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 3kfc_1_C DATA FIRST_RESID 220 DATA SEQUENCE LTAAQELMIQ QLVAAQLQCN KRSXXXXXXX XXXXXXXXXX XXXXXXXXFA DATA SEQUENCE HFTELAIISV QEIVDFAKQV PGFLQLGRED QIALLKASTI EIMLLETARR DATA SEQUENCE YNHETECITF LKDFTYSKDD XXXXXXXXXF INPIFEFSRA MRRLGLDDAE DATA SEQUENCE YALLIAINIF SADRPNVQEP GRVEALQQPY VEALLSYTRI KRPQDQLRFP DATA SEQUENCE RMLMKLVSLR TLSSVHSEQV 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 220 L HA 0.000 nan 4.340 nan 0.000 0.249 220 L C 0.000 176.872 176.870 0.003 0.000 1.165 220 L CA 0.000 54.843 54.840 0.005 0.000 0.813 220 L CB 0.000 42.079 42.059 0.033 0.000 0.961 221 T N -1.081 113.473 114.554 -0.000 0.000 2.882 221 T HA 0.522 4.872 4.350 0.000 0.000 0.287 221 T C 1.213 175.914 174.700 0.002 0.000 1.014 221 T CA 0.161 62.259 62.100 -0.004 0.000 1.049 221 T CB 1.771 70.631 68.868 -0.012 0.000 1.001 221 T HN 0.717 nan 8.240 nan 0.000 0.525 222 A N 1.842 124.662 122.820 -0.000 0.000 1.948 222 A HA 0.093 4.413 4.320 0.000 0.000 0.220 222 A C 2.637 180.221 177.584 0.001 0.000 1.177 222 A CA 2.074 54.112 52.037 0.003 0.000 0.636 222 A CB -1.529 17.471 19.000 0.000 0.000 0.815 222 A HN 1.297 nan 8.150 nan 0.000 0.449 223 A N -0.835 121.980 122.820 -0.008 0.000 1.930 223 A HA -0.155 4.165 4.320 0.000 0.000 0.217 223 A C 2.115 179.686 177.584 -0.021 0.000 1.175 223 A CA 1.516 53.542 52.037 -0.017 0.000 0.627 223 A CB -0.490 18.493 19.000 -0.028 0.000 0.815 223 A HN 0.670 nan 8.150 nan 0.000 0.443 224 Q N -0.403 119.387 119.800 -0.017 0.000 2.079 224 Q HA -0.180 4.160 4.340 0.000 0.000 0.200 224 Q C 1.962 177.976 176.000 0.023 0.000 0.974 224 Q CA 1.489 57.287 55.803 -0.009 0.000 0.840 224 Q CB -0.235 28.504 28.738 0.001 0.000 0.898 224 Q HN 0.742 nan 8.270 nan 0.000 0.430 225 E N 0.753 120.973 120.200 0.033 0.000 2.070 225 E HA -0.234 4.116 4.350 0.000 0.000 0.197 225 E C 2.030 178.654 176.600 0.039 0.000 1.004 225 E CA 1.154 57.583 56.400 0.048 0.000 0.805 225 E CB -0.172 29.553 29.700 0.042 0.000 0.744 225 E HN 0.187 nan 8.360 nan 0.000 0.451 226 L N 0.651 121.888 121.223 0.024 0.000 2.079 226 L HA -0.187 4.153 4.340 0.000 0.000 0.210 226 L C 2.303 179.190 176.870 0.028 0.000 1.081 226 L CA 1.607 56.460 54.840 0.021 0.000 0.752 226 L CB -0.217 41.849 42.059 0.010 0.000 0.896 226 L HN 0.186 nan 8.230 nan 0.000 0.433 227 M N -1.077 118.538 119.600 0.025 0.000 2.099 227 M HA -0.191 4.289 4.480 0.000 0.000 0.262 227 M C 2.214 178.568 176.300 0.091 0.000 1.067 227 M CA 1.973 57.300 55.300 0.045 0.000 1.124 227 M CB -0.138 32.452 32.600 -0.017 0.000 1.353 227 M HN 0.321 nan 8.290 nan 0.000 0.410 228 I N 0.016 120.628 120.570 0.071 0.000 2.315 228 I HA -0.296 3.875 4.170 0.000 0.000 0.248 228 I C 2.268 178.414 176.117 0.050 0.000 1.117 228 I CA 1.243 62.579 61.300 0.060 0.000 1.404 228 I CB -0.358 37.655 38.000 0.022 0.000 1.071 228 I HN 0.410 nan 8.210 nan 0.000 0.419 229 Q N -0.056 119.774 119.800 0.049 0.000 2.230 229 Q HA -0.247 4.093 4.340 0.000 0.000 0.202 229 Q C 2.115 178.140 176.000 0.041 0.000 0.963 229 Q CA 1.072 56.901 55.803 0.044 0.000 0.866 229 Q CB -0.031 28.732 28.738 0.041 0.000 0.931 229 Q HN 0.394 nan 8.270 nan 0.000 0.452 230 Q N 0.878 120.702 119.800 0.040 0.000 2.049 230 Q HA -0.100 4.240 4.340 0.000 0.000 0.198 230 Q C 1.783 177.787 176.000 0.006 0.000 0.971 230 Q CA 1.312 57.128 55.803 0.021 0.000 0.833 230 Q CB -0.067 28.685 28.738 0.024 0.000 0.896 230 Q HN 0.369 nan 8.270 nan 0.000 0.434 231 L N -0.661 120.586 121.223 0.040 0.000 2.083 231 L HA -0.134 4.206 4.340 0.000 0.000 0.209 231 L C 2.270 179.235 176.870 0.159 0.000 1.083 231 L CA 0.740 55.620 54.840 0.067 0.000 0.752 231 L CB -0.530 41.620 42.059 0.153 0.000 0.899 231 L HN 0.117 nan 8.230 nan 0.000 0.433 232 V N 0.178 120.155 119.914 0.104 0.000 2.358 232 V HA -0.228 3.892 4.120 0.000 0.000 0.246 232 V C 2.763 178.908 176.094 0.085 0.000 1.047 232 V CA 1.767 64.123 62.300 0.093 0.000 1.035 232 V CB -0.718 31.139 31.823 0.055 0.000 0.658 232 V HN 0.458 nan 8.190 nan 0.000 0.452 233 A N -0.067 122.788 122.820 0.060 0.000 1.930 233 A HA -0.053 4.267 4.320 0.000 0.000 0.217 233 A C 2.413 180.027 177.584 0.050 0.000 1.175 233 A CA 1.887 53.951 52.037 0.044 0.000 0.627 233 A CB -0.701 18.314 19.000 0.026 0.000 0.815 233 A HN 0.543 nan 8.150 nan 0.000 0.443 234 A N -0.842 122.004 122.820 0.044 0.000 1.877 234 A HA -0.234 4.086 4.320 0.000 0.000 0.216 234 A C 2.168 179.873 177.584 0.202 0.000 1.186 234 A CA 1.769 53.829 52.037 0.039 0.000 0.620 234 A CB -0.601 18.287 19.000 -0.187 0.000 0.822 234 A HN 0.619 nan 8.150 nan 0.000 0.443 235 Q N -1.242 118.748 119.800 0.318 0.000 2.291 235 Q HA -0.096 4.244 4.340 0.000 0.000 0.205 235 Q C 1.839 177.896 176.000 0.095 0.000 0.970 235 Q CA 1.139 57.091 55.803 0.248 0.000 0.876 235 Q CB -0.122 28.720 28.738 0.173 0.000 0.935 235 Q HN 0.591 nan 8.270 nan 0.000 0.455 236 L N -0.047 121.224 121.223 0.081 0.000 2.162 236 L HA -0.096 4.244 4.340 0.000 0.000 0.205 236 L C 1.907 178.800 176.870 0.038 0.000 1.086 236 L CA 1.499 56.365 54.840 0.043 0.000 0.778 236 L CB 0.081 42.163 42.059 0.037 0.000 0.928 236 L HN 0.127 nan 8.230 nan 0.000 0.446 237 Q N -2.065 117.763 119.800 0.047 0.000 2.212 237 Q HA -0.107 4.233 4.340 0.000 0.000 0.199 237 Q C 2.314 178.335 176.000 0.035 0.000 0.950 237 Q CA 1.423 57.247 55.803 0.034 0.000 0.863 237 Q CB -0.098 28.656 28.738 0.027 0.000 0.944 237 Q HN 0.538 nan 8.270 nan 0.000 0.465 238 C N 1.065 120.398 119.300 0.055 0.000 2.435 238 C HA -0.030 4.430 4.460 0.000 0.000 0.279 238 C C 1.863 176.868 174.990 0.026 0.000 1.321 238 C CA 0.421 59.468 59.018 0.049 0.000 1.752 238 C CB -0.745 27.049 27.740 0.090 0.000 1.959 238 C HN 0.521 nan 8.230 nan 0.000 0.500 239 N N 0.426 119.139 118.700 0.021 0.000 2.398 239 N HA -0.023 4.717 4.740 0.000 0.000 0.188 239 N C 1.633 177.153 175.510 0.016 0.000 1.122 239 N CA 0.336 53.393 53.050 0.012 0.000 0.866 239 N CB -0.106 38.380 38.487 -0.001 0.000 0.970 239 N HN 0.617 nan 8.380 nan 0.000 0.462 240 K N 1.136 121.547 120.400 0.018 0.000 2.262 240 K HA 0.132 4.453 4.320 0.000 0.000 0.200 240 K C 0.990 177.600 176.600 0.017 0.000 1.049 240 K CA 0.196 56.493 56.287 0.017 0.000 0.979 240 K CB 0.285 32.795 32.500 0.016 0.000 0.773 240 K HN -0.040 nan 8.250 nan 0.000 0.474 241 R N 1.182 121.691 120.500 0.016 0.000 2.849 241 R HA 0.015 4.355 4.340 0.000 0.000 0.238 241 R C -0.319 175.988 176.300 