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 3nvw_1_K 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 0.000 177.314 177.300 0.023 0.000 1.155 224 P CA 0.000 63.007 63.100 -0.154 0.000 0.800 224 P CB 0.000 31.513 31.700 -0.312 0.000 0.726 225 K N -0.121 120.343 120.400 0.106 0.000 2.328 225 K HA 0.646 4.966 4.320 0.000 0.000 0.246 225 K C -0.415 176.331 176.600 0.243 0.000 0.955 225 K CA -1.145 55.227 56.287 0.142 0.000 0.817 225 K CB 2.353 34.901 32.500 0.080 0.000 1.208 225 K HN 0.470 nan 8.250 nan 0.000 0.432 226 Q N 2.560 122.451 119.800 0.151 0.000 2.286 226 Q HA 0.077 4.417 4.340 0.000 0.000 0.290 226 Q C -1.140 174.873 176.000 0.022 0.000 1.049 226 Q CA 0.026 55.884 55.803 0.091 0.000 0.923 226 Q CB 0.412 29.168 28.738 0.031 0.000 1.183 226 Q HN 0.566 nan 8.270 nan 0.000 0.383 227 L N 4.108 125.290 121.223 -0.068 0.000 2.334 227 L HA 0.623 4.963 4.340 0.000 0.000 0.273 227 L C -0.159 176.445 176.870 -0.443 0.000 1.013 227 L CA -0.853 53.821 54.840 -0.277 0.000 0.816 227 L CB 1.905 43.746 42.059 -0.364 0.000 1.278 227 L HN 0.634 nan 8.230 nan 0.000 0.431 228 R N 2.106 122.291 120.500 -0.525 0.000 2.480 228 R HA 0.602 4.942 4.340 0.000 0.000 0.306 228 R C -1.840 174.169 176.300 -0.485 0.000 0.958 228 R CA -0.410 55.462 56.100 -0.379 0.000 0.861 228 R CB 1.213 31.420 30.300 -0.155 0.000 1.171 228 R HN 0.430 nan 8.270 nan 0.000 0.445 229 F N 2.654 122.662 119.950 0.097 0.000 2.520 229 F HA 0.323 4.850 4.527 0.000 0.000 0.322 229 F C -0.052 175.784 175.800 0.061 0.000 1.103 229 F CA -0.870 57.154 58.000 0.041 0.000 0.926 229 F CB 2.128 41.097 39.000 -0.051 0.000 1.154 229 F HN 0.441 nan 8.300 nan 0.000 0.453 230 E N 1.518 121.846 120.200 0.213 0.000 2.218 230 E HA 0.707 5.057 4.350 0.000 0.000 0.263 230 E C -0.586 176.071 176.600 0.095 0.000 0.879 230 E CA -0.979 55.497 56.400 0.127 0.000 0.762 230 E CB 2.058 31.806 29.700 0.081 0.000 1.166 230 E HN 0.704 nan 8.360 nan 0.000 0.415 231 G N 2.043 110.892 108.800 0.082 0.000 2.971 231 G HA2 0.132 4.092 3.960 0.000 0.000 0.235 231 G HA3 0.132 4.092 3.960 0.000 0.000 0.235 231 G C 0.299 175.221 174.900 0.036 0.000 1.351 231 G CA -0.568 44.560 45.100 0.048 0.000 1.039 231 G HN 0.583 nan 8.290 nan 0.000 0.563 232 E N -0.528 119.685 120.200 0.022 0.000 2.110 232 E HA -0.072 4.278 4.350 0.000 0.000 0.193 232 E C 2.149 178.760 176.600 0.017 0.000 0.988 232 E CA 0.915 57.324 56.400 0.015 0.000 0.804 232 E CB 0.094 29.796 29.700 0.004 0.000 0.745 232 E HN 0.343 nan 8.360 nan 0.000 0.458 233 R N -0.651 119.864 120.500 0.024 0.000 2.507 233 R HA 0.217 4.557 4.340 0.000 0.000 0.230 233 R C -0.279 176.046 176.300 0.041 0.000 0.897 233 R CA 0.011 56.124 56.100 0.023 0.000 1.006 233 R CB 1.563 31.868 30.300 0.008 0.000 1.341 233 R HN -0.119 nan 8.270 nan 0.000 0.604 234 V N 1.433 121.386 119.914 0.065 0.000 2.604 234 V HA 0.362 4.483 4.120 0.000 0.000 0.305 234 V C -0.302 175.863 176.094 0.117 0.000 1.043 234 V CA -0.657 61.702 62.300 0.099 0.000 0.888 234 V CB 2.209 34.118 31.823 0.144 0.000 0.995 234 V HN 0.013 nan 8.190 nan 0.000 0.429 235 T N 4.424 119.040 114.554 0.104 0.000 2.771 235 T HA 0.359 4.709 4.350 0.000 0.000 0.281 235 T C -0.969 173.833 174.700 0.172 0.000 0.982 235 T CA -0.223 61.946 62.100 0.116 0.000 0.978 235 T CB 0.945 69.829 68.868 0.028 0.000 0.930 235 T HN 0.679 nan 8.240 nan 0.000 0.447 236 W N 5.641 126.963 121.300 0.036 0.000 2.475 236 W HA 0.617 5.277 4.660 0.000 0.000 0.317 236 W C -1.917 174.578 176.519 -0.041 0.000 1.046 236 W CA -1.470 55.899 57.345 0.041 0.000 1.215 236 W CB 0.515 30.074 29.460 0.164 0.000 1.335 236 W HN 0.519 nan 8.180 nan 0.000 0.471 237 I N 5.347 125.855 120.570 -0.103 0.000 2.382 237 I HA 0.043 4.213 4.170 0.000 0.000 0.286 237 I C -0.093 175.893 176.117 -0.218 0.000 1.002 237 I CA -0.746 60.486 61.300 -0.114 0.000 1.135 237 I CB 1.946 39.860 38.000 -0.142 0.000 1.288 237 I HN 0.266 nan 8.210 nan 0.000 0.448 238 Q N 5.543 125.293 119.800 -0.084 0.000 2.389 238 Q HA 0.494 4.834 4.340 0.000 0.000 0.244 238 Q C -0.382 175.492 176.000 -0.209 0.000 1.056 238 Q CA -0.289 55.388 55.803 -0.210 0.000 0.908 238 Q CB 1.116 29.657 28.738 -0.327 0.000 1.273 238 Q HN 0.724 nan 8.270 nan 0.000 0.471 239 A N 2.875 125.591 122.820 -0.173 0.000 2.409 239 A HA 0.355 4.675 4.320 0.000 0.000 0.262 239 A C 0.892 178.526 177.584 0.082 0.000 1.113 239 A CA 0.184 52.194 52.037 -0.047 0.000 0.790 239 A CB 0.418 19.384 19.000 -0.056 0.000 1.046 239 A HN 0.943 nan 8.150 nan 0.000 0.496 240 S N 1.293 117.096 115.700 0.172 0.000 2.470 240 S HA 0.122 4.592 4.470 0.000 0.000 0.222 240 S C 0.821 175.527 174.600 0.177 0.000 1.024 240 S CA 0.835 59.215 58.200 0.299 0.000 0.931 240 S CB -0.372 62.998 63.200 0.284 0.000 0.791 240 S HN 1.294 nan 8.310 nan 0.000 0.513 241 T N -1.370 113.245 114.554 0.103 0.000 2.906 241 T HA 0.627 4.977 4.350 0.000 0.000 0.295 241 T C 0.509 175.234 174.700 0.041 0.000 1.075 241 T CA -0.759 61.380 62.100 0.065 0.000 1.005 241 T CB 1.416 70.311 68.868 0.046 0.000 1.136 241 T HN -0.025 nan 8.240 nan 0.000 0.498 242 L N 1.535 122.775 121.223 0.029 0.000 2.042 242 L HA -0.047 4.293 4.340 0.000 0.000 0.210 242 L C 2.641 179.515 176.870 0.007 0.000 1.076 242 L CA 1.926 56.774 54.840 0.014 0.000 0.749 242 L CB -0.915 41.149 42.059 0.008 0.000 0.893 242 L HN 0.842 nan 8.230 nan 0.000 0.432 243 K N -0.601 119.804 120.400 0.009 0.000 2.032 243 K HA -0.234 4.086 4.320 0.000 0.000 0.209 243 K C 1.868 178.471 176.600 0.005 0.000 1.048 243 K CA 2.002 58.292 56.287 0.005 0.000 0.927 243 K CB -0.835 31.669 32.500 0.006 0.000 0.712 243 K HN 0.473 nan 8.250 nan 0.000 0.441 244 E N 0.998 121.204 120.200 0.010 0.000 2.058 244 E HA -0.187 4.164 4.350 0.000 0.000 0.194 244 E C 2.098 178.695 176.600 -0.004 0.000 0.997 244 E CA 1.149 57.554 56.400 0.008 0.000 0.801 244 E CB -0.229 29.480 29.700 0.015 0.000 0.746 244 E HN 0.172 nan 8.360 nan 0.000 0.450 245 L N 1.009 122.226 121.223 -0.010 0.000 2.012 245 L HA -0.200 4.140 4.340 0.000 0.000 0.210 245 L C 2.009 178.867 176.870 -0.020 0.000 1.073 245 L CA 1.691 56.516 54.840 -0.026 0.000 0.748 245 L CB -0.320 41.722 42.059 -0.028 0.000 0.891 245 L HN 0.125 nan 8.230 nan 0.000 0.431 246 L N -1.004 120.211 121.223 -0.013 0.000 2.109 246 L HA -0.136 4.204 4.340 0.000 0.000 0.207 246 L C 2.263 179.127 176.870 -0.009 0.000 1.086 246 L CA 0.949 55.782 54.840 -0.013 0.000 0.760 246 L CB -0.891 41.161 42.059 -0.012 0.000 0.910 246 L HN 0.263 nan 8.230 nan 0.000 0.437 247 D N 0.592 120.989 120.400 -0.004 0.000 2.084 247 D HA -0.159 4.481 4.640 0.000 0.000 0.194 247 D C 2.399 178.707 176.300 0.012 0.000 0.990 247 D CA 1.297 55.297 54.000 -0.001 0.000 0.826 247 D CB -0.254 40.548 40.800 0.003 0.000 0.971 247 D HN 0.217 nan 8.370 nan 0.000 0.453 248 L N 0.253 121.493 121.223 0.029 0.000 2.046 248 L HA -0.180 4.160 4.340 0.000 0.000 0.208 248 L C 2.313 179.232 176.870 0.081 0.000 1.077 248 L CA 1.048 55.937 54.840 0.082 0.000 0.747 248 L CB -0.274 41.803 42.059 0.029 0.000 0.896 248 L HN -0.053 nan 8.230 nan 0.000 0.432 249 K N 0.161 120.573 120.400 0.020 0.000 2.217 249 K HA -0.046 4.274 4.320 0.000 0.000 0.202 249 K C 1.929 178.528 176.600 -0.001 0.000 1.051 249 K CA 1.195 57.485 56.287 0.006 0.000 0.952 249 K CB -0.080 32.408 32.500 -0.019 0.000 0.736 249 K HN 0.252 nan 8.250 nan 0.000 0.453 250 A N 0.055 122.866 122.820 -0.014 0.000 1.903 250 A HA -0.068 4.252 4.320 0.000 0.000 0.213 250 A C 1.937 179.477 177.584 -0.074 0.000 1.185 250 A CA 0.975 52.991 52.037 -0.035 0.000 0.628 250 A CB -0.315 18.665 19.000 -0.033 0.000 0.830 250 A HN 0.388 nan 8.150 nan 0.000 0.446 251 Q N -0.662 119.075 119.800 -0.106 0.000 2.230 251 Q HA -0.040 4.300 4.340 0.000 0.000 0.202 251 Q C -0.248 175.427 176.000 -0.541 0.000 0.963 251 Q CA 0.939 56.567 55.803 -0.293 0.000 0.866 251 Q CB 0.095 28.660 28.738 -0.290 0.000 0.931 251 Q HN 0.744 nan 8.270 nan 0.000 0.452 252 H N -1.348 117.709 119.070 -0.022 0.000 2.607 252 H HA 0.170 4.726 4.556 0.000 0.000 0.248 252 H C -2.161 173.151 175.328 -0.025 0.000 1.355 252 H CA -1.781 54.255 56.048 -0.020 0.000 1.524 252 H CB 1.331 31.080 29.762 -0.022 0.000 1.563 252 H HN 0.068 nan 8.280 nan 0.000 0.509 253 P HA -0.098 nan 4.420 nan 0.000 0.220 253 P C 1.193 178.507 177.300 0.023 0.000 1.148 253 P CA 1.063 64.174 63.100 0.018 0.000 0.803 253 P CB 0.532 32.232 31.700 0.000 0.000 0.782 254 E N -0.203 120.026 120.200 0.048 0.000 2.274 254 E HA 0.055 4.405 4.350 0.000 0.000 0.194 254 E C 0.835 177.456 176.600 0.034 0.000 0.996 254 E CA -0.122 56.308 56.400 0.049 0.000 0.840 254 E CB -0.351 29.391 29.700 0.070 0.000 0.772 254 E HN 0.159 nan 8.360 nan 0.000 0.491 255 A N 1.943 124.778 122.820 0.025 0.000 2.587 255 A HA -0.073 4.247 4.320 0.000 0.000 0.235 255 A C 0.245 177.770 177.584 -0.098 0.000 1.044 255 A CA 0.499 52.516 52.037 -0.033 0.000 0.754 255 A CB 0.274 19.248 19.000 -0.042 0.000 0.968 255 A HN -0.093 nan 8.150 nan 0.000 0.509 256 K N 2.041 122.345 120.400 -0.160 0.000 2.240 256 K HA 0.373 4.693 4.320 0.000 0.000 0.271 256 K C -0.854 175.577 176.600 -0.282 0.000 1.018 256 K CA -0.563 55.553 56.287 -0.284 0.000 0.874 256 K CB 1.213 33.402 32.500 -0.519 0.000 1.098 256 K HN 0.557 nan 8.250 nan 0.000 0.458 257 L N 3.047 124.122 121.223 -0.247 0.000 2.416 257 L HA 0.168 4.508 4.340 0.000 0.000 0.272 257 L C -0.091 176.626 176.870 -0.254 0.000 1.161 257 L CA 0.143 54.840 54.840 -0.239 0.000 0.845 257 L CB 0.878 42.839 42.059 -0.164 0.000 1.119 257 L HN 0.204 nan 8.230 nan 0.000 0.464 258 V N 4.652 124.390 119.914 -0.292 0.000 2.638 258 V HA 0.446 4.566 4.120 0.000 0.000 0.306 258 V C 0.229 176.238 176.094 -0.142 0.000 1.052 258 V CA -0.431 61.743 62.300 -0.211 0.000 0.885 258 V CB 1.939 33.616 31.823 -0.244 0.000 0.999 258 V HN 0.602 nan 8.190 nan 0.000 0.424 259 V N 3.265 123.154 119.914 -0.042 0.000 3.430 259 V HA 0.269 4.389 4.120 0.000 0.000 0.211 259 V C 2.053 178.187 176.094 0.067 0.000 1.173 259 V CA 1.288 63.594 62.300 0.010 0.000 1.310 259 V CB -0.231 31.596 31.823 0.006 0.000 1.361 259 V HN 0.866 nan 8.190 nan 0.000 0.512 260 G N -0.570 108.268 108.800 0.062 0.000 2.551 260 G HA2 -0.137 3.823 3.960 0.000 0.000 0.216 260 G HA3 -0.137 3.823 3.960 0.000 0.000 0.216 260 G C 0.810 175.768 174.900 0.096 0.000 1.137 260 G CA 0.915 46.063 45.100 0.081 0.000 0.798 260 G HN 0.634 nan 8.290 nan 0.000 0.536 261 N N -0.655 118.100 118.700 0.091 0.000 2.828 261 N HA -0.235 4.505 4.740 0.000 0.000 0.248 261 N C 1.474 177.045 175.510 0.102 0.000 1.044 261 N CA 1.943 55.057 53.050 0.107 0.000 0.851 261 N CB -1.684 36.892 38.487 0.150 0.000 1.136 261 N HN 0.422 nan 8.380 