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 2q5s_1_A DATA FIRST_RESID 208 DATA SEQUENCE SADLRALAKH LYDSYIKSFP LTKAKARAIL TGKTTDKSPF VIYDMNSLMM DATA SEQUENCE GEDXXXXXXX XXXXXXXKEV AIRIFQGCQF RSVEAVQEIT EYAKSIPGFV DATA SEQUENCE NLDLNDQVTL LKYGVHEIIY TMLASLMNKD GVLISEGQGF MTREFLKSLR DATA SEQUENCE KPFGDFMEPK FEFAVKFNAL ELDDSDLAIF IAVIILSGDR PGLLNVKPIE DATA SEQUENCE DIQDNLLQAL ELQLKLNHPE SSQLFAKLLQ KMTDLRQIVT EHVQLLQVIK DATA SEQUENCE KTETDMSLHP LLQEIYKDLY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 208 S HA 0.000 nan 4.470 nan 0.000 0.327 208 S C 0.000 174.600 174.600 -0.000 0.000 1.055 208 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 208 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 209 A N 2.079 124.901 122.820 0.003 0.000 2.285 209 A HA 0.609 4.925 4.320 -0.008 0.000 0.310 209 A C -1.308 176.281 177.584 0.008 0.000 1.266 209 A CA -0.101 51.939 52.037 0.005 0.000 0.832 209 A CB 0.656 19.659 19.000 0.004 0.000 1.163 209 A HN 0.251 nan 8.150 nan 0.000 0.499 210 D N 3.520 123.925 120.400 0.009 0.000 2.485 210 D HA 0.321 4.956 4.640 -0.008 0.000 0.221 210 D C 0.717 177.028 176.300 0.018 0.000 1.112 210 D CA -0.275 53.732 54.000 0.011 0.000 0.911 210 D CB 0.358 41.164 40.800 0.008 0.000 1.019 210 D HN 0.436 nan 8.370 nan 0.000 0.516 211 L N 2.665 123.898 121.223 0.016 0.000 2.217 211 L HA -0.012 4.323 4.340 -0.008 0.000 0.211 211 L C 2.269 179.156 176.870 0.030 0.000 1.107 211 L CA 0.371 55.223 54.840 0.020 0.000 0.783 211 L CB -0.119 41.943 42.059 0.005 0.000 0.919 211 L HN 0.197 nan 8.230 nan 0.000 0.442 212 R N 0.401 120.916 120.500 0.025 0.000 2.093 212 R HA 0.038 4.374 4.340 -0.008 0.000 0.224 212 R C 2.320 178.653 176.300 0.055 0.000 1.101 212 R CA 1.259 57.378 56.100 0.033 0.000 0.979 212 R CB -0.866 29.447 30.300 0.022 0.000 0.877 212 R HN 0.290 nan 8.270 nan 0.000 0.441 213 A N 1.320 124.170 122.820 0.051 0.000 1.898 213 A HA -0.130 4.185 4.320 -0.008 0.000 0.216 213 A C 2.165 179.810 177.584 0.102 0.000 1.181 213 A CA 1.107 53.184 52.037 0.066 0.000 0.620 213 A CB -0.527 18.497 19.000 0.039 0.000 0.819 213 A HN 0.210 nan 8.150 nan 0.000 0.442 214 L N -0.075 121.200 121.223 0.087 0.000 2.017 214 L HA -0.071 4.264 4.340 -0.008 0.000 0.208 214 L C 2.659 179.626 176.870 0.162 0.000 1.073 214 L CA 2.276 57.189 54.840 0.121 0.000 0.745 214 L CB -0.950 41.159 42.059 0.083 0.000 0.894 214 L HN 0.347 nan 8.230 nan 0.000 0.432 215 A N -0.485 122.406 122.820 0.118 0.000 1.892 215 A HA -0.305 4.011 4.320 -0.008 0.000 0.218 215 A C 2.395 180.076 177.584 0.161 0.000 1.188 215 A CA 2.277 54.383 52.037 0.114 0.000 0.631 215 A CB -0.699 18.339 19.000 0.063 0.000 0.822 215 A HN 0.457 nan 8.150 nan 0.000 0.447 216 K N -0.770 119.730 120.400 0.167 0.000 2.057 216 K HA -0.161 4.155 4.320 -0.008 0.000 0.206 216 K C 1.902 178.630 176.600 0.213 0.000 1.050 216 K CA 1.940 58.349 56.287 0.204 0.000 0.935 216 K CB -0.569 32.023 32.500 0.154 0.000 0.715 216 K HN 0.688 nan 8.250 nan 0.000 0.439 217 H N 0.040 119.179 119.070 0.115 0.000 2.319 217 H HA -0.067 4.485 4.556 -0.007 0.000 0.299 217 H C 1.655 177.074 175.328 0.152 0.000 1.092 217 H CA 2.332 58.441 56.048 0.101 0.000 1.302 217 H CB -0.184 29.618 29.762 0.065 0.000 1.373 217 H HN 0.169 nan 8.280 nan 0.000 0.497 218 L N -0.913 120.374 121.223 0.107 0.000 2.046 218 L HA -0.193 4.142 4.340 -0.008 0.000 0.208 218 L C 2.309 179.375 176.870 0.327 0.000 1.077 218 L CA 1.344 56.288 54.840 0.173 0.000 0.747 218 L CB -0.663 41.554 42.059 0.264 0.000 0.896 218 L HN 0.339 nan 8.230 nan 0.000 0.432 219 Y N 1.457 121.817 120.300 0.099 0.000 2.128 219 Y HA -0.297 4.245 4.550 -0.015 0.000 0.284 219 Y C 2.346 178.325 175.900 0.132 0.000 1.154 219 Y CA 1.538 59.676 58.100 0.063 0.000 1.149 219 Y CB -0.510 37.956 38.460 0.011 0.000 0.976 219 Y HN 0.257 nan 8.280 nan 0.000 0.505 220 D N -0.864 119.554 120.400 0.029 0.000 2.117 220 D HA -0.143 4.492 4.640 -0.008 0.000 0.197 220 D C 2.360 178.654 176.300 -0.010 0.000 0.987 220 D CA 1.695 55.648 54.000 -0.079 0.000 0.829 220 D CB -0.281 40.489 40.800 -0.051 0.000 0.961 220 D HN 0.317 nan 8.370 nan 0.000 0.460 221 S N -0.176 115.527 115.700 0.004 0.000 2.383 221 S HA -0.164 4.301 4.470 -0.008 0.000 0.227 221 S C 1.855 176.608 174.600 0.256 0.000 1.026 221 S CA 0.512 58.742 58.200 0.051 0.000 0.981 221 S CB -0.447 62.696 63.200 -0.094 0.000 0.818 221 S HN 0.398 nan 8.310 nan 0.000 0.472 222 Y N 2.263 122.722 120.300 0.266 0.000 2.128 222 Y HA -0.181 4.363 4.550 -0.010 0.000 0.284 222 Y C 1.953 177.933 175.900 0.135 0.000 1.154 222 Y CA 1.359 59.551 58.100 0.154 0.000 1.149 222 Y CB -0.223 38.325 38.460 0.147 0.000 0.976 222 Y HN 0.102 nan 8.280 nan 0.000 0.505 223 I N 1.273 122.020 120.570 0.295 0.000 2.226 223 I HA -0.292 3.873 4.170 -0.008 0.000 0.245 223 I C 2.412 178.520 176.117 -0.015 0.000 1.100 223 I CA 1.674 63.034 61.300 0.101 0.000 1.374 223 I CB -1.413 36.558 38.000 -0.048 0.000 1.057 223 I HN 0.333 nan 8.210 nan 0.000 0.413 224 K N 0.853 121.232 120.400 -0.035 0.000 2.063 224 K HA -0.151 4.164 4.320 -0.008 0.000 0.208 224 K C 2.124 178.631 176.600 -0.154 0.000 1.048 224 K CA 1.930 58.172 56.287 -0.075 0.000 0.928 224 K CB 0.139 32.604 32.500 -0.059 0.000 0.713 224 K HN 0.193 nan 8.250 nan 0.000 0.442 225 S N -0.314 115.220 115.700 -0.276 0.000 2.446 225 S HA 0.082 4.547 4.470 -0.008 0.000 0.225 225 S C -0.057 174.123 174.600 -0.700 0.000 1.016 225 S CA 0.317 58.187 58.200 -0.550 0.000 0.943 225 S CB 0.064 62.780 63.200 -0.806 0.000 0.786 225 S HN 0.135 nan 8.310 nan 0.000 0.508 226 F N 2.054 121.850 119.950 -0.257 0.000 2.402 226 F HA 0.404 4.926 4.527 -0.009 0.000 0.355 226 F C -1.708 173.967 175.800 -0.209 0.000 1.123 226 F CA -2.519 55.298 58.000 -0.304 0.000 1.021 226 F CB 1.209 39.874 39.000 -0.559 0.000 1.160 226 F HN -0.092 nan 8.300 nan 0.000 0.451 227 P HA -0.023 nan 4.420 nan 0.000 0.225 227 P C -0.015 177.289 177.300 0.006 0.000 1.156 227 P CA 0.773 63.868 63.100 -0.007 0.000 0.787 227 P CB 0.874 32.564 31.700 -0.017 0.000 0.802 228 L N 1.473 122.700 121.223 0.007 0.000 2.324 228 L HA 0.360 4.695 4.340 -0.008 0.000 0.274 228 L C 0.135 177.009 176.870 0.007 0.000 1.012 228 L CA -0.639 54.206 54.840 0.007 0.000 0.859 228 L CB 0.891 42.949 42.059 -0.002 0.000 1.224 228 L HN -0.138 nan 8.230 nan 0.000 0.429 229 T N 0.072 114.657 114.554 0.052 0.000 2.849 229 T HA 0.213 4.558 4.350 -0.008 0.000 0.284 229 T C 1.111 175.877 174.700 0.110 0.000 1.004 229 T CA -0.284 61.888 62.100 0.121 0.000 1.021 229 T CB 1.030 70.021 68.868 0.205 0.000 1.013 229 T HN 0.648 nan 8.240 nan 0.000 0.527 230 K N 0.551 121.042 120.400 0.152 0.000 2.057 230 K HA -0.107 4.208 4.320 -0.008 0.000 0.207 230 K C 2.476 179.128 176.600 0.087 0.000 1.049 230 K CA 1.291 57.643 56.287 0.108 0.000 0.931 230 K CB -0.887 31.680 32.500 0.111 0.000 0.714 230 K HN 0.738 nan 8.250 nan 0.000 0.440 231 A N 1.622 124.503 122.820 0.102 0.000 1.892 231 A HA -0.259 4.056 4.320 -0.008 0.000 0.218 231 A C 2.077 179.697 177.584 0.059 0.000 1.188 231 A CA 2.087 54.170 52.037 0.077 0.000 0.631 231 A CB -0.568 18.488 19.000 0.093 0.000 0.822 231 A HN 0.422 nan 8.150 nan 0.000 0.447 232 K N -0.586 119.853 120.400 0.064 0.000 2.057 232 K HA -0.021 4.295 4.320 -0.008 0.000 0.206 232 K C 2.205 178.827 176.600 0.037 0.000 1.050 232 K CA 1.132 57.447 56.287 0.045 0.000 0.935 232 K CB -0.355 32.172 32.500 0.044 0.000 0.715 232 K HN 0.354 nan 8.250 nan 0.000 0.439 233 A N 1.775 124.622 122.820 0.044 0.000 1.883 233 A HA -0.184 4.131 4.320 -0.008 0.000 0.217 233 A C 2.098 179.705 177.584 0.037 0.000 1.186 233 A CA 1.420 53.482 52.037 0.042 0.000 0.624 233 A CB -0.489 18.541 19.000 0.050 0.000 0.822 233 A HN 0.233 nan 8.150 nan 0.000 0.444 234 R N -0.550 119.972 120.500 0.037 0.000 2.075 234 R HA -0.012 4.323 4.340 -0.008 0.000 0.232 234 R C 2.431 178.737 176.300 0.009 0.000 1.126 234 R CA 1.362 57.477 56.100 0.025 0.000 0.963 234 R CB -1.266 29.049 30.300 0.025 0.000 0.858 234 R HN 0.539 nan 8.270 nan 0.000 0.435 235 A N 1.100 123.927 122.820 0.013 0.000 1.933 235 A HA -0.120 4.195 4.320 -0.008 0.000 0.218 235 A C 2.295 179.874 177.584 -0.008 0.000 1.175 235 A CA 1.183 53.222 52.037 0.004 0.000 0.628 235 A CB -0.458 18.548 19.000 0.011 0.000 0.814 235 A HN 0.194 nan 8.150 nan 0.000 0.444 236 I N -0.588 119.979 120.570 -0.005 0.000 2.163 236 I HA -0.232 3.934 4.170 -0.008 0.000 0.240 236 I C 2.288 178.374 176.117 -0.053 0.000 1.081 236 I CA 1.126 62.414 61.300 -0.020 0.000 1.353 236 I CB -0.378 37.618 38.000 -0.006 0.000 1.054 236 I HN 0.247 nan 8.210 nan 0.000 0.407 237 L N 0.320 121.517 121.223 -0.045 0.000 2.187 237 L HA -0.177 4.158 4.340 -0.008 0.000 0.213 237 L C 2.194 179.000 176.870 -0.106 0.000 1.100 237 L CA 1.739 56.524 54.840 -0.092 0.000 0.765 237 L CB -0.761 41.284 42.059 -0.024 0.000 0.904 237 L HN 0.460 nan 8.230 nan 0.000 0.437 238 T N -4.341 110.175 114.554 -0.063 0.000 3.134 238 T HA 0.336 4.681 4.350 -0.008 0.000 0.260 238 T C 1.247 175.915 