0.013 0.000 1.403 241 R CA 0.068 56.175 56.100 0.013 0.000 1.303 241 R CB 0.003 30.309 30.300 0.010 0.000 1.191 241 R HN 0.147 nan 8.270 nan 0.000 0.533 269 A N -0.067 122.917 122.820 0.273 0.000 1.972 269 A HA -0.175 4.145 4.320 0.000 0.000 0.219 269 A C 1.741 179.367 177.584 0.070 0.000 1.169 269 A CA 2.272 54.403 52.037 0.157 0.000 0.635 269 A CB -1.305 17.789 19.000 0.157 0.000 0.810 269 A HN 0.734 nan 8.150 nan 0.000 0.446 270 H N -1.867 117.233 119.070 0.050 0.000 2.353 270 H HA -0.111 4.445 4.556 0.000 0.000 0.300 270 H C 1.666 176.944 175.328 -0.084 0.000 1.090 270 H CA 2.227 58.277 56.048 0.003 0.000 1.327 270 H CB -0.248 29.562 29.762 0.079 0.000 1.383 270 H HN 0.510 nan 8.280 nan 0.000 0.508 271 F N -0.316 119.550 119.950 -0.140 0.000 2.186 271 F HA -0.194 4.333 4.527 0.000 0.000 0.299 271 F C 2.627 178.210 175.800 -0.362 0.000 1.090 271 F CA 1.488 59.302 58.000 -0.311 0.000 1.307 271 F CB -0.252 38.535 39.000 -0.355 0.000 1.019 271 F HN 0.162 nan 8.300 nan 0.000 0.489 272 T N -0.503 113.936 114.554 -0.193 0.000 2.720 272 T HA -0.231 4.120 4.350 0.000 0.000 0.268 272 T C 1.678 176.274 174.700 -0.173 0.000 1.037 272 T CA 1.756 63.742 62.100 -0.190 0.000 1.144 272 T CB -0.343 68.454 68.868 -0.119 0.000 0.864 272 T HN 0.337 nan 8.240 nan 0.000 0.444 273 E N 0.510 120.590 120.200 -0.199 0.000 2.106 273 E HA 0.009 4.359 4.350 0.000 0.000 0.192 273 E C 2.213 178.641 176.600 -0.285 0.000 0.984 273 E CA 0.673 56.937 56.400 -0.226 0.000 0.806 273 E CB -0.205 29.337 29.700 -0.263 0.000 0.750 273 E HN 0.422 nan 8.360 nan 0.000 0.458 274 L N 0.479 121.466 121.223 -0.393 0.000 2.093 274 L HA -0.118 4.222 4.340 0.000 0.000 0.208 274 L C 2.575 179.210 176.870 -0.392 0.000 1.085 274 L CA 0.771 55.334 54.840 -0.462 0.000 0.755 274 L CB -0.470 41.153 42.059 -0.727 0.000 0.904 274 L HN 0.141 nan 8.230 nan 0.000 0.435 275 A N 0.831 123.449 122.820 -0.337 0.000 1.865 275 A HA -0.212 4.108 4.320 0.000 0.000 0.217 275 A C 2.206 179.686 177.584 -0.172 0.000 1.191 275 A CA 1.711 53.605 52.037 -0.238 0.000 0.623 275 A CB -0.762 18.136 19.000 -0.171 0.000 0.826 275 A HN 0.329 nan 8.150 nan 0.000 0.444 276 I N -0.326 120.155 120.570 -0.148 0.000 2.194 276 I HA -0.303 3.867 4.170 0.000 0.000 0.246 276 I C 2.294 178.350 176.117 -0.103 0.000 1.093 276 I CA 1.502 62.739 61.300 -0.106 0.000 1.355 276 I CB -0.388 37.559 38.000 -0.090 0.000 1.046 276 I HN 0.323 nan 8.210 nan 0.000 0.413 277 I N 0.118 120.611 120.570 -0.128 0.000 2.226 277 I HA -0.277 3.893 4.170 0.000 0.000 0.245 277 I C 2.568 178.629 176.117 -0.094 0.000 1.100 277 I CA 1.339 62.576 61.300 -0.106 0.000 1.374 277 I CB -0.298 37.632 38.000 -0.118 0.000 1.057 277 I HN 0.171 nan 8.210 nan 0.000 0.413 278 S N 0.354 115.981 115.700 -0.122 0.000 2.355 278 S HA -0.131 4.339 4.470 0.000 0.000 0.222 278 S C 2.118 176.665 174.600 -0.089 0.000 1.031 278 S CA 1.267 59.403 58.200 -0.108 0.000 0.993 278 S CB -0.468 62.651 63.200 -0.135 0.000 0.859 278 S HN 0.243 nan 8.310 nan 0.000 0.453 279 V N 1.794 121.655 119.914 -0.087 0.000 2.380 279 V HA -0.256 3.864 4.120 0.000 0.000 0.251 279 V C 2.516 178.581 176.094 -0.049 0.000 1.063 279 V CA 1.923 64.184 62.300 -0.066 0.000 1.055 279 V CB -0.756 31.033 31.823 -0.056 0.000 0.657 279 V HN 0.443 nan 8.190 nan 0.000 0.455 280 Q N -0.586 119.185 119.800 -0.048 0.000 2.187 280 Q HA -0.149 4.191 4.340 0.000 0.000 0.199 280 Q C 2.305 178.290 176.000 -0.026 0.000 0.957 280 Q CA 1.231 57.014 55.803 -0.033 0.000 0.857 280 Q CB 0.032 28.750 28.738 -0.033 0.000 0.929 280 Q HN 0.699 nan 8.270 nan 0.000 0.453 281 E N -0.093 120.087 120.200 -0.033 0.000 2.107 281 E HA -0.140 4.210 4.350 0.000 0.000 0.191 281 E C 1.820 178.417 176.600 -0.005 0.000 0.982 281 E CA 0.794 57.183 56.400 -0.018 0.000 0.809 281 E CB 0.086 29.766 29.700 -0.034 0.000 0.756 281 E HN 0.392 nan 8.360 nan 0.000 0.459 282 I N 0.436 120.983 120.570 -0.039 0.000 2.252 282 I HA -0.234 3.936 4.170 0.000 0.000 0.245 282 I C 2.326 178.427 176.117 -0.025 0.000 1.102 282 I CA 0.639 61.912 61.300 -0.044 0.000 1.385 282 I CB -0.128 37.822 38.000 -0.084 0.000 1.064 282 I HN -0.037 nan 8.210 nan 0.000 0.414 283 V N 0.771 120.661 119.914 -0.040 0.000 2.287 283 V HA -0.327 3.793 4.120 0.000 0.000 0.248 283 V C 2.031 178.083 176.094 -0.070 0.000 1.053 283 V CA 2.105 64.371 62.300 -0.056 0.000 1.027 283 V CB -0.597 31.214 31.823 -0.020 0.000 0.646 283 V HN 0.410 nan 8.190 nan 0.000 0.447 284 D N -1.071 119.315 120.400 -0.024 0.000 2.183 284 D HA -0.120 4.520 4.640 0.000 0.000 0.203 284 D C 1.823 178.105 176.300 -0.031 0.000 0.969 284 D CA 0.925 54.912 54.000 -0.022 0.000 0.842 284 D CB -0.213 40.588 40.800 0.002 0.000 0.957 284 D HN 0.447 nan 8.370 nan 0.000 0.484 285 F N 1.803 121.669 119.950 -0.140 0.000 2.075 285 F HA -0.182 4.345 4.527 0.000 0.000 0.297 285 F C 2.223 177.878 175.800 -0.241 0.000 1.113 285 F CA 1.753 59.660 58.000 -0.155 0.000 1.218 285 F CB -0.317 38.595 39.000 -0.146 0.000 0.984 285 F HN -0.054 nan 8.300 nan 0.000 0.472 286 A N 0.320 122.994 122.820 -0.242 0.000 1.917 286 A HA -0.267 4.053 4.320 0.000 0.000 0.219 286 A C 2.209 179.276 177.584 -0.861 0.000 1.182 286 A CA 2.115 53.725 52.037 -0.711 0.000 0.633 286 A CB -0.819 17.588 19.000 -0.987 0.000 0.819 286 A HN 0.507 nan 8.150 nan 0.000 0.448 287 K N -0.620 119.488 120.400 -0.487 0.000 2.209 287 K HA -0.142 4.178 4.320 0.000 0.000 0.204 287 K C 1.789 178.331 176.600 -0.095 0.000 1.048 287 K CA 1.486 57.684 56.287 -0.149 0.000 0.940 287 K CB -0.114 32.362 32.500 -0.039 0.000 0.729 287 K HN 0.642 nan 8.250 nan 0.000 0.451 288 Q N 0.356 120.020 119.800 -0.228 0.000 2.319 288 Q HA 0.077 4.417 4.340 0.000 0.000 0.202 288 Q C -0.417 175.436 176.000 -0.245 0.000 0.896 288 Q CA -0.061 55.618 55.803 -0.207 0.000 0.942 288 Q CB 0.833 29.423 28.738 -0.246 0.000 1.083 288 Q HN -0.001 nan 8.270 nan 0.000 0.510 289 V N 3.834 123.580 119.914 -0.280 0.000 2.405 289 V HA 0.126 4.246 4.120 0.000 0.000 0.264 289 V C -2.147 174.056 176.094 0.182 0.000 1.048 289 V CA -1.575 60.651 62.300 -0.122 0.000 0.966 289 V CB 0.243 31.951 31.823 -0.191 0.000 1.015 289 V HN 0.050 nan 8.190 nan 0.000 0.477 290 P HA 0.182 nan 4.420 nan 0.000 0.262 290 P C 1.048 178.546 177.300 0.330 0.000 1.182 290 P CA 1.494 64.737 63.100 0.238 0.000 0.761 290 P CB 0.547 32.358 31.700 0.186 0.000 0.795 291 G N 2.395 111.327 108.800 0.220 0.000 2.254 291 G HA2 -0.359 3.602 