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_D DATA FIRST_RESID 401 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 401 T HA 0.000 nan 4.350 nan 0.000 0.000 401 T C 0.000 174.688 174.700 -0.021 0.000 0.000 401 T CA 0.000 62.092 62.100 -0.013 0.000 0.000 401 T CB 0.000 68.861 68.868 -0.012 0.000 0.000 402 P HA 0.392 nan 4.420 nan 0.000 0.278 402 P C -0.878 176.397 177.300 -0.042 0.000 1.238 402 P CA -0.355 62.728 63.100 -0.028 0.000 0.794 402 P CB 0.625 32.312 31.700 -0.021 0.000 0.955 403 D N 0.872 121.243 120.400 -0.048 0.000 2.455 403 D HA -0.003 4.620 4.640 -0.027 0.000 0.241 403 D C 0.979 177.236 176.300 -0.071 0.000 1.138 403 D CA -0.113 53.846 54.000 -0.068 0.000 0.877 403 D CB 0.607 41.369 40.800 -0.063 0.000 1.187 403 D HN 0.365 nan 8.370 nan 0.000 0.451 404 c N 2.567 121.107 118.600 -0.099 0.000 2.426 404 c HA 0.338 4.891 4.570 -0.027 0.000 0.318 404 c C 0.198 174.224 174.090 -0.106 0.000 1.451 404 c CA 0.405 56.674 56.329 -0.099 0.000 2.090 404 c CB -0.041 42.393 42.510 -0.127 0.000 2.151 404 c HN 0.525 nan 8.230 nan 0.000 0.608 405 V N -0.589 119.240 119.914 -0.142 0.000 3.049 405 V HA 0.737 4.841 4.120 -0.027 0.000 0.309 405 V C -0.849 175.157 176.094 -0.146 0.000 1.148 405 V CA -0.113 62.106 62.300 -0.135 0.000 0.990 405 V CB 1.229 32.962 31.823 -0.150 0.000 1.039 405 V HN 0.323 nan 8.190 nan 0.000 0.430 406 T N 1.499 115.983 114.554 -0.116 0.000 2.916 406 T HA 0.954 5.288 4.350 -0.027 0.000 0.298 406 T C 0.036 174.680 174.700 -0.092 0.000 1.031 406 T CA 0.185 62.219 62.100 -0.110 0.000 0.993 406 T CB 1.418 70.236 68.868 -0.084 0.000 1.045 406 T HN 1.880 nan 8.240 nan 0.000 0.454 407 G N 1.972 110.718 108.800 -0.091 0.000 2.343 407 G HA2 0.306 4.249 3.960 -0.027 0.000 0.289 407 G HA3 0.306 4.249 3.960 -0.027 0.000 0.289 407 G C -1.940 172.920 174.900 -0.066 0.000 1.295 407 G CA -0.973 44.086 45.100 -0.069 0.000 0.869 407 G HN 0.642 nan 8.290 nan 0.000 0.522 408 K N -0.343 120.030 120.400 -0.046 0.000 2.098 408 K HA 0.560 4.863 4.320 -0.027 0.000 0.261 408 K C -0.004 176.570 176.600 -0.044 0.000 0.987 408 K CA -0.665 55.605 56.287 -0.029 0.000 0.916 408 K CB 2.251 34.746 32.500 -0.007 0.000 1.039 408 K HN 0.269 nan 8.250 nan 0.000 0.455 409 V N 3.349 123.247 119.914 -0.026 0.000 2.421 409 V HA -0.041 4.062 4.120 -0.027 0.000 0.271 409 V C 1.418 177.494 176.094 -0.030 0.000 1.031 409 V CA 0.492 62.766 62.300 -0.042 0.000 1.032 409 V CB 0.296 32.126 31.823 0.011 0.000 1.009 409 V HN 0.815 nan 8.190 nan 0.000 0.477 410 E N 3.661 123.809 120.200 -0.086 0.000 2.072 410 E HA -0.024 4.309 4.350 -0.027 0.000 0.190 410 E C -0.230 176.432 176.600 0.103 0.000 0.982 410 E CA 1.304 57.695 56.400 -0.015 0.000 0.803 410 E CB 0.310 29.980 29.700 -0.049 0.000 0.755 410 E HN 0.858 nan 8.360 nan 0.000 0.453 411 Y N -2.505 117.795 120.300 -0.002 0.000 2.662 411 Y HA 0.360 4.892 4.550 -0.029 0.000 0.334 411 Y C -0.969 174.909 175.900 -0.037 0.000 1.185 411 Y CA -1.334 56.762 58.100 -0.007 0.000 1.074 411 Y CB 0.653 39.106 38.460 -0.012 0.000 1.330 411 Y HN -0.169 nan 8.280 nan 0.000 0.458 412 T N -0.235 114.429 114.554 0.184 0.000 2.916 412 T HA 0.742 5.076 4.350 -0.027 0.000 0.292 412 T C -1.366 173.298 174.700 -0.060 0.000 1.055 412 T CA -0.986 61.067 62.100 -0.079 0.000 1.009 412 T CB 2.487 71.270 68.868 -0.142 0.000 1.118 412 T HN 0.930 nan 8.240 nan 0.000 0.497 413 K N 0.997 121.186 120.400 -0.352 0.000 2.553 413 K HA 0.361 4.665 4.320 -0.027 0.000 0.250 413 K C -2.043 174.430 176.600 -0.212 0.000 0.953 413 K CA -0.827 55.369 56.287 -0.152 0.000 0.800 413 K CB 2.130 34.632 32.500 0.002 0.000 1.243 413 K HN 0.764 nan 8.250 nan 0.000 0.435 414 Y N 4.055 124.331 120.300 -0.039 0.000 2.336 414 Y HA 0.294 4.826 4.550 -0.031 0.000 0.335 414 Y C -0.340 175.602 175.900 0.069 0.000 1.046 414 Y CA 0.011 58.194 58.100 0.138 0.000 1.198 414 Y CB 0.760 39.350 38.460 0.217 0.000 1.182 414 Y HN 0.570 nan 8.280 nan 0.000 0.502 415 N N 3.889 122.494 118.700 -0.158 0.000 2.472 415 N HA 0.047 4.771 4.740 -0.027 0.000 0.289 415 N C 0.276 175.770 175.510 -0.027 0.000 1.156 415 N CA -0.365 52.642 53.050 -0.071 0.000 0.940 415 N CB 1.318 39.729 38.487 -0.125 0.000 1.200 415 N HN 0.804 nan 8.380 nan 0.000 0.511 416 D N 0.318 120.731 120.400 0.021 0.000 2.182 416 D HA -0.164 4.460 4.640 -0.027 0.000 0.201 416 D C 0.918 177.229 176.300 0.018 0.000 0.986 416 D CA 1.199 55.229 54.000 0.051 0.000 0.847 416 D CB 0.277 41.094 40.800 0.028 0.000 0.942 416 D HN 0.574 nan 8.370 nan 0.000 0.467 417 E N 0.000 120.173 120.200 -0.046 0.000 2.403 417 E HA -0.047 4.287 4.350 -0.027 0.000 0.187 417 E C -0.166 176.391 176.600 -0.071 0.000 1.073 417 E CA 0.349 56.715 56.400 -0.055 0.000 0.888 417 E CB -0.145 29.502 29.700 -0.088 0.000 1.035 417 E HN 0.218 nan 8.360 nan 0.000 0.471 418 D N 1.065 121.401 120.400 -0.106 0.000 3.076 418 D HA -0.133 4.490 4.640 -0.027 0.000 0.218 418 D C -0.044 176.102 176.300 -0.257 0.000 1.156 418 D CA 1.588 55.480 54.000 -0.180 0.000 0.921 418 D CB -1.793 39.011 40.800 0.007 0.000 1.113 418 D HN 0.585 nan 8.370 nan 0.000 0.418 