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 3nvz_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 0.000 177.323 177.300 0.038 0.000 1.155 224 P CA 0.000 63.025 63.100 -0.125 0.000 0.800 224 P CB 0.000 31.555 31.700 -0.242 0.000 0.726 225 K N -0.203 120.278 120.400 0.135 0.000 2.443 225 K HA 0.563 4.888 4.320 0.008 0.000 0.251 225 K C -0.400 176.344 176.600 0.241 0.000 0.972 225 K CA -1.008 55.368 56.287 0.149 0.000 0.833 225 K CB 2.513 35.066 32.500 0.087 0.000 1.317 225 K HN 0.479 nan 8.250 nan 0.000 0.441 226 Q N 2.355 122.242 119.800 0.145 0.000 2.286 226 Q HA 0.088 4.433 4.340 0.008 0.000 0.290 226 Q C -1.109 174.902 176.000 0.018 0.000 1.049 226 Q CA 0.080 55.932 55.803 0.082 0.000 0.923 226 Q CB 0.433 29.189 28.738 0.030 0.000 1.183 226 Q HN 0.529 nan 8.270 nan 0.000 0.383 227 L N 4.002 125.180 121.223 -0.075 0.000 2.342 227 L HA 0.636 4.981 4.340 0.008 0.000 0.271 227 L C -0.282 176.343 176.870 -0.408 0.000 1.008 227 L CA -0.879 53.803 54.840 -0.263 0.000 0.818 227 L CB 2.011 43.859 42.059 -0.352 0.000 1.296 227 L HN 0.633 nan 8.230 nan 0.000 0.427 228 R N 1.867 122.067 120.500 -0.501 0.000 2.513 228 R HA 0.621 4.966 4.340 0.008 0.000 0.301 228 R C -1.870 174.136 176.300 -0.491 0.000 0.968 228 R CA -0.369 55.514 56.100 -0.361 0.000 0.872 228 R CB 1.252 31.464 30.300 -0.147 0.000 1.177 228 R HN 0.420 nan 8.270 nan 0.000 0.444 229 F N 2.030 122.034 119.950 0.091 0.000 2.532 229 F HA 0.414 4.945 4.527 0.008 0.000 0.321 229 F C -0.090 175.743 175.800 0.055 0.000 1.089 229 F CA -0.855 57.164 58.000 0.032 0.000 0.926 229 F CB 2.402 41.363 39.000 -0.066 0.000 1.168 229 F HN 0.352 nan 8.300 nan 0.000 0.459 230 E N 1.240 121.567 120.200 0.212 0.000 2.218 230 E HA 0.531 4.886 4.350 0.008 0.000 0.263 230 E C -0.186 176.469 176.600 0.093 0.000 0.879 230 E CA -0.670 55.806 56.400 0.126 0.000 0.762 230 E CB 2.277 32.025 29.700 0.080 0.000 1.166 230 E HN 0.787 nan 8.360 nan 0.000 0.415 231 G N 1.469 110.317 108.800 0.080 0.000 2.938 231 G HA2 0.122 4.086 3.960 0.008 0.000 0.258 231 G HA3 0.122 4.086 3.960 0.008 0.000 0.258 231 G C 0.358 175.279 174.900 0.035 0.000 1.356 231 G CA -0.400 44.729 45.100 0.048 0.000 1.052 231 G HN 0.511 nan 8.290 nan 0.000 0.550 232 E N -0.719 119.494 120.200 0.021 0.000 2.150 232 E HA -0.039 4.316 4.350 0.008 0.000 0.193 232 E C 2.061 178.671 176.600 0.016 0.000 0.985 232 E CA 0.828 57.236 56.400 0.014 0.000 0.814 232 E CB 0.131 29.833 29.700 0.004 0.000 0.752 232 E HN 0.331 nan 8.360 nan 0.000 0.466 233 R N -0.835 119.679 120.500 0.023 0.000 2.568 233 R HA 0.218 4.563 4.340 0.008 0.000 0.254 233 R C -0.435 175.888 176.300 0.039 0.000 0.925 233 R CA 0.044 56.157 56.100 0.021 0.000 1.025 233 R CB 1.720 32.026 30.300 0.009 0.000 1.428 233 R HN -0.124 nan 8.270 nan 0.000 0.573 234 V N 1.376 121.328 119.914 0.063 0.000 2.656 234 V HA 0.362 4.486 4.120 0.008 0.000 0.307 234 V C -0.367 175.799 176.094 0.119 0.000 1.051 234 V CA -0.637 61.722 62.300 0.098 0.000 0.893 234 V CB 2.293 34.203 31.823 0.144 0.000 0.999 234 V HN -0.000 nan 8.190 nan 0.000 0.426 235 T N 4.536 119.154 114.554 0.107 0.000 2.794 235 T HA 0.393 4.747 4.350 0.008 0.000 0.280 235 T C -1.083 173.723 174.700 0.178 0.000 0.987 235 T CA -0.236 61.935 62.100 0.118 0.000 0.993 235 T CB 0.989 69.873 68.868 0.027 0.000 0.939 235 T HN 0.672 nan 8.240 nan 0.000 0.449 236 W N 5.826 127.144 121.300 0.031 0.000 2.532 236 W HA 0.595 5.260 4.660 0.008 0.000 0.321 236 W C -1.984 174.507 176.519 -0.046 0.000 1.037 236 W CA -1.494 55.872 57.345 0.036 0.000 1.220 236 W CB 0.567 30.120 29.460 0.155 0.000 1.361 236 W HN 0.518 nan 8.180 nan 0.000 0.468 237 I N 5.396 125.912 120.570 -0.091 0.000 2.355 237 I HA 0.074 4.249 4.170 0.008 0.000 0.288 237 I C -0.060 175.939 176.117 -0.196 0.000 0.999 237 I CA -0.784 60.455 61.300 -0.102 0.000 1.163 237 I CB 1.861 39.785 38.000 -0.126 0.000 1.316 237 I HN 0.275 nan 8.210 nan 0.000 0.454 238 Q N 5.387 125.135 119.800 -0.086 0.000 2.377 238 Q HA 0.501 4.845 4.340 0.008 0.000 0.249 238 Q C -0.414 175.460 176.000 -0.210 0.000 1.005 238 Q CA -0.295 55.377 55.803 -0.218 0.000 0.912 238 Q CB 1.238 29.763 28.738 -0.355 0.000 1.223 238 Q HN 0.751 nan 8.270 nan 0.000 0.459 239 A N 2.951 125.669 122.820 -0.170 0.000 2.366 239 A HA 0.362 4.687 4.320 0.008 0.000 0.272 239 A C 0.868 178.497 177.584 0.075 0.000 1.135 239 A CA 0.159 52.167 52.037 -0.047 0.000 0.804 239 A CB 0.441 19.407 19.000 -0.056 0.000 1.064 239 A HN 0.957 nan 8.150 nan 0.000 0.499 240 S N 1.620 117.418 115.700 0.163 0.000 2.470 240 S HA 0.131 4.605 4.470 0.008 0.000 0.222 240 S C 0.703 175.405 174.600 0.170 0.000 1.024 240 S CA 0.934 59.304 58.200 0.284 0.000 0.931 240 S CB -0.027 63.339 63.200 0.277 0.000 0.791 240 S HN 0.677 nan 8.310 nan 0.000 0.513 241 T N 1.785 116.398 114.554 0.099 0.000 2.906 241 T HA 0.502 4.856 4.350 0.008 0.000 0.295 241 T C 0.500 175.224 174.700 0.039 0.000 1.075 241 T CA -0.635 61.503 62.100 0.064 0.000 1.005 241 T CB 1.832 70.727 68.868 0.045 0.000 1.136 241 T HN 0.035 nan 8.240 nan 0.000 0.498 242 L N 2.083 123.323 121.223 0.028 0.000 2.042 242 L HA -0.013 4.332 4.340 0.008 0.000 0.210 242 L C 2.408 179.281 176.870 0.005 0.000 1.076 242 L CA 1.969 56.817 54.840 0.012 0.000 0.749 242 L CB -0.568 41.495 42.059 0.007 0.000 0.893 242 L HN 0.712 nan 8.230 nan 0.000 0.432 243 K N -0.573 119.832 120.400 0.008 0.000 2.057 243 K HA -0.232 4.093 4.320 0.008 0.000 0.207 243 K C 1.995 178.597 176.600 0.003 0.000 1.049 243 K CA 1.876 58.165 56.287 0.003 0.000 0.931 243 K CB -0.134 32.369 32.500 0.005 0.000 0.714 243 K HN 0.487 nan 8.250 nan 0.000 0.440 244 E N 0.486 120.691 120.200 0.009 0.000 2.058 244 E HA -0.221 4.133 4.350 0.008 0.000 0.194 244 E C 1.996 178.595 176.600 -0.003 0.000 0.997 244 E CA 1.312 57.717 56.400 0.008 0.000 0.801 244 E CB -0.141 29.570 29.700 0.017 0.000 0.746 244 E HN 0.208 nan 8.360 nan 0.000 0.450 245 L N 0.946 122.165 121.223 -0.008 0.000 2.012 245 L HA -0.201 4.144 4.340 0.008 0.000 0.210 245 L C 1.980 178.838 176.870 -0.020 0.000 1.073 245 L CA 1.693 56.519 54.840 -0.023 0.000 0.748 245 L CB -0.297 41.746 42.059 -0.027 0.000 0.891 245 L HN 0.130 nan 8.230 nan 0.000 0.431 246 L N -0.988 120.226 121.223 -0.015 0.000 2.156 246 L HA -0.127 4.217 4.340 0.008 0.000 0.208 246 L C 2.217 179.077 176.870 -0.016 0.000 1.095 246 L CA 0.897 55.727 54.840 -0.017 0.000 0.770 246 L CB -0.923 41.127 42.059 -0.015 0.000 0.914 246 L HN 0.256 nan 8.230 nan 0.000 0.439 247 D N 0.632 121.025 120.400 -0.012 0.000 2.097 247 D HA -0.136 4.509 4.640 0.008 0.000 0.195 247 D C 2.414 178.708 176.300 -0.011 0.000 0.989 247 D CA 1.247 55.238 54.000 -0.014 0.000 0.827 247 D CB -0.218 40.577 40.800 -0.008 0.000 0.966 247 D HN 0.223 nan 8.370 nan 0.000 0.456 248 L N 0.201 121.431 121.223 0.011 0.000 2.083 248 L HA -0.159 4.185 4.340 0.008 0.000 0.209 248 L C 2.266 179.172 176.870 0.060 0.000 1.083 248 L CA 0.952 55.829 54.840 0.061 0.000 0.752 248 L CB -0.246 41.840 42.059 0.045 0.000 0.899 248 L HN -0.081 nan 8.230 nan 0.000 0.433 249 K N 0.235 120.641 120.400 0.010 0.000 2.217 249 K HA -0.011 4.313 4.320 0.008 0.000 0.202 249 K C 2.004 178.594 176.600 -0.017 0.000 1.051 249 K CA 1.163 57.450 56.287 -0.001 0.000 0.952 249 K CB -0.198 32.289 32.500 -0.021 0.000 0.736 249 K HN 0.238 nan 8.250 nan 0.000 0.453 250 A N 0.235 123.035 122.820 -0.034 0.000 1.930 250 A HA -0.127 4.198 4.320 0.008 0.000 0.215 250 A C 1.969 179.491 177.584 -0.103 0.000 1.176 250 A CA 1.179 53.183 52.037 -0.054 0.000 0.632 250 A CB -0.348 18.624 19.000 -0.047 0.000 0.819 250 A HN 0.392 nan 8.150 nan 0.000 0.445 251 Q N -0.789 118.917 119.800 -0.156 0.000 2.119 251 Q HA -0.065 4.280 4.340 0.008 0.000 0.201 251 Q C -0.229 175.386 176.000 -0.642 0.000 0.972 251 Q CA 0.957 56.532 55.803 -0.380 0.000 0.847 251 Q CB 0.027 28.522 28.738 -0.404 0.000 0.903 251 Q HN 0.783 nan 8.270 nan 0.000 0.433 252 H N -1.304 117.753 119.070 -0.022 0.000 2.761 252 H HA 0.181 4.742 4.556 0.008 0.000 0.263 252 H C -2.194 173.119 175.328 -0.026 0.000 1.292 252 H CA -1.885 54.151 56.048 -0.020 0.000 1.540 252 H CB 1.352 31.102 29.762 -0.021 0.000 1.569 252 H HN 0.057 nan 8.280 nan 0.000 0.510 253 P HA -0.148 nan 4.420 nan 0.000 0.226 253 P C 1.594 178.907 177.300 0.020 0.000 1.153 253 P CA 0.960 64.069 63.100 0.015 0.000 0.777 253 P CB 0.475 32.175 31.700 -0.002 0.000 0.794 254 E N 0.068 120.296 120.200 0.047 0.000 2.442 254 E HA 0.044 4.399 4.350 0.008 0.000 0.195 254 E C 0.632 177.248 176.600 0.027 0.000 1.030 254 E CA 0.031 56.456 56.400 0.042 0.000 0.869 254 E CB -0.897 28.840 29.700 0.061 0.000 0.857 254 E HN 0.002 nan 8.360 nan 0.000 0.505 255 A N 2.058 124.891 122.820 0.023 0.000 2.565 255 A HA 0.044 4.369 4.320 0.008 0.000 0.237 255 A C 0.289 177.816 177.584 -0.094 0.000 1.053 255 A CA 0.141 52.159 52.037 -0.032 0.000 0.755 255 A CB 0.184 19.163 19.000 -0.035 0.000 0.980 255 A HN 0.013 nan 8.150 nan 0.000 0.506 256 K N 2.714 123.025 120.400 -0.147 0.000 2.211 256 K HA 0.348 4.673 4.320 0.008 0.000 0.275 256 K C -0.354 176.077 176.600 -0.283 0.000 1.024 256 K CA -0.175 55.948 56.287 -0.273 0.000 0.887 256 K CB 0.866 33.087 32.500 -0.465 0.000 1.084 256 K HN 0.681 nan 8.250 nan 0.000 0.463 257 L N 3.540 124.610 121.223 -0.256 0.000 2.397 257 L HA 0.271 4.616 4.340 0.008 0.000 0.271 257 L C 0.024 176.738 176.870 -0.260 0.000 1.148 257 L CA -0.486 54.208 54.840 -0.243 0.000 0.825 257 L CB 0.875 42.833 42.059 -0.168 0.000 1.117 257 L HN 0.168 nan 8.230 nan 0.000 0.456 258 V N 4.185 123.923 119.914 -0.292 0.000 2.623 258 V HA 0.310 4.435 4.120 0.008 0.000 0.304 258 V C 0.397 176.405 176.094 -0.145 0.000 1.054 258 V CA -0.406 61.765 62.300 -0.215 0.000 0.882 258 V CB 2.179 33.848 31.823 -0.257 0.000 1.002 258 V HN 0.634 nan 8.190 nan 0.000 0.424 259 V N 3.286 123.173 119.914 -0.045 0.000 3.204 259 V HA 0.268 4.393 4.120 0.008 0.000 0.218 259 V C 2.063 178.197 176.094 0.066 0.000 1.159 259 V CA 1.323 63.628 62.300 0.007 0.000 1.282 259 V CB -0.227 31.599 31.823 0.006 0.000 1.225 259 V HN 0.870 nan 8.190 nan 0.000 0.509 260 G N -0.642 108.196 108.800 0.063 0.000 2.623 260 G HA2 -0.106 3.859 3.960 0.008 0.000 0.214 260 G HA3 -0.106 3.859 3.960 0.008 0.000 0.214 260 G C 0.787 175.745 174.900 0.097 0.000 1.138 260 G CA 0.845 45.995 45.100 0.083 0.000 0.794 260 G HN 0.637 nan 8.290 nan 0.000 0.535 261 N N -0.555 118.200 118.700 0.092 0.000 2.828 261 N HA -0.238 4.507 4.740 0.008 0.000 0.248 261 N C 1.473 177.046 175.510 0.105 0.000 1.044 261 N CA 1.929 55.044 53.050 0.109 0.000 0.851 261 N CB -1.676 36.902 38.487 0.153 0.000 1.136 261 N HN 0.406 nan 8.380 nan 