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 3hly_1_A DATA FIRST_RESID 262 DATA SEQUENCE SVLIGYLSDY GYSDRLSQAI GRGLVKTGVA VEXVDLRAVD PQELIEAVSS DATA SEQUENCE ARGIVLGTPP SQPSEAVATA LSTIFAAAHN KQAIGLFDSY GGDDEPIDAL DATA SEQUENCE LAQFRNLGLH TAFPPIRVKD QPTEAIYQQC EESGTDLGQW LTRAD 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 262 S HA 0.000 nan 4.470 nan 0.000 0.327 262 S C 0.000 174.623 174.600 0.039 0.000 1.055 262 S CA 0.000 58.225 58.200 0.042 0.000 1.107 262 S CB 0.000 63.223 63.200 0.039 0.000 0.593 263 V N 1.437 121.376 119.914 0.042 0.000 2.495 263 V HA 0.690 4.810 4.120 -0.001 0.000 0.298 263 V C -0.820 175.301 176.094 0.046 0.000 1.031 263 V CA -0.641 61.683 62.300 0.040 0.000 0.871 263 V CB 1.314 33.170 31.823 0.056 0.000 0.988 263 V HN 0.898 nan 8.190 nan 0.000 0.432 264 L N 6.690 127.934 121.223 0.035 0.000 2.272 264 L HA 0.627 4.967 4.340 -0.001 0.000 0.289 264 L C -0.550 176.366 176.870 0.077 0.000 1.032 264 L CA 0.320 55.190 54.840 0.049 0.000 0.810 264 L CB 0.852 42.928 42.059 0.027 0.000 1.205 264 L HN 0.542 nan 8.230 nan 0.000 0.422 265 I N 5.387 126.035 120.570 0.130 0.000 2.330 265 I HA 0.502 4.671 4.170 -0.001 0.000 0.289 265 I C 0.506 176.794 176.117 0.286 0.000 1.001 265 I CA -0.442 60.986 61.300 0.213 0.000 1.193 265 I CB 1.445 39.580 38.000 0.225 0.000 1.345 265 I HN 0.786 nan 8.210 nan 0.000 0.461 266 G N 5.890 114.847 108.800 0.261 0.000 2.415 266 G HA2 0.707 4.666 3.960 -0.001 0.000 0.327 266 G HA3 0.707 4.666 3.960 -0.001 0.000 0.327 266 G C -1.375 173.727 174.900 0.336 0.000 1.182 266 G CA -0.254 44.965 45.100 0.200 0.000 0.924 266 G HN 0.601 nan 8.290 nan 0.000 0.470 267 Y N -0.398 119.959 120.300 0.096 0.000 2.788 267 Y HA 0.715 5.264 4.550 -0.001 0.000 0.335 267 Y C -1.812 174.151 175.900 0.105 0.000 1.287 267 Y CA -1.894 56.281 58.100 0.125 0.000 1.068 267 Y CB 0.782 39.401 38.460 0.265 0.000 1.340 267 Y HN 0.423 nan 8.280 nan 0.000 0.449 268 L N 1.857 123.213 121.223 0.222 0.000 2.282 268 L HA 0.557 4.897 4.340 -0.001 0.000 0.288 268 L C 0.136 177.134 176.870 0.213 0.000 1.033 268 L CA -0.229 54.670 54.840 0.099 0.000 0.807 268 L CB 1.743 43.867 42.059 0.108 0.000 1.209 268 L HN 0.697 nan 8.230 nan 0.000 0.423 269 S N 2.593 118.327 115.700 0.057 0.000 2.546 269 S HA 0.048 4.517 4.470 -0.001 0.000 0.290 269 S C 0.037 174.739 174.600 0.170 0.000 1.290 269 S CA -0.072 58.211 58.200 0.139 0.000 1.069 269 S CB -0.078 63.149 63.200 0.045 0.000 0.846 269 S HN 0.744 nan 8.310 nan 0.000 0.495 270 D N 0.835 121.349 120.400 0.190 0.000 2.837 270 D HA -0.234 4.406 4.640 -0.001 0.000 0.230 270 D C -0.610 175.800 176.300 0.183 0.000 1.152 270 D CA 0.989 55.070 54.000 0.135 0.000 0.736 270 D CB -1.564 39.285 40.800 0.082 0.000 1.084 270 D HN 0.730 nan 8.370 nan 0.000 0.429 271 Y N 0.224 120.575 120.300 0.084 0.000 2.369 271 Y HA 0.420 4.970 4.550 -0.000 0.000 0.337 271 Y C 1.482 177.435 175.900 0.088 0.000 0.961 271 Y CA 0.316 58.458 58.100 0.070 0.000 1.186 271 Y CB 0.724 39.237 38.460 0.088 0.000 1.139 271 Y HN 0.210 nan 8.280 nan 0.000 0.494 272 G N 4.508 113.116 108.800 -0.319 0.000 2.622 272 G HA2 -0.407 3.553 3.960 -0.001 0.000 0.307 272 G HA3 -0.407 3.553 3.960 -0.001 0.000 0.307 272 G C -0.189 174.601 174.900 -0.184 0.000 1.226 272 G CA 0.954 45.883 45.100 -0.285 0.000 0.997 272 G HN 0.742 nan 8.290 nan 0.000 0.551 273 Y N 1.512 121.857 120.300 0.075 0.000 2.720 273 Y HA 0.438 4.988 4.550 -0.001 0.000 0.277 273 Y C 2.522 178.518 175.900 0.160 0.000 1.144 273 Y CA 0.613 58.795 58.100 0.138 0.000 1.221 273 Y CB 0.765 39.327 38.460 0.170 0.000 1.163 273 Y HN 0.353 nan 8.280 nan 0.000 0.537 274 S N 0.158 116.035 115.700 0.296 0.000 2.359 274 S HA -0.231 4.239 4.470 -0.001 0.000 0.223 274 S C 1.623 176.270 174.600 0.077 0.000 1.039 274 S CA 1.869 60.289 58.200 0.367 0.000 1.042 274 S CB -0.165 63.330 63.200 0.491 0.000 0.915 274 S HN 0.575 nan 8.310 nan 0.000 0.439 275 D N 0.578 121.025 120.400 0.079 0.000 2.106 275 D HA -0.148 4.491 4.640 -0.001 0.000 0.191 275 D C 2.185 178.402 176.300 -0.139 0.000 0.997 275 D CA 1.182 55.142 54.000 -0.066 0.000 0.834 275 D CB -0.234 40.606 40.800 0.066 0.000 0.956 275 D HN 0.278 nan 8.370 nan 0.000 0.448 276 R N 0.066 120.556 120.500 -0.016 0.000 2.073 276 R HA -0.011 4.328 4.340 -0.001 0.000 0.229 276 R C 2.609 178.892 176.300 -0.027 0.000 1.120 276 R CA 0.535 56.615 56.100 -0.034 0.000 0.967 276 R CB -0.096 30.267 30.300 0.104 0.000 0.862 276 R HN 0.136 nan 8.270 nan 0.000 0.436 277 L N -0.083 121.150 121.223 0.017 0.000 2.072 277 L HA -0.120 4.220 4.340 -0.001 0.000 0.205 277 L C 2.555 179.105 176.870 -0.533 0.000 1.079 277 L CA 1.427 56.148 54.840 -0.198 0.000 0.752 277 L CB -0.499 41.348 42.059 -0.354 0.000 0.906 277 L HN 0.280 nan 8.230 nan 0.000 0.436 278 S N -0.666 114.672 115.700 -0.602 0.000 2.382 278 S HA -0.252 4.218 4.470 -0.001 0.000 0.228 278 S C 1.935 176.328 174.600 -0.345 0.000 1.027 278 S CA 1.102 58.971 58.200 -0.551 0.000 0.991 278 S CB -0.391 62.422 