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 1d1k_1_C DATA FIRST_RESID 301 DATA SEQUENCE TPDcVTGKVE YTKYNDEDTF TVKVGDKELF 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 0.000 174.686 174.700 -0.023 0.000 0.000 301 T CA 0.000 62.091 62.100 -0.015 0.000 0.000 301 T CB 0.000 68.859 68.868 -0.015 0.000 0.000 302 P HA 0.365 nan 4.420 nan 0.000 0.275 302 P C -0.862 176.410 177.300 -0.045 0.000 1.228 302 P CA -0.322 62.760 63.100 -0.030 0.000 0.786 302 P CB 0.618 32.304 31.700 -0.023 0.000 0.927 303 D N 0.949 121.318 120.400 -0.051 0.000 2.455 303 D HA -0.001 4.622 4.640 -0.028 0.000 0.241 303 D C 0.983 177.238 176.300 -0.075 0.000 1.138 303 D CA -0.123 53.834 54.000 -0.071 0.000 0.877 303 D CB 0.623 41.383 40.800 -0.066 0.000 1.187 303 D HN 0.363 nan 8.370 nan 0.000 0.451 304 c N 2.641 121.179 118.600 -0.103 0.000 2.426 304 c HA 0.321 4.874 4.570 -0.028 0.000 0.318 304 c C 0.233 174.258 174.090 -0.109 0.000 1.451 304 c CA 0.387 56.654 56.329 -0.103 0.000 2.090 304 c CB -0.043 42.388 42.510 -0.131 0.000 2.151 304 c HN 0.525 nan 8.230 nan 0.000 0.608 305 V N -0.586 119.241 119.914 -0.145 0.000 3.007 305 V HA 0.737 4.841 4.120 -0.028 0.000 0.311 305 V C -0.847 175.159 176.094 -0.147 0.000 1.120 305 V CA -0.114 62.104 62.300 -0.137 0.000 0.980 305 V CB 1.244 32.976 31.823 -0.152 0.000 1.033 305 V HN 0.323 nan 8.190 nan 0.000 0.429 306 T N 1.555 116.038 114.554 -0.117 0.000 2.916 306 T HA 0.947 5.280 4.350 -0.028 0.000 0.298 306 T C 0.041 174.686 174.700 -0.092 0.000 1.031 306 T CA 0.185 62.219 62.100 -0.109 0.000 0.993 306 T CB 1.379 70.196 68.868 -0.084 0.000 1.045 306 T HN 1.862 nan 8.240 nan 0.000 0.454 307 G N 2.028 110.773 108.800 -0.091 0.000 2.343 307 G HA2 0.316 4.259 3.960 -0.028 0.000 0.289 307 G HA3 0.316 4.259 3.960 -0.028 0.000 0.289 307 G C -1.946 172.915 174.900 -0.064 0.000 1.295 307 G CA -0.988 44.071 45.100 -0.069 0.000 0.869 307 G HN 0.646 nan 8.290 nan 0.000 0.522 308 K N -0.344 120.029 120.400 -0.045 0.000 2.098 308 K HA 0.558 4.861 4.320 -0.028 0.000 0.261 308 K C 0.000 176.574 176.600 -0.044 0.000 0.987 308 K CA -0.656 55.614 56.287 -0.028 0.000 0.916 308 K CB 2.230 34.726 32.500 -0.007 0.000 1.039 308 K HN 0.263 nan 8.250 nan 0.000 0.455 309 V N 3.372 123.271 119.914 -0.026 0.000 2.421 309 V HA -0.051 4.052 4.120 -0.028 0.000 0.271 309 V C 1.531 177.607 176.094 -0.031 0.000 1.031 309 V CA 0.477 62.752 62.300 -0.042 0.000 1.032 309 V CB 0.355 