3.960 0.000 0.000 0.225 291 G HA3 -0.359 3.602 3.960 0.000 0.000 0.225 291 G C 0.868 175.919 174.900 0.251 0.000 1.003 291 G CA 0.139 45.312 45.100 0.121 0.000 0.622 291 G HN 0.488 nan 8.290 nan 0.000 0.507 292 F N 1.455 121.608 119.950 0.338 0.000 2.102 292 F HA 0.254 4.781 4.527 0.000 0.000 0.298 292 F C 2.345 178.242 175.800 0.162 0.000 1.105 292 F CA 2.143 60.337 58.000 0.324 0.000 1.239 292 F CB -0.125 38.988 39.000 0.188 0.000 0.991 292 F HN 0.172 nan 8.300 nan 0.000 0.474 293 L N 0.513 121.867 121.223 0.218 0.000 2.599 293 L HA -0.071 4.269 4.340 0.000 0.000 0.230 293 L C 1.943 178.819 176.870 0.010 0.000 1.141 293 L CA 0.389 55.278 54.840 0.081 0.000 0.877 293 L CB -0.606 41.533 42.059 0.133 0.000 1.009 293 L HN 0.358 nan 8.230 nan 0.000 0.447 294 Q N -0.275 119.529 119.800 0.007 0.000 2.425 294 Q HA 0.111 4.451 4.340 0.000 0.000 0.204 294 Q C 0.582 176.551 176.000 -0.052 0.000 0.933 294 Q CA 0.112 55.903 55.803 -0.020 0.000 0.939 294 Q CB 0.123 28.852 28.738 -0.016 0.000 1.044 294 Q HN 0.424 nan 8.270 nan 0.000 0.513 295 L N 1.699 122.865 121.223 -0.094 0.000 2.418 295 L HA 0.348 4.688 4.340 0.000 0.000 0.265 295 L C 0.885 177.685 176.870 -0.115 0.000 1.143 295 L CA -0.472 54.298 54.840 -0.116 0.000 0.809 295 L CB 0.620 42.568 42.059 -0.187 0.000 1.124 295 L HN 0.142 nan 8.230 nan 0.000 0.456 296 G N 0.643 109.395 108.800 -0.081 0.000 2.554 296 G HA2 0.020 3.980 3.960 0.000 0.000 0.238 296 G HA3 0.020 3.980 3.960 0.000 0.000 0.238 296 G C 0.742 175.591 174.900 -0.084 0.000 1.259 296 G CA -0.263 44.798 45.100 -0.064 0.000 0.843 296 G HN 0.822 nan 8.290 nan 0.000 0.582 297 R N 0.287 120.753 120.500 -0.057 0.000 2.127 297 R HA -0.107 4.233 4.340 0.000 0.000 0.238 297 R C 2.191 178.468 176.300 -0.039 0.000 1.134 297 R CA 1.771 57.842 56.100 -0.049 0.000 0.975 297 R CB -0.083 30.207 30.300 -0.016 0.000 0.865 297 R HN 0.626 nan 8.270 nan 0.000 0.447 298 E N 0.369 120.551 120.200 -0.029 0.000 2.077 298 E HA -0.159 4.191 4.350 0.000 0.000 0.193 298 E C 1.402 177.989 176.600 -0.022 0.000 0.989 298 E CA 1.549 57.939 56.400 -0.017 0.000 0.800 298 E CB -0.073 29.620 29.700 -0.011 0.000 0.746 298 E HN 0.337 nan 8.360 nan 0.000 0.452 299 D N -0.162 120.213 120.400 -0.043 0.000 2.149 299 D HA -0.103 4.537 4.640 0.000 0.000 0.201 299 D C 1.800 178.051 176.300 -0.083 0.000 0.972 299 D CA 0.648 54.621 54.000 -0.045 0.000 0.835 299 D CB -0.158 40.617 40.800 -0.042 0.000 0.966 299 D HN 0.242 nan 8.370 nan 0.000 0.476 300 Q N 0.063 119.755 119.800 -0.180 0.000 2.077 300 Q HA -0.136 4.204 4.340 0.000 0.000 0.206 300 Q C 2.352 178.383 176.000 0.052 0.000 0.989 300 Q CA 1.017 56.657 55.803 -0.272 0.000 0.853 300 Q CB -0.057 28.494 28.738 -0.312 0.000 0.907 300 Q HN 0.358 nan 8.270 nan 0.000 0.418 301 I N 0.158 120.750 120.570 0.037 0.000 2.233 301 I HA -0.230 3.940 4.170 0.000 0.000 0.243 301 I C 2.422 178.571 176.117 0.054 0.000 1.093 301 I CA 0.792 62.129 61.300 0.062 0.000 1.380 301 I CB -0.411 37.611 38.000 0.037 0.000 1.067 301 I HN 0.159 nan 8.210 nan 0.000 0.413 302 A N 1.004 123.844 122.820 0.033 0.000 1.908 302 A HA -0.170 4.151 4.320 0.000 0.000 0.218 302 A C 2.285 179.896 177.584 0.045 0.000 1.181 302 A CA 1.547 53.603 52.037 0.031 0.000 0.627 302 A CB -0.840 18.172 19.000 0.021 0.000 0.818 302 A HN 0.396 nan 8.150 nan 0.000 0.445 303 L N -1.088 120.172 121.223 0.062 0.000 2.179 303 L HA -0.043 4.297 4.340 0.000 0.000 0.208 303 L C 2.438 179.360 176.870 0.086 0.000 1.096 303 L CA 0.535 55.422 54.840 0.078 0.000 0.779 303 L CB -0.329 41.792 42.059 0.104 0.000 0.922 303 L HN 0.346 nan 8.230 nan 0.000 0.443 304 L N -0.262 121.036 121.223 0.125 0.000 2.156 304 L HA -0.182 4.158 4.340 0.000 0.000 0.208 304 L C 2.659 179.552 176.870 0.038 0.000 1.095 304 L CA 1.078 55.971 54.840 0.087 0.000 0.770 304 L CB -0.274 41.861 42.059 0.126 0.000 0.914 304 L HN 0.218 nan 8.230 nan 0.000 0.439 305 K N 0.138 120.563 120.400 0.041 0.000 2.025 305 K HA -0.165 4.155 4.320 0.000 0.000 0.207 305 K C 2.107 178.717 176.600 0.017 0.000 1.049 305 K CA 1.334 57.636 56.287 0.026 0.000 0.933 305 K CB -0.043 32.474 32.500 0.028 0.000 0.714 305 K HN 0.264 nan 8.250 nan 0.000 0.438 306 A N 0.221 123.052 122.820 0.018 0.000 1.897 306 A HA -0.081 4.239 4.320 0.000 0.000 0.215 306 A C 2.180 179.760 177.584 -0.006 0.000 1.181 306 A CA 1.768 53.812 52.037 0.011 0.000 0.620 306 A CB -0.577 18.433 19.000 0.016 0.000 0.821 306 A HN 0.304 nan 8.150 nan 0.000 0.443 307 S N -0.627 115.066 115.700 -0.011 0.000 2.383 307 S HA -0.110 4.360 4.470 0.000 0.000 0.227 307 S C 2.055 176.621 174.600 -0.055 0.000 1.026 307 S CA 1.604 59.782 58.200 -0.036 0.000 0.981 307 S CB -0.465 62.709 63.200 -0.044 0.000 0.818 307 S HN 0.697 nan 8.310 nan 0.000 0.472 308 T N 2.249 116.773 114.554 -0.049 0.000 2.624 308 T HA -0.182 4.168 4.350 0.000 0.000 0.268 308 T C 1.713 176.352 174.700 -0.101 0.000 1.041 308 T CA 1.686 63.744 62.100 -0.070 0.000 1.159 308 T CB -0.452 68.384 68.868 -0.053 0.000 0.863 308 T HN 0.334 nan 8.240 nan 0.000 0.434 309 I N 1.088 121.591 120.570 -0.112 0.000 2.286 309 I HA -0.101 4.069 4.170 0.000 0.000 0.248 309 I C 2.212 178.245 176.117 -0.140 0.000 1.115 309 I CA 1.544 62.739 61.300 -0.175 0.000 1.392 309 I CB -0.342 37.519 38.000 -0.232 0.000 1.065 309 I HN 0.291 nan 8.210 nan 0.000 0.418 310 E N 0.103 120.238 120.200 -0.108 0.000 2.106 310 E HA -0.154 4.196 4.350 0.000 0.000 0.192 310 E C 2.266 178.810 176.600 -0.094 0.000 0.984 310 E CA 1.507 57.840 56.400 -0.112 0.000 0.806 310 E CB -0.133 29.517 29.700 -0.082 0.000 0.750 310 E HN 0.541 nan 8.360 nan 0.000 0.458 311 I N 0.492 121.005 120.570 -0.094 0.000 2.353 311 I HA -0.226 3.944 4.170 0.000 0.000 0.248 311 I C 2.428 178.484 176.117 -0.102 0.000 1.119 311 I CA 0.750 61.987 61.300 -0.105 0.000 1.417 311 I CB -0.164 37.746 38.000 -0.149 0.000 1.078 311 I HN 0.132 nan 8.210 nan 0.000 0.421 312 M N 0.339 119.876 119.600 -0.105 0.000 2.106 312 M HA -0.239 4.241 4.480 0.000 0.000 0.259 312 M C 2.240 178.510 176.300 -0.050 0.000 1.068 312 M CA 2.007 57.252 55.300 -0.090 0.000 1.100 312 M CB -0.278 32.250 32.600 -0.119 0.000 1.351 312 M HN 0.264 nan 8.290 nan 0.000 0.404 313 L N -1.126 120.057 121.223 -0.066 0.000 2.270 313 L HA -0.126 4.214 4.340 0.000 0.000 0.210 313 L C 2.185 179.122 176.870 0.112 0.000 1.104 313 L CA 0.102 54.916 54.840 -0.044 0.000 0.804 313 L CB -0.388 41.542 42.059 -0.215 0.000 0.937 