 0.000 1.034 236 W CA -1.486 55.884 57.345 0.042 0.000 1.226 236 W CB 0.768 30.313 29.460 0.142 0.000 1.379 236 W HN 0.382 nan 8.180 nan 0.000 0.466 237 I N 5.347 125.892 120.570 -0.042 0.000 2.389 237 I HA 0.085 4.262 4.170 0.011 0.000 0.288 237 I C -0.153 175.861 176.117 -0.172 0.000 0.999 237 I CA -0.795 60.464 61.300 -0.068 0.000 1.129 237 I CB 1.441 39.374 38.000 -0.112 0.000 1.288 237 I HN 0.409 nan 8.210 nan 0.000 0.444 238 Q N 4.935 124.708 119.800 -0.046 0.000 2.406 238 Q HA 0.532 4.879 4.340 0.011 0.000 0.242 238 Q C -0.270 175.628 176.000 -0.170 0.000 1.036 238 Q CA -0.233 55.470 55.803 -0.167 0.000 0.904 238 Q CB 0.979 29.557 28.738 -0.266 0.000 1.244 238 Q HN 0.744 nan 8.270 nan 0.000 0.478 239 A N 2.723 125.462 122.820 -0.134 0.000 2.366 239 A HA 0.374 4.701 4.320 0.011 0.000 0.272 239 A C 0.774 178.415 177.584 0.096 0.000 1.135 239 A CA 0.073 52.096 52.037 -0.023 0.000 0.804 239 A CB 0.449 19.427 19.000 -0.037 0.000 1.064 239 A HN 0.905 nan 8.150 nan 0.000 0.499 240 S N 1.167 116.978 115.700 0.185 0.000 2.535 240 S HA 0.226 4.703 4.470 0.011 0.000 0.214 240 S C 0.552 175.258 174.600 0.176 0.000 0.980 240 S CA 0.535 58.921 58.200 0.310 0.000 0.907 240 S CB 0.077 63.466 63.200 0.316 0.000 0.790 240 S HN 0.662 nan 8.310 nan 0.000 0.510 241 T N 1.640 116.258 114.554 0.108 0.000 2.993 241 T HA 0.417 4.774 4.350 0.011 0.000 0.312 241 T C 0.347 175.073 174.700 0.043 0.000 1.115 241 T CA -0.637 61.503 62.100 0.067 0.000 1.027 241 T CB 1.626 70.525 68.868 0.053 0.000 1.116 241 T HN 0.046 nan 8.240 nan 0.000 0.464 242 L N 4.156 125.398 121.223 0.032 0.000 2.021 242 L HA -0.124 4.223 4.340 0.011 0.000 0.215 242 L C 2.018 178.894 176.870 0.010 0.000 1.074 242 L CA 2.198 57.048 54.840 0.017 0.000 0.760 242 L CB -0.599 41.467 42.059 0.011 0.000 0.889 242 L HN 0.556 nan 8.230 nan 0.000 0.433 243 K N 0.108 120.515 120.400 0.012 0.000 2.009 243 K HA -0.172 4.155 4.320 0.011 0.000 0.210 243 K C 1.965 178.570 176.600 0.008 0.000 1.049 243 K CA 1.879 58.171 56.287 0.008 0.000 0.929 243 K CB -0.636 31.869 32.500 0.009 0.000 0.714 243 K HN 0.442 nan 8.250 nan 0.000 0.440 244 E N 0.293 120.502 120.200 0.015 0.000 2.114 244 E HA -0.231 4.125 4.350 0.011 0.000 0.199 244 E C 1.913 178.516 176.600 0.005 0.000 1.008 244 E CA 1.367 57.775 56.400 0.014 0.000 0.810 244 E CB -0.252 29.462 29.700 0.023 0.000 0.739 244 E HN 0.172 nan 8.360 nan 0.000 0.456 245 L N 0.692 121.915 121.223 -0.000 0.000 2.017 245 L HA -0.162 4.185 4.340 0.011 0.000 0.208 245 L C 2.028 178.891 176.870 -0.012 0.000 1.073 245 L CA 1.618 56.449 54.840 -0.015 0.000 0.745 245 L CB -0.282 41.766 42.059 -0.019 0.000 0.894 245 L HN 0.092 nan 8.230 nan 0.000 0.432 246 L N -0.520 120.698 121.223 -0.008 0.000 2.093 246 L HA -0.163 4.184 4.340 0.011 0.000 0.208 246 L C 2.307 179.171 176.870 -0.010 0.000 1.085 246 L CA 1.050 55.884 54.840 -0.010 0.000 0.755 246 L CB -0.973 41.080 42.059 -0.010 0.000 0.904 246 L HN 0.277 nan 8.230 nan 0.000 0.435 247 D N 0.470 120.867 120.400 -0.006 0.000 2.106 247 D HA -0.200 4.447 4.640 0.011 0.000 0.191 247 D C 2.375 178.675 176.300 0.001 0.000 0.997 247 D CA 1.430 55.427 54.000 -0.006 0.000 0.834 247 D CB -0.256 40.544 40.800 0.001 0.000 0.956 247 D HN 0.252 nan 8.370 nan 0.000 0.448 248 L N 0.133 121.368 121.223 0.021 0.000 2.046 248 L HA -0.166 4.181 4.340 0.011 0.000 0.208 248 L C 2.310 179.222 176.870 0.070 0.000 1.077 248 L CA 0.963 55.846 54.840 0.072 0.000 0.747 248 L CB -0.229 41.859 42.059 0.048 0.000 0.896 248 L HN -0.062 nan 8.230 nan 0.000 0.432 249 K N 0.194 120.606 120.400 0.019 0.000 2.283 249 K HA -0.063 4.264 4.320 0.011 0.000 0.202 249 K C 1.859 178.456 176.600 -0.006 0.000 1.048 249 K CA 1.169 57.462 56.287 0.008 0.000 0.948 249 K CB -0.138 32.354 32.500 -0.014 0.000 0.742 249 K HN 0.276 nan 8.250 nan 0.000 0.458 250 A N 0.236 123.042 122.820 -0.023 0.000 1.855 250 A HA -0.124 4.202 4.320 0.011 0.000 0.213 250 A C 1.975 179.502 177.584 -0.096 0.000 1.195 250 A CA 1.190 53.199 52.037 -0.047 0.000 0.610 250 A CB -0.462 18.513 19.000 -0.042 0.000 0.837 250 A HN 0.401 nan 8.150 nan 0.000 0.444 251 Q N -0.533 119.174 119.800 -0.156 0.000 2.226 251 Q HA -0.091 4.256 4.340 0.011 0.000 0.204 251 Q C -0.193 175.440 176.000 -0.612 0.000 0.975 251 Q CA 1.142 56.715 55.803 -0.383 0.000 0.866 251 Q CB -0.008 28.444 28.738 -0.477 0.000 0.915 251 Q HN 0.751 nan 8.270 nan 0.000 0.440 252 H N -1.469 117.591 119.070 -0.017 0.000 2.488 252 H HA 0.178 4.741 4.556 0.011 0.000 0.237 252 H C -2.138 173.177 175.328 -0.021 0.000 1.395 252 H CA -1.876 54.162 56.048 -0.016 0.000 1.491 252 H CB 1.169 30.920 29.762 -0.018 0.000 1.567 252 H HN 0.074 nan 8.280 nan 0.000 0.508 253 P HA -0.144 nan 4.420 nan 0.000 0.223 253 P C 1.609 178.926 177.300 0.027 0.000 1.151 253 P CA 0.960 64.073 63.100 0.022 0.000 0.787 253 P CB 0.477 32.179 31.700 0.003 0.000 0.788 254 E N 0.057 120.288 120.200 0.052 0.000 2.481 254 E HA 0.053 4.410 4.350 0.011 0.000 0.195 254 E C 0.599 177.224 176.600 0.042 0.000 1.047 254 E CA 0.015 56.447 56.400 0.052 0.000 0.867 254 E CB -0.882 28.859 29.700 0.069 0.000 0.858 254 E HN 0.021 nan 8.360 nan 0.000 0.513 255 A N 1.670 124.508 122.820 0.030 0.000 2.498 255 A HA 0.183 4.510 4.320 0.011 0.000 0.239 255 A C 0.238 177.769 177.584 -0.089 0.000 1.068 255 A CA -0.074 51.950 52.037 -0.022 0.000 0.766 255 A CB 0.364 19.348 19.000 -0.027 0.000 1.003 255 A HN 0.006 nan 8.150 nan 0.000 0.497 256 K N 1.994 122.303 120.400 -0.153 0.000 2.185 256 K HA 0.412 4.739 4.320 0.011 0.000 0.269 256 K C -0.626 175.817 176.600 -0.262 0.000 0.987 256 K CA -0.288 55.839 56.287 -0.267 0.000 0.865 256 K CB 1.244 33.460 32.500 -0.473 0.000 1.090 256 K HN 0.653 nan 8.250 nan 0.000 0.450 257 L N 3.169 124.251 121.223 -0.235 0.000 2.371 257 L HA 0.363 4.710 4.340 0.011 0.000 0.272 257 L C -0.074 176.650 176.870 -0.243 0.000 1.124 257 L CA -0.736 53.970 54.840 -0.224 0.000 0.816 257 L CB 1.164 43.131 42.059 -0.153 0.000 1.129 257 L HN 0.171 nan 8.230 nan 0.000 0.448 258 V N 4.161 123.904 119.914 -0.285 0.000 2.577 258 V HA 0.309 4.436 4.120 0.011 0.000 0.303 258 V C 0.438 176.444 176.094 -0.146 0.000 1.042 258 V CA -0.374 61.796 62.300 -0.216 0.000 0.872 258 V CB 2.119 33.786 31.823 -0.260 0.000 0.998 258 V HN 0.638 nan 8.190 nan 0.000 0.423 259 V N 3.489 123.373 119.914 -0.051 0.000 3.405 259 V HA 0.267 4.394 4.120 0.011 0.000 0.211 259 V C 2.083 178.210 176.094 0.054 0.000 1.151 259 V CA 1.300 63.600 62.300 0.001 0.000 1.323 259 V CB -0.323 31.503 31.823 0.006 0.000 1.357 259 V HN 0.853 nan 8.190 nan 0.000 0.506 260 G N -0.716 108.117 108.800 0.055 0.000 2.623 260 G HA2 -0.101 3.865 3.960 0.011 0.000 0.214 260 G HA3 -0.101 3.865 3.960 0.011 0.000 0.214 260 G C 0.819 175.773 174.900 0.090 0.000 1.138 260 G CA 0.849 45.995 45.100 0.076 0.000 0.794 260 G HN 0.620 nan 8.290 nan 0.000 0.535 261 N N -0.536 118.216 118.700 0.085 0.000 2.863 261 N HA -0.239 4.508 4.740 0.011 0.000 0.245 261 N C 1.494 177.062 175.510 0.097 0.000 1.001 261 N CA 1.984 55.095 53.050 0.100 0.000 0.901 261 N CB -1.688 36.882 38.487 0.138 0.000 1.124 261 N HN 0.412 nan 8.380 nan 0.000 0.582 262 T N -4.014 110.592 114.554 0.087 0.000 3.163 262 T HA 0.072 4.429 4.350 0.011 0.000 0.260 262 T C 1.288 176.040 174.700 0.086 0.000 1.156 262 T CA 1.407 63.560 62.100 0.088 0.000 1.072 262 T CB 0.254 69.175 68.868 0.087 0.000 0.937 262 T HN 0.427 nan 8.240 nan 0.000 0.528 263 E N 0.214 120.463 120.200 0.082 0.000 2.378 263 E HA 0.242 4.599 4.350 0.011 0.000 0.200 263 E C 1.809 178.473 176.600 0.107 0.000 0.882 263 E CA -0.169 56.279 56.400 0.081 0.000 1.061 263 E CB -0.220 29.515 29.700 0.057 0.000 1.049 263 E HN 0.225 nan 8.360 nan 0.000 0.494 264 I N 1.570 122.192 120.570 0.088 0.000 2.208 264 I HA -0.119 4.058 4.170 0.011 0.000 0.245 264 I C 2.299 178.531 176.117 0.191 0.000 1.097 264 I CA 1.823 63.198 61.300 0.125 0.000 1.363 264 I CB -1.616 36.404 38.000 0.032 0.000 1.051 264 I HN 0.336 nan 8.210 nan 0.000 0.413 265 G N 1.382 110.277 108.800 0.159 0.000 2.440 265 G HA2 -0.216 3.751 3.960 0.011 0.000 0.218 265 G HA3 -0.216 3.751 3.960 0.011 0.000 0.218 265 G C 1.611 176.625 174.900 0.190 0.000 1.154 265 G CA 0.380 45.575 45.100 0.158 0.000 0.767 265 G HN 0.230 nan 8.290 nan 0.000 0.552 266 I N 1.253 121.961 120.570 0.230 0.000 2.286 266 I HA -0.104 4.072 4.170 0.011 0.000 0.248 266 I C 2.543 178.858 176.117 0.330 0.000 1.115 266 I CA 1.065 62.574 61.300 0.347 0.000 1.392 266 I CB -1.097 37.035 38.000 0.220 0.000 1.065 266 I HN 0.372 nan 8.210 nan 0.000 0.418 267 E N 0.145 120.490 120.200 0.242 0.000 2.158 267 E HA -0.111 4.246 4.350 0.011 0.000 0.191 267 E C 2.284 178.978 176.600 0.157 0.000 0.982 267 E CA 0.877 57.412 56.400 0.225 0.000 0.823 267 E CB -0.037 29.836 29.700 0.289 0.000 0.766 267 E HN 0.478 nan 8.360 nan 0.000 0.468 268 M N 0.461 120.150 119.600 0.148 0.000 2.236 268 M HA -0.067 4.420 4.480 0.011 0.000 0.266 268 M C 2.347 178.626 176.300 -0.034 0.000 1.070 268 M CA 1.103 56.429 55.300 0.043 0.000 1.137 268 M CB -0.026 32.620 32.600 0.076 0.000 1.378 268 M HN -0.094 nan 8.290 nan 0.000 0.426 269 K N 0.322 120.675 120.400 -0.078 0.000 2.021 269 K HA -0.034 4.293 4.320 0.011 0.000 0.205 269 K C 1.422 177.768 176.600 -0.423 0.000 1.047 269 K CA 1.394 57.469 56.287 -0.352 0.000 0.943 269 K CB 0.189 32.306 32.500 -0.639 0.000 0.725 269 K HN 0.147 nan 8.250 nan 0.000 0.439 270 F N 0.185 120.152 119.950 0.028 0.000 2.390 270 F HA 0.183 4.717 4.527 0.012 0.000 0.281 270 F C 1.887 177.701 175.800 0.023 0.000 1.016 270 F CA 0.299 58.314 58.000 0.024 0.000 1.286 270 F CB 0.054 39.071 39.000 0.029 0.000 1.134 270 F HN -0.255 nan 8.300 nan 0.000 0.597 271 K N 0.206 120.743 120.400 0.229 0.000 2.486 271 K HA 0.018 4.345 4.320 0.011 0.000 0.194 271 K C -0.040 176.602 176.600 0.069 0.000 1.033 271 K CA 0.658 57.028 56.287 0.139 0.000 1.004 271 K CB -0.070 32.517 32.500 0.145 0.000 0.798 271 K HN 0.164 nan 8.250 nan 0.000 0.495 272 N N 0.135 118.856 118.700 0.035 0.000 2.994 272 N HA -0.148 4.599 4.740 0.011 0.000 0.221 272 N C -0.845 174.609 175.510 -0.092 0.000 0.900 272 N CA 0.694 53.728 53.050 -0.027 0.000 1.008 272 N CB -0.776 37.702 38.487 -0.015 0.000 1.053 272 N HN 0.237 nan 8.380 nan 0.000 0.580 273 Q N 0.730 120.447 119.800 -0.139 0.000 2.474 273 Q HA 0.321 4.668 4.340 0.011 0.000 0.256 273 Q C 0.337 176.056 176.000 -0.468 0.000 1.048 273 Q CA 0.247 55.828 55.803 -0.371 0.000 0.922 273 Q CB 0.968 29.365 28.738 -0.568 0.000 1.288 273 Q HN 0.442 nan 8.270 nan 0.000 0.484 274 L N 1.200 122.063 121.223 -0.599 0.000 2.409 274 L HA 0.477 4.824 4.340 0.011 0.000 0.272 274 L C -1.775 174.773 176.870 -0.537 0.000 0.980 274 L CA -0.327 54.254 54.840 -0.432 0.000 0.826 274 L CB 1.211 43.154 42.059 -0.194 0.000 1.268 274 L HN 0.462 nan 8.230 nan 0.000 0.407 275 F N 6.526 126.487 119.950 0.019 0.000 2.359 275 F HA 0.483 5.017 4.527 0.011 0.000 0.369 275 F C -1.420 174.386 175.800 0.010 0.000 1.084 275 F CA -1.351 56.655 58.000 0.011 0.000 1.096 275 F CB 1.092 40.094 39.000 0.004 0.000 1.335 275 F HN 0.442 nan 8.300 nan 0.000 0.457 276 P HA -0.127 nan 4.420 nan 0.000 0.228 276 P C 0.017 177.354 177.300 0.062 0.000 1.151 276 P CA 1.029 64.175 63.100 0.078 0.000 0.770 276 P CB 0.373 32.100 31.700 0.045 0.000 0.786 277 M N -0.147 119.490 119.600 0.063 0.000 2.183 277 M HA 0.434 4.921 4.480 0.011 0.000 0.277 277 M C -1.769 174.506 176.300 -0.042 0.000 0.995 277 M CA -0.673 54.619 55.300 -0.013 0.000 0.969 277 M CB 1.702 34.246 32.600 -0.093 0.000 1.659 277 M HN -0.342 nan 8.290 nan 0.000 0.462 278 I N 5.442 125.962 120.570 -0.084 0.000 2.530 278 I HA 0.579 4.756 4.170 0.011 0.000 0.297 278 I C -1.024 174.848 176.117 -0.408 0.000 1.011 278 I CA -0.773 60.386 61.300 -0.234 0.000 1.107 278 I CB 2.237 40.106 38.000 -0.218 0.000 1.285 278 I HN 0.692 nan 8.210 nan 0.000 0.436 279 I N 5.000 125.292 120.570 -0.463 0.000 2.545 279 I HA 0.316 4.493 4.170 0.011 0.000 0.292 279 I C -0.890 174.889 176.117 -0.564 0.000 1.040 279 I CA -0.528 60.490 61.300 -0.470 0.000 1.068 279 I CB 2.119 39.965 38.000 -0.257 0.000 1.251 279 I HN 0.499 nan 8.210 nan 0.000 0.424 280 C N 8.497 127.428 119.300 -0.615 0.000 2.291 280 C HA 0.534 5.001 4.460 0.011 0.000 0.322 280 C C -1.608 173.229 174.990 -0.255 0.000 1.205 280 C CA -1.566 57.170 59.018 -0.469 0.000 1.495 280 C CB 0.656 28.108 27.740 -0.481 0.000 2.127 280 C HN 0.624 nan 8.230 nan 0.000 0.452 281 P HA 0.133 nan 4.420 nan 0.000 0.261 281 P C 1.160 178.460 177.300 0.000 0.000 1.268 281 P CA 0.556 63.613 63.100 -0.071 0.000 0.833 281 P CB 0.167 31.833 31.700 -0.057 0.000 1.231 282 A N 0.060 122.876 122.820 -0.007 0.000 1.917 282 A HA -0.176 4.151 4.320 0.011 0.000 0.219 282 A C 1.852 179.577 177.584 0.234 0.000 1.182 282 A CA 1.353 53.444 52.037 0.089 0.000 0.633 282 A CB -1.807 17.249 19.000 0.094 0.000 0.819 282 A HN 0.176 nan 8.150 nan 0.000 0.448 283 W N 0.046 121.376 121.300 0.050 0.000 2.465 283 W HA 0.140 4.807 4.660 0.011 0.000 0.268 283 W C 0.589 177.124 176.519 0.027 0.000 1.242 283 W CA -0.510 56.861 57.345 0.044 0.000 1.248 283 W CB -0.862 28.630 29.460 0.053 0.000 1.118 283 W HN 0.150 nan 8.180 nan 0.000 0.587 284 I N 3.541 124.253 120.570 0.237 0.000 2.587 284 I HA -0.034 4.143 4.170 0.011 0.000 0.284 284 I C -1.731 174.441 176.117 0.091 0.000 1.134 284 I CA -1.435 59.946 61.300 0.134 0.000 1.410 284 I CB 0.069 38.120 38.000 0.085 0.000 1.392 284 I HN -0.440 nan 8.210 nan 0.000 0.545 285 P HA 0.282 nan 4.420 nan 0.000 0.277 285 P C -1.062 176.253 177.300 0.026 0.000 1.240 285 P CA -0.323 62.800 63.100 0.038 0.000 0.798 285 P CB 0.596 32.310 31.700 0.023 0.000 0.979 286 E N 0.232 120.441 120.200 0.015 0.000 7.836 286 E HA -0.173 4.184 4.350 0.011 0.000 0.464 286 E C 0.159 176.768 176.600 0.016 0.000 0.603 286 E CA 0.154 56.557 56.400 0.005 0.000 1.065 286 E CB -1.217 28.485 29.700 0.004 0.000 0.978 286 E HN 0.455 nan 8.360 nan 0.000 0.262 287 L N -0.545 120.684 121.223 0.010 0.000 4.733 287 L HA -0.383 3.964 4.340 0.011 0.000 0.388 287 L C 1.149 178.042 176.870 0.038 0.000 0.773 287 L CA 1.806 56.659 54.840 0.022 0.000 2.353 287 L CB -0.969 41.104 42.059 0.024 0.000 1.139 287 L HN 0.720 nan 8.230 nan 0.000 0.635 288 N N -0.360 118.364 118.700 0.041 0.000 2.171 288 N HA 0.323 5.070 4.740 0.011 0.000 0.212 288 N C 0.576 176.108 175.510 0.037 0.000 1.184 288 N CA 0.730 53.810 53.050 0.050 0.000 0.888 288 N CB 0.735 39.257 38.487 0.058 0.000 1.038 288 N HN 0.365 nan 8.380 nan 0.000 0.517 289 A N 1.110 123.937 122.820 0.012 0.000 2.425 289 A HA 0.420 4.747 4.320 0.011 0.000 0.249 289 A C 0.172 177.721 177.584 -0.058 0.000 1.084 289 A CA 0.054 52.080 52.037 -0.017 0.000 0.781 289 A CB 0.510 19.493 19.000 -0.029 0.000 1.019 289 A HN -0.041 nan 8.150 nan 0.000 0.490 290 V N 3.426 123.287 119.914 -0.089 0.000 2.349 290 V HA 0.355 4.481 4.120 0.011 0.000 0.284 290 V C -0.335 175.644 176.094 -0.192 0.000 1.014 290 V CA -0.328 61.838 62.300 -0.224 0.000 0.826 290 V CB 0.778 32.505 31.823 -0.161 0.000 1.009 290 V HN 0.989 nan 8.190 nan 0.000 0.431 291 E N 2.846 122.877 120.200 -0.281 0.000 2.222 291 E HA 0.483 4.840 4.350 0.011 0.000 0.267 291 E C -0.820 175.660 176.600 -0.200 0.000 0.884 291 E CA -0.725 55.589 56.400 -0.142 0.000 0.764 291 E CB 1.883 31.511 29.700 -0.120 0.000 1.169 291 E HN 0.663 nan 8.360 nan 0.000 0.413 292 H N 2.368 121.366 119.070 -0.121 0.000 2.556 292 H HA 0.208 4.771 4.556 0.011 0.000 0.240 292 H C 0.342 175.668 175.328 -0.003 0.000 1.543 292 H CA -0.479 55.531 56.048 -0.064 0.000 1.287 292 H CB 0.594 30.345 29.762 -0.019 0.000 1.529 292 H HN 0.626 nan 8.280 nan 0.000 0.553 293 G N 2.037 110.863 108.800 0.044 0.000 2.653 293 G HA2 0.026 3.993 3.960 0.011 0.000 0.265 293 G HA3 0.026 3.993 3.960 0.011 0.000 0.265 293 G C -0.901 174.094 174.900 0.158 0.000 1.237 293 G CA -0.897 44.242 45.100 0.064 0.000 0.946 293 G HN 0.282 nan 8.290 nan 0.000 0.522 294 P HA -0.014 nan 4.420 nan 0.000 0.219 294 P C 1.088 178.524 177.300 0.227 0.000 1.150 294 P CA 0.955 64.139 63.100 0.139 0.000 0.814 294 P CB 0.367 32.102 31.700 0.058 0.000 0.787 295 E N -0.219 120.070 120.200 0.149 0.000 2.299 295 E HA 0.197 4.554 4.350 0.011 0.000 0.193 295 E C 1.414 178.032 176.600 0.030 0.000 0.998 295 E CA 0.839 57.307 56.400 0.113 0.000 0.851 295 E CB 0.218 29.926 29.700 0.013 0.000 0.795 295 E HN 0.315 nan 8.360 nan 0.000 0.492 296 G N 0.312 109.024 108.800 -0.147 0.000 2.336 296 G HA2 0.337 4.303 3.960 0.011 0.000 0.286 296 G HA3 0.337 4.303 3.960 0.011 0.000 0.286 296 G C -1.537 173.092 174.900 -0.451 0.000 1.269 296 G CA -0.932 43.778 45.100 -0.650 0.000 0.873 296 G HN -0.006 nan 8.290 nan 0.000 0.494 297 I N 1.105 121.414 120.570 -0.436 0.000 2.404 297 I HA 0.564 4.741 4.170 0.011 0.000 0.293 297 I C 0.094 175.897 176.117 -0.522 0.000 0.992 297 I CA -0.774 60.199 61.300 -0.546 0.000 1.149 297 I CB 2.026 39.586 38.000 -0.733 0.000 1.315 297 I HN 0.401 nan 8.210 nan 0.000 0.446 298 S N 6.131 121.474 115.700 -0.594 0.000 2.437 298 S HA 0.668 5.145 4.470 0.011 0.000 0.305 298 S C -1.018 173.205 174.600 -0.628 0.000 1.109 298 S CA -0.391 57.547 58.200 -0.437 0.000 1.099 298 S CB 0.354 63.397 63.200 -0.262 0.000 1.004 298 S HN 0.332 nan 8.310 nan 0.000 0.475 299 F N 2.747 122.596 119.950 -0.168 0.000 2.467 299 F HA 0.527 5.061 4.527 0.011 0.000 0.336 299 F C 1.225 176.960 175.800 -0.108 0.000 1.123 299 F CA -0.687 57.232 58.000 -0.135 0.000 0.964 299 F CB 1.472 40.388 39.000 -0.140 0.000 1.136 299 F HN 0.737 nan 8.300 nan 0.000 0.447 300 G N 0.961 109.806 108.800 0.075 0.000 2.562 300 G HA2 0.276 4.243 3.960 0.011 0.000 0.233 300 G HA3 0.276 4.243 3.960 0.011 0.000 0.233 300 G C 0.795 175.726 174.900 0.051 0.000 1.266 300 G CA 0.086 45.211 45.100 0.041 0.000 0.852 300 G HN 0.928 nan 8.290 nan 0.000 0.581 301 A N 1.390 124.221 122.820 0.019 0.000 2.067 301 A HA 0.333 4.660 4.320 0.011 0.000 0.217 301 A C 2.439 180.031 177.584 0.015 0.000 1.156 301 A CA 1.856 53.898 52.037 0.007 0.000 0.683 301 A CB -0.150 18.847 19.000 -0.005 0.000 0.808 301 A HN 1.321 nan 8.150 nan 0.000 0.455 302 A N -1.296 121.538 122.820 0.025 0.000 2.251 302 A HA 0.276 4.603 4.320 0.011 0.000 0.209 302 A C 0.789 178.396 177.584 0.038 0.000 1.187 302 A CA -0.062 51.993 52.037 0.030 0.000 0.823 302 A CB -0.971 18.052 19.000 0.038 0.000 0.846 302 A HN 0.448 nan 8.150 nan 0.000 0.486 303 C N 1.502 120.828 119.300 0.043 0.000 2.596 303 C HA 0.411 4.878 4.460 0.011 0.000 0.414 303 C C 1.423 176.414 174.990 0.001 0.000 1.396 303 C CA -0.509 58.536 59.018 0.044 0.000 1.698 303 C CB -1.070 26.726 27.740 0.093 0.000 2.572 303 C HN 0.664 nan 8.230 nan 0.000 0.604 304 A N 4.083 126.904 122.820 0.003 0.000 2.445 304 A HA 0.321 4.648 4.320 0.011 0.000 0.242 304 A C 1.173 178.710 177.584 -0.078 0.000 1.075 304 A CA -0.325 51.701 52.037 -0.017 0.000 0.777 304 A CB 0.109 19.113 19.000 0.006 0.000 1.013 304 A HN 0.962 nan 8.150 nan 0.000 0.493 305 L N 2.081 123.245 121.223 -0.098 0.000 2.081 305 L HA -0.258 4.089 4.340 0.011 0.000 0.212 305 L C 2.855 179.620 176.870 -0.175 0.000 1.080 305 L CA 1.994 56.723 54.840 -0.184 0.000 0.754 305 L CB -0.532 41.381 42.059 -0.243 0.000 0.893 305 L HN 0.981 nan 8.230 nan 0.000 0.433 306 S N -1.614 114.025 115.700 -0.102 0.000 2.402 306 S HA -0.145 4.332 4.470 0.011 0.000 0.229 306 S C 2.058 176.617 174.600 -0.067 0.000 1.021 306 S CA 1.261 59.416 58.200 -0.075 0.000 0.974 306 S CB -0.314 62.868 63.200 -0.030 0.000 0.800 306 S HN 0.334 nan 8.310 nan 0.000 0.484 307 S N 1.592 117.259 115.700 -0.056 0.000 2.368 307 S HA -0.020 4.457 4.470 0.011 0.000 0.224 307 S C 1.993 176.565 174.600 -0.047 0.000 1.029 307 S CA 1.205 59.395 58.200 -0.017 0.000 0.988 307 S CB -0.645 62.573 63.200 0.029 0.000 0.838 307 S HN 0.440 nan 8.310 nan 0.000 0.462 308 V N 1.854 121.631 119.914 -0.229 0.000 2.287 308 V HA -0.237 3.890 4.120 0.011 0.000 0.248 308 V C 2.486 178.400 176.094 -0.300 0.000 1.053 308 V CA 2.178 64.149 62.300 -0.548 0.000 1.027 308 V CB -0.668 30.697 31.823 -0.764 0.000 0.646 308 V HN 0.529 nan 8.190 nan 0.000 0.447 309 E N 0.201 120.269 120.200 -0.220 0.000 2.051 309 E HA -0.275 4.082 4.350 0.011 0.000 0.192 309 E C 2.405 178.956 176.600 -0.083 0.000 0.991 309 E CA 1.517 57.826 56.400 -0.151 0.000 0.799 309 E CB -0.186 29.434 29.700 -0.133 0.000 0.748 309 E HN 0.434 nan 8.360 nan 0.000 0.449 310 K N -0.066 