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 2zmf_1_B DATA FIRST_RESID 248 DATA SEQUENCE ELNDFLLDVS KTYFDNIVAI DSLLEHIXIY AKNLVNADRC ALFQVDHKNK DATA SEQUENCE ELYSDLFDIG EEKEGKPVFK KTKEIRFSIE KGIAGQVART GEVLNIPDAY DATA SEQUENCE ADPRFNREVD LYTGYTTRNI LCXPIVSRGS VIGVVQXVNK ISGSAFSKTD DATA SEQUENCE ENNFKXFAVF CALALHCANX YH 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 248 E HA 0.000 nan 4.350 nan 0.000 0.291 248 E C 0.000 176.668 176.600 0.114 0.000 1.382 248 E CA 0.000 56.444 56.400 0.074 0.000 0.976 248 E CB 0.000 29.729 29.700 0.049 0.000 0.812 249 L N 2.652 123.930 121.223 0.092 0.000 2.083 249 L HA 0.002 4.342 4.340 0.000 0.000 0.209 249 L C 1.664 178.624 176.870 0.151 0.000 1.083 249 L CA 2.932 57.850 54.840 0.130 0.000 0.752 249 L CB -0.847 41.266 42.059 0.090 0.000 0.899 249 L HN 0.498 nan 8.230 nan 0.000 0.433 250 N N -2.192 116.565 118.700 0.095 0.000 2.171 250 N HA -0.195 4.545 4.740 0.000 0.000 0.184 250 N C 1.339 176.887 175.510 0.063 0.000 1.021 250 N CA 1.118 54.207 53.050 0.065 0.000 0.854 250 N CB -0.497 38.014 38.487 0.040 0.000 0.994 250 N HN 0.280 nan 8.380 nan 0.000 0.426 251 D N 0.306 120.757 120.400 0.083 0.000 2.117 251 D HA -0.165 4.475 4.640 0.000 0.000 0.197 251 D C 1.509 177.875 176.300 0.110 0.000 0.987 251 D CA 0.834 54.883 54.000 0.082 0.000 0.829 251 D CB -0.482 40.375 40.800 0.095 0.000 0.961 251 D HN 0.280 nan 8.370 nan 0.000 0.460 252 F N 1.488 121.450 119.950 0.021 0.000 2.102 252 F HA -0.133 4.394 4.527 -0.000 0.000 0.298 252 F C 2.221 178.011 175.800 -0.016 0.000 1.105 252 F CA 1.090 59.110 58.000 0.033 0.000 1.239 252 F CB -0.414 38.612 39.000 0.043 0.000 0.991 252 F HN -0.127 nan 8.300 nan 0.000 0.474 253 L N -0.317 120.890 121.223 -0.027 0.000 2.012 253 L HA -0.270 4.070 4.340 0.000 0.000 0.210 253 L C 2.532 179.284 176.870 -0.197 0.000 1.073 253 L CA 1.400 56.150 54.840 -0.150 0.000 0.748 253 L CB -0.882 41.155 42.059 -0.036 0.000 0.891 253 L HN 0.222 nan 8.230 nan 0.000 0.431 254 L N -0.536 120.615 121.223 -0.121 0.000 2.056 254 L HA -0.229 4.111 4.340 0.000 0.000 0.207 254 L C 2.282 179.051 176.870 -0.169 0.000 1.078 254 L CA 1.296 56.064 54.840 -0.119 0.000 0.749 254 L CB -0.530 41.491 42.059 -0.064 0.000 0.901 254 L HN 0.285 nan 8.230 nan 0.000 0.433 255 D N -0.205 120.091 120.400 -0.174 0.000 2.117 255 D HA -0.165 4.476 4.640 0.000 0.000 0.197 255 D C 2.158 178.206 176.300 -0.421 0.000 0.987 255 D CA 0.982 54.865 54.000 -0.195 0.000 0.829 255 D CB 0.111 40.872 40.800 -0.065 0.000 0.961 255 D HN -0.005 nan 8.370 nan 0.000 0.460 256 V N 0.450 119.987 119.914 -0.628 0.000 2.332 256 V HA -0.250 3.870 4.120 0.000 0.000 0.248 256 V C 2.530 178.345 176.094 -0.465 0.000 1.055 256 V CA 2.068 63.916 62.300 -0.753 0.000 1.038 256 V CB -0.764 30.620 31.823 -0.732 0.000 0.651 256 V HN 0.416 nan 8.190 nan 0.000 0.450 257 S N -0.759 114.742 115.700 -0.332 0.000 2.481 257 S HA -0.112 4.358 4.470 0.000 0.000 0.231 257 S C 1.134 175.603 174.600 -0.218 0.000 0.996 257 S CA 0.422 58.481 58.200 -0.235 0.000 0.942 257 S CB -0.329 62.765 63.200 -0.176 0.000 0.768 257 S HN 0.607 nan 8.310 nan 0.000 0.520 258 K N 2.929 123.178 120.400 -0.251 0.000 2.416 258 K HA 0.100 4.420 4.320 0.000 0.000 0.283 258 K C -0.031 176.356 176.600 -0.355 0.000 1.037 258 K CA 0.262 56.380 56.287 -0.282 0.000 0.995 258 K CB 0.346 32.676 32.500 -0.283 0.000 0.938 258 K HN 0.460 nan 8.250 nan 0.000 0.475 259 T N 0.951 115.288 114.554 -0.361 0.000 2.944 259 T HA 0.385 4.735 4.350 0.000 0.000 0.284 259 T C -0.687 173.685 174.700 -0.546 0.000 1.010 259 T CA -0.634 61.286 62.100 -0.301 0.000 1.025 259 T CB 0.638 69.424 68.868 -0.135 0.000 1.079 259 T HN 0.429 nan 8.240 nan 0.000 0.516 260 Y N 0.204 120.500 120.300 -0.006 0.000 2.391 260 Y HA 0.453 5.003 4.550 0.000 0.000 0.341 260 Y C 0.625 176.555 175.900 0.049 0.000 0.965 260 Y CA -1.515 56.603 58.100 0.031 0.000 1.067 260 Y CB 1.557 40.023 38.460 0.011 0.000 1.199 260 Y HN 0.731 nan 8.280 nan 0.000 0.450 261 F N 1.332 121.331 119.950 0.081 0.000 2.126 261 F HA -0.173 4.354 4.527 0.000 0.000 0.299 261 F C 1.216 177.030 175.800 0.025 0.000 1.096 261 F CA 1.426 59.446 58.000 0.033 0.000 1.255 261 F CB 0.148 39.162 39.000 0.024 0.000 0.997 261 F HN 0.490 nan 8.300 nan 0.000 0.479 262 D N 0.636 121.100 120.400 0.107 0.000 2.371 262 D HA -0.073 4.567 4.640 0.000 0.000 0.256 262 D C 0.745 176.960 176.300 -0.143 0.000 1.193 262 D CA 0.028 54.012 54.000 -0.028 0.000 0.881 262 D CB 0.515 41.355 40.800 0.068 0.000 1.143 262 D HN 0.227 nan 8.370 nan 0.000 0.473 263 N N 3.603 122.118 118.700 -0.308 0.000 2.188 263 N HA -0.134 4.606 4.740 0.000 0.000 0.184 263 N C 1.828 177.133 175.510 -0.340 0.000 1.018 263 N CA 1.010 53.791 53.050 -0.448 0.000 0.858 263 N CB -0.066 37.854 38.487 -0.946 0.000 0.989 263 N HN 0.673 nan 8.380 nan 0.000 0.426 264 I N -1.818 118.607 120.570 -0.241 0.000 2.286 264 I HA -0.083 4.087 4.170 0.000 0.000 0.245 264 I C 1.989 178.044 176.117 -0.104 0.000 1.104 264 I CA 0.786 62.009 61.300 -0.129 0.000 1.397 264 I CB -0.623 37.352 38.000 -0.041 0.000 1.072 264 I HN -0.242 nan 8.210 nan 0.000 0.417 265 V N 2.152 122.000 119.914 -0.110 0.000 2.332 265 V HA -0.282 3.838 4.120 0.000 0.000 0.248 265 V C 3.148 179.126 176.094 -0.193 0.000 1.055 265 V CA 2.120 64.320 62.300 -0.167 0.000 1.038 265 V CB -1.274 30.431 31.823 -0.196 0.000 0.651 265 V HN 0.624 nan 8.190 nan 0.000 0.450 266 A N -0.168 122.594 122.820 -0.098 0.000 1.877 266 A HA -0.196 4.124 4.320 0.000 0.000 0.216 266 A C 2.188 179.764 177.584 -0.014 0.000 1.186 266 