313 L HN 0.249 nan 8.230 nan 0.000 0.450 314 L N -0.290 121.001 121.223 0.114 0.000 2.156 314 L HA -0.082 4.258 4.340 0.000 0.000 0.208 314 L C 2.499 179.402 176.870 0.055 0.000 1.095 314 L CA 1.630 56.619 54.840 0.249 0.000 0.770 314 L CB -0.542 41.630 42.059 0.188 0.000 0.914 314 L HN 0.167 nan 8.230 nan 0.000 0.439 315 E N -1.226 118.940 120.200 -0.056 0.000 2.170 315 E HA -0.060 4.290 4.350 0.000 0.000 0.191 315 E C 1.988 178.523 176.600 -0.108 0.000 0.981 315 E CA 1.166 57.472 56.400 -0.156 0.000 0.830 315 E CB -0.014 29.609 29.700 -0.128 0.000 0.775 315 E HN 0.425 nan 8.360 nan 0.000 0.470 316 T N 1.159 115.710 114.554 -0.005 0.000 2.821 316 T HA -0.085 4.265 4.350 0.000 0.000 0.267 316 T C 1.929 176.596 174.700 -0.056 0.000 1.046 316 T CA 1.285 63.386 62.100 0.002 0.000 1.139 316 T CB -0.079 68.839 68.868 0.084 0.000 0.871 316 T HN 0.214 nan 8.240 nan 0.000 0.454 317 A N 1.532 124.352 122.820 0.001 0.000 1.930 317 A HA -0.025 4.295 4.320 0.000 0.000 0.217 317 A C 2.288 179.849 177.584 -0.037 0.000 1.175 317 A CA 1.436 53.471 52.037 -0.004 0.000 0.627 317 A CB -0.509 18.538 19.000 0.078 0.000 0.815 317 A HN 0.394 nan 8.150 nan 0.000 0.443 318 R N -0.342 119.996 120.500 -0.269 0.000 2.115 318 R HA -0.013 4.328 4.340 0.000 0.000 0.230 318 R C 1.117 177.270 176.300 -0.245 0.000 1.111 318 R CA 1.028 56.803 56.100 -0.543 0.000 0.976 318 R CB -0.073 29.559 30.300 -1.113 0.000 0.870 318 R HN 0.386 nan 8.270 nan 0.000 0.445 319 R N -0.460 119.921 120.500 -0.199 0.000 2.586 319 R HA 0.039 4.379 4.340 0.000 0.000 0.306 319 R C -0.832 175.377 176.300 -0.152 0.000 1.079 319 R CA -0.222 55.767 56.100 -0.185 0.000 1.083 319 R CB 0.308 30.460 30.300 -0.246 0.000 1.306 319 R HN 0.142 nan 8.270 nan 0.000 0.567 320 Y N 1.161 121.344 120.300 -0.196 0.000 2.308 320 Y HA 0.249 4.799 4.550 0.000 0.000 0.329 320 Y C -0.425 175.425 175.900 -0.084 0.000 1.111 320 Y CA -0.880 57.121 58.100 -0.165 0.000 1.179 320 Y CB 0.851 39.212 38.460 -0.165 0.000 1.201 320 Y HN -0.108 nan 8.280 nan 0.000 0.483 321 N N 3.261 121.612 118.700 -0.581 0.000 2.407 321 N HA 0.122 4.862 4.740 0.000 0.000 0.277 321 N C 0.166 175.386 175.510 -0.482 0.000 0.995 321 N CA -0.395 52.438 53.050 -0.361 0.000 0.903 321 N CB 0.665 39.001 38.487 -0.252 0.000 1.218 321 N HN 0.845 nan 8.380 nan 0.000 0.487 322 H N 2.415 121.369 119.070 -0.193 0.000 2.428 322 H HA 0.119 4.675 4.556 0.000 0.000 0.296 322 H C 0.867 176.159 175.328 -0.061 0.000 1.062 322 H CA 1.666 57.689 56.048 -0.042 0.000 1.350 322 H CB 0.532 30.347 29.762 0.090 0.000 1.403 322 H HN 0.673 nan 8.280 nan 0.000 0.533 323 E N -0.726 119.427 120.200 -0.078 0.000 2.160 323 E HA -0.134 4.216 4.350 0.000 0.000 0.195 323 E C 1.461 177.967 176.600 -0.156 0.000 0.991 323 E CA 1.744 58.087 56.400 -0.095 0.000 0.810 323 E CB 0.158 29.836 29.700 -0.036 0.000 0.742 323 E HN 0.746 nan 8.360 nan 0.000 0.466 324 T N -3.821 110.620 114.554 -0.187 0.000 2.954 324 T HA 0.132 4.482 4.350 0.000 0.000 0.252 324 T C 0.328 174.933 174.700 -0.157 0.000 0.983 324 T CA -0.082 61.926 62.100 -0.154 0.000 0.941 324 T CB 0.394 69.185 68.868 -0.127 0.000 1.141 324 T HN 0.067 nan 8.240 nan 0.000 0.500 325 E N 0.006 120.049 120.200 -0.262 0.000 2.553 325 E HA -0.141 4.209 4.350 0.000 0.000 0.264 325 E C -0.985 175.590 176.600 -0.042 0.000 1.068 325 E CA 0.071 56.359 56.400 -0.187 0.000 0.774 325 E CB -2.168 27.568 29.700 0.060 0.000 1.349 325 E HN 0.592 nan 8.360 nan 0.000 0.404 326 C N 0.396 119.561 119.300 -0.225 0.000 2.482 326 C HA 0.574 5.035 4.460 0.000 0.000 0.317 326 C C 0.437 175.316 174.990 -0.186 0.000 1.197 326 C CA -0.822 58.165 59.018 -0.051 0.000 1.432 326 C CB 0.710 28.433 27.740 -0.028 0.000 2.062 326 C HN 0.286 nan 8.230 nan 0.000 0.471 327 I N 2.463 122.988 120.570 -0.075 0.000 2.428 327 I HA 0.301 4.471 4.170 0.000 0.000 0.289 327 I C 0.438 176.354 176.117 -0.335 0.000 1.019 327 I CA 0.535 61.682 61.300 -0.256 0.000 1.351 327 I CB 0.990 38.802 38.000 -0.314 0.000 1.412 327 I HN 0.570 nan 8.210 nan 0.000 0.513 328 T N 6.390 120.680 114.554 -0.440 0.000 2.749 328 T HA 0.536 4.886 4.350 0.000 0.000 0.287 328 T C -0.505 173.934 174.700 -0.434 0.000 0.970 328 T CA -0.260 61.658 62.100 -0.304 0.000 0.980 328 T CB 0.162 68.923 68.868 -0.179 0.000 0.924 328 T HN 0.150 nan 8.240 nan 0.000 0.456 329 F N 2.094 122.155 119.950 0.186 0.000 2.522 329 F HA 0.511 5.038 4.527 0.000 0.000 0.324 329 F C 0.648 176.588 175.800 0.234 0.000 1.077 329 F CA -1.515 56.577 58.000 0.153 0.000 0.944 329 F CB 1.223 40.294 39.000 0.119 0.000 1.175 329 F HN 0.355 nan 8.300 nan 0.000 0.468 330 L N 3.011 124.441 121.223 0.344 0.000 3.762 330 L HA -0.393 3.947 4.340 0.000 0.000 0.460 330 L C 1.239 178.238 176.870 0.215 0.000 1.255 330 L CA 0.810 55.822 54.840 0.287 0.000 0.783 330 L CB -1.385 40.900 42.059 0.377 0.000 1.600 330 L HN 0.981 nan 8.230 nan 0.000 0.862 331 K N -1.116 119.343 120.400 0.097 0.000 5.503 331 K HA -0.320 4.000 4.320 0.000 0.000 0.447 331 K C 0.906 177.467 176.600 -0.065 0.000 0.396 331 K CA 2.275 58.564 56.287 0.003 0.000 1.904 331 K CB -0.737 31.757 32.500 -0.010 0.000 0.786 331 K HN 0.659 nan 8.250 nan 0.000 0.639 332 D N -1.178 119.136 120.400 -0.143 0.000 2.469 332 D HA 0.142 4.783 4.640 0.000 0.000 0.240 332 D C -0.001 176.090 176.300 -0.348 0.000 1.087 332 D CA 0.212 54.020 54.000 -0.319 0.000 0.876 332 D CB 0.251 40.751 40.800 -0.501 0.000 1.160 332 D HN 0.070 nan 8.370 nan 0.000 0.497 333 F N 2.429 122.368 119.950 -0.018 0.000 2.445 333 F HA 0.195 4.722 4.527 0.000 0.000 0.359 333 F C 1.097 176.780 175.800 -0.196 0.000 1.101 333 F CA -0.261 57.678 58.000 -0.101 0.000 1.177 333 F CB 0.852 39.882 39.000 0.050 0.000 1.110 333 F HN -0.311 nan 8.300 nan 0.000 0.522 334 T N 0.514 114.931 114.554 -0.229 0.000 2.829 334 T HA 0.651 5.001 4.350 0.000 0.000 0.280 334 T C -1.196 173.286 174.700 -0.363 0.000 0.999 334 T CA -0.856 61.122 62.100 -0.204 0.000 0.983 334 T CB 1.054 69.846 68.868 -0.128 0.000 0.968 334 T HN 0.333 nan 8.240 nan 0.000 0.446 335 Y N 1.041 121.428 120.300 0.145 0.000 2.391 335 Y HA 0.567 5.117 4.550 0.000 0.000 0.341 335 Y C 0.855 176.910 175.900 0.258 0.000 0.965 335 Y CA -1.043 57.197 58.100 0.233 0.000 1.067 335 Y CB 2.088 40.767 38.460 0.364 0.000 1.199 335 Y HN 0.988 nan 8.280 nan 0.000 0.450 336 S N 1.595 117.500 115.700 0.341 0.000 2.681 336 S HA 0.274 4.744 4.470 0.000 0.000 0.270 336 S C 1.247 175.997 