nan 0.000 0.572 262 T N -4.116 110.493 114.554 0.091 0.000 3.055 262 T HA 0.033 4.383 4.350 0.000 0.000 0.265 262 T C 1.369 176.125 174.700 0.094 0.000 1.111 262 T CA 1.381 63.538 62.100 0.095 0.000 1.118 262 T CB 0.159 69.083 68.868 0.093 0.000 0.909 262 T HN 0.397 nan 8.240 nan 0.000 0.501 263 E N 0.844 121.095 120.200 0.085 0.000 2.152 263 E HA 0.183 4.533 4.350 0.000 0.000 0.195 263 E C 1.983 178.649 176.600 0.111 0.000 0.934 263 E CA 0.080 56.530 56.400 0.084 0.000 0.869 263 E CB -0.356 29.378 29.700 0.056 0.000 0.842 263 E HN 0.297 nan 8.360 nan 0.000 0.472 264 I N 1.457 122.082 120.570 0.092 0.000 2.264 264 I HA -0.126 4.044 4.170 0.000 0.000 0.248 264 I C 2.288 178.525 176.117 0.200 0.000 1.111 264 I CA 1.683 63.064 61.300 0.136 0.000 1.382 264 I CB -1.541 36.486 38.000 0.044 0.000 1.060 264 I HN 0.335 nan 8.210 nan 0.000 0.418 265 G N 1.199 110.097 108.800 0.163 0.000 2.432 265 G HA2 -0.183 3.778 3.960 0.000 0.000 0.219 265 G HA3 -0.183 3.778 3.960 0.000 0.000 0.219 265 G C 1.598 176.605 174.900 0.179 0.000 1.135 265 G CA 0.266 45.459 45.100 0.154 0.000 0.767 265 G HN 0.206 nan 8.290 nan 0.000 0.550 266 I N 1.052 121.758 120.570 0.226 0.000 2.286 266 I HA -0.045 4.125 4.170 0.000 0.000 0.245 266 I C 2.533 178.830 176.117 0.299 0.000 1.104 266 I CA 0.794 62.300 61.300 0.343 0.000 1.397 266 I CB -1.278 36.869 38.000 0.244 0.000 1.072 266 I HN 0.322 nan 8.210 nan 0.000 0.417 267 E N 0.453 120.795 120.200 0.236 0.000 2.077 267 E HA -0.208 4.142 4.350 0.000 0.000 0.193 267 E C 2.318 179.010 176.600 0.153 0.000 0.989 267 E CA 1.313 57.852 56.400 0.232 0.000 0.800 267 E CB -0.124 29.778 29.700 0.337 0.000 0.746 267 E HN 0.441 nan 8.360 nan 0.000 0.452 268 M N 0.322 120.009 119.600 0.145 0.000 2.156 268 M HA -0.122 4.358 4.480 0.000 0.000 0.264 268 M C 2.423 178.693 176.300 -0.051 0.000 1.067 268 M CA 1.235 56.550 55.300 0.024 0.000 1.131 268 M CB -0.046 32.597 32.600 0.073 0.000 1.368 268 M HN -0.073 nan 8.290 nan 0.000 0.416 269 K N 0.159 120.505 120.400 -0.090 0.000 2.067 269 K HA -0.037 4.283 4.320 0.000 0.000 0.203 269 K C 1.361 177.717 176.600 -0.407 0.000 1.048 269 K CA 1.298 57.381 56.287 -0.341 0.000 0.954 269 K CB 0.159 32.301 32.500 -0.597 0.000 0.737 269 K HN 0.181 nan 8.250 nan 0.000 0.444 270 F N 0.323 120.290 119.950 0.029 0.000 2.678 270 F HA 0.217 4.745 4.527 0.000 0.000 0.291 270 F C 1.487 177.301 175.800 0.025 0.000 1.123 270 F CA 0.150 58.166 58.000 0.026 0.000 1.395 270 F CB 0.567 39.587 39.000 0.032 0.000 1.121 270 F HN -0.174 nan 8.300 nan 0.000 0.592 271 K N -0.006 120.500 120.400 0.177 0.000 2.358 271 K HA 0.138 4.458 4.320 0.000 0.000 0.200 271 K C -0.122 176.500 176.600 0.036 0.000 1.030 271 K CA 0.018 56.372 56.287 0.112 0.000 1.097 271 K CB 0.067 32.644 32.500 0.128 0.000 0.862 271 K HN 0.041 nan 8.250 nan 0.000 0.534 272 N N 2.468 121.166 118.700 -0.003 0.000 2.721 272 N HA -0.167 4.573 4.740 0.000 0.000 0.249 272 N C -0.868 174.574 175.510 -0.113 0.000 1.072 272 N CA 0.845 53.861 53.050 -0.057 0.000 0.710 272 N CB -0.706 37.758 38.487 -0.037 0.000 0.993 272 N HN 0.333 nan 8.380 nan 0.000 0.547 273 Q N 0.550 120.249 119.800 -0.169 0.000 2.261 273 Q HA 0.412 4.752 4.340 0.000 0.000 0.252 273 Q C 0.126 175.773 176.000 -0.587 0.000 0.915 273 Q CA -0.357 55.210 55.803 -0.393 0.000 0.915 273 Q CB 1.790 30.251 28.738 -0.461 0.000 1.204 273 Q HN 0.324 nan 8.270 nan 0.000 0.421 274 L N 3.150 124.002 121.223 -0.619 0.000 2.325 274 L HA 0.467 4.807 4.340 0.000 0.000 0.281 274 L C -1.544 174.981 176.870 -0.576 0.000 1.004 274 L CA -0.206 54.343 54.840 -0.485 0.000 0.823 274 L CB 0.673 42.606 42.059 -0.210 0.000 1.236 274 L HN 0.438 nan 8.230 nan 0.000 0.415 275 F N 7.018 126.977 119.950 0.014 0.000 2.311 275 F HA 0.435 4.963 4.527 0.000 0.000 0.371 275 F C -1.305 174.499 175.800 0.006 0.000 1.083 275 F CA -1.405 56.597 58.000 0.005 0.000 1.113 275 F CB 0.963 39.961 39.000 -0.003 0.000 1.349 275 F HN 0.472 nan 8.300 nan 0.000 0.470 276 P HA -0.149 nan 4.420 nan 0.000 0.222 276 P C 0.154 177.489 177.300 0.060 0.000 1.147 276 P CA 1.231 64.374 63.100 0.071 0.000 0.790 276 P CB 0.678 32.405 31.700 0.044 0.000 0.780 277 M N -0.127 119.505 119.600 0.053 0.000 2.267 277 M HA 0.416 4.896 4.480 0.000 0.000 0.289 277 M C -1.566 174.705 176.300 -0.047 0.000 1.043 277 M CA -0.909 54.379 55.300 -0.021 0.000 0.928 277 M CB 2.170 34.701 32.600 -0.114 0.000 1.613 277 M HN -0.323 nan 8.290 nan 0.000 0.450 278 I N 5.106 125.611 120.570 -0.107 0.000 2.530 278 I HA 0.497 4.667 4.170 0.000 0.000 0.297 278 I C -0.990 174.859 176.117 -0.447 0.000 1.011 278 I CA -0.761 60.373 61.300 -0.277 0.000 1.107 278 I CB 2.314 40.122 38.000 -0.320 0.000 1.285 278 I HN 0.633 nan 8.210 nan 0.000 0.436 279 I N 5.361 125.654 120.570 -0.463 0.000 2.406 279 I HA 0.279 4.449 4.170 0.000 0.000 0.290 279 I C -0.543 175.231 176.117 -0.571 0.000 0.999 279 I CA -0.495 60.524 61.300 -0.469 0.000 1.124 279 I CB 1.763 39.604 38.000 -0.266 0.000 1.289 279 I HN 0.506 nan 8.210 nan 0.000 0.441 280 C N 9.203 128.095 119.300 -0.680 0.000 2.239 280 C HA 0.505 4.965 4.460 0.000 0.000 0.325 280 C C -1.481 173.341 174.990 -0.281 0.000 1.231 280 C CA -1.502 57.223 59.018 -0.488 0.000 1.652 280 C CB 0.276 27.765 27.740 -0.417 0.000 2.284 280 C HN 0.624 nan 8.230 nan 0.000 0.499 281 P HA 0.162 nan 4.420 nan 0.000 0.266 281 P C 0.962 178.252 177.300 -0.017 0.000 1.381 281 P CA 0.366 63.412 63.100 -0.090 0.000 0.940 281 P CB 0.150 31.807 31.700 -0.071 0.000 1.435 282 A N -0.524 122.278 122.820 -0.030 0.000 2.024 282 A HA -0.137 4.183 4.320 0.000 0.000 0.220 282 A C 1.634 179.360 177.584 0.237 0.000 1.164 282 A CA 1.026 53.107 52.037 0.074 0.000 0.643 282 A CB -1.462 17.584 19.000 0.075 0.000 0.806 282 A HN 0.190 nan 8.150 nan 0.000 0.451 283 W N -0.154 121.177 121.300 0.050 0.000 2.678 283 W HA 0.253 4.913 4.660 0.000 0.000 0.256 283 W C 0.431 176.965 176.519 0.025 0.000 1.280 283 W CA -0.759 56.612 57.345 0.043 0.000 1.345 283 W CB -0.690 28.801 29.460 0.053 0.000 1.118 283 W HN 0.102 nan 8.180 nan 0.000 0.629 284 I N 3.255 123.964 120.570 0.233 0.000 2.581 284 I HA -0.054 4.116 4.170 0.000 0.000 0.285 284 I C -1.024 175.147 176.117 0.090 0.000 1.129 284 I CA -1.226 60.155 61.300 0.134 0.000 1.397 284 I CB 0.661 38.710 38.000 0.082 0.000 1.399 284 I HN -0.346 nan 8.210 nan 0.000 0.537 285 P HA -0.193 nan 4.420 nan 0.000 0.216 285 P C 1.087 178.402 177.300 0.025 0.000 1.153 285 P CA 1.304 64.427 63.100 0.039 0.000 0.858 285 P CB 0.240 31.953 31.700 0.022 0.000 0.789 286 E N -0.842 119.370 120.200 0.020 0.000 2.153 286 E HA -0.097 4.253 4.350 0.000 0.000 0.194 286 E C 1.725 178.328 176.600 0.004 0.000 0.988 286 E CA 0.795 57.197 56.400 0.004 0.000 0.811 286 E CB -0.794 28.906 29.700 0.000 0.000 0.746 286 E HN 0.245 nan 8.360 nan 0.000 0.466 287 L N 0.648 121.883 121.223 0.019 0.000 2.599 287 L HA 0.063 4.403 4.340 0.000 0.000 0.230 287 L C 1.066 177.956 176.870 0.033 0.000 1.141 287 L CA 0.335 55.188 54.840 0.021 0.000 0.877 287 L CB 0.049 42.122 42.059 0.024 0.000 1.009 287 L HN 0.162 nan 8.230 nan 0.000 0.447 288 N N -0.225 118.496 118.700 0.036 0.000 2.171 288 N HA 0.164 4.904 4.740 0.000 0.000 0.212 288 N C 0.436 175.963 175.510 0.028 0.000 1.184 288 N CA 0.011 53.089 53.050 0.045 0.000 0.888 288 N CB 1.143 39.665 38.487 0.057 0.000 1.038 288 N HN 0.063 nan 8.380 nan 0.000 0.517 289 A N 1.232 124.053 122.820 0.001 0.000 2.440 289 A HA 0.437 4.757 4.320 0.000 0.000 0.251 289 A C 0.211 177.743 177.584 -0.085 0.000 1.089 289 A CA 0.025 52.043 52.037 -0.033 0.000 0.779 289 A CB 0.563 19.538 19.000 -0.042 0.000 1.022 289 A HN -0.045 nan 8.150 nan 0.000 0.492 290 V N 2.945 122.785 119.914 -0.122 0.000 2.409 290 V HA 0.456 4.576 4.120 0.000 0.000 0.291 290 V C 0.005 175.943 176.094 -0.260 0.000 1.020 290 V CA -0.405 61.720 62.300 -0.291 0.000 0.848 290 V CB 1.272 32.945 31.823 -0.248 0.000 0.990 290 V HN 0.983 nan 8.190 nan 0.000 0.430 291 E N 3.529 123.497 120.200 -0.385 0.000 2.241 291 E HA 0.381 4.731 4.350 0.000 0.000 0.263 291 E C -1.140 175.268 176.600 -0.320 0.000 0.882 291 E CA -0.715 55.546 56.400 -0.231 0.000 0.769 291 E CB 1.127 30.730 29.700 -0.162 0.000 1.185 291 E HN 0.778 nan 8.360 nan 0.000 0.415 292 H N 3.005 121.994 119.070 -0.135 0.000 2.761 292 H HA 0.305 4.861 4.556 0.000 0.000 0.284 292 H C 0.174 175.501 175.328 -0.002 0.000 1.105 292 H CA -0.245 55.764 56.048 -0.065 0.000 1.352 292 H CB 1.439 31.191 29.762 -0.016 0.000 1.423 292 H HN 0.586 nan 8.280 nan 0.000 0.464 293 G N 2.886 111.737 108.800 0.085 0.000 2.601 293 G HA2 0.192 4.153 3.960 0.000 0.000 0.317 293 G HA3 0.192 4.153 3.960 0.000 0.000 0.317 293 G C -1.378 173.639 174.900 0.195 0.000 1.246 293 G CA -1.287 43.865 45.100 0.087 0.000 1.012 293 G HN 0.292 nan 8.290 nan 0.000 0.494 294 P HA -0.018 nan 4.420 nan 0.000 0.219 294 P C 0.790 178.224 177.300 0.223 0.000 1.150 294 P CA 1.221 64.399 63.100 0.131 0.000 0.814 294 P CB 0.527 32.260 31.700 0.056 0.000 0.787 295 E N -0.869 119.446 120.200 0.191 0.000 2.473 295 E HA 0.338 4.688 4.350 0.000 0.000 0.204 295 E C 0.962 177.611 176.600 0.083 0.000 0.994 295 E CA 0.065 56.567 56.400 0.171 0.000 0.945 295 E CB 0.669 30.399 29.700 0.049 0.000 0.990 295 E HN 0.225 nan 8.360 nan 0.000 0.493 296 G N 0.561 109.310 108.800 -0.085 0.000 2.321 296 G HA2 0.334 4.294 3.960 0.000 0.000 0.296 296 G HA3 0.334 4.294 3.960 0.000 0.000 0.296 296 G C -1.712 172.941 174.900 -0.412 0.000 1.287 296 G CA -1.028 43.753 45.100 -0.533 0.000 0.846 296 G HN -0.008 nan 8.290 nan 0.000 0.508 297 I N 1.348 121.655 120.570 -0.438 0.000 2.354 297 I HA 0.482 4.652 4.170 0.000 0.000 0.292 297 I C 0.413 176.195 176.117 -0.559 0.000 0.989 297 I CA -0.630 60.325 61.300 -0.576 0.000 1.188 297 I CB 1.866 39.390 38.000 -0.793 0.000 1.342 297 I HN 0.374 nan 8.210 nan 0.000 0.457 298 S N 6.435 121.785 115.700 -0.583 0.000 2.480 298 S HA 0.625 5.095 4.470 0.000 0.000 0.286 298 S C -0.865 173.357 174.600 -0.631 0.000 1.180 298 S CA -0.343 57.598 58.200 -0.431 0.000 1.075 298 S CB 0.264 63.301 63.200 -0.270 0.000 0.996 298 S HN 0.319 nan 8.310 nan 0.000 0.487 299 F N 2.503 122.328 119.950 -0.208 0.000 2.482 299 F HA 0.527 5.055 4.527 0.000 0.000 0.331 299 F C 1.163 176.882 175.800 -0.134 0.000 1.115 299 F CA -0.709 57.189 58.000 -0.170 0.000 0.955 299 F CB 1.511 40.406 39.000 -0.176 0.000 1.136 299 F HN 0.723 nan 8.300 nan 0.000 0.452 300 G N 0.888 109.725 108.800 0.063 0.000 2.491 300 G HA2 0.317 4.277 3.960 0.000 0.000 0.238 300 G HA3 0.317 4.277 3.960 0.000 0.000 0.238 300 G C 0.827 175.751 174.900 0.039 0.000 1.277 300 G CA 0.029 45.146 45.100 0.028 0.000 