120.303 120.400 -0.051 0.000 2.032 310 K HA -0.147 4.179 4.320 0.011 0.000 0.209 310 K C 2.090 178.694 176.600 0.007 0.000 1.048 310 K CA 1.950 58.229 56.287 -0.012 0.000 0.927 310 K CB -0.386 32.116 32.500 0.004 0.000 0.712 310 K HN 0.168 nan 8.250 nan 0.000 0.441 311 T N 2.105 116.682 114.554 0.037 0.000 2.746 311 T HA -0.129 4.227 4.350 0.011 0.000 0.267 311 T C 1.784 176.486 174.700 0.003 0.000 1.039 311 T CA 0.980 63.124 62.100 0.074 0.000 1.142 311 T CB -0.083 68.913 68.868 0.215 0.000 0.866 311 T HN 0.051 nan 8.240 nan 0.000 0.444 312 L N 0.571 121.763 121.223 -0.053 0.000 2.093 312 L HA 0.121 4.468 4.340 0.011 0.000 0.208 312 L C 2.282 179.114 176.870 -0.065 0.000 1.085 312 L CA 1.219 55.967 54.840 -0.152 0.000 0.755 312 L CB -1.159 40.784 42.059 -0.192 0.000 0.904 312 L HN 0.260 nan 8.230 nan 0.000 0.435 313 L N -0.901 120.302 121.223 -0.033 0.000 2.042 313 L HA -0.254 4.093 4.340 0.011 0.000 0.210 313 L C 2.478 179.358 176.870 0.016 0.000 1.076 313 L CA 1.320 56.158 54.840 -0.003 0.000 0.749 313 L CB -0.383 41.673 42.059 -0.004 0.000 0.893 313 L HN 0.321 nan 8.230 nan 0.000 0.432 314 E N -0.299 119.912 120.200 0.017 0.000 2.031 314 E HA -0.247 4.110 4.350 0.011 0.000 0.193 314 E C 2.310 178.943 176.600 0.054 0.000 0.994 314 E CA 1.169 57.589 56.400 0.033 0.000 0.800 314 E CB -0.241 29.481 29.700 0.037 0.000 0.752 314 E HN 0.512 nan 8.360 nan 0.000 0.447 315 A N 0.886 123.741 122.820 0.058 0.000 1.917 315 A HA -0.186 4.141 4.320 0.011 0.000 0.219 315 A C 2.481 180.157 177.584 0.154 0.000 1.182 315 A CA 1.412 53.520 52.037 0.118 0.000 0.633 315 A CB -0.735 18.303 19.000 0.063 0.000 0.819 315 A HN 0.144 nan 8.150 nan 0.000 0.448 316 V N -0.536 119.455 119.914 0.129 0.000 2.515 316 V HA -0.170 3.957 4.120 0.011 0.000 0.250 316 V C 2.749 178.892 176.094 0.082 0.000 1.058 316 V CA 1.716 64.094 62.300 0.130 0.000 1.064 316 V CB -0.871 31.015 31.823 0.106 0.000 0.675 316 V HN 0.605 nan 8.190 nan 0.000 0.461 317 A N -0.981 121.876 122.820 0.061 0.000 2.238 317 A HA -0.012 4.315 4.320 0.011 0.000 0.208 317 A C 2.131 179.740 177.584 0.041 0.000 1.177 317 A CA 1.335 53.398 52.037 0.043 0.000 0.804 317 A CB -0.145 18.874 19.000 0.032 0.000 0.823 317 A HN 0.553 nan 8.150 nan 0.000 0.482 318 K N -1.296 119.136 120.400 0.054 0.000 2.424 318 K HA 0.350 4.677 4.320 0.011 0.000 0.200 318 K C -0.011 176.615 176.600 0.042 0.000 1.279 318 K CA -0.132 56.180 56.287 0.043 0.000 0.918 318 K CB 0.205 32.732 32.500 0.045 0.000 1.287 318 K HN 0.361 nan 8.250 nan 0.000 0.502 319 L N 3.618 124.882 121.223 0.068 0.000 2.399 319 L HA 0.409 4.755 4.340 0.011 0.000 0.265 319 L C -2.035 174.855 176.870 0.034 0.000 1.089 319 L CA -2.428 52.443 54.840 0.050 0.000 0.802 319 L CB 0.756 42.873 42.059 0.097 0.000 1.180 319 L HN 0.179 nan 8.230 nan 0.000 0.454 320 P HA 0.055 nan 4.420 nan 0.000 0.270 320 P C 0.409 177.713 177.300 0.006 0.000 1.223 320 P CA -0.253 62.846 63.100 -0.001 0.000 0.785 320 P CB 0.523 32.210 31.700 -0.023 0.000 0.923 321 T N 0.472 115.034 114.554 0.012 0.000 2.635 321 T HA -0.227 4.129 4.350 0.011 0.000 0.267 321 T C 1.667 176.364 174.700 -0.004 0.000 1.040 321 T CA 1.887 63.998 62.100 0.019 0.000 1.156 321 T CB -0.581 68.305 68.868 0.031 0.000 0.863 321 T HN 0.449 nan 8.240 nan 0.000 0.430 322 Q N 0.909 120.695 119.800 -0.023 0.000 2.443 322 Q HA -0.024 4.323 4.340 0.011 0.000 0.213 322 Q C 1.704 177.637 176.000 -0.112 0.000 0.982 322 Q CA 1.408 57.168 55.803 -0.072 0.000 0.894 322 Q CB -0.189 28.503 28.738 -0.078 0.000 0.947 322 Q HN 0.455 nan 8.270 nan 0.000 0.480 323 K N -1.799 118.548 120.400 -0.088 0.000 2.354 323 K HA 0.091 4.418 4.320 0.011 0.000 0.194 323 K C 0.850 177.362 176.600 -0.148 0.000 1.038 323 K CA 0.940 57.164 56.287 -0.105 0.000 1.052 323 K CB 0.774 33.203 32.500 -0.119 0.000 0.861 323 K HN 0.244 nan 8.250 nan 0.000 0.535 324 T N -1.981 112.497 114.554 -0.126 0.000 3.174 324 T HA 0.188 4.545 4.350 0.011 0.000 0.269 324 T C 0.923 175.518 174.700 -0.174 0.000 1.017 324 T CA -0.352 61.646 62.100 -0.169 0.000 0.899 324 T CB 0.321 69.265 68.868 0.127 0.000 1.077 324 T HN -0.074 nan 8.240 nan 0.000 0.552 325 E N 1.398 121.486 120.200 -0.186 0.000 2.077 325 E HA -0.075 4.282 4.350 0.011 0.000 0.193 325 E C 2.144 178.617 176.600 -0.211 0.000 0.989 325 E CA 1.037 57.383 56.400 -0.089 0.000 0.800 325 E CB -0.241 29.459 29.700 -0.000 0.000 0.746 325 E HN 0.467 nan 8.360 nan 0.000 0.452 326 V N 1.198 120.832 119.914 -0.467 0.000 2.453 326 V HA -0.198 3.929 4.120 0.011 0.000 0.247 326 V C 2.149 178.070 176.094 -0.288 0.000 1.048 326 V CA 1.250 63.121 62.300 -0.715 0.000 1.049 326 V CB -0.619 30.794 31.823 -0.682 0.000 0.672 326 V HN 0.067 nan 8.190 nan 0.000 0.457 327 F N 0.948 120.776 119.950 -0.202 0.000 2.102 327 F HA -0.103 4.431 4.527 0.011 0.000 0.298 327 F C 2.569 178.301 175.800 -0.114 0.000 1.105 327 F CA 1.227 59.154 58.000 -0.122 0.000 1.239 327 F CB -1.099 37.870 39.000 -0.052 0.000 0.991 327 F HN 0.060 nan 8.300 nan 0.000 0.474 328 R N -0.151 120.404 120.500 0.091 0.000 2.115 328 R HA -0.067 4.280 4.340 0.011 0.000 0.230 328 R C 2.532 178.812 176.300 -0.033 0.000 1.111 328 R CA 0.944 57.059 56.100 0.025 0.000 0.976 328 R CB -0.880 29.436 30.300 0.027 0.000 0.870 328 R HN 0.383 nan 8.270 nan 0.000 0.445 329 G N 0.104 108.874 108.800 -0.050 0.000 2.404 329 G HA2 -0.202 3.765 3.960 0.011 0.000 0.215 329 G HA3 -0.202 3.765 3.960 0.011 0.000 0.215 329 G C 1.402 176.234 174.900 -0.114 0.000 1.174 329 G CA 0.676 45.745 45.100 -0.051 0.000 0.780 329 G HN 0.123 nan 8.290 nan 0.000 0.537 330 V N 1.170 121.006 119.914 -0.130 0.000 2.287 330 V HA -0.166 3.961 4.120 0.011 0.000 0.248 330 V C 2.933 178.940 176.094 -0.146 0.000 1.053 330 V CA 1.589 63.794 62.300 -0.159 0.000 1.027 330 V CB -0.544 31.211 31.823 -0.113 0.000 0.646 330 V HN 0.336 nan 8.190 nan 0.000 0.447 331 L N -0.496 120.665 121.223 -0.103 0.000 2.083 331 L HA -0.149 4.198 4.340 0.011 0.000 0.209 331 L C 2.756 179.564 176.870 -0.102 0.000 1.083 331 L CA 1.293 56.074 54.840 -0.099 0.000 0.752 331 L CB -0.672 41.350 42.059 -0.061 0.000 0.899 331 L HN 0.314 nan 8.230 nan 0.000 0.433 332 E N 0.002 120.133 120.200 -0.114 0.000 2.085 332 E HA -0.216 4.141 4.350 0.011 0.000 0.194 332 E C 2.273 178.797 176.600 -0.127 0.000 0.994 332 E CA 1.084 57.400 56.400 -0.141 0.000 0.801 332 E CB -0.171 29.417 29.700 -0.186 0.000 0.743 332 E HN 0.479 nan 8.360 nan 0.000 0.453 333 Q N 0.032 119.761 119.800 -0.118 0.000 2.167 333 Q HA -0.008 4.339 4.340 0.011 0.000 0.202 333 Q C 2.339 178.361 176.000 0.036 0.000 0.970 333 Q CA 0.550 56.322 55.803 -0.052 0.000 0.855 333 Q CB -0.135 28.555 28.738 -0.080 0.000 0.911 333 Q HN 0.344 nan 8.270 nan 0.000 0.438 334 L N 0.161 121.339 121.223 -0.076 0.000 2.552 334 L HA -0.034 4.313 4.340 0.011 0.000 0.227 334 L C 2.327 179.210 176.870 0.021 0.000 1.146 334 L CA 0.160 54.926 54.840 -0.124 0.000 0.858 334 L CB -0.137 41.770 42.059 -0.254 0.000 0.969 334 L HN 0.142 nan 8.230 nan 0.000 0.451 335 R N 0.208 120.721 120.500 0.023 0.000 2.109 335 R HA -0.160 4.187 4.340 0.011 0.000 0.227 335 R C 0.384 176.853 176.300 0.280 0.000 1.132 335 R CA 1.371 57.500 56.100 0.048 0.000 0.907 335 R CB -0.308 29.893 30.300 -0.164 0.000 0.825 335 R HN 0.282 nan 8.270 nan 0.000 0.432 336 W N 0.692 122.050 121.300 0.098 0.000 1.919 336 W HA 0.244 4.909 4.660 0.009 0.000 0.347 336 W C -0.730 175.873 176.519 0.140 0.000 0.698 336 W CA -1.255 56.150 57.345 0.100 0.000 2.240 336 W CB -0.916 28.586 29.460 0.070 0.000 2.021 336 W HN 0.014 nan 8.180 nan 0.000 0.527 337 F N 2.150 122.210 119.950 0.184 0.000 2.311 337 F HA 0.612 5.145 4.527 0.011 0.000 0.371 337 F C 0.807 176.652 175.800 0.074 0.000 1.083 337 F CA -0.471 57.589 58.000 0.099 0.000 1.113 337 F CB 0.188 39.218 39.000 0.050 0.000 1.349 337 F HN 0.179 nan 8.300 nan 0.000 0.470 338 A N 3.031 125.942 122.820 0.152 0.000 6.880 338 A HA 0.037 4.363 4.320 0.011 0.000 0.254 338 A C 0.606 178.283 177.584 0.155 0.000 2.140 338 A CA 0.455 52.572 52.037 0.133 0.000 0.766 338 A CB -1.627 17.462 19.000 0.148 0.000 0.986 338 A HN 1.400 nan 8.150 nan 0.000 0.395 339 G N -1.570 107.292 108.800 0.103 0.000 2.537 339 G HA2 0.508 4.475 3.960 0.011 0.000 0.297 339 G HA3 0.508 4.475 3.960 0.011 0.000 0.297 339 G C 0.707 175.657 174.900 0.084 0.000 1.310 339 G CA 0.165 45.313 45.100 0.081 0.000 1.027 339 G HN 0.824 nan 8.290 nan 0.000 0.505 340 K N -0.482 119.954 120.400 0.061 0.000 2.097 340 K HA -0.125 4.201 4.320 0.011 0.000 0.206 340 K C 2.605 179.236 176.600 0.050 0.000 1.049 340 K CA 1.309 57.626 56.287 0.051 0.000 0.933 340 K CB -0.396 32.127 32.500 0.039 0.000 0.717 340 K HN 0.484 nan 8.250 nan 0.000 0.442 341 Q N 0.590 120.419 119.800 0.049 0.000 2.062 341 Q HA -0.149 4.198 4.340 0.011 0.000 0.209 341 Q C 2.261 178.297 176.000 0.060 0.000 0.996 341 Q CA 1.717 57.549 55.803 0.048 0.000 0.859 341 Q CB -0.699 28.065 28.738 0.043 0.000 0.920 341 Q HN 0.058 nan 8.270 nan 0.000 0.415 342 V N 0.623 120.583 119.914 0.075 0.000 2.379 342 V HA -0.194 3.932 4.120 0.011 0.000 0.245 342 V C 1.934 178.089 176.094 0.103 0.000 1.044 342 V CA 1.647 64.005 62.300 0.096 0.000 1.036 342 V CB -0.409 31.485 31.823 0.118 0.000 0.664 342 V HN 0.313 nan 8.190 nan 0.000 0.453 343 K N -0.089 120.369 120.400 0.097 0.000 2.362 343 K HA -0.059 4.268 4.320 0.011 0.000 0.200 343 K C 2.163 178.775 176.600 0.021 0.000 1.046 343 K CA 1.138 57.456 56.287 0.051 0.000 0.952 343 K CB -0.128 32.387 32.500 0.026 0.000 0.753 343 K HN 0.324 nan 8.250 nan 0.000 0.466 344 S N 0.336 116.058 115.700 0.036 0.000 2.562 344 S HA -0.037 4.440 4.470 0.011 0.000 0.221 344 S C 1.621 176.245 174.600 0.040 0.000 0.975 344 S CA 0.781 59.000 58.200 0.031 0.000 0.918 344 S CB 0.332 63.554 63.200 0.035 0.000 0.772 344 S HN 0.308 nan 8.310 nan 0.000 0.531 345 V N -2.785 117.159 119.914 0.050 0.000 3.368 345 V HA 0.591 4.718 4.120 0.011 0.000 0.255 345 V C 0.604 176.733 176.094 0.058 0.000 1.466 345 V CA 0.076 62.410 62.300 0.058 0.000 1.095 345 V CB -0.540 31.323 31.823 0.066 0.000 0.899 345 V HN 0.207 nan 8.190 nan 0.000 0.440 346 A N 2.923 125.782 122.820 0.065 0.000 2.537 346 A HA 0.531 4.858 4.320 0.011 0.000 0.260 346 A