174.600 0.250 0.000 1.209 336 S CA -0.763 57.599 58.200 0.269 0.000 0.988 336 S CB 1.445 64.716 63.200 0.118 0.000 1.006 336 S HN 0.840 nan 8.310 nan 0.000 0.558 337 K N 0.146 120.497 120.400 -0.081 0.000 2.063 337 K HA -0.208 4.113 4.320 0.000 0.000 0.208 337 K C 1.383 177.900 176.600 -0.137 0.000 1.048 337 K CA 2.035 58.039 56.287 -0.471 0.000 0.928 337 K CB -0.513 31.517 32.500 -0.782 0.000 0.713 337 K HN 0.741 nan 8.250 nan 0.000 0.442 338 D N 0.648 121.015 120.400 -0.056 0.000 2.269 338 D HA -0.067 4.573 4.640 0.000 0.000 0.208 338 D C 0.105 176.432 176.300 0.046 0.000 0.963 338 D CA 0.606 54.599 54.000 -0.011 0.000 0.864 338 D CB 0.097 40.892 40.800 -0.008 0.000 0.936 338 D HN 0.190 nan 8.370 nan 0.000 0.505 350 I N 1.776 122.349 120.570 0.004 0.000 2.179 350 I HA -0.271 3.899 4.170 0.000 0.000 0.242 350 I C 1.884 178.017 176.117 0.026 0.000 1.088 350 I CA 1.799 63.076 61.300 -0.039 0.000 1.357 350 I CB -0.630 37.389 38.000 0.032 0.000 1.051 350 I HN 0.235 nan 8.210 nan 0.000 0.409 351 N N 0.842 119.558 118.700 0.027 0.000 2.080 351 N HA -0.103 4.638 4.740 0.000 0.000 0.189 351 N C -0.630 174.937 175.510 0.095 0.000 1.036 351 N CA 1.440 54.521 53.050 0.053 0.000 0.846 351 N CB -1.878 36.627 38.487 0.031 0.000 1.015 351 N HN 0.225 nan 8.380 nan 0.000 0.423 352 P HA -0.050 nan 4.420 nan 0.000 0.221 352 P C 1.164 178.497 177.300 0.055 0.000 1.145 352 P CA 0.691 63.828 63.100 0.062 0.000 0.795 352 P CB 0.068 31.799 31.700 0.051 0.000 0.775 353 I N -2.163 118.398 120.570 -0.014 0.000 2.315 353 I HA -0.157 4.014 4.170 0.000 0.000 0.248 353 I C 2.036 178.174 176.117 0.035 0.000 1.117 353 I CA 1.167 62.444 61.300 -0.038 0.000 1.404 353 I CB -1.702 36.201 38.000 -0.162 0.000 1.071 353 I HN -0.075 nan 8.210 nan 0.000 0.419 354 F N 0.962 120.890 119.950 -0.037 0.000 2.234 354 F HA -0.067 4.460 4.527 0.000 0.000 0.296 354 F C 2.604 178.333 175.800 -0.119 0.000 1.089 354 F CA 1.025 58.983 58.000 -0.070 0.000 1.343 354 F CB -0.347 38.654 39.000 0.002 0.000 1.040 354 F HN 0.098 nan 8.300 nan 0.000 0.498 355 E N -0.355 119.925 120.200 0.134 0.000 2.106 355 E HA -0.232 4.118 4.350 0.000 0.000 0.192 355 E C 2.116 178.735 176.600 0.030 0.000 0.984 355 E CA 1.065 57.505 56.400 0.066 0.000 0.806 355 E CB -0.272 29.479 29.700 0.085 0.000 0.750 355 E HN 0.328 nan 8.360 nan 0.000 0.458 356 F N 0.863 120.770 119.950 -0.071 0.000 2.102 356 F HA -0.210 4.317 4.527 0.000 0.000 0.298 356 F C 2.340 178.056 175.800 -0.140 0.000 1.105 356 F CA 1.725 59.675 58.000 -0.084 0.000 1.239 356 F CB -0.460 38.499 39.000 -0.068 0.000 0.991 356 F HN -0.060 nan 8.300 nan 0.000 0.474 357 S N 0.158 115.747 115.700 -0.185 0.000 2.383 357 S HA -0.228 4.242 4.470 0.000 0.000 0.229 357 S C 2.093 176.365 174.600 -0.546 0.000 1.030 357 S CA 1.467 59.407 58.200 -0.433 0.000 1.002 357 S CB -0.396 62.398 63.200 -0.676 0.000 0.829 357 S HN 0.373 nan 8.310 nan 0.000 0.467 358 R N 0.680 120.900 120.500 -0.466 0.000 2.073 358 R HA 0.064 4.404 4.340 0.000 0.000 0.229 358 R C 2.539 178.722 176.300 -0.194 0.000 1.120 358 R CA 1.048 56.973 56.100 -0.292 0.000 0.967 358 R CB -0.413 29.805 30.300 -0.137 0.000 0.862 358 R HN 0.393 nan 8.270 nan 0.000 0.436 359 A N 0.503 123.196 122.820 -0.213 0.000 1.978 359 A HA -0.156 4.164 4.320 0.000 0.000 0.220 359 A C 1.960 179.388 177.584 -0.259 0.000 1.170 359 A CA 1.243 53.159 52.037 -0.202 0.000 0.636 359 A CB -0.241 18.646 19.000 -0.189 0.000 0.810 359 A HN 0.191 nan 8.150 nan 0.000 0.448 360 M N -1.299 118.079 119.600 -0.369 0.000 2.492 360 M HA 0.027 4.507 4.480 0.000 0.000 0.262 360 M C 2.004 178.208 176.300 -0.160 0.000 1.090 360 M CA 1.221 56.323 55.300 -0.330 0.000 1.110 360 M CB -0.926 31.437 32.600 -0.395 0.000 1.407 360 M HN 0.580 nan 8.290 nan 0.000 0.470 361 R N 0.421 120.852 120.500 -0.115 0.000 2.127 361 R HA 0.030 4.370 4.340 0.000 0.000 0.217 361 R C 2.112 178.380 176.300 -0.054 0.000 1.074 361 R CA 0.900 56.979 56.100 -0.035 0.000 0.991 361 R CB 0.059 30.374 30.300 0.026 0.000 0.895 361 R HN 0.177 nan 8.270 nan 0.000 0.450 362 R N 0.006 120.459 120.500 -0.078 0.000 2.152 362 R HA -0.039 4.301 4.340 0.000 0.000 0.232 362 R C 1.935 178.195 176.300 -0.066 0.000 1.117 362 R CA 1.281 57.339 56.100 -0.070 0.000 0.981 362 R CB -0.194 30.065 30.300 -0.069 0.000 0.870 362 R HN 0.274 nan 8.270 nan 0.000 0.451 363 L N -0.601 120.569 121.223 -0.088 0.000 2.313 363 L HA 0.088 4.429 4.340 0.000 0.000 0.214 363 L C 1.019 177.851 176.870 -0.064 0.000 1.119 363 L CA 0.489 55.279 54.840 -0.084 0.000 0.809 363 L CB -0.251 41.731 42.059 -0.128 0.000 0.933 363 L HN 0.391 nan 8.230 nan 0.000 0.449 364 G N 1.660 110.428 108.800 -0.053 0.000 2.350 364 G HA2 -0.275 3.685 3.960 0.000 0.000 0.298 364 G HA3 -0.275 3.685 3.960 0.000 0.000 0.298 364 G C 0.033 174.928 174.900 -0.008 0.000 1.037 364 G CA -0.125 44.966 45.100 -0.014 0.000 1.074 364 G HN 0.224 nan 8.290 nan 0.000 0.511 365 L N 0.625 121.814 121.223 -0.057 0.000 2.380 365 L HA 0.377 4.717 4.340 0.000 0.000 0.273 365 L C 0.976 177.898 176.870 0.087 0.000 1.138 365 L CA -0.669 54.115 54.840 -0.092 0.000 0.832 365 L CB 0.438 42.199 42.059 -0.495 0.000 1.124 365 L HN 0.531 nan 8.230 nan 0.000 0.454 366 D N 0.351 120.817 120.400 0.110 0.000 2.478 366 D HA 0.042 4.682 4.640 0.000 0.000 0.269 366 D C 0.444 176.860 176.300 0.193 0.000 1.232 366 D CA -0.590 53.504 54.000 0.156 0.000 1.059 366 D CB 0.596 41.486 40.800 0.151 0.000 1.104 366 D HN 0.353 nan 8.370 nan 0.000 0.566 367 D N -0.719 119.767 120.400 0.144 0.000 2.178 367 D HA -0.125 4.515 4.640 0.000 0.000 0.201 367 D C 1.860 178.202 176.300 0.070 0.000 0.980 367 D CA 1.662 55.733 54.000 0.117 0.000 0.842 367 D CB -0.286 40.553 40.800 0.065 0.000 0.948 367 D HN 0.527 nan 8.370 nan 0.000 0.472 368 A N 1.027 123.832 122.820 -0.026 0.000 1.897 368 A HA -0.160 4.160 4.320 0.000 0.000 0.215 368 A C 2.078 179.522 177.584 -0.233 0.000 1.181 368 A CA 1.174 53.079 52.037 -0.220 0.000 0.620 368 A CB -0.371 18.279 19.000 -0.584 0.000 0.821 368 A HN 0.160 nan 8.150 nan 0.000 0.443 369 E N -1.536 118.564 120.200 -0.166 0.000 2.107 369 E HA -0.147 4.203 4.350 0.000 0.000 0.191 369 E C 1.726 178.287 176.600 -0.064 0.000 0.982 369 E CA 1.076 57.419 56.400 -0.095 0.000 0.809 369 E CB -0.275 29.402 29.700 -0.039 0.000 0.756 369 E HN 0.790 nan 8.360 nan 0.000 0.459 370 Y N 0.751 121.033 120.300 -0.029 0.000 2.145 370 Y HA -0.248 4.302 4.550 0.000 