0.851 300 G HN 0.956 nan 8.290 nan 0.000 0.573 301 A N 1.831 124.656 122.820 0.009 0.000 2.019 301 A HA 0.167 4.488 4.320 0.000 0.000 0.219 301 A C 2.535 180.124 177.584 0.009 0.000 1.164 301 A CA 2.190 54.227 52.037 -0.000 0.000 0.644 301 A CB -0.272 18.722 19.000 -0.009 0.000 0.805 301 A HN 1.309 nan 8.150 nan 0.000 0.449 302 A N -1.491 121.341 122.820 0.020 0.000 2.218 302 A HA 0.230 4.550 4.320 0.000 0.000 0.209 302 A C 0.950 178.554 177.584 0.032 0.000 1.168 302 A CA 0.097 52.149 52.037 0.026 0.000 0.804 302 A CB -0.911 18.110 19.000 0.037 0.000 0.834 302 A HN 0.463 nan 8.150 nan 0.000 0.482 303 C N 1.522 120.844 119.300 0.036 0.000 2.538 303 C HA 0.383 4.843 4.460 0.000 0.000 0.408 303 C C 1.426 176.407 174.990 -0.014 0.000 1.421 303 C CA -0.397 58.642 59.018 0.035 0.000 1.642 303 C CB -1.209 26.582 27.740 0.085 0.000 2.553 303 C HN 0.646 nan 8.230 nan 0.000 0.604 304 A N 4.207 127.021 122.820 -0.011 0.000 2.425 304 A HA 0.358 4.678 4.320 0.000 0.000 0.242 304 A C 1.127 178.652 177.584 -0.098 0.000 1.077 304 A CA -0.341 51.677 52.037 -0.031 0.000 0.781 304 A CB 0.154 19.149 19.000 -0.008 0.000 1.020 304 A HN 0.952 nan 8.150 nan 0.000 0.494 305 L N 1.770 122.922 121.223 -0.118 0.000 2.131 305 L HA -0.205 4.135 4.340 0.000 0.000 0.210 305 L C 2.811 179.558 176.870 -0.206 0.000 1.092 305 L CA 1.797 56.511 54.840 -0.211 0.000 0.759 305 L CB -0.506 41.389 42.059 -0.273 0.000 0.903 305 L HN 0.973 nan 8.230 nan 0.000 0.435 306 S N -1.575 114.047 115.700 -0.131 0.000 2.399 306 S HA -0.147 4.324 4.470 0.000 0.000 0.231 306 S C 2.073 176.618 174.600 -0.092 0.000 1.022 306 S CA 1.311 59.448 58.200 -0.104 0.000 0.983 306 S CB -0.299 62.866 63.200 -0.058 0.000 0.803 306 S HN 0.312 nan 8.310 nan 0.000 0.480 307 S N 1.392 117.046 115.700 -0.077 0.000 2.371 307 S HA 0.019 4.489 4.470 0.000 0.000 0.224 307 S C 1.982 176.543 174.600 -0.066 0.000 1.029 307 S CA 1.106 59.287 58.200 -0.032 0.000 0.978 307 S CB -0.540 62.669 63.200 0.015 0.000 0.833 307 S HN 0.439 nan 8.310 nan 0.000 0.466 308 V N 1.840 121.597 119.914 -0.262 0.000 2.287 308 V HA -0.212 3.908 4.120 0.000 0.000 0.248 308 V C 2.448 178.349 176.094 -0.322 0.000 1.053 308 V CA 2.063 64.007 62.300 -0.592 0.000 1.027 308 V CB -0.631 30.710 31.823 -0.804 0.000 0.646 308 V HN 0.519 nan 8.190 nan 0.000 0.447 309 E N 0.250 120.307 120.200 -0.238 0.000 2.051 309 E HA -0.277 4.073 4.350 0.000 0.000 0.192 309 E C 2.367 178.908 176.600 -0.099 0.000 0.991 309 E CA 1.592 57.889 56.400 -0.172 0.000 0.799 309 E CB -0.137 29.462 29.700 -0.169 0.000 0.748 309 E HN 0.525 nan 8.360 nan 0.000 0.449 310 K N -0.390 119.970 120.400 -0.067 0.000 2.026 310 K HA -0.132 4.188 4.320 0.000 0.000 0.208 310 K C 2.081 178.687 176.600 0.010 0.000 1.048 310 K CA 1.833 58.106 56.287 -0.024 0.000 0.929 310 K CB -0.108 32.386 32.500 -0.010 0.000 0.713 310 K HN 0.129 nan 8.250 nan 0.000 0.439 311 T N 1.788 116.372 114.554 0.050 0.000 2.746 311 T HA -0.115 4.235 4.350 0.000 0.000 0.267 311 T C 1.686 176.412 174.700 0.044 0.000 1.039 311 T CA 0.875 63.039 62.100 0.108 0.000 1.142 311 T CB -0.066 68.957 68.868 0.259 0.000 0.866 311 T HN 0.049 nan 8.240 nan 0.000 0.444 312 L N 0.671 121.877 121.223 -0.027 0.000 2.093 312 L HA 0.130 4.470 4.340 0.000 0.000 0.208 312 L C 2.286 179.139 176.870 -0.028 0.000 1.085 312 L CA 1.244 55.999 54.840 -0.140 0.000 0.755 312 L CB -1.118 40.819 42.059 -0.203 0.000 0.904 312 L HN 0.266 nan 8.230 nan 0.000 0.435 313 L N -0.924 120.291 121.223 -0.014 0.000 2.042 313 L HA -0.251 4.089 4.340 0.000 0.000 0.210 313 L C 2.446 179.336 176.870 0.034 0.000 1.076 313 L CA 1.284 56.131 54.840 0.011 0.000 0.749 313 L CB -0.442 41.611 42.059 -0.010 0.000 0.893 313 L HN 0.330 nan 8.230 nan 0.000 0.432 314 E N -0.104 120.116 120.200 0.034 0.000 2.077 314 E HA -0.227 4.124 4.350 0.000 0.000 0.193 314 E C 2.315 178.958 176.600 0.073 0.000 0.989 314 E CA 1.137 57.563 56.400 0.044 0.000 0.800 314 E CB -0.203 29.521 29.700 0.040 0.000 0.746 314 E HN 0.514 nan 8.360 nan 0.000 0.452 315 A N 0.925 123.807 122.820 0.104 0.000 1.883 315 A HA -0.167 4.153 4.320 0.000 0.000 0.217 315 A C 2.511 180.226 177.584 0.219 0.000 1.186 315 A CA 1.319 53.471 52.037 0.192 0.000 0.624 315 A CB -0.759 18.373 19.000 0.220 0.000 0.822 315 A HN 0.131 nan 8.150 nan 0.000 0.444 316 V N -0.212 119.822 119.914 0.199 0.000 2.407 316 V HA -0.250 3.870 4.120 0.000 0.000 0.248 316 V C 2.976 179.132 176.094 0.104 0.000 1.055 316 V CA 1.934 64.337 62.300 0.171 0.000 1.049 316 V CB -1.109 30.798 31.823 0.141 0.000 0.662 316 V HN 0.623 nan 8.190 nan 0.000 0.455 317 A N -0.648 122.218 122.820 0.078 0.000 2.014 317 A HA -0.144 4.176 4.320 0.000 0.000 0.218 317 A C 2.215 179.826 177.584 0.043 0.000 1.163 317 A CA 1.678 53.745 52.037 0.050 0.000 0.652 317 A CB -0.229 18.792 19.000 0.035 0.000 0.808 317 A HN 0.514 nan 8.150 nan 0.000 0.449 318 K N -1.075 119.358 120.400 0.054 0.000 2.276 318 K HA 0.360 4.680 4.320 0.000 0.000 0.198 318 K C 0.204 176.824 176.600 0.034 0.000 1.052 318 K CA 0.156 56.464 56.287 0.036 0.000 0.984 318 K CB 0.074 32.590 32.500 0.027 0.000 0.836 318 K HN 0.377 nan 8.250 nan 0.000 0.490 319 L N 1.977 123.238 121.223 0.062 0.000 2.379 319 L HA 0.338 4.678 4.340 0.000 0.000 0.269 319 L C -2.175 174.710 176.870 0.026 0.000 1.084 319 L CA -2.450 52.414 54.840 0.040 0.000 0.802 319 L CB 0.587 42.696 42.059 0.083 0.000 1.175 319 L HN -0.103 nan 8.230 nan 0.000 0.448 320 P HA 0.028 nan 4.420 nan 0.000 0.267 320 P C 0.537 177.839 177.300 0.004 0.000 1.200 320 P CA -0.048 63.048 63.100 -0.006 0.000 0.772 320 P CB 0.491 32.173 31.700 -0.029 0.000 0.855 321 T N 0.673 115.237 114.554 0.018 0.000 2.699 321 T HA -0.226 4.124 4.350 0.000 0.000 0.268 321 T C 1.610 176.319 174.700 0.015 0.000 1.036 321 T CA 1.543 63.661 62.100 0.031 0.000 1.147 321 T CB -0.418 68.478 68.868 0.047 0.000 0.862 321 T HN 0.436 nan 8.240 nan 0.000 0.446 322 Q N 0.865 120.664 119.800 -0.002 0.000 2.364 322 Q HA 0.018 4.358 4.340 0.000 0.000 0.209 322 Q C 1.771 177.716 176.000 -0.092 0.000 0.977 322 Q CA 1.347 57.126 55.803 -0.039 0.000 0.885 322 Q CB -0.126 28.585 28.738 -0.045 0.000 0.941 322 Q HN 0.447 nan 8.270 nan 0.000 0.464 323 K N -1.567 118.781 120.400 -0.086 0.000 2.361 323 K HA 0.088 4.409 4.320 0.000 0.000 0.194 323 K C 0.824 177.308 176.600 -0.192 0.000 1.032 323 K CA 1.020 57.236 56.287 -0.119 0.000 1.048 323 K CB 0.740 33.159 32.500 -0.134 0.000 0.842 323 K HN 0.231 nan 8.250 nan 0.000 0.526 324 T N -1.945 112.517 114.554 -0.152 0.000 3.215 324 T HA 0.197 4.547 4.350 0.000 0.000 0.271 324 T C 0.958 175.567 174.700 -0.150 0.000 1.012 324 T CA -0.378 61.600 62.100 -0.204 0.000 0.899 324 T CB 0.379 69.294 68.868 0.079 0.000 1.089 324 T HN -0.093 nan 8.240 nan 0.000 0.552 325 E N 1.459 121.573 120.200 -0.144 0.000 2.058 325 E HA -0.083 4.267 4.350 0.000 0.000 0.194 325 E C 2.170 178.704 176.600 -0.109 0.000 0.997 325 E CA 1.066 57.451 56.400 -0.024 0.000 0.801 325 E CB -0.287 29.445 29.700 0.054 0.000 0.746 325 E HN 0.453 nan 8.360 nan 0.000 0.450 326 V N 1.213 120.901 119.914 -0.378 0.000 2.379 326 V HA -0.204 3.916 4.120 0.000 0.000 0.245 326 V C 2.213 178.172 176.094 -0.225 0.000 1.044 326 V CA 1.346 63.248 62.300 -0.663 0.000 1.036 326 V CB -0.632 30.798 31.823 -0.655 0.000 0.664 326 V HN 0.074 nan 8.190 nan 0.000 0.453 327 F N 0.873 120.724 119.950 -0.166 0.000 2.120 327 F HA -0.177 4.350 4.527 0.000 0.000 0.300 327 F C 2.580 178.341 175.800 -0.065 0.000 1.095 327 F CA 1.688 59.637 58.000 -0.085 0.000 1.249 327 F CB -1.172 37.817 39.000 -0.018 0.000 0.995 327 F HN 0.072 nan 8.300 nan 0.000 0.480 328 R N 0.216 120.806 120.500 0.149 0.000 2.096 328 R HA -0.065 4.275 4.340 0.000 0.000 0.235 328 R C 2.559 178.892 176.300 0.056 0.000 1.127 328 R CA 1.327 57.481 56.100 0.091 0.000 0.968 328 R CB -1.012 29.338 30.300 0.084 0.000 0.861 328 R HN 0.330 nan 8.270 nan 0.000 0.440 329 G N -0.622 108.221 108.800 0.071 0.000 2.421 329 G HA2 -0.207 3.753 3.960 0.000 0.000 0.216 329 G HA3 -0.207 3.753 3.960 0.000 0.000 0.216 329 G C 1.389 176.296 174.900 0.011 0.000 1.171 329 G CA 0.934 46.101 45.100 0.110 0.000 0.775 329 G HN 0.203 nan 8.290 nan 0.000 0.543 330 V N 1.232 121.128 119.914 -0.031 0.000 2.252 330 V HA -0.210 3.910 4.120 0.000 0.000 0.249 330 V C 2.942 178.982 176.094 -0.089 0.000 1.056 330 V CA 1.776 64.025 62.300 -0.085 0.000 1.022 330 V CB -0.633 31.165 31.823 -0.043 0.000 0.641 330 V HN 0.348 nan 8.190 nan 0.000 0.445 331 L N -0.459 120.733 121.223 -0.051 0.000 2.079 331 L HA -0.171 4.170 4.340 0.000 0.000 0.210 331 L C 2.769 179.607 176.870 -0.054 0.000 1.081 331 L CA 1.368 56.170 54.840 -0.064 0.000 0.752 331 L CB -0.657 41.386 42.059 -0.028 0.000 0.896 331 L HN 0.343 nan 8.230 nan 0.000 0.433 332 E N -0.128 120.053 120.200 -0.032 0.000 2.077 332 E HA -0.196 4.154 4.350 0.000 0.000 0.193 332 E C 2.277 178.878 176.600 0.002 0.000 0.989 332 E CA 0.958 57.347 56.400 -0.019 0.000 0.800 332 E CB -0.137 29.532 29.700 -0.051 0.000 0.746 332 E HN 0.485 nan 8.360 nan 0.000 0.452 333 Q N 0.063 119.850 119.800 -0.022 0.000 2.167 333 Q HA -0.027 4.313 4.340 0.000 0.000 0.202 333 Q C 2.355 178.416 176.000 0.101 0.000 0.970 333 Q CA 0.623 56.445 55.803 0.033 0.000 0.855 333 Q CB -0.133 28.593 28.738 -0.020 0.000 0.911 333 Q HN 0.338 nan 8.270 nan 0.000 0.438 334 L N 0.060 121.250 121.223 -0.055 0.000 2.492 334 L HA -0.010 4.330 4.340 0.000 0.000 0.223 334 L C 2.517 179.355 176.870 -0.054 0.000 1.132 334 L CA 0.170 54.902 54.840 -0.180 0.000 0.850 334 L CB -0.222 41.646 42.059 -0.318 0.000 0.966 334 L HN 0.154 nan 8.230 nan 0.000 0.454 335 R N 0.634 121.120 120.500 -0.023 0.000 2.109 335 R HA -0.183 4.157 4.340 0.000 0.000 0.227 335 R C 0.119 176.281 176.300 -0.230 0.000 1.132 335 R CA 1.816 57.829 56.100 -0.144 0.000 0.907 335 R CB -0.147 30.098 30.300 -0.091 0.000 0.825 335 R HN 0.246 nan 8.270 nan 0.000 0.432 336 W N 0.374 121.739 121.300 0.107 0.000 1.818 336 W HA 0.274 4.934 4.660 0.000 0.000 0.334 336 W C -1.056 175.554 176.519 0.152 0.000 0.753 336 W CA -0.669 56.741 57.345 0.109 0.000 1.826 336 W CB 0.197 29.703 29.460 0.076 0.000 2.001 336 W HN 0.072 nan 8.180 nan 0.000 0.324 337 F N 2.124 122.147 119.950 0.120 0.000 2.513 337 F HA 0.675 5.202 4.527 0.000 0.000 0.358 337 F C 0.763 176.594 175.800 0.052 0.000 1.118 337 F CA -0.609 57.434 58.000 0.072 0.000 1.037 337 F CB 0.210 39.219 39.000 0.016 0.000 1.276 337 F HN 0.297 nan 8.300 nan 0.000 0.446 338 A N 3.191 126.090 122.820 0.132 0.000 5.938 338 A HA 0.075 4.395 4.320 0.000 0.000 0.284 338 A C 0.535 178.217 177.584 0.164 0.000 1.994 338 A CA 0.701 52.820 52.037 0.137 