63.200 -0.646 0.000 0.823 278 S HN 0.457 nan 8.310 nan 0.000 0.469 279 Q N 0.948 120.574 119.800 -0.291 0.000 2.119 279 Q HA 0.110 4.450 4.340 -0.001 0.000 0.201 279 Q C 2.619 178.521 176.000 -0.164 0.000 0.972 279 Q CA 1.288 56.978 55.803 -0.188 0.000 0.847 279 Q CB -0.507 28.134 28.738 -0.162 0.000 0.903 279 Q HN 0.778 nan 8.270 nan 0.000 0.433 280 A N 0.772 123.483 122.820 -0.181 0.000 1.902 280 A HA -0.178 4.141 4.320 -0.001 0.000 0.217 280 A C 1.993 179.488 177.584 -0.148 0.000 1.181 280 A CA 1.172 53.123 52.037 -0.142 0.000 0.623 280 A CB -0.590 18.369 19.000 -0.067 0.000 0.818 280 A HN 0.311 nan 8.150 nan 0.000 0.443 281 I N -0.337 120.113 120.570 -0.200 0.000 2.252 281 I HA -0.174 3.995 4.170 -0.001 0.000 0.245 281 I C 2.691 178.748 176.117 -0.100 0.000 1.102 281 I CA 1.065 62.254 61.300 -0.184 0.000 1.385 281 I CB -0.575 37.303 38.000 -0.204 0.000 1.064 281 I HN 0.391 nan 8.210 nan 0.000 0.414 282 G N 0.392 109.138 108.800 -0.089 0.000 2.418 282 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.217 282 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.217 282 G C 1.827 176.702 174.900 -0.041 0.000 1.158 282 G CA 0.483 45.558 45.100 -0.041 0.000 0.771 282 G HN 0.250 nan 8.290 nan 0.000 0.545 283 R N -0.097 120.365 120.500 -0.064 0.000 2.081 283 R HA -0.055 4.285 4.340 -0.001 0.000 0.235 283 R C 2.908 179.179 176.300 -0.049 0.000 1.131 283 R CA 1.269 57.336 56.100 -0.055 0.000 0.960 283 R CB -0.569 29.689 30.300 -0.070 0.000 0.856 283 R HN 0.366 nan 8.270 nan 0.000 0.436 284 G N 0.592 109.356 108.800 -0.061 0.000 2.418 284 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.217 284 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.217 284 G C 1.403 176.284 174.900 -0.032 0.000 1.158 284 G CA 0.436 45.502 45.100 -0.056 0.000 0.771 284 G HN 0.177 nan 8.290 nan 0.000 0.545 285 L N 0.717 121.930 121.223 -0.018 0.000 2.046 285 L HA -0.095 4.245 4.340 -0.001 0.000 0.208 285 L C 3.132 180.008 176.870 0.009 0.000 1.077 285 L CA 1.288 56.135 54.840 0.011 0.000 0.747 285 L CB -0.358 41.720 42.059 0.032 0.000 0.896 285 L HN 0.285 nan 8.230 nan 0.000 0.432 286 V N -3.463 116.450 119.914 -0.000 0.000 2.548 286 V HA -0.185 3.934 4.120 -0.001 0.000 0.249 286 V C 2.241 178.332 176.094 -0.005 0.000 1.055 286 V CA 1.210 63.511 62.300 0.001 0.000 1.065 286 V CB -0.749 31.073 31.823 -0.001 0.000 0.681 286 V HN 0.363 nan 8.190 nan 0.000 0.462 287 K N 1.467 121.859 120.400 -0.013 0.000 2.152 287 K HA -0.139 4.181 4.320 -0.001 0.000 0.206 287 K C 2.209 178.800 176.600 -0.015 0.000 1.048 287 K CA 1.965 58.241 56.287 -0.017 0.000 0.933 287 K CB -0.508 31.976 32.500 -0.025 0.000 0.721 287 K HN 0.785 nan 8.250 nan 0.000 0.447 288 T N -2.994 111.554 114.554 -0.011 0.000 3.148 288 T HA 0.129 4.479 4.350 -0.001 0.000 0.253 288 T C 1.289 175.988 174.700 -0.001 0.000 1.134 288 T CA 0.630 62.724 62.100 -0.010 0.000 1.051 288 T CB 0.314 69.178 68.868 -0.006 0.000 0.959 288 T HN 0.358 nan 8.240 nan 0.000 0.525 289 G N 0.383 109.184 108.800 0.003 0.000 2.157 289 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.239 289 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.239 289 G C -0.010 174.900 174.900 0.016 0.000 0.982 289 G CA -0.122 44.983 45.100 0.007 0.000 0.650 289 G HN 0.675 nan 8.290 nan 0.000 0.527 290 V N 1.092 121.020 119.914 0.022 0.000 2.649 290 V HA 0.664 4.784 4.120 -0.001 0.000 0.292 290 V C 1.032 177.143 176.094 0.029 0.000 1.055 290 V CA 0.020 62.339 62.300 0.031 0.000 1.023 290 V CB 1.614 33.463 31.823 0.043 0.000 0.992 290 V HN 1.130 nan 8.190 nan 0.000 0.480 291 A N 4.949 127.788 122.820 0.031 0.000 2.302 291 A HA 0.595 4.914 4.320 -0.001 0.000 0.295 291 A C -0.391 177.215 177.584 0.037 0.000 1.235 291 A CA -0.290 51.765 52.037 0.030 0.000 0.876 291 A CB 0.228 19.245 19.000 0.029 0.000 1.133 291 A HN 0.646 nan 8.150 nan 0.000 0.533 292 V N 3.439 123.375 119.914 0.037 0.000 2.394 292 V HA 0.365 4.484 4.120 -0.001 0.000 0.282 292 V C 0.392 176.517 176.094 0.052 0.000 1.031 292 V CA -0.338 61.991 62.300 0.047 0.000 0.881 292 V CB 1.115 32.965 31.823 0.046 0.000 0.982 292 V HN 1.070 nan 8.190 nan 0.000 0.451 296 D N 3.293 123.531 120.400 -0.269 0.000 2.373 296 D HA 0.457 5.097 4.640 -0.001 0.000 0.227 296 D C 0.991 177.165 176.300 -0.211 0.000 1.091 296 D CA -0.283 53.495 54.000 -0.369 0.000 0.840 296 D CB 1.536 42.186 40.800 -0.250 0.000 1.060 296 D HN 0.456 nan 8.370 nan 0.000 0.502 297 L N 3.319 124.422 121.223 -0.200 0.000 2.191 297 L HA -0.093 4.247 4.340 -0.001 0.000 0.212 297 L C 2.278 179.091 176.870 -0.095 0.000 1.103 297 L CA 0.750 55.520 54.840 -0.118 0.000 0.769 297 L CB -0.213 41.789 42.059 -0.095 0.000 0.908 297 L HN 0.333 nan 8.230 nan 0.000 0.438 298 R N 0.037 120.477 120.500 -0.101 0.000 2.189 298 R HA -0.054 4.286 4.340 -0.001 0.000 0.223 298 R C 1.645 177.908 176.300 -0.062 0.000 1.092 298 R CA 1.177 57.232 56.100 -0.076 0.000 0.989 298 R CB -0.110 30.150 30.300 -0.067 0.000 0.876 298 R HN 0.383 nan 8.270 nan 0.000 0.457 