0.000 0.572 262 T N -4.098 110.512 114.554 0.093 0.000 3.085 262 T HA 0.040 4.394 4.350 0.008 0.000 0.263 262 T C 1.346 176.104 174.700 0.096 0.000 1.127 262 T CA 1.380 63.538 62.100 0.096 0.000 1.103 262 T CB 0.163 69.087 68.868 0.093 0.000 0.921 262 T HN 0.404 nan 8.240 nan 0.000 0.510 263 E N 0.637 120.890 120.200 0.088 0.000 2.228 263 E HA 0.191 4.546 4.350 0.008 0.000 0.197 263 E C 1.910 178.578 176.600 0.114 0.000 0.909 263 E CA 0.005 56.458 56.400 0.088 0.000 0.911 263 E CB -0.378 29.358 29.700 0.060 0.000 0.887 263 E HN 0.272 nan 8.360 nan 0.000 0.481 264 I N 1.608 122.237 120.570 0.099 0.000 2.264 264 I HA -0.111 4.064 4.170 0.008 0.000 0.248 264 I C 2.303 178.534 176.117 0.191 0.000 1.111 264 I CA 1.743 63.129 61.300 0.143 0.000 1.382 264 I CB -1.634 36.410 38.000 0.073 0.000 1.060 264 I HN 0.347 nan 8.210 nan 0.000 0.418 265 G N 1.067 109.963 108.800 0.159 0.000 2.450 265 G HA2 -0.196 3.769 3.960 0.008 0.000 0.220 265 G HA3 -0.196 3.769 3.960 0.008 0.000 0.220 265 G C 1.600 176.604 174.900 0.174 0.000 1.130 265 G CA 0.378 45.568 45.100 0.149 0.000 0.760 265 G HN 0.244 nan 8.290 nan 0.000 0.557 266 I N 0.840 121.546 120.570 0.227 0.000 2.333 266 I HA -0.023 4.151 4.170 0.008 0.000 0.246 266 I C 2.530 178.834 176.117 0.312 0.000 1.106 266 I CA 0.761 62.277 61.300 0.360 0.000 1.411 266 I CB -1.264 36.891 38.000 0.259 0.000 1.082 266 I HN 0.314 nan 8.210 nan 0.000 0.420 267 E N 0.690 121.028 120.200 0.230 0.000 2.058 267 E HA -0.220 4.135 4.350 0.008 0.000 0.194 267 E C 2.319 179.002 176.600 0.139 0.000 0.997 267 E CA 1.392 57.919 56.400 0.211 0.000 0.801 267 E CB -0.136 29.737 29.700 0.288 0.000 0.746 267 E HN 0.447 nan 8.360 nan 0.000 0.450 268 M N 0.386 120.062 119.600 0.127 0.000 2.132 268 M HA -0.141 4.343 4.480 0.008 0.000 0.263 268 M C 2.453 178.722 176.300 -0.052 0.000 1.065 268 M CA 1.320 56.634 55.300 0.023 0.000 1.122 268 M CB -0.183 32.454 32.600 0.061 0.000 1.365 268 M HN -0.062 nan 8.290 nan 0.000 0.411 269 K N 0.129 120.468 120.400 -0.102 0.000 2.076 269 K HA -0.045 4.280 4.320 0.008 0.000 0.204 269 K C 1.353 177.678 176.600 -0.457 0.000 1.051 269 K CA 1.293 57.357 56.287 -0.371 0.000 0.949 269 K CB 0.182 32.292 32.500 -0.650 0.000 0.726 269 K HN 0.189 nan 8.250 nan 0.000 0.443 270 F N 0.073 120.040 119.950 0.028 0.000 2.694 270 F HA 0.222 4.754 4.527 0.008 0.000 0.292 270 F C 1.271 177.085 175.800 0.025 0.000 1.121 270 F CA 0.059 58.074 58.000 0.026 0.000 1.352 270 F CB 0.658 39.677 39.000 0.032 0.000 1.107 270 F HN -0.209 nan 8.300 nan 0.000 0.597 271 K N 0.025 120.531 120.400 0.177 0.000 2.438 271 K HA 0.115 4.440 4.320 0.008 0.000 0.205 271 K C 0.060 176.682 176.600 0.037 0.000 1.033 271 K CA -0.107 56.247 56.287 0.112 0.000 1.089 271 K CB 0.078 32.655 32.500 0.128 0.000 0.857 271 K HN -0.052 nan 8.250 nan 0.000 0.522 272 N N 2.669 121.369 118.700 0.001 0.000 2.693 272 N HA -0.191 4.554 4.740 0.008 0.000 0.250 272 N C -0.747 174.699 175.510 -0.106 0.000 1.033 272 N CA 0.547 53.565 53.050 -0.053 0.000 0.747 272 N CB -0.357 38.106 38.487 -0.040 0.000 0.964 272 N HN 0.185 nan 8.380 nan 0.000 0.540 273 Q N -0.114 119.599 119.800 -0.144 0.000 2.373 273 Q HA 0.374 4.719 4.340 0.008 0.000 0.255 273 Q C -0.105 175.583 176.000 -0.521 0.000 0.980 273 Q CA -0.126 55.461 55.803 -0.360 0.000 0.882 273 Q CB 1.273 29.768 28.738 -0.405 0.000 1.249 273 Q HN 0.430 nan 8.270 nan 0.000 0.438 274 L N 2.186 123.007 121.223 -0.670 0.000 2.409 274 L HA 0.475 4.820 4.340 0.008 0.000 0.272 274 L C -1.725 174.774 176.870 -0.618 0.000 0.980 274 L CA -0.235 54.293 54.840 -0.520 0.000 0.826 274 L CB 1.090 43.015 42.059 -0.223 0.000 1.268 274 L HN 0.456 nan 8.230 nan 0.000 0.407 275 F N 6.818 126.775 119.950 0.012 0.000 2.359 275 F HA 0.464 4.996 4.527 0.008 0.000 0.370 275 F C -1.379 174.422 175.800 0.002 0.000 1.077 275 F CA -1.361 56.640 58.000 0.001 0.000 1.136 275 F CB 1.030 40.025 39.000 -0.007 0.000 1.387 275 F HN 0.447 nan 8.300 nan 0.000 0.468 276 P HA -0.160 nan 4.420 nan 0.000 0.222 276 P C 0.192 177.524 177.300 0.054 0.000 1.147 276 P CA 1.198 64.337 63.100 0.066 0.000 0.790 276 P CB 0.557 32.277 31.700 0.034 0.000 0.780 277 M N -0.009 119.619 119.600 0.046 0.000 2.197 277 M HA 0.437 4.922 4.480 0.008 0.000 0.301 277 M C -1.464 174.809 176.300 -0.045 0.000 0.987 277 M CA -0.870 54.416 55.300 -0.023 0.000 0.921 277 M CB 1.689 34.222 32.600 -0.112 0.000 1.569 277 M HN -0.330 nan 8.290 nan 0.000 0.431 278 I N 5.597 126.107 120.570 -0.100 0.000 2.509 278 I HA 0.481 4.655 4.170 0.008 0.000 0.293 278 I C -0.995 174.862 176.117 -0.435 0.000 1.020 278 I CA -0.706 60.436 61.300 -0.264 0.000 1.088 278 I CB 2.232 40.056 38.000 -0.294 0.000 1.267 278 I HN 0.670 nan 8.210 nan 0.000 0.430 279 I N 5.514 125.812 120.570 -0.452 0.000 2.406 279 I HA 0.276 4.451 4.170 0.008 0.000 0.290 279 I C -0.536 175.242 176.117 -0.566 0.000 0.999 279 I CA -0.509 60.515 61.300 -0.461 0.000 1.124 279 I CB 1.786 39.633 38.000 -0.256 0.000 1.289 279 I HN 0.518 nan 8.210 nan 0.000 0.441 280 C N 9.220 128.114 119.300 -0.678 0.000 2.239 280 C HA 0.492 4.957 4.460 0.008 0.000 0.325 280 C C -1.476 173.349 174.990 -0.275 0.000 1.231 280 C CA -1.474 57.255 59.018 -0.483 0.000 1.652 280 C CB 0.285 27.778 27.740 -0.412 0.000 2.284 280 C HN 0.601 nan 8.230 nan 0.000 0.499 281 P HA 0.164 nan 4.420 nan 0.000 0.266 281 P C 0.954 178.246 177.300 -0.013 0.000 1.381 281 P CA 0.366 63.414 63.100 -0.086 0.000 0.940 281 P CB 0.103 31.763 31.700 -0.067 0.000 1.435 282 A N -0.399 122.407 122.820 -0.023 0.000 1.978 282 A HA -0.145 4.179 4.320 0.008 0.000 0.220 282 A C 1.599 179.326 177.584 0.238 0.000 1.170 282 A CA 1.095 53.182 52.037 0.084 0.000 0.636 282 A CB -1.559 17.498 19.000 0.095 0.000 0.810 282 A HN 0.189 nan 8.150 nan 0.000 0.448 283 W N -0.052 121.279 121.300 0.052 0.000 2.800 283 W HA 0.240 4.904 4.660 0.008 0.000 0.249 283 W C 0.364 176.898 176.519 0.026 0.000 1.294 283 W CA -0.770 56.602 57.345 0.044 0.000 1.402 283 W CB -0.775 28.718 29.460 0.054 0.000 1.126 283 W HN 0.123 nan 8.180 nan 0.000 0.652 284 I N 3.118 123.822 120.570 0.224 0.000 2.452 284 I HA -0.022 4.152 4.170 0.008 0.000 0.287 284 I C -0.978 175.192 176.117 0.089 0.000 1.079 284 I CA -1.474 59.904 61.300 0.130 0.000 1.387 284 I CB 0.818 38.865 38.000 0.079 0.000 1.404 284 I HN -0.359 nan 8.210 nan 0.000 0.522 285 P HA -0.195 nan 4.420 nan 0.000 0.216 285 P C 1.070 178.385 177.300 0.026 0.000 1.153 285 P CA 1.365 64.489 63.100 0.039 0.000 0.858 285 P CB 0.251 31.965 31.700 0.023 0.000 0.789 286 E N -0.823 119.389 120.200 0.020 0.000 2.153 286 E HA -0.095 4.260 4.350 0.008 0.000 0.194 286 E C 1.723 178.326 176.600 0.005 0.000 0.988 286 E CA 0.811 57.213 56.400 0.004 0.000 0.811 286 E CB -0.822 28.877 29.700 -0.001 0.000 0.746 286 E HN 0.240 nan 8.360 nan 0.000 0.466 287 L N 0.680 121.914 121.223 0.019 0.000 2.599 287 L HA 0.052 4.397 4.340 0.008 0.000 0.230 287 L C 1.181 178.071 176.870 0.033 0.000 1.141 287 L CA 0.378 55.230 54.840 0.020 0.000 0.877 287 L CB 0.033 42.105 42.059 0.022 0.000 1.009 287 L HN 0.135 nan 8.230 nan 0.000 0.447 288 N N -0.204 118.518 118.700 0.037 0.000 2.171 288 N HA 0.190 4.934 4.740 0.008 0.000 0.212 288 N C 0.451 175.979 175.510 0.030 0.000 1.184 288 N CA 0.022 53.100 53.050 0.046 0.000 0.888 288 N CB 1.059 39.580 38.487 0.057 0.000 1.038 288 N HN 0.101 nan 8.380 nan 0.000 0.517 289 A N 1.264 124.086 122.820 0.005 0.000 2.401 289 A HA 0.418 4.743 4.320 0.008 0.000 0.259 289 A C 0.218 177.757 177.584 -0.074 0.000 1.103 289 A CA 0.007 52.028 52.037 -0.027 0.000 0.789 289 A CB 0.579 19.557 19.000 -0.038 0.000 1.035 289 A HN -0.042 nan 8.150 nan 0.000 0.491 290 V N 3.698 123.547 119.914 -0.109 0.000 2.357 290 V HA 0.365 4.490 4.120 0.008 0.000 0.284 290 V C -0.209 175.739 176.094 -0.243 0.000 1.018 290 V CA -0.306 61.832 62.300 -0.271 0.000 0.841 290 V CB 1.007 32.701 31.823 -0.215 0.000 0.991 290 V HN 0.975 nan 8.190 nan 0.000 0.437 291 E N 3.908 123.892 120.200 -0.360 0.000 2.246 291 E HA 0.460 4.814 4.350 0.008 0.000 0.266 291 E C -1.149 175.273 176.600 -0.297 0.000 0.880 291 E CA -0.779 55.495 56.400 -0.210 0.000 0.762 291 E CB 2.075 31.684 29.700 -0.151 0.000 1.180 291 E HN 0.676 nan 8.360 nan 0.000 0.416 292 H N 1.666 120.649 119.070 -0.144 0.000 2.562 292 H HA 0.413 4.973 4.556 0.008 0.000 0.314 292 H C 0.070 175.385 175.328 -0.022 0.000 1.079 292 H CA -0.367 55.634 56.048 -0.078 0.000 1.349 292 H CB 1.775 31.524 29.762 -0.022 0.000 1.432 292 H HN 0.679 nan 8.280 nan 0.000 0.479 293 G N 2.440 111.291 108.800 0.085 0.000 3.042 293 G HA2 0.219 4.184 3.960 0.008 0.000 0.278 293 G HA3 0.219 4.184 3.960 0.008 0.000 0.278 293 G C -1.610 173.393 174.900 0.172 0.000 1.371 293 G CA -1.188 43.959 45.100 0.079 0.000 1.009 293 G HN 0.299 nan 8.290 nan 0.000 0.523 294 P HA -0.007 nan 4.420 nan 0.000 0.219 294 P C 0.784 178.213 177.300 0.214 0.000 1.150 294 P CA 1.200 64.378 63.100 0.129 0.000 0.814 294 P CB 0.530 32.265 31.700 0.058 0.000 0.787 295 E N -0.841 119.457 120.200 0.164 0.000 2.460 295 E HA 0.337 4.691 4.350 0.008 0.000 0.200 295 E C 1.023 177.647 176.600 0.039 0.000 1.011 295 E CA 0.156 56.642 56.400 0.145 0.000 0.912 295 E CB 0.630 30.352 29.700 0.036 0.000 0.953 295 E HN 0.238 nan 8.360 nan 0.000 0.494 296 G N 0.674 109.390 108.800 -0.141 0.000 2.325 296 G HA2 0.287 4.252 3.960 0.008 0.000 0.295 296 G HA3 0.287 4.252 3.960 0.008 0.000 0.295 296 G C -1.703 172.931 174.900 -0.444 0.000 1.274 296 G CA -1.035 43.711 45.100 -0.590 0.000 0.857 296 G HN -0.001 nan 8.290 nan 0.000 0.499 297 I N 1.414 121.727 120.570 -0.427 0.000 2.362 297 I HA 0.492 4.667 4.170 0.008 0.000 0.289 297 I C 0.269 176.055 176.117 -0.552 0.000 0.994 297 I CA -0.653 60.289 61.300 -0.596 0.000 1.158 297 I CB 1.844 39.359 38.000 -0.808 0.000 1.315 297 I HN 0.369 nan 8.210 nan 0.000 0.451 298 S N 6.476 121.826 115.700 -0.583 0.000 2.457 298 S HA 0.619 5.094 4.470 0.008 0.000 0.289 298 S C -0.868 173.370 174.600 -0.604 0.000 1.163 298 S CA -0.339 57.610 58.200 -0.418 0.000 1.078 298 S CB 0.236 63.278 63.200 -0.263 0.000 0.987 298 S HN 0.327 nan 8.310 nan 0.000 0.482 299 F N 2.663 122.501 119.950 -0.187 0.000 2.482 299 F HA 0.518 5.050 4.527 0.008 0.000 0.331 299 F C 1.171 176.897 175.800 -0.123 0.000 1.115 299 F CA -0.701 57.207 58.000 -0.153 0.000 0.955 299 F CB 1.514 40.418 39.000 -0.159 0.000 1.136 299 F HN 0.711 nan 8.300 nan 0.000 0.452 300 G N 0.955 109.794 108.800 0.065 0.000 2.491 300 G HA2 0.322 4.287 3.960 0.008 0.000 0.238 300 G HA3 0.322 4.287 3.960 0.008 0.000 0.238 300 G C 0.812 175.736 174.900 0.040 0.000 1.277 300 G CA 0.006 45.124 45.100 0.029 0.000 