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 2ayg_1_B DATA FIRST_RESID 281 DATA SEQUENCE SSATPIVQFQ GESNCLKCFR YRLDKHRHLF DLISSTWHWA SPKAPHKHAI DATA SEQUENCE VTVTYHSEEQ RQQFLNVVKI PPTIRHKLGF MSMHLL 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 281 S HA 0.000 nan 4.470 nan 0.000 0.327 281 S C 0.000 174.535 174.600 -0.108 0.000 1.055 281 S CA 0.000 58.130 58.200 -0.117 0.000 1.107 281 S CB 0.000 63.099 63.200 -0.167 0.000 0.593 282 S N 3.138 118.789 115.700 -0.080 0.000 2.967 282 S HA 0.511 4.962 4.470 -0.031 0.000 0.254 282 S C 0.821 175.368 174.600 -0.089 0.000 1.089 282 S CA 0.303 58.470 58.200 -0.056 0.000 1.183 282 S CB -0.811 62.386 63.200 -0.005 0.000 0.848 282 S HN 0.914 nan 8.310 nan 0.000 0.477 283 A N 0.736 123.468 122.820 -0.146 0.000 2.332 283 A HA 0.572 4.873 4.320 -0.031 0.000 0.258 283 A C 0.412 178.026 177.584 0.049 0.000 1.087 283 A CA -0.178 51.782 52.037 -0.129 0.000 0.802 283 A CB 0.382 19.017 19.000 -0.609 0.000 1.042 283 A HN 0.431 nan 8.150 nan 0.000 0.489 284 T N 3.324 117.990 114.554 0.186 0.000 2.792 284 T HA 0.559 4.891 4.350 -0.031 0.000 0.280 284 T C -2.797 172.122 174.700 0.366 0.000 0.990 284 T CA -0.984 61.242 62.100 0.211 0.000 0.960 284 T CB 1.465 70.383 68.868 0.082 0.000 0.939 284 T HN 0.515 nan 8.240 nan 0.000 0.439 285 P HA 0.339 nan 4.420 nan 0.000 0.271 285 P C -0.851 176.577 177.300 0.213 0.000 1.226 285 P CA -0.262 62.936 63.100 0.163 0.000 0.765 285 P CB 0.200 31.996 31.700 0.159 0.000 0.835 286 I N 0.624 121.220 120.570 0.043 0.000 3.174 286 I HA 0.742 4.893 4.170 -0.031 0.000 0.313 286 I C -1.091 175.074 176.117 0.079 0.000 1.155 286 I CA -1.451 59.947 61.300 0.164 0.000 0.977 286 I CB 2.424 40.462 38.000 0.064 0.000 1.248 286 I HN -0.032 nan 8.210 nan 0.000 0.453 287 V N 2.111 122.116 119.914 0.153 0.000 2.638 287 V HA 0.477 4.579 4.120 -0.031 0.000 0.306 287 V C -0.658 175.326 176.094 -0.183 0.000 1.052 287 V CA -0.402 61.845 62.300 -0.088 0.000 0.885 287 V CB 1.618 33.402 31.823 -0.065 0.000 0.999 287 V HN 0.879 nan 8.190 nan 0.000 0.424 288 Q N 3.078 122.700 119.800 -0.296 0.000 2.282 288 Q HA 0.708 5.029 4.340 -0.031 0.000 0.260 288 Q C -1.957 173.846 176.000 -0.328 0.000 0.964 288 Q CA -0.413 55.313 55.803 -0.127 0.000 0.880 288 Q CB 1.629 30.360 28.738 -0.012 0.000 1.286 288 Q HN 0.604 nan 8.270 nan 0.000 0.445 289 F N 1.797 121.807 119.950 0.100 0.000 2.520 289 F HA 0.437 4.948 4.527 -0.027 0.000 0.322 289 F C -0.432 175.394 175.800 0.044 0.000 1.103 289 F CA -0.598 57.471 58.000 0.114 0.000 0.926 289 F CB 2.198 41.312 39.000 0.190 0.000 1.154 289 F HN 0.486 nan 8.300 nan 0.000 0.453 290 Q N 1.620 121.552 119.800 0.219 0.000 2.359 290 Q HA 0.870 5.191 4.340 -0.031 0.000 0.274 290 Q C -0.423 175.661 176.000 0.141 0.000 1.074 290 Q CA -1.278 54.620 55.803 0.158 0.000 0.810 290 Q CB 3.239 32.048 28.738 0.118 0.000 1.342 290 Q HN 0.947 nan 8.270 nan 0.000 0.427 291 G N 0.450 109.292 108.800 0.070 0.000 2.327 291 G HA2 0.059 4.000 3.960 -0.031 0.000 0.291 