0.000 0.286 370 Y C 2.493 178.367 175.900 -0.042 0.000 1.145 370 Y CA 1.137 59.217 58.100 -0.034 0.000 1.148 370 Y CB -0.110 38.323 38.460 -0.046 0.000 0.981 370 Y HN 0.065 nan 8.280 nan 0.000 0.507 371 A N -0.382 122.520 122.820 0.137 0.000 1.969 371 A HA -0.142 4.178 4.320 0.000 0.000 0.218 371 A C 2.130 179.782 177.584 0.114 0.000 1.169 371 A CA 1.360 53.469 52.037 0.120 0.000 0.635 371 A CB -0.938 18.156 19.000 0.156 0.000 0.810 371 A HN 0.493 nan 8.150 nan 0.000 0.445 372 L N -0.854 120.414 121.223 0.075 0.000 2.109 372 L HA -0.086 4.255 4.340 0.000 0.000 0.207 372 L C 2.478 179.398 176.870 0.083 0.000 1.086 372 L CA 0.716 55.615 54.840 0.098 0.000 0.760 372 L CB -0.312 41.805 42.059 0.097 0.000 0.910 372 L HN 0.364 nan 8.230 nan 0.000 0.437 373 L N -0.614 120.646 121.223 0.061 0.000 2.093 373 L HA -0.212 4.128 4.340 0.000 0.000 0.208 373 L C 2.422 179.308 176.870 0.028 0.000 1.085 373 L CA 1.200 56.070 54.840 0.050 0.000 0.755 373 L CB -0.223 41.850 42.059 0.023 0.000 0.904 373 L HN 0.229 nan 8.230 nan 0.000 0.435 374 I N -0.261 120.318 120.570 0.015 0.000 2.142 374 I HA -0.312 3.858 4.170 0.000 0.000 0.240 374 I C 2.781 178.858 176.117 -0.066 0.000 1.078 374 I CA 1.351 62.627 61.300 -0.039 0.000 1.343 374 I CB -0.464 37.456 38.000 -0.132 0.000 1.046 374 I HN 0.197 nan 8.210 nan 0.000 0.405 375 A N 0.875 123.649 122.820 -0.077 0.000 1.902 375 A HA -0.180 4.140 4.320 0.000 0.000 0.217 375 A C 2.299 179.751 177.584 -0.220 0.000 1.181 375 A CA 1.565 53.425 52.037 -0.295 0.000 0.623 375 A CB -0.894 17.726 19.000 -0.633 0.000 0.818 375 A HN 0.412 nan 8.150 nan 0.000 0.443 376 I N 0.138 120.686 120.570 -0.037 0.000 2.286 376 I HA -0.260 3.911 4.170 0.000 0.000 0.248 376 I C 2.521 178.670 176.117 0.054 0.000 1.115 376 I CA 1.443 62.804 61.300 0.102 0.000 1.392 376 I CB -0.421 37.663 38.000 0.140 0.000 1.065 376 I HN 0.491 nan 8.210 nan 0.000 0.418 377 N N 1.793 120.487 118.700 -0.011 0.000 2.142 377 N HA -0.158 4.582 4.740 0.000 0.000 0.186 377 N C 1.965 177.433 175.510 -0.071 0.000 1.023 377 N CA 1.428 54.463 53.050 -0.024 0.000 0.852 377 N CB -0.025 38.445 38.487 -0.029 0.000 0.998 377 N HN 0.307 nan 8.380 nan 0.000 0.424 378 I N 0.070 120.526 120.570 -0.189 0.000 2.163 378 I HA -0.233 3.937 4.170 0.000 0.000 0.243 378 I C 0.458 176.392 176.117 -0.304 0.000 1.085 378 I CA 1.031 62.137 61.300 -0.324 0.000 1.347 378 I CB -0.307 37.342 38.000 -0.585 0.000 1.044 378 I HN -0.012 nan 8.210 nan 0.000 0.408 379 F N 1.386 121.377 119.950 0.070 0.000 2.640 379 F HA 0.195 4.722 4.527 0.000 0.000 0.354 379 F C 0.503 176.343 175.800 0.067 0.000 1.213 379 F CA -0.394 57.654 58.000 0.081 0.000 1.314 379 F CB -0.240 38.822 39.000 0.103 0.000 1.679 379 F HN -0.159 nan 8.300 nan 0.000 0.622 380 S N 0.825 116.627 115.700 0.170 0.000 2.433 380 S HA 0.452 4.922 4.470 0.000 0.000 0.310 380 S C 0.942 175.606 174.600 0.106 0.000 1.097 380 S CA -0.628 57.642 58.200 0.117 0.000 1.103 380 S CB 1.727 64.968 63.200 0.068 0.000 0.992 380 S HN 0.578 nan 8.310 nan 0.000 0.469 381 A N 2.231 125.109 122.820 0.096 0.000 2.167 381 A HA -0.040 4.280 4.320 0.000 0.000 0.214 381 A C 1.362 178.978 177.584 0.054 0.000 1.151 381 A CA 0.988 53.070 52.037 0.075 0.000 0.735 381 A CB -0.320 18.720 19.000 0.065 0.000 0.802 381 A HN 0.785 nan 8.150 nan 0.000 0.467 382 D N -0.852 119.577 120.400 0.049 0.000 2.339 382 D HA 0.013 4.653 4.640 0.000 0.000 0.217 382 D C 0.538 176.856 176.300 0.031 0.000 1.050 382 D CA -0.252 53.770 54.000 0.036 0.000 0.856 382 D CB -0.198 40.621 40.800 0.032 0.000 0.922 382 D HN 0.056 nan 8.370 nan 0.000 0.518 383 R N 1.554 122.075 120.500 0.036 0.000 2.698 383 R HA 0.211 4.551 4.340 0.000 0.000 0.266 383 R C -2.184 174.131 176.300 0.025 0.000 1.026 383 R CA -1.336 54.781 56.100 0.030 0.000 1.102 383 R CB -0.951 29.369 30.300 0.034 0.000 0.978 383 R HN 0.139 nan 8.270 nan 0.000 0.436 384 P HA 0.099 nan 4.420 nan 0.000 0.268 384 P C -0.193 177.117 177.300 0.017 0.000 1.205 384 P CA -0.041 63.069 63.100 0.017 0.000 0.771 384 P CB 0.445 32.154 31.700 0.014 0.000 0.858 385 N N -1.405 117.304 118.700 0.014 0.000 2.878 385 N HA -0.127 4.614 4.740 0.000 0.000 0.247 385 N C -0.575 174.943 175.510 0.013 0.000 1.021 385 N CA 0.515 53.572 53.050 0.012 0.000 0.873 385 N CB -1.903 36.591 38.487 0.012 0.000 1.128 385 N HN 0.181 nan 8.380 nan 0.000 0.571 386 V N 1.828 121.752 119.914 0.018 0.000 2.479 386 V HA -0.026 4.094 4.120 0.000 0.000 0.281 386 V C 1.707 177.810 176.094 0.014 0.000 1.031 386 V CA 0.616 62.928 62.300 0.020 0.000 1.038 386 V CB 1.341 33.183 31.823 0.031 0.000 0.981 386 V HN 0.222 nan 8.190 nan 0.000 0.478 387 Q N 2.904 122.709 119.800 0.008 0.000 2.354 387 Q HA 0.091 4.431 4.340 0.000 0.000 0.203 387 Q C 0.190 176.192 176.000 0.004 0.000 0.933 387 Q CA 0.714 56.520 55.803 0.004 0.000 0.901 387 Q CB 0.466 29.203 28.738 -0.001 0.000 1.007 387 Q HN 0.761 nan 8.270 nan 0.000 0.495 388 E N 0.651 120.855 120.200 0.006 0.000 3.374 388 E HA 0.105 4.455 4.350 0.000 0.000 0.223 388 E C -2.061 174.548 176.600 0.015 0.000 1.210 388 E CA -1.409 54.995 56.400 0.006 0.000 0.987 388 E CB 1.160 30.858 29.700 -0.004 0.000 1.322 388 E HN 0.095 nan 8.360 nan 0.000 0.404 389 P HA -0.177 nan 4.420 nan 0.000 0.216 389 P C 1.417 178.733 177.300 0.026 0.000 1.150 389 P CA 1.098 64.216 63.100 0.030 0.000 0.837 389 P CB 0.342 32.058 31.700 0.026 0.000 0.786 390 G N 0.566 109.375 108.800 0.015 0.000 2.421 390 G HA2 -0.264 3.696 3.960 0.000 0.000 0.216 390 G HA3 -0.264 3.696 3.960 0.000 0.000 0.216 390 G C 1.902 176.802 174.900 0.001 0.000 1.171 390 G CA 0.872 45.977 45.100 0.009 0.000 0.775 390 G HN 0.258 nan 8.290 nan 0.000 0.543 391 R N -0.070 120.427 120.500 -0.006 0.000 2.091 391 R HA -0.050 4.290 4.340 0.000 0.000 0.238 391 R C 2.562 178.845 176.300 -0.028 0.000 1.136 391 R CA 1.604 57.690 56.100 -0.023 0.000 0.959 391 R CB -0.413 29.873 30.300 -0.024 0.000 0.856 391 R HN 0.240 nan 8.270 nan 0.000 0.437 392 V N 1.090 121.013 119.914 0.014 0.000 2.295 392 V HA -0.237 3.883 4.120 0.000 0.000 0.246 392 V C 2.328 178.459 176.094 0.062 0.000 1.049 392 V CA 2.253 64.593 62.300 0.066 0.000 1.024 392 V CB -0.643 31.254 31.823 0.124 0.000 0.648 392 V HN 0.509 nan 8.190 nan 0.000 0.447 393 E N 0.720 120.953 120.200 0.055 0.000 2.058 393 E HA -0.249 4.101 4.350 0.000 0.000 0.194 393 E C 2.164 178.779 176.600 0.024 0.000 0.997 393 E CA 1.723 58.157 56.400 0.057 