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 1c4q_1_C DATA FIRST_RESID 301 DATA SEQUENCE TPDcVTGKVE YTKYNDDDTF TVKVGDKELA TNRANLQSLL LSAQITGMTV DATA SEQUENCE TIKTNAcHNG GGFSEVIFR 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 301 T HA 0.000 nan 4.350 nan 0.000 0.000 301 T C 0.000 174.694 174.700 -0.010 0.000 0.000 301 T CA 0.000 62.099 62.100 -0.001 0.000 0.000 301 T CB 0.000 68.871 68.868 0.004 0.000 0.000 302 P HA 0.364 nan 4.420 nan 0.000 0.274 302 P C -0.816 176.464 177.300 -0.033 0.000 1.231 302 P CA -0.276 62.812 63.100 -0.020 0.000 0.790 302 P CB 0.622 32.313 31.700 -0.016 0.000 0.951 303 D N 0.570 120.946 120.400 -0.040 0.000 2.414 303 D HA 0.026 4.647 4.640 -0.032 0.000 0.242 303 D C 0.876 177.138 176.300 -0.064 0.000 1.129 303 D CA -0.161 53.804 54.000 -0.059 0.000 0.885 303 D CB 0.755 41.522 40.800 -0.056 0.000 1.198 303 D HN 0.369 nan 8.370 nan 0.000 0.437 304 c N 2.153 120.700 118.600 -0.089 0.000 2.370 304 c HA 0.360 4.911 4.570 -0.032 0.000 0.348 304 c C -0.007 174.022 174.090 -0.102 0.000 1.477 304 c CA 0.345 56.618 56.329 -0.093 0.000 2.302 304 c CB 0.041 42.482 42.510 -0.115 0.000 2.220 304 c HN 0.515 nan 8.230 nan 0.000 0.625 305 V N -0.053 119.780 119.914 -0.135 0.000 2.971 305 V HA 0.728 4.829 4.120 -0.032 0.000 0.309 305 V C -0.867 175.142 176.094 -0.141 0.000 1.130 305 V CA -0.077 62.145 62.300 -0.130 0.000 0.964 305 V CB 1.202 32.937 31.823 -0.147 0.000 1.029 305 V HN 0.339 nan 8.190 nan 0.000 0.427 306 T N 2.244 116.731 114.554 -0.111 0.000 2.886 306 T HA 0.967 5.298 4.350 -0.032 0.000 0.292 306 T C 0.127 174.773 174.700 -0.090 0.000 1.012 306 T CA 0.154 62.191 62.100 -0.106 0.000 0.982 306 T CB 1.411 70.231 68.868 -0.080 0.000 1.018 306 T HN 1.809 nan 8.240 nan 0.000 0.451 307 G N 2.008 110.754 108.800 -0.090 0.000 2.327 307 G HA2 0.358 4.299 3.960 -0.032 0.000 0.291 307 G HA3 0.358 4.299 3.960 -0.032 0.000 0.291 307 G C -1.911 172.952 174.900 -0.063 0.000 1.290 307 G CA -0.919 44.140 45.100 -0.069 0.000 0.857 307 G HN 0.525 nan 8.290 nan 0.000 0.520 308 K N -0.147 120.226 120.400 -0.045 0.000 2.098 308 K HA 0.545 4.847 4.320 -0.032 0.000 0.257 308 K C 0.121 176.693 176.600 -0.047 0.000 0.999 308 K CA -0.531 55.739 56.287 -0.028 0.000 0.924 308 K CB 2.040 34.534 32.500 -0.009 0.000 1.028 308 K HN 0.327 nan 8.250 nan 0.000 0.466 309 V N 3.865 123.762 119.914 -0.028 0.000 2.470 309 V HA -0.017 4.084 4.120 -0.032 0.000 0.276 309 V C 1.545 177.613 