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 3ir9_1_B DATA FIRST_RESID 252 DATA SEQUENCE AYTDESGLSE LVNAAGEKLQ DLELXGQKNA VRDFFKELIA DSGKVAYGES DATA SEQUENCE QVRANLEINS VDVLLLSEDL RAERVTTKCS VCGYENKWTR RWKPXXPAPA DATA SEQUENCE AGNCPKCGSS LEVTDVTDIV DEFSELADKS NAKVVFVSXX XXXGSQLXNA DATA SEQUENCE FGGIAAILRY NTGV 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 252 A HA 0.000 nan 4.320 nan 0.000 0.244 252 A C 0.000 177.237 177.584 -0.578 0.000 1.274 252 A CA 0.000 51.758 52.037 -0.466 0.000 0.836 252 A CB 0.000 18.583 19.000 -0.694 0.000 0.831 253 Y N 0.801 121.100 120.300 -0.003 0.000 2.540 253 Y HA 0.336 4.885 4.550 -0.001 0.000 0.257 253 Y C 0.884 176.782 175.900 -0.003 0.000 1.090 253 Y CA 0.443 58.541 58.100 -0.003 0.000 1.242 253 Y CB 0.633 39.091 38.460 -0.003 0.000 1.325 253 Y HN 0.325 nan 8.280 nan 0.000 0.544 254 T N -3.409 111.208 114.554 0.106 0.000 2.812 254 T HA 0.341 4.690 4.350 -0.001 0.000 0.294 254 T C -1.392 173.325 174.700 0.030 0.000 1.159 254 T CA -0.910 61.230 62.100 0.067 0.000 1.008 254 T CB 2.434 71.342 68.868 0.067 0.000 1.289 254 T HN -0.179 nan 8.240 nan 0.000 0.514 255 D N 0.606 121.019 120.400 0.023 0.000 2.393 255 D HA 0.245 4.884 4.640 -0.001 0.000 0.232 255 D C -0.041 176.264 176.300 0.009 0.000 1.192 255 D CA -0.247 53.759 54.000 0.011 0.000 0.882 255 D CB 0.413 41.218 40.800 0.009 0.000 1.038 255 D HN 0.553 nan 8.370 nan 0.000 0.499 256 E N 1.355 121.557 120.200 0.004 0.000 2.511 256 E HA 0.068 4.417 4.350 -0.001 0.000 0.214 256 E C 0.747 177.347 176.600 -0.001 0.000 1.062 256 E CA -0.094 56.308 56.400 0.003 0.000 1.213 256 E CB 0.384 30.085 29.700 0.002 0.000 1.214 256 E HN 0.393 nan 8.360 nan 0.000 0.441 257 S N -1.377 114.323 115.700 -0.001 0.000 2.511 257 S HA 0.217 4.686 4.470 -0.001 0.000 0.214 257 S C 1.725 176.325 174.600 -0.001 0.000 0.997 257 S CA 0.238 58.437 58.200 -0.002 0.000 0.908 257 S CB 0.518 63.717 63.200 -0.003 0.000 0.803 257 S HN 0.374 nan 8.310 nan 0.000 0.504 258 G N 1.566 110.366 108.800 0.001 0.000 2.199 258 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.254 258 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.254 258 G C 0.612 175.513 174.900 0.000 0.000 0.982 258 G CA 0.402 45.502 45.100 0.001 0.000 0.632 258 G HN 0.472 nan 8.290 nan 0.000 0.529 259 L N 0.742 121.965 121.223 -0.000 0.000 1.989 259 L HA -0.132 4.208 4.340 -0.001 0.000 0.211 259 L C 2.916 179.786 176.870 -0.000 0.000 1.071 259 L CA 2.649 57.489 54.840 -0.001 0.000 0.749 259 L CB -0.623 41.435 42.059 -0.001 0.000 0.890 259 L HN 0.379 nan 8.230 nan 0.000 0.431 260 S N -0.119 115.581 115.700 0.001 0.000 2.377 260 S HA -0.236 4.233 4.470 -0.001 0.000 0.224 260 S C 1.621 176.221 174.600 0.001 0.000 1.042 260 S CA 1.799 60.000 58.200 0.001 0.000 1.086 260 S CB -0.482 62.720 63.200 0.004 0.000 0.995 260 S HN 0.514 nan 8.310 nan 0.000 0.428 261 E N 1.573 121.774 120.200 0.002 0.000 2.164 261 E HA -0.210 4.139 4.350 -0.001 0.000 0.206 261 E C 2.079 178.679 176.600 0.000 0.000 1.032 261 E CA 1.144 57.545 56.400 0.001 0.000 0.832 261 E CB -0.894 28.807 29.700 0.002 0.000 0.742 261 E HN 0.521 nan 8.360 nan 0.000 0.460 262 L N 0.732 121.954 121.223 -0.000 0.000 2.044 262 L HA -0.096 4.243 4.340 -0.001 0.000 0.205 262 L C 2.810 179.679 176.870 -0.002 0.000 1.075 262 L CA 1.287 56.126 54.840 -0.001 0.000 0.747 262 L CB -0.904 41.155 42.059 -0.001 0.000 0.903 262 L HN 0.077 nan 8.230 nan 0.000 0.435 263 V N -2.798 117.114 119.914 -0.002 0.000 2.379 263 V HA -0.156 3.964 4.120 -0.001 0.000 0.245 263 V C 2.257 178.349 176.094 -0.004 0.000 1.044 263 V CA 1.895 64.193 62.300 -0.004 0.000 1.036 263 V CB -0.891 30.929 31.823 -0.004 0.000 0.664 263 V HN 0.387 nan 8.190 nan 0.000 0.453 264 N N 1.405 120.103 118.700 -0.003 0.000 2.149 264 N HA -0.110 4.630 4.740 -0.001 0.000 0.188 264 N C 1.806 177.314 175.510 -0.003 0.000 1.019 264 N CA 2.010 55.058 53.050 -0.004 0.000 0.857 264 N CB -0.347 38.139 38.487 -0.002 0.000 0.997 264 N HN 0.658 nan 8.380 nan 0.000 0.426 265 A N 0.298 123.116 122.820 -0.002 0.000 1.897 265 A HA 0.164 4.483 4.320 -0.001 0.000 0.215 265 A C 2.308 179.890 177.584 -0.002 0.000 1.181 265 A CA 1.603 53.639 52.037 -0.002 0.000 0.620 265 A CB -0.828 18.171 19.000 -0.001 0.000 0.821 265 A HN 0.321 nan 8.150 nan 0.000 0.443 266 A N -0.445 122.373 122.820 -0.003 0.000 2.019 266 A HA 0.149 4.468 4.320 -0.001 0.000 0.219 266 A C 2.242 179.823 177.584 -0.004 0.000 1.164 266 A CA 1.696 53.731 52.037 -0.003 0.000 0.644 266 A CB -1.115 17.883 19.000 -0.003 0.000 0.805 266 A HN 0.715 nan 8.150 nan 0.000 0.449 267 G N -0.828 107.968 108.800 -0.006 0.000 2.534 267 G HA2 -0.059 3.901 3.960 -0.001 0.000 0.217 267 G HA3 -0.059 3.901 3.960 -0.001 0.000 0.217 267 G C 1.363 176.259 174.900 -0.007 0.000 1.128 267 G CA 1.115 46.211 45.100 -0.008 0.000 0.784 267 G HN 0.589 nan 8.290 nan 0.000 0.542 268 E N 1.046 121.243 120.200 -0.005 0.000 2.075 268 E HA 0.028 4.378 4.350 -0.001 0.000 0.190 268 E C 2.452 179.050 176.600 -0.002 0.000 0.969 268 E CA 0.812 57.210 56.400 -0.003 0.000 0.815 268 E CB -0.074 29.625 29.700 -0.002 0.000 0.776 268 E HN 0.350 nan 8.360 nan 0.000 0.457 269 K N 0.377 120.776 120.400 -0.002 0.000 2.063 269 K HA -0.128 4.191 4.320 -0.001 0.000 0.208 