0.000 0.717 338 A CB -1.839 17.266 19.000 0.174 0.000 1.191 338 A HN 1.621 nan 8.150 nan 0.000 0.377 339 G N -3.157 105.721 108.800 0.130 0.000 3.013 339 G HA2 0.552 4.512 3.960 0.000 0.000 0.278 339 G HA3 0.552 4.512 3.960 0.000 0.000 0.278 339 G C 0.387 175.328 174.900 0.069 0.000 1.353 339 G CA 0.316 45.469 45.100 0.090 0.000 1.043 339 G HN 0.721 nan 8.290 nan 0.000 0.523 340 K N -0.475 119.946 120.400 0.036 0.000 2.147 340 K HA -0.105 4.215 4.320 0.000 0.000 0.205 340 K C 2.509 179.128 176.600 0.032 0.000 1.049 340 K CA 1.236 57.534 56.287 0.019 0.000 0.936 340 K CB -0.216 32.287 32.500 0.005 0.000 0.722 340 K HN 0.470 nan 8.250 nan 0.000 0.446 341 Q N 0.425 120.251 119.800 0.042 0.000 2.050 341 Q HA -0.096 4.244 4.340 0.000 0.000 0.202 341 Q C 2.245 178.280 176.000 0.058 0.000 0.980 341 Q CA 1.244 57.074 55.803 0.046 0.000 0.840 341 Q CB -0.435 28.332 28.738 0.048 0.000 0.898 341 Q HN 0.019 nan 8.270 nan 0.000 0.424 342 V N 0.818 120.777 119.914 0.076 0.000 2.323 342 V HA -0.214 3.906 4.120 0.000 0.000 0.244 342 V C 1.895 178.047 176.094 0.097 0.000 1.041 342 V CA 1.707 64.066 62.300 0.099 0.000 1.025 342 V CB -0.390 31.511 31.823 0.129 0.000 0.656 342 V HN 0.309 nan 8.190 nan 0.000 0.451 343 K N 0.022 120.472 120.400 0.083 0.000 2.283 343 K HA -0.067 4.253 4.320 0.000 0.000 0.202 343 K C 2.220 178.820 176.600 -0.001 0.000 1.048 343 K CA 1.285 57.587 56.287 0.024 0.000 0.948 343 K CB -0.172 32.310 32.500 -0.029 0.000 0.742 343 K HN 0.348 nan 8.250 nan 0.000 0.458 344 S N 0.550 116.260 115.700 0.017 0.000 2.489 344 S HA -0.060 4.410 4.470 0.000 0.000 0.228 344 S C 1.818 176.435 174.600 0.029 0.000 0.995 344 S CA 1.070 59.280 58.200 0.015 0.000 0.934 344 S CB 0.210 63.421 63.200 0.020 0.000 0.771 344 S HN 0.320 nan 8.310 nan 0.000 0.522 345 V N -2.392 117.547 119.914 0.042 0.000 3.539 345 V HA 0.595 4.715 4.120 0.000 0.000 0.262 345 V C 0.598 176.725 176.094 0.056 0.000 1.381 345 V CA 0.028 62.360 62.300 0.054 0.000 1.060 345 V CB -0.467 31.395 31.823 0.064 0.000 0.842 345 V HN 0.240 nan 8.190 nan 0.000 0.445 346 A N 2.663 125.518 122.820 0.059 0.000 2.451 346 A HA 0.604 4.924 4.320 0.000 0.000 0.266 346 A C 0.751 178.358 177.584 0.038 0.000 1.119 346 A CA 0.707 52.786 52.037 0.070 0.000 0.786 346 A CB -0.328 18.741 19.000 0.115 0.000 1.061 346 A HN 1.056 nan 8.150 nan 0.000 0.503 347 S N 2.552 118.275 115.700 0.039 0.000 2.617 347 S HA 0.324 4.795 4.470 0.000 0.000 0.269 347 S C 0.950 175.560 174.600 0.016 0.000 1.292 347 S CA -0.327 57.884 58.200 0.018 0.000 1.010 347 S CB 0.825 64.038 63.200 0.022 0.000 0.944 347 S HN 0.968 nan 8.310 nan 0.000 0.536 348 L N 2.747 123.962 121.223 -0.014 0.000 2.027 348 L HA 0.205 4.545 4.340 0.000 0.000 0.206 348 L C 2.375 179.271 176.870 0.043 0.000 1.074 348 L CA 2.445 57.280 54.840 -0.008 0.000 0.745 348 L CB -1.542 40.461 42.059 -0.093 0.000 0.898 348 L HN 0.974 nan 8.230 nan 0.000 0.433 349 G N -0.971 107.841 108.800 0.021 0.000 2.440 349 G HA2 -0.236 3.724 3.960 0.000 0.000 0.218 349 G HA3 -0.236 3.724 3.960 0.000 0.000 0.218 349 G C 1.531 176.469 174.900 0.064 0.000 1.154 349 G CA 0.636 45.758 45.100 0.036 0.000 0.767 349 G HN 0.611 nan 8.290 nan 0.000 0.552 350 G N 0.809 109.639 108.800 0.051 0.000 2.440 350 G HA2 -0.328 3.632 3.960 0.000 0.000 0.218 350 G HA3 -0.328 3.632 3.960 0.000 0.000 0.218 350 G C 1.647 176.599 174.900 0.088 0.000 1.154 350 G CA 1.275 46.407 45.100 0.053 0.000 0.767 350 G HN 0.566 nan 8.290 nan 0.000 0.552 351 N N 0.085 118.856 118.700 0.118 0.000 2.084 351 N HA -0.048 4.692 4.740 0.000 0.000 0.190 351 N C 2.229 177.850 175.510 0.185 0.000 1.030 351 N CA 1.193 54.335 53.050 0.154 0.000 0.849 351 N CB -0.189 38.413 38.487 0.192 0.000 1.012 351 N HN 0.410 nan 8.380 nan 0.000 0.423 352 I N 0.351 121.060 120.570 0.232 0.000 2.142 352 I HA -0.231 3.939 4.170 0.000 0.000 0.240 352 I C 1.630 177.957 176.117 0.349 0.000 1.078 352 I CA 0.754 62.258 61.300 0.338 0.000 1.343 352 I CB -0.258 37.926 38.000 0.307 0.000 1.046 352 I HN 0.240 nan 8.210 nan 0.000 0.405 353 I N 0.389 121.094 120.570 0.225 0.000 2.546 353 I HA -0.174 3.996 4.170 0.000 0.000 0.255 353 I C 2.565 178.742 176.117 0.100 0.000 1.163 353 I CA 1.388 62.786 61.300 0.163 0.000 1.457 353 I CB -1.702 36.347 38.000 0.082 0.000 1.092 353 I HN 0.240 nan 8.210 nan 0.000 0.434 354 T N 1.454 116.056 114.554 0.080 0.000 2.699 354 T HA -0.132 4.218 4.350 0.000 0.000 0.268 354 T C 1.343 176.050 174.700 0.011 0.000 1.036 354 T CA 1.557 63.675 62.100 0.029 0.000 1.147 354 T CB -0.342 68.547 68.868 0.035 0.000 0.862 354 T HN 0.564 nan 8.240 nan 0.000 0.446 355 A N 1.385 124.245 122.820 0.066 0.000 2.791 355 A HA -0.146 4.174 4.320 0.000 0.000 0.292 355 A C 0.919 178.429 177.584 -0.125 0.000 1.487 355 A CA 0.724 52.761 52.037 0.000 0.000 0.760 355 A CB -2.236 16.846 19.000 0.137 0.000 1.031 355 A HN 0.596 nan 8.150 nan 0.000 0.503 356 S N -0.294 115.354 115.700 -0.086 0.000 2.549 356 S HA 0.414 4.884 4.470 0.000 0.000 0.286 356 S C -0.453 174.101 174.600 -0.077 0.000 1.314 356 S CA -0.492 57.665 58.200 -0.070 0.000 1.062 356 S CB 0.578 63.763 63.200 -0.025 0.000 0.865 356 S HN 0.311 nan 8.310 nan 0.000 0.498 357 P HA -0.076 nan 4.420 nan 0.000 0.220 357 P C 0.767 178.065 177.300 -0.005 0.000 1.144 357 P CA 1.145 64.249 63.100 0.007 0.000 0.800 357 P CB -0.197 31.564 31.700 0.102 0.000 0.772 358 I N -5.802 114.769 120.570 0.001 0.000 3.927 358 I HA 0.288 4.458 4.170 0.000 0.000 0.332 358 I C 0.433 176.540 176.117 -0.016 0.000 1.485 358 I CA -0.529 60.773 61.300 0.004 0.000 1.131 358 I CB -0.074 37.934 38.000 0.015 0.000 1.092 358 I HN -0.264 nan 8.210 nan 0.000 0.410 359 S N 1.777 117.458 115.700 -0.032 0.000 2.563 359 S HA -0.051 4.420 4.470 0.000 0.000 0.294 359 S C 0.949 175.544 174.600 -0.008 0.000 1.279 359 S CA 0.190 58.381 58.200 -0.015 0.000 1.069 359 S CB 0.233 63.419 63.200 -0.023 0.000 0.828 359 S HN 0.425 nan 8.310 nan 0.000 0.497 360 D N 4.010 124.430 120.400 0.034 0.000 2.323 360 D HA 0.040 4.680 4.640 0.000 0.000 0.209 360 D C 1.589 177.860 176.300 -0.048 0.000 0.973 360 D CA 0.714 54.734 54.000 0.034 0.000 0.874 360 D CB 0.183 41.059 40.800 0.127 0.000 0.930 360 D HN 0.547 nan 8.370 nan 0.000 0.521 361 L N 0.403 121.572 121.223 -0.090 0.000 2.221 361 L HA 0.022 4.362 4.340 0.000 0.000 0.202 361 L C 2.023 178.588 176.870 -0.508 0.000 1.074 361 L CA 0.326 54.912 54.840 -0.423 0.000 0.795 361 L CB -0.329 41.504 42.059 -0.378 0.000 0.960 361 L HN -0.154 nan 8.230 nan 0.000 0.458 362 N N 0.565 119.193 118.700 -0.121 0.000 2.149 362 N HA -0.132 4.608 4.740 0.000 0.000 0.188 362 N C -0.835 174.717 175.510 0.071 0.000 1.019 362 N CA 1.429 54.532 53.050 0.088 0.000 0.857 362 N CB -1.302 37.223 38.487 0.063 0.000 0.997 362 N HN 0.245 nan 8.380 nan 0.000 0.426 363 P HA -0.038 nan 4.420 nan 0.000 0.218 363 P C 1.704 179.020 177.300 0.027 0.000 1.149 363 P CA 0.610 63.712 63.100 0.005 0.000 0.817 363 P CB 0.162 31.832 31.700 -0.050 0.000 0.785 364 V N -1.374 118.512 119.914 -0.046 0.000 2.379 364 V HA -0.177 3.943 4.120 0.000 0.000 0.245 364 V C 2.140 178.327 176.094 0.154 0.000 1.044 364 V CA 1.583 63.934 62.300 0.085 0.000 1.036 364 V CB -1.249 30.509 31.823 -0.109 0.000 0.664 364 V HN 0.052 nan 8.190 nan 0.000 0.453 365 F N -0.938 119.068 119.950 0.093 0.000 2.171 365 F HA -0.234 4.293 4.527 0.000 0.000 0.300 365 F C 2.494 178.339 175.800 0.076 0.000 1.090 365 F CA 1.677 59.707 58.000 0.049 0.000 1.293 365 F CB -0.236 38.789 39.000 0.042 0.000 1.013 365 F HN 0.116 nan 8.300 nan 0.000 0.486 366 M N 0.428 120.215 119.600 0.312 0.000 2.099 366 M HA -0.150 4.330 4.480 0.000 0.000 0.262 366 M C 2.413 178.835 176.300 0.203 0.000 1.067 366 M CA 1.849 57.300 55.300 0.251 0.000 1.124 366 M CB -0.221 32.554 32.600 0.292 0.000 1.353 366 M HN 0.131 nan 8.290 nan 0.000 0.410 367 A N -0.246 122.699 122.820 0.208 0.000 2.019 367 A HA -0.138 4.182 4.320 0.000 0.000 0.219 367 A C 2.081 179.838 177.584 0.289 0.000 1.164 367 A CA 1.982 54.143 52.037 0.206 0.000 0.644 367 A CB -0.789 18.290 19.000 0.131 0.000 0.805 367 A HN 0.710 nan 8.150 nan 0.000 0.449 368 S N -2.169 113.698 115.700 0.279 0.000 2.535 368 S HA 0.386 4.857 4.470 0.000 0.000 0.214 368 S C 1.331 175.971 174.600 0.066 0.000 0.980 368 S CA 0.955 59.238 58.200 0.138 0.000 0.907 368 S CB -0.294 62.857 63.200 -0.082 0.000 0.790 368 S HN 1.874 nan 8.310 nan 0.000 0.510 369 G N 1.559 110.408 108.800 0.083 0.000 2.249 369 G HA2 -0.258 3.703 3.960 0.000 0.000 0.273 369 G HA3 -0.258 3.703 3.960 0.000 0.000 0.273 369 G C 0.111 174.997 174.900 -0.024 0.000 1.036 369 G CA 0.306 45.423 45.100 0.029 0.000 0.824 369 G HN 0.580 nan 8.290 nan 0.000 0.504 370 T N 0.863 115.408 114.554 -0.015 0.000 2.891 370 T HA 0.197 4.547 4.350 0.000 0.000 0.296 370 T C 0.901 175.496 174.700 -0.176 0.000 1.025 370 T CA 0.663 62.702 62.100 -0.102 0.000 1.149 370 T CB 0.461 69.250 68.868 -0.131 0.000 1.007 370 T HN 0.406 nan 8.240 nan 0.000 0.528 371 K N 3.626 123.917 120.400 -0.182 0.000 2.227 371 K HA 0.390 4.710 4.320 0.000 0.000 0.280 371 K C -0.390 176.075 176.600 -0.225 0.000 1.041 371 K CA -0.434 55.743 56.287 -0.182 0.000 0.905 371 K CB 0.926 33.347 32.500 -0.133 0.000 1.068 371 K HN 0.463 nan 8.250 nan 0.000 0.470 372 L N 2.698 123.770 121.223 -0.252 0.000 2.287 372 L HA 0.303 4.643 4.340 0.000 0.000 0.287 372 L C -0.053 176.717 176.870 -0.166 0.000 1.022 372 L CA -0.717 53.971 54.840 -0.253 0.000 0.814 372 L CB 1.634 43.460 42.059 -0.388 0.000 1.217 372 L HN 0.530 nan 8.230 nan 0.000 0.420 373 T N 4.666 119.144 114.554 -0.126 0.000 2.744 373 T HA 0.604 4.954 4.350 0.000 0.000 0.291 373 T C -0.075 174.588 174.700 -0.062 0.000 0.957 373 T CA -0.105 61.944 62.100 -0.085 0.000 1.002 373 T CB 0.646 69.469 68.868 -0.076 0.000 0.919 373 T HN 0.269 nan 8.240 nan 0.000 0.468 374 I N 3.316 123.860 120.570 -0.043 0.000 2.465 374 I HA 0.598 4.768 4.170 0.000 0.000 0.291 374 I C -0.578 175.528 176.117 -0.018 0.000 1.014 374 I CA -0.958 60.331 61.300 -0.019 0.000 1.093 374 I CB 2.010 40.015 38.000 0.007 0.000 1.267 374 I HN 0.270 nan 8.210 nan 0.000 0.431 375 V N 4.263 124.168 119.914 -0.016 0.000 2.925 375 V HA 0.670 4.790 4.120 0.000 0.000 0.311 375 V C -0.258 175.827 176.094 -0.015 0.000 1.104 375 V CA -0.435 61.855 62.300 -0.017 0.000 0.954 375 V CB 2.284 34.096 31.823 -0.019 0.000 1.022 375 V HN 0.888 nan 8.190 nan 0.000 0.427 376 S N 3.269 118.960 115.700 -0.015 0.000 2.740 376 S HA 0.640 5.110 4.470 0.000 0.000 0.300 376 S C -0.342 174.249 174.600 -0.015 0.000 1.147 376 S CA -0.945 57.245 58.200 -0.016 0.000 0.871 376 S CB 1.637 64.828 63.200 -0.016 0.000 1.173 