0.851 300 G HN 0.949 nan 8.290 nan 0.000 0.573 301 A N 1.755 124.580 122.820 0.009 0.000 2.070 301 A HA 0.202 4.527 4.320 0.008 0.000 0.220 301 A C 2.478 180.068 177.584 0.009 0.000 1.159 301 A CA 2.079 54.115 52.037 -0.001 0.000 0.656 301 A CB -0.196 18.797 19.000 -0.012 0.000 0.800 301 A HN 1.275 nan 8.150 nan 0.000 0.453 302 A N -1.456 121.376 122.820 0.020 0.000 2.218 302 A HA 0.241 4.566 4.320 0.008 0.000 0.209 302 A C 0.900 178.506 177.584 0.035 0.000 1.168 302 A CA 0.044 52.098 52.037 0.028 0.000 0.804 302 A CB -0.894 18.129 19.000 0.037 0.000 0.834 302 A HN 0.453 nan 8.150 nan 0.000 0.482 303 C N 1.797 121.121 119.300 0.040 0.000 2.523 303 C HA 0.369 4.833 4.460 0.008 0.000 0.406 303 C C 1.435 176.421 174.990 -0.007 0.000 1.449 303 C CA -0.459 58.583 59.018 0.040 0.000 1.588 303 C CB -1.525 26.269 27.740 0.091 0.000 2.514 303 C HN 0.645 nan 8.230 nan 0.000 0.606 304 A N 4.496 127.314 122.820 -0.003 0.000 2.483 304 A HA 0.285 4.610 4.320 0.008 0.000 0.238 304 A C 1.190 178.721 177.584 -0.087 0.000 1.070 304 A CA -0.296 51.727 52.037 -0.025 0.000 0.770 304 A CB 0.115 19.113 19.000 -0.004 0.000 1.008 304 A HN 0.958 nan 8.150 nan 0.000 0.497 305 L N 2.155 123.312 121.223 -0.109 0.000 2.129 305 L HA -0.255 4.089 4.340 0.008 0.000 0.212 305 L C 2.816 179.568 176.870 -0.196 0.000 1.087 305 L CA 1.855 56.575 54.840 -0.199 0.000 0.757 305 L CB -0.558 41.348 42.059 -0.255 0.000 0.896 305 L HN 0.982 nan 8.230 nan 0.000 0.434 306 S N -1.559 114.067 115.700 -0.123 0.000 2.383 306 S HA -0.149 4.325 4.470 0.008 0.000 0.227 306 S C 2.069 176.615 174.600 -0.090 0.000 1.026 306 S CA 1.304 59.444 58.200 -0.100 0.000 0.981 306 S CB -0.348 62.819 63.200 -0.055 0.000 0.818 306 S HN 0.339 nan 8.310 nan 0.000 0.472 307 S N 1.510 117.166 115.700 -0.073 0.000 2.368 307 S HA 0.016 4.491 4.470 0.008 0.000 0.224 307 S C 1.997 176.560 174.600 -0.063 0.000 1.029 307 S CA 1.098 59.279 58.200 -0.032 0.000 0.988 307 S CB -0.577 62.632 63.200 0.014 0.000 0.838 307 S HN 0.427 nan 8.310 nan 0.000 0.462 308 V N 1.869 121.641 119.914 -0.236 0.000 2.295 308 V HA -0.215 3.909 4.120 0.008 0.000 0.246 308 V C 2.467 178.371 176.094 -0.317 0.000 1.049 308 V CA 2.050 64.020 62.300 -0.550 0.000 1.024 308 V CB -0.653 30.694 31.823 -0.794 0.000 0.648 308 V HN 0.507 nan 8.190 nan 0.000 0.447 309 E N 0.296 120.352 120.200 -0.241 0.000 2.058 309 E HA -0.301 4.053 4.350 0.008 0.000 0.194 309 E C 2.335 178.871 176.600 -0.106 0.000 0.997 309 E CA 1.850 58.144 56.400 -0.176 0.000 0.801 309 E CB -0.150 29.446 29.700 -0.173 0.000 0.746 309 E HN 0.551 nan 8.360 nan 0.000 0.450 310 K N -0.471 119.885 120.400 -0.074 0.000 2.026 310 K HA -0.144 4.181 4.320 0.008 0.000 0.208 310 K C 2.102 178.698 176.600 -0.006 0.000 1.048 310 K CA 1.940 58.207 56.287 -0.032 0.000 0.929 310 K CB -0.141 32.350 32.500 -0.016 0.000 0.713 310 K HN 0.114 nan 8.250 nan 0.000 0.439 311 T N 1.744 116.317 114.554 0.030 0.000 2.708 311 T HA -0.130 4.225 4.350 0.008 0.000 0.266 311 T C 1.661 176.364 174.700 0.006 0.000 1.037 311 T CA 1.070 63.219 62.100 0.081 0.000 1.146 311 T CB -0.106 68.909 68.868 0.245 0.000 0.865 311 T HN 0.059 nan 8.240 nan 0.000 0.435 312 L N 0.554 121.741 121.223 -0.060 0.000 2.093 312 L HA 0.128 4.473 4.340 0.008 0.000 0.208 312 L C 2.274 179.109 176.870 -0.059 0.000 1.085 312 L CA 1.198 55.939 54.840 -0.165 0.000 0.755 312 L CB -1.089 40.852 42.059 -0.197 0.000 0.904 312 L HN 0.273 nan 8.230 nan 0.000 0.435 313 L N -1.060 120.143 121.223 -0.033 0.000 2.093 313 L HA -0.210 4.134 4.340 0.008 0.000 0.208 313 L C 2.437 179.318 176.870 0.018 0.000 1.085 313 L CA 1.089 55.926 54.840 -0.004 0.000 0.755 313 L CB -0.330 41.718 42.059 -0.019 0.000 0.904 313 L HN 0.332 nan 8.230 nan 0.000 0.435 314 E N -0.046 120.164 120.200 0.016 0.000 2.072 314 E HA -0.214 4.141 4.350 0.008 0.000 0.191 314 E C 2.309 178.942 176.600 0.056 0.000 0.985 314 E CA 1.109 57.527 56.400 0.030 0.000 0.801 314 E CB -0.170 29.548 29.700 0.029 0.000 0.750 314 E HN 0.498 nan 8.360 nan 0.000 0.452 315 A N 1.040 123.902 122.820 0.069 0.000 1.883 315 A HA -0.173 4.151 4.320 0.008 0.000 0.217 315 A C 2.530 180.230 177.584 0.194 0.000 1.186 315 A CA 1.393 53.516 52.037 0.144 0.000 0.624 315 A CB -0.827 18.223 19.000 0.084 0.000 0.822 315 A HN 0.125 nan 8.150 nan 0.000 0.444 316 V N -0.120 119.900 119.914 0.177 0.000 2.332 316 V HA -0.275 3.850 4.120 0.008 0.000 0.248 316 V C 3.031 179.189 176.094 0.107 0.000 1.055 316 V CA 2.010 64.413 62.300 0.170 0.000 1.038 316 V CB -1.244 30.662 31.823 0.138 0.000 0.651 316 V HN 0.633 nan 8.190 nan 0.000 0.450 317 A N 0.687 123.553 122.820 0.076 0.000 1.933 317 A HA -0.219 4.106 4.320 0.008 0.000 0.218 317 A C 2.302 179.915 177.584 0.048 0.000 1.175 317 A CA 2.039 54.107 52.037 0.051 0.000 0.628 317 A CB -0.324 18.696 19.000 0.034 0.000 0.814 317 A HN 0.718 nan 8.150 nan 0.000 0.444 318 K N -1.232 119.203 120.400 0.057 0.000 2.308 318 K HA 0.289 4.614 4.320 0.008 0.000 0.197 318 K C 0.284 176.911 176.600 0.046 0.000 1.049 318 K CA -0.085 56.227 56.287 0.042 0.000 0.991 318 K CB -0.155 32.364 32.500 0.030 0.000 0.836 318 K HN 0.385 nan 8.250 nan 0.000 0.500 319 L N 2.574 123.844 121.223 0.078 0.000 2.375 319 L HA 0.410 4.754 4.340 0.008 0.000 0.268 319 L C -2.256 174.642 176.870 0.047 0.000 1.058 319 L CA -2.705 52.174 54.840 0.065 0.000 0.803 319 L CB 0.905 43.041 42.059 0.128 0.000 1.212 319 L HN -0.031 nan 8.230 nan 0.000 0.451 320 P HA 0.086 nan 4.420 nan 0.000 0.271 320 P C 0.496 177.809 177.300 0.022 0.000 1.218 320 P CA -0.204 62.902 63.100 0.009 0.000 0.780 320 P CB 0.594 32.285 31.700 -0.016 0.000 0.901 321 T N 0.704 115.277 114.554 0.032 0.000 2.685 321 T HA -0.245 4.109 4.350 0.008 0.000 0.268 321 T C 1.629 176.350 174.700 0.035 0.000 1.034 321 T CA 1.681 63.808 62.100 0.045 0.000 1.149 321 T CB -0.456 68.444 68.868 0.052 0.000 0.860 321 T HN 0.450 nan 8.240 nan 0.000 0.449 322 Q N 0.834 120.646 119.800 0.019 0.000 2.364 322 Q HA 0.009 4.354 4.340 0.008 0.000 0.209 322 Q C 1.813 177.778 176.000 -0.058 0.000 0.977 322 Q CA 1.371 57.171 55.803 -0.005 0.000 0.885 322 Q CB -0.105 28.624 28.738 -0.014 0.000 0.941 322 Q HN 0.453 nan 8.270 nan 0.000 0.464 323 K N -1.397 118.967 120.400 -0.060 0.000 2.361 323 K HA 0.082 4.407 4.320 0.008 0.000 0.194 323 K C 0.867 177.377 176.600 -0.149 0.000 1.032 323 K CA 1.057 57.290 56.287 -0.091 0.000 1.048 323 K CB 0.675 33.099 32.500 -0.128 0.000 0.842 323 K HN 0.240 nan 8.250 nan 0.000 0.526 324 T N -2.002 112.481 114.554 -0.119 0.000 3.215 324 T HA 0.199 4.554 4.350 0.008 0.000 0.271 324 T C 0.977 175.582 174.700 -0.157 0.000 1.012 324 T CA -0.372 61.614 62.100 -0.190 0.000 0.899 324 T CB 0.373 69.324 68.868 0.139 0.000 1.089 324 T HN -0.076 nan 8.240 nan 0.000 0.552 325 E N 1.291 121.405 120.200 -0.144 0.000 2.077 325 E HA -0.070 4.284 4.350 0.008 0.000 0.193 325 E C 2.113 178.633 176.600 -0.133 0.000 0.989 325 E CA 0.986 57.371 56.400 -0.025 0.000 0.800 325 E CB -0.151 29.594 29.700 0.074 0.000 0.746 325 E HN 0.456 nan 8.360 nan 0.000 0.452 326 V N 1.143 120.812 119.914 -0.407 0.000 2.379 326 V HA -0.204 3.920 4.120 0.008 0.000 0.245 326 V C 2.153 178.081 176.094 -0.277 0.000 1.044 326 V CA 1.303 63.184 62.300 -0.699 0.000 1.036 326 V CB -0.618 30.795 31.823 -0.684 0.000 0.664 326 V HN 0.081 nan 8.190 nan 0.000 0.453 327 F N 0.872 120.721 119.950 -0.168 0.000 2.126 327 F HA -0.166 4.365 4.527 0.008 0.000 0.299 327 F C 2.576 178.333 175.800 -0.073 0.000 1.096 327 F CA 1.642 59.588 58.000 -0.090 0.000 1.255 327 F CB -1.150 37.839 39.000 -0.019 0.000 0.997 327 F HN 0.059 nan 8.300 nan 0.000 0.479 328 R N 0.207 120.793 120.500 0.142 0.000 2.096 328 R HA -0.060 4.284 4.340 0.008 0.000 0.235 328 R C 2.565 178.894 176.300 0.048 0.000 1.127 328 R CA 1.288 57.440 56.100 0.087 0.000 0.968 328 R CB -1.008 29.343 30.300 0.085 0.000 0.861 328 R HN 0.337 nan 8.270 nan 0.000 0.440 329 G N -0.575 108.256 108.800 0.052 0.000 2.421 329 G HA2 -0.221 3.744 3.960 0.008 0.000 0.216 329 G HA3 -0.221 3.744 3.960 0.008 0.000 0.216 329 G C 1.377 176.274 174.900 -0.006 0.000 1.171 329 G CA 1.004 46.158 45.100 0.090 0.000 0.775 329 G HN 0.212 nan 8.290 nan 0.000 0.543 330 V N 1.102 120.984 119.914 -0.053 0.000 2.287 330 V HA -0.170 3.955 4.120 0.008 0.000 0.248 330 V C 2.925 178.963 176.094 -0.093 0.000 1.053 330 V CA 1.612 63.853 62.300 -0.098 0.000 1.027 330 V CB -0.529 31.255 31.823 -0.066 0.000 0.646 330 V HN 0.343 nan 8.190 nan 0.000 0.447 331 L N -0.554 120.637 121.223 -0.054 0.000 2.083 331 L HA -0.133 4.212 4.340 0.008 0.000 0.209 331 L C 2.735 179.579 176.870 -0.044 0.000 1.083 331 L CA 1.276 56.080 54.840 -0.060 0.000 0.752 331 L CB -0.615 41.428 42.059 -0.027 0.000 0.899 331 L HN 0.314 nan 8.230 nan 0.000 0.433 332 E N -0.051 120.135 120.200 -0.024 0.000 2.110 332 E HA -0.192 4.163 4.350 0.008 0.000 0.193 332 E C 2.249 178.859 176.600 0.017 0.000 0.988 332 E CA 0.957 57.355 56.400 -0.004 0.000 0.804 332 E CB -0.038 29.637 29.700 -0.042 0.000 0.745 332 E HN 0.492 nan 8.360 nan 0.000 0.458 333 Q N -0.106 119.687 119.800 -0.012 0.000 2.230 333 Q HA 0.010 4.355 4.340 0.008 0.000 0.202 333 Q C 2.278 178.350 176.000 0.119 0.000 0.963 333 Q CA 0.492 56.320 55.803 0.042 0.000 0.866 333 Q CB 0.027 28.755 28.738 -0.017 0.000 0.931 333 Q HN 0.329 nan 8.270 nan 0.000 0.452 334 L N 0.031 121.229 121.223 -0.041 0.000 2.492 334 L HA 0.016 4.361 4.340 0.008 0.000 0.223 334 L C 2.338 179.185 176.870 -0.039 0.000 1.132 334 L CA 0.115 54.852 54.840 -0.171 0.000 0.850 334 L CB -0.082 41.782 42.059 -0.324 0.000 0.966 334 L HN 0.098 nan 8.230 nan 0.000 0.454 335 R N -0.051 120.453 120.500 0.007 0.000 2.080 335 R HA -0.158 4.187 4.340 0.008 0.000 0.236 335 R C 0.114 176.283 176.300 -0.218 0.000 1.137 335 R CA 1.550 57.592 56.100 -0.096 0.000 0.943 335 R CB -0.218 30.073 30.300 -0.015 0.000 0.846 335 R HN 0.284 nan 8.270 nan 0.000 0.431 336 W N 0.131 121.502 121.300 0.120 0.000 1.986 336 W HA 0.299 4.965 4.660 0.009 0.000 0.287 336 W C -1.076 175.540 176.519 0.162 0.000 0.866 336 W CA -0.640 56.776 57.345 0.117 0.000 2.056 336 W CB 0.414 29.924 29.460 0.083 0.000 2.290 336 W HN -0.051 nan 8.180 nan 0.000 0.396 337 F N 2.272 122.301 119.950 0.133 0.000 2.902 337 F HA 0.654 5.186 4.527 0.007 0.000 0.368 337 F C 0.475 176.304 175.800 0.049 0.000 1.202 337 F CA -0.838 57.209 58.000 0.079 0.000 1.109 337 F CB 0.221 39.237 39.000 0.027 0.000 1.418 337 F HN 0.219 nan 8.300 nan 0.000 0.527 338 A N 2.642 125.585 122.820 0.206 0.000 3.424 338 A HA 0.087 4.412 4.320 0.008 0.000 0.648 338 A C 0.660 178.344 177.584 0.167 0.000 0.793 338 A CA 0.467 52.614 52.037 