269 K C 2.174 178.773 176.600 -0.001 0.000 1.048 269 K CA 1.441 57.728 56.287 -0.001 0.000 0.928 269 K CB -0.293 32.207 32.500 -0.001 0.000 0.713 269 K HN 0.211 nan 8.250 nan 0.000 0.442 270 L N 1.020 122.241 121.223 -0.002 0.000 2.240 270 L HA -0.102 4.238 4.340 -0.001 0.000 0.211 270 L C 2.530 179.399 176.870 -0.003 0.000 1.106 270 L CA 0.850 55.688 54.840 -0.003 0.000 0.793 270 L CB -0.241 41.815 42.059 -0.005 0.000 0.927 270 L HN 0.236 nan 8.230 nan 0.000 0.446 271 Q N -0.209 119.588 119.800 -0.004 0.000 2.123 271 Q HA -0.175 4.164 4.340 -0.001 0.000 0.199 271 Q C 1.698 177.698 176.000 -0.000 0.000 0.966 271 Q CA 1.148 56.948 55.803 -0.004 0.000 0.845 271 Q CB 0.099 28.834 28.738 -0.006 0.000 0.907 271 Q HN 0.397 nan 8.270 nan 0.000 0.439 272 D N 0.671 121.072 120.400 0.001 0.000 2.133 272 D HA -0.214 4.426 4.640 -0.001 0.000 0.192 272 D C 1.843 178.146 176.300 0.004 0.000 1.001 272 D CA 1.200 55.202 54.000 0.003 0.000 0.844 272 D CB -0.139 40.662 40.800 0.003 0.000 0.944 272 D HN 0.241 nan 8.370 nan 0.000 0.447 273 L N 0.731 121.956 121.223 0.003 0.000 2.044 273 L HA -0.102 4.238 4.340 -0.001 0.000 0.205 273 L C 2.444 179.317 176.870 0.005 0.000 1.075 273 L CA 0.825 55.668 54.840 0.004 0.000 0.747 273 L CB -0.313 41.748 42.059 0.003 0.000 0.903 273 L HN -0.052 nan 8.230 nan 0.000 0.435 274 E N 0.236 120.439 120.200 0.004 0.000 2.171 274 E HA -0.156 4.193 4.350 -0.001 0.000 0.197 274 E C 0.894 177.500 176.600 0.010 0.000 0.997 274 E CA 0.849 57.253 56.400 0.007 0.000 0.810 274 E CB -0.169 29.534 29.700 0.005 0.000 0.738 274 E HN 0.198 nan 8.360 nan 0.000 0.467 278 Q N 0.559 120.359 119.800 -0.000 0.000 2.291 278 Q HA 0.073 4.412 4.340 -0.001 0.000 0.205 278 Q C 2.167 178.155 176.000 -0.021 0.000 0.970 278 Q CA 1.199 56.996 55.803 -0.009 0.000 0.876 278 Q CB -0.024 28.718 28.738 0.006 0.000 0.935 278 Q HN 0.412 nan 8.270 nan 0.000 0.455 279 K N 0.063 120.461 120.400 -0.005 0.000 2.186 279 K HA -0.015 4.305 4.320 -0.001 0.000 0.202 279 K C 1.648 178.244 176.600 -0.006 0.000 1.052 279 K CA 0.521 56.809 56.287 0.002 0.000 0.965 279 K CB 0.164 32.676 32.500 0.020 0.000 0.746 279 K HN 0.114 nan 8.250 nan 0.000 0.457 280 N N 1.441 120.137 118.700 -0.007 0.000 2.061 280 N HA -0.191 4.548 4.740 -0.001 0.000 0.193 280 N C 1.722 177.216 175.510 -0.028 0.000 1.030 280 N CA 1.740 54.784 53.050 -0.009 0.000 0.856 280 N CB -0.378 38.105 38.487 -0.006 0.000 1.023 280 N HN 0.188 nan 8.380 nan 0.000 0.424 281 A N 0.459 123.251 122.820 -0.046 0.000 1.897 281 A HA -0.010 4.310 4.320 -0.001 0.000 0.215 281 A C 2.485 179.992 177.584 -0.128 0.000 1.181 281 A CA 1.096 53.090 52.037 -0.072 0.000 0.620 281 A CB -0.593 18.360 19.000 -0.079 0.000 0.821 281 A HN 0.113 nan 8.150 nan 0.000 0.443 282 V N 0.041 119.849 119.914 -0.177 0.000 2.427 282 V HA -0.221 3.898 4.120 -0.001 0.000 0.248 282 V C 2.567 178.428 176.094 -0.389 0.000 1.051 282 V CA 2.042 64.122 62.300 -0.367 0.000 1.048 282 V CB -0.856 30.786 31.823 -0.302 0.000 0.666 282 V HN 0.502 nan 8.190 nan 0.000 0.456 283 R N 0.206 120.640 120.500 -0.111 0.000 2.075 283 R HA -0.141 4.199 4.340 -0.001 0.000 0.232 283 R C 2.036 178.341 176.300 0.008 0.000 1.126 283 R CA 1.740 57.855 56.100 0.024 0.000 0.963 283 R CB -0.386 29.944 30.300 0.050 0.000 0.858 283 R HN 0.486 nan 8.270 nan 0.000 0.435 284 D N 0.047 120.431 120.400 -0.026 0.000 2.178 284 D HA -0.150 4.489 4.640 -0.001 0.000 0.202 284 D C 1.462 177.749 176.300 -0.022 0.000 0.974 284 D CA 0.843 54.835 54.000 -0.013 0.000 0.841 284 D CB -0.204 40.590 40.800 -0.010 0.000 0.953 284 D HN 0.105 nan 8.370 nan 0.000 0.478 285 F N 0.621 120.436 119.950 -0.225 0.000 2.113 285 F HA -0.163 4.363 4.527 -0.001 0.000 0.297 285 F C 1.799 177.512 175.800 -0.146 0.000 1.103 285 F CA 1.139 58.984 58.000 -0.258 0.000 1.248 285 F CB -0.234 38.497 39.000 -0.448 0.000 0.999 285 F HN -0.189 nan 8.300 nan 0.000 0.475 286 F N 1.161 121.020 119.950 -0.152 0.000 2.234 286 F HA -0.068 4.459 4.527 -0.001 0.000 0.299 286 F C 2.228 177.910 175.800 -0.196 0.000 1.087 286 F CA 1.062 58.928 58.000 -0.223 0.000 1.340 286 F CB -1.217 37.766 39.000 -0.028 0.000 1.031 286 F HN -0.012 nan 8.300 nan 0.000 0.500 287 K N -0.116 120.306 120.400 0.038 0.000 2.057 287 K HA -0.123 4.196 4.320 -0.001 0.000 0.206 287 K C 2.021 178.587 176.600 -0.057 0.000 1.050 287 K CA 1.081 57.368 56.287 0.001 0.000 0.935 287 K CB -0.133 32.373 32.500 0.009 0.000 0.715 287 K HN 0.069 nan 8.250 nan 0.000 0.439 288 E N 1.026 121.158 120.200 -0.113 0.000 2.051 288 E HA -0.197 4.152 4.350 -0.001 0.000 0.192 288 E C 2.045 178.553 176.600 -0.154 0.000 0.991 288 E CA 0.856 57.180 56.400 -0.127 0.000 0.799 288 E CB -0.292 29.318 29.700 -0.150 0.000 0.748 288 E HN 0.112 nan 8.360 nan 0.000 0.449 289 L N 1.403 122.459 121.223 -0.277 0.000 1.990 289 L HA -0.190 4.149 4.340 -0.001 0.000 0.213 289 L C 2.264 179.078 176.870 -0.094 0.000 1.072 289 L CA 1.549 56.251 54.840 -0.229 0.000 0.755 289 L CB -0.741 41.111 42.059 -0.345 0.000 0.889 289 L HN 0.089 nan 8.230 nan 0.000 0.432 290 I N -0.502 120.026 120.570 -0.071 0.000 2.099 290 I HA -0.318 3.852 4.170 -0.001 0.000 0.239 290 I C 2.362 178.463 176.117 -0.027 0.000 1.066 290 I CA 1.554 62.833 61.300 -0.035 0.000 1.324 290 I CB -0.676 