C 0.768 178.377 177.584 0.041 0.000 1.082 346 A CA 0.883 52.964 52.037 0.073 0.000 0.765 346 A CB -0.538 18.534 19.000 0.120 0.000 1.019 346 A HN 1.202 nan 8.150 nan 0.000 0.507 347 S N 3.228 118.952 115.700 0.041 0.000 2.601 347 S HA 0.381 4.857 4.470 0.011 0.000 0.271 347 S C 1.146 175.758 174.600 0.019 0.000 1.305 347 S CA -0.678 57.535 58.200 0.021 0.000 1.022 347 S CB 0.875 64.090 63.200 0.025 0.000 0.940 347 S HN 0.669 nan 8.310 nan 0.000 0.525 348 L N 2.375 123.592 121.223 -0.010 0.000 1.990 348 L HA -0.081 4.265 4.340 0.011 0.000 0.213 348 L C 2.657 179.553 176.870 0.042 0.000 1.072 348 L CA 2.160 57.000 54.840 -0.001 0.000 0.755 348 L CB -1.318 40.705 42.059 -0.059 0.000 0.889 348 L HN 1.041 nan 8.230 nan 0.000 0.432 349 G N -1.120 107.693 108.800 0.022 0.000 2.440 349 G HA2 -0.254 3.713 3.960 0.011 0.000 0.218 349 G HA3 -0.254 3.713 3.960 0.011 0.000 0.218 349 G C 1.464 176.397 174.900 0.055 0.000 1.154 349 G CA 0.765 45.883 45.100 0.029 0.000 0.767 349 G HN 0.562 nan 8.290 nan 0.000 0.552 350 G N 0.880 109.708 108.800 0.048 0.000 2.476 350 G HA2 -0.351 3.616 3.960 0.011 0.000 0.218 350 G HA3 -0.351 3.616 3.960 0.011 0.000 0.218 350 G C 1.657 176.610 174.900 0.088 0.000 1.164 350 G CA 1.331 46.463 45.100 0.054 0.000 0.768 350 G HN 0.560 nan 8.290 nan 0.000 0.560 351 N N 0.141 118.911 118.700 0.116 0.000 2.043 351 N HA -0.074 4.673 4.740 0.011 0.000 0.193 351 N C 2.249 177.867 175.510 0.181 0.000 1.037 351 N CA 1.404 54.546 53.050 0.154 0.000 0.851 351 N CB -0.208 38.393 38.487 0.189 0.000 1.027 351 N HN 0.417 nan 8.380 nan 0.000 0.422 352 I N 0.305 121.002 120.570 0.211 0.000 2.099 352 I HA -0.265 3.912 4.170 0.011 0.000 0.239 352 I C 1.719 178.018 176.117 0.303 0.000 1.066 352 I CA 0.809 62.282 61.300 0.289 0.000 1.324 352 I CB -0.278 37.861 38.000 0.232 0.000 1.037 352 I HN 0.258 nan 8.210 nan 0.000 0.401 353 I N 0.335 121.024 120.570 0.198 0.000 2.394 353 I HA -0.199 3.977 4.170 0.011 0.000 0.251 353 I C 2.609 178.792 176.117 0.111 0.000 1.136 353 I CA 1.512 62.904 61.300 0.154 0.000 1.425 353 I CB -1.730 36.317 38.000 0.077 0.000 1.079 353 I HN 0.246 nan 8.210 nan 0.000 0.425 354 T N 1.391 115.998 114.554 0.089 0.000 2.737 354 T HA -0.154 4.203 4.350 0.011 0.000 0.269 354 T C 1.286 176.011 174.700 0.042 0.000 1.040 354 T CA 1.599 63.727 62.100 0.048 0.000 1.142 354 T CB -0.375 68.521 68.868 0.047 0.000 0.861 354 T HN 0.578 nan 8.240 nan 0.000 0.456 355 A N 1.256 124.140 122.820 0.107 0.000 2.739 355 A HA -0.139 4.188 4.320 0.011 0.000 0.296 355 A C 0.870 178.406 177.584 -0.080 0.000 1.488 355 A CA 0.701 52.787 52.037 0.081 0.000 0.746 355 A CB -2.203 16.930 19.000 0.221 0.000 1.047 355 A HN 0.545 nan 8.150 nan 0.000 0.477 356 S N -0.220 115.445 115.700 -0.059 0.000 2.549 356 S HA 0.430 4.907 4.470 0.011 0.000 0.283 356 S C -0.403 174.145 174.600 -0.087 0.000 1.320 356 S CA -0.558 57.602 58.200 -0.066 0.000 1.058 356 S CB 0.555 63.741 63.200 -0.023 0.000 0.882 356 S HN 0.339 nan 8.310 nan 0.000 0.498 357 P HA -0.063 nan 4.420 nan 0.000 0.221 357 P C 0.716 178.007 177.300 -0.015 0.000 1.145 357 P CA 1.098 64.186 63.100 -0.020 0.000 0.795 357 P CB -0.200 31.545 31.700 0.074 0.000 0.775 358 I N -5.528 115.039 120.570 -0.006 0.000 3.927 358 I HA 0.289 4.466 4.170 0.011 0.000 0.332 358 I C 0.449 176.559 176.117 -0.012 0.000 1.485 358 I CA -0.560 60.741 61.300 0.003 0.000 1.131 358 I CB -0.068 37.940 38.000 0.014 0.000 1.092 358 I HN -0.256 nan 8.210 nan 0.000 0.410 359 S N 1.465 117.151 115.700 -0.023 0.000 2.525 359 S HA 0.008 4.485 4.470 0.011 0.000 0.285 359 S C 0.862 175.464 174.600 0.004 0.000 1.283 359 S CA 0.024 58.225 58.200 0.001 0.000 1.072 359 S CB 0.289 63.495 63.200 0.010 0.000 0.867 359 S HN 0.402 nan 8.310 nan 0.000 0.492 360 D N 3.953 124.378 120.400 0.041 0.000 2.347 360 D HA 0.050 4.696 4.640 0.011 0.000 0.213 360 D C 1.484 177.753 176.300 -0.051 0.000 0.985 360 D CA 0.643 54.661 54.000 0.029 0.000 0.879 360 D CB 0.196 41.062 40.800 0.110 0.000 0.919 360 D HN 0.553 nan 8.370 nan 0.000 0.526 361 L N 0.292 121.472 121.223 -0.073 0.000 2.269 361 L HA 0.027 4.373 4.340 0.011 0.000 0.200 361 L C 2.029 178.637 176.870 -0.438 0.000 1.069 361 L CA 0.238 54.864 54.840 -0.358 0.000 0.804 361 L CB -0.329 41.571 42.059 -0.265 0.000 0.987 361 L HN -0.175 nan 8.230 nan 0.000 0.468 362 N N 0.608 119.273 118.700 -0.058 0.000 2.094 362 N HA -0.148 4.599 4.740 0.011 0.000 0.191 362 N C -0.857 174.704 175.510 0.085 0.000 1.023 362 N CA 1.546 54.683 53.050 0.144 0.000 0.857 362 N CB -1.418 37.167 38.487 0.163 0.000 1.013 362 N HN 0.244 nan 8.380 nan 0.000 0.426 363 P HA -0.042 nan 4.420 nan 0.000 0.218 363 P C 1.717 179.014 177.300 -0.005 0.000 1.149 363 P CA 0.618 63.713 63.100 -0.008 0.000 0.817 363 P CB 0.119 31.785 31.700 -0.056 0.000 0.785 364 V N -1.327 118.532 119.914 -0.092 0.000 2.379 364 V HA -0.192 3.935 4.120 0.011 0.000 0.245 364 V C 2.177 178.311 176.094 0.067 0.000 1.044 364 V CA 1.648 63.932 62.300 -0.025 0.000 1.036 364 V CB -1.259 30.418 31.823 -0.243 0.000 0.664 364 V HN 0.045 nan 8.190 nan 0.000 0.453 365 F N -0.996 118.987 119.950 0.055 0.000 2.186 365 F HA -0.212 4.322 4.527 0.012 0.000 0.299 365 F C 2.479 178.306 175.800 0.045 0.000 1.090 365 F CA 1.634 59.645 58.000 0.019 0.000 1.307 365 F CB -0.217 38.789 39.000 0.010 0.000 1.019 365 F HN 0.109 nan 8.300 nan 0.000 0.489 366 M N 0.518 120.288 119.600 0.284 0.000 2.067 366 M HA -0.176 4.311 4.480 0.011 0.000 0.260 366 M C 2.411 178.820 176.300 0.182 0.000 1.069 366 M CA 1.995 57.429 55.300 0.224 0.000 1.117 366 M CB -0.268 32.489 32.600 0.261 0.000 1.334 366 M HN 0.117 nan 8.290 nan 0.000 0.407 367 A N -0.257 122.670 122.820 0.179 0.000 2.070 367 A HA -0.131 4.196 4.320 0.011 0.000 0.220 367 A C 1.995 179.733 177.584 0.256 0.000 1.159 367 A CA 1.929 54.069 52.037 0.172 0.000 0.656 367 A CB -0.783 18.269 19.000 0.086 0.000 0.800 367 A HN 0.731 nan 8.150 nan 0.000 0.453 368 S N -2.234 113.616 115.700 0.249 0.000 2.540 368 S HA 0.400 4.877 4.470 0.011 0.000 0.218 368 S C 1.281 175.922 174.600 0.067 0.000 0.977 368 S CA 0.832 59.122 58.200 0.149 0.000 0.918 368 S CB -0.324 62.861 63.200 -0.025 0.000 0.806 368 S HN 1.777 nan 8.310 nan 0.000 0.496 369 G N 1.878 110.724 108.800 0.077 0.000 2.321 369 G HA2 -0.277 3.690 3.960 0.011 0.000 0.287 369 G HA3 -0.277 3.690 3.960 0.011 0.000 0.287 369 G C 0.160 175.043 174.900 -0.028 0.000 1.018 369 G CA 0.500 45.614 45.100 0.023 0.000 0.855 369 G HN 0.573 nan 8.290 nan 0.000 0.507 370 T N 0.663 115.205 114.554 -0.021 0.000 2.819 370 T HA 0.192 4.549 4.350 0.011 0.000 0.282 370 T C 0.992 175.582 174.700 -0.183 0.000 1.013 370 T CA 0.801 62.838 62.100 -0.105 0.000 1.159 370 T CB 0.284 69.079 68.868 -0.122 0.000 1.007 370 T HN 0.535 nan 8.240 nan 0.000 0.514 371 K N 3.690 123.981 120.400 -0.181 0.000 2.205 371 K HA 0.452 4.779 4.320 0.011 0.000 0.279 371 K C -0.369 176.097 176.600 -0.222 0.000 1.027 371 K CA -0.494 55.684 56.287 -0.182 0.000 0.932 371 K CB 0.989 33.410 32.500 -0.131 0.000 1.032 371 K HN 0.451 nan 8.250 nan 0.000 0.466 372 L N 2.568 123.647 121.223 -0.241 0.000 2.287 372 L HA 0.276 4.623 4.340 0.011 0.000 0.287 372 L C -0.222 176.556 176.870 -0.153 0.000 1.022 372 L CA -0.682 54.014 54.840 -0.240 0.000 0.814 372 L CB 1.750 43.592 42.059 -0.362 0.000 1.217 372 L HN 0.604 nan 8.230 nan 0.000 0.420 373 T N 4.813 119.297 114.554 -0.117 0.000 2.733 373 T HA 0.582 4.939 4.350 0.011 0.000 0.294 373 T C -0.053 174.616 174.700 -0.053 0.000 0.956 373 T CA -0.066 61.987 62.100 -0.077 0.000 0.987 373 T CB 0.425 69.252 68.868 -0.069 0.000 0.920 373 T HN 0.253 nan 8.240 nan 0.000 0.470 374 I N 3.186 123.736 120.570 -0.035 0.000 2.530 374 I HA 0.686 4.862 4.170 0.011 0.000 0.297 374 I C -0.554 175.555 176.117 -0.014 0.000 1.011 374 I CA -0.967 60.325 61.300 -0.012 0.000 1.107 374 I CB 2.109 40.118 38.000 0.015 0.000 1.285 374 I HN 0.246 nan 8.210 nan 0.000 0.436 375 V N 4.127 124.034 119.914 -0.012 0.000 2.891 375 V HA 0.634 4.761 4.120 0.011 0.000 0.304 375 V C -0.649 175.437 176.094 -0.014 0.000 1.171 375 V CA -0.257 62.034 62.300 -0.015 0.000 0.943 375 V CB 2.529 34.342 31.823 -0.017 0.000 1.037 375 V HN 0.929 nan 8.190 nan 0.000 0.427 376 S N 4.311 120.003 115.700 -0.014 0.000 2.720 376 S HA 0.658 5.135 4.470 0.011 0.000 0.287 376 S C -0.489 174.102 174.600 -0.014 0.000 1.168 376 S CA -0.954 57.237 58.200 -0.015 0.000 0.832 376 S CB 1.744 64.935 63.200 -0.016 0.000 1.166 376 S HN 0.830 nan 8.310 nan 0.000 0.493 377 R N 0.459 120.950 120.500 -0.015 0.000 2.507 377 R HA 0.426 4.773 4.340 0.011 0.000 0.341 377 R C 1.286 177.578 176.300 -0.014 0.000 0.960 377 R CA 1.502 57.593 56.100 -0.014 0.000 1.032 377 R CB -1.016 29.274 30.300 -0.016 0.000 0.933 377 R HN 1.373 nan 8.270 nan 0.000 0.418 378 G N 2.427 111.219 108.800 -0.013 0.000 4.244 378 G HA2 -0.337 3.630 3.960 0.011 0.000 0.222 378 G HA3 -0.337 3.630 3.960 0.011 0.000 0.222 378 G C 0.100 174.992 174.900 -0.012 0.000 1.665 378 G CA -0.038 45.054 45.100 -0.012 0.000 1.315 378 G HN 0.865 nan 8.290 nan 0.000 0.637 379 T N -0.725 113.822 114.554 -0.013 0.000 2.860 379 T HA 0.552 4.909 4.350 0.011 0.000 0.299 379 T C 0.090 174.782 174.700 -0.014 0.000 1.045 379 T CA 1.023 63.115 62.100 -0.013 0.000 1.071 379 T CB 1.806 70.666 68.868 -0.013 0.000 0.985 379 T HN 1.298 nan 8.240 nan 0.000 0.537 380 R N 1.489 121.980 120.500 -0.014 0.000 2.678 380 R HA 0.415 4.762 4.340 0.011 0.000 0.267 380 R C -1.362 174.927 176.300 -0.018 0.000 1.173 380 R CA -0.817 55.273 56.100 -0.017 0.000 1.061 380 R CB 1.086 31.375 30.300 -0.018 0.000 1.262 380 R HN 1.069 nan 8.270 nan 0.000 0.427 381 R N 1.271 121.758 120.500 -0.021 0.000 2.668 381 R HA 0.515 4.861 4.340 0.011 0.000 0.272 381 R C -1.613 174.667 176.300 -0.034 0.000 1.019 381 R CA -1.022 55.064 56.100 -0.023 0.000 0.894 381 R CB 2.254 32.545 30.300 -0.016 0.000 1.228 381 R HN 0.350 nan 8.270 nan 0.000 0.460 382 T N 2.103 116.633 114.554 -0.041 0.000 2.864 382 T HA 0.354 4.710 4.350 0.011 0.000 0.310 382 T C -0.276 174.385 174.700 -0.064 0.000 1.040 382 T CA -0.702 61.362 62.100 -0.059 0.000 0.977 382 T CB 1.081 69.913 68.868 -0.059 0.000 0.976 382 T HN 0.507 nan 8.240 