299 A N -0.239 122.540 122.820 -0.068 0.000 2.664 299 A HA 0.146 4.465 4.320 -0.001 0.000 0.222 299 A C 0.246 177.802 177.584 -0.046 0.000 1.320 299 A CA -0.418 51.589 52.037 -0.050 0.000 1.029 299 A CB 0.648 19.622 19.000 -0.043 0.000 1.318 299 A HN 0.059 nan 8.150 nan 0.000 0.589 300 V N 1.623 121.504 119.914 -0.056 0.000 2.963 300 V HA 0.405 4.525 4.120 -0.001 0.000 0.306 300 V C 0.252 176.328 176.094 -0.030 0.000 1.077 300 V CA 0.773 63.047 62.300 -0.043 0.000 1.124 300 V CB 0.870 32.663 31.823 -0.050 0.000 0.987 300 V HN 0.608 nan 8.190 nan 0.000 0.487 301 D N 5.874 126.262 120.400 -0.021 0.000 2.343 301 D HA 0.365 5.005 4.640 -0.001 0.000 0.255 301 D C -1.752 174.541 176.300 -0.011 0.000 1.187 301 D CA -0.917 53.074 54.000 -0.014 0.000 0.875 301 D CB 0.842 41.637 40.800 -0.009 0.000 1.136 301 D HN 0.657 nan 8.370 nan 0.000 0.469 302 P HA -0.168 nan 4.420 nan 0.000 0.216 302 P C 2.289 179.589 177.300 0.000 0.000 1.153 302 P CA 2.573 65.669 63.100 -0.006 0.000 0.858 302 P CB 0.232 31.929 31.700 -0.005 0.000 0.789 303 Q N 0.724 120.525 119.800 0.001 0.000 2.084 303 Q HA -0.252 4.088 4.340 -0.001 0.000 0.202 303 Q C 1.996 178.001 176.000 0.008 0.000 0.978 303 Q CA 2.134 57.940 55.803 0.005 0.000 0.844 303 Q CB -1.699 27.042 28.738 0.004 0.000 0.898 303 Q HN 0.617 nan 8.270 nan 0.000 0.426 304 E N -0.385 119.818 120.200 0.005 0.000 2.112 304 E HA -0.056 4.293 4.350 -0.001 0.000 0.190 304 E C 2.123 178.729 176.600 0.009 0.000 0.979 304 E CA 0.935 57.340 56.400 0.008 0.000 0.814 304 E CB -0.348 29.355 29.700 0.005 0.000 0.762 304 E HN 0.393 nan 8.360 nan 0.000 0.460 305 L N 1.862 123.087 121.223 0.004 0.000 2.013 305 L HA -0.201 4.139 4.340 -0.001 0.000 0.212 305 L C 2.290 179.168 176.870 0.013 0.000 1.073 305 L CA 1.699 56.541 54.840 0.003 0.000 0.753 305 L CB -0.393 41.661 42.059 -0.008 0.000 0.890 305 L HN 0.199 nan 8.230 nan 0.000 0.432 306 I N -0.582 119.998 120.570 0.016 0.000 2.118 306 I HA -0.351 3.818 4.170 -0.001 0.000 0.241 306 I C 2.455 178.593 176.117 0.035 0.000 1.070 306 I CA 1.933 63.249 61.300 0.027 0.000 1.327 306 I CB -0.502 37.513 38.000 0.025 0.000 1.034 306 I HN 0.384 nan 8.210 nan 0.000 0.405 307 E N 0.777 120.994 120.200 0.029 0.000 2.106 307 E HA -0.189 4.161 4.350 -0.001 0.000 0.192 307 E C 2.348 178.970 176.600 0.037 0.000 0.984 307 E CA 1.172 57.592 56.400 0.033 0.000 0.806 307 E CB -0.190 29.525 29.700 0.025 0.000 0.750 307 E HN 0.525 nan 8.360 nan 0.000 0.458 308 A N 0.976 123.815 122.820 0.030 0.000 1.908 308 A HA -0.169 4.151 4.320 -0.001 0.000 0.218 308 A C 2.493 180.098 177.584 0.036 0.000 1.181 308 A CA 1.373 53.428 52.037 0.030 0.000 0.627 308 A CB -0.644 18.370 19.000 0.023 0.000 0.818 308 A HN 0.118 nan 8.150 nan 0.000 0.445 309 V N -0.919 119.017 119.914 0.037 0.000 2.323 309 V HA -0.168 3.951 4.120 -0.001 0.000 0.244 309 V C 2.713 178.851 176.094 0.074 0.000 1.041 309 V CA 2.161 64.484 62.300 0.039 0.000 1.025 309 V CB -0.870 30.976 31.823 0.037 0.000 0.656 309 V HN 0.601 nan 8.190 nan 0.000 0.451 310 S N 0.681 116.444 115.700 0.106 0.000 2.400 310 S HA -0.174 4.295 4.470 -0.001 0.000 0.232 310 S C 2.078 176.790 174.600 0.186 0.000 1.025 310 S CA 1.901 60.208 58.200 0.179 0.000 0.993 310 S CB -0.295 62.977 63.200 0.119 0.000 0.808 310 S HN 0.817 nan 8.310 nan 0.000 0.478 311 S N 0.405 116.171 115.700 0.109 0.000 2.548 311 S HA 0.508 4.978 4.470 -0.001 0.000 0.215 311 S C 0.645 175.295 174.600 0.083 0.000 0.976 311 S CA 0.198 58.453 58.200 0.093 0.000 0.908 311 S CB -0.175 63.060 63.200 0.060 0.000 0.781 311 S HN 0.565 nan 8.310 nan 0.000 0.519 312 A N 1.873 124.734 122.820 0.068 0.000 2.477 312 A HA 0.448 4.768 4.320 -0.001 0.000 0.246 312 A C 1.217 178.818 177.584 0.030 0.000 1.078 312 A CA -0.389 51.669 52.037 0.036 0.000 0.770 312 A CB 0.109 19.113 19.000 0.007 0.000 1.011 312 A HN 0.500 nan 8.150 nan 0.000 0.494 313 R N 1.649 122.167 120.500 0.029 0.000 2.161 313 R HA 0.155 4.494 4.340 -0.001 0.000 0.213 313 R C 0.804 177.092 176.300 -0.019 0.000 1.055 313 R CA 1.104 57.222 56.100 0.031 0.000 0.996 313 R CB 0.196 30.527 30.300 0.052 0.000 0.901 313 R HN 0.857 nan 8.270 nan 0.000 0.456 314 G N -0.232 108.547 108.800 -0.036 0.000 2.659 314 G HA2 0.559 4.518 3.960 -0.001 0.000 0.296 314 G HA3 0.559 4.518 3.960 -0.001 0.000 0.296 314 G C -1.432 173.410 174.900 -0.096 0.000 1.369 314 G CA -0.701 44.344 45.100 -0.092 0.000 0.937 314 G HN 0.057 nan 8.290 nan 0.000 0.485 315 I N 0.892 121.357 120.570 -0.176 0.000 2.466 315 I HA 0.433 4.603 4.170 -0.001 0.000 0.289 315 I C -0.643 175.359 176.117 -0.192 0.000 1.026 315 I CA -1.082 60.115 61.300 -0.172 0.000 1.078 315 I CB 2.381 40.229 38.000 -0.253 0.000 1.249 315 I HN 0.098 nan 8.210 nan 0.000 0.429 316 V N 6.875 126.760 119.914 -0.049 0.000 2.448 316 V HA 0.485 4.604 4.120 -0.001 0.000 0.295 316 V C -0.646 175.504 176.094 0.094 0.000 1.025 316 V CA -0.599 61.736 62.300 0.059 0.000 0.859 316 V CB 2.120 34.091 31.823 0.246 0.000 0.988 316 V HN 0.410 nan 8.190 nan 