174.700 -0.052 0.000 1.027 238 T CA 0.226 62.292 62.100 -0.056 0.000 0.913 238 T CB 0.632 69.481 68.868 -0.033 0.000 1.046 238 T HN 0.380 nan 8.240 nan 0.000 0.553 239 G N 2.272 111.038 108.800 -0.058 0.000 2.198 239 G HA2 -0.244 3.711 3.960 -0.008 0.000 0.260 239 G HA3 -0.244 3.711 3.960 -0.008 0.000 0.260 239 G C -0.020 174.862 174.900 -0.029 0.000 1.025 239 G CA -0.204 44.867 45.100 -0.048 0.000 0.769 239 G HN 0.576 nan 8.290 nan 0.000 0.507 240 K N 0.470 120.856 120.400 -0.022 0.000 2.355 240 K HA 0.306 4.621 4.320 -0.008 0.000 0.270 240 K C 1.776 178.371 176.600 -0.008 0.000 1.003 240 K CA 0.501 56.780 56.287 -0.013 0.000 0.957 240 K CB 0.615 33.110 32.500 -0.007 0.000 0.939 240 K HN 0.480 nan 8.250 nan 0.000 0.482 241 T N -2.921 111.630 114.554 -0.005 0.000 3.148 241 T HA -0.077 4.269 4.350 -0.008 0.000 0.253 241 T C 1.363 176.064 174.700 0.002 0.000 1.134 241 T CA 0.855 62.953 62.100 -0.002 0.000 1.051 241 T CB -0.419 68.448 68.868 -0.002 0.000 0.959 241 T HN 0.596 nan 8.240 nan 0.000 0.525 242 T N -1.399 113.157 114.554 0.003 0.000 3.035 242 T HA 0.104 4.450 4.350 -0.008 0.000 0.268 242 T C 0.360 175.065 174.700 0.009 0.000 1.109 242 T CA 0.243 62.348 62.100 0.007 0.000 1.119 242 T CB -0.053 68.821 68.868 0.010 0.000 0.900 242 T HN 0.426 nan 8.240 nan 0.000 0.503 243 D N -0.107 120.297 120.400 0.007 0.000 2.579 243 D HA 0.388 5.023 4.640 -0.008 0.000 0.257 243 D C -0.878 175.426 176.300 0.007 0.000 1.176 243 D CA -0.731 53.274 54.000 0.009 0.000 0.914 243 D CB 2.362 43.167 40.800 0.008 0.000 1.431 243 D HN 0.071 nan 8.370 nan 0.000 0.454 244 K N 0.253 120.661 120.400 0.013 0.000 2.118 244 K HA 0.396 4.712 4.320 -0.008 0.000 0.267 244 K C -0.187 176.417 176.600 0.007 0.000 0.991 244 K CA -0.417 55.880 56.287 0.016 0.000 0.916 244 K CB 1.333 33.853 32.500 0.032 0.000 1.041 244 K HN 0.198 nan 8.250 nan 0.000 0.455 245 S N 3.199 118.903 115.700 0.005 0.000 2.565 245 S HA 0.217 4.682 4.470 -0.008 0.000 0.276 245 S C -2.053 172.548 174.600 0.002 0.000 1.326 245 S CA -1.054 57.139 58.200 -0.012 0.000 1.045 245 S CB 0.530 63.723 63.200 -0.011 0.000 0.918 245 S HN 0.459 nan 8.310 nan 0.000 0.505 246 P HA 0.325 nan 4.420 nan 0.000 0.281 246 P C -0.634 176.662 177.300 -0.006 0.000 1.249 246 P CA -0.789 62.265 63.100 -0.077 0.000 0.810 246 P CB 0.336 31.952 31.700 -0.141 0.000 1.008 247 F N 0.335 120.337 119.950 0.086 0.000 2.471 247 F HA 0.426 4.950 4.527 -0.005 0.000 0.353 247 F C -0.370 175.519 175.800 0.148 0.000 1.113 247 F CA -0.907 57.149 58.000 0.094 0.000 1.262 247 F CB -0.023 39.021 39.000 0.074 0.000 1.146 247 F HN -0.044 nan 8.300 nan 0.000 0.578 248 V N 5.734 125.835 119.914 0.312 0.000 2.384 248 V HA 0.345 4.460 4.120 -0.008 0.000 0.287 248 V C 0.177 176.483 176.094 0.354 0.000 1.020 248 V CA -0.821 61.662 62.300 0.305 0.000 0.850 248 V CB 1.342 33.334 31.823 0.282 0.000 0.987 248 V HN 0.729 nan 8.190 nan 0.000 0.436 249 I N 6.111 126.826 120.570 0.241 0.000 2.312 249 I HA 0.314 4.479 4.170 -0.008 0.000 0.290 249 I C 0.288 176.372 176.117 -0.056 0.000 1.008 249 I CA -0.174 61.138 61.300 0.020 0.000 1.226 249 I CB 0.731 38.736 38.000 0.008 0.000 1.371 249 I HN 0.901 nan 8.210 nan 0.000 0.468 250 Y N 3.388 123.511 120.300 -0.295 0.000 2.515 250 Y HA 0.371 4.916 4.550 -0.008 0.000 0.267 250 Y C -0.406 175.323 175.900 -0.285 0.000 1.058 250 Y CA -0.744 57.243 58.100 -0.189 0.000 1.231 250 Y CB 0.343 38.788 38.460 -0.024 0.000 1.350 250 Y HN 0.503 nan 8.280 nan 0.000 0.554 251 D N -1.090 118.680 120.400 -1.050 0.000 2.692 251 D HA 0.148 4.783 4.640 -0.008 0.000 0.303 251 D C 0.458 176.342 176.300 -0.693 0.000 1.278 251 D CA -0.673 52.935 54.000 -0.653 0.000 0.852 251 D CB 0.702 41.298 40.800 -0.340 0.000 1.375 251 D HN -0.029 nan 8.370 nan 0.000 0.453 252 M N 0.521 120.021 119.600 -0.166 0.000 2.149 252 M HA -0.086 4.389 4.480 -0.008 0.000 0.261 252 M C 1.217 177.425 176.300 -0.152 0.000 1.064 252 M CA 1.679 56.954 55.300 -0.042 0.000 1.102 252 M CB -0.784 31.866 32.600 0.083 0.000 1.369 252 M HN 0.400 nan 8.290 nan 0.000 0.408 253 N N -0.244 118.339 118.700 -0.194 0.000 2.025 253 N HA -0.163 4.572 4.740 -0.008 0.000 0.194 253 N C 1.772 177.151 175.510 -0.218 0.000 1.044 253 N CA 2.146 55.092 53.050 -0.173 0.000 0.851 253 N CB -1.192 37.203 38.487 -0.154 0.000 1.036 253 N HN 0.541 nan 8.380 nan 0.000 0.422 254 S N 0.677 116.146 115.700 -0.385 0.000 2.423 254 S HA -0.042 4.423 4.470 -0.008 0.000 0.231 254 S C 1.988 176.451 174.600 -0.230 0.000 1.014 254 S CA 0.527 58.539 58.200 -0.314 0.000 0.965 254 S CB -0.604 62.294 63.200 -0.503 0.000 0.785 254 S HN 0.280 nan 8.310 nan 0.000 0.495 255 L N 1.230 122.263 121.223 -0.317 0.000 2.012 255 L HA -0.028 4.308 4.340 -0.008 0.000 0.210 255 L C 2.421 179.252 176.870 -0.065 0.000 1.073 255 L CA 1.898 56.634 54.840 -0.173 0.000 0.748 255 L CB -0.656 41.319 42.059 -0.140 0.000 0.891 255 L HN 0.192 nan 8.230 nan 0.000 0.431 256 M N -1.274 118.284 119.600 -0.070 0.000 2.159 256 M HA -0.203 4.273 4.480 -0.008 0.000 0.263 256 M C 2.364 178.631 176.300 -0.056 0.000 1.063 256 M CA 1.865 57.141 55.300 -0.041 0.000 1.110 256 M CB -1.109 31.470 32.600 -0.035 0.000 1.374 256 M HN 0.386 nan 8.290 nan 0.000 0.411 257 M N -0.693 118.862 119.600 -0.074 0.000 2.349 257 M HA -0.000 4.475 4.480 -0.008 0.000 0.266 257 M C 2.126 178.343 176.300 -0.139 0.000 1.076 257 M CA 0.984 56.233 55.300 -0.084 0.000 1.126 257 M CB -0.509 32.052 32.600 -0.064 0.000 1.392 257 M HN 0.384 nan 8.290 nan 0.000 0.440 258 G N 0.140 108.865 108.800 -0.126 0.000 2.402 258 G HA2 -0.118 3.837 3.960 -0.008 0.000 0.216 258 G HA3 -0.118 3.837 3.960 -0.008 0.000 0.216 258 G C 0.369 175.143 174.900 -0.210 0.000 1.162 258 G CA 0.176 45.146 45.100 -0.216 0.000 0.777 258 G HN 0.414 nan 8.290 nan 0.000 0.539 259 E N 1.474 121.631 120.200 -0.071 0.000 2.366 259 E HA 0.465 4.811 4.350 -0.008 0.000 0.266 259 E C 0.169 176.727 176.600 -0.069 0.000 1.015 259 E CA 0.686 57.067 56.400 -0.033 0.000 0.906 259 E CB 0.251 29.957 29.700 0.010 0.000 0.979 259 E HN 0.470 nan 8.360 nan 0.000 0.443 276 E N 1.415 121.611 120.200 -0.007 0.000 2.200 276 E HA 0.368 4.713 4.350 -0.008 0.000 0.283 276 E C 1.254 177.838 176.600 -0.027 0.000 1.015 276 E CA 0.223 56.617 56.400 -0.010 0.000 0.819 276 E CB 1.843 31.536 29.700 -0.013 0.000 1.081 276 E HN 0.445 nan 8.360 nan 0.000 0.397 277 V N 3.910 123.825 119.914 0.002 0.000 2.332 277 V HA -0.260 3.855 4.120 -0.008 0.000 0.248 277 V C 1.831 177.904 176.094 -0.035 0.000 1.055 277 V CA 2.444 64.759 62.300 0.024 0.000 1.038 277 V CB -0.735 31.148 31.823 0.099 0.000 0.651 277 V HN 0.768 nan 8.190 nan 0.000 0.450 278 A N 0.759 123.516 122.820 -0.106 0.000 1.865 278 A HA -0.140 4.176 4.320 -0.008 0.000 0.217 278 A C 2.234 179.462 177.584 -0.595 0.000 1.191 278 A CA 2.436 54.316 52.037 -0.263 0.000 0.623 278 A CB -0.779 18.096 19.000 -0.208 0.000 0.826 278 A HN 0.656 nan 8.150 nan 0.000 0.444 279 I N -1.324 118.885 120.570 -0.602 0.000 2.226 279 I HA -0.239 3.926 4.170 -0.008 0.000 0.245 279 I C 2.731 178.741 176.117 -0.179 0.000 1.100 279 I CA 1.710 62.696 61.300 -0.525 0.000 1.374 279 I CB -0.356 37.491 38.000 -0.256 0.000 1.057 279 I HN 0.349 nan 8.210 nan 0.000 0.413 280 R N 1.183 121.627 120.500 -0.093 0.000 2.120 280 R HA -0.122 4.213 4.340 -0.008 0.000 0.234 280 R C 2.256 178.584 176.300 0.047 0.000 1.123 280 R CA 1.317 57.416 56.100 -0.001 0.000 0.975 280 R CB -0.081 30.228 30.300 0.016 0.000 0.866 280 R HN 0.316 nan 8.270 nan 0.000 0.446 281 I N -0.397 120.205 120.570 0.053 0.000 2.193 281 I HA -0.239 3.927 4.170 -0.008 0.000 0.240 281 I C 2.012 178.224 176.117 0.159 0.000 1.084 281 I CA 0.954 62.340 61.300 0.142 0.000 1.365 281 I CB -0.336 37.782 38.000 0.197 0.000 1.064 281 I HN 0.144 nan 8.210 nan 0.000 0.410 282 F N 1.783 121.670 119.950 -0.105 0.000 2.120 282 F HA -0.312 4.211 4.527 -0.007 0.000 0.300 282 F C 2.619 178.378 175.800 -0.067 0.000 1.095 282 F CA 1.873 59.727 58.000 -0.243 0.000 1.249 282 F CB -0.317 38.346 39.000 -0.562 0.000 0.995 282 F HN 0.068 nan 8.300 nan 0.000 0.480 283 Q N -0.272 119.551 119.800 0.038 0.000 2.119 283 Q HA -0.110 4.225 4.340 -0.008 0.000 0.201 283 Q C 2.538 178.579 176.000 0.068 0.000 0.972 283 Q CA 1.159 56.981 55.803 0.033 0.000 0.847 283 Q CB -0.740 28.048 28.738 0.082 0.000 0.903 283 Q HN 0.611 nan 8.270 nan 0.000 0.433 284 G N 0.424 109.287 108.800 0.105 0.000 2.418 284 G HA2 -0.315 3.640 3.960 -0.008 0.000 0.217 284 G HA3 -0.315 3.640 3.960 -0.008 0.000 0.217 284 G C 1.581 176.547 174.900 0.110 0.000 1.158 284 G CA 0.920 46.131 45.100 0.184 0.000 0.771 284 G HN 0.442 nan 8.290 nan 0.000 0.545 285 C N 0.132 119.452 119.300 0.034 0.000 2.429 285 C HA -0.033 4.422 4.460 -0.008 0.000 0.277 285 C C 2.988 177.936 174.990 -0.070 0.000 1.262 285 C CA 1.451 60.461 59.018 -0.013 0.000 1.733 285 C CB -0.760 27.007 27.740 0.044 0.000 2.010 285 C HN 0.500 nan 8.230 nan 0.000 0.483 286 Q N -0.499 119.229 119.800 -0.119 0.000 2.119 286 Q HA -0.161 4.174 4.340 -0.008 0.000 0.201 286 Q C 2.011 178.035 176.000 0.041 0.000 0.972 286 Q CA 1.526 57.295 55.803 -0.057 0.000 0.847 286 Q CB -0.767 27.916 28.738 -0.092 0.000 0.903 286 Q HN 0.841 nan 8.270 nan 0.000 0.433 287 F N 2.197 122.114 119.950 -0.056 0.000 2.134 287 F HA -0.167 4.356 4.527 -0.006 0.000 0.299 287 F C 2.323 178.077 175.800 -0.077 0.000 1.097 287 F CA 1.485 59.456 58.000 -0.049 0.000 1.264 287 F CB -0.266 38.733 39.000 -0.002 0.000 1.001 287 F HN -0.104 nan 8.300 nan 0.000 0.479 288 R N 0.524 120.739 120.500 -0.476 0.000 2.115 288 R HA -0.063 4.272 4.340 -0.008 0.000 0.230 288 R C 2.239 178.354 176.300 -0.308 0.000 1.111 288 R CA 1.655 57.438 56.100 -0.529 0.000 0.976 288 R CB -0.922 29.170 30.300 -0.346 0.000 0.870 288 R HN 0.293 nan 8.270 nan 0.000 0.445 289 S N -0.629 114.945 115.700 -0.210 0.000 2.399 289 S HA -0.082 4.383 4.470 -0.008 0.000 0.231 289 S C 1.791 176.258 174.600 -0.222 0.000 1.022 289 S CA 1.214 59.298 58.200 -0.193 0.000 0.983 289 S CB -0.134 62.993 63.200 -0.121 0.000 0.803 289 S HN 0.143 nan 8.310 nan 0.000 0.480 290 V N 1.776 121.554 119.914 -0.226 0.000 2.307 290 V HA -0.173 3.943 4.120 -0.008 0.000 0.245 290 V C 2.284 178.244 176.094 -0.224 0.000 1.045 290 V CA 1.613 63.736 62.300 -0.295 0.000 1.024 290 V CB -0.640 30.865 31.823 -0.531 0.000 0.651 290 V HN 0.484 nan 8.190 nan 0.000 0.449 291 E N 0.410 120.486 120.200 -0.207 0.000 2.085 291 E HA -0.233 4.113 4.350 -0.008 0.000 0.194 291 E C 2.344 178.860 176.600 -0.140 0.000 0.994 291 E CA 1.396 57.699 56.400 -0.162 0.000 0.801 291 E CB -0.376 29.201 29.700 -0.206 0.000 0.743 291 E HN 0.598 nan 8.360 nan 0.000 0.453 292 A N 0.949 123.673 122.820 -0.159 0.000 1.908 292 A HA -0.178 4.137 4.320 -0.008 0.000 0.218 292 A C 2.523 180.040 177.584 -0.112 0.000 1.181 292 A CA 1.373 53.339 52.037 -0.119 0.000 0.627 292 A CB -0.788 18.111 19.000 -0.168 0.000 0.818 292 A HN 0.132 nan 8.150 nan 0.000 0.445 293 V N 0.023 119.834 119.914 -0.172 0.000 2.332 293 V HA -0.370 3.746 4.120 -0.008 0.000 0.248 293 V C 2.677 178.705 176.094 -0.109 0.000 1.055 293 V CA 2.425 64.626 62.300 -0.165 0.000 1.038 293 V CB -0.990 30.714 31.823 -0.199 0.000 0.651 293 V HN 0.677 nan 8.190 nan 0.000 0.450 294 Q N -0.333 119.406 119.800 -0.103 0.000 2.050 294 Q HA -0.262 4.074 4.340 -0.008 0.000 0.202 294 Q C 2.285 178.223 176.000 -0.103 0.000 0.980 294 Q CA 2.037 57.790 55.803 -0.084 0.000 0.840 294 Q CB -0.242 28.453 28.738 -0.072 0.000 0.898 294 Q HN 0.709 nan 8.270 nan 0.000 0.424 295 E N 0.586 120.716 120.200 -0.117 0.000 2.051 295 E HA -0.181 4.165 4.350 -0.008 0.000 0.192 295 E C 1.967 178.410 176.600 -0.262 0.000 0.991 295 E CA 1.074 57.339 56.400 -0.226 0.000 0.799 295 E CB -0.140 29.463 29.700 -0.162 0.000 0.748 295 E HN 0.345 nan 8.360 nan 0.000 0.449 296 I N 0.941 121.502 120.570 -0.014 0.000 2.286 296 I HA -0.252 3.913 4.170 -0.008 0.000 0.248 296 I C 2.333 178.445 176.117 -0.008 0.000 1.115 296 I CA 1.098 62.457 61.300 0.098 0.000 1.392 296 I CB -0.337 37.715 38.000 0.087 0.000 1.065 296 I HN 0.103 nan 8.210 nan 0.000 0.418 297 T N -0.163 114.352 114.554 -0.065 0.000 2.777 297 T HA -0.220 4.125 4.350 -0.008 0.000 0.266 297 T C 1.817 176.461 174.700 -0.093 0.000 1.040 297 T CA 1.498 63.552 62.100 -0.077 0.000 1.141 297 T CB -0.233 68.612 68.868 -0.040 0.000 0.868 297 T HN 0.442 nan 8.240 nan 0.000 0.444 298 E N -0.107 120.031 120.200 -0.102 0.000 2.058 298 E HA -0.223 4.123 4.350 -0.008 0.000 0.194 298 E C 2.045 178.573 176.600 -0.121 0.000 0.997 298 E CA 1.218 57.551 56.400 -0.113 0.000 0.801 298 E CB -0.265 29.346 29.700 -0.147 0.000 0.746 298 E HN 0.590 nan 8.360 nan 0.000 0.450 299 Y N 0.847 120.972 120.300 -0.291 0.000 2.128 299 Y HA -0.218 4.328 4.550 -0.006 0.000 0.284 299 Y C 2.140 177.933 175.900 -0.179 0.000 1.154 299 Y CA 1.828 59.784 58.100 -0.241 0.000 1.149 299 Y CB -0.778 37.550 38.460 -0.221 0.000 0.976 299 Y HN 0.150 nan 8.280 nan 0.000 0.505 300 A N 0.439 123.064 122.820 -0.325 0.000 1.948 300 A HA -0.274 4.042 4.320 -0.008 0.000 0.220 300 A C 2.202 179.430 177.584 -0.593 0.000 1.177 300 A CA 2.205 53.834 52.037 -0.680 0.000 0.636 300 A CB -0.685 17.738 19.000 -0.961 0.000 0.815 300 A HN 0.569 nan 8.150 nan 0.000 0.449 301 K N -0.167 120.077 120.400 -0.260 0.000 2.209 301 K HA -0.050 4.266 4.320 -0.008 0.000 0.204 301 K C 1.905 178.494 176.600 -0.018 0.000 1.048 301 K CA 1.297 57.585 56.287 0.001 0.000 0.940 301 K CB -0.125 32.390 32.500 0.025 0.000 0.729 301 K HN 0.394 nan 8.250 nan 0.000 0.451 302 S N 0.697 116.311 115.700 -0.142 0.000 2.527 302 S HA 0.106 4.571 4.470 -0.008 0.000 0.222 302 S C 0.600 175.204 174.600 0.006 0.000 0.985 302 S CA 0.133 58.298 58.200 -0.058 0.000 0.921 302 S CB -0.013 63.076 63.200 -0.186 0.000 0.772 302 S HN 0.162 nan 8.310 nan 0.000 0.529 303 I N 3.405 123.887 120.570 -0.148 0.000 2.436 303 I HA 0.151 4.316 4.170 -0.008 0.000 0.289 303 I C -2.518 173.645 176.117 0.077 0.000 1.083 303 I CA -2.260 59.003 61.300 -0.061 0.000 1.372 303 I CB 0.491 38.408 38.000 -0.139 0.000 1.408 303 I HN -0.128 nan 8.210 nan 0.000 0.516 304 P HA 0.048 nan 4.420 nan 0.000 0.263 304 P C 0.892 178.232 177.300 0.068 0.000 1.195 304 P CA 0.659 63.787 63.100 0.047 0.000 0.762 304 P CB 0.729 32.428 31.700 -0.002 0.000 0.799 305 G N 2.785 111.621 108.800 0.061 0.000 2.268 305 G HA2 -0.385 3.571 3.960 -0.008 0.000 0.240 305 G HA3 -0.385 3.571 3.960 -0.008 0.000 0.240 305 G C 0.878 175.823 174.900 0.074 0.000 1.010 305 G CA 0.233 45.365 45.100 0.054 0.000 0.618 305 G HN 0.502 nan 8.290 nan 0.000 0.516 306 F N 2.342 122.284 119.950 -0.012 0.000 2.134 306 F HA -0.015 4.508 4.527 -0.006 0.000 0.299 306 F C 2.667 178.460 175.800 -0.012 0.000 1.097 306 F CA 3.055 61.047 58.000 -0.013 0.000 1.264 306 F CB -0.182 38.803 39.000 -0.025 0.000 1.001 306 F HN 0.481 nan 8.300 nan 0.000 0.479 307 V N -1.587 118.355 119.914 0.047 0.000 3.141 307 V HA -0.120 3.995 4.120 -0.008 0.000 0.265 307 V C 1.214 177.246 176.094 -0.103 0.000 1.126 307 V CA 1.907 64.180 62.300 -0.045 0.000 1.141 307 V CB -1.425 30.437 31.823 0.064 0.000 0.743 307 V HN 0.394 nan 8.190 nan 0.000 0.492 308 N N 0.549 119.197 118.700 -0.087 0.000 2.463 308 N HA 0.249 4.985 4.740 -0.008 0.000 0.181 308 N C 0.401 175.848 175.510 -0.106 0.000 1.078 308 N CA 0.047 53.052 53.050 -0.074 0.000 0.902 308 N CB -0.130 38.333 38.487 -0.040 0.000 0.970 308 N HN 0.438 nan 8.380 nan 0.000 0.451 309 L N 1.091 122.206 121.223 -0.179 0.000 2.452 309 L HA 0.024 4.359 4.340 -0.008 0.000 0.267 309 L C 0.830 177.600 176.870 -0.168 0.000 1.188 309 L CA -0.313 54.417 54.840 -0.184 0.000 0.821 309 L CB 0.300 42.193 42.059 -0.277 0.000 1.102 309 L HN 0.263 nan 8.230 nan 0.000 0.470 310 D N 1.330 121.661 120.400 -0.115 0.000 2.730 310 D HA -0.143 4.492 4.640 -0.008 0.000 0.225 310 D C 0.941 177.174 176.300 -0.113 0.000 1.107 310 D CA -0.019 53.926 54.000 -0.091 0.000 0.837 310 D CB 0.874 41.637 40.800 -0.062 0.000 1.171 310 D HN 0.358 nan 8.370 nan 0.000 0.498 311 L N 5.493 126.664 121.223 -0.087 0.000 2.013 311 L HA -0.249 4.086 4.340 -0.008 0.000 0.212 311 L C 2.177 179.011 176.870 -0.060 0.000 1.073 311 L CA 1.600 56.393 54.840 -0.078 0.000 0.753 311 L CB -0.548 41.483 42.059 -0.048 0.000 0.890 311 L HN 0.536 nan 8.230 nan 0.000 0.432 312 N N -0.558 118.118 118.700 -0.040 0.000 2.166 312 N HA -0.179 4.557 4.740 -0.008 0.000 0.186 312 N C 1.333 176.835 175.510 -0.014 0.000 1.019 312 N CA 1.559 54.599 53.050 -0.018 0.000 0.856 312 N CB -0.290 38.191 38.487 -0.009 0.000 0.993 312 N HN 0.411 nan 8.380 nan 0.000 0.426 313 D N 1.234 121.611 120.400 -0.039 0.000 2.149 313 D HA -0.072 4.563 4.640 -0.008 0.000 0.201 313 D C 2.033 178.303 176.300 -0.050 0.000 0.972 313 D CA 0.698 54.677 54.000 -0.034 0.000 0.835 313 D CB -0.197 40.571 40.800 -0.054 0.000 0.966 313 D HN 0.331 nan 8.370 nan 0.000 0.476 314 Q N 0.146 119.856 119.800 -0.151 0.000 2.061 314 Q HA -0.126 4.210 4.340 -0.008 0.000 0.204 314 Q C 2.304 178.347 176.000 0.073 0.000 0.984 314 Q CA 1.056 56.734 55.803 -0.209 0.000 0.846 314 Q CB -0.056 28.466 28.738 -0.361 0.000 0.902 314 Q HN 0.171 nan 8.270 nan 0.000 0.421 315 V N 0.453 120.390 119.914 0.040 0.000 2.295 315 V HA -0.273 3.843 4.120 -0.008 0.000 0.246 315 V C 2.218 178.359 176.094 0.079 0.000 1.049 315 V CA 2.222 64.557 62.300 0.059 0.000 1.024 315 V CB -0.891 30.947 31.823 0.025 0.000 0.648 315 V HN 0.444 nan 8.190 nan 0.000 0.447 316 T N 0.448 115.060 114.554 0.096 0.000 2.720 316 T HA -0.149 4.196 4.350 -0.008 0.000 0.268 316 T C 1.880 176.729 174.700 0.248 0.000 1.037 316 T CA 1.591 63.797 62.100 0.177 0.000 1.144 316 T CB -0.303 68.664 68.868 0.165 0.000 0.864 316 T HN 0.289 nan 8.240 nan 0.000 0.444 317 L N 0.255 121.600 121.223 0.204 0.000 2.017 317 L HA -0.037 4.299 4.340 -0.008 0.000 0.208 317 L C 2.515 179.507 176.870 0.202 0.000 1.073 317 L CA 1.138 56.117 54.840 0.232 0.000 0.745 317 L CB -0.602 41.639 42.059 0.303 0.000 0.894 317 L HN 0.256 nan 8.230 nan 0.000 0.432 318 L N -0.127 