176.094 -0.043 0.000 1.040 309 V CA 0.115 62.385 62.300 -0.051 0.000 1.008 309 V CB 0.578 32.403 31.823 0.004 0.000 0.990 309 V HN 0.649 nan 8.190 nan 0.000 0.477 310 E N 4.271 124.406 120.200 -0.108 0.000 2.076 310 E HA 0.008 4.340 4.350 -0.032 0.000 0.190 310 E C -0.051 176.593 176.600 0.074 0.000 0.979 310 E CA 1.214 57.592 56.400 -0.037 0.000 0.807 310 E CB 0.213 29.870 29.700 -0.071 0.000 0.761 310 E HN 0.851 nan 8.360 nan 0.000 0.454 311 Y N -1.632 118.660 120.300 -0.013 0.000 2.713 311 Y HA 0.518 5.048 4.550 -0.034 0.000 0.335 311 Y C -0.644 175.225 175.900 -0.052 0.000 1.222 311 Y CA -1.359 56.730 58.100 -0.018 0.000 1.061 311 Y CB 0.770 39.216 38.460 -0.025 0.000 1.314 311 Y HN -0.153 nan 8.280 nan 0.000 0.453 312 T N -0.644 114.004 114.554 0.156 0.000 2.901 312 T HA 0.746 5.077 4.350 -0.032 0.000 0.293 312 T C -1.427 173.212 174.700 -0.102 0.000 1.084 312 T CA -1.007 61.022 62.100 -0.119 0.000 1.008 312 T CB 2.539 71.304 68.868 -0.172 0.000 1.170 312 T HN 0.956 nan 8.240 nan 0.000 0.509 313 K N 0.678 120.834 120.400 -0.406 0.000 2.535 313 K HA 0.416 4.717 4.320 -0.032 0.000 0.251 313 K C -2.086 174.360 176.600 -0.258 0.000 0.942 313 K CA -0.862 55.320 56.287 -0.175 0.000 0.798 313 K CB 2.188 34.672 32.500 -0.025 0.000 1.267 313 K HN 0.748 nan 8.250 nan 0.000 0.434 314 Y N 3.805 124.067 120.300 -0.063 0.000 2.336 314 Y HA 0.321 4.848 4.550 -0.038 0.000 0.335 314 Y C -0.384 175.558 175.900 0.071 0.000 1.046 314 Y CA -0.031 58.150 58.100 0.136 0.000 1.198 314 Y CB 0.806 39.395 38.460 0.215 0.000 1.182 314 Y HN 0.586 nan 8.280 nan 0.000 0.502 315 N N 3.841 122.468 118.700 -0.122 0.000 2.489 315 N HA 0.043 4.764 4.740 -0.032 0.000 0.284 315 N C 0.270 175.806 175.510 0.044 0.000 1.158 315 N CA -0.343 52.695 53.050 -0.021 0.000 0.965 315 N CB 1.320 39.766 38.487 -0.067 0.000 1.195 315 N HN 0.800 nan 8.380 nan 0.000 0.506 316 D N -0.095 120.351 120.400 0.076 0.000 2.221 316 D HA -0.164 4.457 4.640 -0.032 0.000 0.204 316 D C 0.406 176.748 176.300 0.070 0.000 0.982 316 D CA 1.110 55.169 54.000 0.098 0.000 0.857 316 D CB 0.102 40.942 40.800 0.066 0.000 0.934 316 D HN 0.575 nan 8.370 nan 0.000 0.475 317 D N -1.173 119.237 120.400 0.016 0.000 2.336 317 D HA -0.025 4.596 4.640 -0.032 0.000 0.228 317 D C 0.033 176.312 176.300 -0.036 0.000 1.120 317 D CA 0.088 54.088 54.000 -0.000 0.000 0.839 317 D CB -0.186 40.609 40.800 -0.009 0.000 0.932 317 D HN 0.124 nan 8.370 nan 0.000 0.509 318 D N -0.420 