0.000 0.431 317 L N 4.284 125.515 121.223 0.013 0.000 2.386 317 L HA 0.914 5.253 4.340 -0.001 0.000 0.271 317 L C 0.393 177.002 176.870 -0.435 0.000 0.993 317 L CA 0.151 54.946 54.840 -0.075 0.000 0.819 317 L CB 1.941 43.947 42.059 -0.089 0.000 1.294 317 L HN 0.696 nan 8.230 nan 0.000 0.414 318 G N 1.283 109.685 108.800 -0.664 0.000 2.420 318 G HA2 0.462 4.422 3.960 -0.001 0.000 0.284 318 G HA3 0.462 4.422 3.960 -0.001 0.000 0.284 318 G C -0.403 174.218 174.900 -0.466 0.000 1.177 318 G CA -0.092 44.143 45.100 -1.441 0.000 0.841 318 G HN 0.745 nan 8.290 nan 0.000 0.527 319 T N 0.779 115.145 114.554 -0.312 0.000 2.853 319 T HA 0.397 4.746 4.350 -0.001 0.000 0.298 319 T C -2.382 172.387 174.700 0.115 0.000 0.978 319 T CA -1.069 61.012 62.100 -0.031 0.000 1.152 319 T CB 1.498 70.390 68.868 0.041 0.000 0.914 319 T HN 0.349 nan 8.240 nan 0.000 0.539 320 P HA 0.387 nan 4.420 nan 0.000 0.298 320 P C -2.707 174.638 177.300 0.076 0.000 1.314 320 P CA -2.568 60.583 63.100 0.085 0.000 0.854 320 P CB 1.048 32.754 31.700 0.010 0.000 1.019 321 P HA -0.078 nan 4.420 nan 0.000 0.264 321 P C 1.031 178.331 177.300 -0.000 0.000 1.179 321 P CA 0.511 63.622 63.100 0.018 0.000 0.763 321 P CB 0.415 32.016 31.700 -0.166 0.000 0.806 322 S N 1.380 117.100 115.700 0.032 0.000 2.390 322 S HA -0.205 4.265 4.470 -0.001 0.000 0.234 322 S C 0.997 175.597 174.600 0.001 0.000 1.063 322 S CA 1.543 59.756 58.200 0.022 0.000 1.108 322 S CB -0.423 62.793 63.200 0.027 0.000 0.975 322 S HN 0.605 nan 8.310 nan 0.000 0.442 323 Q N 1.551 121.344 119.800 -0.013 0.000 2.636 323 Q HA 0.381 4.720 4.340 -0.001 0.000 0.233 323 Q C -2.466 173.506 176.000 -0.047 0.000 1.143 323 Q CA -1.829 53.961 55.803 -0.022 0.000 0.969 323 Q CB 0.503 29.231 28.738 -0.017 0.000 1.185 323 Q HN 0.416 nan 8.270 nan 0.000 0.546 324 P HA 0.118 nan 4.420 nan 0.000 0.276 324 P C 0.149 177.413 177.300 -0.059 0.000 1.244 324 P CA -0.144 62.911 63.100 -0.074 0.000 0.801 324 P CB 1.072 32.739 31.700 -0.055 0.000 1.006 325 S N -0.525 115.134 115.700 -0.069 0.000 2.652 325 S HA 0.319 4.788 4.470 -0.001 0.000 0.267 325 S C 1.682 176.258 174.600 -0.040 0.000 1.201 325 S CA 0.336 58.505 58.200 -0.052 0.000 0.996 325 S CB -0.390 62.776 63.200 -0.056 0.000 1.054 325 S HN 0.531 nan 8.310 nan 0.000 0.561 326 E N 0.313 120.494 120.200 -0.032 0.000 2.077 326 E HA -0.004 4.346 4.350 -0.001 0.000 0.193 326 E C 2.345 178.929 176.600 -0.027 0.000 0.989 326 E CA 1.906 58.291 56.400 -0.025 0.000 0.800 326 E CB -1.495 28.193 29.700 -0.021 0.000 0.746 326 E HN 0.977 nan 8.360 nan 0.000 0.452 327 A N 0.235 123.035 122.820 -0.033 0.000 1.872 327 A HA 0.108 4.428 4.320 -0.001 0.000 0.214 327 A C 2.711 180.271 177.584 -0.040 0.000 1.187 327 A CA 1.919 53.936 52.037 -0.034 0.000 0.614 327 A CB -0.653 18.325 19.000 -0.037 0.000 0.826 327 A HN 0.968 nan 8.150 nan 0.000 0.442 328 V N -0.525 119.359 119.914 -0.050 0.000 2.667 328 V HA 0.023 4.143 4.120 -0.001 0.000 0.252 328 V C 2.429 178.498 176.094 -0.042 0.000 1.065 328 V CA 2.016 64.282 62.300 -0.057 0.000 1.083 328 V CB -0.504 31.272 31.823 -0.079 0.000 0.692 328 V HN 0.541 nan 8.190 nan 0.000 0.468 329 A N -0.229 122.573 122.820 -0.030 0.000 1.929 329 A HA -0.090 4.229 4.320 -0.001 0.000 0.216 329 A C 2.298 179.881 177.584 -0.002 0.000 1.176 329 A CA 2.110 54.141 52.037 -0.010 0.000 0.628 329 A CB -0.942 18.054 19.000 -0.008 0.000 0.816 329 A HN 0.549 nan 8.150 nan 0.000 0.444 330 T N 0.340 114.888 114.554 -0.011 0.000 2.777 330 T HA 0.039 4.389 4.350 -0.001 0.000 0.266 330 T C 2.232 176.925 174.700 -0.012 0.000 1.040 330 T CA 1.371 63.467 62.100 -0.006 0.000 1.141 330 T CB -0.378 68.484 68.868 -0.011 0.000 0.868 330 T HN 0.554 nan 8.240 nan 0.000 0.444 331 A N 1.296 124.099 122.820 -0.028 0.000 1.877 331 A HA -0.000 4.319 4.320 -0.001 0.000 0.216 331 A C 2.241 179.790 177.584 -0.059 0.000 1.186 331 A CA 1.189 53.202 52.037 -0.041 0.000 0.620 331 A CB -0.928 18.040 19.000 -0.053 0.000 0.822 331 A HN 0.358 nan 8.150 nan 0.000 0.443 332 L N 0.081 121.267 121.223 -0.062 0.000 1.989 332 L HA -0.159 4.180 4.340 -0.001 0.000 0.211 332 L C 2.745 179.563 176.870 -0.088 0.000 1.071 332 L CA 2.481 57.253 54.840 -0.113 0.000 0.749 332 L CB -0.584 41.452 42.059 -0.039 0.000 0.890 332 L HN 0.337 nan 8.230 nan 0.000 0.431 333 S N -1.539 114.187 115.700 0.044 0.000 2.400 333 S HA -0.191 4.279 4.470 -0.001 0.000 0.232 333 S C 1.779 176.425 174.600 0.076 0.000 1.025 333 S CA 1.641 59.914 58.200 0.121 0.000 0.993 333 S CB -0.487 62.761 63.200 0.079 0.000 0.808 333 S HN 0.574 nan 8.310 nan 0.000 0.478 334 T N 2.251 116.815 114.554 0.017 0.000 2.867 334 T HA 0.098 4.448 4.350 -0.001 0.000 0.268 334 T C 1.677 176.381 174.700 0.007 0.000 1.057 334 T CA 0.799 62.908 62.100 0.015 0.000 1.136 334 T CB -0.277 68.591 68.868 0.000 0.000 0.874 334 T HN 0.340 nan 8.240 nan 0.000 0.466 335 I N -0.018 120.516 120.570 -0.060 0.000 2.233 335 I HA -0.068 4.102 4.170 -0.001 0.000 0.243 335 I C 1.992 178.098 176.117 -0.018 0.000 