nan 0.000 0.459 383 V N 2.028 121.891 119.914 -0.085 0.000 2.483 383 V HA 0.787 4.914 4.120 0.011 0.000 0.295 383 V C -2.698 173.315 176.094 -0.135 0.000 1.035 383 V CA -3.058 59.188 62.300 -0.089 0.000 0.896 383 V CB 1.336 33.122 31.823 -0.062 0.000 0.986 383 V HN 0.458 nan 8.190 nan 0.000 0.447 384 P HA 0.188 nan 4.420 nan 0.000 0.271 384 P C -0.302 176.908 177.300 -0.150 0.000 1.216 384 P CA -0.346 62.687 63.100 -0.113 0.000 0.776 384 P CB 0.729 32.394 31.700 -0.058 0.000 0.881 385 M N 3.540 123.024 119.600 -0.193 0.000 2.217 385 M HA 0.075 4.562 4.480 0.011 0.000 0.352 385 M C -0.240 176.041 176.300 -0.032 0.000 1.376 385 M CA 0.735 55.907 55.300 -0.213 0.000 1.107 385 M CB -0.140 32.328 32.600 -0.220 0.000 1.723 385 M HN 0.427 nan 8.290 nan 0.000 0.461 386 D N 2.288 122.689 120.400 0.002 0.000 2.781 386 D HA 0.184 4.831 4.640 0.011 0.000 0.295 386 D C 0.925 177.293 176.300 0.115 0.000 1.143 386 D CA -0.379 53.675 54.000 0.091 0.000 1.076 386 D CB 0.106 40.948 40.800 0.070 0.000 1.444 386 D HN 0.674 nan 8.370 nan 0.000 0.567 387 H N -1.215 117.953 119.070 0.164 0.000 2.460 387 H HA -0.160 4.403 4.556 0.011 0.000 0.297 387 H C 1.272 176.718 175.328 0.196 0.000 1.103 387 H CA 2.210 58.378 56.048 0.200 0.000 1.292 387 H CB -1.225 28.627 29.762 0.150 0.000 1.376 387 H HN 0.534 nan 8.280 nan 0.000 0.531 388 T N -2.606 111.719 114.554 -0.382 0.000 3.055 388 T HA -0.098 4.259 4.350 0.011 0.000 0.265 388 T C 1.795 176.457 174.700 -0.064 0.000 1.111 388 T CA 0.276 62.257 62.100 -0.199 0.000 1.118 388 T CB -0.877 67.835 68.868 -0.260 0.000 0.909 388 T HN 0.247 nan 8.240 nan 0.000 0.501 389 F N 1.753 121.561 119.950 -0.236 0.000 2.333 389 F HA 0.272 4.806 4.527 0.011 0.000 0.300 389 F C -0.090 175.378 175.800 -0.554 0.000 1.083 389 F CA -0.284 57.469 58.000 -0.412 0.000 1.395 389 F CB -0.156 38.515 39.000 -0.548 0.000 1.056 389 F HN 0.148 nan 8.300 nan 0.000 0.529 390 F N 1.805 121.767 119.950 0.020 0.000 2.310 390 F HA 0.327 4.861 4.527 0.012 0.000 0.365 390 F C -1.510 174.281 175.800 -0.015 0.000 1.080 390 F CA -2.165 55.812 58.000 -0.037 0.000 1.187 390 F CB 0.258 39.295 39.000 0.061 0.000 1.465 390 F HN -0.194 nan 8.300 nan 0.000 0.496 391 P HA -0.038 nan 4.420 nan 0.000 0.217 391 P C 0.222 177.575 177.300 0.089 0.000 1.154 391 P CA 0.943 64.074 63.100 0.052 0.000 0.841 391 P CB 0.499 32.192 31.700 -0.013 0.000 0.788 392 S N -2.817 112.939 115.700 0.093 0.000 2.671 392 S HA 0.320 4.797 4.470 0.011 0.000 0.277 392 S C -0.938 173.749 174.600 0.145 0.000 1.165 392 S CA -0.957 57.315 58.200 0.121 0.000 0.822 392 S CB 0.254 63.516 63.200 0.104 0.000 1.150 392 S HN 0.006 nan 8.310 nan 0.000 0.479 393 Y N 2.815 123.146 120.300 0.050 0.000 2.910 393 Y HA 0.006 4.562 4.550 0.011 0.000 0.358 393 Y C 1.343 177.273 175.900 0.051 0.000 1.293 393 Y CA 1.416 59.542 58.100 0.044 0.000 1.630 393 Y CB -0.288 38.192 38.460 0.034 0.000 1.178 393 Y HN 0.868 nan 8.280 nan 0.000 0.550 394 R N 2.247 122.476 120.500 -0.452 0.000 3.741 394 R HA -0.250 4.097 4.340 0.011 0.000 0.292 394 R C -0.666 175.555 176.300 -0.131 0.000 1.176 394 R CA 1.339 57.210 56.100 -0.382 0.000 0.794 394 R CB -1.231 28.680 30.300 -0.648 0.000 1.213 394 R HN 0.633 nan 8.270 nan 0.000 0.494 395 K N 0.208 120.586 120.400 -0.037 0.000 2.340 395 K HA 0.467 4.794 4.320 0.011 0.000 0.244 395 K C 0.289 176.850 176.600 -0.064 0.000 0.973 395 K CA -0.553 55.710 56.287 -0.040 0.000 0.828 395 K CB 2.247 34.726 32.500 -0.034 0.000 1.226 395 K HN 0.091 nan 8.250 nan 0.000 0.437 396 T N -1.881 112.546 114.554 -0.212 0.000 2.930 396 T HA 0.311 4.668 4.350 0.011 0.000 0.290 396 T C -0.139 174.190 174.700 -0.618 0.000 1.052 396 T CA -0.921 60.827 62.100 -0.586 0.000 1.017 396 T CB 0.986 69.438 68.868 -0.695 0.000 1.137 396 T HN 0.306 nan 8.240 nan 0.000 0.511 397 L N 1.953 122.611 121.223 -0.942 0.000 2.511 397 L HA 0.408 4.755 4.340 0.011 0.000 0.239 397 L C -0.878 175.803 176.870 -0.315 0.000 1.400 397 L CA -0.080 54.465 54.840 -0.492 0.000 1.226 397 L CB -1.656 40.197 42.059 -0.344 0.000 1.475 397 L HN 0.515 nan 8.230 nan 0.000 0.428 398 L N 0.247 121.324 121.223 -0.243 0.000 2.333 398 L HA 0.626 4.973 4.340 0.011 0.000 0.269 398 L C 0.957 177.779 176.870 -0.080 0.000 1.010 398 L CA -0.863 53.912 54.840 -0.107 0.000 0.818 398 L CB 1.583 43.596 42.059 -0.075 0.000 1.306 398 L HN 0.366 nan 8.230 nan 0.000 0.430 399 G N 0.774 109.545 108.800 -0.048 0.000 2.634 399 G HA2 0.283 4.250 3.960 0.011 0.000 0.255 399 G HA3 0.283 4.250 3.960 0.011 0.000 0.255 399 G C -1.553 173.326 174.900 -0.035 0.000 1.205 399 G CA -0.762 44.315 45.100 -0.038 0.000 0.884 399 G HN 0.519 nan 8.290 nan 0.000 0.549 400 P HA -0.037 nan 4.420 nan 0.000 0.221 400 P C 0.880 178.167 177.300 -0.022 0.000 1.150 400 P CA 1.062 64.148 63.100 -0.023 0.000 0.800 400 P CB 0.409 32.100 31.700 -0.015 0.000 0.787 401 E N -0.255 119.932 120.200 -0.021 0.000 2.437 401 E HA 0.078 4.435 4.350 0.011 0.000 0.189 401 E C 0.215 176.802 176.600 -0.021 0.000 1.054 401 E CA -0.000 56.387 56.400 -0.020 0.000 0.874 401 E CB 0.190 29.878 29.700 -0.021 0.000 1.011 401 E HN 0.486 nan 8.360 nan 0.000 0.474 402 E N 0.989 121.175 120.200 -0.023 0.000 2.214 402 E HA 0.416 4.773 4.350 0.011 0.000 0.274 402 E C -0.412 176.176 176.600 -0.020 0.000 0.977 402 E CA -0.677 55.711 56.400 -0.019 0.000 0.827 402 E CB 1.739 31.430 29.700 -0.015 0.000 1.130 402 E HN 0.034 nan 8.360 nan 0.000 0.394 403 I N -0.964 119.597 120.570 -0.016 0.000 2.785 403 I HA 0.403 4.580 4.170 0.011 0.000 0.302 403 I C -1.216 174.897 176.117 -0.006 0.000 1.069 403 I CA -1.278 60.013 61.300 -0.016 0.000 1.045 403 I CB 1.162 39.147 38.000 -0.025 0.000 1.236 403 I HN 0.283 nan 8.210 nan 0.000 0.429 404 L N 4.566 125.788 121.223 -0.001 0.000 2.281 404 L HA 0.374 4.721 4.340 0.011 0.000 0.285 404 L C 0.237 177.097 176.870 -0.016 0.000 1.074 404 L CA 0.010 54.849 54.840 -0.002 0.000 0.817 404 L CB 1.093 43.160 42.059 0.013 0.000 1.168 404 L HN 0.883 nan 8.230 nan 0.000 0.434 405 L N 4.024 125.231 121.223 -0.026 0.000 2.189 405 L HA 0.407 4.754 4.340 0.011 0.000 0.199 405 L C 0.644 177.495 176.870 -0.032 0.000 1.074 405 L CA 1.426 56.251 54.840 -0.026 0.000 0.783 405 L CB -0.075 41.968 42.059 -0.027 0.000 0.955 405 L HN 0.824 nan 8.230 nan 0.000 0.460 406 S N -1.676 113.993 115.700 -0.051 0.000 2.625 406 S HA 0.691 5.167 4.470 0.011 0.000 0.271 406 S C -0.984 173.556 174.600 -0.100 0.000 1.161 406 S CA -0.739 57.424 58.200 -0.061 0.000 0.820 406 S CB 1.577 64.739 63.200 -0.063 0.000 1.137 406 S HN -0.021 nan 8.310 nan 0.000 0.470 407 I N 0.958 121.465 120.570 -0.106 0.000 2.534 407 I HA 0.473 4.650 4.170 0.011 0.000 0.288 407 I C -0.641 175.390 176.117 -0.144 0.000 1.077 407 I CA -0.122 61.072 61.300 -0.177 0.000 1.051 407 I CB 2.087 39.938 38.000 -0.247 0.000 1.234 407 I HN 0.874 nan 8.210 nan 0.000 0.425 408 E N 7.118 127.210 120.200 -0.179 0.000 2.114 408 E HA 0.526 4.883 4.350 0.011 0.000 0.266 408 E C -1.162 175.351 176.600 -0.145 0.000 0.896 408 E CA -0.552 55.752 56.400 -0.159 0.000 0.750 408 E CB 1.007 30.614 29.700 -0.153 0.000 1.121 408 E HN 0.509 nan 8.360 nan 0.000 0.413 409 I N 7.276 127.802 120.570 -0.072 0.000 2.352 409 I HA 0.269 4.446 4.170 0.011 0.000 0.290 409 I C -1.936 174.170 176.117 -0.018 0.000 1.036 409 I CA -2.132 59.178 61.300 0.016 0.000 1.336 409 I CB 0.943 39.061 38.000 0.196 0.000 1.407 409 I HN 0.392 nan 8.210 nan 0.000 0.497 410 P HA 0.131 nan 4.420 nan 0.000 0.277 410 P C -1.101 175.961 177.300 -0.397 0.000 1.240 410 P CA -0.218 62.755 63.100 -0.212 0.000 0.798 410 P CB 0.468 32.084 31.700 -0.141 0.000 0.979 411 Y N -0.128 120.040 120.300 -0.220 0.000 2.379 411 Y HA 0.122 4.679 4.550 0.011 0.000 0.337 411 Y C 1.653 177.357 175.900 -0.326 0.000 1.238 411 Y CA 0.089 57.962 58.100 -0.379 0.000 1.405 411 Y CB 0.266 38.609 38.460 -0.195 0.000 1.310 411 Y HN 0.315 nan 8.280 nan 0.000 0.569 412 S N 2.394 117.979 115.700 -0.192 0.000 2.586 412 S HA 0.590 5.067 4.470 0.011 0.000 0.274 412 S C -0.243 174.275 174.600 -0.137 0.000 1.281 412 S CA -1.175 56.919 58.200 -0.177 0.000 1.035 412 S CB 1.364 64.434 63.200 -0.217 0.000 0.962 412 S HN 0.605 nan 8.310 nan 0.000 0.512 413 R N 0.337 120.752 120.500 -0.143 0.000 2.527 413 R HA 0.392 4.739 4.340 0.011 0.000 0.243 413 R C -0.072 176.119 176.300 -0.183 0.000 1.206 413 R CA -0.927 55.095 56.100 -0.130 0.000 1.134 413 R CB 0.305 30.547 30.300 -0.097 0.000 1.347 413 R HN 0.615 nan 8.270 nan 0.000 0.580 414 E N 1.954 122.067 120.200 -0.145 0.000 2.392 414 E HA -0.042 4.315 4.350 0.011 0.000 0.264 414 E C -0.398 176.092 176.600 -0.184 0.000 1.024 414 E CA 0.466 56.774 56.400 -0.152 0.000 0.903 414 E CB 0.263 29.911 29.700 -0.086 0.000 0.963 414 E HN 0.529 nan 8.360 nan 0.000 0.432 415 D N 1.065 121.320 120.400 -0.241 0.000 2.945 415 D HA -0.218 4.429 4.640 0.011 0.000 0.225 415 D C -0.019 176.031 176.300 -0.417 0.000 1.158 415 D CA 1.022 54.917 54.000 -0.176 0.000 0.805 415 D CB -0.960 39.873 40.800 0.055 0.000 1.098 415 D HN 0.533 nan 8.370 nan 0.000 0.426 416 E N -0.415 119.334 120.200 -0.753 0.000 2.187 416 E HA 0.583 4.940 4.350 0.011 0.000 0.268 416 E C -1.030 175.077 176.600 -0.821 0.000 0.896 416 E CA -0.564 55.486 56.400 -0.584 0.000 0.766 416 E CB 1.101 30.621 29.700 -0.299 0.000 1.142 416 E HN -0.053 nan 8.360 nan 0.000 0.408 417 F N 3.469 123.392 119.950 -0.045 0.000 2.588 417 F HA 0.578 5.112 4.527 0.013 0.000 0.310 417 F C -0.895 175.030 175.800 0.207 0.000 1.082 417 F CA -0.883 57.140 58.000 0.038 0.000 0.929 417 F CB 1.621 40.583 39.000 -0.063 0.000 1.254 417 F HN 0.386 nan 8.300 nan 0.000 0.455 418 F N 0.830 120.915 119.950 0.224 0.000 2.581 418 F HA 0.692 5.226 4.527 0.012 0.000 0.311 418 F C -0.712 175.081 175.800 -0.013 0.000 1.113 418 F CA -0.259 57.782 58.000 0.067 0.000 0.935 418 F CB 1.906 40.873 39.000 -0.056 0.000 1.232 418 F HN 0.407 nan 8.300 nan 0.000 0.445 419 S N 2.534 117.969 115.700 -0.441 0.000 2.599 419 S HA 0.958 5.435 4.470 0.011 0.000 0.287 419 S C -1.337 172.815 174.600 -0.746 0.000 1.105 419 S CA -0.704 57.211 58.200 -0.476 0.000 0.899 419 S CB 1.929 64.889 63.200 -0.400 0.000 1.100 419 S HN 0.842 nan 8.310 nan 0.000 0.482 420 A N 