119.930 120.400 -0.083 0.000 3.046 318 D HA -0.177 4.444 4.640 -0.032 0.000 0.210 318 D C 0.243 176.349 176.300 -0.323 0.000 1.124 318 D CA 1.494 55.362 54.000 -0.220 0.000 0.986 318 D CB -1.980 38.824 40.800 0.007 0.000 1.118 318 D HN 0.578 nan 8.370 nan 0.000 0.416 319 T N -1.983 112.435 114.554 -0.227 0.000 2.754 319 T HA 0.501 4.832 4.350 -0.032 0.000 0.286 319 T C -0.067 174.550 174.700 -0.140 0.000 0.997 319 T CA -0.600 61.411 62.100 -0.148 0.000 0.982 319 T CB 1.609 70.424 68.868 -0.089 0.000 1.027 319 T HN 0.086 nan 8.240 nan 0.000 0.529 320 F N 0.032 119.853 119.950 -0.215 0.000 2.557 320 F HA 0.502 5.023 4.527 -0.009 0.000 0.316 320 F C -0.468 175.329 175.800 -0.006 0.000 1.141 320 F CA -0.513 57.409 58.000 -0.131 0.000 0.922 320 F CB 2.158 41.109 39.000 -0.083 0.000 1.194 320 F HN 0.729 nan 8.300 nan 0.000 0.443 321 T N 5.418 119.802 114.554 -0.283 0.000 2.824 321 T HA 0.606 4.937 4.350 -0.032 0.000 0.280 321 T C -1.288 173.273 174.700 -0.231 0.000 0.995 321 T CA -0.499 61.525 62.100 -0.127 0.000 1.009 321 T CB 1.634 70.458 68.868 -0.073 0.000 0.955 321 T HN 0.461 nan 8.240 nan 0.000 0.452 322 V N 3.211 123.081 119.914 -0.074 0.000 2.735 322 V HA 0.755 4.856 4.120 -0.032 0.000 0.310 322 V C -1.033 174.883 176.094 -0.296 0.000 1.061 322 V CA -0.940 61.260 62.300 -0.166 0.000 0.913 322 V CB 2.048 33.853 31.823 -0.031 0.000 1.005 322 V HN 0.768 nan 8.190 nan 0.000 0.428 323 K N 4.789 124.867 120.400 -0.537 0.000 2.339 323 K HA 0.740 5.041 4.320 -0.032 0.000 0.264 323 K C -1.740 174.638 176.600 -0.369 0.000 0.986 323 K CA -0.294 55.645 56.287 -0.580 0.000 0.866 323 K CB 1.574 33.360 32.500 -1.191 0.000 1.103 323 K HN 0.486 nan 8.250 nan 0.000 0.441 324 V N 4.494 124.251 119.914 -0.260 0.000 2.686 324 V HA 0.701 4.802 4.120 -0.032 0.000 0.306 324 V C 0.657 176.659 176.094 -0.152 0.000 1.065 324 V CA 0.070 62.253 62.300 -0.194 0.000 0.894 324 V CB 0.964 32.659 31.823 -0.213 0.000 1.004 324 V HN 1.056 nan 8.190 nan 0.000 0.424 325 G N 4.905 113.638 108.800 -0.112 0.000 2.556 325 G HA2 -0.259 3.682 3.960 -0.032 0.000 0.283 325 G HA3 -0.259 3.682 3.960 -0.032 0.000 0.283 325 G C 0.266 175.125 174.900 -0.070 0.000 1.177 325 G CA 0.629 45.679 45.100 -0.083 0.000 0.978 325 G HN 1.097 nan 8.290 nan 0.000 0.554 326 D N 0.991 121.356 120.400 -0.058 0.000 2.388 326 D HA 0.300 4.922 4.640 -0.032 0.000 0.221 326 D C 0.581 176.858 176.300 -0.038 0.000 1.133 326 D CA 0.367 54.345 54.000 -0.037 