A CA 2.090 54.132 52.037 0.009 0.000 0.620 266 A CB -0.546 18.465 19.000 0.018 0.000 0.822 266 A HN 0.498 nan 8.150 nan 0.000 0.443 267 I N -0.235 120.301 120.570 -0.058 0.000 2.252 267 I HA -0.203 3.967 4.170 0.000 0.000 0.245 267 I C 1.834 177.945 176.117 -0.010 0.000 1.102 267 I CA 1.339 62.618 61.300 -0.033 0.000 1.385 267 I CB -0.287 37.679 38.000 -0.055 0.000 1.064 267 I HN 0.253 nan 8.210 nan 0.000 0.414 268 D N -0.114 120.268 120.400 -0.030 0.000 2.097 268 D HA -0.185 4.455 4.640 0.000 0.000 0.195 268 D C 2.298 178.603 176.300 0.008 0.000 0.989 268 D CA 1.530 55.520 54.000 -0.016 0.000 0.827 268 D CB -0.318 40.462 40.800 -0.032 0.000 0.966 268 D HN 0.156 nan 8.370 nan 0.000 0.456 269 S N -0.058 115.633 115.700 -0.015 0.000 2.382 269 S HA -0.089 4.381 4.470 0.000 0.000 0.228 269 S C 1.973 176.722 174.600 0.248 0.000 1.027 269 S CA 0.479 58.727 58.200 0.081 0.000 0.991 269 S CB -0.274 62.908 63.200 -0.030 0.000 0.823 269 S HN 0.216 nan 8.310 nan 0.000 0.469 270 L N 0.701 122.012 121.223 0.147 0.000 2.017 270 L HA -0.053 4.287 4.340 0.000 0.000 0.208 270 L C 2.353 179.309 176.870 0.142 0.000 1.073 270 L CA 1.482 56.401 54.840 0.131 0.000 0.745 270 L CB -0.441 41.656 42.059 0.063 0.000 0.894 270 L HN 0.408 nan 8.230 nan 0.000 0.432 271 L N -0.334 120.941 121.223 0.086 0.000 2.012 271 L HA -0.280 4.060 4.340 0.000 0.000 0.210 271 L C 2.551 179.425 176.870 0.006 0.000 1.073 271 L CA 1.544 56.408 54.840 0.041 0.000 0.748 271 L CB -0.523 41.530 42.059 -0.010 0.000 0.891 271 L HN 0.329 nan 8.230 nan 0.000 0.431 272 E N -0.844 119.374 120.200 0.030 0.000 2.049 272 E HA -0.260 4.090 4.350 0.000 0.000 0.198 272 E C 2.154 178.841 176.600 0.145 0.000 1.007 272 E CA 1.389 57.836 56.400 0.079 0.000 0.809 272 E CB -0.219 29.576 29.700 0.158 0.000 0.749 272 E HN 0.569 nan 8.360 nan 0.000 0.450 273 H N 0.424 119.595 119.070 0.168 0.000 2.352 273 H HA -0.093 4.463 4.556 0.000 0.000 0.299 273 H C 1.485 176.964 175.328 0.252 0.000 1.097 273 H CA 0.783 56.956 56.048 0.209 0.000 1.311 273 H CB -0.266 29.529 29.762 0.054 0.000 1.377 273 H HN 0.102 nan 8.280 nan 0.000 0.504 277 Y N 2.708 123.044 120.300 0.060 0.000 2.200 277 Y HA -0.036 4.514 4.550 0.000 0.000 0.290 277 Y C 2.356 178.159 175.900 -0.160 0.000 1.137 277 Y CA 2.039 60.078 58.100 -0.102 0.000 1.163 277 Y CB -0.254 38.209 38.460 0.005 0.000 0.988 277 Y HN 0.178 nan 8.280 nan 0.000 0.518 278 A N 0.487 123.197 122.820 -0.185 0.000 1.883 278 A HA -0.237 4.083 4.320 0.000 0.000 0.217 278 A C 2.336 179.732 177.584 -0.313 0.000 1.186 278 A CA 1.999 53.884 52.037 -0.253 0.000 0.624 278 A CB -0.820 18.198 19.000 0.031 0.000 0.822 278 A HN 0.489 nan 8.150 nan 0.000 0.444 279 K N -0.440 119.834 120.400 -0.210 0.000 2.074 279 K HA -0.221 4.099 4.320 0.000 0.000 0.209 279 K C 2.115 178.605 176.600 -0.183 0.000 1.048 279 K CA 1.700 57.884 56.287 -0.171 0.000 0.926 279 K CB -0.246 32.221 32.500 -0.056 0.000 0.713 279 K HN 0.633 nan 8.250 nan 0.000 0.444 280 N N 0.673 119.229 118.700 -0.240 0.000 2.171 280 N HA -0.158 4.582 4.740 0.000 0.000 0.184 280 N C 1.971 177.295 175.510 -0.309 0.000 1.021 280 N CA 0.695 53.594 53.050 -0.252 0.000 0.854 280 N CB 0.022 38.343 38.487 -0.277 0.000 0.994 280 N HN 0.097 nan 8.380 nan 0.000 0.426 281 L N 1.516 122.431 121.223 -0.513 0.000 2.083 281 L HA -0.094 4.246 4.340 0.000 0.000 0.209 281 L C 2.004 178.746 176.870 -0.213 0.000 1.083 281 L CA 1.480 56.036 54.840 -0.473 0.000 0.752 281 L CB -0.459 41.158 42.059 -0.736 0.000 0.899 281 L HN 0.197 nan 8.230 nan 0.000 0.433 282 V N -3.439 116.366 119.914 -0.180 0.000 3.542 282 V HA 0.321 4.441 4.120 0.000 0.000 0.296 282 V C 0.936 177.073 176.094 0.071 0.000 1.364 282 V CA 0.370 62.645 62.300 -0.041 0.000 1.118 282 V CB -1.053 30.683 31.823 -0.144 0.000 0.972 282 V HN 0.647 nan 8.190 nan 0.000 0.430 283 N N 0.836 119.527 118.700 -0.015 0.000 2.738 283 N HA -0.172 4.568 4.740 0.000 0.000 0.249 283 N C -0.026 175.542 175.510 0.097 0.000 1.047 283 N CA 0.880 53.938 53.050 0.013 0.000 0.707 283 N CB -1.253 37.234 38.487 0.000 0.000 0.937 283 N HN 1.139 nan 8.380 nan 0.000 0.545 284 A N -0.323 122.565 122.820 0.114 0.000 2.327 284 A HA 0.372 4.692 4.320 0.000 0.000 0.283 284 A C 1.162 178.791 177.584 0.075 0.000 1.127 284 A CA 0.076 52.224 52.037 0.186 0.000 0.810 284 A CB 0.622 19.696 19.000 0.123 0.000 1.066 284 A HN 0.371 nan 8.150 nan 0.000 0.492 285 D N 0.389 120.849 120.400 0.099 0.000 2.178 285 D HA -0.035 4.606 4.640 0.000 0.000 0.202 285 D C 0.641 176.963 176.300 0.037 0.000 0.974 285 D CA 1.476 55.525 54.000 0.082 0.000 0.841 285 D CB 0.222 41.113 40.800 0.152 0.000 0.953 285 D HN 0.490 nan 8.370 nan 0.000 0.478 286 R N -1.371 119.133 120.500 0.007 0.000 2.764 286 R HA 0.525 4.865 4.340 0.000 0.000 0.270 286 R C -0.975 175.250 176.300 -0.126 0.000 1.014 286 R CA -0.656 55.376 56.100 -0.113 0.000 0.904 286 R CB 1.723 31.841 30.300 -0.303 0.000 1.236 286 R HN 0.237 nan 8.270 nan 0.000 0.466 287 C N -1.323 117.868 119.300 -0.181 0.000 3.318 287 C HA 1.005 5.465 4.460 0.000 0.000 0.322 287 C C -1.017 173.786 174.990 -0.311 0.000 1.398 287 C CA -0.804 58.095 59.018 -0.198 0.000 1.339 287 C CB 1.642 29.294 27.740 -0.147 0.000 1.668 287 C HN 1.002 nan 8.230 nan 0.000 0.462 288 A N 0.457 123.121 122.820 -0.259 0.000 2.605 288 A HA 0.804 5.124 4.320 0.000 0.000 0.294 288 A C -1.842 175.585 177.584 -0.261 0.000 1.062 288 A CA -0.326 51.494 52.037 -0.361 0.000 0.682 288 A CB 1.301 19.988 19.000 -0.522 0.000 1.278 288 A HN 2.165 nan 8.150 nan 0.000 0.410 289 L N 1.056 122.078 121.223 -0.335 0.000 2.333 289 L HA 0.916 5.256 4.340 0.000 0.000 0.280 289 L C -1.763 174.887 176.870 -0.368 0.000 1.004 289 L CA -0.283 54.426 54.840 -0.218 0.000 0.820 289 L CB 0.946 42.914 42.059 -0.152 0.000 1.247 289 L HN 0.567 nan 8.230 nan 0.000 0.416 290 F N 2.439 122.357 119.950 -0.054 0.000 2.492 290 F HA 0.592 5.119 4.527 0.000 0.000 0.327 290 F C 0.185 175.806 175.800 -0.298 0.000 1.079 290 F CA -0.431 57.471 58.000 -0.164 0.000 0.967 290 F CB 1.856 40.779 39.000 -0.128 0.000 1.169 290 F HN 0.437 nan 8.300 nan 0.000 0.472 291 Q N 0.989 120.535 119.800 -0.423 0.000 2.257 291 Q HA 0.604 4.944 4.340 0.000 0.000 0.262 291 Q C -1.175 174.475 176.000 -0.584 0.000 0.997 291 Q CA -1.172 54.298 55.803 -0.555 0.000 0.873 291 Q CB 2.722 31.030 28.738 -0.717 0.000 1.312 291 Q HN 0.373 nan 8.270 nan 0.000 0.450 292 V N 1.743 121.431 119.914 -0.377 0.000 2.461 292 V HA 0.069 4.189 4.120 0.000 0.000 0.275 292 V C -0.277 175.604 176.094 -0.355 0.000 1.047 292 V CA -0.366 61.701 62.300 -0.389 0.000 0.955 292 V CB 1.206 32.739 31.823 -0.483 0.000 0.988 292 V HN 0.668 nan 8.190 nan 0.000 0.471 293 D N 3.332 123.639 120.400 -0.156 0.000 2.467 293 D HA 0.186 4.826 4.640 0.000 0.000 0.220 293 D C 1.073 177.305 176.300 -0.113 0.000 1.103 293 D CA -0.256 53.736 54.000 -0.013 0.000 0.886 293 D CB 0.508 41.388 40.800 0.132 0.000 1.025 293 D HN 0.564 nan 8.370 nan 0.000 0.514 294 H N 2.716 121.813 119.070 0.044 0.000 2.389 294 H HA -0.090 4.466 4.556 0.000 0.000 0.299 294 H C 1.722 177.058 175.328 0.013 0.000 1.081 294 H CA 0.902 56.961 56.048 0.018 0.000 1.345 294 H CB 0.340 30.109 29.762 0.013 0.000 1.393 294 H HN 0.447 nan 8.280 nan 0.000 0.520 295 K N 0.867 121.338 120.400 0.118 0.000 2.001 295 K HA -0.139 4.181 4.320 0.000 0.000 0.214 295 K C 1.459 178.081 176.600 0.037 0.000 1.050 295 K CA 1.579 57.904 56.287 0.064 0.000 0.934 295 K CB 0.095 32.619 32.500 0.041 0.000 0.718 295 K HN 0.203 nan 8.250 nan 0.000 0.443 296 N N 1.034 119.746 118.700 0.020 0.000 2.398 296 N HA -0.024 4.716 4.740 0.000 0.000 0.188 296 N C -0.705 174.804 175.510 -0.000 0.000 1.122 296 N CA 0.445 53.496 53.050 0.003 0.000 0.866 296 N CB 0.368 38.848 38.487 -0.012 0.000 0.970 296 N HN 0.180 nan 8.380 nan 0.000 0.462 297 K N 0.917 121.320 120.400 0.006 0.000 3.257 297 K HA -0.195 4.125 4.320 0.000 0.000 0.270 297 K C -0.721 175.860 176.600 -0.031 0.000 0.984 297 K CA 0.719 57.006 56.287 -0.001 0.000 0.739 297 K CB -1.612 30.894 32.500 0.011 0.000 1.351 297 K HN 0.398 nan 8.250 nan 0.000 0.463 298 E N -0.032 120.133 120.200 -0.059 0.000 2.393 298 E HA 0.557 4.907 4.350 0.000 0.000 0.273 298 E C -0.564 175.927 176.600 -0.181 0.000 0.918 298 E CA -1.093 55.242 56.400 -0.109 0.000 0.773 298 E CB 1.777 31.437 29.700 -0.067 0.000 1.275 298 E HN 0.080 nan 8.360 nan 0.000 0.451 299 L N 2.176 123.167 121.223 -0.386 0.000 2.334 299 L HA 0.568 4.908 4.340 0.000 0.000 0.275 299 L C -1.009 175.671 176.870 -0.316 0.000 1.036 299 L CA -0.887 53.671 54.840 -0.470 0.000 0.807 299 L CB 0.609 42.166 42.059 -0.837 0.000 1.231 299 L HN 0.595 nan 8.230 nan 0.000 0.438 300 Y N -0.527 119.694 120.300 -0.132 0.000 2.534 300 Y HA 0.580 5.130 4.550 0.000 0.000 0.345 300 Y C -0.153 175.830 175.900 0.138 0.000 1.031 300 Y CA -1.340 56.744 58.100 -0.026 0.000 1.022 300 Y CB 0.990 39.413 38.460 -0.062 0.000 1.292 300 Y HN 0.558 nan 8.280 nan 0.000 0.459 301 S N 0.429 116.279 115.700 0.249 0.000 2.572 301 S HA 0.143 4.613 4.470 0.000 0.000 0.279 301 S C -0.163 174.446 174.600 0.015 0.000 1.341 301 S CA 0.470 58.658 58.200 -0.021 0.000 1.043 301 S CB 1.601 64.760 63.200 -0.068 0.000 0.887 301 S HN 0.929 nan 8.310 nan 0.000 0.516 302 D N 0.931 121.271 120.400 -0.100 0.000 2.932 302 D HA 0.242 4.882 4.640 0.000 0.000 0.294 302 D C -0.189 176.107 176.300 -0.006 0.000 1.119 302 D CA 0.256 54.249 54.000 -0.011 0.000 0.980 302 D CB 0.079 40.843 40.800 -0.060 0.000 1.361 302 D HN 0.577 nan 8.370 nan 0.000 0.466 303 L N 0.949 122.131 121.223 -0.068 0.000 2.385 303 L HA 0.497 4.837 4.340 0.000 0.000 0.273 303 L C -1.390 175.476 176.870 -0.005 0.000 0.990 303 L CA -0.930 53.883 54.840 -0.045 0.000 0.821 303 L CB 2.511 44.456 42.059 -0.190 0.000 1.279 303 L HN -0.026 nan 8.230 nan 0.000 0.412 304 F N 2.206 122.122 119.950 -0.056 0.000 2.617 304 F HA 0.289 4.816 4.527 0.000 0.000 0.325 304 F C -0.378 175.495 175.800 0.121 0.000 1.179 304 F CA -0.749 57.228 58.000 -0.039 0.000 0.965 304 F CB 1.614 40.586 39.000 -0.047 0.000 1.232 304 F HN 0.359 nan 8.300 nan 0.000 0.461 305 D N 5.519 125.906 120.400 -0.022 0.000 2.312 305 D HA 0.217 4.857 4.640 0.000 0.000 0.252 305 D C 0.584 176.845 176.300 -0.066 0.000 1.150 305 D CA 0.065 54.119 54.000 0.090 0.000 0.870 305 D CB 0.941 41.782 40.800 0.069 0.000 1.153 305 D HN 0.593 nan 8.370 nan 0.000 0.457 306 I N 0.299 120.880 120.570 0.019 0.000 3.856 306 I HA 0.446 4.616 4.170 0.000 0.000 0.330 306 I C 1.053 177.161 176.117 -0.015 0.000 1.546 306 I CA -0.514 60.798 61.300 0.022 0.000 1.132 306 I CB 0.259 38.329 38.000 0.117 0.000 1.157 306 I HN 0.468 nan 8.210 nan 0.000 0.440 307 G N 0.955 109.721 108.800 -0.057 0.000 2.160 307 G HA2 -0.247 3.713 3.960 0.000 0.000 0.251 307 G HA3 -0.247 3.713 3.960 0.000 0.000 0.251 307 G C -0.047 174.820 174.900 -0.054 0.000 1.008 307 G CA 0.301 45.373 45.100 -0.046 0.000 0.724 307 G HN 0.640 nan 8.290 nan 0.000 0.514 308 E N -0.433 119.718 120.200 -0.081 0.000 2.267 308 E HA 0.662 5.012 4.350 0.000 0.000 0.258 308 E C -0.130 176.399 176.600 -0.118 0.000 1.074 308 E CA -0.672 55.682 56.400 -0.076 0.000 