291 G HA3 0.059 4.000 3.960 -0.031 0.000 0.291 291 G C -1.610 173.245 174.900 -0.076 0.000 1.290 291 G CA -0.915 44.138 45.100 -0.078 0.000 0.857 291 G HN 0.465 nan 8.290 nan 0.000 0.520 292 E N 0.493 120.632 120.200 -0.101 0.000 2.465 292 E HA 0.164 4.495 4.350 -0.031 0.000 0.260 292 E C 1.888 178.475 176.600 -0.022 0.000 0.980 292 E CA 0.670 57.029 56.400 -0.068 0.000 0.927 292 E CB 1.220 30.878 29.700 -0.070 0.000 0.934 292 E HN 0.723 nan 8.360 nan 0.000 0.459 293 S N 4.061 119.757 115.700 -0.007 0.000 2.370 293 S HA -0.298 4.154 4.470 -0.031 0.000 0.226 293 S C 1.649 176.266 174.600 0.029 0.000 1.033 293 S CA 1.877 60.090 58.200 0.022 0.000 1.011 293 S CB -0.252 62.965 63.200 0.027 0.000 0.852 293 S HN 0.699 nan 8.310 nan 0.000 0.457 294 N N 0.989 119.698 118.700 0.015 0.000 2.058 294 N HA -0.148 4.574 4.740 -0.031 0.000 0.191 294 N C 2.192 177.717 175.510 0.025 0.000 1.037 294 N CA 2.265 55.327 53.050 0.019 0.000 0.848 294 N CB -0.795 37.696 38.487 0.005 0.000 1.021 294 N HN 0.769 nan 8.380 nan 0.000 0.422 295 C N -0.310 118.995 119.300 0.009 0.000 2.422 295 C HA 0.045 4.486 4.460 -0.031 0.000 0.279 295 C C 2.568 177.590 174.990 0.053 0.000 1.305 295 C CA -0.010 59.014 59.018 0.009 0.000 1.757 295 C CB -1.732 25.990 27.740 -0.030 0.000 1.962 295 C HN 0.462 nan 8.230 nan 0.000 0.499 296 L N 1.440 122.699 121.223 0.061 0.000 1.970 296 L HA -0.219 4.103 4.340 -0.031 0.000 0.212 296 L C 3.062 180.015 176.870 0.138 0.000 1.071 296 L CA 2.412 57.322 54.840 0.117 0.000 0.751 296 L CB -0.736 41.380 42.059 0.094 0.000 0.889 296 L HN 0.451 nan 8.230 nan 0.000 0.432 297 K N -0.235 120.224 120.400 0.098 0.000 2.032 297 K HA -0.276 4.025 4.320 -0.031 0.000 0.218 297 K C 2.066 178.738 176.600 0.120 0.000 1.054 297 K CA 2.537 58.882 56.287 0.096 0.000 0.941 297 K CB -0.313 32.234 32.500 0.080 0.000 0.720 297 K HN 0.440 nan 8.250 nan 0.000 0.449 298 C N 0.256 119.622 119.300 0.109 0.000 2.448 298 C HA 0.005 4.447 4.460 -0.031 0.000 0.280 298 C C 2.342 177.437 174.990 0.175 0.000 1.398 298 C CA -0.227 58.853 59.018 0.103 0.000 1.774 298 C CB -1.277 26.475 27.740 0.019 0.000 1.888 298 C HN 0.548 nan 8.230 nan 0.000 0.519 299 F N 2.565 122.511 119.950 -0.008 0.000 2.102 299 F HA -0.092 4.415 4.527 -0.033 0.000 0.298 299 F C 2.615 178.402 175.800 -0.022 0.000 1.105 299 F CA 1.757 59.728 58.000 -0.048 0.000 1.239 299 F CB -0.793 38.126 39.000 -0.134 0.000 0.991 299 F HN 0.089 nan 8.300 nan 0.000 0.474 300 R N -0.844 119.556 120.500 -0.166 0.000 2.115 300 R HA -0.317 4.004 4.340 -0.031 0.000 0.239 300 R C 2.489 178.763 176.300 -0.043 0.000 1.133 300 R CA 2.385 58.360 56.100 -0.209 0.000 0.935 300 R CB -1.343 28.925 30.300 -0.053 0.000 0.853 300 R HN 0.516 nan 8.270 nan 0.000 0.433 301 Y N 0.709 120.978 120.300 -0.051 0.000 2.081 301 Y HA -0.327 4.204 4.550 -0.031 0.000 0.280 301 Y C 2.441 178.344 175.900 0.006 0.000 1.163 301 Y CA 2.127 60.225 58.100 -0.004 0.000 1.135 301 Y CB -0.100 38.370 38.460 0.016 0.000 0.970 301 Y HN 0.097 nan 