0.183 0.000 0.762 338 A CB -1.497 17.637 19.000 0.225 0.000 3.582 338 A HN 1.640 nan 8.150 nan 0.000 0.543 339 G N -0.058 108.810 108.800 0.113 0.000 2.651 339 G HA2 0.434 4.399 3.960 0.008 0.000 0.260 339 G HA3 0.434 4.399 3.960 0.008 0.000 0.260 339 G C 0.822 175.756 174.900 0.057 0.000 1.216 339 G CA 0.138 45.283 45.100 0.075 0.000 0.913 339 G HN 0.908 nan 8.290 nan 0.000 0.535 340 K N -0.149 120.266 120.400 0.025 0.000 2.113 340 K HA -0.153 4.172 4.320 0.008 0.000 0.208 340 K C 2.592 179.208 176.600 0.026 0.000 1.047 340 K CA 1.430 57.724 56.287 0.011 0.000 0.928 340 K CB -0.376 32.123 32.500 -0.002 0.000 0.716 340 K HN 0.548 nan 8.250 nan 0.000 0.446 341 Q N 0.305 120.127 119.800 0.037 0.000 2.061 341 Q HA -0.098 4.247 4.340 0.008 0.000 0.204 341 Q C 2.263 178.295 176.000 0.054 0.000 0.984 341 Q CA 1.350 57.179 55.803 0.043 0.000 0.846 341 Q CB -0.419 28.346 28.738 0.045 0.000 0.902 341 Q HN 0.040 nan 8.270 nan 0.000 0.421 342 V N 0.761 120.718 119.914 0.072 0.000 2.323 342 V HA -0.209 3.915 4.120 0.008 0.000 0.244 342 V C 1.911 178.060 176.094 0.091 0.000 1.041 342 V CA 1.660 64.016 62.300 0.094 0.000 1.025 342 V CB -0.386 31.513 31.823 0.125 0.000 0.656 342 V HN 0.307 nan 8.190 nan 0.000 0.451 343 K N 0.008 120.454 120.400 0.076 0.000 2.283 343 K HA -0.079 4.246 4.320 0.008 0.000 0.202 343 K C 2.245 178.844 176.600 -0.000 0.000 1.048 343 K CA 1.308 57.608 56.287 0.022 0.000 0.948 343 K CB -0.174 32.308 32.500 -0.030 0.000 0.742 343 K HN 0.357 nan 8.250 nan 0.000 0.458 344 S N 0.494 116.204 115.700 0.016 0.000 2.481 344 S HA -0.066 4.409 4.470 0.008 0.000 0.231 344 S C 1.845 176.462 174.600 0.029 0.000 0.996 344 S CA 1.143 59.352 58.200 0.015 0.000 0.942 344 S CB 0.187 63.398 63.200 0.020 0.000 0.768 344 S HN 0.312 nan 8.310 nan 0.000 0.520 345 V N -2.445 117.494 119.914 0.042 0.000 3.473 345 V HA 0.583 4.708 4.120 0.008 0.000 0.253 345 V C 0.666 176.793 176.094 0.056 0.000 1.340 345 V CA 0.013 62.345 62.300 0.054 0.000 1.103 345 V CB -0.601 31.261 31.823 0.064 0.000 0.881 345 V HN 0.244 nan 8.190 nan 0.000 0.451 346 A N 2.813 125.670 122.820 0.061 0.000 2.522 346 A HA 0.555 4.880 4.320 0.008 0.000 0.256 346 A C 0.780 178.388 177.584 0.040 0.000 1.086 346 A CA 0.783 52.862 52.037 0.070 0.000 0.763 346 A CB -0.451 18.618 19.000 0.114 0.000 1.024 346 A HN 1.062 nan 8.150 nan 0.000 0.502 347 S N 3.127 118.851 115.700 0.040 0.000 2.617 347 S HA 0.376 4.850 4.470 0.008 0.000 0.269 347 S C 1.131 175.742 174.600 0.018 0.000 1.292 347 S CA -0.642 57.570 58.200 0.020 0.000 1.010 347 S CB 0.888 64.102 63.200 0.023 0.000 0.944 347 S HN 0.713 nan 8.310 nan 0.000 0.536 348 L N 1.742 122.957 121.223 -0.012 0.000 1.994 348 L HA 0.023 4.368 4.340 0.008 0.000 0.208 348 L C 2.504 179.395 176.870 0.034 0.000 1.071 348 L CA 2.104 56.938 54.840 -0.010 0.000 0.745 348 L CB -1.395 40.612 42.059 -0.087 0.000 0.892 348 L HN 1.019 nan 8.230 nan 0.000 0.431 349 G N -0.957 107.851 108.800 0.012 0.000 2.442 349 G HA2 -0.247 3.717 3.960 0.008 0.000 0.219 349 G HA3 -0.247 3.717 3.960 0.008 0.000 0.219 349 G C 1.463 176.398 174.900 0.057 0.000 1.141 349 G CA 0.704 45.819 45.100 0.025 0.000 0.763 349 G HN 0.564 nan 8.290 nan 0.000 0.554 350 G N 0.804 109.633 108.800 0.049 0.000 2.440 350 G HA2 -0.319 3.646 3.960 0.008 0.000 0.218 350 G HA3 -0.319 3.646 3.960 0.008 0.000 0.218 350 G C 1.629 176.582 174.900 0.088 0.000 1.154 350 G CA 1.226 46.358 45.100 0.053 0.000 0.767 350 G HN 0.568 nan 8.290 nan 0.000 0.552 351 N N 0.070 118.840 118.700 0.118 0.000 2.084 351 N HA -0.062 4.682 4.740 0.008 0.000 0.190 351 N C 2.224 177.846 175.510 0.186 0.000 1.030 351 N CA 1.213 54.356 53.050 0.156 0.000 0.849 351 N CB -0.191 38.415 38.487 0.199 0.000 1.012 351 N HN 0.414 nan 8.380 nan 0.000 0.423 352 I N 0.382 121.087 120.570 0.224 0.000 2.113 352 I HA -0.248 3.927 4.170 0.008 0.000 0.238 352 I C 1.665 177.985 176.117 0.338 0.000 1.070 352 I CA 0.780 62.271 61.300 0.318 0.000 1.332 352 I CB -0.278 37.876 38.000 0.257 0.000 1.044 352 I HN 0.242 nan 8.210 nan 0.000 0.402 353 I N 0.374 121.077 120.570 0.222 0.000 2.439 353 I HA -0.186 3.989 4.170 0.008 0.000 0.251 353 I C 2.594 178.777 176.117 0.110 0.000 1.139 353 I CA 1.433 62.835 61.300 0.170 0.000 1.438 353 I CB -1.830 36.221 38.000 0.084 0.000 1.085 353 I HN 0.243 nan 8.210 nan 0.000 0.427 354 T N 1.466 116.071 114.554 0.085 0.000 2.699 354 T HA -0.161 4.194 4.350 0.008 0.000 0.268 354 T C 1.361 176.072 174.700 0.019 0.000 1.036 354 T CA 1.784 63.907 62.100 0.037 0.000 1.147 354 T CB -0.365 68.528 68.868 0.042 0.000 0.862 354 T HN 0.580 nan 8.240 nan 0.000 0.446 355 A N 1.161 124.023 122.820 0.070 0.000 2.869 355 A HA -0.149 4.175 4.320 0.008 0.000 0.280 355 A C 0.923 178.433 177.584 -0.124 0.000 1.458 355 A CA 0.755 52.794 52.037 0.003 0.000 0.776 355 A CB -2.292 16.785 19.000 0.127 0.000 1.028 355 A HN 0.597 nan 8.150 nan 0.000 0.547 356 S N -0.342 115.308 115.700 -0.084 0.000 2.549 356 S HA 0.392 4.867 4.470 0.008 0.000 0.286 356 S C -0.414 174.138 174.600 -0.081 0.000 1.314 356 S CA -0.423 57.735 58.200 -0.071 0.000 1.062 356 S CB 0.551 63.735 63.200 -0.027 0.000 0.865 356 S HN 0.318 nan 8.310 nan 0.000 0.498 357 P HA -0.079 nan 4.420 nan 0.000 0.220 357 P C 0.768 178.064 177.300 -0.008 0.000 1.144 357 P CA 1.145 64.246 63.100 0.003 0.000 0.800 357 P CB -0.184 31.573 31.700 0.094 0.000 0.772 358 I N -5.756 114.813 120.570 -0.002 0.000 3.927 358 I HA 0.292 4.467 4.170 0.008 0.000 0.332 358 I C 0.425 176.532 176.117 -0.016 0.000 1.485 358 I CA -0.538 60.763 61.300 0.002 0.000 1.131 358 I CB -0.048 37.959 38.000 0.013 0.000 1.092 358 I HN -0.260 nan 8.210 nan 0.000 0.410 359 S N 1.681 117.364 115.700 -0.029 0.000 2.563 359 S HA -0.045 4.430 4.470 0.008 0.000 0.294 359 S C 0.925 175.524 174.600 -0.002 0.000 1.279 359 S CA 0.190 58.385 58.200 -0.008 0.000 1.069 359 S CB 0.258 63.455 63.200 -0.006 0.000 0.828 359 S HN 0.427 nan 8.310 nan 0.000 0.497 360 D N 3.941 124.363 120.400 0.037 0.000 2.323 360 D HA 0.047 4.692 4.640 0.008 0.000 0.209 360 D C 1.562 177.838 176.300 -0.040 0.000 0.973 360 D CA 0.660 54.681 54.000 0.035 0.000 0.874 360 D CB 0.189 41.062 40.800 0.121 0.000 0.930 360 D HN 0.542 nan 8.370 nan 0.000 0.521 361 L N 0.397 121.580 121.223 -0.067 0.000 2.200 361 L HA 0.013 4.357 4.340 0.008 0.000 0.200 361 L C 2.041 178.627 176.870 -0.474 0.000 1.072 361 L CA 0.335 54.956 54.840 -0.365 0.000 0.787 361 L CB -0.317 41.596 42.059 -0.244 0.000 0.957 361 L HN -0.152 nan 8.230 nan 0.000 0.459 362 N N 0.494 119.147 118.700 -0.079 0.000 2.149 362 N HA -0.136 4.609 4.740 0.008 0.000 0.188 362 N C -0.820 174.738 175.510 0.080 0.000 1.019 362 N CA 1.439 54.566 53.050 0.128 0.000 0.857 362 N CB -1.395 37.164 38.487 0.121 0.000 0.997 362 N HN 0.216 nan 8.380 nan 0.000 0.426 363 P HA -0.080 nan 4.420 nan 0.000 0.215 363 P C 1.753 179.055 177.300 0.003 0.000 1.153 363 P CA 0.750 63.847 63.100 -0.006 0.000 0.853 363 P CB 0.084 31.747 31.700 -0.061 0.000 0.788 364 V N -1.346 118.523 119.914 -0.075 0.000 2.358 364 V HA -0.216 3.909 4.120 0.008 0.000 0.246 364 V C 2.181 178.337 176.094 0.103 0.000 1.047 364 V CA 1.707 64.036 62.300 0.049 0.000 1.035 364 V CB -1.356 30.380 31.823 -0.145 0.000 0.658 364 V HN 0.055 nan 8.190 nan 0.000 0.452 365 F N -0.990 119.013 119.950 0.088 0.000 2.171 365 F HA -0.231 4.301 4.527 0.009 0.000 0.300 365 F C 2.494 178.331 175.800 0.063 0.000 1.090 365 F CA 1.683 59.708 58.000 0.041 0.000 1.293 365 F CB -0.278 38.740 39.000 0.029 0.000 1.013 365 F HN 0.112 nan 8.300 nan 0.000 0.486 366 M N 0.464 120.240 119.600 0.293 0.000 2.099 366 M HA -0.152 4.333 4.480 0.008 0.000 0.262 366 M C 2.423 178.835 176.300 0.187 0.000 1.067 366 M CA 1.896 57.335 55.300 0.232 0.000 1.124 366 M CB -0.228 32.536 32.600 0.273 0.000 1.353 366 M HN 0.130 nan 8.290 nan 0.000 0.410 367 A N -0.294 122.639 122.820 0.189 0.000 2.019 367 A HA -0.133 4.192 4.320 0.008 0.000 0.219 367 A C 2.074 179.822 177.584 0.274 0.000 1.164 367 A CA 1.950 54.097 52.037 0.182 0.000 0.644 367 A CB -0.780 18.271 19.000 0.086 0.000 0.805 367 A HN 0.712 nan 8.150 nan 0.000 0.449 368 S N -2.166 113.702 115.700 0.280 0.000 2.535 368 S HA 0.388 4.863 4.470 0.008 0.000 0.214 368 S C 1.313 175.955 174.600 0.070 0.000 0.980 368 S CA 0.934 59.227 58.200 0.154 0.000 0.907 368 S CB -0.304 62.866 63.200 -0.050 0.000 0.790 368 S HN 1.869 nan 8.310 nan 0.000 0.510 369 G N 1.644 110.493 108.800 0.081 0.000 2.273 369 G HA2 -0.250 3.714 3.960 0.008 0.000 0.280 369 G HA3 -0.250 3.714 3.960 0.008 0.000 0.280 369 G C 0.072 174.959 174.900 -0.022 0.000 1.047 369 G CA 0.289 45.404 45.100 0.026 0.000 0.869 369 G HN 0.569 nan 8.290 nan 0.000 0.502 370 T N 0.639 115.188 114.554 -0.009 0.000 2.866 370 T HA 0.224 4.579 4.350 0.008 0.000 0.293 370 T C 0.926 175.524 174.700 -0.170 0.000 1.005 370 T CA 0.643 62.691 62.100 -0.087 0.000 1.162 370 T CB 0.504 69.319 68.868 -0.089 0.000 0.968 370 T HN 0.447 nan 8.240 nan 0.000 0.530 371 K N 3.396 123.695 120.400 -0.168 0.000 2.234 371 K HA 0.410 4.735 4.320 0.008 0.000 0.282 371 K C -0.347 176.123 176.600 -0.216 0.000 1.039 371 K CA -0.360 55.823 56.287 -0.174 0.000 0.928 371 K CB 0.712 33.137 32.500 -0.125 0.000 1.039 371 K HN 0.460 nan 8.250 nan 0.000 0.470 372 L N 2.716 123.796 121.223 -0.239 0.000 2.313 372 L HA 0.329 4.674 4.340 0.008 0.000 0.283 372 L C -0.221 176.560 176.870 -0.147 0.000 1.013 372 L CA -0.812 53.888 54.840 -0.233 0.000 0.816 372 L CB 1.762 43.612 42.059 -0.348 0.000 1.236 372 L HN 0.558 nan 8.230 nan 0.000 0.419 373 T N 4.597 119.083 114.554 -0.112 0.000 2.733 373 T HA 0.596 4.951 4.350 0.008 0.000 0.294 373 T C -0.051 174.619 174.700 -0.051 0.000 0.956 373 T CA -0.084 61.972 62.100 -0.074 0.000 0.987 373 T CB 0.596 69.423 68.868 -0.068 0.000 0.920 373 T HN 0.278 nan 8.240 nan 0.000 0.470 374 I N 3.342 123.892 120.570 -0.033 0.000 2.465 374 I HA 0.590 4.765 4.170 0.008 0.000 0.291 374 I C -0.552 175.556 176.117 -0.015 0.000 1.014 374 I CA -0.985 60.308 61.300 -0.012 0.000 1.093 374 I CB 1.979 39.988 38.000 0.015 0.000 1.267 374 I HN 0.270 nan 8.210 nan 0.000 0.431 375 V N 4.348 124.253 119.914 -0.015 0.000 2.876 375 V HA 0.699 4.824 4.120 0.008 0.000 0.312 375 V C -0.273 175.811 176.094 -0.017 0.000 1.085 375 V CA -0.387 61.903 62.300 -0.017 0.000 0.945 375 V CB 2.330 34.142 31.823 -0.019 0.000 1.017 375 V HN 0.914 nan 8.190 nan 0.000 0.428 376 S N 2.701 118.391 115.700 -0.018 0.000 2.794 376 S HA 0.635 5.109 4.470 0.008 0.000 0.299 376 S C -0.427 174.162 174.600 -0.018 0.000 1.179 376 S CA -0.995 57.193 58.200 -0.019 0.000 0.838 376 S CB 1.541 64.729 63.200 -0.020 0.000 1.206 