0.915 308 E CB 1.348 31.016 29.700 -0.052 0.000 1.186 308 E HN 0.301 nan 8.360 nan 0.000 0.439 309 E N 0.792 120.939 120.200 -0.089 0.000 2.311 309 E HA 0.093 4.443 4.350 0.000 0.000 0.281 309 E C -0.508 176.055 176.600 -0.062 0.000 0.905 309 E CA -0.112 56.234 56.400 -0.090 0.000 0.778 309 E CB 1.466 31.125 29.700 -0.070 0.000 1.240 309 E HN 0.364 nan 8.360 nan 0.000 0.410 310 K N 3.133 123.496 120.400 -0.062 0.000 2.214 310 K HA 0.201 4.521 4.320 0.000 0.000 0.201 310 K C 0.076 176.659 176.600 -0.028 0.000 1.049 310 K CA 0.677 56.941 56.287 -0.039 0.000 0.978 310 K CB 0.569 33.047 32.500 -0.035 0.000 0.842 310 K HN 0.397 nan 8.250 nan 0.000 0.474 311 E N -2.514 117.667 120.200 -0.031 0.000 2.390 311 E HA 0.333 4.683 4.350 0.000 0.000 0.280 311 E C -0.100 176.487 176.600 -0.022 0.000 0.992 311 E CA -0.007 56.382 56.400 -0.019 0.000 0.790 311 E CB 1.301 30.998 29.700 -0.005 0.000 1.248 311 E HN 0.213 nan 8.360 nan 0.000 0.447 312 G N 3.171 111.963 108.800 -0.013 0.000 3.922 312 G HA2 -0.374 3.586 3.960 0.000 0.000 0.227 312 G HA3 -0.374 3.586 3.960 0.000 0.000 0.227 312 G C 0.198 175.085 174.900 -0.023 0.000 1.833 312 G CA 1.568 46.663 45.100 -0.008 0.000 1.954 312 G HN 0.425 nan 8.290 nan 0.000 0.832 313 K N 0.688 121.065 120.400 -0.037 0.000 2.400 313 K HA 0.507 4.827 4.320 0.000 0.000 0.246 313 K C -2.784 173.739 176.600 -0.129 0.000 0.995 313 K CA -2.107 54.144 56.287 -0.059 0.000 0.840 313 K CB 2.136 34.624 32.500 -0.020 0.000 1.293 313 K HN -0.012 nan 8.250 nan 0.000 0.445 314 P HA -0.036 nan 4.420 nan 0.000 0.264 314 P C -0.959 176.020 177.300 -0.534 0.000 1.179 314 P CA -0.075 62.810 63.100 -0.359 0.000 0.763 314 P CB 0.477 31.937 31.700 -0.400 0.000 0.806 315 V N 4.295 123.863 119.914 -0.576 0.000 2.680 315 V HA 0.514 4.634 4.120 0.000 0.000 0.309 315 V C -0.722 175.003 176.094 -0.615 0.000 1.052 315 V CA -0.539 61.456 62.300 -0.508 0.000 0.908 315 V CB 1.226 32.922 31.823 -0.210 0.000 1.001 315 V HN 0.310 nan 8.190 nan 0.000 0.431 316 F N 3.999 123.940 119.950 -0.016 0.000 2.469 316 F HA 0.557 5.085 4.527 0.000 0.000 0.332 316 F C 0.457 176.271 175.800 0.023 0.000 1.103 316 F CA -1.105 56.894 58.000 -0.002 0.000 0.979 316 F CB 1.338 40.330 39.000 -0.014 0.000 1.137 316 F HN 0.150 nan 8.300 nan 0.000 0.463 317 K N 2.865 123.402 120.400 0.229 0.000 2.436 317 K HA 0.069 4.389 4.320 0.000 0.000 0.282 317 K C -0.125 176.575 176.600 0.167 0.000 1.044 317 K CA -0.022 56.369 56.287 0.174 0.000 1.028 317 K CB 0.270 32.882 32.500 0.186 0.000 0.919 317 K HN 0.377 nan 8.250 nan 0.000 0.474 318 K N 2.443 122.912 120.400 0.114 0.000 2.219 318 K HA 0.136 4.456 4.320 0.000 0.000 0.280 318 K C -0.300 176.341 176.600 0.068 0.000 1.104 318 K CA 0.020 56.358 56.287 0.084 0.000 0.925 318 K CB 0.511 33.050 32.500 0.065 0.000 1.261 318 K HN 0.595 nan 8.250 nan 0.000 0.445 319 T N 1.621 116.215 114.554 0.066 0.000 3.193 319 T HA 0.263 4.613 4.350 0.000 0.000 0.332 319 T C -0.171 174.560 174.700 0.051 0.000 1.208 319 T CA -0.649 61.479 62.100 0.047 0.000 1.080 319 T CB 0.656 69.543 68.868 0.032 0.000 1.180 319 T HN 0.466 nan 8.240 nan 0.000 0.469 320 K N 2.507 122.941 120.400 0.056 0.000 2.469 320 K HA 0.119 4.439 4.320 0.000 0.000 0.201 320 K C 1.781 178.403 176.600 0.037 0.000 1.028 320 K CA 0.072 56.415 56.287 0.094 0.000 1.170 320 K CB 0.331 32.838 32.500 0.011 0.000 0.874 320 K HN 0.753 nan 8.250 nan 0.000 0.507 321 E N 0.917 121.118 120.200 0.001 0.000 2.208 321 E HA -0.093 4.257 4.350 0.000 0.000 0.193 321 E C 0.338 176.879 176.600 -0.099 0.000 0.988 321 E CA 0.549 56.933 56.400 -0.027 0.000 0.828 321 E CB 0.066 29.782 29.700 0.026 0.000 0.763 321 E HN 0.224 nan 8.360 nan 0.000 0.478 322 I N 2.248 122.764 120.570 -0.089 0.000 2.337 322 I HA 0.228 4.398 4.170 0.000 0.000 0.291 322 I C 0.205 176.376 176.117 0.090 0.000 1.046 322 I CA -0.303 60.967 61.300 -0.050 0.000 1.324 322 I CB 0.737 38.727 38.000 -0.016 0.000 1.409 322 I HN 0.101 nan 8.210 nan 0.000 0.494 323 R N 7.967 128.500 120.500 0.054 0.000 2.584 323 R HA 0.662 5.002 4.340 0.000 0.000 0.276 323 R C -1.922 174.410 176.300 0.055 0.000 1.046 323 R CA -0.467 55.624 56.100 -0.015 0.000 0.906 323 R CB 1.709 32.001 30.300 -0.014 0.000 1.215 323 R HN 0.527 nan 8.270 nan 0.000 0.449 324 F N -0.135 119.795 119.950 -0.035 0.000 2.693 324 F HA 0.453 4.980 4.527 0.000 0.000 0.309 324 F C -0.513 175.251 175.800 -0.059 0.000 1.129 324 F CA -1.231 56.727 58.000 -0.069 0.000 0.948 324 F CB 1.227 40.163 39.000 -0.107 0.000 1.315 324 F HN 0.414 nan 8.300 nan 0.000 0.447 325 S N 1.551 117.341 115.700 0.150 0.000 2.558 325 S HA 0.046 4.516 4.470 0.000 0.000 0.293 325 S C 1.182 175.841 174.600 0.098 0.000 1.292 325 S CA -0.316 57.927 58.200 0.072 0.000 1.063 325 S CB 0.171 63.409 63.200 0.062 0.000 0.831 325 S HN 0.840 nan 8.310 nan 0.000 0.499 326 I N 3.175 123.748 120.570 0.006 0.000 2.623 326 I HA -0.133 4.037 4.170 0.000 0.000 0.261 326 I C 1.724 177.867 176.117 0.044 0.000 1.204 326 I CA 1.267 62.569 61.300 0.004 0.000 1.444 326 I CB -0.056 37.932 38.000 -0.021 0.000 1.094 326 I HN 0.691 nan 8.210 nan 0.000 0.451 327 E N 1.111 121.339 120.200 0.046 0.000 2.418 327 E HA -0.040 4.310 4.350 0.000 0.000 0.197 327 E C 0.315 176.934 176.600 0.031 0.000 1.026 327 E CA 0.645 57.064 56.400 0.032 0.000 0.862 327 E CB -0.001 29.711 29.700 0.020 0.000 0.799 327 E HN 0.501 nan 8.360 nan 0.000 0.518 328 K N -0.107 120.335 120.400 0.070 0.000 2.164 328 K HA 0.510 4.830 4.320 0.000 0.000 0.258 328 K C 0.202 176.776 176.600 -0.044 0.000 0.951 328 K CA 0.032 56.312 