0.000 0.831 326 D CB 0.183 40.969 40.800 -0.022 0.000 0.962 326 D HN 0.634 nan 8.370 nan 0.000 0.502 327 K N 0.225 120.583 120.400 -0.070 0.000 2.422 327 K HA 0.356 4.657 4.320 -0.032 0.000 0.251 327 K C -0.642 175.898 176.600 -0.101 0.000 0.933 327 K CA -0.674 55.574 56.287 -0.066 0.000 0.798 327 K CB 2.615 35.071 32.500 -0.073 0.000 1.238 327 K HN -0.052 nan 8.250 nan 0.000 0.428 328 E N 2.729 122.895 120.200 -0.058 0.000 2.174 328 E HA 0.377 4.708 4.350 -0.032 0.000 0.282 328 E C -0.872 175.711 176.600 -0.028 0.000 0.992 328 E CA -0.422 55.939 56.400 -0.065 0.000 0.803 328 E CB 1.139 30.849 29.700 0.015 0.000 1.090 328 E HN 0.259 nan 8.360 nan 0.000 0.396 329 L N 1.607 122.818 121.223 -0.020 0.000 2.371 329 L HA 0.766 5.087 4.340 -0.032 0.000 0.262 329 L C -0.671 176.365 176.870 0.276 0.000 1.006 329 L CA -0.911 53.984 54.840 0.091 0.000 0.818 329 L CB 2.062 44.109 42.059 -0.020 0.000 1.354 329 L HN 0.519 nan 8.230 nan 0.000 0.415 330 A N 0.561 123.553 122.820 0.287 0.000 2.401 330 A HA 0.813 5.114 4.320 -0.032 0.000 0.310 330 A C -0.815 176.675 177.584 -0.157 0.000 1.075 330 A CA -0.502 51.618 52.037 0.138 0.000 0.746 330 A CB 2.090 21.112 19.000 0.036 0.000 1.277 330 A HN 0.551 nan 8.150 nan 0.000 0.425 331 T N 0.035 114.395 114.554 -0.323 0.000 2.893 331 T HA 0.448 4.779 4.350 -0.032 0.000 0.291 331 T C 0.307 174.856 174.700 -0.251 0.000 1.028 331 T CA -0.353 61.402 62.100 -0.575 0.000 0.995 331 T CB 0.790 69.030 68.868 -1.047 0.000 1.051 331 T HN 0.797 nan 8.240 nan 0.000 0.470 332 N N 2.536 121.104 118.700 -0.220 0.000 2.230 332 N HA 0.060 4.781 4.740 -0.032 0.000 0.202 332 N C -0.189 175.249 175.510 -0.120 0.000 1.119 332 N CA -0.337 52.633 53.050 -0.133 0.000 0.851 332 N CB 0.188 38.616 38.487 -0.098 0.000 0.990 332 N HN 0.283 nan 8.380 nan 0.000 0.497 333 R N 0.961 121.371 120.500 -0.150 0.000 2.220 333 R HA 0.352 4.673 4.340 -0.032 0.000 0.340 333 R C 0.810 177.053 176.300 -0.095 0.000 1.076 333 R CA -0.027 56.010 56.100 -0.105 0.000 0.920 333 R CB 0.460 30.701 30.300 -0.098 0.000 1.062 333 R HN 0.204 nan 8.270 nan 0.000 0.469 334 A N 3.542 126.318 122.820 -0.073 0.000 1.978 334 A HA -0.227 4.074 4.320 -0.032 0.000 0.220 334 A C 1.554 179.088 177.584 -0.083 0.000 1.170 334 A CA 1.303 53.297 52.037 -0.072 0.000 0.636 334 A CB -0.180 18.799 19.000 -0.034 0.000 0.810 334 A HN 0.566 nan 8.150 nan 0.000 0.448 335 N N 0.026 118.691 118.700 -0.058 0.000 2.289 335 N HA -0.076 4.645 