1.443 123.737 122.820 -0.876 0.000 2.455 420 A HA 0.892 5.219 4.320 0.011 0.000 0.300 420 A C -1.618 175.273 177.584 -1.155 0.000 1.040 420 A CA -0.549 51.028 52.037 -0.767 0.000 0.697 420 A CB 0.723 19.522 19.000 -0.335 0.000 1.265 420 A HN 0.617 nan 8.150 nan 0.000 0.407 421 F N 0.779 120.445 119.950 -0.475 0.000 2.613 421 F HA 0.689 5.224 4.527 0.013 0.000 0.314 421 F C 0.142 175.566 175.800 -0.626 0.000 1.075 421 F CA -0.604 56.959 58.000 -0.728 0.000 0.945 421 F CB 2.738 40.860 39.000 -1.465 0.000 1.310 421 F HN 0.628 nan 8.300 nan 0.000 0.467 422 K N 1.032 121.295 120.400 -0.228 0.000 2.525 422 K HA 0.359 4.686 4.320 0.011 0.000 0.254 422 K C -1.339 175.413 176.600 0.253 0.000 0.934 422 K CA -1.065 55.240 56.287 0.029 0.000 0.802 422 K CB 2.364 34.891 32.500 0.044 0.000 1.295 422 K HN 0.707 nan 8.250 nan 0.000 0.433 423 Q N 1.596 121.625 119.800 0.383 0.000 2.326 423 Q HA -0.069 4.278 4.340 0.011 0.000 0.314 423 Q C 0.668 176.825 176.000 0.262 0.000 1.091 423 Q CA 0.825 56.818 55.803 0.317 0.000 0.974 423 Q CB 0.915 29.767 28.738 0.191 0.000 1.220 423 Q HN 0.832 nan 8.270 nan 0.000 0.398 424 A N 3.630 126.623 122.820 0.288 0.000 1.823 424 A HA -0.136 4.191 4.320 0.011 0.000 0.214 424 A C 1.384 179.096 177.584 0.214 0.000 1.227 424 A CA 1.596 53.796 52.037 0.272 0.000 0.616 424 A CB -1.163 18.004 19.000 0.278 0.000 0.874 424 A HN 0.931 nan 8.150 nan 0.000 0.455 425 S N -1.308 114.506 115.700 0.189 0.000 2.121 425 S HA 0.537 5.013 4.470 0.011 0.000 0.211 425 S C 0.407 175.075 174.600 0.113 0.000 1.316 425 S CA 0.238 58.514 58.200 0.126 0.000 1.061 425 S CB 0.271 63.524 63.200 0.090 0.000 0.831 425 S HN 0.779 nan 8.310 nan 0.000 0.419 426 R N -0.259 120.294 120.500 0.087 0.000 4.498 426 R HA 0.191 4.538 4.340 0.011 0.000 0.244 426 R C -0.573 175.751 176.300 0.040 0.000 0.975 426 R CA -0.120 56.017 56.100 0.062 0.000 1.233 426 R CB 0.611 30.931 30.300 0.035 0.000 1.221 426 R HN 0.908 nan 8.270 nan 0.000 0.619 427 R N 1.350 121.872 120.500 0.037 0.000 2.650 427 R HA 0.274 4.621 4.340 0.011 0.000 0.212 427 R C -0.568 175.740 176.300 0.013 0.000 0.904 427 R CA 0.179 56.293 56.100 0.024 0.000 1.021 427 R CB 0.816 31.136 30.300 0.034 0.000 1.519 427 R HN 0.623 nan 8.270 nan 0.000 0.639 428 E N 0.406 120.617 120.200 0.018 0.000 2.316 428 E HA 0.171 4.528 4.350 0.011 0.000 0.258 428 E C -0.526 176.079 176.600 0.007 0.000 0.952 428 E CA -0.759 55.648 56.400 0.011 0.000 0.818 428 E CB 1.696 31.407 29.700 0.018 0.000 1.260 428 E HN 0.018 nan 8.360 nan 0.000 0.416 429 D N 1.090 121.494 120.400 0.006 0.000 2.081 429 D HA -0.140 4.507 4.640 0.011 0.000 0.194 429 D C 0.614 176.923 176.300 0.015 0.000 0.986 429 D CA 1.604 55.604 54.000 0.000 0.000 0.837 429 D CB 0.178 40.980 40.800 0.003 0.000 0.985 429 D HN 0.463 nan 8.370 nan 0.000 0.448 430 D N -0.163 120.264 120.400 0.046 0.000 2.720 430 D HA 0.114 4.761 4.640 0.011 0.000 0.285 430 D C 0.434 176.779 176.300 0.076 0.000 1.359 430 D CA -0.271 53.764 54.000 0.058 0.000 0.818 430 D CB -0.495 40.351 40.800 0.077 0.000 1.108 430 D HN 0.337 nan 8.370 nan 0.000 0.474 431 I N -5.013 115.591 120.570 0.058 0.000 3.042 431 I HA 0.780 4.957 4.170 0.011 0.000 0.310 431 I C 0.197 176.342 176.117 0.046 0.000 1.117 431 I CA -1.271 60.062 61.300 0.055 0.000 1.003 431 I CB 2.346 40.374 38.000 0.047 0.000 1.228 431 I HN -0.104 nan 8.210 nan 0.000 0.443 432 A N 2.023 124.870 122.820 0.045 0.000 2.791 432 A HA -0.189 4.138 4.320 0.011 0.000 0.292 432 A C 0.106 177.726 177.584 0.060 0.000 1.487 432 A CA 0.995 53.059 52.037 0.046 0.000 0.760 432 A CB -1.569 17.459 19.000 0.047 0.000 1.031 432 A HN 0.757 nan 8.150 nan 0.000 0.503 433 K N 0.768 121.205 120.400 0.061 0.000 2.483 433 K HA 0.509 4.836 4.320 0.011 0.000 0.256 433 K C -0.415 176.239 176.600 0.090 0.000 0.961 433 K CA -0.456 55.877 56.287 0.077 0.000 0.873 433 K CB 1.401 33.943 32.500 0.071 0.000 1.107 433 K HN 0.307 nan 8.250 nan 0.000 0.432 434 V N 3.634 123.604 119.914 0.093 0.000 2.479 434 V HA 0.131 4.257 4.120 0.011 0.000 0.281 434 V C 0.583 176.850 176.094 0.289 0.000 1.031 434 V CA 0.194 62.598 62.300 0.174 0.000 1.038 434 V CB 0.921 32.805 31.823 0.101 0.000 0.981 434 V HN 0.784 nan 8.190 nan 0.000 0.478 435 T N 4.664 119.366 114.554 0.246 0.000 2.916 435 T HA 0.678 5.034 4.350 0.011 0.000 0.305 435 T C -0.878 173.869 174.700 0.078 0.000 1.119 435 T CA -0.299 61.887 62.100 0.144 0.000 1.008 435 T CB 1.222 70.129 68.868 0.065 0.000 1.129 435 T HN 1.129 nan 8.240 nan 0.000 0.480 436 C N 1.475 120.732 119.300 -0.072 0.000 3.239 436 C HA 0.995 5.462 4.460 0.011 0.000 0.329 436 C C 0.068 174.875 174.990 -0.305 0.000 1.252 436 C CA -0.513 58.366 59.018 -0.232 0.000 1.323 436 C CB 0.832 28.352 27.740 -0.366 0.000 1.663 436 C HN 1.167 nan 8.230 nan 0.000 0.487 437 G N 2.099 110.694 108.800 -0.340 0.000 2.513 437 G HA2 0.741 4.708 3.960 0.011 0.000 0.317 437 G HA3 0.741 4.708 3.960 0.011 0.000 0.317 437 G C -1.182 173.343 174.900 -0.625 0.000 1.277 437 G CA -0.715 44.153 45.100 -0.388 0.000 0.955 437 G HN 0.892 nan 8.290 nan 0.000 0.484 438 M N 2.014 120.935 119.600 -1.131 0.000 2.213 438 M HA 0.450 4.937 4.480 0.011 0.000 0.286 438 M C -0.526 174.943 176.300 -1.385 0.000 1.008 438 M CA -0.594 53.987 55.300 -1.198 0.000 0.937 438 M CB 3.084 34.773 32.600 -1.519 0.000 1.600 438 M HN 0.438 nan 8.290 nan 0.000 0.450 439 R N 2.204 122.365 120.500 -0.565 0.000 2.575 439 R HA 0.820 5.167 4.340 0.011 0.000 0.293 439 R C -2.119 174.274 176.300 0.154 0.000 0.983 439 R CA -0.587 55.444 56.100 -0.115 0.000 0.887 439 R CB 2.660 33.002 30.300 0.070 0.000 1.184 439 R HN 0.601 nan 8.270 nan 0.000 0.445 440 V N 5.740 125.746 119.914 0.154 0.000 2.656 440 V HA 0.575 4.702 4.120 0.011 0.000 0.307 440 V C -1.571 174.340 176.094 -0.306 0.000 1.051 440 V CA -0.862 61.371 62.300 -0.112 0.000 0.893 440 V CB 1.966 33.553 31.823 -0.393 0.000 0.999 440 V HN 0.686 nan 8.190 nan 0.000 0.426 441 L N 6.801 127.819 121.223 -0.341 0.000 2.356 441 L HA 0.690 5.037 4.340 0.011 0.000 0.277 441 L C -1.106 175.562 176.870 -0.336 0.000 0.996 441 L CA 0.098 54.757 54.840 -0.303 0.000 0.822 441 L CB 1.549 43.533 42.059 -0.125 0.000 1.256 441 L HN 0.600 nan 8.230 nan 0.000 0.413 442 F N 2.439 122.372 119.950 -0.029 0.000 2.440 442 F HA 0.487 5.020 4.527 0.011 0.000 0.328 442 F C 0.551 176.324 175.800 -0.045 0.000 1.070 442 F CA -0.950 57.025 58.000 -0.042 0.000 1.011 442 F CB 1.103 40.077 39.000 -0.043 0.000 1.226 442 F HN 0.383 nan 8.300 nan 0.000 0.491 443 Q N 1.713 121.615 119.800 0.170 0.000 2.395 443 Q HA 0.141 4.488 4.340 0.011 0.000 0.271 443 Q C -2.310 173.725 176.000 0.059 0.000 1.026 443 Q CA -1.738 54.106 55.803 0.069 0.000 0.900 443 Q CB 0.025 28.778 28.738 0.025 0.000 1.266 443 Q HN 0.159 nan 8.270 nan 0.000 0.430 444 P HA -0.090 nan 4.420 nan 0.000 0.258 444 P C 0.630 177.939 177.300 0.015 0.000 1.172 444 P CA 1.408 64.521 63.100 0.022 0.000 0.762 444 P CB 0.036 31.742 31.700 0.011 0.000 0.764 445 G N 2.224 111.034 108.800 0.018 0.000 2.196 445 G HA2 -0.280 3.687 3.960 0.011 0.000 0.268 445 G HA3 -0.280 3.687 3.960 0.011 0.000 0.268 445 G C 0.484 175.367 174.900 -0.029 0.000 0.975 445 G CA 0.664 45.766 45.100 0.003 0.000 0.648 445 G HN 0.818 nan 8.290 nan 0.000 0.538 446 S N -1.385 114.282 115.700 -0.055 0.000 2.748 446 S HA 0.804 5.281 4.470 0.011 0.000 0.299 446 S C 0.770 175.157 174.600 -0.356 0.000 1.119 446 S CA -0.240 57.874 58.200 -0.143 0.000 0.997 446 S CB 1.503 64.625 63.200 -0.130 0.000 1.223 446 S HN 0.254 nan 8.310 nan 0.000 0.541 447 M N 0.739 120.036 119.600 -0.506 0.000 2.785 447 M HA 0.315 4.802 4.480 0.011 0.000 0.374 447 M C -0.098 175.733 176.300 -0.781 0.000 1.221 447 M CA 0.008 54.767 55.300 -0.900 0.000 0.912 447 M CB 0.550 32.875 32.600 -0.459 0.000 1.355 447 M HN 0.685 nan 8.290 nan 0.000 0.513 448 Q N 1.673 121.156 119.800 -0.529 0.000 2.333 448 Q HA 0.387 4.734 4.340 0.011 0.000 0.265 448 Q C -0.805 175.309 176.000 0.190 0.000 0.989 448 Q CA -0.431 55.135 55.803 -0.395 0.000 0.842 448 Q CB 2.137 30.507 28.738 -0.614 0.000 1.262 448 Q HN 0.098 nan 8.270 nan 0.000 0.451 449 V N 4.962 125.062 119.914 0.310 0.000 2.617 449 V HA -0.091 4.036 4.120 0.011 0.000 0.304 449 V C 1.072 177.258 176.094 0.154 0.000 1.040 449 V CA 0.962 63.446 62.300 0.307 0.000 1.149 449 V CB 1.003 33.021 31.823 0.326 0.000 0.914 449 V HN 0.857 nan 8.190 nan 0.000 0.487 450 K N 3.328 123.781 120.400 0.089 0.000 2.286 450 K HA 0.234 4.561 4.320 0.011 0.000 0.203 450 K C 0.290 176.917 176.600 0.046 0.000 1.078 450 K CA 0.268 56.590 56.287 0.058 0.000 0.957 450 K CB 0.576 33.099 32.500 0.038 0.000 1.018 450 K HN 0.843 nan 8.250 nan 0.000 0.484 451 E N 0.643 120.854 120.200 0.018 0.000 2.317 451 E HA 0.383 4.740 4.350 0.011 0.000 0.270 451 E C -1.703 174.925 176.600 0.047 0.000 0.885 451 E CA -0.924 55.498 56.400 0.037 0.000 0.760 451 E CB 2.536 32.253 29.700 0.027 0.000 1.227 451 E HN -0.039 nan 8.360 nan 0.000 0.434 452 L N 1.115 122.394 121.223 0.093 0.000 2.445 452 L HA 0.781 5.128 4.340 0.011 0.000 0.262 452 L C -1.903 175.044 176.870 0.128 0.000 0.974 452 L CA -0.371 54.558 54.840 0.148 0.000 0.822 452 L CB 2.123 44.315 42.059 0.222 0.000 1.339 452 L HN 0.766 nan 8.230 nan 0.000 0.409 453 A N 5.394 128.289 122.820 0.126 0.000 2.437 453 A HA 0.803 5.129 4.320 0.011 0.000 0.293 453 A C -1.941 175.654 177.584 0.018 0.000 1.038 453 A CA -0.352 51.731 52.037 0.077 0.000 0.708 453 A CB 1.158 20.199 19.000 0.068 0.000 1.251 453 A HN 0.593 nan 8.150 nan 0.000 0.409 454 L N 2.203 123.444 121.223 0.031 0.000 2.457 454 L HA 0.438 4.785 4.340 0.011 0.000 0.266 454 L C -1.097 175.752 176.870 -0.035 0.000 0.979 454 L CA -0.394 54.422 54.840 -0.040 0.000 0.857 454 L CB 1.651 43.788 42.059 0.131 0.000 1.213 454 L HN 0.735 nan 8.230 nan 0.000 0.418 455 C N 2.027 121.217 119.300 -0.183 0.000 2.507 455 C HA 0.743 5.210 4.460 0.011 0.000 0.319 455 C C -0.601 174.276 174.990 -0.188 0.000 1.208 455 C CA -0.931 58.060 59.018 -0.044 0.000 1.619 455 C CB 1.208 28.968 27.740 0.034 0.000 2.230 455 C HN 0.532 nan 8.230 nan 0.000 0.492 456 Y N 0.316 120.645 120.300 0.048 0.000 2.477 456 Y HA 0.632 5.188 4.550 0.011 0.000 0.347 456 Y C 0.623 176.538 