56.287 -0.012 0.000 0.844 328 K CB 2.005 34.468 32.500 -0.062 0.000 1.099 328 K HN 0.087 nan 8.250 nan 0.000 0.435 329 G N 1.564 110.280 108.800 -0.141 0.000 2.712 329 G HA2 -0.202 3.759 3.960 0.000 0.000 0.683 329 G HA3 -0.202 3.759 3.960 0.000 0.000 0.683 329 G C 0.391 175.278 174.900 -0.023 0.000 1.320 329 G CA -0.883 44.110 45.100 -0.178 0.000 0.847 329 G HN 0.401 nan 8.290 nan 0.000 0.553 330 I N 0.768 121.360 120.570 0.038 0.000 2.226 330 I HA -0.121 4.049 4.170 0.000 0.000 0.245 330 I C 3.326 179.475 176.117 0.054 0.000 1.100 330 I CA 2.611 63.956 61.300 0.074 0.000 1.374 330 I CB -1.962 36.115 38.000 0.128 0.000 1.057 330 I HN 0.940 nan 8.210 nan 0.000 0.413 331 A N 1.112 123.953 122.820 0.035 0.000 1.908 331 A HA -0.143 4.177 4.320 0.000 0.000 0.218 331 A C 2.529 180.122 177.584 0.014 0.000 1.181 331 A CA 2.075 54.111 52.037 -0.001 0.000 0.627 331 A CB -1.383 17.511 19.000 -0.177 0.000 0.818 331 A HN 0.431 nan 8.150 nan 0.000 0.445 332 G N -1.094 107.754 108.800 0.080 0.000 2.402 332 G HA2 -0.228 3.732 3.960 0.000 0.000 0.216 332 G HA3 -0.228 3.732 3.960 0.000 0.000 0.216 332 G C 1.603 176.521 174.900 0.030 0.000 1.162 332 G CA 1.285 46.423 45.100 0.064 0.000 0.777 332 G HN 0.581 nan 8.290 nan 0.000 0.539 333 Q N 0.297 120.115 119.800 0.031 0.000 2.050 333 Q HA -0.075 4.265 4.340 0.000 0.000 0.202 333 Q C 2.570 178.584 176.000 0.023 0.000 0.980 333 Q CA 1.819 57.638 55.803 0.026 0.000 0.840 333 Q CB -0.510 28.246 28.738 0.030 0.000 0.898 333 Q HN 0.256 nan 8.270 nan 0.000 0.424 334 V N 0.781 120.710 119.914 0.026 0.000 2.343 334 V HA -0.269 3.851 4.120 0.000 0.000 0.247 334 V C 2.316 178.417 176.094 0.012 0.000 1.051 334 V CA 1.757 64.070 62.300 0.022 0.000 1.036 334 V CB -1.319 30.524 31.823 0.033 0.000 0.654 334 V HN 0.548 nan 8.190 nan 0.000 0.451 335 A N -0.298 122.525 122.820 0.005 0.000 1.940 335 A HA -0.247 4.073 4.320 0.000 0.000 0.219 335 A C 2.401 179.993 177.584 0.014 0.000 1.176 335 A CA 1.987 54.023 52.037 -0.002 0.000 0.631 335 A CB -0.477 18.503 19.000 -0.034 0.000 0.814 335 A HN 0.503 nan 8.150 nan 0.000 0.446 336 R N -1.266 119.242 120.500 0.014 0.000 2.093 336 R HA -0.047 4.293 4.340 0.000 0.000 0.224 336 R C 2.050 178.358 176.300 0.015 0.000 1.101 336 R CA 1.696 57.807 56.100 0.018 0.000 0.979 336 R CB -0.133 30.177 30.300 0.016 0.000 0.877 336 R HN 0.733 nan 8.270 nan 0.000 0.441 337 T N -4.920 109.641 114.554 0.012 0.000 2.985 337 T HA 0.218 4.568 4.350 0.000 0.000 0.254 337 T C 1.314 176.016 174.700 0.003 0.000 1.021 337 T CA 0.427 62.531 62.100 0.007 0.000 0.957 337 T CB 1.166 70.039 68.868 0.008 0.000 1.047 337 T HN 0.305 nan 8.240 nan 0.000 0.511 338 G N 2.520 111.321 108.800 0.003 0.000 2.168 338 G HA2 -0.288 3.672 3.960 0.000 0.000 0.263 338 G HA3 -0.288 3.672 3.960 0.000 0.000 0.263 338 G C -0.136 174.759 174.900 -0.009 0.000 0.977 338 G CA 0.417 45.514 45.100 -0.006 0.000 0.659 338 G HN 1.061 nan 8.290 nan 0.000 0.533 339 E N 0.157 120.357 120.200 -0.000 0.000 2.313 339 E HA 0.562 4.912 4.350 0.000 0.000 0.272 339 E C 0.115 176.718 176.600 0.004 0.000 1.038 339 E CA -0.928 55.472 56.400 0.001 0.000 0.863 339 E CB 1.870 31.575 29.700 0.008 0.000 1.060 339 E HN 0.157 nan 8.360 nan 0.000 0.402 340 V N 3.874 123.788 119.914 0.001 0.000 2.555 340 V HA 0.147 4.267 4.120 0.000 0.000 0.286 340 V C 0.261 176.376 176.094 0.035 0.000 1.044 340 V CA -0.167 62.139 62.300 0.010 0.000 1.026 340 V CB 0.245 32.067 31.823 -0.001 0.000 0.981 340 V HN 0.558 nan 8.190 nan 0.000 0.480 341 L N 4.738 125.995 121.223 0.056 0.000 2.365 341 L HA 0.536 4.876 4.340 0.000 0.000 0.273 341 L C -0.088 176.836 176.870 0.089 0.000 1.000 341 L CA -0.300 54.580 54.840 0.066 0.000 0.819 341 L CB 1.791 43.889 42.059 0.065 0.000 1.284 341 L HN 0.685 nan 8.230 nan 0.000 0.418 342 N N 3.663 122.415 118.700 0.088 0.000 2.524 342 N HA 0.404 5.144 4.740 0.000 0.000 0.261 342 N C -1.262 174.309 175.510 0.101 0.000 0.998 342 N CA -0.613 52.506 53.050 0.115 0.000 0.915 342 N CB 1.001 39.559 38.487 0.118 0.000 1.187 342 N HN 0.369 nan 8.380 nan 0.000 0.507 343 I N 5.715 126.351 120.570 0.110 0.000 2.328 343 I HA 0.298 4.468 4.170 0.000 0.000 0.287 343 I C -1.585 174.564 176.117 0.054 0.000 1.012 343 I CA -2.476 58.860 61.300 0.061 0.000 1.195 343 I CB 1.064 39.083 38.000 0.032 0.000 1.350 343 I HN 0.502 nan 8.210 nan 0.000 0.464 344 P HA 0.019 nan 4.420 nan 0.000 0.231 344 P C 0.084 177.362 177.300 -0.037 0.000 1.168 344 P CA 0.835 63.935 63.100 0.000 0.000 0.779 344 P CB 0.829 32.529 31.700 0.000 0.000 0.844 345 D N -0.793 119.579 120.400 -0.046 0.000 2.319 345 D HA 0.376 5.016 4.640 0.000 0.000 0.237 345 D C 0.820 177.048 176.300 -0.120 0.000 1.353 345 D CA -0.546 53.417 54.000 -0.061 0.000 0.992 345 D CB 1.086 41.869 40.800 -0.029 0.000 1.368 345 D HN -0.172 nan 8.370 nan 0.000 0.564 346 A N 2.799 125.465 122.820 -0.256 0.000 1.877 346 A HA -0.189 4.131 4.320 0.000 0.000 0.216 346 A C 1.526 178.701 177.584 -0.682 0.000 1.186 346 A CA 1.265 52.907 52.037 -0.660 0.000 0.620 346 A CB -0.792 17.484 19.000 -1.207 0.000 0.822 346 A HN 0.633 nan 8.150 nan 0.000 0.443 347 Y N -0.232 119.828 120.300 -0.400 0.000 2.403 347 Y HA -0.021 4.529 4.550 0.000 0.000 0.291 347 Y C 2.629 178.533 175.900 0.008 0.000 1.143 347 Y CA 0.825 58.889 58.100 -0.060 0.000 1.257 347 Y CB -0.180 38.274 38.460 -0.010 0.000 0.984 347 Y HN 0.347 nan 8.280 nan 0.000 0.550 348 A N -1.111 121.753 122.820 0.074 0.000 2.169 348 A HA -0.041 4.279 4.320 0.000 0.000 0.212 348 A C 0.602 178.211 177.584 0.042 0.000 1.153 348 A CA 0.295 52.367 