376 S HN 0.774 nan 8.310 nan 0.000 0.523 377 R N 0.331 120.819 120.500 -0.020 0.000 2.507 377 R HA 0.397 4.742 4.340 0.008 0.000 0.341 377 R C 1.252 177.542 176.300 -0.018 0.000 0.960 377 R CA 1.411 57.499 56.100 -0.019 0.000 1.032 377 R CB -1.113 29.174 30.300 -0.021 0.000 0.933 377 R HN 1.613 nan 8.270 nan 0.000 0.418 378 G N 2.623 111.414 108.800 -0.016 0.000 2.157 378 G HA2 -0.294 3.670 3.960 0.008 0.000 0.248 378 G HA3 -0.294 3.670 3.960 0.008 0.000 0.248 378 G C -0.042 174.849 174.900 -0.015 0.000 0.979 378 G CA 0.403 45.494 45.100 -0.015 0.000 0.650 378 G HN 0.880 nan 8.290 nan 0.000 0.529 379 T N -2.989 111.556 114.554 -0.016 0.000 2.906 379 T HA 0.786 5.141 4.350 0.008 0.000 0.295 379 T C -0.692 173.998 174.700 -0.016 0.000 1.061 379 T CA -0.327 61.764 62.100 -0.015 0.000 1.000 379 T CB 2.926 71.785 68.868 -0.015 0.000 1.103 379 T HN 0.915 nan 8.240 nan 0.000 0.486 380 R N 1.301 121.791 120.500 -0.017 0.000 2.522 380 R HA 0.525 4.870 4.340 0.008 0.000 0.273 380 R C -1.482 174.806 176.300 -0.020 0.000 1.133 380 R CA -0.693 55.396 56.100 -0.019 0.000 0.969 380 R CB 1.292 31.580 30.300 -0.020 0.000 1.235 380 R HN 1.053 nan 8.270 nan 0.000 0.433 381 R N 1.469 121.956 120.500 -0.022 0.000 2.604 381 R HA 0.454 4.799 4.340 0.008 0.000 0.270 381 R C -1.711 174.569 176.300 -0.033 0.000 1.052 381 R CA -0.901 55.185 56.100 -0.024 0.000 0.902 381 R CB 2.252 32.542 30.300 -0.017 0.000 1.233 381 R HN 0.371 nan 8.270 nan 0.000 0.455 382 T N 2.562 117.091 114.554 -0.041 0.000 2.791 382 T HA 0.408 4.763 4.350 0.008 0.000 0.288 382 T C -0.309 174.353 174.700 -0.064 0.000 0.999 382 T CA -0.635 61.429 62.100 -0.059 0.000 0.952 382 T CB 1.258 70.090 68.868 -0.060 0.000 0.938 382 T HN 0.505 nan 8.240 nan 0.000 0.444 383 V N 2.102 121.964 119.914 -0.086 0.000 2.604 383 V HA 0.789 4.914 4.120 0.008 0.000 0.305 383 V C -3.024 172.984 176.094 -0.143 0.000 1.043 383 V CA -3.288 58.957 62.300 -0.093 0.000 0.888 383 V CB 1.567 33.350 31.823 -0.066 0.000 0.995 383 V HN 0.457 nan 8.190 nan 0.000 0.429 384 P HA 0.282 nan 4.420 nan 0.000 0.275 384 P C -0.274 176.926 177.300 -0.167 0.000 1.227 384 P CA -0.421 62.605 63.100 -0.124 0.000 0.781 384 P CB 0.575 32.236 31.700 -0.066 0.000 0.906 385 M N 3.818 123.288 119.600 -0.217 0.000 2.246 385 M HA 0.103 4.587 4.480 0.008 0.000 0.350 385 M C -0.381 175.885 176.300 -0.057 0.000 1.406 385 M CA 0.794 55.941 55.300 -0.255 0.000 1.089 385 M CB -0.111 32.341 32.600 -0.246 0.000 1.782 385 M HN 0.432 nan 8.290 nan 0.000 0.457 386 D N 2.499 122.882 120.400 -0.029 0.000 2.781 386 D HA 0.179 4.823 4.640 0.008 0.000 0.295 386 D C 0.924 177.277 176.300 0.089 0.000 1.143 386 D CA -0.349 53.685 54.000 0.057 0.000 1.076 386 D CB 0.065 40.876 40.800 0.018 0.000 1.444 386 D HN 0.686 nan 8.370 nan 0.000 0.567 387 H N -1.244 117.917 119.070 0.152 0.000 2.426 387 H HA -0.161 4.399 4.556 0.008 0.000 0.298 387 H C 1.363 176.797 175.328 0.177 0.000 1.107 387 H CA 2.226 58.386 56.048 0.187 0.000 1.298 387 H CB -1.184 28.664 29.762 0.143 0.000 1.377 387 H HN 0.536 nan 8.280 nan 0.000 0.519 388 T N -2.232 112.102 114.554 -0.368 0.000 3.072 388 T HA -0.127 4.228 4.350 0.008 0.000 0.266 388 T C 1.750 176.408 174.700 -0.071 0.000 1.127 388 T CA 0.406 62.393 62.100 -0.188 0.000 1.107 388 T CB -0.893 67.819 68.868 -0.259 0.000 0.910 388 T HN 0.265 nan 8.240 nan 0.000 0.513 389 F N 1.422 121.218 119.950 -0.257 0.000 2.407 389 F HA 0.338 4.869 4.527 0.008 0.000 0.299 389 F C -0.034 175.427 175.800 -0.564 0.000 1.097 389 F CA -0.497 57.231 58.000 -0.454 0.000 1.422 389 F CB -0.004 38.607 39.000 -0.648 0.000 1.067 389 F HN 0.167 nan 8.300 nan 0.000 0.539 390 F N 1.897 121.868 119.950 0.036 0.000 2.363 390 F HA 0.328 4.859 4.527 0.008 0.000 0.366 390 F C -1.576 174.226 175.800 0.004 0.000 1.083 390 F CA -2.031 55.959 58.000 -0.017 0.000 1.176 390 F CB 0.436 39.488 39.000 0.085 0.000 1.432 390 F HN -0.196 nan 8.300 nan 0.000 0.482 391 P HA -0.041 nan 4.420 nan 0.000 0.220 391 P C 0.152 177.513 177.300 0.101 0.000 1.152 391 P CA 0.929 64.070 63.100 0.068 0.000 0.812 391 P CB 0.564 32.265 31.700 0.002 0.000 0.792 392 S N -2.892 112.875 115.700 0.111 0.000 2.672 392 S HA 0.277 4.752 4.470 0.008 0.000 0.271 392 S C -1.119 173.575 174.600 0.158 0.000 1.171 392 S CA -0.960 57.318 58.200 0.130 0.000 0.817 392 S CB 0.203 63.465 63.200 0.104 0.000 1.150 392 S HN -0.045 nan 8.310 nan 0.000 0.478 393 Y N 2.936 123.264 120.300 0.048 0.000 2.852 393 Y HA 0.182 4.737 4.550 0.008 0.000 0.343 393 Y C 1.312 177.239 175.900 0.046 0.000 1.280 393 Y CA 0.960 59.083 58.100 0.040 0.000 1.604 393 Y CB -0.059 38.419 38.460 0.031 0.000 1.216 393 Y HN 0.801 nan 8.280 nan 0.000 0.541 394 R N 2.084 122.339 120.500 -0.409 0.000 3.953 394 R HA -0.268 4.076 4.340 0.008 0.000 0.340 394 R C -0.360 175.864 176.300 -0.127 0.000 1.195 394 R CA 1.281 57.154 56.100 -0.377 0.000 0.929 394 R CB -1.642 28.280 30.300 -0.630 0.000 1.402 394 R HN 0.767 nan 8.270 nan 0.000 0.540 395 K N 1.099 121.480 120.400 -0.032 0.000 2.203 395 K HA 0.427 4.752 4.320 0.008 0.000 0.251 395 K C 0.021 176.609 176.600 -0.020 0.000 0.944 395 K CA -0.069 56.204 56.287 -0.023 0.000 0.829 395 K CB 1.444 33.935 32.500 -0.015 0.000 1.125 395 K HN 0.096 nan 8.250 nan 0.000 0.430 396 T N 0.024 114.476 114.554 -0.171 0.000 2.926 396 T HA 0.340 4.695 4.350 0.008 0.000 0.289 396 T C -0.250 174.116 174.700 -0.556 0.000 1.054 396 T CA -0.915 60.865 62.100 -0.532 0.000 1.015 396 T CB 0.925 69.365 68.868 -0.712 0.000 1.167 396 T HN 0.363 nan 8.240 nan 0.000 0.526 397 L N 1.627 122.324 121.223 -0.877 0.000 2.583 397 L HA 0.432 4.777 4.340 0.008 0.000 0.239 397 L C -0.808 175.873 176.870 -0.315 0.000 1.347 397 L CA -0.115 54.445 54.840 -0.467 0.000 1.246 397 L CB -1.390 40.464 42.059 -0.341 0.000 1.496 397 L HN 0.499 nan 8.230 nan 0.000 0.413 398 L N -0.025 121.050 121.223 -0.247 0.000 2.342 398 L HA 0.603 4.947 4.340 0.008 0.000 0.271 398 L C 0.887 177.707 176.870 -0.083 0.000 1.008 398 L CA -0.747 54.024 54.840 -0.115 0.000 0.818 398 L CB 1.687 43.694 42.059 -0.086 0.000 1.296 398 L HN 0.355 nan 8.230 nan 0.000 0.427 399 G N 1.175 109.945 108.800 -0.051 0.000 2.606 399 G HA2 0.279 4.244 3.960 0.008 0.000 0.252 399 G HA3 0.279 4.244 3.960 0.008 0.000 0.252 399 G C -1.409 173.468 174.900 -0.038 0.000 1.206 399 G CA -0.777 44.298 45.100 -0.041 0.000 0.861 399 G HN 0.516 nan 8.290 nan 0.000 0.561 400 P HA -0.116 nan 4.420 nan 0.000 0.217 400 P C 1.005 178.289 177.300 -0.027 0.000 1.148 400 P CA 1.341 64.425 63.100 -0.026 0.000 0.828 400 P CB 0.386 32.076 31.700 -0.017 0.000 0.783 401 E N -0.565 119.620 120.200 -0.026 0.000 2.400 401 E HA 0.042 4.397 4.350 0.008 0.000 0.195 401 E C 0.475 177.058 176.600 -0.027 0.000 1.012 401 E CA -0.077 56.308 56.400 -0.025 0.000 0.875 401 E CB 0.165 29.851 29.700 -0.024 0.000 0.859 401 E HN 0.480 nan 8.360 nan 0.000 0.498 402 E N 1.187 121.371 120.200 -0.027 0.000 2.383 402 E HA 0.205 4.560 4.350 0.008 0.000 0.264 402 E C -0.263 176.323 176.600 -0.024 0.000 1.050 402 E CA -0.134 56.252 56.400 -0.023 0.000 0.896 402 E CB 0.833 30.523 29.700 -0.017 0.000 0.982 402 E HN 0.056 nan 8.360 nan 0.000 0.424 403 I N -0.488 120.070 120.570 -0.020 0.000 2.689 403 I HA 0.342 4.516 4.170 0.008 0.000 0.299 403 I C -1.134 174.978 176.117 -0.010 0.000 1.059 403 I CA -1.248 60.039 61.300 -0.021 0.000 1.055 403 I CB 1.109 39.090 38.000 -0.031 0.000 1.243 403 I HN 0.267 nan 8.210 nan 0.000 0.425 404 L N 4.991 126.212 121.223 -0.003 0.000 2.315 404 L HA 0.325 4.670 4.340 0.008 0.000 0.283 404 L C 0.364 177.223 176.870 -0.019 0.000 1.089 404 L CA 0.089 54.928 54.840 -0.003 0.000 0.833 404 L CB 0.986 43.053 42.059 0.014 0.000 1.170 404 L HN 0.887 nan 8.230 nan 0.000 0.442 405 L N 3.971 125.178 121.223 -0.028 0.000 2.130 405 L HA 0.350 4.694 4.340 0.008 0.000 0.200 405 L C 0.645 177.494 176.870 -0.035 0.000 1.075 405 L CA 1.392 56.215 54.840 -0.029 0.000 0.768 405 L CB -0.059 41.982 42.059 -0.029 0.000 0.933 405 L HN 0.839 nan 8.230 nan 0.000 0.451 406 S N -1.684 113.984 115.700 -0.054 0.000 2.596 406 S HA 0.670 5.145 4.470 0.008 0.000 0.270 406 S C -0.961 173.578 174.600 -0.102 0.000 1.155 406 S CA -0.732 57.430 58.200 -0.064 0.000 0.827 406 S CB 1.605 64.764 63.200 -0.068 0.000 1.130 406 S HN -0.038 nan 8.310 nan 0.000 0.467 407 I N 1.102 121.609 120.570 -0.106 0.000 2.468 407 I HA 0.432 4.607 4.170 0.008 0.000 0.285 407 I C -0.481 175.553 176.117 -0.138 0.000 1.039 407 I CA -0.103 61.089 61.300 -0.181 0.000 1.074 407 I CB 1.975 39.811 38.000 -0.274 0.000 1.228 407 I HN 0.843 nan 8.210 nan 0.000 0.436 408 E N 7.176 127.276 120.200 -0.166 0.000 2.081 408 E HA 0.469 4.824 4.350 0.008 0.000 0.276 408 E C -0.956 175.571 176.600 -0.121 0.000 0.950 408 E CA -0.544 55.770 56.400 -0.143 0.000 0.776 408 E CB 0.868 30.483 29.700 -0.142 0.000 1.094 408 E HN 0.507 nan 8.360 nan 0.000 0.402 409 I N 7.721 128.263 120.570 -0.047 0.000 2.337 409 I HA 0.235 4.410 4.170 0.008 0.000 0.291 409 I C -1.921 174.212 176.117 0.026 0.000 1.046 409 I CA -2.041 59.286 61.300 0.046 0.000 1.324 409 I CB 0.819 38.948 38.000 0.214 0.000 1.409 409 I HN 0.362 nan 8.210 nan 0.000 0.494 410 P HA 0.115 nan 4.420 nan 0.000 0.277 410 P C -1.014 176.082 177.300 -0.340 0.000 1.240 410 P CA -0.237 62.758 63.100 -0.175 0.000 0.798 410 P CB 0.514 32.143 31.700 -0.119 0.000 0.979 411 Y N -0.167 120.023 120.300 -0.184 0.000 2.480 411 Y HA 0.060 4.615 4.550 0.008 0.000 0.338 411 Y C 1.902 177.621 175.900 -0.301 0.000 1.220 411 Y CA 0.295 58.188 58.100 -0.345 0.000 1.430 411 Y CB 0.340 38.700 38.460 -0.167 0.000 1.311 411 Y HN 0.301 nan 8.280 nan 0.000 0.575 412 S N 2.584 118.183 115.700 -0.167 0.000 2.580 412 S HA 0.379 4.853 4.470 0.008 0.000 0.274 412 S C -0.057 174.479 174.600 -0.107 0.000 1.329 412 S CA -0.755 57.354 58.200 -0.152 0.000 1.036 412 S CB 0.373 63.471 63.200 -0.171 0.000 0.919 412 S HN 0.609 nan 8.310 nan 0.000 0.515 413 R N 1.536 121.963 120.500 -0.121 0.000 2.608 413 R HA 0.403 4.748 4.340 0.008 0.000 0.255 413 R C -0.145 176.058 176.300 -0.161 0.000 1.086 413 R CA -0.994 55.037 56.100 -0.115 0.000 1.125 413 R CB 0.291 30.535 30.300 -0.093 0.000 1.193 413 R HN 0.600 nan 8.270 nan 0.000 0.553 414 E N 1.846 121.969 120.200 -0.128 0.000 2.415 414 E HA -0.081 4.274 4.350 0.008 0.000 0.262 414 E C -0.226 176.259 176.600 -0.192 0.000 1.038 414 E CA 0.574 56.893 56.400 -0.135 0.000 0.921 414 E CB 0.127 29.782 29.700 -0.075 0.000 0.950 414 E HN 0.572 nan 8.360 nan 0.000 0.438 415 D N 0.600 120.848 120.400 -0.254 0.000 3.012 415 D HA -0.217 4.428 4.640 0.008 0.000 0.222 415 D C -0.032 175.941 176.300 -0.545 