4.740 -0.032 0.000 0.184 335 N C 1.422 176.901 175.510 -0.051 0.000 1.016 335 N CA 1.004 54.026 53.050 -0.048 0.000 0.872 335 N CB -0.448 38.025 38.487 -0.024 0.000 0.973 335 N HN 0.538 nan 8.380 nan 0.000 0.433 336 L N 0.877 122.073 121.223 -0.046 0.000 2.376 336 L HA -0.079 4.242 4.340 -0.032 0.000 0.219 336 L C 2.139 178.946 176.870 -0.105 0.000 1.133 336 L CA 0.516 55.363 54.840 0.012 0.000 0.816 336 L CB -0.179 41.925 42.059 0.075 0.000 0.933 336 L HN 0.184 nan 8.230 nan 0.000 0.449 337 Q N -0.207 119.403 119.800 -0.316 0.000 2.020 337 Q HA -0.207 4.114 4.340 -0.032 0.000 0.202 337 Q C 2.446 178.193 176.000 -0.421 0.000 0.982 337 Q CA 2.126 57.476 55.803 -0.755 0.000 0.838 337 Q CB -0.264 28.012 28.738 -0.770 0.000 0.899 337 Q HN 0.580 nan 8.270 nan 0.000 0.423 338 S N 0.795 116.368 115.700 -0.212 0.000 2.402 338 S HA -0.078 4.373 4.470 -0.032 0.000 0.229 338 S C 2.023 176.582 174.600 -0.067 0.000 1.021 338 S CA 0.702 58.839 58.200 -0.106 0.000 0.974 338 S CB -0.501 62.652 63.200 -0.078 0.000 0.800 338 S HN 0.248 nan 8.310 nan 0.000 0.484 339 L N 0.640 121.819 121.223 -0.073 0.000 2.017 339 L HA -0.036 4.285 4.340 -0.032 0.000 0.208 339 L C 2.682 179.592 176.870 0.067 0.000 1.073 339 L CA 1.291 56.066 54.840 -0.109 0.000 0.745 339 L CB -0.750 41.213 42.059 -0.160 0.000 0.894 339 L HN 0.307 nan 8.230 nan 0.000 0.432 340 L N -0.690 120.665 121.223 0.220 0.000 2.093 340 L HA -0.218 4.104 4.340 -0.032 0.000 0.208 340 L C 2.544 179.586 176.870 0.287 0.000 1.085 340 L CA 0.688 55.747 54.840 0.365 0.000 0.755 340 L CB -0.366 41.968 42.059 0.457 0.000 0.904 340 L HN 0.221 nan 8.230 nan 0.000 0.435 341 L N -0.894 120.465 121.223 0.227 0.000 2.093 341 L HA -0.159 4.162 4.340 -0.032 0.000 0.208 341 L C 2.580 179.528 176.870 0.130 0.000 1.085 341 L CA 1.573 56.541 54.840 0.215 0.000 0.755 341 L CB -0.351 41.821 42.059 0.188 0.000 0.904 341 L HN 0.077 nan 8.230 nan 0.000 0.435 342 S N -0.453 115.293 115.700 0.078 0.000 2.368 342 S HA -0.156 4.295 4.470 -0.032 0.000 0.225 342 S C 2.098 176.736 174.600 0.064 0.000 1.030 342 S CA 1.105 59.326 58.200 0.036 0.000 0.999 342 S CB -0.514 62.667 63.200 -0.032 0.000 0.844 342 S HN 0.656 nan 8.310 nan 0.000 0.459 343 A N 1.138 124.029 122.820 0.117 0.000 1.902 343 A HA -0.209 4.092 4.320 -0.032 0.000 0.217 343 A C 2.094 179.755 177.584 0.128 0.000 1.181 343 A CA 1.822 53.962 52.037 0.172 0.000 0.623 343 A CB -0.708 18.494 19.000 0.336 0.000 0.818 343 A