52.037 0.058 0.000 0.756 348 A CB -0.125 18.893 19.000 0.030 0.000 0.813 348 A HN 0.178 nan 8.150 nan 0.000 0.471 349 D N 0.323 120.738 120.400 0.024 0.000 2.280 349 D HA 0.214 4.854 4.640 0.000 0.000 0.243 349 D C -1.779 174.571 176.300 0.083 0.000 1.129 349 D CA -1.700 52.325 54.000 0.041 0.000 0.848 349 D CB 1.620 42.435 40.800 0.025 0.000 1.107 349 D HN 0.071 nan 8.370 nan 0.000 0.471 350 P HA -0.020 nan 4.420 nan 0.000 0.234 350 P C 0.707 178.034 177.300 0.046 0.000 1.167 350 P CA 0.408 63.542 63.100 0.056 0.000 0.763 350 P CB 0.439 32.162 31.700 0.039 0.000 0.835 351 R N -1.565 118.970 120.500 0.057 0.000 2.276 351 R HA 0.121 4.462 4.340 0.000 0.000 0.196 351 R C 0.920 177.245 176.300 0.042 0.000 0.961 351 R CA -0.260 55.863 56.100 0.037 0.000 1.024 351 R CB -0.498 29.825 30.300 0.038 0.000 0.940 351 R HN 0.152 nan 8.270 nan 0.000 0.480 352 F N 2.443 122.333 119.950 -0.101 0.000 2.529 352 F HA 0.073 4.600 4.527 0.000 0.000 0.365 352 F C 0.283 175.964 175.800 -0.199 0.000 1.102 352 F CA -1.135 56.772 58.000 -0.155 0.000 1.271 352 F CB 0.357 39.238 39.000 -0.198 0.000 1.120 352 F HN -0.162 nan 8.300 nan 0.000 0.579 353 N N 5.623 123.738 118.700 -0.975 0.000 2.558 353 N HA 0.189 4.929 4.740 0.000 0.000 0.233 353 N C 0.480 175.195 175.510 -1.326 0.000 1.038 353 N CA -0.213 52.280 53.050 -0.928 0.000 0.934 353 N CB 0.262 38.252 38.487 -0.827 0.000 1.175 353 N HN 0.704 nan 8.380 nan 0.000 0.512 354 R N 1.816 121.664 120.500 -1.087 0.000 2.276 354 R HA 0.018 4.358 4.340 0.000 0.000 0.203 354 R C 0.863 176.972 176.300 -0.317 0.000 1.017 354 R CA 0.729 56.365 56.100 -0.772 0.000 1.010 354 R CB 0.283 30.398 30.300 -0.309 0.000 0.900 354 R HN 0.620 nan 8.270 nan 0.000 0.469 355 E N 0.453 120.470 120.200 -0.305 0.000 2.204 355 E HA -0.136 4.214 4.350 0.000 0.000 0.195 355 E C 1.766 178.331 176.600 -0.058 0.000 0.990 355 E CA 1.090 57.405 56.400 -0.140 0.000 0.821 355 E CB 0.059 29.669 29.700 -0.150 0.000 0.750 355 E HN 0.116 nan 8.360 nan 0.000 0.477 356 V N 1.701 121.543 119.914 -0.121 0.000 2.307 356 V HA -0.223 3.897 4.120 0.000 0.000 0.245 356 V C 1.655 177.882 176.094 0.222 0.000 1.045 356 V CA 1.899 64.238 62.300 0.065 0.000 1.024 356 V CB -0.411 31.459 31.823 0.079 0.000 0.651 356 V HN 0.148 nan 8.190 nan 0.000 0.449 357 D N 0.022 120.546 120.400 0.206 0.000 2.149 357 D HA -0.144 4.496 4.640 0.000 0.000 0.198 357 D C 1.903 178.350 176.300 0.246 0.000 0.990 357 D CA 1.002 55.189 54.000 0.311 0.000 0.839 357 D CB -0.217 40.817 40.800 0.390 0.000 0.948 357 D HN 0.198 nan 8.370 nan 0.000 0.460 358 L N -0.370 120.965 121.223 0.187 0.000 2.093 358 L HA -0.145 4.195 4.340 0.000 0.000 0.208 358 L C 2.085 179.059 176.870 0.172 0.000 1.085 358 L CA 1.337 56.270 54.840 0.155 0.000 0.755 358 L CB -1.039 41.089 42.059 0.115 0.000 0.904 358 L HN 0.158 nan 8.230 nan 0.000 0.435 359 Y N 0.236 120.578 120.300 0.070 0.000 2.184 359 Y HA -0.212 4.338 4.550 0.000 0.000 0.290 359 Y C 2.682 178.631 175.900 0.080 0.000 1.129 359 Y CA 2.063 60.198 58.100 0.058 0.000 1.144 359 Y CB -0.315 38.169 38.460 0.039 0.000 0.995 359 Y HN 0.321 nan 8.280 nan 0.000 0.513 360 T N -3.563 111.101 114.554 0.184 0.000 2.942 360 T HA 0.203 4.553 4.350 0.000 0.000 0.265 360 T C 1.852 176.626 174.700 0.122 0.000 1.062 360 T CA 0.972 63.147 62.100 0.124 0.000 1.139 360 T CB -0.555 68.503 68.868 0.317 0.000 0.883 360 T HN 0.695 nan 8.240 nan 0.000 0.468 361 G N 0.180 109.076 108.800 0.159 0.000 2.195 361 G HA2 -0.269 3.691 3.960 0.000 0.000 0.246 361 G HA3 -0.269 3.691 3.960 0.000 0.000 0.246 361 G C -0.082 174.939 174.900 0.201 0.000 0.984 361 G CA 0.127 45.309 45.100 0.138 0.000 0.633 361 G HN 0.749 nan 8.290 nan 0.000 0.525 362 Y N 1.898 122.282 120.300 0.139 0.000 2.301 362 Y HA 0.558 5.108 4.550 0.000 0.000 0.328 362 Y C 0.491 176.499 175.900 0.180 0.000 1.242 362 Y CA 0.713 58.903 58.100 0.149 0.000 1.323 362 Y CB 1.300 39.872 38.460 0.186 0.000 1.266 362 Y HN 0.041 nan 8.280 nan 0.000 0.527 363 T N 4.551 118.908 114.554 -0.329 0.000 2.821 363 T HA 0.219 4.569 4.350 0.000 0.000 0.307 363 T C -0.513 174.104 174.700 -0.138 0.000 1.034 363 T CA -0.582 61.449 62.100 -0.115 0.000 0.953 363 T CB 0.288 69.070 68.868 -0.144 0.000 0.968 363 T HN 0.624 nan 8.240 nan 0.000 0.462 364 T N 3.795 118.518 114.554 0.282 0.000 2.869 364 T HA 0.280 4.630 4.350 0.000 0.000 0.295 364 T C 1.240 176.011 174.700 0.117 0.000 0.987 364 T CA -0.491 61.769 62.100 0.267 0.000 1.109 364 T CB 1.258 70.338 68.868 0.353 0.000 0.932 364 T HN 0.500 nan 8.240 nan 0.000 0.518 365 R N 1.543 122.060 120.500 0.027 0.000 2.350 365 R HA 0.187 4.527 4.340 0.000 0.000 0.199 365 R C -0.212 176.044 176.300 -0.073 0.000 0.876 365 R CA -0.026 56.056 56.100 -0.029 0.000 1.062 365 R CB 0.334 30.599 30.300 -0.059 0.000 1.263 365 R HN 0.734 nan 8.270 nan 0.000 0.641 366 N N 0.075 118.760 118.700 -0.025 0.000 2.484 366 N HA 0.453 5.193 4.740 0.000 0.000 0.269 366 N C -1.347 174.294 175.510 0.218 0.000 1.237 366 N CA -0.724 52.339 53.050 0.022 0.000 0.838 366 N CB 1.794 40.240 38.487 -0.069 0.000 1.593 366 N HN -0.114 nan 8.380 nan 0.000 0.485 367 I N 0.616 121.332 120.570 0.244 0.000 2.569 367 I HA 0.349 4.519 4.170 0.000 0.000 0.290 367 I C -1.107 175.119 176.117 0.182 0.000 1.088 367 I CA -0.731 60.705 61.300 0.227 0.000 1.047 367 I CB 2.151 40.235 38.000 0.140 0.000 1.237 367 I HN 0.343 nan 8.210 nan 0.000 0.421 368 L N 5.450 126.650 121.223 -0.039 0.000 2.296 368 L HA 0.617 4.957 4.340 0.000 0.000 0.286 368 L C -0.644 176.303 176.870 0.128 0.000 1.023 368 L CA -0.301 