8.280 nan 0.000 0.498 302 R N 0.282 121.022 120.500 0.400 0.000 2.083 302 R HA -0.164 4.158 4.340 -0.031 0.000 0.237 302 R C 1.912 178.323 176.300 0.184 0.000 1.137 302 R CA 1.514 57.795 56.100 0.301 0.000 0.951 302 R CB -0.597 29.837 30.300 0.223 0.000 0.851 302 R HN 0.383 nan 8.270 nan 0.000 0.434 303 L N 2.459 123.684 121.223 0.002 0.000 3.084 303 L HA -0.113 4.208 4.340 -0.031 0.000 0.266 303 L C -0.196 176.826 176.870 0.253 0.000 1.149 303 L CA 0.233 55.093 54.840 0.033 0.000 0.931 303 L CB -0.650 41.206 42.059 -0.337 0.000 1.211 303 L HN 0.223 nan 8.230 nan 0.000 0.428 304 D N 1.533 121.956 120.400 0.038 0.000 3.204 304 D HA -0.228 4.393 4.640 -0.031 0.000 0.197 304 D C 1.184 177.526 176.300 0.069 0.000 1.131 304 D CA 0.767 54.779 54.000 0.020 0.000 0.844 304 D CB 0.058 40.842 40.800 -0.026 0.000 1.088 304 D HN 0.489 nan 8.370 nan 0.000 0.424 305 K N -1.477 118.961 120.400 0.063 0.000 2.226 305 K HA -0.012 4.290 4.320 -0.031 0.000 0.140 305 K C 0.258 176.681 176.600 -0.294 0.000 2.039 305 K CA 0.006 56.250 56.287 -0.071 0.000 1.172 305 K CB 0.499 32.995 32.500 -0.007 0.000 2.136 305 K HN 0.173 nan 8.250 nan 0.000 0.492 306 H N -0.042 119.114 119.070 0.144 0.000 2.865 306 H HA 0.296 4.834 4.556 -0.031 0.000 0.247 306 H C 1.109 176.500 175.328 0.104 0.000 1.181 306 H CA -0.158 55.959 56.048 0.115 0.000 0.975 306 H CB 0.953 30.791 29.762 0.126 0.000 1.899 306 H HN -0.015 nan 8.280 nan 0.000 0.651 307 R N 1.082 121.660 120.500 0.129 0.000 2.134 307 R HA -0.202 4.119 4.340 -0.031 0.000 0.248 307 R C 1.729 177.884 176.300 -0.242 0.000 1.143 307 R CA 2.166 58.202 56.100 -0.108 0.000 0.957 307 R CB -0.176 30.096 30.300 -0.046 0.000 0.867 307 R HN 0.596 nan 8.270 nan 0.000 0.441 308 H N -0.738 118.299 119.070 -0.055 0.000 2.563 308 H HA -0.020 4.518 4.556 -0.031 0.000 0.272 308 H C 1.267 176.631 175.328 0.061 0.000 1.005 308 H CA 0.608 56.634 56.048 -0.036 0.000 1.171 308 H CB -0.049 29.712 29.762 -0.001 0.000 1.351 308 H HN 0.328 nan 8.280 nan 0.000 0.602 309 L N 0.071 121.194 121.223 -0.168 0.000 2.693 309 L HA 0.219 4.541 4.340 -0.031 0.000 0.235 309 L C -0.553 176.629 176.870 0.519 0.000 1.127 309 L CA -0.212 54.745 54.840 0.195 0.000 0.914 309 L CB 0.330 42.565 42.059 0.294 0.000 1.193 309 L HN 0.183 nan 8.230 nan 0.000 0.502 310 F N -5.752 114.279 119.950 0.134 0.000 2.741 310 F HA 0.389 4.897 4.527 -0.033 0.000 0.311 310 F C 0.086 175.888 175.800 0.004 0.000 1.149 310 F CA -1.185 56.810 58.000 -0.009 0.000 0.930 310 F CB 0.626 39.369 39.000 -0.428 0.000 1.312 310 F HN -0.316 nan 8.300 nan 0.000 0.450 311 D N 0.862 121.272 120.400 0.017 0.000 2.196 311 D HA 0.247 4.868 4.640 -0.031 0.000 0.228 311 D C 0.008 176.276 176.300 -0.054 0.000 1.028 311 D CA 1.402 55.345 54.000 -0.094 0.000 0.924 311 D CB 0.181 40.751 40.800 -0.382 0.000 1.025 311 D HN 0.475 nan 8.370 nan 0.000 0.438 312 L N 0.118 121.336 121.223 -0.010 0.000 2.303 312 L HA 0.545 4.867 4.340 -0.031 0.000 0.266 312 L C -0.529 176.389 176.870 0.079 0.000 1.011 312 