0.000 0.801 393 E CB -0.418 29.310 29.700 0.046 0.000 0.746 393 E HN 0.519 nan 8.360 nan 0.000 0.450 394 A N 0.619 123.433 122.820 -0.011 0.000 1.978 394 A HA -0.171 4.149 4.320 0.000 0.000 0.220 394 A C 2.214 179.748 177.584 -0.082 0.000 1.170 394 A CA 1.494 53.509 52.037 -0.036 0.000 0.636 394 A CB -0.683 18.292 19.000 -0.042 0.000 0.810 394 A HN 0.369 nan 8.150 nan 0.000 0.448 395 L N -1.248 119.877 121.223 -0.163 0.000 2.156 395 L HA -0.166 4.174 4.340 0.000 0.000 0.208 395 L C 2.779 179.525 176.870 -0.206 0.000 1.095 395 L CA 1.439 56.062 54.840 -0.362 0.000 0.770 395 L CB -0.411 41.146 42.059 -0.837 0.000 0.914 395 L HN 0.544 nan 8.230 nan 0.000 0.439 396 Q N 0.035 119.844 119.800 0.016 0.000 2.167 396 Q HA -0.270 4.070 4.340 0.000 0.000 0.202 396 Q C 2.228 178.370 176.000 0.237 0.000 0.970 396 Q CA 1.459 57.425 55.803 0.270 0.000 0.855 396 Q CB 0.036 28.927 28.738 0.256 0.000 0.911 396 Q HN 0.504 nan 8.270 nan 0.000 0.438 397 Q N 0.105 119.971 119.800 0.110 0.000 2.061 397 Q HA -0.124 4.216 4.340 0.000 0.000 0.204 397 Q C -0.860 175.165 176.000 0.042 0.000 0.984 397 Q CA 1.640 57.489 55.803 0.076 0.000 0.846 397 Q CB -0.504 28.253 28.738 0.031 0.000 0.902 397 Q HN 0.377 nan 8.270 nan 0.000 0.421 398 P HA -0.180 nan 4.420 nan 0.000 0.216 398 P C 0.613 177.823 177.300 -0.149 0.000 1.150 398 P CA 1.396 64.404 63.100 -0.154 0.000 0.837 398 P CB -0.302 31.212 31.700 -0.309 0.000 0.786 399 Y N -0.313 120.035 120.300 0.081 0.000 2.242 399 Y HA -0.117 4.433 4.550 0.000 0.000 0.291 399 Y C 2.597 178.573 175.900 0.127 0.000 1.137 399 Y CA 0.613 58.784 58.100 0.117 0.000 1.181 399 Y CB -1.145 37.424 38.460 0.181 0.000 0.989 399 Y HN -0.257 nan 8.280 nan 0.000 0.527 400 V N -0.067 120.009 119.914 0.271 0.000 2.548 400 V HA -0.231 3.889 4.120 0.000 0.000 0.249 400 V C 1.862 178.046 176.094 0.150 0.000 1.055 400 V CA 1.790 64.245 62.300 0.259 0.000 1.065 400 V CB -0.392 31.579 31.823 0.246 0.000 0.681 400 V HN 0.410 nan 8.190 nan 0.000 0.462 401 E N 0.295 120.538 120.200 0.072 0.000 2.072 401 E HA -0.128 4.222 4.350 0.000 0.000 0.191 401 E C 2.329 178.912 176.600 -0.028 0.000 0.985 401 E CA 1.217 57.615 56.400 -0.003 0.000 0.801 401 E CB -0.290 29.400 29.700 -0.015 0.000 0.750 401 E HN 0.591 nan 8.360 nan 0.000 0.452 402 A N 0.880 123.708 122.820 0.013 0.000 1.930 402 A HA -0.130 4.190 4.320 0.000 0.000 0.217 402 A C 2.099 179.722 177.584 0.065 0.000 1.175 402 A CA 0.830 52.888 52.037 0.034 0.000 0.627 402 A CB -0.356 18.670 19.000 0.044 0.000 0.815 402 A HN 0.209 nan 8.150 nan 0.000 0.443 403 L N -0.815 120.453 121.223 0.076 0.000 2.109 403 L HA -0.023 4.317 4.340 0.000 0.000 0.207 403 L C 2.201 178.959 176.870 -0.186 0.000 1.086 403 L CA 1.643 56.537 54.840 0.089 0.000 0.760 403 L CB -0.576 41.639 42.059 0.259 0.000 0.910 403 L HN 0.359 nan 8.230 nan 0.000 0.437 404 L N -1.075 119.833 121.223 -0.525 0.000 2.012 404 L HA -0.215 4.125 4.340 0.000 0.000 0.210 404 L C 2.461 179.097 176.870 -0.389 0.000 1.073 404 L CA 2.221 56.517 54.840 -0.907 0.000 0.748 404 L CB -0.841 40.817 42.059 -0.669 0.000 0.891 404 L HN 0.276 nan 8.230 nan 0.000 0.431 405 S N -1.767 113.822 115.700 -0.185 0.000 2.368 405 S HA -0.209 4.262 4.470 0.000 0.000 0.224 405 S C 1.858 176.433 174.600 -0.041 0.000 1.029 405 S CA 1.342 59.488 58.200 -0.090 0.000 0.988 405 S CB -0.629 62.547 63.200 -0.041 0.000 0.838 405 S HN 0.621 nan 8.310 nan 0.000 0.462 406 Y N 2.745 122.993 120.300 -0.087 0.000 2.224 406 Y HA -0.210 4.340 4.550 0.000 0.000 0.289 406 Y C 2.754 178.630 175.900 -0.040 0.000 1.146 406 Y CA 1.831 59.907 58.100 -0.040 0.000 1.182 406 Y CB -0.634 37.825 38.460 -0.002 0.000 0.983 406 Y HN 0.409 nan 8.280 nan 0.000 0.524 407 T N -2.277 112.309 114.554 0.053 0.000 2.951 407 T HA -0.079 4.271 4.350 0.000 0.000 0.268 407 T C 1.903 176.563 174.700 -0.067 0.000 1.073 407 T CA 1.026 63.136 62.100 0.017 0.000 1.134 407 T CB -0.283 68.635 68.868 0.085 0.000 0.884 407 T HN 0.289 nan 8.240 nan 0.000 0.479 408 R N 0.348 120.786 120.500 -0.103 0.000 2.092 408 R HA 0.184 4.524 4.340 0.000 0.000 0.231 408 R C 2.307 178.544 176.300 -0.104 0.000 1.119 408 R CA 1.215 57.259 56.100 -0.093 0.000 0.970 408 R CB -0.415 29.828 30.300 -0.095 0.000 0.864 408 R HN 0.435 nan 8.270 nan 0.000 0.440 409 I N 0.464 120.942 120.570 -0.154 0.000 2.333 409 I HA -0.226 3.945 4.170 0.000 0.000 0.246 409 I C 2.455 178.463 176.117 -0.181 0.000 1.106 409 I CA 1.080 62.278 61.300 -0.170 0.000 1.411 409 I CB -0.156 37.714 38.000 -0.216 0.000 1.082 409 I HN 0.048 nan 8.210 nan 0.000 0.420 410 K N 1.414 121.667 120.400 -0.245 0.000 1.985 410 K HA -0.061 4.259 4.320 0.000 0.000 0.210 410 K C 0.432 176.978 176.600 -0.090 0.000 1.047 410 K CA 1.363 57.539 56.287 -0.185 0.000 0.932 410 K CB 0.194 32.580 32.500 -0.190 0.000 0.716 410 K HN 0.133 nan 8.250 nan 0.000 0.439 411 R N 0.238 120.699 120.500 -0.064 0.000 2.487 411 R HA 0.188 4.528 4.340 0.000 0.000 0.288 411 R C -2.428 173.855 176.300 -0.029 0.000 1.394 411 R CA -1.508 54.572 56.100 -0.034 0.000 1.155 411 R CB 1.647 31.940 30.300 -0.012 0.000 1.156 411 R HN 0.180 nan 8.270 nan 0.000 0.553 412 P HA -0.017 nan 4.420 nan 0.000 0.231 412 P C 0.598 177.888 177.300 -0.016 0.000 1.168 412 P CA 0.730 63.813 63.100 -0.029 0.000 0.779 412 P CB 0.514 32.193 31.700 -0.035 0.000 0.844 413 Q N -1.004 118.789 119.800 -0.012 0.000 2.247 413 Q HA 0.103 4.444 4.340 0.000 0.000 0.204 413 Q C -0.137 175.864 176.000 0.001 0.000 0.872 413 Q CA 0.247 56.047 55.803 -0.006 0.000 0.951 413 Q CB -0.011 28.723 28.738 -0.007 0.000 1.099 413 Q HN 0.005 nan 8.270 nan 0.000 0.501 414 D N -0.224 120.179 120.400 0.005 0.000 2.517 414 D HA 0.118 4.758 4.640 0.000 0.000 0.301 414 D C -0.117 176.201 176.300 0.029 0.000 1.202 414 D CA -0.076 53.932 54.000 0.013 0.000 0.910 414 D CB 0.430 41.236 40.800 0.010 0.000 1.021 414 D HN -0.001 nan 8.370 nan 0.000 0.499 415 Q N 0.996 120.815 119.800 0.031 0.000 2.491 415 Q HA 0.112 4.452 4.340 0.000 0.000 0.214 415 Q C 1.221 177.263 176.000 0.069 0.000 0.970 415 Q CA 0.445 56.280 55.803 0.052 0.000 0.960 415 Q CB 0.648 29.410 28.738 0.041 0.000 0.996 415 Q HN 0.534 nan 8.270 nan 0.000 0.524 416 L N -0.917 120.337 121.223 0.052 0.000 2.638 416 L HA 0.105 4.445 4.340 0.000 0.000 0.232 416 L C 2.203 179.100 176.870 0.044 0.000 1.099 416 L CA 0.001 54.867 54.840 0.042 0.000 0.883 416 L CB 0.054 42.125 42.059 0.019 0.000 1.136 416 L HN 