175.900 0.024 0.000 0.981 456 Y CA -0.179 57.949 58.100 0.048 0.000 1.033 456 Y CB 1.865 40.360 38.460 0.058 0.000 1.245 456 Y HN 0.878 nan 8.280 nan 0.000 0.455 457 G N -0.279 108.627 108.800 0.176 0.000 2.491 457 G HA2 0.461 4.428 3.960 0.011 0.000 0.327 457 G HA3 0.461 4.428 3.960 0.011 0.000 0.327 457 G C 0.593 175.562 174.900 0.115 0.000 1.189 457 G CA -0.536 44.620 45.100 0.093 0.000 0.956 457 G HN 1.312 nan 8.290 nan 0.000 0.491 458 G N -0.567 108.274 108.800 0.069 0.000 2.168 458 G HA2 -0.227 3.740 3.960 0.011 0.000 0.257 458 G HA3 -0.227 3.740 3.960 0.011 0.000 0.257 458 G C 0.836 175.761 174.900 0.042 0.000 0.997 458 G CA 0.926 46.062 45.100 0.060 0.000 0.708 458 G HN 0.490 nan 8.290 nan 0.000 0.520 459 M N -1.137 118.486 119.600 0.038 0.000 2.289 459 M HA 0.584 5.071 4.480 0.011 0.000 0.335 459 M C 0.951 177.255 176.300 0.006 0.000 0.961 459 M CA 0.852 56.151 55.300 -0.002 0.000 1.018 459 M CB 0.405 32.977 32.600 -0.047 0.000 1.678 459 M HN 0.917 nan 8.290 nan 0.000 0.589 460 A N 0.673 123.511 122.820 0.030 0.000 2.765 460 A HA 0.543 4.870 4.320 0.011 0.000 0.305 460 A C -0.449 177.171 177.584 0.061 0.000 1.229 460 A CA -0.102 51.958 52.037 0.038 0.000 0.653 460 A CB 0.146 19.174 19.000 0.047 0.000 1.375 460 A HN 0.232 nan 8.150 nan 0.000 0.540 461 D N -0.084 120.367 120.400 0.086 0.000 2.328 461 D HA 0.117 4.763 4.640 0.011 0.000 0.221 461 D C 0.505 176.911 176.300 0.177 0.000 1.072 461 D CA 0.191 54.291 54.000 0.166 0.000 0.850 461 D CB 0.035 40.939 40.800 0.174 0.000 0.922 461 D HN 0.645 nan 8.370 nan 0.000 0.516 462 R N -1.744 118.805 120.500 0.082 0.000 2.747 462 R HA 0.330 4.677 4.340 0.011 0.000 0.272 462 R C -1.238 175.034 176.300 -0.047 0.000 1.032 462 R CA -0.665 55.429 56.100 -0.010 0.000 0.896 462 R CB -0.441 29.876 30.300 0.029 0.000 1.253 462 R HN -0.196 nan 8.270 nan 0.000 0.461 463 T N 2.439 116.870 114.554 -0.206 0.000 2.853 463 T HA 0.358 4.715 4.350 0.011 0.000 0.298 463 T C 0.526 175.261 174.700 0.058 0.000 0.978 463 T CA 0.008 62.032 62.100 -0.125 0.000 1.152 463 T CB -0.350 68.332 68.868 -0.311 0.000 0.914 463 T HN 0.417 nan 8.240 nan 0.000 0.539 464 I N -0.651 119.993 120.570 0.125 0.000 2.934 464 I HA 0.826 5.003 4.170 0.011 0.000 0.306 464 I C -0.293 175.941 176.117 0.195 0.000 1.110 464 I CA -1.046 60.356 61.300 0.169 0.000 1.019 464 I CB 2.455 40.533 38.000 0.130 0.000 1.227 464 I HN 0.446 nan 8.210 nan 0.000 0.434 465 S N 2.425 118.234 115.700 0.181 0.000 2.501 465 S HA 0.759 5.236 4.470 0.011 0.000 0.301 465 S C 0.018 174.685 174.600 0.111 0.000 1.096 465 S CA -0.477 57.816 58.200 0.156 0.000 1.063 465 S CB 1.570 64.856 63.200 0.143 0.000 1.042 465 S HN 0.944 nan 8.310 nan 0.000 0.494 466 A N 5.666 128.567 122.820 0.135 0.000 3.091 466 A HA 0.366 4.693 4.320 0.011 0.000 0.264 466 A C 1.109 178.716 177.584 0.039 0.000 1.673 466 A CA -0.317 51.771 52.037 0.085 0.000 1.362 466 A CB -0.931 18.141 19.000 0.120 0.000 1.137 466 A HN 0.916 nan 8.150 nan 0.000 0.617 467 L N 0.187 121.410 121.223 -0.000 0.000 1.989 467 L HA -0.211 4.136 4.340 0.011 0.000 0.211 467 L C 2.605 179.467 176.870 -0.013 0.000 1.071 467 L CA 1.767 56.590 54.840 -0.028 0.000 0.749 467 L CB -0.398 41.594 42.059 -0.112 0.000 0.890 467 L HN 0.572 nan 8.230 nan 0.000 0.431 468 K N -0.499 119.890 120.400 -0.018 0.000 2.032 468 K HA -0.190 4.137 4.320 0.011 0.000 0.209 468 K C 2.110 178.706 176.600 -0.007 0.000 1.048 468 K CA 2.135 58.414 56.287 -0.012 0.000 0.927 468 K CB -0.186 32.304 32.500 -0.016 0.000 0.712 468 K HN 0.324 nan 8.250 nan 0.000 0.441 469 T N 0.127 114.673 114.554 -0.012 0.000 2.674 469 T HA -0.165 4.192 4.350 0.011 0.000 0.265 469 T C 2.003 176.702 174.700 -0.002 0.000 1.039 469 T CA 2.148 64.235 62.100 -0.022 0.000 1.150 469 T CB -0.646 68.194 68.868 -0.047 0.000 0.864 469 T HN 0.548 nan 8.240 nan 0.000 0.427 470 T N 0.448 115.016 114.554 0.024 0.000 2.821 470 T HA -0.141 4.215 4.350 0.011 0.000 0.267 470 T C 2.029 176.767 174.700 0.064 0.000 1.046 470 T CA 1.359 63.495 62.100 0.060 0.000 1.139 470 T CB -0.452 68.470 68.868 0.090 0.000 0.871 470 T HN 0.195 nan 8.240 nan 0.000 0.454 471 Q N 1.590 121.417 119.800 0.044 0.000 2.112 471 Q HA -0.086 4.260 4.340 0.011 0.000 0.206 471 Q C 2.175 178.203 176.000 0.048 0.000 0.987 471 Q CA 1.822 57.651 55.803 0.043 0.000 0.858 471 Q CB -0.484 28.269 28.738 0.026 0.000 0.905 471 Q HN 0.543 nan 8.270 nan 0.000 0.420 472 K N -0.643 119.779 120.400 0.037 0.000 2.442 472 K HA -0.097 4.230 4.320 0.011 0.000 0.198 472 K C 1.408 178.043 176.600 0.057 0.000 1.044 472 K CA 0.925 57.235 56.287 0.037 0.000 0.948 472 K CB 0.249 32.759 32.500 0.017 0.000 0.762 472 K HN 0.241 nan 8.250 nan 0.000 0.472 473 Q N -0.183 119.664 119.800 0.078 0.000 2.319 473 Q HA 0.139 4.486 4.340 0.011 0.000 0.202 473 Q C -0.095 175.991 176.000 0.144 0.000 0.896 473 Q CA 0.119 55.990 55.803 0.114 0.000 0.942 473 Q CB 0.338 29.160 28.738 0.139 0.000 1.083 473 Q HN 0.278 nan 8.270 nan 0.000 0.510 474 L N 1.197 122.491 121.223 0.117 0.000 2.534 474 L HA -0.020 4.326 4.340 0.011 0.000 0.271 474 L C 0.636 177.577 176.870 0.119 0.000 1.178 474 L CA 0.284 55.193 54.840 0.116 0.000 0.907 474 L CB 0.162 42.274 42.059 0.088 0.000 1.164 474 L HN 0.172 nan 8.230 nan 0.000 0.482 475 S N -0.221 115.557 115.700 0.130 0.000 1.935 475 S HA -0.169 4.307 4.470 0.011 0.000 0.248 475 S C 0.515 175.229 174.600 0.189 0.000 1.122 475 S CA 0.738 59.018 58.200 0.133 0.000 1.319 475 S CB -0.661 62.616 63.200 0.128 0.000 1.625 475 S HN 0.729 nan 8.310 nan 0.000 0.569 476 K N 0.441 120.973 120.400 0.220 0.000 2.168 476 K HA 0.489 4.816 4.320 0.011 0.000 0.258 476 K C -0.515 176.299 176.600 0.356 0.000 1.010 476 K CA -0.162 56.313 56.287 0.315 0.000 0.929 476 K CB 0.243 32.884 32.500 0.235 0.000 0.998 476 K HN 0.050 nan 8.250 nan 0.000 0.479 477 F N 1.116 121.171 119.950 0.176 0.000 2.378 477 F HA 0.152 4.686 4.527 0.011 0.000 0.325 477 F C 0.363 176.333 175.800 0.284 0.000 1.097 477 F CA -0.476 57.644 58.000 0.201 0.000 1.079 477 F CB 0.628 39.698 39.000 0.117 0.000 1.240 477 F HN 0.478 nan 8.300 nan 0.000 0.519 478 W N 6.210 127.639 121.300 0.214 0.000 2.081 478 W HA 0.145 4.811 4.660 0.010 0.000 0.433 478 W C -0.880 175.804 176.519 0.275 0.000 0.876 478 W CA -0.242 57.244 57.345 0.236 0.000 1.631 478 W CB -0.296 29.221 29.460 0.095 0.000 1.757 478 W HN 0.688 nan 8.180 nan 0.000 0.298 479 N N 0.162 118.990 118.700 0.213 0.000 2.972 479 N HA 0.098 4.845 4.740 0.011 0.000 0.262 479 N C 0.558 176.110 175.510 0.071 0.000 1.478 479 N CA -0.581 52.587 53.050 0.198 0.000 0.841 479 N CB 0.380 38.965 38.487 0.164 0.000 1.512 479 N HN 0.019 nan 8.380 nan 0.000 0.548 480 E N 0.248 120.493 120.200 0.076 0.000 2.136 480 E HA -0.333 4.024 4.350 0.011 0.000 0.202 480 E C 1.343 177.882 176.600 -0.100 0.000 1.019 480 E CA 2.348 58.732 56.400 -0.027 0.000 0.819 480 E CB -0.025 29.684 29.700 0.015 0.000 0.739 480 E HN 0.637 nan 8.360 nan 0.000 0.458 481 K N -0.167 120.203 120.400 -0.050 0.000 2.217 481 K HA -0.056 4.271 4.320 0.011 0.000 0.202 481 K C 2.100 178.657 176.600 -0.071 0.000 1.051 481 K CA 1.140 57.396 56.287 -0.052 0.000 0.952 481 K CB -0.352 32.139 32.500 -0.016 0.000 0.736 481 K HN 0.320 nan 8.250 nan 0.000 0.453 482 L N 0.301 121.475 121.223 -0.082 0.000 2.044 482 L HA -0.042 4.305 4.340 0.011 0.000 0.205 482 L C 2.082 178.833 176.870 -0.200 0.000 1.075 482 L CA 1.072 55.847 54.840 -0.108 0.000 0.747 482 L CB -0.507 41.492 42.059 -0.100 0.000 0.903 482 L HN 0.322 nan 8.230 nan 0.000 0.435 483 L N 0.464 121.467 121.223 -0.367 0.000 2.021 483 L HA -0.306 4.041 4.340 0.011 0.000 0.215 483 L C 2.564 179.316 176.870 -0.197 0.000 1.074 483 L CA 2.645 57.250 54.840 -0.391 0.000 0.760 483 L CB -0.982 40.614 42.059 -0.772 0.000 0.889 483 L HN 0.710 nan 8.230 nan 0.000 0.433 484 Q N -2.284 117.410 119.800 -0.177 0.000 2.230 484 Q HA -0.135 4.212 4.340 0.011 0.000 0.202 484 Q C 1.464 177.394 176.000 -0.115 0.000 0.963 484 Q CA 1.496 57.221 55.803 -0.131 0.000 0.866 484 Q CB -0.452 28.220 28.738 -0.111 0.000 0.931 484 Q HN 0.474 nan 8.270 nan 0.000 0.452 485 D N 0.740 121.073 120.400 -0.110 0.000 2.162 485 D HA -0.058 4.588 4.640 0.011 0.000 0.203 485 D C 2.059 178.277 176.300 -0.136 0.000 0.967 485 D CA 0.899 54.840 54.000 -0.097 0.000 0.840 485 D CB 0.068 40.831 40.800 -0.062 0.000 0.972 485 D HN 0.152 nan 8.370 nan 0.000 0.482 486 V N 0.853 120.643 119.914 -0.206 0.000 2.358 486 V HA -0.251 3.876 4.120 0.011 0.000 0.246 486 V C 2.683 178.584 176.094 -0.323 0.000 1.047 486 V CA 1.198 63.289 62.300 -0.347 0.000 1.035 486 V CB -0.546 30.831 31.823 -0.744 0.000 0.658 486 V HN 0.270 nan 8.190 nan 0.000 0.452 487 C N 0.327 119.478 119.300 -0.248 0.000 2.413 487 C HA -0.130 4.337 4.460 0.011 0.000 0.277 487 C C 3.135 178.049 174.990 -0.126 0.000 1.228 487 C CA 0.882 59.807 59.018 -0.154 0.000 1.731 487 C CB -1.407 26.274 27.740 -0.098 0.000 2.042 487 C HN 0.631 nan 8.230 nan 0.000 0.468 488 A N 0.835 123.587 122.820 -0.113 0.000 1.892 488 A HA -0.032 4.295 4.320 0.011 0.000 0.218 488 A C 2.410 179.941 177.584 -0.089 0.000 1.188 488 A CA 2.348 54.331 52.037 -0.090 0.000 0.631 488 A CB -1.363 17.591 19.000 -0.077 0.000 0.822 488 A HN 0.587 nan 8.150 nan 0.000 0.447 489 G N -0.415 108.326 108.800 -0.099 0.000 2.418 489 G HA2 -0.138 3.829 3.960 0.011 0.000 0.217 489 G HA3 -0.138 3.829 3.960 0.011 0.000 0.217 489 G C 1.574 176.415 174.900 -0.097 0.000 1.158 489 G CA 1.049 46.095 45.100 -0.090 0.000 0.771 489 G HN 0.439 nan 8.290 nan 0.000 0.545 490 L N 0.724 121.871 121.223 -0.126 0.000 1.994 490 L HA -0.044 4.302 4.340 0.011 0.000 0.208 490 L C 3.442 180.235 176.870 -0.129 0.000 1.071 490 L CA 1.082 55.842 54.840 -0.134 0.000 0.745 490 L CB -0.596 41.375 42.059 -0.148 0.000 0.892 490 L HN 0.281 nan 8.230 nan 0.000 0.431 491 A N -0.695 122.057 122.820 -0.114 0.000 1.958 491 A HA -0.273 4.054 4.320 0.011 0.000 0.221 491 A C 2.310 179.842 177.584 -0.085 0.000 1.178 491 A CA 2.074 54.052 52.037 -0.098 0.000 0.642 491 A CB -0.434 18.515 19.000 -0.084 0.000 0.816 491 A HN 0.446 nan 8.150 nan 0.000 0.453 492 E N -1.015 119.138 120.200 -0.078 0.000 2.045 492 E HA -0.102 4.254 4.350 0.011 0.000 0.190 492 