121.208 121.223 0.186 0.000 2.046 318 L HA -0.252 4.083 4.340 -0.008 0.000 0.208 318 L C 2.734 179.611 176.870 0.011 0.000 1.077 318 L CA 1.384 56.273 54.840 0.083 0.000 0.747 318 L CB -0.565 41.546 42.059 0.086 0.000 0.896 318 L HN 0.276 nan 8.230 nan 0.000 0.432 319 K N -0.164 120.233 120.400 -0.005 0.000 2.044 319 K HA -0.234 4.081 4.320 -0.008 0.000 0.210 319 K C 2.047 178.516 176.600 -0.219 0.000 1.049 319 K CA 1.953 58.145 56.287 -0.159 0.000 0.927 319 K CB -0.190 32.167 32.500 -0.238 0.000 0.713 319 K HN 0.233 nan 8.250 nan 0.000 0.443 320 Y N -0.978 119.316 120.300 -0.010 0.000 2.503 320 Y HA 0.123 4.668 4.550 -0.008 0.000 0.278 320 Y C 2.276 178.213 175.900 0.062 0.000 1.111 320 Y CA 0.693 58.808 58.100 0.024 0.000 1.270 320 Y CB 0.274 38.758 38.460 0.040 0.000 1.063 320 Y HN 0.208 nan 8.280 nan 0.000 0.548 321 G N -1.079 107.813 108.800 0.153 0.000 2.492 321 G HA2 -0.115 3.841 3.960 -0.008 0.000 0.214 321 G HA3 -0.115 3.841 3.960 -0.008 0.000 0.214 321 G C 1.720 176.608 174.900 -0.020 0.000 1.147 321 G CA 0.569 45.712 45.100 0.071 0.000 0.809 321 G HN 0.202 nan 8.290 nan 0.000 0.533 322 V N 0.764 120.628 119.914 -0.082 0.000 2.282 322 V HA -0.260 3.856 4.120 -0.008 0.000 0.249 322 V C 2.529 178.414 176.094 -0.348 0.000 1.057 322 V CA 2.455 64.619 62.300 -0.226 0.000 1.032 322 V CB -0.547 31.093 31.823 -0.305 0.000 0.645 322 V HN 0.530 nan 8.190 nan 0.000 0.447 323 H N -0.532 118.417 119.070 -0.201 0.000 2.428 323 H HA -0.066 4.485 4.556 -0.008 0.000 0.296 323 H C 2.324 177.432 175.328 -0.366 0.000 1.062 323 H CA 1.481 57.317 56.048 -0.354 0.000 1.350 323 H CB 0.078 29.746 29.762 -0.156 0.000 1.403 323 H HN 0.519 nan 8.280 nan 0.000 0.533 324 E N 0.276 120.472 120.200 -0.007 0.000 2.110 324 E HA -0.142 4.203 4.350 -0.008 0.000 0.193 324 E C 1.841 178.369 176.600 -0.120 0.000 0.988 324 E CA 1.042 57.436 56.400 -0.011 0.000 0.804 324 E CB 0.030 29.734 29.700 0.007 0.000 0.745 324 E HN 0.505 nan 8.360 nan 0.000 0.458 325 I N 0.819 121.291 120.570 -0.164 0.000 2.286 325 I HA -0.237 3.928 4.170 -0.008 0.000 0.245 325 I C 2.321 178.291 176.117 -0.246 0.000 1.104 325 I CA 0.839 62.030 61.300 -0.181 0.000 1.397 325 I CB -0.145 37.767 38.000 -0.146 0.000 1.072 325 I HN 0.080 nan 8.210 nan 0.000 0.417 326 I N -0.003 120.348 120.570 -0.365 0.000 2.151 326 I HA -0.349 3.816 4.170 -0.008 0.000 0.243 326 I C 2.462 178.363 176.117 -0.359 0.000 1.080 326 I CA 1.806 62.844 61.300 -0.436 0.000 1.339 326 I CB -0.456 37.168 38.000 -0.627 0.000 1.039 326 I HN 0.183 nan 8.210 nan 0.000 0.409 327 Y N 0.631 120.851 120.300 -0.132 0.000 2.242 327 Y HA -0.173 4.372 4.550 -0.009 0.000 0.291 327 Y C 2.865 178.708 175.900 -0.094 0.000 1.137 327 Y CA 1.158 59.168 58.100 -0.150 0.000 1.181 327 Y CB -1.628 36.676 38.460 -0.261 0.000 0.989 327 Y HN 0.120 nan 8.280 nan 0.000 0.527 328 T N 0.133 114.679 114.554 -0.013 0.000 2.684 328 T HA -0.228 4.117 4.350 -0.008 0.000 0.267 328 T C 1.948 176.648 174.700 -0.000 0.000 1.036 328 T CA 1.860 63.932 62.100 -0.047 0.000 1.148 328 T CB -0.338 68.537 68.868 0.012 0.000 0.863 328 T HN 0.301 nan 8.240 nan 0.000 0.436 329 M N -0.068 119.497 119.600 -0.059 0.000 2.288 329 M HA 0.108 4.583 4.480 -0.008 0.000 0.266 329 M C 2.120 178.389 176.300 -0.052 0.000 1.072 329 M CA 0.621 55.866 55.300 -0.091 0.000 1.132 329 M CB -0.307 32.131 32.600 -0.270 0.000 1.386 329 M HN 0.133 nan 8.290 nan 0.000 0.432 330 L N 1.038 122.239 121.223 -0.037 0.000 2.079 330 L HA -0.100 4.236 4.340 -0.008 0.000 0.210 330 L C 2.611 179.489 176.870 0.014 0.000 1.081 330 L CA 1.905 56.734 54.840 -0.018 0.000 0.752 330 L CB -0.946 41.116 42.059 0.005 0.000 0.896 330 L HN 0.235 nan 8.230 nan 0.000 0.433 331 A N -1.780 121.082 122.820 0.070 0.000 1.978 331 A HA -0.231 4.085 4.320 -0.008 0.000 0.220 331 A C 2.415 180.058 177.584 0.098 0.000 1.170 331 A CA 2.009 54.100 52.037 0.091 0.000 0.636 331 A CB -0.818 18.255 19.000 0.122 0.000 0.810 331 A HN 0.505 nan 8.150 nan 0.000 0.448 332 S N -0.225 115.532 115.700 0.095 0.000 2.399 332 S HA -0.052 4.413 4.470 -0.008 0.000 0.231 332 S C 1.485 176.127 174.600 0.069 0.000 1.022 332 S CA 1.324 59.576 58.200 0.086 0.000 0.983 332 S CB -0.332 62.913 63.200 0.075 0.000 0.803 332 S HN 0.558 nan 8.310 nan 0.000 0.480 333 L N -0.084 121.170 121.223 0.052 0.000 2.591 333 L HA 0.277 4.612 4.340 -0.008 0.000 0.228 333 L C 0.392 177.326 176.870 0.108 0.000 1.133 333 L CA 0.262 55.139 54.840 0.061 0.000 0.880 333 L CB -0.307 41.763 42.059 0.019 0.000 1.033 333 L HN 0.262 nan 8.230 nan 0.000 0.450 334 M N 0.518 120.185 119.600 0.111 0.000 2.456 334 M HA 0.286 4.761 4.480 -0.008 0.000 0.324 334 M C -0.583 175.848 176.300 0.218 0.000 1.124 334 M CA -0.537 54.868 55.300 0.176 0.000 0.959 334 M CB 2.137 34.789 32.600 0.087 0.000 1.692 334 M HN 0.043 nan 8.290 nan 0.000 0.444 335 N N 1.077 119.960 118.700 0.306 0.000 3.002 335 N HA 0.382 5.118 4.740 -0.008 0.000 0.331 335 N C -0.083 175.578 175.510 0.252 0.000 1.384 335 N CA -0.982 52.208 53.050 0.233 0.000 0.780 335 N CB 0.325 38.920 38.487 0.180 0.000 1.492 335 N HN 0.575 nan 8.380 nan 0.000 0.608 336 K N -1.700 118.788 120.400 0.147 0.000 2.360 336 K HA -0.032 4.283 4.320 -0.008 0.000 0.201 336 K C -0.364 176.221 176.600 -0.025 0.000 1.046 336 K CA 1.392 57.723 56.287 0.073 0.000 0.945 336 K CB -0.143 32.379 32.500 0.036 0.000 0.750 336 K HN 0.391 nan 8.250 nan 0.000 0.464 337 D N 0.324 120.766 120.400 0.070 0.000 2.389 337 D HA 0.169 4.804 4.640 -0.008 0.000 0.206 337 D C 0.727 177.041 176.300 0.023 0.000 1.055 337 D CA 0.738 54.773 54.000 0.058 0.000 0.856 337 D CB 1.253 42.159 40.800 0.177 0.000 0.957 337 D HN 0.438 nan 8.370 nan 0.000 0.509 338 G N -0.385 108.456 108.800 0.067 0.000 2.323 338 G HA2 0.336 4.291 3.960 -0.008 0.000 0.291 338 G HA3 0.336 4.291 3.960 -0.008 0.000 0.291 338 G C -2.098 172.801 174.900 -0.003 0.000 1.278 338 G CA -0.318 44.622 45.100 -0.267 0.000 0.860 338 G HN 0.042 nan 8.290 nan 0.000 0.504 339 V N 0.321 120.020 119.914 -0.358 0.000 2.709 339 V HA 0.694 4.809 4.120 -0.008 0.000 0.308 339 V C -0.288 175.740 176.094 -0.110 0.000 1.062 339 V CA -0.910 61.346 62.300 -0.073 0.000 0.901 339 V CB 1.530 33.320 31.823 -0.055 0.000 1.003 339 V HN 0.803 nan 8.190 nan 0.000 0.425 340 L N 7.099 128.381 121.223 0.099 0.000 2.455 340 L HA 0.409 4.744 4.340 -0.008 0.000 0.272 340 L C 0.161 177.034 176.870 0.005 0.000 1.174 340 L CA 0.282 55.180 54.840 0.096 0.000 0.869 340 L CB 0.654 42.775 42.059 0.104 0.000 1.130 340 L HN 0.675 nan 8.230 nan 0.000 0.474 341 I N -0.229 120.325 120.570 -0.027 0.000 2.957 341 I HA 0.490 4.655 4.170 -0.008 0.000 0.310 341 I C 0.493 176.615 176.117 0.009 0.000 1.063 341 I CA -0.908 60.388 61.300 -0.007 0.000 1.033 341 I CB 1.925 39.943 38.000 0.030 0.000 1.230 341 I HN 0.601 nan 8.210 nan 0.000 0.447 342 S N 2.306 118.036 115.700 0.049 0.000 3.484 342 S HA -0.226 4.239 4.470 -0.008 0.000 0.384 342 S C 0.540 175.171 174.600 0.053 0.000 0.932 342 S CA 1.415 59.663 58.200 0.081 0.000 1.293 342 S CB -1.562 61.762 63.200 0.206 0.000 0.919 342 S HN 1.065 nan 8.310 nan 0.000 0.540 343 E N -0.665 119.543 120.200 0.013 0.000 2.328 343 E HA -0.249 4.097 4.350 -0.008 0.000 0.233 343 E C 1.015 177.625 176.600 0.016 0.000 1.219 343 E CA 1.091 57.497 56.400 0.010 0.000 0.717 343 E CB -1.696 28.014 29.700 0.015 0.000 1.210 343 E HN 2.000 nan 8.360 nan 0.000 0.381 344 G N -0.501 108.302 108.800 0.006 0.000 2.162 344 G HA2 -0.403 3.553 3.960 -0.008 0.000 0.260 344 G HA3 -0.403 3.553 3.960 -0.008 0.000 0.260 344 G C 0.570 175.453 174.900 -0.027 0.000 0.976 344 G CA 0.672 45.771 45.100 -0.001 0.000 0.655 344 G HN 0.480 nan 8.290 nan 0.000 0.533 345 Q N -0.426 119.365 119.800 -0.016 0.000 2.245 345 Q HA 0.297 4.632 4.340 -0.008 0.000 0.201 345 Q C 1.652 177.409 176.000 -0.405 0.000 0.955 345 Q CA 0.903 56.717 55.803 0.018 0.000 0.870 345 Q CB 0.290 29.179 28.738 0.251 0.000 0.945 345 Q HN 0.649 nan 8.270 nan 0.000 0.461 346 G N -0.391 107.947 108.800 -0.770 0.000 2.685 346 G HA2 0.544 4.499 3.960 -0.008 0.000 0.298 346 G HA3 0.544 4.499 3.960 -0.008 0.000 0.298 346 G C -1.881 172.746 174.900 -0.454 0.000 1.277 346 G CA -0.521 43.632 45.100 -1.578 0.000 0.986 346 G HN 0.098 nan 8.290 nan 0.000 0.487 347 F N 0.516 120.192 119.950 -0.456 0.000 2.585 347 F HA 0.643 5.167 4.527 -0.006 0.000 0.319 347 F C -0.515 175.271 175.800 -0.025 0.000 1.165 347 F CA -1.032 56.879 58.000 -0.147 0.000 0.949 347 F CB 2.169 41.110 39.000 -0.098 0.000 1.218 347 F HN 0.447 nan 8.300 nan 0.000 0.453 348 M N 6.627 126.004 119.600 -0.373 0.000 2.205 348 M HA 0.378 4.853 4.480 -0.008 0.000 0.344 348 M C -0.333 175.760 176.300 -0.345 0.000 1.085 348 M CA -0.445 54.753 55.300 -0.170 0.000 1.001 348 M CB 1.341 33.970 32.600 0.047 0.000 1.626 348 M HN 0.766 nan 8.290 nan 0.000 0.442 349 T N 1.310 115.801 114.554 -0.104 0.000 2.919 349 T HA 0.210 4.555 4.350 -0.008 0.000 0.302 349 T C 0.960 175.620 174.700 -0.066 0.000 1.031 349 T CA -0.462 61.586 62.100 -0.086 0.000 1.127 349 T CB 1.089 70.032 68.868 0.126 0.000 0.952 349 T HN 0.953 nan 8.240 nan 0.000 0.540 350 R N 0.953 121.285 120.500 -0.279 0.000 2.105 350 R HA -0.126 4.209 4.340 -0.008 0.000 0.239 350 R C 2.039 178.208 176.300 -0.218 0.000 1.135 350 R CA 1.416 57.201 56.100 -0.524 0.000 0.967 350 R CB -0.138 29.572 30.300 -0.983 0.000 0.861 350 R HN 0.741 nan 8.270 nan 0.000 0.442 351 E N -0.009 120.139 120.200 -0.087 0.000 2.106 351 E HA -0.193 4.152 4.350 -0.008 0.000 0.192 351 E C 1.641 178.292 176.600 0.085 0.000 0.984 351 E CA 0.903 57.303 56.400 -0.000 0.000 0.806 351 E CB -0.351 29.373 29.700 0.041 0.000 0.750 351 E HN 0.311 nan 8.360 nan 0.000 0.458 352 F N 1.508 121.457 119.950 -0.002 0.000 2.095 352 F HA -0.166 4.355 4.527 -0.009 0.000 0.298 352 F C 2.111 177.924 175.800 0.022 0.000 1.104 352 F CA 1.155 59.169 58.000 0.023 0.000 1.232 352 F CB -0.446 38.575 39.000 0.036 0.000 0.987 352 F HN -0.075 nan 8.300 nan 0.000 0.475 353 L N 0.151 121.262 121.223 -0.186 0.000 2.083 353 L HA -0.220 4.115 4.340 -0.008 0.000 0.209 353 L C 2.418 179.176 176.870 -0.187 0.000 1.083 353 L CA 1.495 56.174 54.840 -0.269 0.000 0.752 353 L CB -0.678 41.309 42.059 -0.120 0.000 0.899 353 L HN 0.042 nan 8.230 nan 0.000 0.433 354 K N -0.241 120.089 120.400 -0.116 0.000 2.280 354 K HA -0.130 4.186 4.320 -0.008 0.000 0.202 354 K C 2.141 178.711 176.600 -0.051 0.000 1.047 354 K CA 1.483 57.731 56.287 -0.066 0.000 0.942 354 K CB -0.117 32.352 32.500 -0.052 0.000 0.739 354 K HN 0.380 nan 8.250 nan 0.000 0.457 355 S N 0.351 116.002 115.700 -0.081 0.000 2.562 355 S HA 0.067 4.532 4.470 -0.008 0.000 0.221 355 S C 0.758 175.323 174.600 -0.060 0.000 0.975 355 S CA -0.272 57.902 58.200 -0.043 0.000 0.918 355 S CB -0.275 62.934 63.200 0.016 0.000 0.772 355 S HN 0.071 nan 8.310 nan 0.000 0.531 356 L N 2.394 123.554 121.223 -0.105 0.000 2.461 356 L HA 0.246 4.582 4.340 -0.008 0.000 0.272 356 L C 1.313 178.223 176.870 0.067 0.000 1.197 356 L CA -0.676 54.147 54.840 -0.029 0.000 0.836 356 L CB 0.197 42.267 42.059 0.018 0.000 1.105 356 L HN 0.244 nan 8.230 nan 0.000 0.477 357 R N 2.360 122.920 120.500 0.100 0.000 2.505 357 R HA -0.092 4.243 4.340 -0.008 0.000 0.274 357 R C -0.143 176.228 176.300 0.119 0.000 0.955 357 R CA 0.554 56.725 56.100 0.119 0.000 1.109 357 R CB 0.168 30.569 30.300 0.167 0.000 0.890 357 R HN 0.663 nan 8.270 nan 0.000 0.415 358 K N 5.516 125.937 120.400 0.035 0.000 2.448 358 K HA 0.109 4.424 4.320 -0.008 0.000 0.278 358 K C -1.823 174.695 176.600 -0.137 0.000 1.009 358 K CA -0.698 55.566 56.287 -0.039 0.000 0.995 358 K CB 0.004 32.476 32.500 -0.046 0.000 0.917 358 K HN 0.557 nan 8.250 nan 0.000 0.481 359 P HA 0.255 nan 4.420 nan 0.000 0.259 359 P C -0.223 176.878 177.300 -0.331 0.000 1.530 359 P CA -0.158 62.737 63.100 -0.340 0.000 1.022 359 P CB 0.020 31.460 31.700 -0.433 0.000 1.514 360 F N -0.136 119.821 119.950 0.012 0.000 2.754 360 F HA 0.276 4.798 4.527 -0.008 0.000 0.297 360 F C 2.358 178.351 175.800 0.321 0.000 1.122 360 F CA 0.634 58.742 58.000 0.180 0.000 1.400 360 F CB -0.920 38.118 39.000 0.063 0.000 1.117 360 F HN 0.011 nan 8.300 nan 0.000 0.587 361 G N -0.438 108.514 108.800 0.254 0.000 2.744 361 G HA2 -0.115 3.840 3.960 -0.008 0.000 0.211 361 G HA3 -0.115 3.840 3.960 -0.008 0.000 0.211 361 G C 0.838 175.784 174.900 0.077 0.000 1.143 361 G CA 0.624 45.797 45.100 0.120 0.000 0.788 361 G HN 0.247 nan 8.290 nan 0.000 0.534 362 D N 0.105 120.579 120.400 0.124 0.000 2.407 362 D HA 0.035 4.670 4.640 -0.008 0.000 0.208 362 D C 1.733 178.112 176.300 0.131 0.000 1.083 362 D CA -0.365 53.686 54.000 0.085 0.000 0.844 362 D CB -0.340 40.492 40.800 0.054 0.000 0.967 362 D HN 0.513 nan 8.370 nan 0.000 0.506 363 F N -0.158 119.866 119.950 0.123 0.000 2.456 363 F HA 0.147 4.670 4.527 -0.007 0.000 0.298 363 F C 1.663 177.572 175.800 0.182 0.000 1.104 363 F CA 0.597 58.707 58.000 0.182 0.000 1.435 363 F CB -0.144 39.038 39.000 0.304 0.000 1.078 363 F HN -0.231 nan 8.300 nan 0.000 0.546 364 M N 0.293 119.655 119.600 -0.398 0.000 2.492 364 M HA 0.068 4.543 4.480 -0.008 0.000 0.255 364 M C 1.829 178.145 176.300 0.027 0.000 1.139 364 M CA 0.475 55.621 55.300 -0.257 0.000 1.096 364 M CB -0.725 31.664 32.600 -0.351 0.000 1.360 364 M HN 0.144 nan 8.290 nan 0.000 0.480 365 E N 0.815 121.071 120.200 0.094 0.000 2.070 365 E HA -0.174 4.171 4.350 -0.008 0.000 0.197 365 E C -0.662 176.015 176.600 0.128 0.000 1.004 365 E CA 1.653 58.150 56.400 0.162 0.000 0.805 365 E CB -1.655 28.092 29.700 0.078 0.000 0.744 365 E HN 0.312 nan 8.360 nan 0.000 0.451 366 P HA -0.113 nan 4.420 nan 0.000 0.218 366 P C 1.090 178.400 177.300 0.017 0.000 1.149 366 P CA 1.452 64.567 63.100 0.025 0.000 0.817 366 P CB 0.062 31.744 31.700 -0.030 0.000 0.785 367 K N -1.275 119.088 120.400 -0.062 0.000 2.057 367 K HA -0.046 4.269 4.320 -0.008 0.000 0.206 367 K C 1.771 178.354 176.600 -0.028 0.000 1.050 367 K CA 1.320 57.542 56.287 -0.109 0.000 0.935 367 K CB -1.193 31.158 32.500 -0.249 0.000 0.715 367 K HN 0.077 nan 8.250 nan 0.000 0.439 368 F N 1.517 121.487 119.950 0.034 0.000 2.134 368 F HA -0.137 4.384 4.527 -0.010 0.000 0.299 368 F C 2.046 177.873 175.800 0.045 0.000 1.097 368 F CA 1.359 59.378 58.000 0.032 0.000 1.264 368 F CB -0.370 38.628 39.000 -0.003 0.000 1.001 368 F HN 0.120 nan 8.300 nan 0.000 0.479 369 E N -0.642 119.700 120.200 0.237 0.000 2.077 369 E HA -0.246 4.100 4.350 -0.008 0.000 0.193 369 E C 2.062 178.756 176.600 0.157 0.000 0.989 369 E CA 1.447 57.942 56.400 0.159 0.000 0.800 369 E CB -0.430 29.344 29.700 0.123 0.000 0.746 369 E HN 0.394 nan 8.360 nan 0.000 0.452 370 F N 1.411 121.383 119.950 0.036 0.000 2.102 370 F HA -0.163 4.361 4.527 -0.005 0.000 0.298 370 F C 2.133 177.984 175.800 0.085 0.000 1.105 370 F CA 1.431 59.451 58.000 0.034 0.000 1.239 370 F CB -0.437 38.543 39.000 -0.034 0.000 0.991 370 F HN -0.047 nan 8.300 nan 0.000 0.474 371 A N 0.156 122.944 122.820 -0.053 0.000 1.883 371 A HA -0.156 4.159 4.320 -0.008 0.000 0.217 371 A C 2.342 179.884 177.584 -0.071 0.000 1.186 371 A CA 2.179 54.157 52.037 -0.099 0.000 0.624 371 A CB -1.477 17.552 19.000 0.048 0.000 0.822 371 A HN 0.292 nan 8.150 nan 0.000 0.444 372 V N 0.043 119.962 119.914 0.009 0.000 2.282 372 V HA -0.329 3.787 4.120 -0.008 0.000 0.249 372 V C 2.525 178.590 176.094 -0.048 0.000 1.057 372 V CA 2.579 64.885 62.300 0.010 0.000 1.032 372 V CB -0.695 31.157 31.823 0.048 0.000 0.645 372 V HN 0.572 nan 8.190 nan 0.000 0.447 373 K N -1.150 119.204 120.400 -0.077 0.000 2.057 373 K HA -0.148 4.168 4.320 -0.008 0.000 0.206 373 K C 2.079 178.587 176.600 -0.153 0.000 1.050 373 K CA 1.694 57.926 56.287 -0.092 0.000 0.935 373 K CB -0.325 32.147 32.500 -0.048 0.000 0.715 373 K HN 0.393 nan 8.250 nan 0.000 0.439 374 F N 2.601 122.257 119.950 -0.489 0.000 2.134 374 F HA -0.177 4.346 4.527 -0.006 0.000 0.299 374 F C 1.692 177.315 175.800 -0.294 0.000 1.097 374 F CA 1.396 59.089 58.000 -0.511 0.000 1.264 374 F CB -0.144 38.300 39.000 -0.926 0.000 1.001 374 F HN 0.039 nan 8.300 nan 0.000 0.479 375 N N 0.545 119.169 118.700 -0.127 0.000 2.364 375 N HA -0.103 4.632 4.740 -0.008 0.000 0.183 375 N C 1.845 177.261 175.510 -0.157 0.000 1.022 375 N CA 1.033 54.011 53.050 -0.120 0.000 0.883 375 N CB -0.614 37.860 38.487 -0.021 0.000 0.965 375 N HN 0.383 nan 8.380 nan 0.000 0.438 376 A N 0.595 123.319 122.820 -0.161 0.000 2.067 376 A HA -0.005 4.311 4.320 -0.008 0.000 0.219 376 A C 2.106 179.575 177.584 -0.191 0.000 1.158 376 A CA 0.594 52.547 52.037 -0.140 0.000 0.661 376 A CB -0.473 18.461 19.000 -0.110 0.000 0.801 376 A HN 0.234 nan 8.150 nan 0.000 0.452 377 L N -0.968 120.072 121.223 -0.305 0.000 2.376 377 L HA -0.062 4.274 4.340 -0.008 0.000 0.219 377 L C 0.322 176.995 176.870 -0.329 0.000 1.133 377 L CA 0.647 55.264 54.840 -0.371 0.000 0.816 377 L CB -0.655 41.059 42.059 -0.574 0.000 0.933 377 L HN 0.477 nan 8.230 nan 0.000 0.449 378 E N 0.635 120.687 120.200 -0.246 0.000 2.360 378 E HA -0.218 4.127 4.350 -0.008 0.000 0.238 378 E C -0.220 176.330 176.600 -0.085 0.000 1.186 378 E CA 0.026 56.350 56.400 -0.127 0.000 0.719 378 E CB -1.703 27.967 29.700 -0.050 0.000 1.236 378 E HN 0.463 nan 8.360 nan 0.000 0.386 379 L N 1.009 122.110 121.223 -0.202 0.000 2.452 379 L HA 0.167 4.502 4.340 -0.008 0.000 0.267 379 L C 1.002 177.852 176.870 -0.033 0.000 1.188 379 L CA 0.023 54.784 54.840 -0.131 0.000 0.821 379 L CB 0.217 42.121 42.059 -0.258 0.000 1.102 379 L HN 0.144 nan 8.230 nan 0.000 0.470 380 D N -1.216 119.177 120.400 -0.010 0.000 2.506 380 D HA 0.146 4.782 4.640 -0.008 0.000 0.254 380 D C 0.252 176.477 176.300 -0.125 0.000 1.089 380 D CA -0.649 53.319 54.000 -0.052 0.000 1.050 380 D CB 0.675 41.431 40.800 -0.074 0.000 1.221 380 D HN 0.344 nan 8.370 nan 0.000 0.589 381 D N -0.596 119.723 120.400 -0.133 0.000 2.149 381 D HA -0.176 4.459 4.640 -0.008 0.000 0.198 381 D C 2.011 177.929 176.300 -0.636 0.000 0.990 381 D CA 1.993 55.849 54.000 -0.240 0.000 0.839 381 D CB -0.242 40.644 40.800 0.143 