0.146 nan 8.230 nan 0.000 0.492 417 R N 0.538 121.076 120.500 0.063 0.000 2.097 417 R HA -0.270 4.070 4.340 0.000 0.000 0.236 417 R C 2.281 178.647 176.300 0.111 0.000 1.135 417 R CA 2.270 58.411 56.100 0.068 0.000 0.934 417 R CB -0.481 29.863 30.300 0.074 0.000 0.846 417 R HN 0.208 nan 8.270 nan 0.000 0.431 418 F N 1.636 121.588 119.950 0.004 0.000 2.075 418 F HA 0.012 4.539 4.527 0.000 0.000 0.297 418 F C -1.149 174.656 175.800 0.010 0.000 1.113 418 F CA 0.844 58.852 58.000 0.013 0.000 1.218 418 F CB -1.167 37.847 39.000 0.025 0.000 0.984 418 F HN 0.062 nan 8.300 nan 0.000 0.472 419 P HA -0.222 nan 4.420 nan 0.000 0.215 419 P C 1.523 178.712 177.300 -0.185 0.000 1.163 419 P CA 2.423 65.389 63.100 -0.224 0.000 0.894 419 P CB -0.206 31.455 31.700 -0.065 0.000 0.791 420 R N -1.252 119.189 120.500 -0.099 0.000 2.105 420 R HA -0.082 4.258 4.340 0.000 0.000 0.239 420 R C 2.499 178.738 176.300 -0.101 0.000 1.135 420 R CA 1.583 57.635 56.100 -0.080 0.000 0.967 420 R CB -0.739 29.530 30.300 -0.052 0.000 0.861 420 R HN 0.243 nan 8.270 nan 0.000 0.442 421 M N 0.273 119.803 119.600 -0.117 0.000 2.108 421 M HA -0.191 4.290 4.480 0.000 0.000 0.261 421 M C 2.133 178.353 176.300 -0.133 0.000 1.066 421 M CA 1.654 56.884 55.300 -0.116 0.000 1.107 421 M CB -0.235 32.325 32.600 -0.067 0.000 1.356 421 M HN 0.179 nan 8.290 nan 0.000 0.406 422 L N -0.600 120.485 121.223 -0.229 0.000 2.156 422 L HA -0.146 4.194 4.340 0.000 0.000 0.208 422 L C 2.433 179.242 176.870 -0.102 0.000 1.095 422 L CA 0.634 55.353 54.840 -0.200 0.000 0.770 422 L CB -0.520 41.338 42.059 -0.335 0.000 0.914 422 L HN 0.395 nan 8.230 nan 0.000 0.439 423 M N -0.487 119.058 119.600 -0.092 0.000 2.549 423 M HA -0.103 4.378 4.480 0.000 0.000 0.260 423 M C 1.640 177.944 176.300 0.007 0.000 1.076 423 M CA 1.168 56.444 55.300 -0.040 0.000 1.090 423 M CB -0.620 31.956 32.600 -0.041 0.000 1.418 423 M HN 0.125 nan 8.290 nan 0.000 0.486 424 K N 0.486 120.896 120.400 0.016 0.000 2.400 424 K HA 0.184 4.504 4.320 0.000 0.000 0.194 424 K C 1.866 178.559 176.600 0.155 0.000 1.033 424 K CA 0.404 56.761 56.287 0.118 0.000 1.021 424 K CB -0.013 32.529 32.500 0.070 0.000 0.808 424 K HN 0.403 nan 8.250 nan 0.000 0.505 425 L N 0.263 121.524 121.223 0.063 0.000 2.240 425 L HA -0.075 4.265 4.340 0.000 0.000 0.211 425 L C 2.105 178.991 176.870 0.028 0.000 1.106 425 L CA 0.373 55.239 54.840 0.043 0.000 0.793 425 L CB -0.312 41.758 42.059 0.019 0.000 0.927 425 L HN -0.163 nan 8.230 nan 0.000 0.446 426 V N -0.787 119.142 119.914 0.026 0.000 2.307 426 V HA -0.247 3.873 4.120 0.000 0.000 0.245 426 V C 2.530 178.640 176.094 0.026 0.000 1.045 426 V CA 2.041 64.353 62.300 0.020 0.000 1.024 426 V CB -0.423 31.408 31.823 0.015 0.000 0.651 426 V HN 0.382 nan 8.190 nan 0.000 0.449 427 S N 0.108 115.842 115.700 0.056 0.000 2.368 427 S HA -0.087 4.383 4.470 0.000 0.000 0.224 427 S C 1.941 176.522 174.600 -0.032 0.000 1.029 427 S CA 1.327 59.562 58.200 0.059 0.000 0.988 427 S CB -0.392 62.915 63.200 0.178 0.000 0.838 427 S HN 0.445 nan 8.310 nan 0.000 0.462 428 L N 1.048 122.225 121.223 -0.076 0.000 2.127 428 L HA -0.121 4.219 4.340 0.000 0.000 0.211 428 L C 2.783 179.596 176.870 -0.096 0.000 1.089 428 L CA 0.924 55.651 54.840 -0.188 0.000 0.757 428 L CB -0.347 41.619 42.059 -0.155 0.000 0.899 428 L HN 0.177 nan 8.230 nan 0.000 0.434 429 R N -0.525 119.951 120.500 -0.040 0.000 2.073 429 R HA -0.106 4.234 4.340 0.000 0.000 0.234 429 R C 2.236 178.531 176.300 -0.009 0.000 1.134 429 R CA 1.801 57.891 56.100 -0.017 0.000 0.952 429 R CB -1.207 29.092 30.300 -0.002 0.000 0.850 429 R HN 0.311 nan 8.270 nan 0.000 0.433 430 T N 1.733 116.283 114.554 -0.006 0.000 2.777 430 T HA -0.080 4.270 4.350 0.000 0.000 0.266 430 T C 1.731 176.439 174.700 0.013 0.000 1.040 430 T CA 0.627 62.732 62.100 0.008 0.000 1.141 430 T CB -0.181 68.696 68.868 0.015 0.000 0.868 430 T HN -0.007 nan 8.240 nan 0.000 0.444 431 L N 1.244 122.456 121.223 -0.019 0.000 2.353 431 L HA 0.061 4.401 4.340 0.000 0.000 0.220 431 L C 2.496 179.394 176.870 0.047 0.000 1.133 431 L CA 1.100 55.932 54.840 -0.013 0.000 0.798 431 L CB -0.699 41.260 42.059 -0.166 0.000 0.922 431 L HN 0.182 nan 8.230 nan 0.000 0.445 432 S N -2.208 113.505 115.700 0.020 0.000 2.425 432 S HA -0.074 4.396 4.470 0.000 0.000 0.225 432 S C 2.067 176.710 174.600 0.073 0.000 1.024 432 S CA 1.180 59.411 58.200 0.052 0.000 0.951 432 S CB -0.010 63.199 63.200 0.015 0.000 0.796 432 S HN 0.517 nan 8.310 nan 0.000 0.498 433 S N 0.771 116.498 115.700 0.045 0.000 2.428 433 S HA 0.027 4.497 4.470 0.000 0.000 0.230 433 S C 1.767 176.384 174.600 0.028 0.000 1.014 433 S CA 0.887 59.103 58.200 0.027 0.000 0.957 433 S CB -0.159 63.053 63.200 0.018 0.000 0.784 433 S HN 0.399 nan 8.310 nan 0.000 0.499 434 V N 1.727 121.684 119.914 0.073 0.000 2.379 434 V HA -0.174 3.946 4.120 0.000 0.000 0.245 434 V C 2.351 178.468 176.094 0.038 0.000 1.044 434 V CA 1.716 64.080 62.300 0.106 0.000 1.036 434 V CB -0.721 31.225 31.823 0.206 0.000 0.664 434 V HN 0.645 nan 8.190 nan 0.000 0.453 435 H N 0.046 119.092 119.070 -0.039 0.000 2.353 435 H HA -0.143 4.413 4.556 0.000 0.000 0.300 435 H C 2.430 177.586 175.328 -0.286 0.000 1.090 435 H CA 1.796 57.643 56.048 -0.335 0.000 1.327 435 H CB 0.150 29.852 29.762 -0.101 0.000 1.383 435 H HN 0.405 nan 8.280 nan 0.000 0.508 436 S N 0.443 115.989 115.700 -0.256 0.000 2.383 436 S HA -0.152 4.318 4.470 0.000 0.000 0.229 436 S C 1.942 176.391 174.600 -0.251 0.000 1.030 436 S CA 1.512 59.557 58.200 -0.259 0.000 1.002 436 S CB -0.144 62.997 63.200 -0.098 0.000 0.829 436 S HN 0.553 nan 8.310 nan 0.000 0.467 437 E N 0.382 120.468 120.200 -0.189 0.000 2.150 437 E HA -0.180 4.170 4.350 0.000 0.000 0.193 437 E C 2.200 178.679 176.600 -0.202 0.000 0.985 437 E CA 0.862 57.173 56.400 -0.148 0.000 0.814 437 E CB -0.087 29.568 29.700 -0.075 0.000 0.752 437 E HN 0.317 nan 8.360 nan 0.000 0.466 438 Q N 0.906 120.500 119.800 -0.344 0.000 2.030 438 Q HA -0.109 4.231 4.340 0.000 0.000 0.204 438 Q C 0.808 176.616 176.000 -0.320 0.000 0.986 438 Q CA 1.114 56.674 55.803 -0.405 0.000 0.843 438 Q CB -0.270 27.944 28.738 -0.874 0.000 0.904 438 Q HN 0.014 nan 8.270 nan 0.000 0.420 439 V N 0.000 119.662 119.914 -0.421 0.000 2.409 439 V HA 0.000 4.120 4.120 0.000 0.000 0.244 439 V CA 0.000 62.131 62.300 -0.281 0.000 1.235 439 V CB 0.000 31.619 31.823 -0.340 0.000 1.184 439 V HN 0.000 nan 8.190 nan 0.000 0.556