1.093 335 I CA 1.394 62.647 61.300 -0.078 0.000 1.380 335 I CB -0.383 37.503 38.000 -0.190 0.000 1.067 335 I HN 0.199 nan 8.210 nan 0.000 0.413 336 F N 0.980 120.930 119.950 -0.000 0.000 2.126 336 F HA -0.274 4.252 4.527 -0.000 0.000 0.299 336 F C 2.686 178.471 175.800 -0.025 0.000 1.096 336 F CA 1.013 58.963 58.000 -0.083 0.000 1.255 336 F CB -0.415 38.483 39.000 -0.169 0.000 0.997 336 F HN 0.044 nan 8.300 nan 0.000 0.479 337 A N -0.168 122.760 122.820 0.180 0.000 1.933 337 A HA -0.096 4.223 4.320 -0.001 0.000 0.218 337 A C 2.206 179.856 177.584 0.108 0.000 1.175 337 A CA 1.787 53.891 52.037 0.113 0.000 0.628 337 A CB -0.991 18.056 19.000 0.078 0.000 0.814 337 A HN 0.333 nan 8.150 nan 0.000 0.444 338 A N -0.942 121.943 122.820 0.109 0.000 2.147 338 A HA 0.624 4.944 4.320 -0.001 0.000 0.211 338 A C 1.369 179.054 177.584 0.168 0.000 1.160 338 A CA 0.718 52.828 52.037 0.121 0.000 0.781 338 A CB -0.651 18.404 19.000 0.092 0.000 0.842 338 A HN 0.958 nan 8.150 nan 0.000 0.475 339 A N 0.627 123.544 122.820 0.161 0.000 2.445 339 A HA 0.521 4.841 4.320 -0.001 0.000 0.242 339 A C 0.143 177.824 177.584 0.162 0.000 1.075 339 A CA 0.410 52.530 52.037 0.138 0.000 0.777 339 A CB -0.238 18.933 19.000 0.284 0.000 1.013 339 A HN 0.920 nan 8.150 nan 0.000 0.493 340 H N -1.235 117.906 119.070 0.119 0.000 2.943 340 H HA 0.513 5.069 4.556 -0.001 0.000 0.323 340 H C 0.282 175.666 175.328 0.093 0.000 1.296 340 H CA -0.422 55.682 56.048 0.094 0.000 1.155 340 H CB 0.277 30.078 29.762 0.066 0.000 1.882 340 H HN 0.444 nan 8.280 nan 0.000 0.553 341 N N -1.118 117.742 118.700 0.266 0.000 2.585 341 N HA -0.095 4.645 4.740 -0.001 0.000 0.188 341 N C 1.024 176.650 175.510 0.193 0.000 1.102 341 N CA 1.289 54.449 53.050 0.184 0.000 0.920 341 N CB -0.294 38.275 38.487 0.137 0.000 0.963 341 N HN 0.759 nan 8.380 nan 0.000 0.447 342 K N 0.086 120.675 120.400 0.316 0.000 2.372 342 K HA 0.112 4.432 4.320 -0.001 0.000 0.200 342 K C 0.631 177.312 176.600 0.135 0.000 1.022 342 K CA 0.164 56.589 56.287 0.230 0.000 1.125 342 K CB -0.522 32.161 32.500 0.306 0.000 0.855 342 K HN 0.778 nan 8.250 nan 0.000 0.524 343 Q N -1.463 118.333 119.800 -0.007 0.000 2.445 343 Q HA 0.804 5.144 4.340 -0.001 0.000 0.281 343 Q C -0.657 175.250 176.000 -0.155 0.000 1.101 343 Q CA -0.963 54.790 55.803 -0.082 0.000 0.833 343 Q CB 2.005 30.595 28.738 -0.247 0.000 1.416 343 Q HN 0.094 nan 8.270 nan 0.000 0.451 344 A N 0.915 123.549 122.820 -0.310 0.000 2.306 344 A HA 0.670 4.990 4.320 -0.001 0.000 0.330 344 A C -1.076 176.223 177.584 -0.476 0.000 1.146 344 A CA -0.687 50.993 52.037 -0.594 0.000 0.827 344 A CB 0.969 19.572 19.000 -0.661 0.000 1.178 344 A HN 0.643 nan 8.150 nan 0.000 0.490 345 I N 1.097 121.340 120.570 -0.545 0.000 2.418 345 I HA 0.636 4.805 4.170 -0.001 0.000 0.287 345 I C 0.271 175.998 176.117 -0.650 0.000 1.008 345 I CA -0.259 60.668 61.300 -0.621 0.000 1.104 345 I CB 1.611 39.146 38.000 -0.775 0.000 1.264 345 I HN 0.613 nan 8.210 nan 0.000 0.438 346 G N 8.061 116.459 108.800 -0.671 0.000 2.422 346 G HA2 0.618 4.578 3.960 -0.001 0.000 0.317 346 G HA3 0.618 4.578 3.960 -0.001 0.000 0.317 346 G C -1.192 173.504 174.900 -0.340 0.000 1.210 346 G CA -0.521 43.963 45.100 -1.028 0.000 0.930 346 G HN 0.583 nan 8.290 nan 0.000 0.468 347 L N 2.024 123.155 121.223 -0.155 0.000 2.334 347 L HA 0.728 5.068 4.340 -0.001 0.000 0.276 347 L C -0.645 176.417 176.870 0.319 0.000 1.014 347 L CA -1.062 53.809 54.840 0.052 0.000 0.815 347 L CB 1.955 44.020 42.059 0.009 0.000 1.268 347 L HN 0.655 nan 8.230 nan 0.000 0.428 348 F N -0.679 119.366 119.950 0.159 0.000 2.581 348 F HA 0.460 4.987 4.527 -0.000 0.000 0.311 348 F C -0.752 175.120 175.800 0.120 0.000 1.113 348 F CA -1.212 56.875 58.000 0.145 0.000 0.935 348 F CB 1.021 40.104 39.000 0.138 0.000 1.232 348 F HN 0.279 nan 8.300 nan 0.000 0.445 349 D N 2.241 122.799 120.400 0.263 0.000 2.371 349 D HA 0.119 4.759 4.640 -0.001 0.000 0.256 349 D C 1.104 177.581 176.300 0.295 0.000 1.193 349 D CA 0.474 54.580 54.000 0.177 0.000 0.881 349 D CB 1.708 42.597 40.800 0.149 0.000 1.143 349 D HN 0.710 nan 8.370 nan 0.000 0.473 350 S N 3.749 119.571 115.700 0.203 0.000 2.522 350 S HA -0.146 4.324 4.470 -0.001 0.000 0.227 350 S C 1.003 175.747 174.600 0.240 0.000 0.986 350 S CA -0.168 58.195 58.200 0.272 0.000 0.929 350 S CB -0.472 62.821 63.200 0.154 0.000 0.769 350 S HN 0.618 nan 8.310 nan 0.000 0.529 351 Y N 1.367 121.679 120.300 0.020 0.000 3.234 351 Y HA -0.179 4.370 4.550 -0.001 0.000 0.207 351 Y C 0.732 176.565 175.900 -0.113 0.000 1.316 351 Y CA -0.230 57.873 58.100 0.005 0.000 1.309 351 Y CB -1.456 37.049 38.460 0.075 0.000 1.408 351 Y HN 0.373 nan 8.280 nan 0.000 0.544 352 G N 0.239 108.811 108.800 -0.380 0.000 2.928 352 G HA2 0.469 4.428 3.960 -0.001 0.000 0.163 352 G HA3 0.469 4.428 3.960 -0.001 0.000 0.163 352 G C 1.076 175.804 174.900 -0.288 0.000 1.573 352 G CA 0.052 44.674 45.100 -0.796 0.000 1.084 352 G HN 0.765 nan 8.290 nan 0.000 0.569 353 G N -1.230 107.612 