37.312 38.000 -0.020 0.000 1.037 290 I HN 0.360 nan 8.210 nan 0.000 0.401 291 A N -1.295 121.506 122.820 -0.032 0.000 2.206 291 A HA -0.052 4.267 4.320 -0.001 0.000 0.211 291 A C 0.403 177.983 177.584 -0.006 0.000 1.158 291 A CA 0.770 52.802 52.037 -0.009 0.000 0.761 291 A CB -0.108 18.886 19.000 -0.009 0.000 0.801 291 A HN 0.441 nan 8.150 nan 0.000 0.473 292 D N -1.723 118.668 120.400 -0.014 0.000 2.614 292 D HA 0.111 4.751 4.640 -0.001 0.000 0.203 292 D C 0.378 176.677 176.300 -0.001 0.000 1.312 292 D CA 0.475 54.474 54.000 -0.002 0.000 0.889 292 D CB 1.064 41.865 40.800 0.002 0.000 1.615 292 D HN 0.029 nan 8.370 nan 0.000 0.567 293 S N 1.051 116.766 115.700 0.025 0.000 2.603 293 S HA 0.171 4.641 4.470 -0.001 0.000 0.220 293 S C 1.383 176.025 174.600 0.071 0.000 0.967 293 S CA 0.478 58.717 58.200 0.065 0.000 0.920 293 S CB 0.423 63.675 63.200 0.086 0.000 0.773 293 S HN 0.408 nan 8.310 nan 0.000 0.529 294 G N 0.300 109.124 108.800 0.038 0.000 3.519 294 G HA2 0.270 4.229 3.960 -0.001 0.000 0.269 294 G HA3 0.270 4.229 3.960 -0.001 0.000 0.269 294 G C 0.812 175.722 174.900 0.017 0.000 1.028 294 G CA -0.391 44.726 45.100 0.028 0.000 0.809 294 G HN 0.348 nan 8.290 nan 0.000 0.521 295 K N 0.748 121.155 120.400 0.012 0.000 2.438 295 K HA 0.254 4.574 4.320 -0.001 0.000 0.206 295 K C 0.687 177.287 176.600 -0.001 0.000 1.081 295 K CA 0.167 56.454 56.287 -0.000 0.000 1.053 295 K CB 0.904 33.407 32.500 0.005 0.000 0.908 295 K HN 0.267 nan 8.250 nan 0.000 0.556 296 V N -2.065 117.862 119.914 0.021 0.000 3.485 296 V HA 0.934 5.053 4.120 -0.001 0.000 0.293 296 V C -0.392 175.756 176.094 0.091 0.000 1.253 296 V CA -0.879 61.469 62.300 0.082 0.000 0.991 296 V CB 1.289 33.079 31.823 -0.055 0.000 1.252 296 V HN 0.018 nan 8.190 nan 0.000 0.473 297 A N -0.187 122.778 122.820 0.242 0.000 2.590 297 A HA 0.826 5.146 4.320 -0.001 0.000 0.296 297 A C -1.542 176.247 177.584 0.341 0.000 1.050 297 A CA -0.494 51.614 52.037 0.118 0.000 0.697 297 A CB 1.045 20.057 19.000 0.021 0.000 1.277 297 A HN 2.042 nan 8.150 nan 0.000 0.411 298 Y N -0.868 119.549 120.300 0.194 0.000 2.609 298 Y HA 0.815 5.364 4.550 -0.001 0.000 0.336 298 Y C 0.354 176.346 175.900 0.153 0.000 1.129 298 Y CA -0.746 57.456 58.100 0.170 0.000 1.040 298 Y CB 0.931 39.595 38.460 0.340 0.000 1.310 298 Y HN 2.526 nan 8.280 nan 0.000 0.460 299 G N 1.162 110.114 108.800 0.252 0.000 2.777 299 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.686 299 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.686 299 G C 0.297 175.271 174.900 0.123 0.000 1.177 299 G CA -0.047 45.150 45.100 0.163 0.000 0.775 299 G HN 1.193 nan 8.290 nan 0.000 0.613 300 E N 0.472 120.730 120.200 0.098 0.000 2.147 300 E HA -0.207 4.143 4.350 -0.001 0.000 0.199 300 E C 2.399 179.133 176.600 0.223 0.000 1.005 300 E CA 2.154 58.640 56.400 0.143 0.000 0.810 300 E CB -0.086 29.646 29.700 0.054 0.000 0.736 300 E HN 0.540 nan 8.360 nan 0.000 0.460 301 S N -0.167 115.607 115.700 0.123 0.000 2.335 301 S HA -0.180 4.289 4.470 -0.001 0.000 0.217 301 S C 2.003 176.632 174.600 0.048 0.000 1.032 301 S CA 1.405 59.656 58.200 0.085 0.000 0.985 301 S CB -0.215 63.018 63.200 0.054 0.000 0.896 301 S HN 0.386 nan 8.310 nan 0.000 0.445 302 Q N 0.172 119.978 119.800 0.009 0.000 2.170 302 Q HA -0.082 4.257 4.340 -0.001 0.000 0.203 302 Q C 1.974 177.959 176.000 -0.025 0.000 0.976 302 Q CA 1.530 57.308 55.803 -0.040 0.000 0.858 302 Q CB -0.027 28.633 28.738 -0.129 0.000 0.907 302 Q HN 0.464 nan 8.270 nan 0.000 0.433 303 V N 0.615 120.549 119.914 0.033 0.000 2.346 303 V HA -0.203 3.917 4.120 -0.001 0.000 0.244 303 V C 2.463 178.506 176.094 -0.085 0.000 1.037 303 V CA 1.947 64.268 62.300 0.035 0.000 1.029 303 V CB -0.675 31.249 31.823 0.168 0.000 0.663 303 V HN 0.376 nan 8.190 nan 0.000 0.454 304 R N 0.616 121.062 120.500 -0.090 0.000 2.091 304 R HA -0.185 4.154 4.340 -0.001 0.000 0.238 304 R C 2.277 178.455 176.300 -0.203 0.000 1.136 304 R CA 1.783 57.673 56.100 -0.350 0.000 0.959 304 R CB -0.486 29.712 30.300 -0.170 0.000 0.856 304 R HN 0.465 nan 8.270 nan 0.000 0.437 305 A N 1.138 123.900 122.820 -0.096 0.000 1.940 305 A HA -0.183 4.136 4.320 -0.001 0.000 0.219 305 A C 1.838 179.367 177.584 -0.091 0.000 1.176 305 A CA 1.668 53.661 52.037 -0.074 0.000 0.631 305 A CB -0.553 18.421 19.000 -0.042 0.000 0.814 305 A HN 0.467 nan 8.150 nan 0.000 0.446 306 N N -0.509 118.127 118.700 -0.106 0.000 2.290 306 N HA 0.032 4.772 4.740 -0.001 0.000 0.179 306 N C 1.709 177.137 175.510 -0.137 0.000 1.016 306 N CA 0.949 53.930 53.050 -0.116 0.000 0.871 306 N CB -0.149 38.270 38.487 -0.113 0.000 0.987 306 N HN 0.461 nan 8.380 nan 0.000 0.431 307 L N 1.662 122.780 121.223 -0.175 0.000 2.056 307 L HA -0.111 4.229 4.340 -0.001 0.000 0.207 307 L C 2.058 178.837 176.870 -0.152 0.000 1.078 307 L CA 1.095 55.824 54.840 -0.186 0.000 0.749 307 L CB -0.342 41.545 42.059 -0.287 0.000 0.901 307 L HN 0.103 nan 8.230 nan 0.000 0.433 308 E N 0.379 120.486 120.200 -0.155 0.000 2.171 308 E HA -0.232 4.118 4.350 -0.001 0.000 0.197 308 E C 1.684 178.243 176.600 -0.070 0.000 0.997 308 E CA 1.498 57.833 56.400 -0.109 0.000 0.810 308 E CB -0.145 29.497 29.700 -0.097 0.000 0.738 308 E HN 0.681 nan 8.360 nan 0.000 0.467 309 I N -2.403 118.128 120.570 -0.066 0.000 3.914 309 I HA 0.191 4.361 4.170 -0.001 0.000 0.333 309 I C -0.686 175.417 176.117 -0.023 0.000 1.449 309 I CA -0.495 60.787 61.300 -0.031 0.000 1.135 309 I CB 0.203 38.193 38.000 -0.017 0.000 1.073 309 I HN -0.168 nan 8.210 nan 0.000 0.401 310 N N 2.377 121.046 118.700 -0.050 0.000 2.714 310 N HA -0.199 4.540 4.740 -0.001 0.000 0.252 310 N C 0.831 176.310 175.510 -0.052 0.000 1.014 310 N CA 1.272 54.297 53.050 -0.041 0.000 0.735 310 N CB -1.408 37.077 38.487 -0.004 0.000 0.924 310 N HN 0.830 nan 8.380 nan 0.000 0.540 311 S N -3.165 112.448 115.700 -0.146 0.000 2.629 311 S HA 0.251 4.721 4.470 -0.001 0.000 0.236 311 S C 0.244 174.669 174.600 -0.292 0.000 1.010 311 S CA -0.375 57.617 58.200 -0.347 0.000 0.981 311 S CB 0.801 63.698 63.200 -0.505 0.000 0.919 311 S HN 0.045 nan 8.310 nan 0.000 0.514 312 V N 2.960 122.776 119.914 -0.164 0.000 2.385 312 V HA 0.275 4.394 4.120 -0.001 0.000 0.269 312 V C 1.054 177.100 176.094 -0.081 0.000 1.043 312 V CA -0.216 62.014 62.300 -0.117 0.000 0.906 312 V CB 1.115 32.880 31.823 -0.097 0.000 0.995 312 V HN 0.352 nan 8.190 nan 0.000 0.467 313 D N 4.238 124.599 120.400 -0.065 0.000 2.103 313 D HA -0.038 4.601 4.640 -0.001 0.000 0.199 313 D C 0.349 176.632 176.300 -0.029 0.000 0.978 313 D CA 1.308 55.289 54.000 -0.033 0.000 0.829 313 D CB 0.462 41.251 40.800 -0.017 0.000 0.981 313 D HN 0.335 nan 8.370 nan 0.000 0.464 314 V N 0.887 120.782 119.914 -0.031 0.000 2.733 314 V HA 0.360 4.479 4.120 -0.001 0.000 0.306 314 V C -1.070 174.987 176.094 -0.062 0.000 1.084 314 V CA -1.007 61.269 62.300 -0.040 0.000 0.905 314 V CB 2.227 34.032 31.823 -0.031 0.000 1.010 314 V HN 0.094 nan 8.190 nan 0.000 0.424 315 L N 5.905 127.075 121.223 -0.088 0.000 2.341 315 L HA 0.775 5.114 4.340 -0.001 0.000 0.278 315 L C -1.348 175.407 176.870 -0.192 0.000 1.005 315 L CA -0.204 54.564 54.840 -0.119 0.000 0.818 315 L CB 1.538 43.545 42.059 -0.086 0.000 1.259 315 L HN 0.511 nan 8.230 nan 0.000 0.418 316 L N 6.269 127.340 121.223 -0.252 0.000 2.305 316 L HA 0.571 4.911 4.340 -0.001 0.000 0.284 316 L C -0.846 175.826 176.870 -0.329 0.000 1.013 316 L CA -0.000 54.649 54.840 -0.319 0.000 0.819 316 L CB 1.491 43.299 42.059 -0.417 0.000 1.227 316 L HN 0.522 nan 8.230 nan 0.000 0.417 317 L N 1.972 122.941 121.223 -0.422 0.000 2.349 317 L HA 0.464 4.803 4.340 -0.001 0.000 0.278 317 L C 0.243 176.950 176.870 -0.272 0.000 0.996 317 L CA -0.423 54.154 54.840 -0.438 0.000 0.825 317 L CB 1.997 43.601 42.059 -0.758 0.000 1.243 317 L HN 0.476 nan 8.230 nan 0.000 0.412 318 S N 1.285 116.910 115.700 -0.126 0.000 2.510 318 S HA 0.069 4.539 4.470 -0.001 0.000 0.279 318 S C 1.152 175.797 174.600 0.076 0.000 1.284 318 S CA -0.353 57.839 58.200 -0.013 0.000 1.059 318 S CB 0.546 63.743 63.200 -0.005 0.000 0.901 318 S HN 0.675 nan 8.310 nan 0.000 0.491 319 E N 2.430 122.716 120.200 0.143 0.000 2.267 319 E HA -0.150 4.199 4.350 -0.001 0.000 0.197 319 E C 0.125 176.761 176.600 0.060 0.000 0.998 319 E CA 0.929 57.421 56.400 0.154 0.000 0.830 319 E CB 0.018 29.772 29.700 0.090 0.000 0.751 319 E HN 0.649 nan 8.360 nan 0.000 0.491 320 D N 0.643 121.068 120.400 0.041 0.000 2.538 320 D HA 0.073 4.713 4.640 -0.001 0.000 0.234 320 D C -0.129 176.182 176.300 0.018 0.000 1.191 320 D CA 0.227 54.240 54.000 0.022 0.000 0.828 320 D CB 0.040 40.856 40.800 0.027 0.000 0.981 320 D HN 0.128 nan 8.370 nan 0.000 0.490 321 L N 1.673 122.902 121.223 0.010 0.000 2.255 321 L HA 0.277 4.616 4.340 -0.001 0.000 0.289 321 L C 0.228 177.091 176.870 -0.013 0.000 1.046 321 L CA -0.518 54.320 54.840 -0.004 0.000 0.816 321 L CB 0.851 42.891 42.059 -0.032 0.000 1.197 321 L HN -0.318 nan 8.230 nan 0.000 0.427 322 R N 4.251 124.771 120.500 0.032 0.000 2.287 322 R HA 0.741 5.081 4.340 -0.001 0.000 0.316 322 R C -0.851 175.547 176.300 0.163 0.000 1.050 322 R CA -0.404 55.748 56.100 0.087 0.000 0.983 322 R CB 1.302 31.730 30.300 0.214 0.000 1.140 322 R HN 0.593 nan 8.270 nan 0.000 0.528 323 A N 1.777 124.661 122.820 0.107 0.000 2.589 323 A HA 0.590 4.910 4.320 -0.001 0.000 0.296 323 A C -1.236 176.396 177.584 0.081 0.000 1.062 323 A CA -0.743 51.358 52.037 0.108 0.000 0.686 323 A CB 1.941 20.957 19.000 0.027 0.000 1.282 323 A HN 0.524 nan 8.150 nan 0.000 0.404 324 E N 0.368 120.614 120.200 0.077 0.000 2.241 324 E HA 0.416 4.765 4.350 -0.001 0.000 0.263 324 E C -0.932 175.618 176.600 -0.083 0.000 0.882 324 E CA -0.888 55.524 56.400 0.020 0.000 0.769 324 E CB 2.054 31.795 29.700 0.069 0.000 1.185 324 E HN 0.502 nan 8.360 nan 0.000 0.415 325 R N 2.702 123.150 120.500 -0.087 0.000 2.210 325 R HA 0.222 4.561 4.340 -0.001 0.000 0.338 325 R C -1.179 174.979 176.300 -0.237 0.000 1.062 325 R CA -0.177 55.844 56.100 -0.132 0.000 0.902 325 R CB 0.287 30.564 30.300 -0.038 0.000 1.050 325 R HN 0.197 nan 8.270 nan 0.000 0.461 326 V N 3.992 123.625 119.914 -0.469 0.000 2.539 326 V HA 0.476 4.595 4.120 -0.001 0.000 0.292 326 V C -0.078 175.776 176.094 -0.400 0.000 1.045 326 V CA -0.504 61.446 62.300 -0.584 0.000 0.945 326 V CB 1.997 33.087 31.823 -1.221 0.000 0.993 326 V HN 0.830 nan 8.190 nan 0.000 0.464 327 T N 2.280 116.699 114.554 -0.225 0.000 2.985 327 T HA 0.418 4.768 4.350 -0.001 0.000 0.315 327 T C -0.162 174.512 174.700 -0.042 0.000 1.001 327 T