376 S HN 0.711 nan 8.310 nan 0.000 0.510 377 R N 0.245 120.735 120.500 -0.015 0.000 2.483 377 R HA 0.374 4.714 4.340 0.000 0.000 0.329 377 R C 1.428 177.719 176.300 -0.014 0.000 0.961 377 R CA 1.580 57.671 56.100 -0.014 0.000 1.041 377 R CB -0.967 29.323 30.300 -0.016 0.000 0.930 377 R HN 1.276 nan 8.270 nan 0.000 0.413 378 G N 2.438 111.230 108.800 -0.013 0.000 2.729 378 G HA2 -0.350 3.610 3.960 0.000 0.000 0.216 378 G HA3 -0.350 3.610 3.960 0.000 0.000 0.216 378 G C 0.173 175.065 174.900 -0.013 0.000 1.252 378 G CA 0.218 45.311 45.100 -0.013 0.000 0.751 378 G HN 0.780 nan 8.290 nan 0.000 0.527 379 T N -1.121 113.424 114.554 -0.014 0.000 2.909 379 T HA 0.673 5.023 4.350 0.000 0.000 0.289 379 T C -0.133 174.558 174.700 -0.016 0.000 1.005 379 T CA 0.418 62.509 62.100 -0.014 0.000 1.084 379 T CB 2.259 71.119 68.868 -0.014 0.000 0.975 379 T HN 0.904 nan 8.240 nan 0.000 0.509 380 R N 1.480 121.970 120.500 -0.017 0.000 2.548 380 R HA 0.527 4.868 4.340 0.000 0.000 0.280 380 R C -1.201 175.086 176.300 -0.022 0.000 1.061 380 R CA -0.849 55.239 56.100 -0.020 0.000 0.915 380 R CB 1.346 31.633 30.300 -0.021 0.000 1.210 380 R HN 1.040 nan 8.270 nan 0.000 0.442 381 R N 1.272 121.757 120.500 -0.026 0.000 2.643 381 R HA 0.482 4.822 4.340 0.000 0.000 0.269 381 R C -1.682 174.593 176.300 -0.041 0.000 1.037 381 R CA -0.925 55.157 56.100 -0.029 0.000 0.894 381 R CB 2.218 32.505 30.300 -0.022 0.000 1.238 381 R HN 0.394 nan 8.270 nan 0.000 0.459 382 T N 2.057 116.582 114.554 -0.048 0.000 2.809 382 T HA 0.457 4.807 4.350 0.000 0.000 0.284 382 T C -0.530 174.126 174.700 -0.073 0.000 0.992 382 T CA -0.663 61.396 62.100 -0.068 0.000 0.957 382 T CB 1.453 70.281 68.868 -0.068 0.000 0.942 382 T HN 0.525 nan 8.240 nan 0.000 0.439 383 V N 1.766 121.618 119.914 -0.103 0.000 2.656 383 V HA 0.786 4.906 4.120 0.000 0.000 0.307 383 V C -2.866 173.135 176.094 -0.155 0.000 1.051 383 V CA -3.147 59.088 62.300 -0.108 0.000 0.893 383 V CB 1.778 33.547 31.823 -0.091 0.000 0.999 383 V HN 0.543 nan 8.190 nan 0.000 0.426 384 P HA 0.177 nan 4.420 nan 0.000 0.271 384 P C -0.221 176.986 177.300 -0.154 0.000 1.216 384 P CA -0.247 62.782 63.100 -0.120 0.000 0.771 384 P CB 0.815 32.479 31.700 -0.060 0.000 0.864 385 M N 3.931 123.413 119.600 -0.197 0.000 2.246 385 M HA 0.048 4.528 4.480 0.000 0.000 0.350 385 M C 0.009 176.297 176.300 -0.020 0.000 1.406 385 M CA 0.858 56.029 55.300 -0.214 0.000 1.089 385 M CB -0.046 32.441 32.600 -0.188 0.000 1.782 385 M HN 0.432 nan 8.290 nan 0.000 0.457 386 D N 3.105 123.515 120.400 0.016 0.000 2.837 386 D HA 0.143 4.783 4.640 0.000 0.000 0.294 386 D C 0.861 177.262 176.300 0.169 0.000 1.158 386 D CA -0.246 53.825 54.000 0.118 0.000 1.073 386 D CB -0.064 40.792 40.800 0.092 0.000 1.419 386 D HN 0.729 nan 8.370 nan 0.000 0.584 387 H N -1.129 118.038 119.070 0.162 0.000 2.422 387 H HA -0.108 4.448 4.556 0.000 0.000 0.298 387 H C 1.327 176.766 175.328 0.184 0.000 1.098 387 H CA 2.208 58.373 56.048 0.195 0.000 1.315 387 H CB -1.170 28.680 29.762 0.147 0.000 1.382 387 H HN 0.507 nan 8.280 nan 0.000 0.523 388 T N -2.394 111.925 114.554 -0.391 0.000 3.035 388 T HA -0.111 4.239 4.350 0.000 0.000 0.268 388 T C 1.759 176.407 174.700 -0.088 0.000 1.109 388 T CA 0.308 62.264 62.100 -0.240 0.000 1.119 388 T CB -0.873 67.811 68.868 -0.307 0.000 0.900 388 T HN 0.234 nan 8.240 nan 0.000 0.503 389 F N 1.677 121.470 119.950 -0.262 0.000 2.365 389 F HA 0.309 4.836 4.527 0.000 0.000 0.300 389 F C -0.033 175.412 175.800 -0.592 0.000 1.090 389 F CA -0.589 57.131 58.000 -0.466 0.000 1.408 389 F CB -0.138 38.471 39.000 -0.651 0.000 1.060 389 F HN 0.159 nan 8.300 nan 0.000 0.534 390 F N 1.808 121.751 119.950 -0.011 0.000 2.363 390 F HA 0.324 4.851 4.527 0.000 0.000 0.366 390 F C -1.549 174.237 175.800 -0.024 0.000 1.083 390 F CA -2.029 55.935 58.000 -0.060 0.000 1.176 390 F CB 0.381 39.411 39.000 0.051 0.000 1.432 390 F HN -0.201 nan 8.300 nan 0.000 0.482 391 P HA -0.053 nan 4.420 nan 0.000 0.217 391 P C 0.146 177.500 177.300 0.089 0.000 1.151 391 P CA 1.007 64.137 63.100 0.050 0.000 0.828 391 P CB 0.483 32.176 31.700 -0.011 0.000 0.788 392 S N -3.021 112.737 115.700 0.096 0.000 2.688 392 S HA 0.304 4.774 4.470 0.000 0.000 0.275 392 S C -1.039 173.649 174.600 0.146 0.000 1.175 392 S CA -0.974 57.298 58.200 0.120 0.000 0.818 392 S CB 0.244 63.503 63.200 0.098 0.000 1.157 392 S HN -0.015 nan 8.310 nan 0.000 0.482 393 Y N 2.893 123.219 120.300 0.043 0.000 2.865 393 Y HA 0.145 4.695 4.550 0.000 0.000 0.338 393 Y C 1.336 177.261 175.900 0.041 0.000 1.269 393 Y CA 0.981 59.103 58.100 0.036 0.000 1.585 393 Y CB -0.016 38.461 38.460 0.028 0.000 1.224 393 Y HN 0.793 nan 8.280 nan 0.000 0.554 394 R N 2.044 122.264 120.500 -0.468 0.000 4.000 394 R HA -0.268 4.072 4.340 0.000 0.000 0.362 394 R C -0.357 175.854 176.300 -0.147 0.000 1.183 394 R CA 1.269 57.123 56.100 -0.410 0.000 1.011 394 R CB -1.595 28.315 30.300 -0.650 0.000 1.501 394 R HN 0.753 nan 8.270 nan 0.000 0.553 395 K N 1.241 121.608 120.400 -0.054 0.000 2.203 395 K HA 0.399 4.719 4.320 0.000 0.000 0.251 395 K C 0.082 176.648 176.600 -0.056 0.000 0.944 395 K CA 0.000 56.261 56.287 -0.044 0.000 0.829 395 K CB 1.376 33.858 32.500 -0.029 0.000 1.125 395 K HN 0.119 nan 8.250 nan 0.000 0.430 396 T N -0.105 114.320 114.554 -0.215 0.000 2.907 396 T HA 0.339 4.689 4.350 0.000 0.000 0.290 396 T C -0.241 174.113 174.700 -0.577 0.000 1.066 396 T CA -0.892 60.841 62.100 -0.611 0.000 1.012 396 T CB 0.920 69.294 68.868 -0.822 0.000 1.184 396 T HN 0.334 nan 8.240 nan 0.000 0.522 397 L N 1.617 122.332 121.223 -0.846 0.000 2.672 397 L HA 0.419 4.759 4.340 0.000 0.000 0.238 397 L C -0.701 176.030 176.870 -0.231 0.000 1.392 397 L CA -0.007 54.592 54.840 -0.402 0.000 1.238 397 L CB -1.270 40.630 42.059 -0.265 0.000 1.548 397 L HN 0.489 nan 8.230 nan 0.000 0.423 398 L N -0.064 121.039 121.223 -0.199 0.000 2.334 398 L HA 0.582 4.922 4.340 0.000 0.000 0.276 398 L C 0.946 177.777 176.870 -0.065 0.000 1.014 398 L CA -0.765 54.028 54.840 -0.079 0.000 0.815 398 L CB 1.554 43.580 42.059 -0.054 0.000 1.268 398 L HN 0.343 nan 8.230 nan 0.000 0.428 399 G N 1.590 110.367 108.800 -0.039 0.000 2.569 399 G HA2 0.251 4.211 3.960 0.000 0.000 0.249 399 G HA3 0.251 4.211 3.960 0.000 0.000 0.249 399 G C -1.435 173.446 174.900 -0.032 0.000 1.216 399 G CA -0.820 44.260 45.100 -0.033 0.000 0.845 399 G HN 0.516 nan 8.290 nan 0.000 0.568 400 P HA -0.103 nan 4.420 nan 0.000 0.218 400 P C 0.912 178.198 177.300 -0.023 0.000 1.146 400 P CA 1.283 64.368 63.100 -0.024 0.000 0.813 400 P CB 0.369 32.059 31.700 -0.017 0.000 0.778 401 E N -0.678 119.508 120.200 -0.022 0.000 2.474 401 E HA 0.069 4.419 4.350 0.000 0.000 0.195 401 E C 0.373 176.960 176.600 -0.021 0.000 1.039 401 E CA -0.055 56.333 56.400 -0.021 0.000 0.881 401 E CB 0.210 29.897 29.700 -0.021 0.000 0.970 401 E HN 0.477 nan 8.360 nan 0.000 0.486 402 E N 1.179 121.366 120.200 -0.022 0.000 2.277 402 E HA 0.349 4.699 4.350 0.000 0.000 0.274 402 E C -0.403 176.186 176.600 -0.019 0.000 1.022 402 E CA -0.499 55.890 56.400 -0.017 0.000 0.853 402 E CB 1.340 31.033 29.700 -0.012 0.000 1.086 402 E HN 0.027 nan 8.360 nan 0.000 0.397 403 I N -0.807 119.754 120.570 -0.016 0.000 2.785 403 I HA 0.371 4.541 4.170 0.000 0.000 0.302 403 I C -1.072 175.042 176.117 -0.005 0.000 1.069 403 I CA -1.314 59.976 61.300 -0.016 0.000 1.045 403 I CB 0.985 38.968 38.000 -0.028 0.000 1.236 403 I HN 0.279 nan 8.210 nan 0.000 0.429 404 L N 4.111 125.336 121.223 0.002 0.000 2.361 404 L HA 0.333 4.673 4.340 0.000 0.000 0.278 404 L C 0.316 177.175 176.870 -0.017 0.000 1.113 404 L CA 0.171 55.011 54.840 0.001 0.000 0.849 404 L CB 0.953 43.025 42.059 0.020 0.000 1.155 404 L HN 0.880 nan 8.230 nan 0.000 0.452 405 L N 3.906 125.111 121.223 -0.029 0.000 2.189 405 L HA 0.377 4.717 4.340 0.000 0.000 0.199 405 L C 0.581 177.430 176.870 -0.036 0.000 1.074 405 L CA 1.274 56.097 54.840 -0.029 0.000 0.783 405 L CB 0.054 42.094 42.059 -0.031 0.000 0.955 405 L HN 0.848 nan 8.230 nan 0.000 0.460 406 S N -1.637 114.029 115.700 -0.056 0.000 2.596 406 S HA 0.680 5.150 4.470 0.000 0.000 0.270 406 S C -0.981 173.555 174.600 -0.105 0.000 1.155 406 S CA -0.734 57.427 58.200 -0.065 0.000 0.827 406 S CB 1.666 64.824 63.200 -0.070 0.000 1.130 406 S HN -0.042 nan 8.310 nan 0.000 0.467 407 I N 0.952 121.455 120.570 -0.111 0.000 2.512 407 I HA 0.445 4.615 4.170 0.000 0.000 0.287 407 I C -0.517 175.507 176.117 -0.155 0.000 1.069 407 I CA -0.145 61.041 61.300 -0.190 0.000 1.056 407 I CB 1.995 39.824 38.000 -0.285 0.000 1.229 407 I HN 0.832 nan 8.210 nan 0.000 0.429 408 E N 6.975 127.064 120.200 -0.185 0.000 2.081 408 E HA 0.494 4.844 4.350 0.000 0.000 0.276 408 E C -0.989 175.521 176.600 -0.150 0.000 0.950 408 E CA -0.559 55.744 56.400 -0.162 0.000 0.776 408 E CB 0.950 30.557 29.700 -0.154 0.000 1.094 408 E HN 0.516 nan 8.360 nan 0.000 0.402 409 I N 7.633 128.151 120.570 -0.086 0.000 2.337 409 I HA 0.237 4.407 4.170 0.000 0.000 0.291 409 I C -1.933 174.216 176.117 0.053 0.000 1.046 409 I CA -2.066 59.241 61.300 0.011 0.000 1.324 409 I CB 0.874 38.954 38.000 0.133 0.000 1.409 409 I HN 0.347 nan 8.210 nan 0.000 0.494 410 P HA 0.098 nan 4.420 nan 0.000 0.278 410 P C -1.061 176.038 177.300 -0.334 0.000 1.238 410 P CA -0.184 62.822 63.100 -0.156 0.000 0.794 410 P CB 0.464 32.093 31.700 -0.117 0.000 0.955 411 Y N 0.171 120.357 120.300 -0.191 0.000 2.480 411 Y HA 0.069 4.619 4.550 0.000 0.000 0.338 411 Y C 1.776 177.480 175.900 -0.326 0.000 1.220 411 Y CA 0.026 57.885 58.100 -0.402 0.000 1.430 411 Y CB 0.221 38.561 38.460 -0.200 0.000 1.311 411 Y HN 0.341 nan 8.280 nan 0.000 0.575 412 S N 3.248 118.820 115.700 -0.213 0.000 2.592 412 S HA 0.555 5.025 4.470 0.000 0.000 0.271 412 S C -0.251 174.270 174.600 -0.132 0.000 1.326 412 S CA -1.075 57.020 58.200 -0.174 0.000 1.024 412 S CB 1.213 64.297 63.200 -0.194 0.000 0.921 412 S HN 0.646 nan 8.310 nan 0.000 0.527 413 R N 0.280 120.694 120.500 -0.144 0.000 2.700 413 R HA 0.407 4.747 4.340 0.000 0.000 0.253 413 R C -0.164 176.025 176.300 -0.184 0.000 1.091 413 R CA -0.961 55.061 56.100 -0.131 0.000 1.104 413 R CB 0.421 30.661 30.300 -0.100 0.000 1.202 413 R HN 0.635 nan 8.270 nan 0.000 0.532 414 E N 1.973 122.087 120.200 -0.143 0.000 2.442 414 E HA -0.096 4.254 4.350 0.000 0.000 0.262 414 E C -0.260 176.224 176.600 -0.194 0.000 1.004 414 E CA 0.723 57.034 56.400 -0.148 0.000 0.928 414 E CB 0.116 29.770 29.700 -0.078 0.000 0.937 414 E HN 0.564 nan 8.360 nan 0.000 0.446 415 D N 0.900 121.148 120.400 -0.253 0.000 3.012 415 D HA -0.226 4.414 4.640 0.000 0.000 0.222 415 D C 0.026 176.039 176.300 -0.477 0.000 1.167 