108.800 0.070 0.000 2.600 353 G HA2 0.363 4.323 3.960 -0.001 0.000 0.225 353 G HA3 0.363 4.323 3.960 -0.001 0.000 0.225 353 G C 0.320 175.276 174.900 0.094 0.000 1.623 353 G CA 1.125 46.278 45.100 0.088 0.000 0.903 353 G HN 0.885 nan 8.290 nan 0.000 0.574 354 D N 1.312 121.798 120.400 0.144 0.000 2.479 354 D HA 0.520 5.160 4.640 -0.001 0.000 0.247 354 D C -0.656 175.724 176.300 0.133 0.000 1.119 354 D CA -0.303 53.755 54.000 0.098 0.000 0.922 354 D CB 0.162 40.997 40.800 0.058 0.000 1.014 354 D HN 0.496 nan 8.370 nan 0.000 0.510 355 D N -1.320 119.174 120.400 0.157 0.000 2.299 355 D HA 0.378 5.018 4.640 -0.001 0.000 0.243 355 D C 0.023 176.391 176.300 0.113 0.000 0.982 355 D CA -0.658 53.447 54.000 0.175 0.000 0.924 355 D CB 1.210 42.176 40.800 0.277 0.000 1.238 355 D HN 0.222 nan 8.370 nan 0.000 0.484 356 E N 0.574 120.834 120.200 0.100 0.000 2.414 356 E HA 0.107 4.457 4.350 -0.001 0.000 0.263 356 E C -2.025 174.625 176.600 0.082 0.000 1.000 356 E CA -1.259 55.188 56.400 0.079 0.000 0.914 356 E CB 0.446 30.194 29.700 0.080 0.000 0.948 356 E HN 0.359 nan 8.360 nan 0.000 0.444 357 P HA 0.022 nan 4.420 nan 0.000 0.271 357 P C 0.632 177.976 177.300 0.074 0.000 1.216 357 P CA 0.092 63.233 63.100 0.067 0.000 0.776 357 P CB 0.609 32.341 31.700 0.053 0.000 0.881 358 I N 1.610 122.225 120.570 0.075 0.000 2.151 358 I HA -0.353 3.817 4.170 -0.001 0.000 0.243 358 I C 1.160 177.328 176.117 0.084 0.000 1.080 358 I CA 1.965 63.314 61.300 0.082 0.000 1.339 358 I CB -0.403 37.644 38.000 0.079 0.000 1.039 358 I HN 0.433 nan 8.210 nan 0.000 0.409 359 D N 1.070 121.510 120.400 0.066 0.000 2.133 359 D HA -0.227 4.413 4.640 -0.001 0.000 0.195 359 D C 2.190 178.521 176.300 0.052 0.000 0.997 359 D CA 1.556 55.589 54.000 0.055 0.000 0.840 359 D CB -0.242 40.582 40.800 0.040 0.000 0.947 359 D HN 0.433 nan 8.370 nan 0.000 0.452 360 A N 0.634 123.483 122.820 0.048 0.000 1.877 360 A HA -0.141 4.179 4.320 -0.001 0.000 0.216 360 A C 2.040 179.646 177.584 0.036 0.000 1.186 360 A CA 0.927 52.979 52.037 0.026 0.000 0.620 360 A CB -0.576 18.437 19.000 0.022 0.000 0.822 360 A HN 0.130 nan 8.150 nan 0.000 0.443 361 L N -0.946 120.344 121.223 0.111 0.000 2.017 361 L HA -0.146 4.193 4.340 -0.001 0.000 0.208 361 L C 2.564 179.598 176.870 0.275 0.000 1.073 361 L CA 1.706 56.677 54.840 0.219 0.000 0.745 361 L CB -1.585 40.669 42.059 0.325 0.000 0.894 361 L HN 0.480 nan 8.230 nan 0.000 0.432 362 L N 0.449 121.808 121.223 0.227 0.000 2.079 362 L HA -0.162 4.177 4.340 -0.001 0.000 0.210 362 L C 2.604 179.562 176.870 0.147 0.000 1.081 362 L CA 1.999 56.966 54.840 0.211 0.000 0.752 362 L CB -0.736 41.390 42.059 0.112 0.000 0.896 362 L HN 0.184 nan 8.230 nan 0.000 0.433 363 A N -1.258 121.602 122.820 0.066 0.000 1.858 363 A HA -0.277 4.043 4.320 -0.001 0.000 0.216 363 A C 2.256 179.821 177.584 -0.032 0.000 1.190 363 A CA 1.840 53.884 52.037 0.012 0.000 0.617 363 A CB -0.688 18.300 19.000 -0.020 0.000 0.827 363 A HN 0.620 nan 8.150 nan 0.000 0.443 364 Q N -1.592 118.134 119.800 -0.124 0.000 2.077 364 Q HA -0.211 4.129 4.340 -0.001 0.000 0.206 364 Q C 1.858 177.730 176.000 -0.214 0.000 0.989 364 Q CA 1.984 57.596 55.803 -0.319 0.000 0.853 364 Q CB -0.285 28.017 28.738 -0.726 0.000 0.907 364 Q HN 0.714 nan 8.270 nan 0.000 0.418 365 F N 0.063 120.051 119.950 0.064 0.000 2.146 365 F HA -0.118 4.409 4.527 -0.000 0.000 0.298 365 F C 2.410 178.226 175.800 0.027 0.000 1.096 365 F CA 1.086 59.136 58.000 0.083 0.000 1.275 365 F CB -0.206 38.840 39.000 0.076 0.000 1.008 365 F HN -0.032 nan 8.300 nan 0.000 0.480 366 R N 0.052 120.666 120.500 0.190 0.000 2.120 366 R HA -0.144 4.196 4.340 -0.001 0.000 0.234 366 R C 1.826 178.165 176.300 0.066 0.000 1.123 366 R CA 1.128 57.292 56.100 0.107 0.000 0.975 366 R CB -0.505 29.837 30.300 0.070 0.000 0.866 366 R HN 0.260 nan 8.270 nan 0.000 0.446 367 N N 0.797 119.516 118.700 0.031 0.000 2.381 367 N HA -0.079 4.660 4.740 -0.001 0.000 0.182 367 N C 1.514 177.033 175.510 0.015 0.000 1.025 367 N CA 0.834 53.885 53.050 0.001 0.000 0.888 367 N CB 0.076 38.536 38.487 -0.045 0.000 0.965 367 N HN 0.232 nan 8.380 nan 0.000 0.438 368 L N -0.733 120.515 121.223 0.043 0.000 2.599 368 L HA 0.130 4.470 4.340 -0.001 0.000 0.230 368 L C 1.110 178.036 176.870 0.093 0.000 1.141 368 L CA 0.322 55.204 54.840 0.070 0.000 0.877 368 L CB -0.110 42.016 42.059 0.112 0.000 1.009 368 L HN 0.184 nan 8.230 nan 0.000 0.447 369 G N 0.088 108.941 108.800 0.087 0.000 2.134 369 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.209 369 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.209 369 G C -0.175 174.788 174.900 0.105 0.000 0.993 369 G CA -0.459 44.691 45.100 0.085 0.000 0.669 369 G HN 0.115 nan 8.290 nan 0.000 0.519 370 L N 1.152 122.447 121.223 0.120 0.000 2.375 370 L HA 0.690 5.029 4.340 -0.001 0.000 0.271 370 L C 0.965 177.897 176.870 0.104 0.000 1.107 370 L CA -0.874 54.025 54.840 0.098 0.000 0.806 370 L CB 0.908 42.998 42.059 0.052 0.000 1.146 370 L HN 0.514 nan 8.230 nan 0.000 0.447 