32.188 31.823 0.016 0.000 1.009 309 V HN 0.853 nan 8.190 nan 0.000 0.477 310 E N 3.897 124.044 120.200 -0.088 0.000 2.072 310 E HA -0.054 4.280 4.350 -0.028 0.000 0.190 310 E C -0.143 176.512 176.600 0.092 0.000 0.982 310 E CA 1.186 57.574 56.400 -0.020 0.000 0.803 310 E CB 0.366 30.033 29.700 -0.055 0.000 0.755 310 E HN 0.842 nan 8.360 nan 0.000 0.453 311 Y N -2.471 117.829 120.300 0.000 0.000 2.662 311 Y HA 0.375 4.907 4.550 -0.031 0.000 0.334 311 Y C -0.948 174.931 175.900 -0.035 0.000 1.185 311 Y CA -1.218 56.879 58.100 -0.005 0.000 1.074 311 Y CB 0.662 39.115 38.460 -0.011 0.000 1.330 311 Y HN -0.170 nan 8.280 nan 0.000 0.458 312 T N -0.220 114.450 114.554 0.193 0.000 2.924 312 T HA 0.741 5.074 4.350 -0.028 0.000 0.291 312 T C -1.347 173.317 174.700 -0.059 0.000 1.045 312 T CA -0.990 61.069 62.100 -0.069 0.000 1.015 312 T CB 2.491 71.272 68.868 -0.145 0.000 1.103 312 T HN 0.927 nan 8.240 nan 0.000 0.496 313 K N 0.914 121.105 120.400 -0.348 0.000 2.553 313 K HA 0.377 4.680 4.320 -0.028 0.000 0.250 313 K C -2.049 174.421 176.600 -0.216 0.000 0.953 313 K CA -0.842 55.352 56.287 -0.154 0.000 0.800 313 K CB 2.156 34.654 32.500 -0.004 0.000 1.243 313 K HN 0.759 nan 8.250 nan 0.000 0.435 314 Y N 3.982 124.254 120.300 -0.046 0.000 2.336 314 Y HA 0.306 4.835 4.550 -0.034 0.000 0.335 314 Y C -0.379 175.562 175.900 0.068 0.000 1.046 314 Y CA -0.051 58.128 58.100 0.132 0.000 1.198 314 Y CB 0.791 39.380 38.460 0.214 0.000 1.182 314 Y HN 0.568 nan 8.280 nan 0.000 0.502 315 N N 3.995 122.614 118.700 -0.135 0.000 2.472 315 N HA 0.045 4.768 4.740 -0.028 0.000 0.289 315 N C 0.280 175.787 175.510 -0.004 0.000 1.156 315 N CA -0.350 52.667 53.050 -0.054 0.000 0.940 315 N CB 1.362 39.781 38.487 -0.113 0.000 1.200 315 N HN 0.814 nan 8.380 nan 0.000 0.511 316 D N 0.406 120.829 120.400 0.037 0.000 2.182 316 D HA -0.173 4.450 4.640 -0.028 0.000 0.201 316 D C 0.935 177.253 176.300 0.030 0.000 0.986 316 D CA 1.241 55.279 54.000 0.062 0.000 0.847 316 D CB 0.279 41.098 40.800 0.033 0.000 0.942 316 D HN 0.579 nan 8.370 nan 0.000 0.467 317 E N -0.018 120.161 120.200 -0.035 0.000 2.403 317 E HA -0.050 4.283 4.350 -0.028 0.000 0.187 317 E C -0.152 176.411 176.600 -0.062 0.000 1.073 317 E CA 0.365 56.736 56.400 -0.048 0.000 0.888 317 E CB -0.130 29.520 29.700 -0.083 0.000 1.035 317 E HN 0.220 nan 8.360 nan 0.000 0.471 318 D N 1.066 121.411 120.400 -0.091 0.000 3.076 318 D HA -0.136 4.487 4.640 -0.028 0.000 