54.506 54.840 -0.055 0.000 0.812 368 L CB 1.764 43.559 42.059 -0.439 0.000 1.223 368 L HN 0.739 nan 8.230 nan 0.000 0.421 372 I N 1.037 121.585 120.570 -0.037 0.000 2.330 372 I HA 0.431 4.601 4.170 0.000 0.000 0.289 372 I C -0.192 175.904 176.117 -0.033 0.000 1.001 372 I CA -0.994 60.281 61.300 -0.042 0.000 1.193 372 I CB 1.964 39.951 38.000 -0.022 0.000 1.345 372 I HN 0.027 nan 8.210 nan 0.000 0.461 373 V N 5.009 124.893 119.914 -0.050 0.000 2.417 373 V HA 0.412 4.532 4.120 0.000 0.000 0.291 373 V C -0.121 175.932 176.094 -0.069 0.000 1.024 373 V CA -0.363 61.907 62.300 -0.050 0.000 0.861 373 V CB 1.885 33.675 31.823 -0.055 0.000 0.985 373 V HN 0.740 nan 8.190 nan 0.000 0.436 374 S N 5.308 120.960 115.700 -0.080 0.000 2.756 374 S HA 0.591 5.061 4.470 0.000 0.000 0.303 374 S C -0.131 174.386 174.600 -0.138 0.000 1.135 374 S CA -0.660 57.453 58.200 -0.145 0.000 1.066 374 S CB 0.158 63.231 63.200 -0.212 0.000 1.008 374 S HN 0.694 nan 8.310 nan 0.000 0.482 375 R N 2.678 123.103 120.500 -0.125 0.000 3.322 375 R HA -0.155 4.185 4.340 0.000 0.000 0.266 375 R C 1.067 177.321 176.300 -0.076 0.000 1.072 375 R CA 1.051 57.092 56.100 -0.099 0.000 0.715 375 R CB -2.514 27.717 30.300 -0.114 0.000 1.199 375 R HN 1.752 nan 8.270 nan 0.000 0.421 376 G N -1.611 107.149 108.800 -0.066 0.000 2.212 376 G HA2 -0.354 3.606 3.960 0.000 0.000 0.266 376 G HA3 -0.354 3.606 3.960 0.000 0.000 0.266 376 G C 0.052 174.919 174.900 -0.054 0.000 0.978 376 G CA 0.738 45.805 45.100 -0.055 0.000 0.632 376 G HN 0.958 nan 8.290 nan 0.000 0.537 377 S N -0.285 115.378 115.700 -0.060 0.000 2.449 377 S HA 0.599 5.069 4.470 0.000 0.000 0.310 377 S C 0.321 174.918 174.600 -0.004 0.000 1.096 377 S CA -0.222 57.946 58.200 -0.053 0.000 1.095 377 S CB 1.590 64.727 63.200 -0.106 0.000 1.007 377 S HN 0.912 nan 8.310 nan 0.000 0.474 378 V N 7.787 127.723 119.914 0.036 0.000 2.403 378 V HA 0.125 4.245 4.120 0.000 0.000 0.265 378 V C 1.192 177.354 176.094 0.114 0.000 1.034 378 V CA 0.252 62.583 62.300 0.051 0.000 1.036 378 V CB -0.298 31.550 31.823 0.041 0.000 1.032 378 V HN 0.880 nan 8.190 nan 0.000 0.478 379 I N 1.857 122.467 120.570 0.066 0.000 3.956 379 I HA 0.695 4.865 4.170 0.000 0.000 0.333 379 I C 0.806 176.906 176.117 -0.029 0.000 1.302 379 I CA 0.271 61.615 61.300 0.073 0.000 1.122 379 I CB 0.325 38.371 38.000 0.078 0.000 1.013 379 I HN 0.591 nan 8.210 nan 0.000 0.405 380 G N 0.731 109.515 108.800 -0.026 0.000 2.495 380 G HA2 0.519 4.479 3.960 0.000 0.000 0.294 380 G HA3 0.519 4.479 3.960 0.000 0.000 0.294 380 G C -1.627 173.277 174.900 0.006 0.000 1.397 380 G CA -0.010 45.068 45.100 -0.037 0.000 0.790 380 G HN 0.435 nan 8.290 nan 0.000 0.486 381 V N -2.022 117.931 119.914 0.065 0.000 2.971 381 V HA 0.902 5.022 4.120 0.000 0.000 0.309 381 V C -0.956 175.253 176.094 0.192 0.000 1.130 381 V CA -0.870 61.496 62.300 0.111 0.000 0.964 381 V CB 1.556 33.444 31.823 0.108 0.000 1.029 381 V HN 1.024 nan 8.190 nan 0.000 0.427 382 V N 4.253 124.274 119.914 0.178 0.000 2.715 382 V HA 0.676 4.796 4.120 0.000 0.000 0.310 382 V C -0.124 176.191 176.094 0.367 0.000 1.054 382 V CA -0.440 62.007 62.300 0.245 0.000 0.928 382 V CB 1.596 33.575 31.823 0.259 0.000 1.007 382 V HN 1.097 nan 8.190 nan 0.000 0.437 386 N N 1.565 120.449 118.700 0.307 0.000 2.469 386 N HA -0.148 4.593 4.740 0.000 0.000 0.283 386 N C -0.533 174.926 175.510 -0.084 0.000 1.326 386 N CA 0.905 54.000 53.050 0.075 0.000 0.646 386 N CB -0.334 38.252 38.487 0.164 0.000 0.894 386 N HN 0.931 nan 8.380 nan 0.000 0.533 387 K N 2.077 122.148 120.400 -0.549 0.000 2.451 387 K HA 0.172 4.492 4.320 0.000 0.000 0.280 387 K C 1.287 177.747 176.600 -0.234 0.000 1.020 387 K CA 0.084 56.027 56.287 -0.575 0.000 1.008 387 K CB 0.187 32.129 32.500 -0.931 0.000 0.917 387 K HN 0.476 nan 8.250 nan 0.000 0.478 388 I N 1.621 122.120 120.570 -0.118 0.000 2.233 388 I HA -0.141 4.029 4.170 0.000 0.000 0.243 388 I C 0.481 176.550 176.117 -0.080 0.000 1.093 388 I CA 0.875 62.131 61.300 -0.072 0.000 1.380 388 I CB 0.067 38.045 38.000 -0.036 0.000 1.067 388 I HN 0.475 nan 8.210 nan 0.000 0.413 389 S N 0.795 116.446 115.700 -0.082 0.000 2.143 389 S HA 0.606 5.076 4.470 0.000 0.000 0.188 389 S C -0.010 174.541 174.600 -0.082 0.000 1.431 389 S CA -0.299 57.859 58.200 -0.069 0.000 1.253 389 S CB 0.693 63.864 63.200 -0.048 0.000 1.137 389 S HN 0.537 nan 8.310 nan 0.000 0.457 390 G N 0.385 109.119 108.800 -0.111 0.000 2.430 390 G HA2 0.380 4.340 3.960 0.000 0.000 0.300 390 G HA3 0.380 4.340 3.960 0.000 0.000 0.300 390 G C 0.178 174.991 174.900 -0.146 0.000 1.330 390 G CA -0.009 45.021 45.100 -0.117 0.000 0.813 390 G HN 0.091 nan 8.290 nan 0.000 0.487 391 S N -1.343 114.277 115.700 -0.133 0.000 2.486 391 S HA 0.622 5.092 4.470 0.000 0.000 0.220 391 S C 0.833 175.331 174.600 -0.170 0.000 1.011 391 S CA 1.782 59.908 58.200 -0.124 0.000 0.921 391 S CB -0.268 62.884 63.200 -0.081 0.000 0.785 391 S HN 2.228 nan 8.310 nan 0.000 0.517 392 A N -0.186 122.498 122.820 -0.226 0.000 2.522 392 A HA 0.572 4.893 4.320 0.000 0.000 0.291 392 A C -1.673 175.730 177.584 -0.301 0.000 1.039 392 A CA -0.854 51.026 52.037 -0.261 0.000 0.643 392 A CB -0.165 18.779 19.000 -0.094 0.000 1.310 392 A HN 0.229 nan 8.150 nan 0.000 0.436 393 F N 1.998 121.939 119.950 -0.015 0.000 2.443 393 F HA 0.464 4.991 4.527 0.000 0.000 0.353 393 F C 1.566 177.369 175.800 0.005 0.000 1.101 393 F CA 0.719 58.712 58.000 -0.011 0.000 1.226 393 F CB 1.208 40.201 39.000 -0.012 0.000 1.140 393 F HN 0.635 nan 8.300 nan 0.000 0.557 394 S N 1.817 117.629 115.700 0.186 