L CA -0.969 53.887 54.840 0.027 0.000 0.818 312 L CB 2.560 44.591 42.059 -0.048 0.000 1.326 312 L HN 0.154 nan 8.230 nan 0.000 0.435 313 I N 0.649 121.263 120.570 0.072 0.000 2.649 313 I HA 0.231 4.382 4.170 -0.031 0.000 0.289 313 I C -0.236 175.896 176.117 0.026 0.000 1.222 313 I CA -0.156 61.161 61.300 0.029 0.000 1.046 313 I CB 2.112 40.139 38.000 0.045 0.000 1.272 313 I HN 0.731 nan 8.210 nan 0.000 0.425 314 S N 4.742 120.470 115.700 0.046 0.000 2.603 314 S HA 0.462 4.913 4.470 -0.031 0.000 0.268 314 S C 0.410 175.067 174.600 0.095 0.000 1.317 314 S CA -0.200 58.038 58.200 0.064 0.000 1.012 314 S CB 1.341 64.609 63.200 0.113 0.000 0.926 314 S HN 0.751 nan 8.310 nan 0.000 0.539 315 S N 1.490 117.238 115.700 0.080 0.000 2.612 315 S HA 0.262 4.713 4.470 -0.031 0.000 0.253 315 S C 0.024 174.747 174.600 0.204 0.000 1.346 315 S CA -0.592 57.669 58.200 0.103 0.000 0.976 315 S CB -0.675 62.563 63.200 0.064 0.000 0.949 315 S HN 0.867 nan 8.310 nan 0.000 0.584 316 T N 2.703 117.362 114.554 0.175 0.000 2.723 316 T HA 0.349 4.680 4.350 -0.031 0.000 0.297 316 T C 0.033 174.877 174.700 0.240 0.000 0.925 316 T CA -0.623 61.588 62.100 0.185 0.000 1.030 316 T CB -0.443 68.498 68.868 0.121 0.000 0.905 316 T HN 0.684 nan 8.240 nan 0.000 0.502 317 W N 4.227 125.502 121.300 -0.041 0.000 2.703 317 W HA 0.648 5.287 4.660 -0.035 0.000 0.359 317 W C -0.203 176.243 176.519 -0.121 0.000 1.168 317 W CA -1.003 56.246 57.345 -0.160 0.000 1.177 317 W CB 0.511 29.797 29.460 -0.291 0.000 1.434 317 W HN 0.705 nan 8.180 nan 0.000 0.618 318 H N -2.339 116.698 119.070 -0.055 0.000 2.943 318 H HA 0.394 4.932 4.556 -0.031 0.000 0.323 318 H C -1.656 173.519 175.328 -0.254 0.000 1.296 318 H CA -1.266 54.616 56.048 -0.277 0.000 1.155 318 H CB 0.592 30.298 29.762 -0.094 0.000 1.882 318 H HN 0.532 nan 8.280 nan 0.000 0.553 319 W N 0.261 121.608 121.300 0.078 0.000 2.304 319 W HA 0.511 5.151 4.660 -0.034 0.000 0.313 319 W C 0.646 177.268 176.519 0.172 0.000 1.323 319 W CA -0.213 57.185 57.345 0.088 0.000 1.223 319 W CB 1.034 30.478 29.460 -0.027 0.000 1.237 319 W HN 0.802 nan 8.180 nan 0.000 0.535 320 A N 2.346 125.378 122.820 0.354 0.000 2.390 320 A HA 0.160 4.462 4.320 -0.031 0.000 0.232 320 A C 0.783 178.491 177.584 0.208 0.000 1.233 320 A CA -0.115 52.085 52.037 0.271 0.000 0.907 320 A CB -0.465 18.614 19.000 0.132 0.000 0.967 320 A HN 0.437 nan 8.150 nan 0.000 0.512 321 S N 0.310 116.137 115.700 0.211 0.000 2.592 321 S HA 0.372 4.823 4.470 -0.031 0.000 0.271 321 S C -1.542 173.121 174.600 0.106 0.000 1.326 321 S CA -0.925 57.355 58.200 0.134 0.000 1.024 321 S CB 0.406 63.671 63.200 0.108 0.000 0.921 321 S HN 0.061 nan 8.310 nan 0.000 0.527 322 P HA -0.262 nan 4.420 nan 0.000 0.236 322 P C 1.030 178.357 177.300 0.045 0.000 1.136 322 P CA 1.862 64.992 63.100 0.050 0.000 0.948 322 P CB 0.134 31.855 31.700 0.034 0.000 0.766 323 K N -4.101 116.323 120.400 0.039 0.000 2.757 323 K HA 0.346 4.648 4.320 -0.031 0.000 0.201 323 K C 1.169 177.766 176.600 -0.005 0.000 