0.218 318 D C -0.020 176.127 176.300 -0.256 0.000 1.156 318 D CA 1.611 55.509 54.000 -0.169 0.000 0.921 318 D CB -1.795 39.014 40.800 0.015 0.000 1.113 318 D HN 0.589 nan 8.370 nan 0.000 0.418 319 T N -2.462 111.955 114.554 -0.228 0.000 2.912 319 T HA 0.624 4.957 4.350 -0.028 0.000 0.280 319 T C -0.173 174.486 174.700 -0.068 0.000 0.989 319 T CA -0.804 61.248 62.100 -0.080 0.000 0.995 319 T CB 2.036 70.908 68.868 0.008 0.000 1.077 319 T HN 0.033 nan 8.240 nan 0.000 0.531 320 F N 0.563 120.457 119.950 -0.095 0.000 2.518 320 F HA 0.522 5.045 4.527 -0.007 0.000 0.323 320 F C -0.229 175.634 175.800 0.104 0.000 1.129 320 F CA -0.492 57.486 58.000 -0.036 0.000 0.920 320 F CB 1.997 40.995 39.000 -0.003 0.000 1.160 320 F HN 0.706 nan 8.300 nan 0.000 0.440 321 T N 5.660 120.102 114.554 -0.186 0.000 2.829 321 T HA 0.627 4.960 4.350 -0.028 0.000 0.282 321 T C -0.871 173.731 174.700 -0.163 0.000 0.990 321 T CA -0.499 61.579 62.100 -0.037 0.000 1.028 321 T CB 1.280 70.160 68.868 0.020 0.000 0.951 321 T HN 0.521 nan 8.240 nan 0.000 0.460 322 V N 0.883 120.795 119.914 -0.003 0.000 2.789 322 V HA 0.852 4.955 4.120 -0.028 0.000 0.311 322 V C -0.859 175.092 176.094 -0.239 0.000 1.073 322 V CA -1.271 60.964 62.300 -0.108 0.000 0.921 322 V CB 1.916 33.746 31.823 0.011 0.000 1.009 322 V HN 0.645 nan 8.190 nan 0.000 0.426 323 K N 3.441 123.555 120.400 -0.477 0.000 2.367 323 K HA 0.753 5.056 4.320 -0.028 0.000 0.263 323 K C -1.449 174.939 176.600 -0.352 0.000 1.000 323 K CA -0.394 55.563 56.287 -0.549 0.000 0.891 323 K CB 1.339 33.114 32.500 -1.209 0.000 1.117 323 K HN 0.778 nan 8.250 nan 0.000 0.443 324 V N 4.582 124.349 119.914 -0.246 0.000 2.531 324 V HA 0.693 4.796 4.120 -0.028 0.000 0.301 324 V C 0.816 176.822 176.094 -0.146 0.000 1.034 324 V CA 0.026 62.214 62.300 -0.188 0.000 0.865 324 V CB 0.763 32.461 31.823 -0.207 0.000 0.995 324 V HN 1.027 nan 8.190 nan 0.000 0.424 325 G N 4.891 113.626 108.800 -0.109 0.000 2.565 325 G HA2 -0.284 3.659 3.960 -0.028 0.000 0.295 325 G HA3 -0.284 3.659 3.960 -0.028 0.000 0.295 325 G C 0.462 175.324 174.900 -0.064 0.000 1.165 325 G CA 0.654 45.707 45.100 -0.078 0.000 0.977 325 G HN 0.993 nan 8.290 nan 0.000 0.546 326 D N 0.953 121.321 120.400 -0.053 0.000 2.369 326 D HA 0.194 4.817 4.640 -0.028 0.000 0.211 326 D C 0.518 176.800 176.300 -0.030 0.000 1.077 326 D CA 0.460 54.441 54.000 -0.031 0.000 0.842 326 D CB 0.224 41.014 40.800 -0.016 0.000 0.947 326 D