0.000 1.167 415 D CA 1.109 54.955 54.000 -0.257 0.000 0.854 415 D CB -0.758 40.038 40.800 -0.007 0.000 1.107 415 D HN 0.548 nan 8.370 nan 0.000 0.421 416 E N -0.331 119.369 120.200 -0.833 0.000 2.199 416 E HA 0.553 4.908 4.350 0.008 0.000 0.265 416 E C -0.967 175.123 176.600 -0.851 0.000 0.882 416 E CA -0.532 55.464 56.400 -0.673 0.000 0.759 416 E CB 1.144 30.660 29.700 -0.308 0.000 1.148 416 E HN -0.068 nan 8.360 nan 0.000 0.412 417 F N 3.277 123.243 119.950 0.027 0.000 2.588 417 F HA 0.613 5.146 4.527 0.010 0.000 0.314 417 F C -0.733 175.227 175.800 0.266 0.000 1.069 417 F CA -1.003 57.053 58.000 0.093 0.000 0.931 417 F CB 1.628 40.624 39.000 -0.006 0.000 1.260 417 F HN 0.379 nan 8.300 nan 0.000 0.465 418 F N 0.439 120.575 119.950 0.310 0.000 2.608 418 F HA 0.709 5.241 4.527 0.008 0.000 0.309 418 F C -0.866 175.008 175.800 0.124 0.000 1.103 418 F CA -0.293 57.811 58.000 0.174 0.000 0.954 418 F CB 2.023 41.032 39.000 0.016 0.000 1.267 418 F HN 0.412 nan 8.300 nan 0.000 0.444 419 S N 2.409 117.871 115.700 -0.396 0.000 2.564 419 S HA 0.943 5.418 4.470 0.008 0.000 0.274 419 S C -1.430 172.694 174.600 -0.794 0.000 1.124 419 S CA -0.647 57.295 58.200 -0.431 0.000 0.869 419 S CB 1.894 64.934 63.200 -0.267 0.000 1.105 419 S HN 0.877 nan 8.310 nan 0.000 0.472 420 A N 1.631 123.974 122.820 -0.794 0.000 2.449 420 A HA 0.921 5.246 4.320 0.008 0.000 0.302 420 A C -1.610 175.368 177.584 -1.009 0.000 1.048 420 A CA -0.556 51.068 52.037 -0.690 0.000 0.708 420 A CB 0.745 19.597 19.000 -0.247 0.000 1.274 420 A HN 0.610 nan 8.150 nan 0.000 0.410 421 F N 0.671 120.363 119.950 -0.431 0.000 2.613 421 F HA 0.702 5.234 4.527 0.009 0.000 0.314 421 F C 0.166 175.586 175.800 -0.633 0.000 1.075 421 F CA -0.598 57.002 58.000 -0.666 0.000 0.945 421 F CB 2.691 40.868 39.000 -1.372 0.000 1.310 421 F HN 0.653 nan 8.300 nan 0.000 0.467 422 K N 0.603 120.870 120.400 -0.222 0.000 2.523 422 K HA 0.399 4.724 4.320 0.008 0.000 0.257 422 K C -1.447 175.308 176.600 0.259 0.000 0.932 422 K CA -1.130 55.167 56.287 0.016 0.000 0.812 422 K CB 2.366 34.901 32.500 0.057 0.000 1.326 422 K HN 0.691 nan 8.250 nan 0.000 0.433 423 Q N 0.871 120.887 119.800 0.359 0.000 2.333 423 Q HA 0.039 4.384 4.340 0.008 0.000 0.299 423 Q C 0.079 176.207 176.000 0.213 0.000 1.067 423 Q CA 0.609 56.593 55.803 0.302 0.000 0.943 423 Q CB 0.805 29.656 28.738 0.188 0.000 1.233 423 Q HN 0.816 nan 8.270 nan 0.000 0.401 424 A N 2.948 125.896 122.820 0.214 0.000 2.415 424 A HA 0.233 4.557 4.320 0.008 0.000 0.248 424 A C -0.319 177.323 177.584 0.098 0.000 1.299 424 A CA 0.431 52.545 52.037 0.129 0.000 0.899 424 A CB 0.025 19.088 19.000 0.106 0.000 0.997 424 A HN 0.639 nan 8.150 nan 0.000 0.506 425 S N -0.718 115.060 115.700 0.131 0.000 2.556 425 S HA 0.772 5.247 4.470 0.008 0.000 0.271 425 S C -0.810 173.845 174.600 0.092 0.000 1.135 425 S CA -0.826 57.432 58.200 0.097 0.000 0.858 425 S CB 1.799 65.062 63.200 0.105 0.000 1.114 425 S HN 0.451 nan 8.310 nan 0.000 0.468 426 R N 0.710 121.242 120.500 0.053 0.000 2.548 426 R HA 0.516 4.861 4.340 0.008 0.000 0.280 426 R C 0.007 176.321 176.300 0.023 0.000 1.061 426 R CA -0.613 55.511 56.100 0.039 0.000 0.915 426 R CB 1.514 31.823 30.300 0.014 0.000 1.210 426 R HN 0.948 nan 8.270 nan 0.000 0.442 427 R N 2.472 122.987 120.500 0.025 0.000 2.517 427 R HA 0.272 4.617 4.340 0.008 0.000 0.265 427 R C -0.792 175.511 176.300 0.005 0.000 0.921 427 R CA 0.049 56.157 56.100 0.014 0.000 1.054 427 R CB 0.881 31.194 30.300 0.022 0.000 1.340 427 R HN 0.559 nan 8.270 nan 0.000 0.551 428 E N 0.675 120.880 120.200 0.008 0.000 2.343 428 E HA 0.160 4.514 4.350 0.008 0.000 0.270 428 E C -0.604 175.997 176.600 0.001 0.000 0.895 428 E CA -0.673 55.729 56.400 0.004 0.000 0.767 428 E CB 1.970 31.677 29.700 0.011 0.000 1.248 428 E HN -0.047 nan 8.360 nan 0.000 0.440 429 D N 1.149 121.547 120.400 -0.002 0.000 2.116 429 D HA -0.172 4.472 4.640 0.008 0.000 0.193 429 D C 0.788 177.095 176.300 0.012 0.000 0.998 429 D CA 1.771 55.767 54.000 -0.007 0.000 0.836 429 D CB 0.152 40.950 40.800 -0.002 0.000 0.951 429 D HN 0.518 nan 8.370 nan 0.000 0.449 430 D N -0.702 119.724 120.400 0.042 0.000 2.740 430 D HA 0.090 4.735 4.640 0.008 0.000 0.305 430 D C 0.265 176.611 176.300 0.078 0.000 1.583 430 D CA -0.330 53.706 54.000 0.061 0.000 0.790 430 D CB -0.775 40.079 40.800 0.089 0.000 1.187 430 D HN 0.364 nan 8.370 nan 0.000 0.447 431 I N -4.741 115.860 120.570 0.052 0.000 3.074 431 I HA 0.810 4.984 4.170 0.008 0.000 0.310 431 I C 0.305 176.443 176.117 0.035 0.000 1.153 431 I CA -0.972 60.355 61.300 0.045 0.000 0.993 431 I CB 2.356 40.372 38.000 0.028 0.000 1.237 431 I HN -0.072 nan 8.210 nan 0.000 0.443 432 A N 1.797 124.636 122.820 0.033 0.000 2.869 432 A HA -0.189 4.136 4.320 0.008 0.000 0.280 432 A C 0.162 177.773 177.584 0.045 0.000 1.458 432 A CA 1.056 53.112 52.037 0.032 0.000 0.776 432 A CB -1.665 17.353 19.000 0.030 0.000 1.028 432 A HN 0.772 nan 8.150 nan 0.000 0.547 433 K N 0.878 121.308 120.400 0.049 0.000 2.425 433 K HA 0.524 4.849 4.320 0.008 0.000 0.259 433 K C -0.272 176.377 176.600 0.081 0.000 0.978 433 K CA -0.389 55.937 56.287 0.064 0.000 0.883 433 K CB 1.257 33.791 32.500 0.057 0.000 1.110 433 K HN 0.313 nan 8.250 nan 0.000 0.436 434 V N 3.281 123.248 119.914 0.087 0.000 2.572 434 V HA 0.176 4.301 4.120 0.008 0.000 0.291 434 V C 0.590 176.852 176.094 0.280 0.000 1.039 434 V CA 0.059 62.468 62.300 0.181 0.000 1.055 434 V CB 1.052 32.959 31.823 0.140 0.000 0.969 434 V HN 0.842 nan 8.190 nan 0.000 0.482 435 T N 4.293 118.999 114.554 0.252 0.000 2.982 435 T HA 0.619 4.973 4.350 0.008 0.000 0.321 435 T C -0.879 173.856 174.700 0.058 0.000 1.229 435 T CA -0.237 61.938 62.100 0.125 0.000 1.044 435 T CB 1.052 69.955 68.868 0.059 0.000 1.184 435 T HN 1.204 nan 8.240 nan 0.000 0.477 436 C N 1.553 120.793 119.300 -0.099 0.000 3.241 436 C HA 1.044 5.509 4.460 0.008 0.000 0.312 436 C C 0.172 174.970 174.990 -0.320 0.000 1.350 436 C CA -0.476 58.384 59.018 -0.264 0.000 1.415 436 C CB 0.966 28.430 27.740 -0.460 0.000 1.770 436 C HN 1.225 nan 8.230 nan 0.000 0.466 437 G N 1.409 109.984 108.800 -0.376 0.000 2.566 437 G HA2 0.728 4.692 3.960 0.008 0.000 0.311 437 G HA3 0.728 4.692 3.960 0.008 0.000 0.311 437 G C -1.232 173.254 174.900 -0.690 0.000 1.322 437 G CA -0.694 44.126 45.100 -0.467 0.000 0.969 437 G HN 0.862 nan 8.290 nan 0.000 0.490 438 M N 1.945 120.839 119.600 -1.177 0.000 2.267 438 M HA 0.482 4.966 4.480 0.008 0.000 0.289 438 M C -0.460 175.094 176.300 -1.243 0.000 1.043 438 M CA -0.668 53.925 55.300 -1.177 0.000 0.928 438 M CB 3.251 34.899 32.600 -1.587 0.000 1.613 438 M HN 0.486 nan 8.290 nan 0.000 0.450 439 R N 2.049 122.272 120.500 -0.461 0.000 2.621 439 R HA 0.828 5.173 4.340 0.008 0.000 0.292 439 R C -2.105 174.321 176.300 0.210 0.000 0.969 439 R CA -0.628 55.479 56.100 0.012 0.000 0.887 439 R CB 2.514 32.925 30.300 0.186 0.000 1.180 439 R HN 0.621 nan 8.270 nan 0.000 0.450 440 V N 6.043 126.081 119.914 0.206 0.000 2.588 440 V HA 0.538 4.663 4.120 0.008 0.000 0.304 440 V C -1.577 174.307 176.094 -0.349 0.000 1.042 440 V CA -0.875 61.340 62.300 -0.141 0.000 0.877 440 V CB 1.831 33.345 31.823 -0.516 0.000 0.996 440 V HN 0.707 nan 8.190 nan 0.000 0.425 441 L N 7.328 128.320 121.223 -0.385 0.000 2.325 441 L HA 0.699 5.043 4.340 0.008 0.000 0.281 441 L C -1.048 175.571 176.870 -0.419 0.000 1.004 441 L CA 0.144 54.775 54.840 -0.347 0.000 0.823 441 L CB 1.343 43.303 42.059 -0.164 0.000 1.236 441 L HN 0.576 nan 8.230 nan 0.000 0.415 442 F N 2.442 122.338 119.950 -0.091 0.000 2.403 442 F HA 0.471 5.002 4.527 0.007 0.000 0.326 442 F C 0.723 176.487 175.800 -0.060 0.000 1.081 442 F CA -0.636 57.326 58.000 -0.064 0.000 1.041 442 F CB 0.764 39.735 39.000 -0.048 0.000 1.234 442 F HN 0.396 nan 8.300 nan 0.000 0.503 443 Q N 1.845 121.737 119.800 0.154 0.000 2.395 443 Q HA 0.104 4.448 4.340 0.008 0.000 0.271 443 Q C -2.287 173.758 176.000 0.076 0.000 1.026 443 Q CA -1.584 54.263 55.803 0.073 0.000 0.900 443 Q CB 0.054 28.815 28.738 0.039 0.000 1.266 443 Q HN 0.168 nan 8.270 nan 0.000 0.430 444 P HA -0.089 nan 4.420 nan 0.000 0.258 444 P C 0.526 177.847 177.300 0.034 0.000 1.172 444 P CA 1.321 64.441 63.100 0.032 0.000 0.762 444 P CB 0.057 31.768 31.700 0.018 0.000 0.764 445 G N 2.195 111.013 108.800 0.030 0.000 2.166 445 G HA2 -0.241 3.724 3.960 0.008 0.000 0.260 445 G HA3 -0.241 3.724 3.960 0.008 0.000 0.260 445 G C 0.347 175.253 174.900 0.009 0.000 0.986 445 G CA 0.485 45.596 45.100 0.019 0.000 0.683 445 G HN 0.801 nan 8.290 nan 0.000 0.527 446 S N -1.585 114.119 115.700 0.005 0.000 2.759 446 S HA 0.808 5.283 4.470 0.008 0.000 0.310 446 S C 0.749 175.227 174.600 -0.204 0.000 1.123 446 S CA -0.462 57.729 58.200 -0.015 0.000 0.959 446 S CB 1.655 64.878 63.200 0.038 0.000 1.172 446 S HN 0.204 nan 8.310 nan 0.000 0.539 447 M N 0.571 120.066 119.600 -0.176 0.000 2.560 447 M HA 0.289 4.774 4.480 0.008 0.000 0.297 447 M C 0.234 176.476 176.300 -0.097 0.000 1.201 447 M CA -0.020 55.029 55.300 -0.418 0.000 0.973 447 M CB 0.248 32.809 32.600 -0.066 0.000 1.401 447 M HN 0.713 nan 8.290 nan 0.000 0.497 448 Q N 1.730 121.468 119.800 -0.103 0.000 2.303 448 Q HA 0.347 4.692 4.340 0.008 0.000 0.257 448 Q C -0.800 175.319 176.000 0.199 0.000 0.941 448 Q CA -0.418 55.202 55.803 -0.305 0.000 0.931 448 Q CB 1.548 29.901 28.738 -0.642 0.000 1.215 448 Q HN 0.109 nan 8.270 nan 0.000 0.437 449 V N 5.570 125.604 119.914 0.199 0.000 2.485 449 V HA -0.050 4.075 4.120 0.008 0.000 0.287 449 V C 1.054 177.165 176.094 0.028 0.000 1.022 449 V CA 0.690 63.066 62.300 0.126 0.000 1.067 449 V CB 0.885 32.829 31.823 0.203 0.000 0.967 449 V HN 0.876 nan 8.190 nan 0.000 0.479 450 K N 3.756 124.141 120.400 -0.025 0.000 2.262 450 K HA 0.232 4.557 4.320 0.008 0.000 0.200 450 K C 0.425 177.013 176.600 -0.019 0.000 1.058 450 K CA 0.431 56.708 56.287 -0.016 0.000 0.974 450 K CB 0.571 33.062 32.500 -0.015 0.000 0.910 450 K HN 0.795 nan 8.250 nan 0.000 0.484 451 E N 0.464 120.631 120.200 -0.055 0.000 2.314 451 E HA 0.367 4.721 4.350 0.008 0.000 0.272 451 E C -1.942 174.653 176.600 -0.009 0.000 0.884 451 E CA -0.827 55.562 56.400 -0.019 0.000 0.753 451 E CB 2.460 32.149 29.700 -0.019 0.000 1.213 451 E HN -0.008 nan 8.360 nan 0.000 0.432 452 L N 1.600 122.859 121.223 0.060 0.000 2.493 452 L HA 0.763 5.108 4.340 0.008 0.000 0.265 452 L C -1.972 174.970 176.870 0.121 0.000 0.954 452 L CA -0.287 54.632 54.840 0.131 0.000 0.844 452 L CB 1.979 44.172 42.059 0.224 0.000 1.302 452 L HN 0.656 nan 8.230 nan 0.000 0.405 453 A N 5.770 128.660 122.820 0.117 0.000 2.381 453 A HA 0.837 5.162 4.320 0.008 0.000 0.299 453 A C -1.803 175.789 177.584 0.013 0.000 1.049 453 A CA -0.373 51.708 52.037 0.073 0.000 0.715 453 A CB 1.135 20.177 19.000 0.071 0.000 1.222 453 A HN 0.624 nan 8.150 nan 0.000 0.428 454 L N 2.177 123.416 121.223 0.026 0.000 2.415 454 L HA 0.468 4.812 4.340 0.008 0.000 0.268 454 L C -1.007 175.834 176.870 -0.048 0.000 0.984 454 L CA -0.419 54.388 54.840 -0.055 0.000 0.853 454 L CB 1.539 43.663 42.059 0.107 0.000 1.215 454 L HN 0.686 nan 8.230 nan 0.000 0.419 455 C N 2.072 121.253 119.300 -0.198 0.000 2.417 455 C HA 0.707 5.172 4.460 0.008 0.000 0.324 455 C C -0.516 174.348 174.990 -0.210 0.000 1.240 455 C CA -0.983 57.999 59.018 -0.060 0.000 1.632 455 C CB 0.810 28.567 27.740 0.029 0.000 2.241 455 C HN 0.540 nan 8.230 nan 0.000 0.499 456 Y N 0.490 120.822 120.300 0.053 0.000 2.442 456 Y HA 0.617 5.171 4.550 0.007 0.000 0.344 456 Y C 0.688 176.608 175.900 0.033 0.000 0.976 456 Y CA -0.110 58.021 58.100 0.052 0.000 1.040 456 Y CB 1.870 40.366 38.460 0.060 0.000 1.228 456 Y HN 0.885 nan 8.280 nan 0.000 0.451 457 G N -0.098 108.805 108.800 0.172 0.000 2.461 457 G HA2 0.461 4.426 3.960 0.008 0.000 0.329 457 G HA3 0.461 4.426 3.960 0.008 0.000 0.329 457 G C 0.631 175.602 174.900 0.118 0.000 1.170 457 G CA -0.425 44.733 45.100 0.097 0.000 0.935 457 G HN 1.272 nan 8.290 nan 0.000 0.492 458 G N -0.326 108.517 108.800 0.071 0.000 2.162 458 G HA2 -0.231 3.734 3.960 0.008 0.000 0.260 458 G HA3 -0.231 3.734 3.960 0.008 0.000 0.260 458 G C 0.902 175.823 174.900 0.036 0.000 0.976 458 G CA 0.822 45.956 45.100 0.057 0.000 0.655 458 G HN 0.500 nan 8.290 nan 0.000 0.533 459 M N -0.432 119.190 119.600 0.037 0.000 2.306 459 M HA 0.657 5.142 4.480 0.008 0.000 0.292 459 M C 0.874 177.174 176.300 0.001 0.000 1.018 459 M CA 0.713 56.009 55.300 -0.007 0.000 1.007 459 M CB 0.079 32.651 32.600 -0.048 0.000 1.510 459 M HN 1.172 nan 8.290 nan 0.000 0.537 460 A N 0.609 123.444 122.820 0.025 0.000 2.573 460 A HA 0.479 4.804 4.320 0.008 0.000 0.310 460 A C -0.850 176.763 177.584 0.049 0.000 1.142 460 A CA -0.251 51.804 52.037 0.030 0.000 0.620 460 A CB 0.019 19.045 19.000 0.043 0.000 1.382 460 A HN 0.229 nan 8.150 nan 0.000 0.545 461 D N -0.005 120.435 120.400 0.066 0.000 2.336 461 D HA 0.219 4.863 4.640 0.008 0.000 0.228 461 D C 0.424 176.836 176.300 0.186 0.000 1.120 461 D CA 0.257 54.334 54.000 0.128 0.000 0.839 461 D CB -0.229 40.620 40.800 0.081 0.000 0.932 461 D HN 0.750 nan 8.370 nan 0.000 0.509 462 R N -2.679 117.879 120.500 0.098 0.000 2.741 462 R HA 0.366 4.711 4.340 0.008 0.000 0.276 462 R C -1.283 175.010 176.300 -0.012 0.000 1.028 462 R CA -0.825 55.291 56.100 0.026 0.000 0.865 462 R CB -0.336 30.018 30.300 0.090 0.000 1.268 462 R HN -0.188 nan 8.270 nan 0.000 0.475 463 T N 2.492 116.953 114.554 -0.156 0.000 2.902 463 T HA 0.331 4.686 4.350 0.008 0.000 0.301 463 T C 0.579 175.349 174.700 0.117 0.000 1.012 463 T CA 0.028 62.090 62.100 -0.063 0.000 1.151 463 T CB -0.200 68.541 68.868 -0.212 0.000 0.946 463 T HN 0.435 nan 8.240 nan 0.000 0.542 464 I N -0.971 119.692 120.570 0.155 0.000 3.002 464 I HA 0.848 5.022 4.170 0.008 0.000 0.310 464 I C -0.375 175.867 176.117 0.208 0.000 1.087 464 I CA -1.037 60.377 61.300 0.190 0.000 1.017 464 I CB 2.487 40.572 38.000 0.143 0.000 1.226 464 I HN 0.462 nan 8.210 nan 0.000 0.443 465 S N 2.059 117.870 115.700 0.185 0.000 2.500 465 S HA 0.737 5.212 4.470 0.008 0.000 0.301 465 S C -0.025 174.640 174.600 0.107 0.000 1.092 465 S CA -0.498 57.795 58.200 0.155 0.000 1.030 465 S CB 1.574 64.859 63.200 0.142 0.000 1.031 465 S HN 0.924 nan 8.310 nan 0.000 0.483 466 A N 5.845 128.746 122.820 0.134 0.000 3.077 466 A HA 0.339 4.664 4.320 0.008 0.000 0.255 466 A C 1.158 178.761 177.584 0.032 0.000 1.728 466 A CA -0.235 51.852 52.037 0.083 0.000 1.383 466 A CB -0.897 18.178 19.000 0.124 0.000 1.097 466 A HN 0.928 nan 8.150 nan 0.000 0.634 467 L N -0.119 121.098 121.223 -0.010 0.000 2.093 467 L HA -0.170 4.174 4.340 0.008 0.000 0.208 467 L C 2.641 179.495 176.870 -0.026 0.000 1.085 467 L CA 1.678 56.495 54.840 -0.039 0.000 0.755 467 L CB -0.242 41.732 42.059 -0.141 0.000 0.904 467 L HN 0.695 nan 8.230 nan 0.000 0.435 468 K N -0.354 120.028 120.400 -0.030 0.000 2.057 468 K HA -0.168 4.156 4.320 0.008 0.000 0.207 468 K C 1.966 178.556 176.600 -0.016 0.000 1.049 468 K CA 1.880 58.154 56.287 -0.022 0.000 0.931 468 K CB -0.007 32.478 32.500 -0.024 0.000 0.714 468 K HN 0.230 nan 8.250 nan 0.000 0.440 469 T N 0.296 114.838 114.554 -0.020 0.000 2.737 469 T HA -0.131 4.223 4.350 0.008 0.000 0.265 469 T C 1.935 176.627 174.700 -0.013 0.000 1.038 469 T CA 2.005 64.087 62.100 -0.031 0.000 1.144 469 T CB -0.504 68.332 68.868 -0.054 0.000 0.866 469 T HN 0.572 nan 8.240 nan 0.000 0.434 470 T N 0.480 115.041 114.554 0.012 0.000 2.821 470 T HA -0.118 4.237 4.350 0.008 0.000 0.267 470 T C 2.021 176.750 174.700 0.049 0.000 1.046 470 T CA 1.237 63.366 62.100 0.047 0.000 1.139 470 T CB -0.404 68.509 68.868 0.074 0.000 0.871 470 T HN 0.183 nan 8.240 nan 0.000 0.454 471 Q N 1.686 121.504 119.800 0.030 0.000 2.135 471 Q HA -0.036 4.309 4.340 0.008 0.000 0.204 471 Q C 2.211 178.231 176.000 0.032 0.000 0.981 471 Q CA 1.664 57.484 55.803 0.029 0.000 0.856 471 Q CB -0.463 28.284 28.738 0.015 0.000 0.902 471 Q HN 0.616 nan 8.270 nan 0.000 0.425 472 K N -0.867 119.548 120.400 0.025 0.000 2.362 472 K HA -0.095 4.230 4.320 0.008 0.000 0.200 472 K C 1.069 177.695 176.600 0.043 0.000 1.046 472 K CA 0.857 57.159 56.287 0.026 0.000 0.952 472 K CB 0.310 32.815 32.500 0.009 0.000 0.753 472 K HN 0.262 nan 8.250 nan 0.000 0.466 473 Q N 0.139 119.974 119.800 0.059 0.000 2.319 473 Q HA 0.125 4.470 4.340 0.008 0.000 0.202 473 Q C 0.216 176.281 176.000 0.108 0.000 0.896 473 Q CA 0.103 55.962 55.803 0.093 0.000 0.942 473 Q CB 0.221 29.033 28.738 0.123 0.000 1.083 473 Q HN 0.267 nan 8.270 nan 0.000 0.510 474 L N 1.245 122.516 121.223 0.080 0.000 2.499 474 L HA -0.027 4.317 4.340 0.008 0.000 0.273 474 L C 0.774 177.678 176.870 0.057 0.000 1.195 474 L CA 0.206 55.085 54.840 0.066 0.000 0.882 474 L CB 0.135 42.224 42.059 0.049 0.000 1.133 474 L HN 0.161 nan 8.230 nan 0.000 0.483 475 S N -0.124 115.597 115.700 0.035 0.000 2.929 475 S HA -0.187 4.288 4.470 0.008 0.000 0.271 475 S C 0.409 174.999 174.600 -0.018 0.000 1.295 475 S CA 1.053 59.251 58.200 -0.004 0.000 1.277 475 S CB -0.978 62.241 63.200 0.031 0.000 1.557 475 S HN 0.650 nan 8.310 nan 0.000 0.666 476 K N 0.602 121.042 120.400 0.066 0.000 2.168 476 K HA 0.637 4.962 4.320 0.008 0.000 0.258 476 K C -0.076 176.596 176.600 0.121 0.000 1.010 476 K CA 0.077 56.459 56.287 0.158 0.000 0.929 476 K CB 0.195 32.807 32.500 0.185 0.000 0.998 476 K HN 0.127 nan 8.250 nan 0.000 0.479 477 F N 0.765 120.852 119.950 0.227 0.000 2.397 477 F HA 0.202 4.733 4.527 0.007 0.000 0.331 477 F C 0.372 176.382 175.800 0.351 0.000 1.090 477 F CA -0.423 57.739 58.000 0.271 0.000 1.065 477 F CB 0.792 39.894 39.000 0.169 0.000 1.184 477 F HN 0.394 nan 8.300 nan 0.000 0.499 478 W N 6.795 128.300 121.300 0.342 0.000 2.351 478 W HA 0.084 4.749 4.660 0.007 0.000 0.421 478 W C -0.746 175.951 176.519 0.297 0.000 1.000 478 W CA -0.057 57.481 57.345 0.323 0.000 1.610 478 W CB -0.377 29.212 29.460 0.214 0.000 1.700 478 W HN 0.734 nan 8.180 nan 0.000 0.351 479 N N 0.378 119.246 118.700 0.280 0.000 3.316 479 N HA 0.133 4.878 4.740 0.008 0.000 0.300 479 N C 0.571 176.195 175.510 0.191 0.000 1.567 479 N CA -0.550 52.661 53.050 0.268 0.000 0.821 479 N CB 0.390 38.996 38.487 0.199 0.000 1.748 479 N HN -0.016 nan 8.380 nan 0.000 0.603 480 E N -0.271 120.010 120.200 0.135 0.000 2.160 480 E HA -0.182 4.173 4.350 0.008 0.000 0.195 480 E C 0.990 177.560 176.600 -0.050 0.000 0.991 480 E CA 1.214 57.616 56.400 0.003 0.000 0.810 480 E CB -0.093 29.626 29.700 0.032 0.000 0.742 480 E HN 0.539 nan 8.360 nan 0.000 0.466 481 K N 1.359 121.761 120.400 0.004 0.000 2.057 481 K HA -0.085 4.240 4.320 0.008 0.000 0.206 481 K C 2.157 178.744 176.600 -0.022 0.000 1.050 481 K CA 0.659 56.945 56.287 -0.002 0.000 0.935 481 K CB -0.557 31.964 32.500 0.035 0.000 0.715 481 K HN 0.139 nan 8.250 nan 0.000 0.439 482 L N 0.052 121.268 121.223 -0.012 0.000 2.056 482 L HA -0.111 4.234 4.340 0.008 0.000 0.207 482 L C 2.091 178.885 176.870 -0.125 0.000 1.078 482 L CA 1.173 55.987 54.840 -0.043 0.000 0.749 482 L CB -0.428 41.616 42.059 -0.025 0.000 0.901 482 L HN 0.259 nan 8.230 nan 0.000 0.433 483 L N -0.064 121.013 121.223 -0.243 0.000 1.990 483 L HA -0.307 4.038 4.340 0.008 0.000 0.213 483 L C 2.554 179.336 176.870 -0.148 0.000 1.072 483 L CA 1.950 56.621 54.840 -0.282 0.000 0.755 483 L CB -0.845 40.800 42.059 -0.691 0.000 0.889 483 L HN 0.400 nan 8.230 nan 0.000 0.432 484 Q N -0.679 119.038 119.800 -0.139 0.000 2.030 484 Q HA -0.238 4.107 4.340 0.008 0.000 0.204 484 Q C 1.903 177.846 176.000 -0.096 0.000 0.986 484 Q CA 2.142 57.883 55.803 -0.103 0.000 0.843 484 Q CB -0.256 28.436 28.738 -0.077 0.000 0.904 484 Q HN 0.630 nan 8.270 nan 0.000 0.420 485 D N -0.309 120.038 120.400 -0.087 0.000 2.117 485 D HA -0.108 4.537 4.640 0.008 0.000 0.198 485 D C 2.043 178.269 176.300 -0.123 0.000 0.982 485 D CA 0.770 54.722 54.000 -0.080 0.000 0.828 485 D CB -0.279 40.493 40.800 -0.047 0.000 0.967 485 D HN 0.040 nan 8.370 nan 0.000 0.464 486 V N 0.677 120.478 119.914 -0.188 0.000 2.295 486 V HA -0.272 3.853 4.120 0.008 0.000 0.246 486 V C 2.708 178.622 176.094 -0.299 0.000 1.049 486 V CA 1.305 63.404 62.300 -0.335 0.000 1.024 486 V CB -0.553 30.828 31.823 -0.736 0.000 0.648 486 V HN 0.290 nan 8.190 nan 0.000 0.447 487 C N 0.184 119.352 119.300 -0.221 0.000 2.413 487 C HA -0.125 4.340 4.460 0.008 0.000 0.276 487 C C 3.106 178.026 174.990 -0.117 0.000 1.248 487 C CA 0.863 59.801 59.018 -0.134 0.000 1.742 487 C CB -1.356 26.337 27.740 -0.079 0.000 2.017 487 C HN 0.644 nan 8.230 nan 0.000 0.481 488 A N 0.620 123.376 122.820 -0.107 0.000 1.902 488 A HA 0.038 4.362 4.320 0.008 0.000 0.217 488 A C 2.393 179.925 177.584 -0.088 0.000 1.181 488 A CA 2.144 54.129 52.037 -0.087 0.000 0.623 488 A CB -1.215 17.742 19.000 -0.072 0.000 0.818 488 A HN 0.559 nan 8.150 nan 0.000 0.443 489 G N -0.188 108.552 108.800 -0.100 0.000 2.421 489 G HA2 -0.150 3.814 3.960 0.008 0.000 0.216 489 G HA3 -0.150 3.814 3.960 0.008 0.000 0.216 489 G C 1.561 176.402 174.900 -0.098 0.000 1.171 489 G CA 1.024 46.069 45.100 -0.091 0.000 0.775 489 G HN 0.429 nan 8.290 nan 0.000 0.543 490 L N 0.745 121.893 121.223 -0.125 0.000 2.046 490 L HA -0.059 4.286 4.340 0.008 0.000 0.208 490 L C 3.411 180.200 176.870 -0.136 0.000 1.077 490 L CA 1.003 55.761 54.840 -0.136 0.000 0.747 490 L CB -0.410 41.562 42.059 -0.145 0.000 0.896 490 