0.000 0.948 381 D HN 0.501 nan 8.370 nan 0.000 0.460 382 S N 1.028 116.197 115.700 -0.885 0.000 2.382 382 S HA -0.169 4.296 4.470 -0.008 0.000 0.228 382 S C 1.514 175.848 174.600 -0.443 0.000 1.027 382 S CA 1.095 58.661 58.200 -1.057 0.000 0.991 382 S CB -0.143 62.441 63.200 -1.027 0.000 0.823 382 S HN 0.082 nan 8.310 nan 0.000 0.469 383 D N 2.110 122.350 120.400 -0.267 0.000 2.097 383 D HA 0.026 4.661 4.640 -0.008 0.000 0.197 383 D C 2.103 178.375 176.300 -0.046 0.000 0.984 383 D CA 1.078 55.020 54.000 -0.098 0.000 0.826 383 D CB -0.529 40.250 40.800 -0.034 0.000 0.973 383 D HN 0.382 nan 8.370 nan 0.000 0.460 384 L N 1.055 122.220 121.223 -0.097 0.000 2.079 384 L HA -0.167 4.168 4.340 -0.008 0.000 0.210 384 L C 2.634 179.488 176.870 -0.027 0.000 1.081 384 L CA 1.063 55.919 54.840 0.026 0.000 0.752 384 L CB -0.517 41.556 42.059 0.023 0.000 0.896 384 L HN -0.030 nan 8.230 nan 0.000 0.433 385 A N 0.600 123.210 122.820 -0.349 0.000 1.917 385 A HA -0.223 4.093 4.320 -0.008 0.000 0.219 385 A C 2.189 179.886 177.584 0.189 0.000 1.182 385 A CA 1.997 53.947 52.037 -0.145 0.000 0.633 385 A CB -0.705 18.209 19.000 -0.143 0.000 0.819 385 A HN 0.432 nan 8.150 nan 0.000 0.448 386 I N -2.482 118.176 120.570 0.148 0.000 2.333 386 I HA -0.109 4.056 4.170 -0.008 0.000 0.246 386 I C 2.317 178.594 176.117 0.267 0.000 1.106 386 I CA 1.042 62.468 61.300 0.209 0.000 1.411 386 I CB -0.421 37.674 38.000 0.159 0.000 1.082 386 I HN 0.359 nan 8.210 nan 0.000 0.420 387 F N 2.882 122.905 119.950 0.121 0.000 2.126 387 F HA -0.235 4.288 4.527 -0.006 0.000 0.299 387 F C 2.310 178.203 175.800 0.154 0.000 1.096 387 F CA 1.878 59.966 58.000 0.147 0.000 1.255 387 F CB -0.386 38.710 39.000 0.160 0.000 0.997 387 F HN 0.068 nan 8.300 nan 0.000 0.479 388 I N -1.176 119.435 120.570 0.067 0.000 2.493 388 I HA -0.010 4.156 4.170 -0.008 0.000 0.254 388 I C 2.282 178.451 176.117 0.087 0.000 1.160 388 I CA 1.372 62.651 61.300 -0.035 0.000 1.445 388 I CB -1.220 36.800 38.000 0.032 0.000 1.086 388 I HN 0.072 nan 8.210 nan 0.000 0.433 389 A N 1.523 124.483 122.820 0.234 0.000 1.898 389 A HA -0.064 4.251 4.320 -0.008 0.000 0.216 389 A C 2.418 180.048 177.584 0.077 0.000 1.181 389 A CA 1.938 54.085 52.037 0.183 0.000 0.620 389 A CB -1.084 18.034 19.000 0.197 0.000 0.819 389 A HN 0.334 nan 8.150 nan 0.000 0.442 390 V N 0.391 120.341 119.914 0.060 0.000 2.287 390 V HA -0.314 3.801 4.120 -0.008 0.000 0.248 390 V C 2.432 178.501 176.094 -0.041 0.000 1.053 390 V CA 2.169 64.491 62.300 0.037 0.000 1.027 390 V CB -0.726 31.154 31.823 0.094 0.000 0.646 390 V HN 0.588 nan 8.190 nan 0.000 0.447 391 I N -0.381 120.083 120.570 -0.177 0.000 2.118 391 I HA -0.314 3.851 4.170 -0.008 0.000 0.241 391 I C 2.288 178.379 176.117 -0.043 0.000 1.070 391 I CA 2.068 63.264 61.300 -0.174 0.000 1.327 391 I CB -0.376 37.444 38.000 -0.300 0.000 1.034 391 I HN 0.248 nan 8.210 nan 0.000 0.405 392 I N 0.131 120.693 120.570 -0.014 0.000 2.226 392 I HA -0.236 3.929 4.170 -0.008 0.000 0.245 392 I C 1.152 177.321 176.117 0.087 0.000 1.100 392 I CA 0.859 62.178 61.300 0.031 0.000 1.374 392 I CB -0.170 37.815 38.000 -0.024 0.000 1.057 392 I HN 0.156 nan 8.210 nan 0.000 0.413 393 L N 1.959 123.232 121.223 0.083 0.000 2.672 393 L HA 0.151 4.487 4.340 -0.008 0.000 0.238 393 L C 0.013 176.930 176.870 0.077 0.000 1.392 393 L CA 0.576 55.482 54.840 0.110 0.000 1.238 393 L CB -1.235 40.893 42.059 0.114 0.000 1.548 393 L HN 0.085 nan 8.230 nan 0.000 0.423 394 S N 0.052 115.793 115.700 0.067 0.000 2.422 394 S HA 0.341 4.806 4.470 -0.008 0.000 0.298 394 S C 1.363 175.984 174.600 0.034 0.000 1.118 394 S CA -0.436 57.790 58.200 0.044 0.000 1.083 394 S CB 1.670 64.889 63.200 0.033 0.000 0.971 394 S HN 0.612 nan 8.310 nan 0.000 0.478 395 G N 1.384 110.200 108.800 0.027 0.000 2.776 395 G HA2 -0.065 3.891 3.960 -0.008 0.000 0.209 395 G HA3 -0.065 3.891 3.960 -0.008 0.000 0.209 395 G C 0.422 175.320 174.900 -0.004 0.000 1.145 395 G CA 0.147 45.256 45.100 0.016 0.000 0.791 395 G HN 0.539 nan 8.290 nan 0.000 0.530 396 D N -0.069 120.324 120.400 -0.011 0.000 2.349 396 D HA 0.090 4.726 4.640 -0.008 0.000 0.214 396 D C 0.930 177.183 176.300 -0.078 0.000 1.063 396 D CA -0.158 53.824 54.000 -0.030 0.000 0.847 396 D CB 0.252 41.042 40.800 -0.017 0.000 0.933 396 D HN -0.025 nan 8.370 nan 0.000 0.513 397 R N 1.612 122.049 120.500 -0.106 0.000 2.585 397 R HA 0.137 4.472 4.340 -0.008 0.000 0.275 397 R C -2.289 173.832 176.300 -0.300 0.000 1.018 397 R CA -1.540 54.395 56.100 -0.275 0.000 1.072 397 R CB -0.901 29.275 30.300 -0.205 0.000 0.953 397 R HN 0.017 nan 8.270 nan 0.000 0.419 398 P HA 0.053 nan 4.420 nan 0.000 0.265 398 P C 0.523 177.759 177.300 -0.107 0.000 1.193 398 P CA 0.569 63.527 63.100 -0.238 0.000 0.765 398 P CB 0.541 32.116 31.700 -0.208 0.000 0.823 399 G N 1.915 110.698 108.800 -0.029 0.000 2.136 399 G HA2 -0.239 3.716 3.960 -0.008 0.000 0.242 399 G HA3 -0.239 3.716 3.960 -0.008 0.000 0.242 399 G C -0.093 174.817 174.900 0.016 0.000 0.989 399 G CA -0.470 44.640 45.100 0.017 0.000 0.682 399 G HN 0.446 nan 8.290 nan 0.000 0.522 400 L N 0.011 121.232 121.223 -0.003 0.000 2.426 400 L HA 0.381 4.717 4.340 -0.008 0.000 0.271 400 L C 2.017 178.887 176.870 -0.000 0.000 1.169 400 L CA -0.625 54.216 54.840 0.002 0.000 0.836 400 L CB 0.799 42.855 42.059 -0.005 0.000 1.112 400 L HN 0.102 nan 8.230 nan 0.000 0.465 401 L N 1.964 123.186 121.223 -0.002 0.000 2.145 401 L HA 0.069 4.405 4.340 -0.008 0.000 0.201 401 L C 0.279 177.144 176.870 -0.007 0.000 1.075 401 L CA 0.797 55.634 54.840 -0.004 0.000 0.773 401 L CB -0.088 41.967 42.059 -0.007 0.000 0.936 401 L HN 0.653 nan 8.230 nan 0.000 0.451 402 N N -0.557 118.136 118.700 -0.011 0.000 2.706 402 N HA 0.209 4.945 4.740 -0.008 0.000 0.240 402 N C 0.496 176.002 175.510 -0.007 0.000 1.039 402 N CA -0.289 52.754 53.050 -0.011 0.000 0.888 402 N CB 2.171 40.647 38.487 -0.017 0.000 1.128 402 N HN -0.158 nan 8.380 nan 0.000 0.512 403 V N 1.799 121.711 119.914 -0.002 0.000 2.407 403 V HA -0.177 3.939 4.120 -0.008 0.000 0.245 403 V C 2.374 178.472 176.094 0.007 0.000 1.041 403 V CA 1.520 63.822 62.300 0.003 0.000 1.040 403 V CB -0.202 31.622 31.823 0.002 0.000 0.671 403 V HN 0.536 nan 8.190 nan 0.000 0.455 404 K N 1.305 121.708 120.400 0.005 0.000 2.020 404 K HA -0.151 4.164 4.320 -0.008 0.000 0.212 404 K C -0.162 176.445 176.600 0.011 0.000 1.050 404 K CA 2.221 58.513 56.287 0.009 0.000 0.929 404 K CB -1.497 31.007 32.500 0.006 0.000 0.714 404 K HN 0.406 nan 8.250 nan 0.000 0.443 405 P HA -0.138 nan 4.420 nan 0.000 0.220 405 P C 1.273 178.583 177.300 0.016 0.000 1.148 405 P CA 1.392 64.496 63.100 0.006 0.000 0.803 405 P CB -0.029 31.666 31.700 -0.007 0.000 0.782 406 I N 0.290 120.872 120.570 0.018 0.000 2.202 406 I HA -0.189 3.977 4.170 -0.008 0.000 0.242 406 I C 2.519 178.663 176.117 0.045 0.000 1.091 406 I CA 1.432 62.754 61.300 0.037 0.000 1.368 406 I CB -0.728 37.294 38.000 0.037 0.000 1.058 406 I HN -0.061 nan 8.210 nan 0.000 0.410 407 E N 0.828 121.050 120.200 0.036 0.000 2.110 407 E HA -0.235 4.110 4.350 -0.008 0.000 0.193 407 E C 1.686 178.311 176.600 0.042 0.000 0.988 407 E CA 1.329 57.752 56.400 0.039 0.000 0.804 407 E CB -0.117 29.602 29.700 0.031 0.000 0.745 407 E HN 0.439 nan 8.360 nan 0.000 0.458 408 D N 0.779 121.200 120.400 0.034 0.000 2.104 408 D HA -0.164 4.471 4.640 -0.008 0.000 0.194 408 D C 1.983 178.308 176.300 0.042 0.000 0.994 408 D CA 0.989 55.009 54.000 0.034 0.000 0.830 408 D CB -0.248 40.567 40.800 0.024 0.000 0.959 408 D HN 0.177 nan 8.370 nan 0.000 0.452 409 I N 0.555 121.154 120.570 0.048 0.000 2.142 409 I HA -0.269 3.897 4.170 -0.008 0.000 0.240 409 I C 2.613 178.773 176.117 0.071 0.000 1.078 409 I CA 1.085 62.422 61.300 0.061 0.000 1.343 409 I CB -0.280 37.765 38.000 0.074 0.000 1.046 409 I HN 0.009 nan 8.210 nan 0.000 0.405 410 Q N 0.552 120.396 119.800 0.074 0.000 2.170 410 Q HA -0.294 4.042 4.340 -0.008 0.000 0.203 410 Q C 1.776 177.830 176.000 0.090 0.000 0.976 410 Q CA 2.078 57.931 55.803 0.084 0.000 0.858 410 Q CB -0.080 28.704 28.738 0.078 0.000 0.907 410 Q HN 0.447 nan 8.270 nan 0.000 0.433 411 D N 0.347 120.792 120.400 0.076 0.000 2.106 411 D HA -0.213 4.423 4.640 -0.008 0.000 0.191 411 D C 1.526 177.870 176.300 0.074 0.000 0.997 411 D CA 1.697 55.742 54.000 0.075 0.000 0.834 411 D CB -0.203 40.630 40.800 0.056 0.000 0.956 411 D HN 0.250 nan 8.370 nan 0.000 0.448 412 N N -0.258 118.480 118.700 0.063 0.000 2.120 412 N HA -0.115 4.621 4.740 -0.008 0.000 0.188 412 N C 2.131 177.682 175.510 0.069 0.000 1.024 412 N CA 0.680 53.763 53.050 0.056 0.000 0.852 412 N CB -0.272 38.244 38.487 0.048 0.000 1.003 412 N HN 0.340 nan 8.380 nan 0.000 0.424 413 L N 0.846 122.122 121.223 0.089 0.000 2.046 413 L HA -0.109 4.226 4.340 -0.008 0.000 0.208 413 L C 2.372 179.322 176.870 0.134 0.000 1.077 413 L CA 0.783 55.689 54.840 0.110 0.000 0.747 413 L CB -0.502 41.628 42.059 0.119 0.000 0.896 413 L HN 0.086 nan 8.230 nan 0.000 0.432 414 L N -0.726 120.591 121.223 