E C 2.079 178.644 176.600 -0.060 0.000 0.968 492 E CA 1.038 57.401 56.400 -0.062 0.000 0.813 492 E CB -0.215 29.452 29.700 -0.055 0.000 0.780 492 E HN 0.792 nan 8.360 nan 0.000 0.455 493 E N 0.346 120.508 120.200 -0.064 0.000 2.106 493 E HA -0.098 4.259 4.350 0.011 0.000 0.192 493 E C 1.644 178.204 176.600 -0.066 0.000 0.984 493 E CA 0.626 56.993 56.400 -0.055 0.000 0.806 493 E CB 0.127 29.798 29.700 -0.048 0.000 0.750 493 E HN 0.153 nan 8.360 nan 0.000 0.458 494 L N 1.384 122.546 121.223 -0.101 0.000 2.700 494 L HA 0.189 4.536 4.340 0.011 0.000 0.234 494 L C 0.793 177.600 176.870 -0.106 0.000 1.156 494 L CA -0.481 54.285 54.840 -0.125 0.000 0.946 494 L CB 0.160 42.081 42.059 -0.229 0.000 1.216 494 L HN 0.012 nan 8.230 nan 0.000 0.493 495 S N 1.044 116.696 115.700 -0.080 0.000 2.573 495 S HA 0.429 4.906 4.470 0.011 0.000 0.277 495 S C -0.349 174.220 174.600 -0.052 0.000 1.346 495 S CA -0.277 57.883 58.200 -0.067 0.000 1.034 495 S CB 0.895 64.062 63.200 -0.055 0.000 0.879 495 S HN 0.216 nan 8.310 nan 0.000 0.528 496 L N 2.637 123.833 121.223 -0.046 0.000 2.362 496 L HA 0.450 4.797 4.340 0.011 0.000 0.275 496 L C 0.487 177.342 176.870 -0.025 0.000 0.998 496 L CA -0.812 54.008 54.840 -0.033 0.000 0.820 496 L CB 2.216 44.255 42.059 -0.033 0.000 1.270 496 L HN 0.965 nan 8.230 nan 0.000 0.415 497 S N 1.456 117.144 115.700 -0.020 0.000 2.573 497 S HA 0.174 4.650 4.470 0.011 0.000 0.277 497 S C -1.924 172.668 174.600 -0.014 0.000 1.346 497 S CA -0.864 57.326 58.200 -0.016 0.000 1.034 497 S CB 0.596 63.788 63.200 -0.014 0.000 0.879 497 S HN 0.463 nan 8.310 nan 0.000 0.528 498 P HA -0.053 nan 4.420 nan 0.000 0.222 498 P C 0.444 177.740 177.300 -0.007 0.000 1.147 498 P CA 1.127 64.221 63.100 -0.009 0.000 0.790 498 P CB -0.126 31.569 31.700 -0.009 0.000 0.780 499 D N -1.534 118.861 120.400 -0.009 0.000 2.427 499 D HA 0.181 4.828 4.640 0.011 0.000 0.224 499 D C 0.262 176.556 176.300 -0.010 0.000 1.157 499 D CA -0.564 53.431 54.000 -0.008 0.000 0.828 499 D CB -0.565 40.230 40.800 -0.010 0.000 0.974 499 D HN -0.041 nan 8.370 nan 0.000 0.498 500 A N 2.150 124.965 122.820 -0.009 0.000 2.462 500 A HA 0.394 4.721 4.320 0.011 0.000 0.243 500 A C -1.924 175.655 177.584 -0.007 0.000 1.076 500 A CA -0.923 51.108 52.037 -0.010 0.000 0.773 500 A CB -0.149 18.845 19.000 -0.010 0.000 1.010 500 A HN 0.131 nan 8.150 nan 0.000 0.493 501 P HA 0.240 nan 4.420 nan 0.000 0.265 501 P C 0.901 178.202 177.300 0.002 0.000 1.193 501 P CA 1.301 64.394 63.100 -0.011 0.000 0.765 501 P CB 0.858 32.543 31.700 -0.025 0.000 0.823 502 G N 1.429 110.234 108.800 0.008 0.000 2.234 502 G HA2 -0.057 3.910 3.960 0.011 0.000 0.235 502 G HA3 -0.057 3.910 3.960 0.011 0.000 0.235 502 G C 0.652 175.569 174.900 0.029 0.000 0.997 502 G CA 0.222 45.334 45.100 0.021 0.000 0.623 502 G HN 0.983 nan 8.290 nan 0.000 0.514 503 G N -0.061 108.752 108.800 0.022 0.000 2.564 503 G HA2 -0.027 3.940 3.960 0.011 0.000 0.273 503 G HA3 -0.027 3.940 3.960 0.011 0.000 0.273 503 G C 0.795 175.724 174.900 0.049 0.000 1.242 503 G CA 1.091 46.207 45.100 0.027 0.000 0.951 503 G HN 1.800 nan 8.290 nan 0.000 0.564 504 M N -0.942 118.696 119.600 0.063 0.000 2.393 504 M HA -0.203 4.284 4.480 0.011 0.000 0.201 504 M C 1.459 177.828 176.300 0.116 0.000 0.403 504 M CA 0.650 56.022 55.300 0.121 0.000 0.471 504 M CB -1.371 31.360 32.600 0.219 0.000 1.669 504 M HN 0.523 nan 8.290 nan 0.000 0.864 505 I N -0.140 120.465 120.570 0.058 0.000 2.163 505 I HA -0.245 3.932 4.170 0.011 0.000 0.243 505 I C 2.144 178.276 176.117 0.024 0.000 1.085 505 I CA 2.171 63.487 61.300 0.027 0.000 1.347 505 I CB -0.820 37.185 38.000 0.009 0.000 1.044 505 I HN 0.498 nan 8.210 nan 0.000 0.408 506 E N 0.231 120.459 120.200 0.047 0.000 2.028 506 E HA -0.202 4.155 4.350 0.011 0.000 0.190 506 E C 2.108 178.760 176.600 0.086 0.000 0.984 506 E CA 0.868 57.294 56.400 0.044 0.000 0.800 506 E CB -0.308 29.414 29.700 0.037 0.000 0.758 506 E HN 0.264 nan 8.360 nan 0.000 0.448 507 F N 2.233 122.154 119.950 -0.048 0.000 2.063 507 F HA -0.293 4.240 4.527 0.010 0.000 0.298 507 F C 2.056 177.809 175.800 -0.077 0.000 1.105 507 F CA 1.771 59.737 58.000 -0.056 0.000 1.215 507 F CB -0.157 38.821 39.000 -0.036 0.000 0.972 507 F HN -0.132 nan 8.300 nan 0.000 0.483 508 R N -0.359 120.068 120.500 -0.121 0.000 2.070 508 R HA -0.161 4.186 4.340 0.011 0.000 0.233 508 R C 2.481 178.639 176.300 -0.237 0.000 1.137 508 R CA 1.337 57.284 56.100 -0.255 0.000 0.945 508 R CB -0.653 29.576 30.300 -0.119 0.000 0.845 508 R HN 0.243 nan 8.270 nan 0.000 0.430 509 R N 0.435 120.846 120.500 -0.148 0.000 2.112 509 R HA -0.154 4.193 4.340 0.011 0.000 0.242 509 R C 2.008 178.212 176.300 -0.160 0.000 1.137 509 R CA 2.204 58.217 56.100 -0.144 0.000 0.944 509 R CB -0.560 29.684 30.300 -0.092 0.000 0.857 509 R HN 0.217 nan 8.270 nan 0.000 0.435 510 T N 1.631 116.102 114.554 -0.139 0.000 2.803 510 T HA -0.099 4.258 4.350 0.011 0.000 0.269 510 T C 1.832 176.382 174.700 -0.249 0.000 1.052 510 T CA 1.080 63.098 62.100 -0.136 0.000 1.136 510 T CB -0.060 68.777 68.868 -0.052 0.000 0.864 510 T HN 0.200 nan 8.240 nan 0.000 0.467 511 L N 1.095 122.065 121.223 -0.422 0.000 2.072 511 L HA -0.089 4.258 4.340 0.011 0.000 0.205 511 L C 3.109 179.633 176.870 -0.577 0.000 1.079 511 L CA 1.626 56.033 54.840 -0.721 0.000 0.752 511 L CB -1.106 40.377 42.059 -0.960 0.000 0.906 511 L HN 0.434 nan 8.230 nan 0.000 0.436 512 T N -1.796 112.590 114.554 -0.280 0.000 2.788 512 T HA -0.159 4.198 4.350 0.011 0.000 0.268 512 T C 1.807 176.564 174.700 0.094 0.000 1.044 512 T CA 1.014 63.090 62.100 -0.039 0.000 1.139 512 T CB -0.404 68.269 68.868 -0.325 0.000 0.867 512 T HN 0.212 nan 8.240 nan 0.000 0.454 513 L N 0.639 121.856 121.223 -0.011 0.000 2.095 513 L HA 0.041 4.388 4.340 0.011 0.000 0.204 513 L C 3.156 180.125 176.870 0.165 0.000 1.080 513 L CA 1.127 56.018 54.840 0.084 0.000 0.759 513 L CB -0.900 41.156 42.059 -0.004 0.000 0.914 513 L HN 0.306 nan 8.230 nan 0.000 0.439 514 S N 0.121 115.836 115.700 0.024 0.000 2.356 514 S HA -0.116 4.360 4.470 0.011 0.000 0.223 514 S C 1.903 176.595 174.600 0.154 0.000 1.032 514 S CA 1.347 59.587 58.200 0.066 0.000 1.005 514 S CB -0.394 62.757 63.200 -0.082 0.000 0.867 514 S HN 0.276 nan 8.310 nan 0.000 0.449 515 F N 0.183 120.148 119.950 0.024 0.000 2.161 515 F HA -0.144 4.389 4.527 0.010 0.000 0.300 515 F C 2.162 178.018 175.800 0.094 0.000 1.089 515 F CA 0.831 58.750 58.000 -0.135 0.000 1.282 515 F CB -0.300 38.724 39.000 0.040 0.000 1.010 515 F HN 0.199 nan 8.300 nan 0.000 0.485 516 F N 0.217 120.396 119.950 0.382 0.000 2.146 516 F HA -0.237 4.297 4.527 0.012 0.000 0.298 516 F C 2.151 178.217 175.800 0.443 0.000 1.096 516 F CA 1.017 59.276 58.000 0.431 0.000 1.275 516 F CB -0.721 38.491 39.000 0.354 0.000 1.008 516 F HN -0.063 nan 8.300 nan 0.000 0.480 517 F N 1.573 121.621 119.950 0.163 0.000 2.126 517 F HA -0.193 4.338 4.527 0.008 0.000 0.299 517 F C 2.256 178.092 175.800 0.059 0.000 1.096 517 F CA 1.913 59.956 58.000 0.073 0.000 1.255 517 F CB -0.799 38.251 39.000 0.084 0.000 0.997 517 F HN -0.097 nan 8.300 nan 0.000 0.479 518 K N -0.884 119.477 120.400 -0.065 0.000 2.002 518 K HA -0.218 4.109 4.320 0.011 0.000 0.209 518 K C 2.115 178.731 176.600 0.027 0.000 1.048 518 K CA 1.728 57.910 56.287 -0.175 0.000 0.930 518 K CB -0.770 31.540 32.500 -0.317 0.000 0.714 518 K HN 0.262 nan 8.250 nan 0.000 0.438 519 F N 1.251 121.206 119.950 0.008 0.000 2.043 519 F HA -0.331 4.202 4.527 0.011 0.000 0.297 519 F C 2.220 178.009 175.800 -0.019 0.000 1.118 519 F CA 1.648 59.681 58.000 0.055 0.000 1.202 519 F CB -1.062 37.972 39.000 0.057 0.000 0.965 519 F HN 0.115 nan 8.300 nan 0.000 0.482 520 Y N 0.671 120.732 120.300 -0.398 0.000 2.114 520 Y HA -0.282 4.274 4.550 0.010 0.000 0.282 520 Y C 2.173 178.018 175.900 -0.091 0.000 1.165 520 Y CA 2.400 60.325 58.100 -0.292 0.000 1.148 520 Y CB -0.770 37.391 38.460 -0.497 0.000 0.972 520 Y HN 0.165 nan 8.280 nan 0.000 0.504 521 L N -0.915 120.085 121.223 -0.372 0.000 2.046 521 L HA -0.233 4.114 4.340 0.011 0.000 0.208 521 L C 2.387 179.088 176.870 -0.281 0.000 1.077 521 L CA 1.792 56.394 54.840 -0.397 0.000 0.747 521 L CB -1.085 40.730 42.059 -0.408 0.000 0.896 521 L HN 0.215 nan 8.230 nan 0.000 0.432 522 T N -0.363 114.077 114.554 -0.190 0.000 2.708 522 T HA -0.153 4.204 4.350 0.011 0.000 0.266 522 T C 2.068 176.622 174.700 -0.245 0.000 1.037 522 T CA 1.348 63.373 62.100 -0.126 0.000 1.146 522 T CB -0.241 68.651 68.868 0.040 0.000 0.865 522 T HN 0.038 nan 8.240 nan 0.000 0.435 523 V N 1.652 121.341 119.914 -0.375 0.000 2.252 523 V HA -0.195 3.932 4.120 0.011 0.000 0.249 523 V C 2.532 178.271 176.094 -0.591 0.000 1.056 523 V CA 1.686 63.601 62.300 -0.641 0.000 1.022 523 V CB -0.761 30.532 31.823 -0.883 0.000 0.641 523 V HN 0.434 nan 8.190 nan 0.000 0.445 524 L N -0.445 120.536 121.223 -0.405 0.000 2.013 524 L HA -0.245 4.102 4.340 0.011 0.000 0.212 524 L C 2.721 179.433 176.870 -0.263 0.000 1.073 524 L CA 1.799 56.455 54.840 -0.307 0.000 0.753 524 L CB -0.685 41.207 42.059 -0.279 0.000 0.890 524 L HN 0.260 nan 8.230 nan 0.000 0.432 525 K N 0.638 120.898 120.400 -0.234 0.000 2.211 525 K HA -0.179 4.148 4.320 0.011 0.000 0.204 525 K C 1.856 178.349 176.600 -0.177 0.000 1.047 525 K CA 1.432 57.618 56.287 -0.168 0.000 0.935 525 K CB 0.018 32.440 32.500 -0.130 0.000 0.728 525 K HN 0.343 nan 8.250 nan 0.000 0.452 526 K N -0.119 120.116 120.400 -0.274 0.000 2.426 526 K HA 0.093 4.420 4.320 0.011 0.000 0.193 526 K C 1.334 177.745 176.600 -0.315 0.000 1.028 526 K CA 0.097 56.212 56.287 -0.287 0.000 1.047 526 K CB 0.343 32.591 32.500 -0.420 0.000 0.821 526 K HN 0.031 nan 8.250 nan 0.000 0.513 527 L N -1.158 119.866 121.223 -0.331 0.000 2.644 527 L HA 0.309 4.656 4.340 0.011 0.000 0.213 527 L C 1.361 178.146 176.870 -0.142 0.000 1.622 527 L CA -0.572 54.129 54.840 -0.232 0.000 2.969 527 L CB -0.728 41.142 42.059 -0.315 0.000 2.760 527 L HN -0.009 nan 8.230 nan 0.000 0.871 528 G N 0.000 108.721 108.800 -0.132 0.000 5.446 528 G HA2 0.000 3.967 3.960 0.011 0.000 0.244 528 G HA3 0.000 3.967 3.960 0.011 0.000 0.244 528 G CA 0.000 45.049 45.100 -0.085 0.000 0.502 528 G HN 0.000 nan 8.290 nan 0.000 0.925