415 D CA 1.112 54.985 54.000 -0.212 0.000 0.854 415 D CB -0.781 40.052 40.800 0.056 0.000 1.107 415 D HN 0.546 nan 8.370 nan 0.000 0.421 416 E N -0.353 119.370 120.200 -0.796 0.000 2.176 416 E HA 0.549 4.899 4.350 0.000 0.000 0.267 416 E C -0.982 175.123 176.600 -0.825 0.000 0.893 416 E CA -0.538 55.493 56.400 -0.615 0.000 0.761 416 E CB 1.088 30.609 29.700 -0.298 0.000 1.133 416 E HN -0.077 nan 8.360 nan 0.000 0.409 417 F N 3.386 123.335 119.950 -0.002 0.000 2.576 417 F HA 0.588 5.116 4.527 0.000 0.000 0.313 417 F C -0.770 175.181 175.800 0.251 0.000 1.078 417 F CA -0.946 57.096 58.000 0.070 0.000 0.921 417 F CB 1.630 40.607 39.000 -0.039 0.000 1.232 417 F HN 0.386 nan 8.300 nan 0.000 0.459 418 F N 0.603 120.730 119.950 0.295 0.000 2.591 418 F HA 0.719 5.246 4.527 0.000 0.000 0.309 418 F C -0.805 175.080 175.800 0.143 0.000 1.098 418 F CA -0.301 57.806 58.000 0.177 0.000 0.937 418 F CB 1.995 41.008 39.000 0.021 0.000 1.250 418 F HN 0.397 nan 8.300 nan 0.000 0.447 419 S N 2.437 117.912 115.700 -0.375 0.000 2.569 419 S HA 0.938 5.408 4.470 0.000 0.000 0.280 419 S C -1.387 172.766 174.600 -0.746 0.000 1.111 419 S CA -0.662 57.303 58.200 -0.391 0.000 0.887 419 S CB 1.881 64.972 63.200 -0.183 0.000 1.095 419 S HN 0.864 nan 8.310 nan 0.000 0.476 420 A N 1.629 123.995 122.820 -0.756 0.000 2.414 420 A HA 0.935 5.255 4.320 0.000 0.000 0.306 420 A C -1.583 175.388 177.584 -1.023 0.000 1.054 420 A CA -0.551 51.090 52.037 -0.661 0.000 0.724 420 A CB 0.718 19.577 19.000 -0.234 0.000 1.267 420 A HN 0.612 nan 8.150 nan 0.000 0.418 421 F N 0.556 120.262 119.950 -0.407 0.000 2.626 421 F HA 0.706 5.233 4.527 0.000 0.000 0.311 421 F C 0.099 175.538 175.800 -0.603 0.000 1.088 421 F CA -0.569 57.030 58.000 -0.668 0.000 0.949 421 F CB 2.675 40.808 39.000 -1.445 0.000 1.322 421 F HN 0.672 nan 8.300 nan 0.000 0.461 422 K N 0.508 120.768 120.400 -0.233 0.000 2.546 422 K HA 0.374 4.694 4.320 0.000 0.000 0.264 422 K C -1.570 175.191 176.600 0.268 0.000 0.937 422 K CA -1.131 55.174 56.287 0.031 0.000 0.833 422 K CB 2.295 34.832 32.500 0.061 0.000 1.378 422 K HN 0.687 nan 8.250 nan 0.000 0.432 423 Q N 0.792 120.809 119.800 0.363 0.000 2.349 423 Q HA 0.091 4.432 4.340 0.000 0.000 0.287 423 Q C -0.120 176.018 176.000 0.230 0.000 1.044 423 Q CA 0.489 56.481 55.803 0.315 0.000 0.918 423 Q CB 0.794 29.653 28.738 0.201 0.000 1.242 423 Q HN 0.780 nan 8.270 nan 0.000 0.405 424 A N 3.128 126.088 122.820 0.234 0.000 2.577 424 A HA 0.288 4.608 4.320 0.000 0.000 0.280 424 A C -0.598 177.051 177.584 0.109 0.000 1.331 424 A CA 0.247 52.368 52.037 0.140 0.000 0.935 424 A CB -0.069 18.993 19.000 0.104 0.000 1.082 424 A HN 0.608 nan 8.150 nan 0.000 0.525 425 S N -0.707 115.079 115.700 0.142 0.000 2.556 425 S HA 0.769 5.239 4.470 0.000 0.000 0.271 425 S C -0.821 173.836 174.600 0.095 0.000 1.135 425 S CA -0.842 57.417 58.200 0.098 0.000 0.858 425 S CB 1.744 65.002 63.200 0.096 0.000 1.114 425 S HN 0.458 nan 8.310 nan 0.000 0.468 426 R N 0.691 121.222 120.500 0.051 0.000 2.538 426 R HA 0.552 4.893 4.340 0.000 0.000 0.292 426 R C 0.232 176.545 176.300 0.022 0.000 1.008 426 R CA -0.672 55.451 56.100 0.038 0.000 0.896 426 R CB 1.601 31.908 30.300 0.012 0.000 1.187 426 R HN 0.883 nan 8.270 nan 0.000 0.440 427 R N 1.780 122.296 120.500 0.026 0.000 2.310 427 R HA 0.212 4.552 4.340 0.000 0.000 0.199 427 R C -0.457 175.845 176.300 0.004 0.000 0.891 427 R CA 0.251 56.358 56.100 0.013 0.000 1.060 427 R CB 0.698 31.011 30.300 0.021 0.000 1.188 427 R HN 0.569 nan 8.270 nan 0.000 0.607 428 E N 0.572 120.778 120.200 0.009 0.000 2.232 428 E HA 0.120 4.470 4.350 0.000 0.000 0.264 428 E C -0.274 176.326 176.600 -0.000 0.000 0.973 428 E CA -0.536 55.867 56.400 0.004 0.000 0.849 428 E CB 1.438 31.145 29.700 0.011 0.000 1.198 428 E HN 0.005 nan 8.360 nan 0.000 0.407 429 D N 0.953 121.352 120.400 -0.002 0.000 2.104 429 D HA -0.157 4.483 4.640 0.000 0.000 0.194 429 D C 0.821 177.130 176.300 0.014 0.000 0.994 429 D CA 1.649 55.646 54.000 -0.006 0.000 0.830 429 D CB 0.139 40.939 40.800 -0.000 0.000 0.959 429 D HN 0.497 nan 8.370 nan 0.000 0.452 430 D N -0.631 119.795 120.400 0.043 0.000 2.651 430 D HA 0.087 4.727 4.640 0.000 0.000 0.280 430 D C 0.284 176.632 176.300 0.080 0.000 1.496 430 D CA -0.319 53.720 54.000 0.066 0.000 0.792 430 D CB -0.646 40.218 40.800 0.107 0.000 1.144 430 D HN 0.376 nan 8.370 nan 0.000 0.470 431 I N -4.847 115.755 120.570 0.052 0.000 2.969 431 I HA 0.787 4.957 4.170 0.000 0.000 0.307 431 I C 0.126 176.265 176.117 0.036 0.000 1.149 431 I CA -0.964 60.364 61.300 0.046 0.000 1.008 431 I CB 2.364 40.381 38.000 0.028 0.000 1.232 431 I HN -0.084 nan 8.210 nan 0.000 0.435 432 A N 1.891 124.731 122.820 0.035 0.000 2.930 432 A HA -0.178 4.142 4.320 0.000 0.000 0.273 432 A C 0.097 177.711 177.584 0.051 0.000 1.435 432 A CA 1.011 53.069 52.037 0.035 0.000 0.780 432 A CB -1.647 17.372 19.000 0.033 0.000 1.034 432 A HN 0.769 nan 8.150 nan 0.000 0.562 433 K N 0.837 121.270 120.400 0.054 0.000 2.483 433 K HA 0.519 4.839 4.320 0.000 0.000 0.256 433 K C -0.315 176.337 176.600 0.086 0.000 0.961 433 K CA -0.415 55.915 56.287 0.071 0.000 0.873 433 K CB 1.360 33.898 32.500 0.065 0.000 1.107 433 K HN 0.315 nan 8.250 nan 0.000 0.432 434 V N 3.406 123.373 119.914 0.089 0.000 2.529 434 V HA 0.141 4.261 4.120 0.000 0.000 0.292 434 V C 0.584 176.852 176.094 0.289 0.000 1.028 434 V CA 0.162 62.569 62.300 0.178 0.000 1.074 434 V CB 0.969 32.863 31.823 0.118 0.000 0.958 434 V HN 0.815 nan 8.190 nan 0.000 0.481 435 T N 4.691 119.398 114.554 0.255 0.000 2.956 435 T HA 0.623 4.973 4.350 0.000 0.000 0.312 435 T C -0.844 173.904 174.700 0.079 0.000 1.151 435 T CA -0.326 61.860 62.100 0.143 0.000 1.024 435 T CB 1.035 69.945 68.868 0.070 0.000 1.140 435 T HN 1.139 nan 8.240 nan 0.000 0.473 436 C N 1.704 120.967 119.300 -0.062 0.000 3.086 436 C HA 1.038 5.498 4.460 0.000 0.000 0.311 436 C C 0.278 175.104 174.990 -0.273 0.000 1.260 436 C CA -0.566 58.317 59.018 -0.225 0.000 1.426 436 C CB 0.917 28.415 27.740 -0.403 0.000 1.826 436 C HN 1.193 nan 8.230 nan 0.000 0.474 437 G N 1.632 110.240 108.800 -0.320 0.000 2.495 437 G HA2 0.754 4.714 3.960 0.000 0.000 0.318 437 G HA3 0.754 4.714 3.960 0.000 0.000 0.318 437 G C -1.216 173.302 174.900 -0.636 0.000 1.257 437 G CA -0.740 44.119 45.100 -0.402 0.000 0.962 437 G HN 0.867 nan 8.290 nan 0.000 0.483 438 M N 1.632 120.550 119.600 -1.136 0.000 2.271 438 M HA 0.460 4.940 4.480 0.000 0.000 0.285 438 M C -0.571 174.963 176.300 -1.277 0.000 1.059 438 M CA -0.642 53.974 55.300 -1.140 0.000 0.940 438 M CB 3.301 35.017 32.600 -1.473 0.000 1.636 438 M HN 0.522 nan 8.290 nan 0.000 0.460 439 R N 2.033 122.219 120.500 -0.523 0.000 2.628 439 R HA 0.843 5.183 4.340 0.000 0.000 0.288 439 R C -2.170 174.234 176.300 0.173 0.000 0.980 439 R CA -0.637 55.441 56.100 -0.037 0.000 0.891 439 R CB 2.621 33.036 30.300 0.191 0.000 1.188 439 R HN 0.608 nan 8.270 nan 0.000 0.450 440 V N 5.858 125.888 119.914 0.193 0.000 2.709 440 V HA 0.564 4.684 4.120 0.000 0.000 0.308 440 V C -1.641 174.262 176.094 -0.318 0.000 1.062 440 V CA -0.861 61.369 62.300 -0.118 0.000 0.901 440 V CB 1.890 33.443 31.823 -0.450 0.000 1.003 440 V HN 0.717 nan 8.190 nan 0.000 0.425 441 L N 7.055 128.072 121.223 -0.344 0.000 2.333 441 L HA 0.714 5.054 4.340 0.000 0.000 0.280 441 L C -1.111 175.540 176.870 -0.366 0.000 1.004 441 L CA 0.140 54.795 54.840 -0.307 0.000 0.820 441 L CB 1.472 43.450 42.059 -0.135 0.000 1.247 441 L HN 0.591 nan 8.230 nan 0.000 0.416 442 F N 2.264 122.187 119.950 -0.044 0.000 2.450 442 F HA 0.488 5.016 4.527 0.000 0.000 0.328 442 F C 0.580 176.359 175.800 -0.035 0.000 1.068 442 F CA -0.786 57.195 58.000 -0.031 0.000 1.007 442 F CB 0.915 39.908 39.000 -0.012 0.000 1.251 442 F HN 0.386 nan 8.300 nan 0.000 0.492 443 Q N 1.721 121.635 119.800 0.190 0.000 2.361 443 Q HA 0.134 4.474 4.340 0.000 0.000 0.276 443 Q C -2.326 173.731 176.000 0.095 0.000 1.022 443 Q CA -1.643 54.216 55.803 0.094 0.000 0.898 443 Q CB 0.139 28.910 28.738 0.054 0.000 1.246 443 Q HN 0.143 nan 8.270 nan 0.000 0.410 444 P HA -0.067 nan 4.420 nan 0.000 0.260 444 P C 0.470 177.798 177.300 0.046 0.000 1.172 444 P CA 1.094 64.221 63.100 0.045 0.000 0.760 444 P CB 0.150 31.866 31.700 0.027 0.000 0.773 445 G N 2.081 110.907 108.800 0.044 0.000 2.203 445 G HA2 -0.219 3.741 3.960 0.000 0.000 0.263 445 G HA3 -0.219 3.741 3.960 0.000 0.000 0.263 445 G C 0.293 175.205 174.900 0.020 0.000 1.012 445 G CA 0.496 45.615 45.100 0.031 0.000 0.749 445 G HN 0.821 nan 8.290 nan 0.000 0.512 446 S N -1.856 113.852 115.700 0.012 0.000 2.810 446 S HA 0.819 5.289 4.470 0.000 0.000 0.315 446 S C 0.601 175.063 174.600 -0.230 0.000 1.138 446 S CA -0.432 57.760 58.200 -0.013 0.000 0.889 446 S CB 1.610 64.844 63.200 0.057 0.000 1.236 446 S HN 0.257 nan 8.310 nan 0.000 0.548 447 M N 0.555 120.031 119.600 -0.207 0.000 2.589 447 M HA 0.318 4.798 4.480 0.000 0.000 0.344 447 M C 0.175 176.377 176.300 -0.163 0.000 1.168 447 M CA -0.050 54.931 55.300 -0.532 0.000 0.956 447 M CB 0.473 32.986 32.600 -0.145 0.000 1.370 447 M HN 0.691 nan 8.290 nan 0.000 0.518 448 Q N 1.977 121.668 119.800 -0.181 0.000 2.296 448 Q HA 0.336 4.676 4.340 0.000 0.000 0.257 448 Q C -0.746 175.354 176.000 0.167 0.000 0.942 448 Q CA -0.380 55.178 55.803 -0.408 0.000 0.939 448 Q CB 1.465 29.745 28.738 -0.763 0.000 1.198 448 Q HN 0.119 nan 8.270 nan 0.000 0.429 449 V N 5.610 125.662 119.914 0.230 0.000 2.485 449 V HA -0.067 4.053 4.120 0.000 0.000 0.287 449 V C 1.135 177.272 176.094 0.073 0.000 1.022 449 V CA 0.696 63.118 62.300 0.204 0.000 1.067 449 V CB 0.852 32.830 31.823 0.258 0.000 0.967 449 V HN 0.861 nan 8.190 nan 0.000 0.479 450 K N 3.728 124.144 120.400 0.027 0.000 2.214 450 K HA 0.203 4.523 4.320 0.000 0.000 0.201 450 K C 0.469 177.074 176.600 0.009 0.000 1.049 450 K CA 0.559 56.855 56.287 0.015 0.000 0.978 450 K CB 0.504 33.010 32.500 0.010 0.000 0.842 450 K HN 0.799 nan 8.250 nan 0.000 0.474 451 E N 0.327 120.515 120.200 -0.019 0.000 2.314 451 E HA 0.366 4.716 4.350 0.000 0.000 0.272 451 E C -1.970 174.641 176.600 0.018 0.000 0.884 451 E CA -0.799 55.604 56.400 0.006 0.000 0.753 451 E CB 2.393 32.092 29.700 -0.001 0.000 1.213 451 E HN -0.035 nan 8.360 nan 0.000 0.432 452 L N 1.744 123.013 121.223 0.076 0.000 2.505 452 L HA 0.738 5.078 4.340 0.000 0.000 0.266 452 L C -1.925 175.017 176.870 0.119 0.000 0.954 452 L CA -0.294 54.631 54.840 0.142 0.000 0.852 452 L CB 1.949 44.152 42.059 0.240 0.000 1.282 452 L HN 0.643 nan 8.230 nan 0.000 0.403 453 A N 5.913 128.796 122.820 0.105 0.000 2.353 453 A HA 0.824 5.144 4.320 0.000 0.000 0.299 453 A C -1.708 175.875 