HN 0.461 nan 8.370 nan 0.000 0.509 327 K N 0.740 121.104 120.400 -0.059 0.000 2.203 327 K HA 0.383 4.686 4.320 -0.028 0.000 0.251 327 K C -0.603 175.948 176.600 -0.082 0.000 0.944 327 K CA -0.557 55.697 56.287 -0.054 0.000 0.829 327 K CB 2.612 35.069 32.500 -0.072 0.000 1.125 327 K HN 0.049 nan 8.250 nan 0.000 0.430 328 E N 3.409 123.590 120.200 -0.032 0.000 2.129 328 E HA 0.363 4.696 4.350 -0.028 0.000 0.268 328 E C -1.170 175.452 176.600 0.036 0.000 0.900 328 E CA -0.455 55.931 56.400 -0.024 0.000 0.755 328 E CB 0.754 30.483 29.700 0.048 0.000 1.117 328 E HN 0.375 nan 8.360 nan 0.000 0.410 329 L N 4.594 125.846 121.223 0.049 0.000 2.354 329 L HA 0.608 4.931 4.340 -0.028 0.000 0.264 329 L C -0.551 176.538 176.870 0.364 0.000 1.008 329 L CA -1.212 53.727 54.840 0.164 0.000 0.819 329 L CB 1.295 43.387 42.059 0.055 0.000 1.339 329 L HN 0.512 nan 8.230 nan 0.000 0.420 330 F N -0.774 119.309 119.950 0.222 0.000 2.579 330 F HA 0.877 5.386 4.527 -0.031 0.000 0.324 330 F C -0.413 175.217 175.800 -0.284 0.000 1.058 330 F CA -0.663 57.374 58.000 0.062 0.000 0.944 330 F CB 2.043 41.037 39.000 -0.009 0.000 1.245 330 F HN 0.345 nan 8.300 nan 0.000 0.477 331 T N 1.243 115.550 114.554 -0.412 0.000 2.912 331 T HA 0.296 4.629 4.350 -0.028 0.000 0.299 331 T C -0.202 174.415 174.700 -0.137 0.000 1.052 331 T CA -0.617 61.060 62.100 -0.704 0.000 0.996 331 T CB 0.934 69.130 68.868 -1.121 0.000 1.070 331 T HN 0.880 nan 8.240 nan 0.000 0.465 332 N N 2.753 121.383 118.700 -0.116 0.000 2.270 332 N HA 0.067 4.790 4.740 -0.028 0.000 0.198 332 N C -0.071 175.408 175.510 -0.052 0.000 1.117 332 N CA -0.312 52.737 53.050 -0.001 0.000 0.845 332 N CB 0.180 38.701 38.487 0.057 0.000 0.980 332 N HN 0.262 nan 8.380 nan 0.000 0.486 333 R N 1.016 121.452 120.500 -0.108 0.000 2.220 333 R HA 0.336 4.659 4.340 -0.028 0.000 0.340 333 R C 0.836 177.097 176.300 -0.065 0.000 1.076 333 R CA -0.020 56.033 56.100 -0.079 0.000 0.920 333 R CB 0.304 30.551 30.300 -0.088 0.000 1.062 333 R HN 0.229 nan 8.270 nan 0.000 0.469 334 A N 3.581 126.375 122.820 -0.043 0.000 1.940 334 A HA -0.238 4.065 4.320 -0.028 0.000 0.219 334 A C 1.591 179.138 177.584 -0.061 0.000 1.176 334 A CA 1.366 53.377 52.037 -0.043 0.000 0.631 334 A CB -0.181 18.812 19.000 -0.010 0.000 0.814 334 A HN 0.565 nan 8.150 nan 0.000 0.446 335 N N 0.019 118.694 118.700 -0.042 0.000 2.289 335 N HA -0.086 4.637 4.740 -0.028 0.000 0.184 335 N C 1.440 176.925 175.510 -0.042 0.000 1.016 335 N CA 1.046 54.074 53.050 -0.038 0.000 0.872 335 N CB -0.449 38.028 38.487 -0.017 0.000 0.973 335 N HN 0.550 nan 8.380 nan 0.000 0.433 336 L N 0.840 122.042 121.223 -0.035 0.000 2.376 336 L HA -0.080 4.243 4.340 -0.028 0.000 0.219 336 L C 2.163 178.970 176.870 -0.104 0.000 1.133 336 L CA 0.515 55.365 54.840 0.016 0.000 0.816 336 L CB -0.209 41.900 42.059 0.083 0.000 0.933 336 L HN 0.175 nan 8.230 nan 0.000 0.449 337 Q N -0.082 119.522 119.800 -0.327 0.000 2.030 337 Q HA -0.223 4.100 4.340 -0.028 0.000 0.204 337 Q C 2.446 178.184 176.000 -0.437 0.000 0.986 337 Q CA 2.237 57.562 55.803 -0.798 0.000 0.843 337 Q CB -0.258 28.034 28.738 -0.743 0.000 0.904 337 Q HN 0.586 nan 8.270 nan 0.000 0.420 338 S N 0.613 116.188 115.700 -0.208 0.000 2.402 338 S HA -0.075 4.378 4.470 -0.028 0.000 0.229 338 S C 2.003 176.568 174.600 -0.058 0.000 1.021 338 S CA 0.700 58.840 58.200 -0.099 0.000 0.974 338 S CB -0.472 62.684 63.200 -0.073 0.000 0.800 338 S HN 0.250 nan 8.310 nan 0.000 0.484 339 L N 0.649 121.834 121.223 -0.063 0.000 2.017 339 L HA -0.015 4.308 4.340 -0.028 0.000 0.208 339 L C 2.676 179.597 176.870 0.084 0.000 1.073 339 L CA 1.224 56.012 54.840 -0.087 0.000 0.745 339 L CB -0.707 41.282 42.059 -0.116 0.000 0.894 339 L HN 0.301 nan 8.230 nan 0.000 0.432 340 L N -0.673 120.682 121.223 0.221 0.000 2.093 340 L HA -0.219 4.104 4.340 -0.028 0.000 0.208 340 L C 2.556 179.603 176.870 0.294 0.000 1.085 340 L CA 0.708 55.765 54.840 0.362 0.000 0.755 340 L CB -0.365 41.969 42.059 0.458 0.000 0.904 340 L HN 0.234 nan 8.230 nan 0.000 0.435 341 L N -0.754 120.610 121.223 0.235 0.000 2.056 341 L HA -0.165 4.158 4.340 -0.028 0.000 0.207 341 L C 2.598 179.550 176.870 0.136 0.000 1.078 341 L CA 1.661 56.633 54.840 0.220 0.000 0.749 341 L CB -0.389 41.788 42.059 0.196 0.000 0.901 341 L HN 0.077 nan 8.230 nan 0.000 0.433 342 S N -0.225 115.525 115.700 0.083 0.000 2.370 342 S HA -0.184 4.270 4.470 -0.028 0.000 0.226 342 S C 2.089 176.730 174.600 0.068 0.000 1.033 342 S CA 1.150 59.375 58.200 0.043 0.000 1.011 342 S CB -0.607 62.580 63.200 -0.022 0.000 0.852 342 S HN 0.666 nan 8.310 nan 0.000 0.457 343 A N 1.134 124.027 122.820 0.121 0.000 1.933 343 A HA -0.179 4.124 4.320 -0.028 0.000 0.218 343 A C 2.108 179.770 177.584 0.130 0.000 1.175 343 A CA 1.682 53.820 52.037 0.169 0.000 0.628 343 A CB -0.663 18.539 19.000 0.337 0.000 0.814 343 A HN 0.574 nan 8.150 nan 0.000 0.444 344 Q N -0.327 119.554 119.800 0.134 0.000 2.050 344 Q HA -0.134 4.189 4.340 -0.028 0.000 0.202 344 Q C 1.976 178.027 176.000 0.084 0.000 0.980 344 Q CA 1.728 57.596 55.803 0.108 0.000 0.840 344 Q CB -0.242 28.575 28.738 0.131 0.000 0.898 344 Q HN 0.687 nan 8.270 nan 0.000 0.424 345 I N 0.746 121.365 120.570 0.083 0.000 2.226 345 I HA -0.233 3.920 4.170 -0.028 0.000 0.245 345 I C 2.204 178.351 176.117 0.049 0.000 1.100 345 I CA 1.705 63.042 61.300 0.062 0.000 1.374 345 I CB -0.292 37.741 38.000 0.056 0.000 1.057 345 I HN 0.408 nan 8.210 nan 0.000 0.413 346 T N -1.980 112.604 114.554 0.049 0.000 3.129 346 T HA 0.241 4.574 4.350 -0.028 0.000 0.251 346 T C 1.423 176.148 174.700 0.042 0.000 1.117 346 T CA 0.345 62.468 62.100 0.039 0.000 1.034 346 T CB 0.173 69.060 68.868 0.032 0.000 0.968 346 T HN 0.536 nan 8.240 nan 0.000 0.526 347 G N 1.899 110.728 108.800 0.049 0.000 2.221 347 G HA2 -0.267 3.676 3.960 -0.028 0.000 0.265 347 G HA3 -0.267 3.676 3.960 -0.028 0.000 0.265 347 G C 0.015 174.942 174.900 0.044 0.000 1.041 347 G CA 0.261 45.387 45.100 0.042 0.000 0.807 347 G HN 0.597 nan 8.290 nan 0.000 0.502 348 M N 0.350 119.989 119.600 0.065 0.000 2.240 348 M HA 0.283 4.746 4.480 -0.028 0.000 0.333 348 M C 0.854 177.186 176.300 0.054 0.000 1.110 348 M CA 0.488 55.833 55.300 0.076 0.000 1.173 348 M CB 0.470 33.152 32.600 0.137 0.000 1.458 348 M HN 0.106 nan 8.290 nan 0.000 0.458 349 T N 2.121 116.697 114.554 0.037 0.000 2.780 349 T HA 0.435 4.768 4.350 -0.028 0.000 0.294 349 T C -0.391 174.293 174.700 -0.026 0.000 0.949 349 T CA -0.531 61.568 62.100 -0.002 0.000 1.074 349 T CB 0.643 69.505 68.868 -0.009 0.000 0.910 349 T HN 0.357 nan 8.240 nan 0.000 0.501 350 V N 3.499 123.364 119.914 -0.082 0.000 2.628 350 V HA 0.567 4.670 4.120 -0.028 0.000 0.306 350 V C 0.121 176.091 176.094 -0.206 0.000 1.045 350 V CA -0.671 61.517 62.300 -0.187 0.000 0.905 350 V CB 2.363 34.059 31.823 -0.212 0.000 0.997 350 V HN 0.935 nan 8.190 nan 0.000 0.436 351 T N 5.591 119.990 114.554 -0.258 0.000 2.840 351 T HA 0.605 4.938 4.350 -0.028 0.000 0.287 351 T C -0.484 174.045 174.700 -0.285 0.000 0.991 351 T CA -0.113 61.853 62.100 -0.222 0.000 0.964 351 T CB 0.796 69.570 68.868 -0.156 0.000 0.954 351 T HN 0.363 nan 8.240 nan 0.000 0.438 352 I N 3.454 123.839 120.570 -0.310 0.000 2.336 352 I HA 0.379 4.532 4.170 -0.028 0.000 0.292 352 I C 0.225 176.193 176.117 -0.248 0.000 0.991 352 I CA -0.743 60.326 61.300 -0.386 