1.495 323 K CA 1.003 57.300 56.287 0.015 0.000 1.090 323 K CB 0.410 32.917 32.500 0.012 0.000 1.796 323 K HN 0.055 nan 8.250 nan 0.000 0.523 324 A N 1.258 124.071 122.820 -0.011 0.000 3.596 324 A HA 0.459 4.760 4.320 -0.031 0.000 0.189 324 A C -1.816 175.698 177.584 -0.118 0.000 1.478 324 A CA -0.019 52.009 52.037 -0.016 0.000 1.680 324 A CB -0.599 18.422 19.000 0.035 0.000 1.562 324 A HN 0.166 nan 8.150 nan 0.000 0.575 325 P HA 0.249 nan 4.420 nan 0.000 0.295 325 P C -0.601 176.720 177.300 0.036 0.000 1.274 325 P CA 0.654 63.696 63.100 -0.097 0.000 0.943 325 P CB 0.596 32.209 31.700 -0.145 0.000 1.462 326 H N -2.501 116.576 119.070 0.011 0.000 2.938 326 H HA 0.267 4.804 4.556 -0.032 0.000 0.273 326 H C -0.836 174.540 175.328 0.079 0.000 1.380 326 H CA -0.554 55.486 56.048 -0.014 0.000 1.314 326 H CB 0.269 29.925 29.762 -0.176 0.000 1.880 326 H HN -0.364 nan 8.280 nan 0.000 0.489 327 K N 0.184 120.766 120.400 0.305 0.000 2.400 327 K HA 0.079 4.380 4.320 -0.031 0.000 0.194 327 K C 0.085 176.899 176.600 0.356 0.000 1.033 327 K CA 0.026 56.466 56.287 0.254 0.000 1.021 327 K CB 0.041 32.658 32.500 0.195 0.000 0.808 327 K HN 0.451 nan 8.250 nan 0.000 0.505 328 H N 0.160 119.475 119.070 0.408 0.000 2.732 328 H HA 0.160 4.698 4.556 -0.030 0.000 0.351 328 H C 0.297 175.707 175.328 0.137 0.000 1.090 328 H CA -0.746 55.446 56.048 0.239 0.000 1.431 328 H CB 0.889 30.752 29.762 0.169 0.000 1.447 328 H HN 0.132 nan 8.280 nan 0.000 0.582 329 A N 3.494 126.406 122.820 0.153 0.000 2.386 329 A HA 0.440 4.742 4.320 -0.031 0.000 0.246 329 A C 0.108 177.668 177.584 -0.039 0.000 1.089 329 A CA -0.061 52.003 52.037 0.045 0.000 0.790 329 A CB 0.223 19.249 19.000 0.043 0.000 1.042 329 A HN 0.667 nan 8.150 nan 0.000 0.497 330 I N -0.444 119.961 120.570 -0.274 0.000 2.802 330 I HA 0.503 4.654 4.170 -0.031 0.000 0.298 330 I C -1.242 174.690 176.117 -0.308 0.000 1.176 330 I CA -0.804 60.224 61.300 -0.453 0.000 1.025 330 I CB 2.342 39.601 38.000 -1.235 0.000 1.243 330 I HN 0.308 nan 8.210 nan 0.000 0.424 331 V N 2.646 122.574 119.914 0.024 0.000 2.668 331 V HA 0.386 4.487 4.120 -0.031 0.000 0.304 331 V C -0.392 175.925 176.094 0.372 0.000 1.071 331 V CA -0.394 62.051 62.300 0.241 0.000 0.894 331 V CB 2.453 34.390 31.823 0.190 0.000 1.008 331 V HN 0.807 nan 8.190 nan 0.000 0.425 332 T N 4.328 119.130 114.554 0.413 0.000 2.837 332 T HA 0.679 5.011 4.350 -0.031 0.000 0.285 332 T C -0.332 174.454 174.700 0.143 0.000 0.984 332 T CA -0.354 61.929 62.100 0.305 0.000 1.049 332 T CB 1.634 70.672 68.868 0.283 0.000 0.947 332 T HN 0.374 nan 8.240 nan 0.000 0.472 333 V N 2.818 122.780 119.914 0.079 0.000 2.769 333 V HA 0.786 4.888 4.120 -0.031 0.000 0.312 333 V C 0.426 176.302 176.094 -0.364 0.000 1.061 333 V CA -0.875 61.298 62.300 -0.211 0.000 0.931 333 V CB 2.123 33.707 31.823 -0.399 0.000 1.010 333 V HN 1.097 nan 8.190 nan 0.000 0.433 334 T N 0.870 115.113 114.554 -0.519 0.000 2.926 334 T HA 0.818 5.149 4.350 -0.031 0.000 0.289 334 T C -1.483 172.786 