371 H N -2.190 116.841 119.070 -0.064 0.000 2.559 371 H HA 0.694 5.250 4.556 -0.001 0.000 0.343 371 H C -0.270 174.975 175.328 -0.138 0.000 1.209 371 H CA -0.946 55.050 56.048 -0.087 0.000 1.287 371 H CB 0.707 30.408 29.762 -0.101 0.000 1.650 371 H HN 0.598 nan 8.280 nan 0.000 0.567 372 T N -1.573 112.874 114.554 -0.179 0.000 2.907 372 T HA 0.358 4.708 4.350 -0.001 0.000 0.298 372 T C 1.197 175.632 174.700 -0.442 0.000 1.017 372 T CA -0.361 61.555 62.100 -0.305 0.000 1.118 372 T CB 1.307 70.072 68.868 -0.172 0.000 0.948 372 T HN 0.835 nan 8.240 nan 0.000 0.531 373 A N 2.660 125.134 122.820 -0.576 0.000 2.072 373 A HA 0.491 4.811 4.320 -0.001 0.000 0.216 373 A C 0.526 177.988 177.584 -0.203 0.000 1.156 373 A CA 0.100 51.849 52.037 -0.480 0.000 0.701 373 A CB -0.637 18.036 19.000 -0.546 0.000 0.816 373 A HN 1.034 nan 8.150 nan 0.000 0.458 374 F N -5.360 114.562 119.950 -0.047 0.000 2.842 374 F HA 0.591 5.117 4.527 -0.000 0.000 0.319 374 F C -3.481 172.322 175.800 0.005 0.000 1.159 374 F CA -2.581 55.425 58.000 0.010 0.000 0.902 374 F CB 0.244 39.271 39.000 0.045 0.000 1.311 374 F HN -0.335 nan 8.300 nan 0.000 0.453 375 P HA 0.268 nan 4.420 nan 0.000 0.268 375 P C -2.587 174.894 177.300 0.301 0.000 1.204 375 P CA -0.611 62.617 63.100 0.213 0.000 0.768 375 P CB 0.260 32.049 31.700 0.148 0.000 0.842 376 P HA -0.018 nan 4.420 nan 0.000 0.263 376 P C -0.308 177.118 177.300 0.210 0.000 1.175 376 P CA 0.758 63.977 63.100 0.199 0.000 0.761 376 P CB 0.118 31.883 31.700 0.110 0.000 0.794 377 I N 4.520 125.248 120.570 0.263 0.000 2.269 377 I HA 0.155 4.324 4.170 -0.001 0.000 0.293 377 I C 0.876 177.068 176.117 0.125 0.000 1.106 377 I CA -0.160 61.235 61.300 0.158 0.000 1.248 377 I CB 0.055 38.139 38.000 0.140 0.000 1.444 377 I HN 0.100 nan 8.210 nan 0.000 0.497 378 R N 5.927 126.466 120.500 0.065 0.000 2.220 378 R HA 0.312 4.652 4.340 -0.001 0.000 0.340 378 R C -0.499 175.788 176.300 -0.022 0.000 1.076 378 R CA -0.479 55.645 56.100 0.039 0.000 0.920 378 R CB 0.740 31.059 30.300 0.031 0.000 1.062 378 R HN 0.484 nan 8.270 nan 0.000 0.469 379 V N -0.573 119.321 119.914 -0.033 0.000 2.350 379 V HA 0.625 4.745 4.120 -0.001 0.000 0.276 379 V C 0.399 176.377 176.094 -0.193 0.000 1.028 379 V CA -0.773 61.428 62.300 -0.165 0.000 0.860 379 V CB 1.067 32.760 31.823 -0.218 0.000 0.990 379 V HN 0.759 nan 8.190 nan 0.000 0.453 380 K N 0.970 121.224 120.400 -0.244 0.000 2.896 380 K HA 0.724 5.043 4.320 -0.001 0.000 0.210 380 K C -0.060 176.360 176.600 -0.300 0.000 1.116 380 K CA 0.626 56.814 56.287 -0.165 0.000 1.050 380 K CB -0.194 32.275 32.500 -0.053 0.000 0.812 380 K HN 1.772 nan 8.250 nan 0.000 0.462 381 D N -0.893 119.024 120.400 -0.806 0.000 2.940 381 D HA 0.309 4.949 4.640 -0.001 0.000 0.304 381 D C -0.997 174.690 176.300 -1.022 0.000 1.255 381 D CA -0.310 53.259 54.000 -0.718 0.000 0.734 381 D CB -0.053 40.569 40.800 -0.297 0.000 1.261 381 D HN 0.355 nan 8.370 nan 0.000 0.436 382 Q N 0.228 119.741 119.800 -0.480 0.000 2.247 382 Q HA 0.353 4.692 4.340 -0.001 0.000 0.288 382 Q C -2.103 173.546 176.000 -0.584 0.000 1.079 382 Q CA -0.667 54.874 55.803 -0.437 0.000 0.932 382 Q CB 0.109 28.768 28.738 -0.130 0.000 1.133 382 Q HN 0.284 nan 8.270 nan 0.000 0.377 383 P HA -0.061 nan 4.420 nan 0.000 0.260 383 P C -0.743 176.180 177.300 -0.628 0.000 1.185 383 P CA 0.366 62.970 63.100 -0.826 0.000 0.763 383 P CB 0.601 31.661 31.700 -1.066 0.000 0.776 384 T N -0.370 113.892 114.554 -0.487 0.000 2.880 384 T HA 0.242 4.591 4.350 -0.001 0.000 0.279 384 T C 1.196 175.774 174.700 -0.203 0.000 0.990 384 T CA -0.601 61.348 62.100 -0.251 0.000 0.938 384 T CB 0.839 69.602 68.868 -0.175 0.000 1.206 384 T HN 0.197 nan 8.240 nan 0.000 0.573 385 E N 0.239 120.432 120.200 -0.011 0.000 2.153 385 E HA -0.111 4.239 4.350 -0.001 0.000 0.194 385 E C 2.404 178.999 176.600 -0.008 0.000 0.988 385 E CA 1.419 57.870 56.400 0.084 0.000 0.811 385 E CB -0.905 28.825 29.700 0.050 0.000 0.746 385 E HN 0.766 nan 8.360 nan 0.000 0.466 386 A N 1.749 124.522 122.820 -0.079 0.000 1.865 386 A HA -0.189 4.131 4.320 -0.001 0.000 0.217 386 A C 2.226 179.725 177.584 -0.142 0.000 1.191 386 A CA 1.272 53.252 52.037 -0.095 0.000 0.623 386 A CB -0.526 18.413 19.000 -0.102 0.000 0.826 386 A HN 0.139 nan 8.150 nan 0.000 0.444 387 I N -1.371 119.049 120.570 -0.250 0.000 2.208 387 I HA -0.236 3.934 4.170 -0.001 0.000 0.245 387 I C 2.375 178.312 176.117 -0.301 0.000 1.097 387 I CA 1.529 62.631 61.300 -0.329 0.000 1.363 387 I CB -1.490 36.203 38.000 -0.511 0.000 1.051 387 I HN 0.400 nan 8.210 nan 0.000 0.413 388 Y N 0.806 121.023 120.300 -0.138 0.000 2.293 388 Y HA -0.216 4.333 4.550 -0.001 0.000 0.291 388 Y C 2.744 178.564 175.900 -0.133 0.000 1.137 388 Y CA 1.108 59.123 58.100 -0.140 0.000 1.202 388 Y CB -0.804 37.587 38.460 -0.116 0.000 0.990 388 Y HN 0.225 nan 8.280 nan 0.000 0.537 389 Q N 0.549 120.361 119.800 0.021 0.000 2.119 389 Q HA -0.193 4.147 4.340 -0.001 0.000 0.201 389 Q C 2.256 178.215 176.000 -0.069 0.000 