0.158 0.000 2.046 414 L HA -0.248 4.088 4.340 -0.008 0.000 0.208 414 L C 2.795 179.723 176.870 0.097 0.000 1.077 414 L CA 1.360 56.342 54.840 0.235 0.000 0.747 414 L CB -0.538 41.691 42.059 0.282 0.000 0.896 414 L HN 0.332 nan 8.230 nan 0.000 0.432 415 Q N -0.374 119.454 119.800 0.047 0.000 2.096 415 Q HA -0.237 4.099 4.340 -0.008 0.000 0.204 415 Q C 2.417 178.381 176.000 -0.059 0.000 0.982 415 Q CA 1.735 57.520 55.803 -0.030 0.000 0.850 415 Q CB -0.329 28.410 28.738 0.001 0.000 0.901 415 Q HN 0.591 nan 8.270 nan 0.000 0.422 416 A N 0.743 123.562 122.820 -0.002 0.000 1.930 416 A HA -0.156 4.160 4.320 -0.008 0.000 0.217 416 A C 2.027 179.604 177.584 -0.012 0.000 1.175 416 A CA 1.049 53.088 52.037 0.005 0.000 0.627 416 A CB -0.479 18.550 19.000 0.049 0.000 0.815 416 A HN 0.329 nan 8.150 nan 0.000 0.443 417 L N 0.070 121.302 121.223 0.015 0.000 2.027 417 L HA -0.091 4.244 4.340 -0.008 0.000 0.206 417 L C 2.236 179.018 176.870 -0.147 0.000 1.074 417 L CA 2.608 57.475 54.840 0.045 0.000 0.745 417 L CB -0.694 41.513 42.059 0.248 0.000 0.898 417 L HN 0.592 nan 8.230 nan 0.000 0.433 418 E N -0.747 119.143 120.200 -0.517 0.000 2.058 418 E HA -0.284 4.061 4.350 -0.008 0.000 0.194 418 E C 2.210 178.590 176.600 -0.367 0.000 0.997 418 E CA 1.703 57.565 56.400 -0.897 0.000 0.801 418 E CB -0.271 28.721 29.700 -1.180 0.000 0.746 418 E HN 0.426 nan 8.360 nan 0.000 0.450 419 L N 1.281 122.366 121.223 -0.231 0.000 2.046 419 L HA -0.216 4.119 4.340 -0.008 0.000 0.208 419 L C 2.510 179.332 176.870 -0.079 0.000 1.077 419 L CA 2.156 56.922 54.840 -0.124 0.000 0.747 419 L CB -0.760 41.250 42.059 -0.082 0.000 0.896 419 L HN 0.182 nan 8.230 nan 0.000 0.432 420 Q N -0.353 119.410 119.800 -0.061 0.000 2.061 420 Q HA -0.204 4.131 4.340 -0.008 0.000 0.204 420 Q C 2.056 178.056 176.000 -0.001 0.000 0.984 420 Q CA 2.297 58.082 55.803 -0.030 0.000 0.846 420 Q CB -0.549 28.180 28.738 -0.016 0.000 0.902 420 Q HN 0.626 nan 8.270 nan 0.000 0.421 421 L N -0.300 120.928 121.223 0.009 0.000 2.156 421 L HA -0.097 4.238 4.340 -0.008 0.000 0.208 421 L C 2.401 179.310 176.870 0.065 0.000 1.095 421 L CA 1.194 56.086 54.840 0.086 0.000 0.770 421 L CB -0.325 41.759 42.059 0.042 0.000 0.914 421 L HN 0.154 nan 8.230 nan 0.000 0.439 422 K N 0.196 120.590 120.400 -0.011 0.000 2.097 422 K HA -0.103 4.212 4.320 -0.008 0.000 0.205 422 K C 2.061 178.654 176.600 -0.012 0.000 1.050 422 K CA 1.170 57.448 56.287 -0.015 0.000 0.938 422 K CB -0.031 32.440 32.500 -0.048 0.000 0.718 422 K HN 0.234 nan 8.250 nan 0.000 0.442 423 L N 0.207 121.415 121.223 -0.026 0.000 2.162 423 L HA -0.075 4.261 4.340 -0.008 0.000 0.205 423 L C 2.057 178.886 176.870 -0.069 0.000 1.086 423 L CA 0.698 55.513 54.840 -0.040 0.000 0.778 423 L CB -0.238 41.796 42.059 -0.041 0.000 0.928 423 L HN 0.174 nan 8.230 nan 0.000 0.446 424 N N -0.982 117.666 118.700 -0.087 0.000 2.376 424 N HA -0.084 4.651 4.740 -0.008 0.000 0.177 424 N C 0.538 175.787 175.510 -0.435 0.000 1.024 424 N CA 0.855 53.761 53.050 -0.239 0.000 0.893 424 N CB 0.335 38.677 38.487 -0.241 0.000 0.980 424 N HN 0.263 nan 8.380 nan 0.000 0.439 425 H N -0.707 118.328 119.070 -0.059 0.000 2.439 425 H HA 0.241 4.795 4.556 -0.003 0.000 0.230 425 H C -1.803 173.499 175.328 -0.044 0.000 1.420 425 H CA -1.154 54.860 56.048 -0.055 0.000 1.305 425 H CB 1.373 31.096 29.762 -0.065 0.000 1.667 425 H HN 0.283 nan 8.280 nan 0.000 0.515 426 P HA -0.107 nan 4.420 nan 0.000 0.222 426 P C 0.868 178.177 177.300 0.015 0.000 1.147 426 P CA 1.015 64.121 63.100 0.011 0.000 0.790 426 P CB 0.614 32.307 31.700 -0.012 0.000 0.780 427 E N -0.467 119.745 120.200 0.019 0.000 2.444 427 E HA 0.111 4.456 4.350 -0.008 0.000 0.191 427 E C 0.245 176.854 176.600 0.015 0.000 1.041 427 E CA 0.114 56.521 56.400 0.012 0.000 0.883 427 E CB 0.156 29.858 29.700 0.004 0.000 1.024 427 E HN 0.046 nan 8.360 nan 0.000 0.470 428 S N 0.935 116.651 115.700 0.027 0.000 2.532 428 S HA 0.219 4.684 4.470 -0.008 0.000 0.318 428 S C -0.290 174.307 174.600 -0.005 0.000 1.083 428 S CA -0.367 57.835 58.200 0.004 0.000 1.131 428 S CB 0.616 63.814 63.200 -0.004 0.000 0.973 428 S HN 0.029 nan 8.310 nan 0.000 0.468 429 S N 3.625 119.321 115.700 -0.008 0.000 2.531 429 S HA 0.170 4.635 4.470 -0.008 0.000 0.279 429 S C 0.475 175.074 174.600 -0.001 0.000 1.305 429 S CA 0.108 58.308 58.200 0.000 0.000 1.058 429 S CB 0.084 63.283 63.200 -0.001 0.000 0.899 429 S HN 0.803 nan 8.310 nan 0.000 0.493 430 Q N 1.584 121.397 119.800 0.022 0.000 2.461 430 Q HA -0.210 4.126 4.340 -0.008 0.000 0.273 430 Q C 0.606 176.615 176.000 0.015 0.000 1.163 430 Q CA 0.670 56.495 55.803 0.036 0.000 0.929 430 Q CB -2.087 26.661 28.738 0.016 0.000 1.334 430 Q HN 0.796 nan 8.270 nan 0.000 0.499 431 L N -0.743 120.482 121.223 0.003 0.000 2.079 431 L HA -0.117 4.218 4.340 -0.008 0.000 0.210 431 L C 1.825 178.696 176.870 0.000 0.000 1.081 431 L CA 2.199 57.004 54.840 -0.058 0.000 0.752 431 L CB -0.537 41.443 42.059 -0.132 0.000 0.896 431 L HN 0.349 nan 8.230 nan 0.000 0.433 432 F N 0.647 120.548 119.950 -0.082 0.000 2.043 432 F HA -0.249 4.272 4.527 -0.009 0.000 0.297 432 F C 2.364 178.150 175.800 -0.023 0.000 1.121 432 F CA 1.748 59.721 58.000 -0.045 0.000 1.199 432 F CB -1.069 37.924 39.000 -0.012 0.000 0.968 432 F HN 0.168 nan 8.300 nan 0.000 0.478 433 A N 0.124 122.876 122.820 -0.114 0.000 1.908 433 A HA -0.245 4.070 4.320 -0.008 0.000 0.218 433 A C 2.276 179.779 177.584 -0.136 0.000 1.181 433 A CA 2.120 54.045 52.037 -0.188 0.000 0.627 433 A CB -0.773 18.186 19.000 -0.068 0.000 0.818 433 A HN 0.505 nan 8.150 nan 0.000 0.445 434 K N -1.011 119.333 120.400 -0.093 0.000 2.097 434 K HA -0.078 4.238 4.320 -0.008 0.000 0.205 434 K C 1.916 178.455 176.600 -0.102 0.000 1.050 434 K CA 1.246 57.482 56.287 -0.086 0.000 0.938 434 K CB -0.322 32.120 32.500 -0.097 0.000 0.718 434 K HN 0.391 nan 8.250 nan 0.000 0.442 435 L N 1.494 122.625 121.223 -0.153 0.000 2.005 435 L HA -0.130 4.205 4.340 -0.008 0.000 0.207 435 L C 1.833 178.670 176.870 -0.054 0.000 1.072 435 L CA 1.557 56.273 54.840 -0.206 0.000 0.744 435 L CB -0.477 41.395 42.059 -0.312 0.000 0.895 435 L HN 0.122 nan 8.230 nan 0.000 0.433 436 L N -0.808 120.374 121.223 -0.068 0.000 2.042 436 L HA -0.285 4.050 4.340 -0.008 0.000 0.210 436 L C 2.658 179.564 176.870 0.059 0.000 1.076 436 L CA 1.580 56.428 54.840 0.013 0.000 0.749 436 L CB -0.748 41.193 42.059 -0.197 0.000 0.893 436 L HN 0.420 nan 8.230 nan 0.000 0.432 437 Q N -0.082 119.723 119.800 0.009 0.000 2.234 437 Q HA -0.250 4.085 4.340 -0.008 0.000 0.206 437 Q C 2.094 178.160 176.000 0.110 0.000 0.980 437 Q CA 1.340 57.166 55.803 0.039 0.000 0.869 437 Q CB -0.082 28.661 28.738 0.009 0.000 0.912 437 Q HN 0.286 nan 8.270 nan 0.000 0.436 438 K N 0.327 120.830 120.400 0.171 0.000 2.362 438 K HA -0.021 4.295 4.320 -0.008 0.000 0.200 438 K C 1.747 178.550 176.600 0.338 0.000 1.046 438 K CA 0.790 57.268 56.287 0.319 0.000 0.952 438 K CB 0.084 32.871 32.500 0.479 0.000 0.753 438 K HN 0.220 nan 8.250 nan 0.000 0.466 439 M N -0.480 119.300 119.600 0.299 0.000 2.358 439 M HA -0.143 4.332 4.480 -0.008 0.000 0.264 439 M C 1.567 177.925 176.300 0.096 0.000 1.064 439 M CA 1.333 56.764 55.300 0.218 0.000 1.093 439 M CB -0.473 32.241 32.600 0.190 0.000 1.401 439 M HN 0.053 nan 8.290 nan 0.000 0.440 440 T N 0.467 115.074 114.554 0.089 0.000 2.737 440 T HA -0.127 4.218 4.350 -0.008 0.000 0.265 440 T C 1.382 176.095 174.700 0.021 0.000 1.038 440 T CA 1.352 63.476 62.100 0.041 0.000 1.144 440 T CB -0.264 68.629 68.868 0.041 0.000 0.866 440 T HN 0.357 nan 8.240 nan 0.000 0.434 441 D N 1.097 121.536 120.400 0.065 0.000 2.117 441 D HA -0.008 4.627 4.640 -0.008 0.000 0.197 441 D C 2.214 178.410 176.300 -0.174 0.000 0.987 441 D CA 0.729 54.748 54.000 0.032 0.000 0.829 441 D CB -0.345 40.603 40.800 0.246 0.000 0.961 441 D HN 0.296 nan 8.370 nan 0.000 0.460 442 L N 0.423 121.497 121.223 -0.248 0.000 2.012 442 L HA -0.211 4.125 4.340 -0.008 0.000 0.210 442 L C 2.602 179.375 176.870 -0.161 0.000 1.073 442 L CA 1.064 55.682 54.840 -0.370 0.000 0.748 442 L CB -0.247 41.682 42.059 -0.217 0.000 0.891 442 L HN -0.040 nan 8.230 nan 0.000 0.431 443 R N -0.320 120.131 120.500 -0.081 0.000 2.096 443 R HA -0.157 4.178 4.340 -0.008 0.000 0.235 443 R C 2.296 178.537 176.300 -0.098 0.000 1.127 443 R CA 1.272 57.333 56.100 -0.065 0.000 0.968 443 R CB -0.184 30.071 30.300 -0.074 0.000 0.861 443 R HN 0.294 nan 8.270 nan 0.000 0.440 444 Q N 0.033 119.773 119.800 -0.100 0.000 2.172 444 Q HA -0.037 4.298 4.340 -0.008 0.000 0.200 444 Q C 2.191 178.130 176.000 -0.101 0.000 0.964 444 Q CA 1.276 57.025 55.803 -0.091 0.000 0.855 444 Q CB -0.069 28.632 28.738 -0.061 0.000 0.918 444 Q HN 0.446 nan 8.270 nan 0.000 0.444 445 I N -0.058 120.409 120.570 -0.172 0.000 2.163 445 I HA -0.266 3.899 4.170 -0.008 0.000 0.243 445 I C 2.242 178.265 176.117 -0.157 0.000 1.085 445 I CA 0.929 62.071 61.300 -0.264 0.000 1.347 445 I CB -0.351 37.316 38.000 -0.557 0.000 1.044 445 I HN -0.029 nan 8.210 