CA -0.451 61.585 62.100 -0.106 0.000 1.016 327 T CB 1.153 69.976 68.868 -0.076 0.000 0.993 327 T HN 0.945 nan 8.240 nan 0.000 0.454 328 T N 1.884 116.452 114.554 0.023 0.000 2.779 328 T HA 0.637 4.986 4.350 -0.001 0.000 0.280 328 T C -0.474 174.248 174.700 0.037 0.000 0.987 328 T CA -0.831 61.312 62.100 0.073 0.000 0.966 328 T CB 0.819 69.797 68.868 0.183 0.000 0.933 328 T HN 0.352 nan 8.240 nan 0.000 0.442 329 K N 2.169 122.592 120.400 0.038 0.000 2.166 329 K HA 0.581 4.901 4.320 -0.001 0.000 0.245 329 K C -0.454 176.205 176.600 0.100 0.000 0.967 329 K CA -0.939 55.365 56.287 0.028 0.000 0.863 329 K CB 1.824 34.330 32.500 0.010 0.000 1.107 329 K HN 0.758 nan 8.250 nan 0.000 0.436 330 C N 1.897 121.281 119.300 0.140 0.000 2.435 330 C HA 0.112 4.571 4.460 -0.001 0.000 0.375 330 C C 1.681 176.725 174.990 0.090 0.000 1.281 330 C CA -0.338 58.773 59.018 0.155 0.000 1.963 330 C CB -0.521 27.346 27.740 0.212 0.000 2.490 330 C HN 0.928 nan 8.230 nan 0.000 0.557 331 S N 3.617 119.360 115.700 0.072 0.000 2.653 331 S HA 0.015 4.484 4.470 -0.001 0.000 0.233 331 S C 0.690 175.316 174.600 0.044 0.000 0.970 331 S CA 0.725 58.955 58.200 0.050 0.000 0.947 331 S CB -0.308 62.917 63.200 0.042 0.000 0.771 331 S HN 0.757 nan 8.310 nan 0.000 0.538 332 V N 0.282 120.227 119.914 0.052 0.000 4.771 332 V HA 0.167 4.287 4.120 -0.001 0.000 0.148 332 V C 1.497 177.621 176.094 0.050 0.000 1.138 332 V CA 0.049 62.374 62.300 0.043 0.000 1.282 332 V CB -0.347 31.497 31.823 0.034 0.000 1.742 332 V HN 0.786 nan 8.190 nan 0.000 0.563 333 C N 1.530 120.867 119.300 0.061 0.000 2.633 333 C HA 0.573 5.032 4.460 -0.001 0.000 0.345 333 C C 1.973 177.019 174.990 0.094 0.000 1.384 333 C CA 0.169 59.230 59.018 0.071 0.000 2.418 333 C CB -0.230 27.553 27.740 0.071 0.000 2.425 333 C HN 0.796 nan 8.230 nan 0.000 0.705 334 G N -0.681 108.172 108.800 0.088 0.000 2.990 334 G HA2 0.088 4.048 3.960 -0.001 0.000 0.206 334 G HA3 0.088 4.048 3.960 -0.001 0.000 0.206 334 G C 0.212 175.169 174.900 0.095 0.000 1.169 334 G CA 0.014 45.158 45.100 0.073 0.000 0.819 334 G HN 0.826 nan 8.290 nan 0.000 0.517 335 Y N 2.262 122.574 120.300 0.021 0.000 2.578 335 Y HA 0.313 4.862 4.550 -0.001 0.000 0.339 335 Y C 0.458 176.377 175.900 0.032 0.000 1.231 335 Y CA -0.563 57.553 58.100 0.026 0.000 1.461 335 Y CB 0.562 39.037 38.460 0.026 0.000 1.323 335 Y HN 0.467 nan 8.280 nan 0.000 0.590 336 E N 3.423 123.067 120.200 -0.928 0.000 2.400 336 E HA 0.301 4.651 4.350 -0.001 0.000 0.285 336 E C -1.932 174.243 176.600 -0.708 0.000 1.005 336 E CA -1.201 54.807 56.400 -0.654 0.000 0.816 336 E CB 1.105 30.655 29.700 -0.250 0.000 1.220 336 E HN 0.610 nan 8.360 nan 0.000 0.426 337 N N 0.862 119.338 118.700 -0.374 0.000 2.509 337 N HA 0.550 5.289 4.740 -0.001 0.000 0.280 337 N C -1.440 174.086 175.510 0.027 0.000 1.306 337 N CA -1.033 51.950 53.050 -0.112 0.000 0.782 337 N CB 1.876 40.399 38.487 0.059 0.000 1.493 337 N HN 0.451 nan 8.380 nan 0.000 0.498 338 K N 0.196 120.655 120.400 0.100 0.000 2.637 338 K HA 0.309 4.628 4.320 -0.001 0.000 0.248 338 K C -1.290 175.422 176.600 0.188 0.000 0.971 338 K CA -0.671 55.660 56.287 0.074 0.000 0.858 338 K CB 1.493 34.005 32.500 0.019 0.000 1.170 338 K HN 0.675 nan 8.250 nan 0.000 0.443 339 W N 0.971 122.285 121.300 0.023 0.000 2.820 339 W HA 0.598 5.258 4.660 -0.001 0.000 0.350 339 W C -0.970 175.571 176.519 0.037 0.000 1.116 339 W CA -0.965 56.399 57.345 0.031 0.000 1.146 339 W CB 0.535 30.014 29.460 0.031 0.000 1.433 339 W HN 0.183 nan 8.180 nan 0.000 0.561 340 T N 2.521 117.229 114.554 0.256 0.000 2.888 340 T HA 0.565 4.914 4.350 -0.001 0.000 0.284 340 T C -0.771 174.061 174.700 0.221 0.000 1.017 340 T CA -0.719 61.445 62.100 0.107 0.000 1.022 340 T CB 2.279 71.203 68.868 0.093 0.000 1.013 340 T HN 0.434 nan 8.240 nan 0.000 0.465 341 R N 1.474 122.040 120.500 0.109 0.000 2.514 341 R HA 0.394 4.733 4.340 -0.001 0.000 0.296 341 R C -0.477 175.894 176.300 0.118 0.000 1.012 341 R CA -0.799 55.405 56.100 0.174 0.000 0.897 341 R CB 1.521 31.908 30.300 0.145 0.000 1.184 341 R HN 0.600 nan 8.270 nan 0.000 0.440 342 R N 2.948 123.518 120.500 0.118 0.000 2.679 342 R HA -0.048 4.292 4.340 -0.001 0.000 0.268 342 R C -0.879 175.501 176.300 0.133 0.000 1.044 342 R CA 0.148 56.318 56.100 0.117 0.000 1.105 342 R CB 0.547 30.902 30.300 0.091 0.000 0.989 342 R HN 0.569 nan 8.270 nan 0.000 0.447 343 W N 4.307 125.613 121.300 0.010 0.000 2.313 343 W HA 0.257 4.917 4.660 -0.001 0.000 0.328 343 W C -0.646 175.880 176.519 0.011 0.000 1.197 343 W CA -0.021 57.328 57.345 0.006 0.000 1.235 343 W CB 0.801 30.258 29.460 -0.005 0.000 1.158 343 W HN 0.371 nan 8.180 nan 0.000 0.578 344 K N 4.326 124.122 120.400 -1.007 0.000 2.533 344 K HA 0.385 4.705 4.320 -0.001 0.000 0.284 344 K C -2.397 173.107 176.600 -1.827 0.000 1.025 344 K CA -1.834 53.888 56.287 -0.943 0.000 0.900 344 K CB 0.401 32.653 32.500 -0.413 0.000 1.519 344 K HN 0.186 nan 8.250 nan 0.000 0.432 349 A N 0.443 123.259 122.820 -0.008 0.000 2.459 349 A HA 0.742 5.062 4.320 -0.001 0.000 0.296 349 A C -2.815 174.789 177.584 0.032 0.000 1.039 349 A CA -1.047 50.995 52.037 0.008 0.000 0.698 349 A CB 0.388 19.398 19.000 0.016 0.000 1.261 349 A HN 0.393 nan 8.150 nan 0.000 0.405 350 P HA 0.573 nan 4.420 nan 