0.000 1.227 352 I CB 1.324 38.936 38.000 -0.646 0.000 1.366 352 I HN 0.284 nan 8.210 nan 0.000 0.466 353 K N 4.329 124.627 120.400 -0.169 0.000 2.213 353 K HA 0.632 4.935 4.320 -0.028 0.000 0.270 353 K C -0.494 176.071 176.600 -0.057 0.000 1.002 353 K CA -0.412 55.817 56.287 -0.096 0.000 0.868 353 K CB 1.922 34.384 32.500 -0.062 0.000 1.093 353 K HN 0.548 nan 8.250 nan 0.000 0.454 354 T N 1.075 115.594 114.554 -0.059 0.000 2.977 354 T HA 0.166 4.499 4.350 -0.028 0.000 0.345 354 T C -0.270 174.406 174.700 -0.041 0.000 1.562 354 T CA -0.682 61.395 62.100 -0.038 0.000 1.090 354 T CB 1.073 69.921 68.868 -0.033 0.000 1.383 354 T HN 0.656 nan 8.240 nan 0.000 0.484 355 N N 1.432 120.117 118.700 -0.025 0.000 2.416 355 N HA 0.211 4.934 4.740 -0.028 0.000 0.177 355 N C 0.963 176.476 175.510 0.005 0.000 1.036 355 N CA 0.488 53.534 53.050 -0.006 0.000 0.901 355 N CB 0.214 38.704 38.487 0.005 0.000 0.976 355 N HN 0.614 nan 8.380 nan 0.000 0.444 356 A N 0.542 123.341 122.820 -0.035 0.000 3.202 356 A HA 0.185 4.488 4.320 -0.028 0.000 0.258 356 A C -0.118 177.290 177.584 -0.293 0.000 1.572 356 A CA -0.345 51.636 52.037 -0.093 0.000 1.241 356 A CB -0.609 18.317 19.000 -0.122 0.000 1.127 356 A HN 0.381 nan 8.150 nan 0.000 0.648 357 c N 3.058 121.596 118.600 -0.103 0.000 2.365 357 c HA 0.577 5.131 4.570 -0.028 0.000 0.412 357 c C 0.057 174.141 174.090 -0.010 0.000 1.023 357 c CA -0.104 56.166 56.329 -0.099 0.000 1.287 357 c CB -2.507 39.979 42.510 -0.041 0.000 1.675 357 c HN 0.863 nan 8.230 nan 0.000 0.520 358 H N 0.918 119.994 119.070 0.009 0.000 2.987 358 H HA 0.370 4.910 4.556 -0.027 0.000 0.316 358 H C -0.787 174.563 175.328 0.036 0.000 1.380 358 H CA -0.897 55.161 56.048 0.018 0.000 1.160 358 H CB -0.135 29.642 29.762 0.024 0.000 1.865 358 H HN 0.206 nan 8.280 nan 0.000 0.521 359 N N 0.562 119.382 118.700 0.200 0.000 2.411 359 N HA 0.244 4.967 4.740 -0.028 0.000 0.261 359 N C 1.002 176.661 175.510 0.248 0.000 1.248 359 N CA 2.179 55.323 53.050 0.156 0.000 0.885 359 N CB 0.787 39.346 38.487 0.120 0.000 1.062 359 N HN 1.092 nan 8.380 nan 0.000 0.471 360 G N 1.406 110.322 108.800 0.194 0.000 2.175 360 G HA2 -0.210 3.734 3.960 -0.028 0.000 0.244 360 G HA3 -0.210 3.734 3.960 -0.028 0.000 0.244 360 G C 0.504 175.606 174.900 0.335 0.000 0.982 360 G CA -0.029 45.232 45.100 0.268 0.000 0.641 360 G HN 0.830 nan 8.290 nan 0.000 0.527 361 G N 0.160 108.972 108.800 0.021 0.000 2.483 361 G HA2 0.648 4.591 