nan 0.000 0.408 446 V N 0.097 120.003 119.914 -0.015 0.000 2.307 446 V HA -0.280 3.835 4.120 -0.008 0.000 0.245 446 V C 2.494 178.689 176.094 0.168 0.000 1.045 446 V CA 2.397 64.814 62.300 0.196 0.000 1.024 446 V CB -0.890 31.111 31.823 0.296 0.000 0.651 446 V HN 0.444 nan 8.190 nan 0.000 0.449 447 T N -0.375 114.203 114.554 0.041 0.000 2.684 447 T HA -0.271 4.074 4.350 -0.008 0.000 0.267 447 T C 1.911 176.631 174.700 0.033 0.000 1.036 447 T CA 2.122 64.224 62.100 0.004 0.000 1.148 447 T CB -0.183 68.623 68.868 -0.103 0.000 0.863 447 T HN 0.730 nan 8.240 nan 0.000 0.436 448 E N -0.381 119.829 120.200 0.016 0.000 2.152 448 E HA -0.172 4.173 4.350 -0.008 0.000 0.192 448 E C 2.083 178.713 176.600 0.051 0.000 0.983 448 E CA 0.698 57.106 56.400 0.014 0.000 0.818 448 E CB -0.197 29.498 29.700 -0.008 0.000 0.758 448 E HN 0.641 nan 8.360 nan 0.000 0.467 449 H N 0.653 119.716 119.070 -0.012 0.000 2.353 449 H HA -0.119 4.433 4.556 -0.007 0.000 0.300 449 H C 2.235 177.568 175.328 0.007 0.000 1.090 449 H CA 2.078 58.143 56.048 0.029 0.000 1.327 449 H CB 0.224 30.032 29.762 0.077 0.000 1.383 449 H HN 0.271 nan 8.280 nan 0.000 0.508 450 V N -0.658 119.275 119.914 0.032 0.000 2.490 450 V HA -0.209 3.906 4.120 -0.008 0.000 0.250 450 V C 2.207 178.240 176.094 -0.102 0.000 1.061 450 V CA 1.626 63.889 62.300 -0.061 0.000 1.064 450 V CB -0.701 31.179 31.823 0.095 0.000 0.670 450 V HN 0.337 nan 8.190 nan 0.000 0.461 451 Q N -0.165 119.602 119.800 -0.057 0.000 2.061 451 Q HA -0.181 4.155 4.340 -0.008 0.000 0.204 451 Q C 2.294 178.223 176.000 -0.118 0.000 0.984 451 Q CA 2.189 57.952 55.803 -0.067 0.000 0.846 451 Q CB -0.340 28.374 28.738 -0.040 0.000 0.902 451 Q HN 0.663 nan 8.270 nan 0.000 0.421 452 L N 0.695 121.832 121.223 -0.143 0.000 2.017 452 L HA -0.172 4.163 4.340 -0.008 0.000 0.208 452 L C 2.038 178.749 176.870 -0.265 0.000 1.073 452 L CA 1.506 56.235 54.840 -0.186 0.000 0.745 452 L CB -0.489 41.488 42.059 -0.136 0.000 0.894 452 L HN 0.192 nan 8.230 nan 0.000 0.432 453 L N -0.787 120.242 121.223 -0.325 0.000 2.081 453 L HA -0.293 4.042 4.340 -0.008 0.000 0.212 453 L C 2.696 179.429 176.870 -0.228 0.000 1.080 453 L CA 1.647 56.301 54.840 -0.309 0.000 0.754 453 L CB -0.603 41.201 42.059 -0.425 0.000 0.893 453 L HN 0.464 nan 8.230 nan 0.000 0.433 454 Q N -0.885 118.802 119.800 -0.187 0.000 2.079 454 Q HA -0.152 4.184 4.340 -0.008 0.000 0.200 454 Q C 2.363 178.280 176.000 -0.138 0.000 0.974 454 Q CA 1.388 57.109 55.803 -0.135 0.000 0.840 454 Q CB -0.185 28.496 28.738 -0.096 0.000 0.898 454 Q HN 0.386 nan 8.270 nan 0.000 0.430 455 V N 1.497 121.316 119.914 -0.158 0.000 2.287 455 V HA -0.277 3.838 4.120 -0.008 0.000 0.248 455 V C 2.249 178.211 176.094 -0.219 0.000 1.053 455 V CA 1.402 63.599 62.300 -0.172 0.000 1.027 455 V CB -0.560 31.154 31.823 -0.181 0.000 0.646 455 V HN 0.327 nan 8.190 nan 0.000 0.447 456 I N 0.194 120.591 120.570 -0.288 0.000 2.163 456 I HA -0.241 3.924 4.170 -0.008 0.000 0.243 456 I C 2.630 178.629 176.117 -0.195 0.000 1.085 456 I CA 1.646 62.747 61.300 -0.332 0.000 1.347 456 I CB -1.558 36.190 38.000 -0.420 0.000 1.044 456 I HN 0.258 nan 8.210 nan 0.000 0.408 457 K N 0.834 121.143 120.400 -0.152 0.000 2.020 457 K HA -0.173 4.142 4.320 -0.008 0.000 0.212 457 K C 2.138 178.687 176.600 -0.084 0.000 1.050 457 K CA 1.354 57.583 56.287 -0.097 0.000 0.929 457 K CB -0.334 32.113 32.500 -0.088 0.000 0.714 457 K HN 0.350 nan 8.250 nan 0.000 0.443 458 K N 0.078 120.422 120.400 -0.093 0.000 2.147 458 K HA -0.081 4.234 4.320 -0.008 0.000 0.205 458 K C 2.232 178.785 176.600 -0.077 0.000 1.049 458 K CA 2.086 58.328 56.287 -0.076 0.000 0.936 458 K CB -0.586 31.868 32.500 -0.077 0.000 0.722 458 K HN 0.708 nan 8.250 nan 0.000 0.446 459 T N -2.161 112.331 114.554 -0.103 0.000 2.985 459 T HA 0.148 4.493 4.350 -0.008 0.000 0.254 459 T C 0.462 175.110 174.700 -0.087 0.000 1.021 459 T CA -0.373 61.667 62.100 -0.100 0.000 0.957 459 T CB 0.553 69.342 68.868 -0.132 0.000 1.047 459 T HN -0.115 nan 8.240 nan 0.000 0.511 460 E N 2.077 122.227 120.200 -0.082 0.000 2.281 460 E HA 0.578 4.923 4.350 -0.008 0.000 0.262 460 E C -0.502 176.088 176.600 -0.017 0.000 0.933 460 E CA -0.465 55.912 56.400 -0.037 0.000 0.809 460 E CB 2.097 31.787 29.700 -0.018 0.000 1.242 460 E HN 0.471 nan 8.360 nan 0.000 0.418 461 T N -2.352 112.204 114.554 0.003 0.000 2.888 461 T HA 0.396 4.741 4.350 -0.008 0.000 0.288 461 T C -0.187 174.524 174.700 0.018 0.000 1.063 461 T CA -0.684 61.419 62.100 0.006 0.000 1.010 461 T CB 1.144 70.014 68.868 0.003 0.000 1.214 461 T HN 0.346 nan 8.240 nan 0.000 0.533 462 D N -0.899 119.510 120.400 0.015 0.000 3.046 462 D HA -0.142 4.493 4.640 -0.008 0.000 0.210 462 D C -0.220 176.097 176.300 0.027 0.000 1.124 462 D CA 1.098 55.109 54.000 0.017 0.000 0.986 462 D CB -1.381 39.427 40.800 0.014 0.000 1.118 462 D HN 0.663 nan 8.370 nan 0.000 0.416 463 M N 0.727 120.351 119.600 0.040 0.000 2.105 463 M HA 0.379 4.854 4.480 -0.008 0.000 0.350 463 M C 1.113 177.451 176.300 0.063 0.000 1.308 463 M CA 0.252 55.590 55.300 0.063 0.000 1.108 463 M CB 1.232 33.889 32.600 0.095 0.000 1.622 463 M HN 0.113 nan 8.290 nan 0.000 0.468 464 S N 3.672 119.408 115.700 0.060 0.000 2.603 464 S HA 0.684 5.149 4.470 -0.008 0.000 0.268 464 S C -0.545 174.107 174.600 0.088 0.000 1.317 464 S CA -0.365 57.868 58.200 0.055 0.000 1.012 464 S CB 0.578 63.797 63.200 0.032 0.000 0.926 464 S HN 0.681 nan 8.310 nan 0.000 0.539 465 L N 2.138 123.413 121.223 0.086 0.000 2.470 465 L HA 0.300 4.636 4.340 -0.008 0.000 0.268 465 L C -0.341 176.611 176.870 0.136 0.000 0.964 465 L CA -0.628 54.292 54.840 0.134 0.000 0.839 465 L CB 2.073 44.219 42.059 0.145 0.000 1.276 465 L HN 0.861 nan 8.230 nan 0.000 0.403 466 H N 5.986 125.107 119.070 0.086 0.000 2.964 466 H HA 0.096 4.647 4.556 -0.007 0.000 0.328 466 H C -1.788 173.577 175.328 0.062 0.000 1.030 466 H CA -0.879 55.210 56.048 0.068 0.000 1.445 466 H CB 1.552 31.363 29.762 0.080 0.000 1.449 466 H HN 0.434 nan 8.280 nan 0.000 0.581 467 P HA -0.186 nan 4.420 nan 0.000 0.217 467 P C 1.799 179.191 177.300 0.152 0.000 1.148 467 P CA 0.753 63.880 63.100 0.044 0.000 0.828 467 P CB 0.415 32.075 31.700 -0.068 0.000 0.783 468 L N -0.955 120.474 121.223 0.343 0.000 2.017 468 L HA -0.145 4.190 4.340 -0.008 0.000 0.208 468 L C 2.850 179.759 176.870 0.064 0.000 1.073 468 L CA 1.710 56.647 54.840 0.162 0.000 0.745 468 L CB -1.384 40.728 42.059 0.088 0.000 0.894 468 L HN -0.132 nan 8.230 nan 0.000 0.432 469 L N -1.542 119.755 121.223 0.122 0.000 2.027 469 L HA -0.227 4.109 4.340 -0.008 0.000 0.206 469 L C 2.616 179.581 176.870 0.158 0.000 1.074 469 L CA 1.162 56.049 54.840 0.078 0.000 0.745 469 L CB -0.710 41.491 42.059 0.236 0.000 0.898 469 L HN 0.367 nan 8.230 nan 0.000 0.433 470 Q N -0.187 119.730 119.800 0.195 0.000 2.112 470 Q HA -0.281 4.055 4.340 -0.008 0.000 0.206 470 Q C 2.131 178.193 176.000 0.103 0.000 0.987 470 Q CA 1.793 57.699 55.803 0.171 0.000 0.858 470 Q CB -0.104 28.700 28.738 0.111 0.000 0.905 470 Q HN 0.350 nan 8.270 nan 0.000 0.420 471 E N 0.915 121.144 120.200 0.049 0.000 2.047 471 E HA -0.120 4.226 4.350 -0.008 0.000 0.191 471 E C 1.744 178.311 176.600 -0.055 0.000 0.987 471 E CA 0.947 57.348 56.400 0.001 0.000 0.799 471 E CB -0.196 29.503 29.700 -0.002 0.000 0.752 471 E HN 0.308 nan 8.360 nan 0.000 0.449 472 I N -0.277 120.223 120.570 -0.117 0.000 2.163 472 I HA -0.295 3.870 4.170 -0.008 0.000 0.243 472 I C 1.705 177.696 176.117 -0.210 0.000 1.085 472 I CA 1.238 62.400 61.300 -0.229 0.000 1.347 472 I CB -0.301 37.501 38.000 -0.331 0.000 1.044 472 I HN 0.173 nan 8.210 nan 0.000 0.408 473 Y N 0.762 121.051 120.300 -0.018 0.000 2.571 473 Y HA -0.001 4.544 4.550 -0.008 0.000 0.294 473 Y C 1.347 177.211 175.900 -0.060 0.000 1.141 473 Y CA 0.226 58.303 58.100 -0.038 0.000 1.308 473 Y CB -0.535 37.932 38.460 0.011 0.000 1.002 473 Y HN 0.021 nan 8.280 nan 0.000 0.551 474 K N 1.775 122.218 120.400 0.072 0.000 2.402 474 K HA -0.067 4.248 4.320 -0.008 0.000 0.285 474 K C -0.383 176.205 176.600 -0.020 0.000 1.054 474 K CA 0.398 56.703 56.287 0.029 0.000 1.001 474 K CB -0.007 32.503 32.500 0.017 0.000 0.946 474 K HN 0.293 nan 8.250 nan 0.000 0.473 475 D N 1.949 122.348 120.400 -0.002 0.000 2.945 475 D HA -0.228 4.407 4.640 -0.008 0.000 0.225 475 D C -0.469 175.796 176.300 -0.059 0.000 1.158 475 D CA 0.691 54.687 54.000 -0.007 0.000 0.805 475 D CB -1.016 39.785 40.800 0.003 0.000 1.098 475 D HN 0.394 nan 8.370 nan 0.000 0.426 476 L N 1.146 122.314 121.223 -0.092 0.000 2.282 476 L HA 0.264 4.599 4.340 -0.008 0.000 0.287 476 L C -0.268 176.569 176.870 -0.055 0.000 1.075 476 L CA -0.169 54.519 54.840 -0.254 0.000 0.839 476 L CB -0.079 41.839 42.059 -0.236 0.000 1.219 476 L HN 0.081 nan 8.230 nan 0.000 0.434 477 Y N 0.000 120.402 120.300 0.171 0.000 2.660 477 Y HA 0.000 4.545 4.550 -0.008 0.000 0.201 477 Y CA 0.000 58.182 58.100 0.137 0.000 1.940 477 Y CB 0.000 38.543 38.460 0.138 0.000 1.050 477 Y HN 0.000 nan 8.280 nan 0.000 0.758