177.584 -0.002 0.000 1.089 453 A CA -0.364 51.711 52.037 0.063 0.000 0.736 453 A CB 0.994 20.035 19.000 0.069 0.000 1.195 453 A HN 0.619 nan 8.150 nan 0.000 0.447 454 L N 2.361 123.594 121.223 0.018 0.000 2.377 454 L HA 0.447 4.787 4.340 0.000 0.000 0.270 454 L C -1.019 175.818 176.870 -0.055 0.000 0.991 454 L CA -0.413 54.392 54.840 -0.059 0.000 0.851 454 L CB 1.504 43.625 42.059 0.104 0.000 1.218 454 L HN 0.691 nan 8.230 nan 0.000 0.420 455 C N 2.386 121.560 119.300 -0.211 0.000 2.379 455 C HA 0.680 5.140 4.460 0.000 0.000 0.323 455 C C -0.521 174.338 174.990 -0.217 0.000 1.262 455 C CA -0.937 58.040 59.018 -0.069 0.000 1.581 455 C CB 0.802 28.558 27.740 0.027 0.000 2.221 455 C HN 0.528 nan 8.230 nan 0.000 0.497 456 Y N 0.652 120.985 120.300 0.055 0.000 2.425 456 Y HA 0.623 5.173 4.550 0.000 0.000 0.344 456 Y C 0.692 176.611 175.900 0.032 0.000 0.969 456 Y CA -0.118 58.014 58.100 0.054 0.000 1.052 456 Y CB 1.837 40.333 38.460 0.060 0.000 1.215 456 Y HN 0.864 nan 8.280 nan 0.000 0.451 457 G N -0.129 108.775 108.800 0.174 0.000 2.491 457 G HA2 0.458 4.418 3.960 0.000 0.000 0.327 457 G HA3 0.458 4.418 3.960 0.000 0.000 0.327 457 G C 0.621 175.593 174.900 0.119 0.000 1.189 457 G CA -0.482 44.675 45.100 0.096 0.000 0.956 457 G HN 1.270 nan 8.290 nan 0.000 0.491 458 G N -0.507 108.336 108.800 0.071 0.000 2.153 458 G HA2 -0.231 3.729 3.960 0.000 0.000 0.252 458 G HA3 -0.231 3.729 3.960 0.000 0.000 0.252 458 G C 0.891 175.814 174.900 0.037 0.000 0.994 458 G CA 0.892 46.027 45.100 0.058 0.000 0.698 458 G HN 0.480 nan 8.290 nan 0.000 0.521 459 M N -0.750 118.872 119.600 0.037 0.000 2.306 459 M HA 0.626 5.106 4.480 0.000 0.000 0.292 459 M C 0.906 177.206 176.300 0.000 0.000 1.018 459 M CA 0.794 56.090 55.300 -0.007 0.000 1.007 459 M CB 0.269 32.841 32.600 -0.048 0.000 1.510 459 M HN 1.080 nan 8.290 nan 0.000 0.537 460 A N 0.519 123.354 122.820 0.026 0.000 2.493 460 A HA 0.510 4.830 4.320 0.000 0.000 0.300 460 A C -0.726 176.890 177.584 0.053 0.000 1.152 460 A CA -0.305 51.751 52.037 0.032 0.000 0.643 460 A CB 0.159 19.185 19.000 0.044 0.000 1.316 460 A HN 0.237 nan 8.150 nan 0.000 0.469 461 D N 0.029 120.470 120.400 0.069 0.000 2.323 461 D HA 0.150 4.790 4.640 0.000 0.000 0.239 461 D C 0.437 176.856 176.300 0.198 0.000 1.129 461 D CA 0.282 54.365 54.000 0.139 0.000 0.865 461 D CB -0.312 40.543 40.800 0.091 0.000 0.913 461 D HN 0.699 nan 8.370 nan 0.000 0.517 462 R N -2.842 117.719 120.500 0.101 0.000 2.712 462 R HA 0.389 4.729 4.340 0.000 0.000 0.272 462 R C -1.284 175.010 176.300 -0.011 0.000 1.032 462 R CA -0.845 55.273 56.100 0.031 0.000 0.874 462 R CB -0.223 30.131 30.300 0.091 0.000 1.256 462 R HN -0.196 nan 8.270 nan 0.000 0.468 463 T N 2.782 117.246 114.554 -0.150 0.000 2.888 463 T HA 0.346 4.696 4.350 0.000 0.000 0.301 463 T C 0.551 175.312 174.700 0.101 0.000 1.001 463 T CA -0.070 61.985 62.100 -0.076 0.000 1.147 463 T CB -0.160 68.559 68.868 -0.248 0.000 0.931 463 T HN 0.443 nan 8.240 nan 0.000 0.541 464 I N -0.798 119.861 120.570 0.149 0.000 2.892 464 I HA 0.830 5.000 4.170 0.000 0.000 0.306 464 I C -0.362 175.879 176.117 0.207 0.000 1.078 464 I CA -1.044 60.368 61.300 0.187 0.000 1.032 464 I CB 2.464 40.550 38.000 0.143 0.000 1.229 464 I HN 0.469 nan 8.210 nan 0.000 0.435 465 S N 2.496 118.308 115.700 0.187 0.000 2.482 465 S HA 0.733 5.203 4.470 0.000 0.000 0.303 465 S C 0.015 174.680 174.600 0.108 0.000 1.091 465 S CA -0.481 57.812 58.200 0.155 0.000 1.057 465 S CB 1.536 64.817 63.200 0.136 0.000 1.031 465 S HN 0.927 nan 8.310 nan 0.000 0.485 466 A N 5.803 128.705 122.820 0.137 0.000 3.063 466 A HA 0.356 4.676 4.320 0.000 0.000 0.263 466 A C 1.053 178.655 177.584 0.030 0.000 1.736 466 A CA -0.281 51.808 52.037 0.086 0.000 1.408 466 A CB -0.914 18.166 19.000 0.132 0.000 1.108 466 A HN 0.926 nan 8.150 nan 0.000 0.621 467 L N 0.510 121.725 121.223 -0.014 0.000 2.056 467 L HA -0.159 4.181 4.340 0.000 0.000 0.207 467 L C 2.671 179.522 176.870 -0.031 0.000 1.078 467 L CA 1.689 56.498 54.840 -0.050 0.000 0.749 467 L CB -0.275 41.690 42.059 -0.158 0.000 0.901 467 L HN 0.715 nan 8.230 nan 0.000 0.433 468 K N -0.002 120.380 120.400 -0.030 0.000 2.026 468 K HA -0.179 4.141 4.320 0.000 0.000 0.208 468 K C 1.977 178.567 176.600 -0.016 0.000 1.048 468 K CA 2.071 58.346 56.287 -0.021 0.000 0.929 468 K CB -0.217 32.270 32.500 -0.023 0.000 0.713 468 K HN 0.216 nan 8.250 nan 0.000 0.439 469 T N 0.751 115.292 114.554 -0.022 0.000 2.708 469 T HA -0.142 4.209 4.350 0.000 0.000 0.266 469 T C 1.957 176.647 174.700 -0.016 0.000 1.037 469 T CA 2.257 64.336 62.100 -0.035 0.000 1.146 469 T CB -0.571 68.261 68.868 -0.059 0.000 0.865 469 T HN 0.619 nan 8.240 nan 0.000 0.435 470 T N 0.107 114.668 114.554 0.010 0.000 2.904 470 T HA -0.052 4.298 4.350 0.000 0.000 0.267 470 T C 2.005 176.735 174.700 0.050 0.000 1.059 470 T CA 0.998 63.127 62.100 0.047 0.000 1.137 470 T CB -0.338 68.573 68.868 0.073 0.000 0.879 470 T HN 0.160 nan 8.240 nan 0.000 0.467 471 Q N 1.274 121.091 119.800 0.029 0.000 2.135 471 Q HA -0.044 4.296 4.340 0.000 0.000 0.204 471 Q C 2.180 178.200 176.000 0.033 0.000 0.981 471 Q CA 1.333 57.154 55.803 0.029 0.000 0.856 471 Q CB -0.243 28.504 28.738 0.014 0.000 0.902 471 Q HN 0.326 nan 8.270 nan 0.000 0.425 472 K N -0.295 120.120 120.400 0.025 0.000 2.283 472 K HA -0.059 4.261 4.320 0.000 0.000 0.202 472 K C 1.464 178.091 176.600 0.045 0.000 1.048 472 K CA 0.692 56.994 56.287 0.026 0.000 0.948 472 K CB 0.268 32.773 32.500 0.009 0.000 0.742 472 K HN 0.310 nan 8.250 nan 0.000 0.458 473 Q N 0.192 120.029 119.800 0.062 0.000 2.392 473 Q HA 0.169 4.509 4.340 0.000 0.000 0.203 473 Q C 0.591 176.662 176.000 0.118 0.000 0.917 473 Q CA 0.033 55.897 55.803 0.101 0.000 0.939 473 Q CB 0.146 28.964 28.738 0.133 0.000 1.063 473 Q HN 0.282 nan 8.270 nan 0.000 0.516 474 L N 1.889 123.165 121.223 0.089 0.000 2.490 474 L HA -0.042 4.298 4.340 0.000 0.000 0.274 474 L C 1.086 177.993 176.870 0.060 0.000 1.201 474 L CA 0.631 55.516 54.840 0.075 0.000 0.869 474 L CB 0.114 42.207 42.059 0.056 0.000 1.123 474 L HN 0.351 nan 8.230 nan 0.000 0.484 475 S N 0.218 115.941 115.700 0.038 0.000 3.127 475 S HA -0.220 4.250 4.470 0.000 0.000 0.281 475 S C 0.192 174.774 174.600 -0.031 0.000 1.293 475 S CA 1.286 59.480 58.200 -0.010 0.000 1.156 475 S CB -1.610 61.603 63.200 0.021 0.000 1.389 475 S HN 0.758 nan 8.310 nan 0.000 0.672 476 K N 0.161 120.586 120.400 0.042 0.000 2.098 476 K HA 0.682 5.002 4.320 0.000 0.000 0.244 476 K C -0.194 176.451 176.600 0.075 0.000 1.014 476 K CA -0.522 55.837 56.287 0.121 0.000 0.917 476 K CB 0.320 32.922 32.500 0.170 0.000 1.072 476 K HN 0.158 nan 8.250 nan 0.000 0.477 477 F N 0.300 120.382 119.950 0.220 0.000 2.397 477 F HA 0.163 4.690 4.527 0.000 0.000 0.331 477 F C 0.290 176.294 175.800 0.341 0.000 1.090 477 F CA -0.532 57.624 58.000 0.261 0.000 1.065 477 F CB 0.774 39.870 39.000 0.159 0.000 1.184 477 F HN 0.425 nan 8.300 nan 0.000 0.499 478 W N 6.372 127.874 121.300 0.336 0.000 2.351 478 W HA 0.113 4.773 4.660 0.000 0.000 0.421 478 W C -0.865 175.830 176.519 0.292 0.000 1.000 478 W CA -0.120 57.416 57.345 0.317 0.000 1.610 478 W CB -0.272 29.306 29.460 0.197 0.000 1.700 478 W HN 0.721 nan 8.180 nan 0.000 0.351 479 N N 0.256 119.116 118.700 0.267 0.000 3.157 479 N HA 0.148 4.888 4.740 0.000 0.000 0.291 479 N C 0.392 176.007 175.510 0.176 0.000 1.515 479 N CA -0.660 52.542 53.050 0.252 0.000 0.807 479 N CB 0.525 39.122 38.487 0.182 0.000 1.672 479 N HN 0.143 nan 8.380 nan 0.000 0.592 480 E N -0.698 119.581 120.200 0.132 0.000 2.160 480 E HA -0.235 4.115 4.350 0.000 0.000 0.195 480 E C 0.876 177.432 176.600 -0.073 0.000 0.991 480 E CA 1.246 57.638 56.400 -0.013 0.000 0.810 480 E CB -0.022 29.695 29.700 0.029 0.000 0.742 480 E HN 0.489 nan 8.360 nan 0.000 0.466 481 K N 1.397 121.789 120.400 -0.013 0.000 2.097 481 K HA -0.129 4.191 4.320 0.000 0.000 0.205 481 K C 1.923 178.502 176.600 -0.036 0.000 1.050 481 K CA 0.836 57.114 56.287 -0.015 0.000 0.938 481 K CB -0.371 32.143 32.500 0.024 0.000 0.718 481 K HN 0.140 nan 8.250 nan 0.000 0.442 482 L N 0.107 121.312 121.223 -0.031 0.000 2.017 482 L HA -0.102 4.238 4.340 0.000 0.000 0.208 482 L C 2.136 178.923 176.870 -0.139 0.000 1.073 482 L CA 1.250 56.054 54.840 -0.059 0.000 0.745 482 L CB -0.452 41.579 42.059 -0.046 0.000 0.894 482 L HN 0.297 nan 8.230 nan 0.000 0.432 483 L N -0.145 120.915 121.223 -0.271 0.000 2.013 483 L HA -0.305 4.035 4.340 0.000 0.000 0.212 483 L C 2.534 179.314 176.870 -0.151 0.000 1.073 483 L CA 1.953 56.624 54.840 -0.282 0.000 0.753 483 L CB -0.731 40.907 42.059 -0.701 0.000 0.890 483 L HN 0.401 nan 8.230 nan 0.000 0.432 484 Q N -0.691 119.019 119.800 -0.150 0.000 2.030 484 Q HA -0.225 4.115 4.340 0.000 0.000 0.204 484 Q C 1.905 177.843 176.000 -0.104 0.000 0.986 484 Q CA 1.942 57.677 55.803 -0.114 0.000 0.843 484 Q CB -0.320 28.364 28.738 -0.089 0.000 0.904 484 Q HN 0.612 nan 8.270 nan 0.000 0.420 485 D N -0.037 120.306 120.400 -0.095 0.000 2.144 485 D HA -0.105 4.535 4.640 0.000 0.000 0.200 485 D C 2.032 178.254 176.300 -0.130 0.000 0.978 485 D CA 0.752 54.700 54.000 -0.087 0.000 0.833 485 D CB -0.160 40.607 40.800 -0.054 0.000 0.961 485 D HN 0.038 nan 8.370 nan 0.000 0.470 486 V N 0.638 120.432 119.914 -0.200 0.000 2.307 486 V HA -0.251 3.869 4.120 0.000 0.000 0.245 486 V C 2.709 178.621 176.094 -0.303 0.000 1.045 486 V CA 1.234 63.321 62.300 -0.355 0.000 1.024 486 V CB -0.522 30.820 31.823 -0.801 0.000 0.651 486 V HN 0.282 nan 8.190 nan 0.000 0.449 487 C N 0.327 119.496 119.300 -0.217 0.000 2.413 487 C HA -0.147 4.313 4.460 0.000 0.000 0.276 487 C C 3.113 178.031 174.990 -0.119 0.000 1.236 487 C CA 0.918 59.857 59.018 -0.131 0.000 1.735 487 C CB -1.381 26.309 27.740 -0.083 0.000 2.031 487 C HN 0.639 nan 8.230 nan 0.000 0.474 488 A N 0.616 123.370 122.820 -0.110 0.000 1.933 488 A HA 0.037 4.357 4.320 0.000 0.000 0.218 488 A C 2.392 179.921 177.584 -0.091 0.000 1.175 488 A CA 2.145 54.128 52.037 -0.090 0.000 0.628 488 A CB -1.182 17.772 19.000 -0.076 0.000 0.814 488 A HN 0.570 nan 8.150 nan 0.000 0.444 489 G N -0.298 108.439 108.800 -0.105 0.000 2.402 489 G HA2 -0.119 3.841 3.960 0.000 0.000 0.216 489 G HA3 -0.119 3.841 3.960 0.000 0.000 0.216 489 G C 1.554 176.393 174.900 -0.102 0.000 1.162 489 G CA 0.967 46.010 45.100 -0.096 0.000 0.777 489 G HN 0.428 nan 8.290 nan 0.000 0.539 490 L N 0.658 121.803 121.223 -0.129 0.000 2.056 490 L HA -0.021 4.319 4.340 0.000 0.000 0.207 490 L C 3.372 180.159 176.870 -0.138 0.000 1.078 490 L CA 0.964 55.721 54.840 -0.139 0.000 0.749 490 L CB -0.379 41.592 42.059 -0.147 0.000 0.901 490 L HN 0.300 nan 