0.972 389 Q CA 1.765 57.554 55.803 -0.024 0.000 0.847 389 Q CB -0.277 28.443 28.738 -0.030 0.000 0.903 389 Q HN 0.580 nan 8.270 nan 0.000 0.433 390 Q N -1.169 118.574 119.800 -0.095 0.000 2.119 390 Q HA -0.144 4.196 4.340 -0.001 0.000 0.201 390 Q C 2.019 177.909 176.000 -0.183 0.000 0.972 390 Q CA 1.625 57.354 55.803 -0.124 0.000 0.847 390 Q CB -0.177 28.488 28.738 -0.122 0.000 0.903 390 Q HN 0.532 nan 8.270 nan 0.000 0.433 391 C N 0.711 119.901 119.300 -0.184 0.000 2.432 391 C HA -0.134 4.326 4.460 -0.001 0.000 0.277 391 C C 2.531 177.377 174.990 -0.240 0.000 1.249 391 C CA 1.218 60.084 59.018 -0.253 0.000 1.725 391 C CB -0.896 26.727 27.740 -0.195 0.000 2.028 391 C HN 0.677 nan 8.230 nan 0.000 0.477 392 E N 0.740 120.852 120.200 -0.147 0.000 2.077 392 E HA -0.256 4.093 4.350 -0.001 0.000 0.193 392 E C 2.013 178.536 176.600 -0.128 0.000 0.989 392 E CA 1.419 57.746 56.400 -0.122 0.000 0.800 392 E CB -0.117 29.536 29.700 -0.079 0.000 0.746 392 E HN 0.559 nan 8.360 nan 0.000 0.452 393 E N 0.132 120.256 120.200 -0.127 0.000 2.106 393 E HA -0.102 4.247 4.350 -0.001 0.000 0.192 393 E C 1.941 178.455 176.600 -0.142 0.000 0.984 393 E CA 1.444 57.779 56.400 -0.108 0.000 0.806 393 E CB -0.116 29.533 29.700 -0.085 0.000 0.750 393 E HN 0.105 nan 8.360 nan 0.000 0.458 394 S N -0.585 114.950 115.700 -0.274 0.000 2.383 394 S HA -0.073 4.396 4.470 -0.001 0.000 0.227 394 S C 1.931 176.324 174.600 -0.345 0.000 1.026 394 S CA 0.978 58.890 58.200 -0.479 0.000 0.981 394 S CB -0.574 61.929 63.200 -1.163 0.000 0.818 394 S HN 0.528 nan 8.310 nan 0.000 0.472 395 G N 1.261 109.899 108.800 -0.271 0.000 2.408 395 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.217 395 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.217 395 G C 1.441 176.334 174.900 -0.011 0.000 1.150 395 G CA 1.373 46.420 45.100 -0.087 0.000 0.776 395 G HN 0.478 nan 8.290 nan 0.000 0.542 396 T N 1.219 115.747 114.554 -0.043 0.000 2.746 396 T HA -0.081 4.268 4.350 -0.001 0.000 0.267 396 T C 1.995 176.694 174.700 -0.003 0.000 1.039 396 T CA 1.576 63.660 62.100 -0.027 0.000 1.142 396 T CB -0.275 68.564 68.868 -0.049 0.000 0.866 396 T HN 0.201 nan 8.240 nan 0.000 0.444 397 D N 0.985 121.401 120.400 0.028 0.000 2.117 397 D HA -0.029 4.610 4.640 -0.001 0.000 0.198 397 D C 1.986 178.443 176.300 0.261 0.000 0.982 397 D CA 0.439 54.494 54.000 0.093 0.000 0.828 397 D CB -0.569 40.341 40.800 0.184 0.000 0.967 397 D HN 0.171 nan 8.370 nan 0.000 0.464 398 L N 0.918 122.332 121.223 0.318 0.000 2.046 398 L HA 0.015 4.355 4.340 -0.001 0.000 0.208 398 L C 2.107 179.125 176.870 0.247 0.000 1.077 398 L CA 2.146 57.206 54.840 0.366 0.000 0.747 398 L CB -1.084 41.198 42.059 0.372 0.000 0.896 398 L HN 0.074 nan 8.230 nan 0.000 0.432 399 G N -1.286 107.600 108.800 0.143 0.000 2.421 399 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.216 399 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.216 399 G C 1.459 176.393 174.900 0.057 0.000 1.171 399 G CA 0.786 45.937 45.100 0.085 0.000 0.775 399 G HN 0.568 nan 8.290 nan 0.000 0.543 400 Q N -0.865 118.930 119.800 -0.009 0.000 2.124 400 Q HA -0.119 4.220 4.340 -0.001 0.000 0.202 400 Q C 2.331 178.277 176.000 -0.090 0.000 0.977 400 Q CA 1.087 56.828 55.803 -0.105 0.000 0.850 400 Q CB -0.199 28.402 28.738 -0.227 0.000 0.901 400 Q HN 0.754 nan 8.270 nan 0.000 0.429 401 W N 0.516 121.844 121.300 0.047 0.000 2.374 401 W HA -0.111 4.548 4.660 -0.000 0.000 0.288 401 W C 1.745 178.295 176.519 0.052 0.000 1.218 401 W CA 0.482 57.860 57.345 0.055 0.000 1.245 401 W CB 0.063 29.567 29.460 0.074 0.000 1.126 401 W HN 0.119 nan 8.180 nan 0.000 0.545 402 L N -1.196 120.180 121.223 0.256 0.000 2.127 402 L HA -0.083 4.256 4.340 -0.001 0.000 0.203 402 L C 2.305 179.242 176.870 0.112 0.000 1.080 402 L CA 1.129 56.071 54.840 0.170 0.000 0.768 402 L CB -1.299 40.839 42.059 0.131 0.000 0.924 402 L HN -0.220 nan 8.230 nan 0.000 0.444 403 T N -0.367 114.232 114.554 0.076 0.000 2.897 403 T HA -0.162 4.188 4.350 -0.001 0.000 0.271 403 T C 1.961 176.682 174.700 0.036 0.000 1.084 403 T CA 1.259 63.383 62.100 0.040 0.000 1.123 403 T CB -0.154 68.721 68.868 0.011 0.000 0.865 403 T HN 0.269 nan 8.240 nan 0.000 0.496 404 R N 0.391 120.921 120.500 0.050 0.000 2.237 404 R HA 0.334 4.674 4.340 -0.001 0.000 0.195 404 R C 1.803 178.155 176.300 0.087 0.000 0.956 404 R CA 0.324 56.453 56.100 0.048 0.000 1.029 404 R CB 0.245 30.555 30.300 0.016 0.000 0.972 404 R HN 0.187 nan 8.270 nan 0.000 0.493 405 A N 1.181 124.074 122.820 0.122 0.000 2.648 405 A HA 0.283 4.602 4.320 -0.001 0.000 0.269 405 A C -0.127 177.506 177.584 0.081 0.000 1.392 405 A CA 0.628 52.734 52.037 0.116 0.000 1.019 405 A CB -0.837 18.249 19.000 0.144 0.000 1.009 405 A HN 0.375 nan 8.150 nan 0.000 0.565 406 D N 0.000 120.438 120.400 0.063 0.000 6.856 406 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 406 D CA 0.000 54.029 54.000 0.049 0.000 0.868 406 D CB 0.000 40.828 40.800 0.048 0.000 0.688 406 D HN 0.000 nan 8.370 nan 0.000 0.683