HN 0.590 nan 8.150 nan 0.000 0.443 344 Q N -0.410 119.469 119.800 0.132 0.000 2.046 344 Q HA -0.123 4.198 4.340 -0.032 0.000 0.200 344 Q C 1.967 178.016 176.000 0.082 0.000 0.975 344 Q CA 1.692 57.558 55.803 0.104 0.000 0.836 344 Q CB -0.232 28.581 28.738 0.125 0.000 0.896 344 Q HN 0.694 nan 8.270 nan 0.000 0.428 345 I N 0.688 121.306 120.570 0.079 0.000 2.315 345 I HA -0.211 3.940 4.170 -0.032 0.000 0.248 345 I C 2.194 178.340 176.117 0.047 0.000 1.117 345 I CA 1.641 62.976 61.300 0.059 0.000 1.404 345 I CB -0.219 37.813 38.000 0.053 0.000 1.071 345 I HN 0.400 nan 8.210 nan 0.000 0.419 346 T N -2.337 112.246 114.554 0.048 0.000 3.107 346 T HA 0.262 4.594 4.350 -0.032 0.000 0.249 346 T C 1.437 176.161 174.700 0.040 0.000 1.096 346 T CA 0.365 62.487 62.100 0.038 0.000 1.012 346 T CB 0.368 69.254 68.868 0.030 0.000 0.977 346 T HN 0.509 nan 8.240 nan 0.000 0.527 347 G N 1.985 110.814 108.800 0.047 0.000 2.176 347 G HA2 -0.258 3.684 3.960 -0.032 0.000 0.252 347 G HA3 -0.258 3.684 3.960 -0.032 0.000 0.252 347 G C 0.035 174.961 174.900 0.044 0.000 1.024 347 G CA 0.234 45.358 45.100 0.041 0.000 0.755 347 G HN 0.608 nan 8.290 nan 0.000 0.507 348 M N 0.504 120.143 119.600 0.065 0.000 2.245 348 M HA 0.300 4.761 4.480 -0.032 0.000 0.330 348 M C 0.784 177.117 176.300 0.055 0.000 1.098 348 M CA 0.551 55.897 55.300 0.077 0.000 1.172 348 M CB 0.340 33.024 32.600 0.140 0.000 1.467 348 M HN 0.095 nan 8.290 nan 0.000 0.454 349 T N 2.459 117.035 114.554 0.038 0.000 2.771 349 T HA 0.476 4.808 4.350 -0.032 0.000 0.291 349 T C -0.293 174.393 174.700 -0.023 0.000 0.954 349 T CA -0.758 61.342 62.100 -0.000 0.000 1.045 349 T CB 0.542 69.405 68.868 -0.008 0.000 0.917 349 T HN 0.546 nan 8.240 nan 0.000 0.484 350 V N 1.416 121.282 119.914 -0.080 0.000 2.864 350 V HA 0.860 4.961 4.120 -0.032 0.000 0.314 350 V C -0.276 175.701 176.094 -0.196 0.000 1.073 350 V CA -0.700 61.491 62.300 -0.182 0.000 0.956 350 V CB 2.154 33.816 31.823 -0.270 0.000 1.023 350 V HN 0.747 nan 8.190 nan 0.000 0.435 351 T N 5.057 119.471 114.554 -0.233 0.000 2.792 351 T HA 0.653 4.984 4.350 -0.032 0.000 0.280 351 T C -0.351 174.193 174.700 -0.260 0.000 0.990 351 T CA -0.058 61.921 62.100 -0.201 0.000 0.960 351 T CB 0.961 69.745 68.868 -0.140 0.000 0.939 351 T HN 0.655 nan 8.240 nan 0.000 0.439 352 I N 3.552 123.950 120.570 -0.287 0.000 2.336 352 I HA 0.366 4.517 4.170 -0.032 0.000 0.292 352 I C 0.229 176.217 176.117 -0.215 0.000 0.991 352 I CA -0.695 60.391 61.300 -0.356 0.000 1.227 352 I CB 1.214 38.840 38.000 -0.623 0.000 1.366 352 I HN 0.306 nan 8.210 nan 0.000 0.466 353 K N 4.310 124.635 120.400 -0.126 0.000 2.235 353 K HA 0.660 4.961 4.320 -0.032 0.000 0.266 353 K C -0.519 176.074 176.600 -0.012 0.000 0.980 353 K CA -0.511 55.739 56.287 -0.063 0.000 0.849 353 K CB 2.056 34.535 32.500 -0.035 0.000 1.098 353 K HN 0.540 nan 8.250 nan 0.000 0.445 354 T N 0.919 115.460 114.554 -0.022 0.000 2.977 354 T HA 0.169 4.500 4.350 -0.032 0.000 0.345 354 T C -0.544 174.144 174.700 -0.019 0.000 1.562 354 T CA -0.705 61.396 62.100 0.003 0.000 1.090 354 T CB 0.997 69.881 68.868 0.027 0.000 1.383 354 T HN 0.659 nan 8.240 nan 0.000 0.484 355 N N 1.419 120.115 118.700 -0.006 0.000 2.398 355 N HA 0.300 5.021 4.740 -0.032 0.000 0.188 355 N C 0.619 176.126 175.510 -0.006 0.000 1.122 355 N CA 0.266 53.315 53.050 -0.002 0.000 0.866 355 N CB 0.345 38.839 38.487 0.011 0.000 0.970 355 N HN 0.594 nan 8.380 nan 0.000 0.462 356 A N 0.462 123.248 122.820 -0.056 0.000 3.249 356 A HA 0.217 4.518 4.320 -0.032 0.000 0.297 356 A C -0.221 177.120 177.584 -0.406 0.000 1.302 356 A CA -0.441 51.492 52.037 -0.172 0.000 1.074 356 A CB -0.387 18.520 19.000 -0.157 0.000 1.132 356 A HN 0.366 nan 8.150 nan 0.000 0.575 357 c N 2.985 121.472 118.600 -0.188 0.000 2.400 357 c HA 0.601 5.152 4.570 -0.032 0.000 0.457 357 c C 0.085 174.134 174.090 -0.070 0.000 1.020 357 c CA -0.178 56.063 56.329 -0.146 0.000 1.258 357 c CB -2.519 39.954 42.510 -0.062 0.000 1.532 357 c HN 0.835 nan 8.230 nan 0.000 0.537 358 H N 0.273 119.342 119.070 -0.002 0.000 3.017 358 H HA 0.443 4.981 4.556 -0.031 0.000 0.346 358 H C -0.782 174.547 175.328 0.002 0.000 1.286 358 H CA -0.937 55.110 56.048 -0.002 0.000 1.120 358 H CB -0.098 29.666 29.762 0.003 0.000 1.860 358 H HN 0.274 nan 8.280 nan 0.000 0.542 359 N N 0.010 118.821 118.700 0.184 0.000 2.454 359 N HA 0.346 5.067 4.740 -0.032 0.000 0.260 359 N C 1.025 176.646 175.510 0.184 0.000 1.218 359 N CA 1.618 54.739 53.050 0.118 0.000 0.904 359 N CB 0.600 39.137 38.487 0.083 0.000 1.065 359 N HN 1.052 nan 8.380 nan 0.000 0.462 360 G N 0.720 109.584 108.800 0.107 0.000 2.176 360 G HA2 -0.225 3.716 3.960 -0.032 0.000 0.253 360 G HA3 -0.225 3.716 3.960 -0.032 0.000 0.253 360 G C 0.549 175.510 174.900 0.103 0.000 0.979 360 G CA -0.160 45.007 45.100 0.110 0.000 0.641 360 G HN 0.867 nan 8.290 nan 0.000 0.530 361 G N 0.158 108.950 108.800 -0.014 0.000 2.614 