8.230 nan 0.000 0.433 491 A N -0.639 122.110 122.820 -0.118 0.000 2.019 491 A HA -0.227 4.093 4.320 0.000 0.000 0.219 491 A C 2.266 179.797 177.584 -0.088 0.000 1.164 491 A CA 1.810 53.784 52.037 -0.105 0.000 0.644 491 A CB -0.316 18.630 19.000 -0.090 0.000 0.805 491 A HN 0.504 nan 8.150 nan 0.000 0.449 492 E N -0.762 119.390 120.200 -0.080 0.000 2.079 492 E HA -0.100 4.250 4.350 0.000 0.000 0.191 492 E C 1.999 178.562 176.600 -0.062 0.000 0.961 492 E CA 0.637 56.999 56.400 -0.063 0.000 0.823 492 E CB -0.150 29.518 29.700 -0.053 0.000 0.789 492 E HN 0.672 nan 8.360 nan 0.000 0.459 493 E N 0.343 120.503 120.200 -0.065 0.000 2.110 493 E HA -0.143 4.207 4.350 0.000 0.000 0.193 493 E C 1.437 177.998 176.600 -0.064 0.000 0.988 493 E CA 0.907 57.274 56.400 -0.056 0.000 0.804 493 E CB 0.117 29.787 29.700 -0.050 0.000 0.745 493 E HN 0.278 nan 8.360 nan 0.000 0.458 494 L N 0.957 122.121 121.223 -0.099 0.000 2.872 494 L HA 0.208 4.548 4.340 0.000 0.000 0.245 494 L C 0.671 177.476 176.870 -0.108 0.000 1.211 494 L CA -0.599 54.169 54.840 -0.121 0.000 1.013 494 L CB 0.552 42.478 42.059 -0.221 0.000 1.326 494 L HN -0.064 nan 8.230 nan 0.000 0.525 495 S N 1.515 117.166 115.700 -0.082 0.000 2.558 495 S HA 0.220 4.691 4.470 0.000 0.000 0.293 495 S C -0.085 174.480 174.600 -0.058 0.000 1.292 495 S CA -0.117 58.041 58.200 -0.069 0.000 1.063 495 S CB 0.205 63.372 63.200 -0.054 0.000 0.831 495 S HN 0.239 nan 8.310 nan 0.000 0.499 496 L N 4.689 125.878 121.223 -0.057 0.000 2.307 496 L HA 0.411 4.751 4.340 0.000 0.000 0.284 496 L C 0.626 177.475 176.870 -0.034 0.000 1.023 496 L CA -0.780 54.033 54.840 -0.045 0.000 0.810 496 L CB 1.871 43.902 42.059 -0.047 0.000 1.231 496 L HN 0.793 nan 8.230 nan 0.000 0.423 497 S N 1.779 117.463 115.700 -0.028 0.000 2.585 497 S HA 0.233 4.703 4.470 0.000 0.000 0.273 497 S C -1.888 172.700 174.600 -0.021 0.000 1.339 497 S CA -1.043 57.143 58.200 -0.023 0.000 1.028 497 S CB 0.886 64.074 63.200 -0.020 0.000 0.906 497 S HN 0.436 nan 8.310 nan 0.000 0.528 498 P HA -0.053 nan 4.420 nan 0.000 0.221 498 P C 0.203 177.494 177.300 -0.014 0.000 1.145 498 P CA 1.109 64.199 63.100 -0.016 0.000 0.795 498 P CB -0.006 31.685 31.700 -0.015 0.000 0.775 499 D N -1.184 119.207 120.400 -0.016 0.000 2.388 499 D HA 0.185 4.825 4.640 0.000 0.000 0.221 499 D C 0.465 176.754 176.300 -0.018 0.000 1.133 499 D CA -0.076 53.915 54.000 -0.016 0.000 0.831 499 D CB -0.023 40.768 40.800 -0.016 0.000 0.962 499 D HN 0.059 nan 8.370 nan 0.000 0.502 500 A N 2.133 124.942 122.820 -0.018 0.000 2.520 500 A HA 0.275 4.595 4.320 0.000 0.000 0.245 500 A C -2.079 175.494 177.584 -0.018 0.000 1.072 500 A CA -0.744 51.281 52.037 -0.020 0.000 0.761 500 A CB -0.120 18.868 19.000 -0.020 0.000 1.004 500 A HN -0.071 nan 8.150 nan 0.000 0.499 501 P HA 0.237 nan 4.420 nan 0.000 0.264 501 P C 1.121 178.413 177.300 -0.013 0.000 1.183 501 P CA 1.794 64.878 63.100 -0.026 0.000 0.763 501 P CB 0.572 32.246 31.700 -0.045 0.000 0.807 502 G N 1.791 110.587 108.800 -0.007 0.000 2.213 502 G HA2 -0.040 3.920 3.960 0.000 0.000 0.236 502 G HA3 -0.040 3.920 3.960 0.000 0.000 0.236 502 G C 0.727 175.636 174.900 0.016 0.000 0.991 502 G CA 0.163 45.267 45.100 0.007 0.000 0.629 502 G HN 0.983 nan 8.290 nan 0.000 0.517 503 G N 0.221 109.026 108.800 0.009 0.000 2.582 503 G HA2 -0.085 3.875 3.960 0.000 0.000 0.288 503 G HA3 -0.085 3.875 3.960 0.000 0.000 0.288 503 G C 0.885 175.807 174.900 0.036 0.000 1.247 503 G CA 1.140 46.249 45.100 0.015 0.000 0.972 503 G HN 1.769 nan 8.290 nan 0.000 0.557 504 M N -0.841 118.789 119.600 0.051 0.000 2.333 504 M HA -0.213 4.267 4.480 0.000 0.000 0.199 504 M C 1.467 177.825 176.300 0.097 0.000 0.376 504 M CA 0.654 56.017 55.300 0.106 0.000 0.440 504 M CB -1.440 31.277 32.600 0.195 0.000 1.506 504 M HN 0.505 nan 8.290 nan 0.000 0.889 505 I N 0.249 120.845 120.570 0.043 0.000 2.163 505 I HA -0.235 3.935 4.170 0.000 0.000 0.243 505 I C 2.427 178.549 176.117 0.008 0.000 1.085 505 I CA 1.813 63.119 61.300 0.011 0.000 1.347 505 I CB -0.908 37.089 38.000 -0.004 0.000 1.044 505 I HN 0.445 nan 8.210 nan 0.000 0.408 506 E N 0.176 120.395 120.200 0.032 0.000 2.047 506 E HA -0.225 4.125 4.350 0.000 0.000 0.191 506 E C 2.175 178.815 176.600 0.066 0.000 0.987 506 E CA 1.063 57.481 56.400 0.029 0.000 0.799 506 E CB -0.565 29.154 29.700 0.031 0.000 0.752 506 E HN 0.400 nan 8.360 nan 0.000 0.449 507 F N 2.435 122.347 119.950 -0.062 0.000 2.102 507 F HA -0.154 4.373 4.527 0.000 0.000 0.298 507 F C 2.309 178.053 175.800 -0.093 0.000 1.105 507 F CA 1.498 59.455 58.000 -0.072 0.000 1.239 507 F CB -0.161 38.807 39.000 -0.053 0.000 0.991 507 F HN -0.147 nan 8.300 nan 0.000 0.474 508 R N -0.165 120.223 120.500 -0.187 0.000 2.081 508 R HA -0.159 4.181 4.340 0.000 0.000 0.235 508 R C 2.507 178.643 176.300 -0.273 0.000 1.131 508 R CA 1.486 57.405 56.100 -0.303 0.000 0.960 508 R CB -0.560 29.651 30.300 -0.148 0.000 0.856 508 R HN 0.289 nan 8.270 nan 0.000 0.436 509 R N 0.400 120.792 120.500 -0.179 0.000 2.073 509 R HA -0.121 4.219 4.340 0.000 0.000 0.234 509 R C 1.892 178.078 176.300 -0.190 0.000 1.134 509 R CA 1.978 57.975 56.100 -0.171 0.000 0.952 509 R CB -0.282 29.949 30.300 -0.114 0.000 0.850 509 R HN 0.123 nan 8.270 nan 0.000 0.433 510 T N 1.665 116.115 114.554 -0.173 0.000 2.720 510 T HA -0.112 4.238 4.350 0.000 0.000 0.268 510 T C 1.792 176.324 174.700 -0.281 0.000 1.037 510 T CA 1.338 63.339 62.100 -0.166 0.000 1.144 510 T CB -0.102 68.719 68.868 -0.077 0.000 0.864 510 T HN 0.192 nan 8.240 nan 0.000 0.444 511 L N 1.172 122.110 121.223 -0.475 0.000 2.083 511 L HA -0.121 4.219 4.340 0.000 0.000 0.209 511 L C 3.100 179.593 176.870 -0.628 0.000 1.083 511 L CA 1.698 56.057 54.840 -0.801 0.000 0.752 511 L CB -1.216 40.204 42.059 -1.065 0.000 0.899 511 L HN 0.475 nan 8.230 nan 0.000 0.433 512 T N -1.783 112.583 114.554 -0.313 0.000 2.759 512 T HA -0.180 4.170 4.350 0.000 0.000 0.269 512 T C 1.820 176.564 174.700 0.073 0.000 1.042 512 T CA 1.084 63.134 62.100 -0.083 0.000 1.140 512 T CB -0.484 68.138 68.868 -0.411 0.000 0.864 512 T HN 0.233 nan 8.240 nan 0.000 0.455 513 L N 0.691 121.894 121.223 -0.034 0.000 2.072 513 L HA 0.019 4.359 4.340 0.000 0.000 0.205 513 L C 3.178 180.130 176.870 0.135 0.000 1.079 513 L CA 1.194 56.072 54.840 0.062 0.000 0.752 513 L CB -0.807 41.235 42.059 -0.029 0.000 0.906 513 L HN 0.302 nan 8.230 nan 0.000 0.436 514 S N -0.111 115.581 115.700 -0.014 0.000 2.368 514 S HA -0.094 4.376 4.470 0.000 0.000 0.225 514 S C 1.887 176.546 174.600 0.098 0.000 1.030 514 S CA 1.267 59.484 58.200 0.028 0.000 0.999 514 S CB -0.330 62.798 63.200 -0.120 0.000 0.844 514 S HN 0.274 nan 8.310 nan 0.000 0.459 515 F N 0.238 120.151 119.950 -0.062 0.000 2.134 515 F HA -0.133 4.394 4.527 0.000 0.000 0.299 515 F C 2.183 177.917 175.800 -0.111 0.000 1.097 515 F CA 0.876 58.669 58.000 -0.345 0.000 1.264 515 F CB -0.337 38.585 39.000 -0.130 0.000 1.001 515 F HN 0.198 nan 8.300 nan 0.000 0.479 516 F N 0.384 120.513 119.950 0.298 0.000 2.134 516 F HA -0.273 4.254 4.527 0.000 0.000 0.299 516 F C 2.157 178.209 175.800 0.421 0.000 1.097 516 F CA 1.156 59.386 58.000 0.383 0.000 1.264 516 F CB -0.773 38.427 39.000 0.334 0.000 1.001 516 F HN -0.049 nan 8.300 nan 0.000 0.479 517 F N 1.579 121.598 119.950 0.116 0.000 2.126 517 F HA -0.178 4.349 4.527 0.000 0.000 0.299 517 F C 2.252 178.078 175.800 0.044 0.000 1.096 517 F CA 1.866 59.887 58.000 0.034 0.000 1.255 517 F CB -0.717 38.313 39.000 0.050 0.000 0.997 517 F HN -0.107 nan 8.300 nan 0.000 0.479 518 K N -0.921 119.416 120.400 -0.106 0.000 2.057 518 K HA -0.213 4.107 4.320 0.000 0.000 0.207 518 K C 2.138 178.764 176.600 0.045 0.000 1.049 518 K CA 1.682 57.868 56.287 -0.169 0.000 0.931 518 K CB -0.734 31.601 32.500 -0.276 0.000 0.714 518 K HN 0.314 nan 8.250 nan 0.000 0.440 519 F N 1.120 121.068 119.950 -0.004 0.000 2.075 519 F HA -0.268 4.259 4.527 0.000 0.000 0.297 519 F C 2.249 178.065 175.800 0.028 0.000 1.113 519 F CA 1.255 59.316 58.000 0.102 0.000 1.218 519 F CB -0.856 38.218 39.000 0.122 0.000 0.984 519 F HN 0.042 nan 8.300 nan 0.000 0.472 520 Y N 0.830 120.904 120.300 -0.375 0.000 2.069 520 Y HA -0.303 4.247 4.550 0.000 0.000 0.278 520 Y C 2.196 178.050 175.900 -0.078 0.000 1.175 520 Y CA 2.426 60.384 58.100 -0.236 0.000 1.134 520 Y CB -0.769 37.424 38.460 -0.445 0.000 0.965 520 Y HN 0.143 nan 8.280 nan 0.000 0.498 521 L N -1.002 120.067 121.223 -0.257 0.000 2.046 521 L HA -0.233 4.107 4.340 0.000 0.000 0.208 521 L C 2.335 179.052 176.870 -0.256 0.000 1.077 521 L CA 1.853 56.503 54.840 -0.318 0.000 0.747 521 L CB -0.967 40.863 42.059 -0.381 0.000 0.896 521 L HN 0.255 nan 8.230 nan 0.000 0.432 522 T N -0.565 113.875 114.554 -0.191 0.000 2.746 522 T HA -0.141 4.209 4.350 0.000 0.000 0.267 522 T C 2.019 176.540 174.700 -0.298 0.000 1.039 522 T CA 1.148 63.156 62.100 -0.154 0.000 1.142 522 T CB -0.175 68.691 68.868 -0.003 0.000 0.866 522 T HN 0.051 nan 8.240 nan 0.000 0.444 523 V N 1.455 121.104 119.914 -0.440 0.000 2.343 523 V HA -0.108 4.012 4.120 0.000 0.000 0.247 523 V C 2.480 178.207 176.094 -0.610 0.000 1.051 523 V CA 1.378 63.268 62.300 -0.684 0.000 1.036 523 V CB -0.644 30.605 31.823 -0.956 0.000 0.654 523 V HN 0.438 nan 8.190 nan 0.000 0.451 524 L N -0.179 120.800 121.223 -0.408 0.000 2.042 524 L HA -0.238 4.102 4.340 0.000 0.000 0.210 524 L C 2.635 179.337 176.870 -0.281 0.000 1.076 524 L CA 1.986 56.639 54.840 -0.311 0.000 0.749 524 L CB -0.610 41.282 42.059 -0.279 0.000 0.893 524 L HN 0.314 nan 8.230 nan 0.000 0.432 525 K N 0.605 120.850 120.400 -0.258 0.000 2.097 525 K HA -0.200 4.120 4.320 0.000 0.000 0.206 525 K C 2.064 178.527 176.600 -0.227 0.000 1.049 525 K CA 1.420 57.590 56.287 -0.195 0.000 0.933 525 K CB 0.088 32.501 32.500 -0.146 0.000 0.717 525 K HN 0.239 nan 8.250 nan 0.000 0.442 526 K N 0.338 120.525 120.400 -0.356 0.000 2.217 526 K HA -0.027 4.293 4.320 0.000 0.000 0.202 526 K C 1.968 178.293 176.600 -0.459 0.000 1.051 526 K CA 0.699 56.726 56.287 -0.432 0.000 0.952 526 K CB 0.091 32.159 32.500 -0.719 0.000 0.736 526 K HN 0.154 nan 8.250 nan 0.000 0.453 527 L N 0.395 121.317 121.223 -0.502 0.000 2.341 527 L HA 0.029 4.369 4.340 0.000 0.000 0.214 527 L C 1.472 178.232 176.870 -0.184 0.000 1.115 527 L CA -0.172 54.471 54.840 -0.328 0.000 0.820 527 L CB -0.450 41.373 42.059 -0.393 0.000 0.944 527 L HN 0.157 nan 8.230 nan 0.000 0.452 528 G N 0.000 108.696 108.800 -0.174 0.000 5.446 528 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 528 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 528 G CA 0.000 45.034 45.100 -0.110 0.000 0.502 528 G HN 0.000 nan 8.290 nan 0.000 0.925