0.000 0.272 350 P C -0.236 177.142 177.300 0.131 0.000 1.240 350 P CA -0.080 63.101 63.100 0.135 0.000 0.791 350 P CB 0.919 32.702 31.700 0.138 0.000 0.978 351 A N 0.122 123.048 122.820 0.178 0.000 2.423 351 A HA 0.685 5.005 4.320 -0.001 0.000 0.304 351 A C 0.483 178.175 177.584 0.181 0.000 1.104 351 A CA 0.015 52.135 52.037 0.138 0.000 0.757 351 A CB 1.524 20.576 19.000 0.088 0.000 1.313 351 A HN 0.472 nan 8.150 nan 0.000 0.423 352 A N 0.432 123.339 122.820 0.146 0.000 1.881 352 A HA 0.579 4.898 4.320 -0.001 0.000 0.210 352 A C 1.604 179.251 177.584 0.104 0.000 1.239 352 A CA 1.738 53.871 52.037 0.161 0.000 0.629 352 A CB -0.935 18.156 19.000 0.151 0.000 0.906 352 A HN 2.878 nan 8.150 nan 0.000 0.460 353 G N -0.783 108.062 108.800 0.074 0.000 2.484 353 G HA2 -0.111 3.848 3.960 -0.001 0.000 0.225 353 G HA3 -0.111 3.848 3.960 -0.001 0.000 0.225 353 G C -0.622 174.304 174.900 0.043 0.000 1.250 353 G CA -0.026 45.102 45.100 0.045 0.000 0.926 353 G HN 0.675 nan 8.290 nan 0.000 0.581 354 N N -1.075 117.638 118.700 0.022 0.000 2.502 354 N HA 0.580 5.320 4.740 -0.001 0.000 0.280 354 N C -0.278 175.227 175.510 -0.008 0.000 1.223 354 N CA 0.193 53.249 53.050 0.010 0.000 0.966 354 N CB 1.422 39.906 38.487 -0.006 0.000 1.203 354 N HN 1.006 nan 8.380 nan 0.000 0.565 355 C N 2.347 121.626 119.300 -0.036 0.000 2.347 355 C HA 0.448 4.907 4.460 -0.001 0.000 0.353 355 C C -1.052 173.820 174.990 -0.197 0.000 1.273 355 C CA -1.758 57.187 59.018 -0.121 0.000 1.861 355 C CB 0.153 27.843 27.740 -0.085 0.000 2.420 355 C HN 0.599 nan 8.230 nan 0.000 0.542 356 P HA -0.054 nan 4.420 nan 0.000 0.226 356 P C 0.978 178.129 177.300 -0.249 0.000 1.153 356 P CA 1.285 64.228 63.100 -0.262 0.000 0.777 356 P CB 0.141 31.665 31.700 -0.294 0.000 0.794 357 K N -0.063 120.144 120.400 -0.322 0.000 2.108 357 K HA 0.033 4.353 4.320 -0.001 0.000 0.204 357 K C 2.126 178.665 176.600 -0.101 0.000 1.036 357 K CA 1.541 57.715 56.287 -0.188 0.000 0.965 357 K CB -0.991 31.407 32.500 -0.171 0.000 0.804 357 K HN 0.287 nan 8.250 nan 0.000 0.454 358 C N -1.532 117.717 119.300 -0.086 0.000 3.228 358 C HA 0.521 4.981 4.460 -0.001 0.000 0.290 358 C C 1.503 176.472 174.990 -0.035 0.000 1.301 358 C CA 0.323 59.317 59.018 -0.041 0.000 1.703 358 C CB 0.014 27.746 27.740 -0.013 0.000 2.141 358 C HN 0.637 nan 8.230 nan 0.000 0.656 359 G N 1.624 110.393 108.800 -0.051 0.000 2.205 359 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.261 359 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.261 359 G C 0.292 175.182 174.900 -0.017 0.000 0.980 359 G CA 0.535 45.613 45.100 -0.036 0.000 0.632 359 G HN 0.749 nan 8.290 nan 0.000 0.533 360 S N -0.392 115.304 115.700 -0.007 0.000 2.617 360 S HA 0.499 4.969 4.470 -0.001 0.000 0.255 360 S C 0.861 175.473 174.600 0.020 0.000 1.318 360 S CA 0.485 58.691 58.200 0.010 0.000 0.978 360 S CB 1.260 64.472 63.200 0.020 0.000 0.961 360 S HN 0.852 nan 8.310 nan 0.000 0.582 361 S N 0.815 116.532 115.700 0.028 0.000 2.455 361 S HA 0.272 4.741 4.470 -0.001 0.000 0.278 361 S C -0.212 174.423 174.600 0.059 0.000 1.216 361 S CA -0.616 57.607 58.200 0.038 0.000 1.055 361 S CB -0.772 62.448 63.200 0.033 0.000 0.939 361 S HN 0.416 nan 8.310 nan 0.000 0.494 362 L N 4.962 126.230 121.223 0.075 0.000 2.397 362 L HA 0.413 4.752 4.340 -0.001 0.000 0.271 362 L C 0.410 177.335 176.870 0.093 0.000 1.148 362 L CA -0.053 54.853 54.840 0.111 0.000 0.825 362 L CB 0.682 42.831 42.059 0.151 0.000 1.117 362 L HN 0.650 nan 8.230 nan 0.000 0.456 363 E N 1.716 121.970 120.200 0.090 0.000 2.234 363 E HA 0.279 4.629 4.350 -0.001 0.000 0.266 363 E C -1.137 175.506 176.600 0.071 0.000 0.877 363 E CA -0.827 55.616 56.400 0.071 0.000 0.758 363 E CB 2.805 32.535 29.700 0.051 0.000 1.170 363 E HN 0.198 nan 8.360 nan 0.000 0.415 364 V N 3.370 123.325 119.914 0.068 0.000 2.425 364 V HA -0.058 4.061 4.120 -0.001 0.000 0.276 364 V C 1.290 177.394 176.094 0.017 0.000 1.017 364 V CA 1.098 63.424 62.300 0.044 0.000 1.062 364 V CB 0.244 32.088 31.823 0.035 0.000 0.997 364 V HN 0.909 nan 8.190 nan 0.000 0.476 365 T N 0.805 115.363 114.554 0.005 0.000 3.065 365 T HA 0.149 4.498 4.350 -0.001 0.000 0.252 365 T C 0.284 174.974 174.700 -0.016 0.000 1.099 365 T CA 0.367 62.467 62.100 -0.001 0.000 1.063 365 T CB 0.074 68.942 68.868 -0.000 0.000 0.948 365 T HN 0.686 nan 8.240 nan 0.000 0.506 366 D N -0.271 120.109 120.400 -0.034 0.000 2.787 366 D HA 0.435 5.074 4.640 -0.001 0.000 0.215 366 D C -1.780 174.475 176.300 -0.075 0.000 1.246 366 D CA -0.647 53.327 54.000 -0.043 0.000 0.798 366 D CB 1.874 42.651 40.800 -0.039 0.000 1.649 366 D HN -0.011 nan 8.370 nan 0.000 0.507 367 V N 2.537 122.415 119.914 -0.060 0.000 2.540 367 V HA 0.770 4.889 4.120 -0.001 0.000 0.302 367 V C -0.307 175.763 176.094 -0.040 0.000 1.035 367 V CA -0.400 61.855 62.300 -0.075 0.000 0.873 367 V CB 2.008 33.794 31.823 -0.061 0.000 0.992 367 V HN 0.748 nan 8.190 nan 0.000 0.428 368 T N 2.707 117.237 114.554 -0.040 0.000 2.971 368 T HA 0.240 4.589 4.350 -0.001 0.000 0.304 368 T C -0.869 173.827 174.700 -0.007 0.000 1.038 368 T CA -0.471 61.620 62.100 -0.015 0.000 1.007 368 T CB 1.644 70.507 68.868 -0.008 0.000 1.055 368 T HN 0.781 nan 8.240 nan 0.000 0.451 369 D N 3.041 123.440 120.400 -0.003 0.000 