361 G HA2 0.611 4.552 3.960 -0.032 0.000 0.239 361 G HA3 0.611 4.552 3.960 -0.032 0.000 0.239 361 G C 0.695 175.582 174.900 -0.022 0.000 1.240 361 G CA 0.572 45.544 45.100 -0.215 0.000 0.842 361 G HN 1.256 nan 8.290 nan 0.000 0.584 362 G N -0.881 107.915 108.800 -0.006 0.000 2.437 362 G HA2 0.736 4.677 3.960 -0.032 0.000 0.319 362 G HA3 0.736 4.677 3.960 -0.032 0.000 0.319 362 G C -0.865 174.105 174.900 0.116 0.000 1.158 362 G CA -0.585 44.537 45.100 0.036 0.000 0.899 362 G HN 1.013 nan 8.290 nan 0.000 0.502 363 F N -1.291 118.632 119.950 -0.045 0.000 2.685 363 F HA 0.701 5.207 4.527 -0.036 0.000 0.315 363 F C 0.478 176.265 175.800 -0.022 0.000 1.126 363 F CA -0.588 57.386 58.000 -0.044 0.000 0.950 363 F CB 1.722 40.687 39.000 -0.059 0.000 1.360 363 F HN 0.491 nan 8.300 nan 0.000 0.469 364 S N -1.945 113.773 115.700 0.030 0.000 2.648 364 S HA 0.314 4.765 4.470 -0.032 0.000 0.270 364 S C -0.382 174.309 174.600 0.152 0.000 1.082 364 S CA -0.284 57.892 58.200 -0.041 0.000 1.116 364 S CB -0.215 62.964 63.200 -0.034 0.000 1.040 364 S HN 0.666 nan 8.310 nan 0.000 0.572 365 E N 1.644 121.974 120.200 0.217 0.000 2.174 365 E HA 0.626 4.957 4.350 -0.032 0.000 0.282 365 E C -1.408 175.253 176.600 0.101 0.000 0.992 365 E CA -0.564 55.915 56.400 0.132 0.000 0.803 365 E CB 2.017 31.755 29.700 0.064 0.000 1.090 365 E HN 0.149 nan 8.360 nan 0.000 0.396 366 V N 4.344 124.263 119.914 0.007 0.000 2.808 366 V HA 0.398 4.499 4.120 -0.032 0.000 0.308 366 V C -0.494 175.413 176.094 -0.312 0.000 1.099 366 V CA -0.743 61.423 62.300 -0.224 0.000 0.920 366 V CB 1.869 33.473 31.823 -0.365 0.000 1.014 366 V HN 0.583 nan 8.190 nan 0.000 0.425 367 I N 3.939 124.295 120.570 -0.356 0.000 2.354 367 I HA 0.499 4.650 4.170 -0.032 0.000 0.292 367 I C -1.095 174.808 176.117 -0.357 0.000 0.989 367 I CA -0.214 60.950 61.300 -0.225 0.000 1.188 367 I CB 1.467 39.400 38.000 -0.112 0.000 1.342 367 I HN 0.434 nan 8.210 nan 0.000 0.457 368 F N 6.193 126.145 119.950 0.004 0.000 2.385 368 F HA 0.574 5.095 4.527 -0.010 0.000 0.360 368 F C 0.530 176.330 175.800 0.000 0.000 1.122 368 F CA -0.518 57.484 58.000 0.004 0.000 1.090 368 F CB 0.872 39.878 39.000 0.011 0.000 1.150 368 F HN 0.398 nan 8.300 nan 0.000 0.472 369 R N 0.000 120.582 120.500 0.136 0.000 2.786 369 R HA 0.000 4.321 4.340 -0.032 0.000 0.208 369 R CA 0.000 56.150 56.100 0.083 0.000 0.921 369 R CB 0.000 30.322 30.300 0.037 0.000 0.687 369 R HN 0.000 nan 8.270 nan 0.000 0.535