174.700 -0.719 0.000 1.054 334 T CA -0.560 61.275 62.100 -0.442 0.000 1.015 334 T CB 1.901 70.667 68.868 -0.171 0.000 1.167 334 T HN 0.434 nan 8.240 nan 0.000 0.526 335 Y N -0.495 119.789 120.300 -0.027 0.000 2.479 335 Y HA 0.389 4.921 4.550 -0.031 0.000 0.338 335 Y C 0.706 176.601 175.900 -0.008 0.000 1.055 335 Y CA -0.986 57.125 58.100 0.019 0.000 1.023 335 Y CB 1.539 40.016 38.460 0.029 0.000 1.287 335 Y HN 0.819 nan 8.280 nan 0.000 0.447 336 H N 0.353 119.536 119.070 0.188 0.000 2.560 336 H HA 0.115 4.652 4.556 -0.031 0.000 0.283 336 H C 0.039 175.447 175.328 0.133 0.000 1.028 336 H CA 0.980 57.104 56.048 0.127 0.000 1.221 336 H CB 0.102 29.920 29.762 0.092 0.000 1.363 336 H HN 0.498 nan 8.280 nan 0.000 0.594 337 S N -2.236 113.622 115.700 0.263 0.000 2.714 337 S HA 0.044 4.495 4.470 -0.031 0.000 0.284 337 S C 0.370 175.059 174.600 0.149 0.000 1.019 337 S CA -0.970 57.341 58.200 0.185 0.000 0.856 337 S CB 1.003 64.296 63.200 0.155 0.000 1.075 337 S HN 0.196 nan 8.310 nan 0.000 0.455 338 E N 1.266 121.541 120.200 0.124 0.000 2.070 338 E HA -0.268 4.063 4.350 -0.031 0.000 0.197 338 E C 1.698 178.321 176.600 0.038 0.000 1.004 338 E CA 1.672 58.113 56.400 0.069 0.000 0.805 338 E CB -0.204 29.559 29.700 0.105 0.000 0.744 338 E HN 0.830 nan 8.360 nan 0.000 0.451 339 E N 0.993 121.233 120.200 0.067 0.000 2.130 339 E HA -0.276 4.056 4.350 -0.031 0.000 0.196 339 E C 2.225 178.871 176.600 0.076 0.000 0.998 339 E CA 1.249 57.688 56.400 0.064 0.000 0.806 339 E CB 0.009 29.751 29.700 0.070 0.000 0.738 339 E HN 0.216 nan 8.360 nan 0.000 0.459 340 Q N 0.381 120.245 119.800 0.107 0.000 2.245 340 Q HA -0.128 4.194 4.340 -0.031 0.000 0.201 340 Q C 2.265 178.339 176.000 0.123 0.000 0.955 340 Q CA 0.509 56.406 55.803 0.157 0.000 0.870 340 Q CB -0.005 28.869 28.738 0.228 0.000 0.945 340 Q HN 0.183 nan 8.270 nan 0.000 0.461 341 R N 0.013 120.475 120.500 -0.065 0.000 2.092 341 R HA -0.137 4.184 4.340 -0.031 0.000 0.231 341 R C 2.052 178.239 176.300 -0.189 0.000 1.119 341 R CA 1.011 56.802 56.100 -0.515 0.000 0.970 341 R CB 0.097 29.977 30.300 -0.699 0.000 0.864 341 R HN 0.224 nan 8.270 nan 0.000 0.440 342 Q N 0.921 120.689 119.800 -0.053 0.000 1.975 342 Q HA -0.221 4.101 4.340 -0.031 0.000 0.205 342 Q C 1.957 178.008 176.000 0.086 0.000 0.990 342 Q CA 1.757 57.573 55.803 0.021 0.000 0.845 342 Q CB -0.518 28.236 28.738 0.027 0.000 0.913 342 Q HN 0.241 nan 8.270 nan 0.000 0.420 343 Q N -0.363 119.504 119.800 0.112 0.000 2.268 343 Q HA -0.160 4.161 4.340 -0.031 0.000 0.210 343 Q C 1.767 177.879 176.000 0.188 0.000 0.988 343 Q CA 1.430 57.318 55.803 0.141 0.000 0.883 343 Q CB -0.573 28.258 28.738 0.154 0.000 0.911 343 Q HN 0.400 nan 8.270 nan 0.000 0.430 344 F N -0.903 119.088 119.950 0.068 0.000 2.163 344 F HA -0.034 4.475 4.527 -0.030 0.000 0.297 344 F C 1.452 177.293 175.800 0.069 0.000 1.094 344 F CA 0.887 58.951 58.000 0.107 0.000 1.290 344 F CB 0.026 39.150 39.000 0.206 0.000 1.017 344 F HN 0.061 nan 8.300 nan 0.000 0.483 345 L N 0.342 