L HN 0.302 nan 8.230 nan 0.000 0.432 491 A N -0.469 122.282 122.820 -0.115 0.000 1.933 491 A HA -0.256 4.069 4.320 0.008 0.000 0.218 491 A C 2.265 179.796 177.584 -0.088 0.000 1.175 491 A CA 1.992 53.967 52.037 -0.103 0.000 0.628 491 A CB -0.389 18.558 19.000 -0.087 0.000 0.814 491 A HN 0.488 nan 8.150 nan 0.000 0.444 492 E N -0.834 119.319 120.200 -0.079 0.000 2.030 492 E HA -0.140 4.215 4.350 0.008 0.000 0.189 492 E C 2.057 178.619 176.600 -0.063 0.000 0.974 492 E CA 0.838 57.200 56.400 -0.063 0.000 0.807 492 E CB -0.135 29.533 29.700 -0.053 0.000 0.771 492 E HN 0.698 nan 8.360 nan 0.000 0.451 493 E N 0.155 120.315 120.200 -0.067 0.000 2.110 493 E HA -0.142 4.213 4.350 0.008 0.000 0.193 493 E C 1.442 178.002 176.600 -0.068 0.000 0.988 493 E CA 0.864 57.229 56.400 -0.058 0.000 0.804 493 E CB 0.130 29.799 29.700 -0.052 0.000 0.745 493 E HN 0.272 nan 8.360 nan 0.000 0.458 494 L N 1.358 122.519 121.223 -0.103 0.000 2.741 494 L HA 0.194 4.539 4.340 0.008 0.000 0.237 494 L C 0.500 177.305 176.870 -0.109 0.000 1.178 494 L CA -0.470 54.294 54.840 -0.126 0.000 0.973 494 L CB 0.192 42.112 42.059 -0.231 0.000 1.255 494 L HN 0.018 nan 8.230 nan 0.000 0.498 495 S N 1.161 116.811 115.700 -0.083 0.000 2.558 495 S HA 0.316 4.791 4.470 0.008 0.000 0.288 495 S C -0.289 174.276 174.600 -0.058 0.000 1.318 495 S CA -0.214 57.944 58.200 -0.070 0.000 1.056 495 S CB 0.678 63.845 63.200 -0.055 0.000 0.853 495 S HN 0.214 nan 8.310 nan 0.000 0.505 496 L N 3.045 124.235 121.223 -0.054 0.000 2.322 496 L HA 0.439 4.784 4.340 0.008 0.000 0.281 496 L C 0.678 177.528 176.870 -0.033 0.000 1.014 496 L CA -0.754 54.061 54.840 -0.042 0.000 0.815 496 L CB 1.943 43.976 42.059 -0.044 0.000 1.247 496 L HN 0.957 nan 8.230 nan 0.000 0.421 497 S N 1.791 117.475 115.700 -0.027 0.000 2.568 497 S HA 0.165 4.640 4.470 0.008 0.000 0.282 497 S C -1.827 172.761 174.600 -0.020 0.000 1.338 497 S CA -0.887 57.299 58.200 -0.023 0.000 1.045 497 S CB 0.637 63.825 63.200 -0.020 0.000 0.873 497 S HN 0.456 nan 8.310 nan 0.000 0.516 498 P HA -0.076 nan 4.420 nan 0.000 0.217 498 P C 0.213 177.505 177.300 -0.014 0.000 1.148 498 P CA 1.219 64.310 63.100 -0.015 0.000 0.828 498 P CB -0.014 31.677 31.700 -0.015 0.000 0.783 499 D N -1.405 118.986 120.400 -0.015 0.000 2.427 499 D HA 0.208 4.853 4.640 0.008 0.000 0.224 499 D C 0.515 176.805 176.300 -0.017 0.000 1.157 499 D CA -0.113 53.879 54.000 -0.014 0.000 0.828 499 D CB -0.226 40.565 40.800 -0.014 0.000 0.974 499 D HN 0.058 nan 8.370 nan 0.000 0.498 500 A N 1.959 124.769 122.820 -0.017 0.000 2.531 500 A HA 0.255 4.580 4.320 0.008 0.000 0.236 500 A C -2.059 175.514 177.584 -0.018 0.000 1.062 500 A CA -0.642 51.384 52.037 -0.019 0.000 0.760 500 A CB -0.188 18.800 19.000 -0.020 0.000 0.995 500 A HN -0.058 nan 8.150 nan 0.000 0.501 501 P HA 0.314 nan 4.420 nan 0.000 0.264 501 P C 1.034 178.326 177.300 -0.012 0.000 1.193 501 P CA 1.558 64.643 63.100 -0.025 0.000 0.763 501 P CB 0.706 32.380 31.700 -0.043 0.000 0.810 502 G N 1.927 110.724 108.800 -0.005 0.000 2.232 502 G HA2 -0.023 3.942 3.960 0.008 0.000 0.226 502 G HA3 -0.023 3.942 3.960 0.008 0.000 0.226 502 G C 0.702 175.612 174.900 0.017 0.000 0.996 502 G CA 0.162 45.267 45.100 0.008 0.000 0.626 502 G HN 0.972 nan 8.290 nan 0.000 0.509 503 G N 0.248 109.054 108.800 0.010 0.000 2.566 503 G HA2 -0.069 3.895 3.960 0.008 0.000 0.280 503 G HA3 -0.069 3.895 3.960 0.008 0.000 0.280 503 G C 0.839 175.761 174.900 0.037 0.000 1.225 503 G CA 1.085 46.194 45.100 0.016 0.000 0.966 503 G HN 1.780 nan 8.290 nan 0.000 0.560 504 M N -0.763 118.869 119.600 0.054 0.000 2.253 504 M HA -0.209 4.275 4.480 0.008 0.000 0.199 504 M C 1.427 177.787 176.300 0.101 0.000 0.342 504 M CA 0.593 55.961 55.300 0.113 0.000 0.417 504 M CB -1.404 31.318 32.600 0.205 0.000 1.338 504 M HN 0.505 nan 8.290 nan 0.000 0.920 505 I N 0.039 120.637 120.570 0.046 0.000 2.142 505 I HA -0.233 3.942 4.170 0.008 0.000 0.240 505 I C 2.311 178.435 176.117 0.012 0.000 1.078 505 I CA 2.486 63.794 61.300 0.013 0.000 1.343 505 I CB -0.964 37.035 38.000 -0.002 0.000 1.046 505 I HN 0.480 nan 8.210 nan 0.000 0.405 506 E N 1.067 121.286 120.200 0.032 0.000 2.051 506 E HA -0.275 4.079 4.350 0.008 0.000 0.192 506 E C 2.235 178.876 176.600 0.069 0.000 0.991 506 E CA 1.387 57.805 56.400 0.030 0.000 0.799 506 E CB -0.474 29.243 29.700 0.029 0.000 0.748 506 E HN 0.283 nan 8.360 nan 0.000 0.449 507 F N 1.444 121.355 119.950 -0.064 0.000 2.095 507 F HA -0.132 4.399 4.527 0.007 0.000 0.298 507 F C 2.106 177.848 175.800 -0.096 0.000 1.104 507 F CA 1.838 59.793 58.000 -0.075 0.000 1.232 507 F CB -0.360 38.605 39.000 -0.057 0.000 0.987 507 F HN -0.044 nan 8.300 nan 0.000 0.475 508 R N -0.193 120.194 120.500 -0.188 0.000 2.081 508 R HA -0.161 4.184 4.340 0.008 0.000 0.235 508 R C 2.501 178.639 176.300 -0.269 0.000 1.131 508 R CA 1.475 57.386 56.100 -0.314 0.000 0.960 508 R CB -0.548 29.657 30.300 -0.158 0.000 0.856 508 R HN 0.298 nan 8.270 nan 0.000 0.436 509 R N 0.443 120.839 120.500 -0.173 0.000 2.083 509 R HA -0.130 4.215 4.340 0.008 0.000 0.237 509 R C 1.893 178.083 176.300 -0.182 0.000 1.137 509 R CA 2.073 58.074 56.100 -0.165 0.000 0.951 509 R CB -0.323 29.911 30.300 -0.110 0.000 0.851 509 R HN 0.120 nan 8.270 nan 0.000 0.434 510 T N 1.743 116.201 114.554 -0.160 0.000 2.720 510 T HA -0.133 4.221 4.350 0.008 0.000 0.268 510 T C 1.808 176.348 174.700 -0.265 0.000 1.037 510 T CA 1.451 63.460 62.100 -0.152 0.000 1.144 510 T CB -0.134 68.695 68.868 -0.065 0.000 0.864 510 T HN 0.193 nan 8.240 nan 0.000 0.444 511 L N 1.150 122.104 121.223 -0.449 0.000 2.046 511 L HA -0.134 4.211 4.340 0.008 0.000 0.208 511 L C 3.130 179.646 176.870 -0.590 0.000 1.077 511 L CA 1.775 56.161 54.840 -0.757 0.000 0.747 511 L CB -1.278 40.170 42.059 -1.018 0.000 0.896 511 L HN 0.490 nan 8.230 nan 0.000 0.432 512 T N -1.659 112.716 114.554 -0.299 0.000 2.720 512 T HA -0.198 4.157 4.350 0.008 0.000 0.268 512 T C 1.822 176.573 174.700 0.086 0.000 1.037 512 T CA 1.180 63.233 62.100 -0.077 0.000 1.144 512 T CB -0.548 68.072 68.868 -0.413 0.000 0.864 512 T HN 0.240 nan 8.240 nan 0.000 0.444 513 L N 0.802 122.012 121.223 -0.022 0.000 2.044 513 L HA -0.003 4.342 4.340 0.008 0.000 0.205 513 L C 3.213 180.166 176.870 0.139 0.000 1.075 513 L CA 1.316 56.198 54.840 0.070 0.000 0.747 513 L CB -0.881 41.163 42.059 -0.025 0.000 0.903 513 L HN 0.298 nan 8.230 nan 0.000 0.435 514 S N -0.025 115.668 115.700 -0.011 0.000 2.368 514 S HA -0.128 4.347 4.470 0.008 0.000 0.225 514 S C 1.886 176.557 174.600 0.118 0.000 1.030 514 S CA 1.396 59.611 58.200 0.025 0.000 0.999 514 S CB -0.409 62.716 63.200 -0.125 0.000 0.844 514 S HN 0.281 nan 8.310 nan 0.000 0.459 515 F N 0.194 120.141 119.950 -0.005 0.000 2.134 515 F HA -0.115 4.416 4.527 0.007 0.000 0.299 515 F C 2.184 178.015 175.800 0.052 0.000 1.097 515 F CA 0.812 58.695 58.000 -0.195 0.000 1.264 515 F CB -0.328 38.681 39.000 0.014 0.000 1.001 515 F HN 0.189 nan 8.300 nan 0.000 0.479 516 F N 0.334 120.508 119.950 0.375 0.000 2.171 516 F HA -0.266 4.266 4.527 0.008 0.000 0.300 516 F C 2.148 178.222 175.800 0.457 0.000 1.090 516 F CA 1.102 59.361 58.000 0.432 0.000 1.293 516 F CB -0.732 38.483 39.000 0.359 0.000 1.013 516 F HN -0.056 nan 8.300 nan 0.000 0.486 517 F N 1.597 121.627 119.950 0.134 0.000 2.095 517 F HA -0.192 4.338 4.527 0.004 0.000 0.298 517 F C 2.269 178.103 175.800 0.057 0.000 1.104 517 F CA 1.902 59.929 58.000 0.045 0.000 1.232 517 F CB -0.735 38.297 39.000 0.054 0.000 0.987 517 F HN -0.114 nan 8.300 nan 0.000 0.475 518 K N -0.870 119.519 120.400 -0.017 0.000 2.026 518 K HA -0.223 4.102 4.320 0.008 0.000 0.208 518 K C 2.149 178.814 176.600 0.109 0.000 1.048 518 K CA 1.756 57.978 56.287 -0.108 0.000 0.929 518 K CB -0.861 31.451 32.500 -0.312 0.000 0.713 518 K HN 0.294 nan 8.250 nan 0.000 0.439 519 F N 1.311 121.309 119.950 0.079 0.000 2.095 519 F HA -0.295 4.236 4.527 0.007 0.000 0.298 519 F C 2.280 178.109 175.800 0.048 0.000 1.104 519 F CA 1.371 59.449 58.000 0.129 0.000 1.232 519 F CB -0.879 38.203 39.000 0.136 0.000 0.987 519 F HN 0.061 nan 8.300 nan 0.000 0.475 520 Y N 0.670 120.768 120.300 -0.336 0.000 2.081 520 Y HA -0.286 4.267 4.550 0.006 0.000 0.280 520 Y C 2.184 178.037 175.900 -0.078 0.000 1.163 520 Y CA 2.386 60.344 58.100 -0.237 0.000 1.135 520 Y CB -0.744 37.447 38.460 -0.449 0.000 0.970 520 Y HN 0.140 nan 8.280 nan 0.000 0.498 521 L N -1.032 120.050 121.223 -0.234 0.000 2.056 521 L HA -0.230 4.115 4.340 0.008 0.000 0.207 521 L C 2.367 179.093 176.870 -0.239 0.000 1.078 521 L CA 1.810 56.466 54.840 -0.307 0.000 0.749 521 L CB -0.966 40.874 42.059 -0.366 0.000 0.901 521 L HN 0.216 nan 8.230 nan 0.000 0.433 522 T N -0.565 113.893 114.554 -0.161 0.000 2.746 522 T HA -0.148 4.207 4.350 0.008 0.000 0.267 522 T C 2.013 176.548 174.700 -0.275 0.000 1.039 522 T CA 1.283 63.306 62.100 -0.128 0.000 1.142 522 T CB -0.195 68.693 68.868 0.033 0.000 0.866 522 T HN 0.052 nan 8.240 nan 0.000 0.444 523 V N 1.512 121.186 119.914 -0.399 0.000 2.343 523 V HA -0.109 4.015 4.120 0.008 0.000 0.247 523 V C 2.486 178.215 176.094 -0.607 0.000 1.051 523 V CA 1.379 63.286 62.300 -0.655 0.000 1.036 523 V CB -0.675 30.622 31.823 -0.877 0.000 0.654 523 V HN 0.444 nan 8.190 nan 0.000 0.451 524 L N -0.367 120.619 121.223 -0.395 0.000 2.042 524 L HA -0.193 4.151 4.340 0.008 0.000 0.210 524 L C 2.705 179.404 176.870 -0.286 0.000 1.076 524 L CA 1.597 56.250 54.840 -0.313 0.000 0.749 524 L CB -0.626 41.258 42.059 -0.292 0.000 0.893 524 L HN 0.264 nan 8.230 nan 0.000 0.432 525 K N 0.744 120.985 120.400 -0.264 0.000 2.097 525 K HA -0.164 4.161 4.320 0.008 0.000 0.205 525 K C 2.051 178.509 176.600 -0.237 0.000 1.050 525 K CA 1.374 57.541 56.287 -0.201 0.000 0.938 525 K CB 0.083 32.495 32.500 -0.148 0.000 0.718 525 K HN 0.295 nan 8.250 nan 0.000 0.442 526 K N 0.395 120.575 120.400 -0.367 0.000 2.097 526 K HA -0.035 4.290 4.320 0.008 0.000 0.205 526 K C 2.159 178.486 176.600 -0.456 0.000 1.050 526 K CA 0.816 56.834 56.287 -0.450 0.000 0.938 526 K CB -0.029 32.014 32.500 -0.763 0.000 0.718 526 K HN 0.088 nan 8.250 nan 0.000 0.442 527 L N 0.277 121.178 121.223 -0.536 0.000 2.275 527 L HA -0.052 4.293 4.340 0.008 0.000 0.215 527 L C 1.342 178.095 176.870 -0.193 0.000 1.119 527 L CA 0.418 55.049 54.840 -0.348 0.000 0.790 527 L CB -0.215 41.599 42.059 -0.408 0.000 0.919 527 L HN 0.174 nan 8.230 nan 0.000 0.443 528 G N 0.000 108.692 108.800 -0.181 0.000 5.446 528 G HA2 0.000 3.965 3.960 0.008 0.000 0.244 528 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 528 G CA 0.000 45.032 45.100 -0.113 0.000 0.502 528 G HN 0.000 nan 8.290 nan 0.000 0.925