0.000 2.655 394 S HA 0.247 4.717 4.470 0.000 0.000 0.265 394 S C 1.173 175.847 174.600 0.124 0.000 1.240 394 S CA -0.769 57.499 58.200 0.113 0.000 0.986 394 S CB 1.217 64.464 63.200 0.078 0.000 0.985 394 S HN 0.615 nan 8.310 nan 0.000 0.562 395 K N 0.575 121.028 120.400 0.089 0.000 2.097 395 K HA -0.049 4.271 4.320 0.000 0.000 0.206 395 K C 1.994 178.646 176.600 0.086 0.000 1.049 395 K CA 2.080 58.416 56.287 0.081 0.000 0.933 395 K CB -1.277 31.259 32.500 0.059 0.000 0.717 395 K HN 0.731 nan 8.250 nan 0.000 0.442 396 T N 1.362 115.966 114.554 0.082 0.000 2.684 396 T HA -0.130 4.220 4.350 0.000 0.000 0.267 396 T C 1.104 175.868 174.700 0.105 0.000 1.036 396 T CA 1.673 63.824 62.100 0.084 0.000 1.148 396 T CB -0.441 68.470 68.868 0.072 0.000 0.863 396 T HN 0.310 nan 8.240 nan 0.000 0.436 397 D N 0.790 121.260 120.400 0.117 0.000 2.116 397 D HA -0.123 4.517 4.640 0.000 0.000 0.193 397 D C 2.123 178.507 176.300 0.140 0.000 0.998 397 D CA 1.148 55.222 54.000 0.124 0.000 0.836 397 D CB -0.398 40.512 40.800 0.184 0.000 0.951 397 D HN 0.539 nan 8.370 nan 0.000 0.449 398 E N 0.301 120.587 120.200 0.143 0.000 2.058 398 E HA -0.208 4.142 4.350 0.000 0.000 0.194 398 E C 1.730 178.420 176.600 0.149 0.000 0.997 398 E CA 1.042 57.538 56.400 0.160 0.000 0.801 398 E CB 0.105 29.877 29.700 0.120 0.000 0.746 398 E HN 0.094 nan 8.360 nan 0.000 0.450 399 N N 0.800 119.569 118.700 0.116 0.000 2.166 399 N HA -0.121 4.619 4.740 0.000 0.000 0.186 399 N C 1.454 177.047 175.510 0.138 0.000 1.019 399 N CA 1.006 54.113 53.050 0.095 0.000 0.856 399 N CB -0.401 38.133 38.487 0.077 0.000 0.993 399 N HN 0.217 nan 8.380 nan 0.000 0.426 400 N N 0.312 119.127 118.700 0.191 0.000 2.207 400 N HA -0.072 4.668 4.740 0.000 0.000 0.182 400 N C 1.535 177.299 175.510 0.423 0.000 1.020 400 N CA 0.294 53.515 53.050 0.284 0.000 0.858 400 N CB -0.611 38.013 38.487 0.228 0.000 0.991 400 N HN 0.143 nan 8.380 nan 0.000 0.427 401 F N 2.353 122.385 119.950 0.137 0.000 2.126 401 F HA -0.031 4.496 4.527 0.000 0.000 0.299 401 F C 1.276 177.173 175.800 0.163 0.000 1.096 401 F CA 1.029 59.100 58.000 0.117 0.000 1.255 401 F CB -0.448 38.535 39.000 -0.029 0.000 0.997 401 F HN -0.137 nan 8.300 nan 0.000 0.479 405 A N -0.089 122.687 122.820 -0.072 0.000 1.970 405 A HA 0.032 4.352 4.320 0.000 0.000 0.216 405 A C 2.088 179.584 177.584 -0.147 0.000 1.170 405 A CA 1.605 53.560 52.037 -0.137 0.000 0.645 405 A CB -0.618 18.233 19.000 -0.249 0.000 0.816 405 A HN 0.204 nan 8.150 nan 0.000 0.447 406 V N -0.767 118.970 119.914 -0.295 0.000 2.469 406 V HA -0.236 3.884 4.120 0.000 0.000 0.251 406 V C 2.144 178.072 176.094 -0.276 0.000 1.064 406 V CA 2.292 64.380 62.300 -0.354 0.000 1.066 406 V CB -0.765 30.728 31.823 -0.551 0.000 0.667 406 V HN 0.542 nan 8.190 nan 0.000 0.461 407 F N -0.592 119.372 119.950 0.023 0.000 2.259 407 F HA -0.032 4.496 4.527 0.000 0.000 0.298 407 F C 2.587 178.422 175.800 0.059 0.000 1.088 407 F CA 1.318 59.353 58.000 0.057 0.000 1.358 407 F CB -1.440 37.630 39.000 0.116 0.000 1.040 407 F HN 0.228 nan 8.300 nan 0.000 0.505 408 C N 0.262 119.675 119.300 0.189 0.000 2.432 408 C HA -0.148 4.312 4.460 0.000 0.000 0.277 408 C C 3.162 178.194 174.990 0.070 0.000 1.249 408 C CA 1.054 60.139 59.018 0.112 0.000 1.725 408 C CB -1.518 26.264 27.740 0.069 0.000 2.028 408 C HN 0.527 nan 8.230 nan 0.000 0.477 409 A N 0.463 123.300 122.820 0.029 0.000 1.883 409 A HA -0.162 4.158 4.320 0.000 0.000 0.217 409 A C 2.118 179.749 177.584 0.078 0.000 1.186 409 A CA 1.750 53.800 52.037 0.022 0.000 0.624 409 A CB -0.680 18.300 19.000 -0.032 0.000 0.822 409 A HN 0.626 nan 8.150 nan 0.000 0.444 410 L N -0.968 120.310 121.223 0.091 0.000 2.056 410 L HA -0.176 4.164 4.340 0.000 0.000 0.207 410 L C 3.120 180.066 176.870 0.125 0.000 1.078 410 L CA 1.095 56.013 54.840 0.129 0.000 0.749 410 L CB -0.546 41.597 42.059 0.139 0.000 0.901 410 L HN 0.439 nan 8.230 nan 0.000 0.433 411 A N -0.303 122.589 122.820 0.120 0.000 1.877 411 A HA -0.187 4.133 4.320 0.000 0.000 0.216 411 A C 2.167 179.797 177.584 0.078 0.000 1.186 411 A CA 1.456 53.545 52.037 0.087 0.000 0.620 411 A CB -0.648 18.406 19.000 0.090 0.000 0.822 411 A HN 0.251 nan 8.150 nan 0.000 0.443 412 L N -0.696 120.580 121.223 0.088 0.000 2.046 412 L HA -0.159 4.181 4.340 0.000 0.000 0.208 412 L C 2.341 179.298 176.870 0.145 0.000 1.077 412 L CA 2.286 57.179 54.840 0.089 0.000 0.747 412 L CB -1.089 41.008 42.059 0.063 0.000 0.896 412 L HN 0.680 nan 8.230 nan 0.000 0.432 413 H N -2.063 117.027 119.070 0.033 0.000 2.319 413 H HA -0.249 4.307 4.556 0.000 0.000 0.299 413 H C 2.375 177.726 175.328 0.038 0.000 1.092 413 H CA 1.710 57.779 56.048 0.034 0.000 1.302 413 H CB 0.180 29.958 29.762 0.026 0.000 1.373 413 H HN 0.383 nan 8.280 nan 0.000 0.497 414 C N 0.736 120.051 119.300 0.025 0.000 2.398 414 C HA -0.229 4.231 4.460 0.000 0.000 0.276 414 C C 3.204 178.198 174.990 0.007 0.000 1.222 414 C CA 1.242 60.231 59.018 -0.049 0.000 1.746 414 C CB -1.322 26.395 27.740 -0.038 0.000 2.039 414 C HN 0.767 nan 8.230 nan 0.000 0.470 415 A N 0.122 122.968 122.820 0.043 0.000 1.978 415 A HA -0.124 4.196 4.320 0.000 0.000 0.220 415 A C 1.093 178.738 177.584 0.101 0.000 1.170 415 A CA 1.293 53.372 52.037 0.071 0.000 0.636 415 A CB -0.653 18.386 19.000 0.066 0.000 0.810 415 A HN 0.838 nan 8.150 nan 0.000 0.448 419 H N 0.000 119.065 119.070 -0.009 0.000 2.539 419 H HA 0.000 4.556 4.556 0.000 0.000 0.296 419 H CA 0.000 56.045 56.048 -0.004 0.000 1.023 419 H CB 0.000 29.742 29.762 -0.033 0.000 1.292 419 H HN 0.000 nan 8.280 nan 0.000 0.496