3.960 -0.028 0.000 0.248 361 G HA3 0.648 4.591 3.960 -0.028 0.000 0.248 361 G C 0.648 175.431 174.900 -0.196 0.000 1.248 361 G CA 0.533 45.486 45.100 -0.246 0.000 0.838 361 G HN 1.189 nan 8.290 nan 0.000 0.566 362 G N -0.554 108.009 108.800 -0.395 0.000 2.425 362 G HA2 0.718 4.661 3.960 -0.028 0.000 0.302 362 G HA3 0.718 4.661 3.960 -0.028 0.000 0.302 362 G C -0.821 173.843 174.900 -0.393 0.000 1.159 362 G CA -0.564 43.953 45.100 -0.973 0.000 0.865 362 G HN 1.046 nan 8.290 nan 0.000 0.515 363 F N -1.089 118.556 119.950 -0.508 0.000 2.686 363 F HA 0.674 5.181 4.527 -0.033 0.000 0.311 363 F C 0.407 176.083 175.800 -0.206 0.000 1.128 363 F CA -0.516 57.316 58.000 -0.281 0.000 0.946 363 F CB 1.737 40.600 39.000 -0.229 0.000 1.336 363 F HN 0.529 nan 8.300 nan 0.000 0.457 364 S N -1.634 114.068 115.700 0.003 0.000 2.648 364 S HA 0.314 4.767 4.470 -0.028 0.000 0.270 364 S C -0.468 174.208 174.600 0.127 0.000 1.082 364 S CA -0.267 57.903 58.200 -0.051 0.000 1.116 364 S CB -0.249 62.907 63.200 -0.074 0.000 1.040 364 S HN 0.674 nan 8.310 nan 0.000 0.572 365 E N 1.710 122.014 120.200 0.174 0.000 2.146 365 E HA 0.618 4.951 4.350 -0.028 0.000 0.282 365 E C -1.404 175.220 176.600 0.040 0.000 0.989 365 E CA -0.593 55.861 56.400 0.090 0.000 0.799 365 E CB 2.019 31.736 29.700 0.028 0.000 1.088 365 E HN 0.196 nan 8.360 nan 0.000 0.397 366 V N 4.435 124.328 119.914 -0.035 0.000 2.808 366 V HA 0.408 4.511 4.120 -0.028 0.000 0.308 366 V C -0.414 175.465 176.094 -0.359 0.000 1.099 366 V CA -0.760 61.379 62.300 -0.268 0.000 0.920 366 V CB 1.817 33.404 31.823 -0.392 0.000 1.014 366 V HN 0.592 nan 8.190 nan 0.000 0.425 367 I N 4.006 124.337 120.570 -0.398 0.000 2.354 367 I HA 0.495 4.649 4.170 -0.028 0.000 0.292 367 I C -1.112 174.779 176.117 -0.377 0.000 0.989 367 I CA -0.232 60.916 61.300 -0.254 0.000 1.188 367 I CB 1.458 39.383 38.000 -0.125 0.000 1.342 367 I HN 0.444 nan 8.210 nan 0.000 0.457 368 F N 5.759 125.705 119.950 -0.007 0.000 2.388 368 F HA 0.549 5.071 4.527 -0.007 0.000 0.358 368 F C 0.573 176.369 175.800 -0.006 0.000 1.122 368 F CA -0.510 57.487 58.000 -0.005 0.000 1.056 368 F CB 0.884 39.886 39.000 0.004 0.000 1.155 368 F HN 0.342 nan 8.300 nan 0.000 0.461 369 R N 0.000 120.577 120.500 0.128 0.000 2.786 369 R HA 0.000 4.323 4.340 -0.028 0.000 0.208 369 R CA 0.000 56.145 56.100 0.075 0.000 0.921 369 R CB 0.000 30.316 30.300 0.027 0.000 0.687 369 R HN 0.000 nan 8.270 nan 0.000 0.535