2.493 369 D HA -0.003 4.637 4.640 -0.001 0.000 0.240 369 D C 1.354 177.654 176.300 0.000 0.000 1.142 369 D CA -0.198 53.796 54.000 -0.010 0.000 0.872 369 D CB 0.631 41.413 40.800 -0.031 0.000 1.173 369 D HN 0.290 nan 8.370 nan 0.000 0.467 370 I N 4.315 124.871 120.570 -0.023 0.000 2.151 370 I HA -0.286 3.884 4.170 -0.001 0.000 0.243 370 I C 2.454 178.545 176.117 -0.042 0.000 1.080 370 I CA 0.814 62.078 61.300 -0.060 0.000 1.339 370 I CB -0.745 37.151 38.000 -0.174 0.000 1.039 370 I HN 0.369 nan 8.210 nan 0.000 0.409 371 V N 1.113 121.007 119.914 -0.034 0.000 2.392 371 V HA -0.298 3.822 4.120 -0.001 0.000 0.249 371 V C 2.125 178.288 176.094 0.115 0.000 1.059 371 V CA 1.981 64.308 62.300 0.046 0.000 1.051 371 V CB -0.724 31.177 31.823 0.129 0.000 0.658 371 V HN 0.349 nan 8.190 nan 0.000 0.455 372 D N -0.305 120.143 120.400 0.080 0.000 2.077 372 D HA -0.194 4.446 4.640 -0.001 0.000 0.193 372 D C 2.214 178.576 176.300 0.103 0.000 0.989 372 D CA 1.635 55.681 54.000 0.077 0.000 0.831 372 D CB -0.342 40.481 40.800 0.038 0.000 0.979 372 D HN 0.545 nan 8.370 nan 0.000 0.449 373 E N -0.465 119.809 120.200 0.124 0.000 2.070 373 E HA -0.221 4.128 4.350 -0.001 0.000 0.197 373 E C 1.986 178.692 176.600 0.175 0.000 1.004 373 E CA 0.984 57.469 56.400 0.142 0.000 0.805 373 E CB -0.220 29.590 29.700 0.184 0.000 0.744 373 E HN 0.190 nan 8.360 nan 0.000 0.451 374 F N 0.909 120.845 119.950 -0.024 0.000 2.234 374 F HA -0.111 4.416 4.527 -0.001 0.000 0.299 374 F C 2.766 178.543 175.800 -0.039 0.000 1.087 374 F CA 1.056 59.031 58.000 -0.041 0.000 1.340 374 F CB -0.436 38.527 39.000 -0.062 0.000 1.031 374 F HN 0.008 nan 8.300 nan 0.000 0.500 375 S N -0.354 115.442 115.700 0.159 0.000 2.345 375 S HA -0.182 4.288 4.470 -0.001 0.000 0.220 375 S C 1.913 176.540 174.600 0.045 0.000 1.031 375 S CA 1.372 59.628 58.200 0.094 0.000 0.996 375 S CB -0.254 63.021 63.200 0.124 0.000 0.882 375 S HN 0.323 nan 8.310 nan 0.000 0.445 376 E N 1.206 121.429 120.200 0.039 0.000 2.058 376 E HA -0.096 4.253 4.350 -0.001 0.000 0.194 376 E C 2.015 178.604 176.600 -0.020 0.000 0.997 376 E CA 0.827 57.233 56.400 0.010 0.000 0.801 376 E CB -0.329 29.376 29.700 0.009 0.000 0.746 376 E HN 0.331 nan 8.360 nan 0.000 0.450 377 L N -0.060 121.135 121.223 -0.047 0.000 2.081 377 L HA -0.250 4.089 4.340 -0.001 0.000 0.212 377 L C 2.210 179.025 176.870 -0.092 0.000 1.080 377 L CA 1.262 56.038 54.840 -0.106 0.000 0.754 377 L CB -0.264 41.659 42.059 -0.228 0.000 0.893 377 L HN 0.194 nan 8.230 nan 0.000 0.433 378 A N -1.206 121.577 122.820 -0.063 0.000 2.072 378 A HA -0.179 4.141 4.320 -0.001 0.000 0.216 378 A C 1.911 179.479 177.584 -0.026 0.000 1.156 378 A CA 1.294 53.303 52.037 -0.048 0.000 0.701 378 A CB -0.309 18.672 19.000 -0.032 0.000 0.816 378 A HN 0.419 nan 8.150 nan 0.000 0.458 379 D N 0.746 121.137 120.400 -0.014 0.000 2.224 379 D HA -0.160 4.480 4.640 -0.001 0.000 0.205 379 D C 1.898 178.190 176.300 -0.012 0.000 0.965 379 D CA 1.509 55.505 54.000 -0.006 0.000 0.852 379 D CB -0.097 40.704 40.800 0.002 0.000 0.947 379 D HN 0.619 nan 8.370 nan 0.000 0.494 380 K N -0.415 119.973 120.400 -0.021 0.000 2.228 380 K HA 0.018 4.337 4.320 -0.001 0.000 0.202 380 K C 1.470 178.059 176.600 -0.020 0.000 1.051 380 K CA 1.331 57.606 56.287 -0.020 0.000 0.960 380 K CB -0.012 32.473 32.500 -0.025 0.000 0.743 380 K HN 0.021 nan 8.250 nan 0.000 0.458 381 S N 0.376 116.061 115.700 -0.026 0.000 2.556 381 S HA 0.143 4.613 4.470 -0.001 0.000 0.216 381 S C -0.166 174.425 174.600 -0.014 0.000 0.970 381 S CA -0.141 58.046 58.200 -0.021 0.000 0.912 381 S CB -0.501 62.678 63.200 -0.034 0.000 0.790 381 S HN 0.525 nan 8.310 nan 0.000 0.504 382 N N 1.213 119.905 118.700 -0.013 0.000 2.735 382 N HA -0.158 4.581 4.740 -0.001 0.000 0.248 382 N C -0.086 175.418 175.510 -0.011 0.000 1.083 382 N CA 0.115 53.160 53.050 -0.008 0.000 0.703 382 N CB -1.232 37.254 38.487 -0.002 0.000 1.005 382 N HN 0.656 nan 8.380 nan 0.000 0.550 383 A N 0.800 123.608 122.820 -0.020 0.000 2.388 383 A HA 0.268 4.588 4.320 -0.001 0.000 0.257 383 A C 0.466 178.038 177.584 -0.021 0.000 1.095 383 A CA -0.101 51.920 52.037 -0.027 0.000 0.791 383 A CB 0.517 19.491 19.000 -0.045 0.000 1.029 383 A HN 0.221 nan 8.150 nan 0.000 0.489 384 K N 1.714 122.102 120.400 -0.021 0.000 2.349 384 K HA 0.339 4.658 4.320 -0.001 0.000 0.289 384 K C -0.926 175.656 176.600 -0.029 0.000 1.064 384 K CA -0.176 56.101 56.287 -0.016 0.000 0.947 384 K CB 0.803 33.295 32.500 -0.013 0.000 1.007 384 K HN 0.379 nan 8.250 nan 0.000 0.478 385 V N 4.118 124.022 119.914 -0.015 0.000 2.394 385 V HA 0.247 4.366 4.120 -0.001 0.000 0.282 385 V C -0.081 176.000 176.094 -0.022 0.000 1.031 385 V CA -0.828 61.446 62.300 -0.043 0.000 0.881 385 V CB 1.465 33.284 31.823 -0.006 0.000 0.982 385 V HN 0.430 nan 8.190 nan 0.000 0.451 386 V N 5.227 125.074 119.914 -0.112 0.000 2.531 386 V HA 0.497 4.617 4.120 -0.001 0.000 0.301 386 V C -0.745 175.255 176.094 -0.157 0.000 1.034 386 V CA -0.598 61.672 62.300 -0.050 0.000 0.865 386 V CB 1.793 33.581 31.823 -0.059 0.000 0.995 386 V HN 0.660 nan 8.190 nan 0.000 0.424 387 F N 3.397 123.317 119.950 -0.050 0.000 2.405 387 F HA 0.611 5.137 4.527 -0.001 0.000 0.355 387 F C 0.211 175.979 175.800 -0.052 0.000 1.121 387 F CA -0.492 57.476 58.000 -0.052 0.000 1.112 387 F CB 1.711 40.684 39.000 -0.045 0.000 1.126 387 F HN 0.197 nan 8.300 nan 0.000 0.481 388 V N 3.104 123.050 119.914 0.054 0.000 2.581 388 V HA 0.582 4.702 4.120 -0.001 0.000 0.303 388 V C -0.296 175.824 176.094 0.043 0.000 1.041 388 V CA -0.692 61.620 62.300 0.021 0.000 0.907 388 V CB 1.818 33.610 31.823 -0.052 0.000 0.994 388 V HN 0.840 nan 8.190 nan 0.000 0.442 396 S N 0.315 116.075 115.700 0.099 0.000 2.556 396 S HA 0.173 4.643 4.470 -0.001 0.000 0.216 396 S C 1.694 176.370 174.600 0.127 0.000 0.970 396 S CA 1.038 59.293 58.200 0.091 0.000 0.912 396 S CB 0.874 64.113 63.200 0.064 0.000 0.790 396 S HN 0.351 nan 8.310 nan 0.000 0.504 397 Q N 0.223 120.138 119.800 0.192 0.000 2.378 397 Q HA 0.233 4.573 4.340 -0.001 0.000 0.205 397 Q C 0.702 176.978 176.000 0.460 0.000 0.954 397 Q CA 0.170 56.136 55.803 0.271 0.000 0.901 397 Q CB -0.050 28.888 28.738 0.334 0.000 0.981 397 Q HN 0.580 nan 8.270 nan 0.000 0.483 401 A N 0.079 122.818 122.820 -0.135 0.000 2.067 401 A HA 0.192 4.512 4.320 -0.001 0.000 0.219 401 A C 0.900 177.978 177.584 -0.843 0.000 1.158 401 A CA 1.335 53.026 52.037 -0.577 0.000 0.661 401 A CB -0.484 17.993 19.000 -0.872 0.000 0.801 401 A HN 0.284 nan 8.150 nan 0.000 0.452 402 F N -3.130 116.863 119.950 0.072 0.000 2.880 402 F HA 0.422 4.948 4.527 -0.001 0.000 0.346 402 F C 1.508 177.360 175.800 0.087 0.000 1.054 402 F CA 0.208 58.269 58.000 0.101 0.000 1.151 402 F CB 0.406 39.473 39.000 0.112 0.000 1.066 402 F HN 0.267 nan 8.300 nan 0.000 0.566 403 G N 0.197 109.113 108.800 0.193 0.000 2.134 403 G HA2 0.116 4.076 3.960 -0.001 0.000 0.209 403 G HA3 0.116 4.076 3.960 -0.001 0.000 0.209 403 G C 1.175 176.113 174.900 0.063 0.000 0.993 403 G CA 0.115 45.280 45.100 0.107 0.000 0.669 403 G HN 1.223 nan 8.290 nan 0.000 0.519 404 G N -1.123 107.719 108.800 0.070 0.000 2.184 404 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.264 404 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.264 404 G C 0.267 175.114 174.900 -0.089 0.000 0.975 404 G CA 0.692 45.785 45.100 -0.011 0.000 0.642 404 G HN 1.455 nan 8.290 nan 0.000 0.536 405 I N 0.590 121.122 120.570 -0.062 0.000 2.466 405 I HA 0.709 4.879 4.170 -0.001 0.000 0.289 405 I C 0.155 176.219 176.117 -0.089 0.000 1.026 405 I CA -0.350 60.890 61.300 -0.099 0.000 1.078 405 I CB 1.938 39.889 38.000 -0.081 0.000 1.249 405 I HN 0.425 nan 8.210 nan 0.000 0.429 406 A N 4.742 127.425 122.820 -0.227 0.000 2.610 406 A HA 0.979 5.298 4.320 -0.001 0.000 0.291 406 A C -1.746 175.637 177.584 -0.333 0.000 1.086 406 A CA -0.525 51.270 52.037 -0.404 0.000 0.677 406 A CB 1.996 20.276 19.000 -1.200 0.000 1.278 406 A HN 0.889 nan 8.150 nan 0.000 0.414 407 A N 0.340 123.078 122.820 -0.136 0.000 2.547 407 A HA 0.721 5.041 4.320 -0.001 0.000 0.297 407 A C -1.297 176.426 177.584 0.232 0.000 1.056 407 A CA -0.352 51.689 52.037 0.006 0.000 0.688 407 A CB 0.833 19.834 19.000 0.002 0.000 1.282 407 A HN 0.906 nan 8.150 nan 0.000 0.400 408 I N 3.291 123.950 120.570 0.147 0.000 2.307 408 I HA 0.247 4.417 4.170 -0.001 0.000 0.289 408 I C 0.134 176.264 176.117 0.021 0.000 1.021 408 I CA -0.246 61.129 61.300 0.125 0.000 1.224 408 I CB 0.861 38.916 38.000 0.092 0.000 1.376 408 I HN 0.559 nan 8.210 nan 0.000 0.470 409 L N 5.748 126.965 121.223 -0.011 0.000 2.456 409 L HA 0.233 4.572 4.340 -0.001 0.000 0.246 409 L C 1.424 178.235 176.870 -0.098 0.000 1.238 409 L CA -0.151 54.626 54.840 -0.105 0.000 0.826 409 L CB 0.185 42.151 42.059 -0.154 0.000 1.150 409 L HN 0.624 nan 8.230 nan 0.000 0.514 410 R N -0.930 119.458 120.500 -0.187 0.000 2.237 410 R HA 0.135 4.475 4.340 -0.001 0.000 0.195 410 R C -0.995 175.371 176.300 0.110 0.000 0.956 410 R CA 0.269 56.351 56.100 -0.030 0.000 1.029 410 R CB 0.445 30.767 30.300 0.037 0.000 0.972 410 R HN 0.603 nan 8.270 nan 0.000 0.493 411 Y N -3.802 116.500 120.300 0.002 0.000 2.713 411 Y HA 0.284 4.833 4.550 -0.001 0.000 0.335 411 Y C -1.371 174.531 175.900 0.003 0.000 1.222 411 Y CA -1.714 56.387 58.100 0.002 0.000 1.061 411 Y CB 0.553 39.013 38.460 -0.001 0.000 1.314 411 Y HN -0.256 nan 8.280 nan 0.000 0.453 412 N N 0.115 118.920 118.700 0.173 0.000 2.497 412 N HA 0.286 5.025 4.740 -0.001 0.000 0.271 412 N C 0.418 176.013 175.510 0.141 0.000 1.142 412 N CA 0.532 53.637 53.050 0.092 0.000 0.965 412 N CB 0.906 39.440 38.487 0.078 0.000 1.077 412 N HN 0.871 nan 8.380 nan 0.000 0.462 413 T N -0.241 114.342 114.554 0.048 0.000 2.971 413 T HA 0.268 4.617 4.350 -0.001 0.000 0.252 413 T C 1.323 176.049 174.700 0.044 0.000 1.022 413 T CA 0.315 62.455 62.100 0.066 0.000 0.980 413 T CB 0.344 69.201 68.868 -0.019 0.000 1.044 413 T HN 0.654 nan 8.240 nan 0.000 0.501 414 G N 1.156 109.971 108.800 0.025 0.000 2.162 414 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.260 414 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.260 414 G C 0.104 175.004 174.900 -0.000 0.000 0.976 414 G CA 0.210 45.320 45.100 0.016 0.000 0.655 414 G HN 0.750 nan 8.290 nan 0.000 0.533 415 V N 0.000 119.906 119.914 -0.013 0.000 2.409 415 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 415 V CA 0.000 62.283 62.300 -0.028 0.000 1.235 415 V CB 0.000 31.804 31.823 -0.032 0.000 1.184 415 V HN 0.000 nan 8.190 nan 0.000 0.556