121.696 121.223 0.218 0.000 2.217 345 L HA -0.180 4.141 4.340 -0.031 0.000 0.211 345 L C 2.068 178.942 176.870 0.008 0.000 1.107 345 L CA 0.601 55.509 54.840 0.113 0.000 0.783 345 L CB -0.854 41.304 42.059 0.165 0.000 0.919 345 L HN 0.150 nan 8.230 nan 0.000 0.442 346 N N 0.078 118.790 118.700 0.020 0.000 2.028 346 N HA -0.156 4.566 4.740 -0.031 0.000 0.194 346 N C 1.876 177.365 175.510 -0.035 0.000 1.050 346 N CA 1.403 54.456 53.050 0.006 0.000 0.848 346 N CB -0.785 37.721 38.487 0.031 0.000 1.038 346 N HN 0.070 nan 8.380 nan 0.000 0.423 347 V N 0.999 120.883 119.914 -0.049 0.000 2.515 347 V HA -0.041 4.061 4.120 -0.031 0.000 0.250 347 V C 0.892 176.884 176.094 -0.171 0.000 1.058 347 V CA 0.709 62.977 62.300 -0.054 0.000 1.064 347 V CB -0.144 31.697 31.823 0.030 0.000 0.675 347 V HN 0.005 nan 8.190 nan 0.000 0.461 348 V N 0.948 120.656 119.914 -0.345 0.000 2.539 348 V HA 0.298 4.400 4.120 -0.031 0.000 0.292 348 V C -0.212 175.729 176.094 -0.255 0.000 1.045 348 V CA -0.963 61.048 62.300 -0.481 0.000 0.945 348 V CB 1.633 32.902 31.823 -0.924 0.000 0.993 348 V HN 0.405 nan 8.190 nan 0.000 0.464 349 K N 4.983 125.273 120.400 -0.183 0.000 2.263 349 K HA 0.525 4.826 4.320 -0.031 0.000 0.282 349 K C -0.969 175.550 176.600 -0.135 0.000 1.089 349 K CA -0.118 56.102 56.287 -0.113 0.000 0.907 349 K CB 0.109 32.574 32.500 -0.058 0.000 1.148 349 K HN 0.387 nan 8.250 nan 0.000 0.470 350 I N 5.081 125.542 120.570 -0.181 0.000 2.301 350 I HA 0.153 4.304 4.170 -0.031 0.000 0.292 350 I C -1.894 174.025 176.117 -0.330 0.000 1.046 350 I CA -2.231 58.880 61.300 -0.316 0.000 1.282 350 I CB 0.071 37.923 38.000 -0.247 0.000 1.409 350 I HN 0.476 nan 8.210 nan 0.000 0.484 351 P HA -0.058 nan 4.420 nan 0.000 0.261 351 P C -1.886 175.279 177.300 -0.225 0.000 1.165 351 P CA -0.785 62.135 63.100 -0.301 0.000 0.759 351 P CB -0.052 31.435 31.700 -0.356 0.000 0.772 352 P HA -0.194 nan 4.420 nan 0.000 0.216 352 P C 1.418 178.659 177.300 -0.098 0.000 1.150 352 P CA 1.686 64.722 63.100 -0.106 0.000 0.843 352 P CB -0.252 31.400 31.700 -0.080 0.000 0.787 353 T N -0.449 114.041 114.554 -0.107 0.000 3.098 353 T HA 0.007 4.339 4.350 -0.031 0.000 0.266 353 T C 0.959 175.603 174.700 -0.093 0.000 1.145 353 T CA 0.070 62.113 62.100 -0.094 0.000 1.092 353 T CB -0.791 68.022 68.868 -0.092 0.000 0.908 353 T HN 0.132 nan 8.240 nan 0.000 0.526 354 I N -0.815 119.693 120.570 -0.104 0.000 2.533 354 I HA 0.622 4.773 4.170 -0.031 0.000 0.290 354 I C -0.814 175.306 176.117 0.006 0.000 1.056 354 I CA -1.316 59.954 61.300 -0.051 0.000 1.057 354 I CB 2.127 40.085 38.000 -0.070 0.000 1.240 354 I HN -0.205 nan 8.210 nan 0.000 0.423 355 R N 5.216 125.758 120.500 0.071 0.000 2.536 355 R HA 0.531 4.852 4.340 -0.031 0.000 0.279 355 R C -0.876 175.524 176.300 0.167 0.000 1.001 355 R CA -0.338 55.821 56.100 0.098 0.000 1.027 355 R CB 0.881 31.224 30.300 0.072 0.000 1.096 355 R HN 0.878 nan 8.270 nan 0.000 0.502 356 H N 0.708 119.746 119.070 -0.054 0.000 2.908 356 H HA 0.641 5.181 4.556 -0.027 0.000 0.350 356 H C -1.445 173.763 175.328 -0.199 0.000 1.217 356 H CA -1.090 54.830 56.048 -0.214 0.000 1.168 356 H CB 1.540 31.088 29.762 -0.356 0.000 1.891 356 H HN 0.525 nan 8.280 nan 0.000 0.566 357 K N 0.739 120.820 120.400 -0.533 0.000 2.562 357 K HA 0.435 4.737 4.320 -0.031 0.000 0.267 357 K C -1.112 175.232 176.600 -0.428 0.000 0.938 357 K CA -0.605 55.407 56.287 -0.457 0.000 0.840 357 K CB 2.664 35.020 32.500 -0.240 0.000 1.390 357 K HN 0.435 nan 8.250 nan 0.000 0.428 358 L N 1.235 122.236 121.223 -0.371 0.000 2.344 358 L HA 0.852 5.173 4.340 -0.031 0.000 0.272 358 L C 0.471 177.156 176.870 -0.309 0.000 1.035 358 L CA -0.722 53.920 54.840 -0.331 0.000 0.807 358 L CB 1.551 43.407 42.059 -0.338 0.000 1.237 358 L HN 0.880 nan 8.230 nan 0.000 0.442 359 G N 0.722 109.292 108.800 -0.383 0.000 2.554 359 G HA2 0.637 4.579 3.960 -0.031 0.000 0.306 359 G HA3 0.637 4.579 3.960 -0.031 0.000 0.306 359 G C -1.987 172.565 174.900 -0.581 0.000 1.320 359 G CA -0.500 44.361 45.100 -0.399 0.000 0.800 359 G HN 0.292 nan 8.290 nan 0.000 0.481 360 F N 0.079 120.038 119.950 0.016 0.000 2.588 360 F HA 0.769 5.296 4.527 -0.000 0.000 0.314 360 F C 0.499 176.305 175.800 0.009 0.000 1.069 360 F CA -0.923 57.085 58.000 0.013 0.000 0.931 360 F CB 2.569 41.569 39.000 -0.000 0.000 1.260 360 F HN 0.608 nan 8.300 nan 0.000 0.465 361 M N -0.306 119.405 119.600 0.184 0.000 2.591 361 M HA 0.661 5.122 4.480 -0.031 0.000 0.306 361 M C -0.889 175.408 176.300 -0.005 0.000 1.190 361 M CA -0.836 54.509 55.300 0.075 0.000 0.889 361 M CB 1.989 34.611 32.600 0.037 0.000 1.728 361 M HN 0.371 nan 8.290 nan 0.000 0.458 362 S N 2.506 118.142 115.700 -0.108 0.000 2.563 362 S HA 0.026 4.478 4.470 -0.031 0.000 0.294 362 S C 0.863 175.249 174.600 -0.357 0.000 1.279 362 S CA -0.382 57.633 58.200 -0.308 0.000 1.069 362 S CB 0.662 63.533 63.200 -0.549 0.000 0.828 362 S HN 0.895 nan 8.310 nan 0.000 0.497 363 M N 2.950 122.371 119.600 -0.297 0.000 2.374 363 M HA -0.134 4.327 4.480 -0.031 0.000 0.264 363 M C 1.442 177.676 176.300 -0.111 0.000 1.067 363 M CA 1.621 56.835 55.300 -0.143 0.000 1.103 363 M CB -0.349 32.217 32.600 -0.057 0.000 1.402 363 M HN 0.953 nan 8.290 nan 0.000 0.444 364 H N -1.604 117.465 119.070 -0.003 0.000 2.547 364 H HA 0.164 4.703 4.556 -0.030 0.000 0.266 364 H C 1.375 176.694 175.328 -0.015 0.000 0.988 364 H CA 0.310 56.353 56.048 -0.009 0.000 1.147 364 H CB -0.874 28.884 29.762 -0.008 0.000 1.365 364 H HN 0.373 nan 8.280 nan 0.000 0.589 365 L N 0.465 121.677 121.223 -0.018 0.000 2.591 365 L HA 0.114 4.435 4.340 -0.031 0.000 0.228 365 L C 0.327 177.184 176.870 -0.021 0.000 1.133 365 L CA -0.139 54.706 54.840 0.008 0.000 0.880 365 L CB 0.013 42.045 42.059 -0.045 0.000 1.033 365 L HN 0.254 nan 8.230 nan 0.000 0.450 366 L N 0.000 121.209 121.223 -0.024 0.000 2.949 366 L HA 0.000 4.321 4.340 -0.031 0.000 0.249 366 L CA 0.000 54.819 54.840 -0.034 0.000 0.813 366 L CB 0.000 42.032 42.059 -0.045 0.000 0.961 366 L HN 0.000 nan 8.230 nan 0.000 0.502