419 T N -2.460 111.954 114.554 -0.235 0.000 2.912 419 T HA 0.631 4.965 4.350 -0.027 0.000 0.280 419 T C -0.187 174.471 174.700 -0.069 0.000 0.989 419 T CA -0.805 61.244 62.100 -0.085 0.000 0.995 419 T CB 2.056 70.921 68.868 -0.005 0.000 1.077 419 T HN 0.031 nan 8.240 nan 0.000 0.531 420 F N 0.605 120.500 119.950 -0.091 0.000 2.507 420 F HA 0.519 5.043 4.527 -0.006 0.000 0.328 420 F C -0.241 175.621 175.800 0.104 0.000 1.136 420 F CA -0.503 57.479 58.000 -0.031 0.000 0.930 420 F CB 1.960 40.965 39.000 0.008 0.000 1.166 420 F HN 0.706 nan 8.300 nan 0.000 0.436 421 T N 5.685 120.119 114.554 -0.201 0.000 2.829 421 T HA 0.627 4.961 4.350 -0.027 0.000 0.282 421 T C -0.842 173.749 174.700 -0.182 0.000 0.990 421 T CA -0.499 61.572 62.100 -0.049 0.000 1.028 421 T CB 1.276 70.149 68.868 0.009 0.000 0.951 421 T HN 0.513 nan 8.240 nan 0.000 0.460 422 V N 0.861 120.763 119.914 -0.019 0.000 2.735 422 V HA 0.858 4.962 4.120 -0.027 0.000 0.310 422 V C -0.846 175.095 176.094 -0.255 0.000 1.061 422 V CA -1.270 60.954 62.300 -0.127 0.000 0.913 422 V CB 1.923 33.744 31.823 -0.002 0.000 1.005 422 V HN 0.637 nan 8.190 nan 0.000 0.428 423 K N 3.367 123.472 120.400 -0.491 0.000 2.367 423 K HA 0.753 5.057 4.320 -0.027 0.000 0.263 423 K C -1.467 174.923 176.600 -0.351 0.000 1.000 423 K CA -0.404 55.551 56.287 -0.554 0.000 0.891 423 K CB 1.317 33.086 32.500 -1.218 0.000 1.117 423 K HN 0.777 nan 8.250 nan 0.000 0.443 424 V N 4.514 124.282 119.914 -0.244 0.000 2.531 424 V HA 0.699 4.803 4.120 -0.027 0.000 0.301 424 V C 0.804 176.812 176.094 -0.144 0.000 1.034 424 V CA 0.041 62.229 62.300 -0.187 0.000 0.865 424 V CB 0.808 32.507 31.823 -0.208 0.000 0.995 424 V HN 1.023 nan 8.190 nan 0.000 0.424 425 G N 4.861 113.598 108.800 -0.106 0.000 2.565 425 G HA2 -0.281 3.663 3.960 -0.027 0.000 0.295 425 G HA3 -0.281 3.663 3.960 -0.027 0.000 0.295 425 G C 0.452 175.315 174.900 -0.060 0.000 1.165 425 G CA 0.648 45.703 45.100 -0.075 0.000 0.977 425 G HN 0.998 nan 8.290 nan 0.000 0.546 426 D N 0.927 121.297 120.400 -0.050 0.000 2.398 426 D HA 0.198 4.822 4.640 -0.027 0.000 0.210 426 D C 0.507 176.789 176.300 -0.028 0.000 1.094 426 D CA 0.438 54.421 54.000 -0.028 0.000 0.839 426 D CB 0.228 41.020 40.800 -0.015 0.000 0.963 426 D HN 0.449 nan 8.370 nan 0.000 0.506 427 K N 0.742 121.107 120.400 -0.058 0.000 2.203 427 K HA 0.379 4.683 4.320 -0.027 0.000 0.251 427 K C -0.590 175.961 176.600 -0.082 0.000 0.944 427 K CA -0.547 55.708 56.287 -0.054 0.000 0.829 427 K CB 2.590 35.047 32.500 -0.072 0.000 1.125 427 K HN 0.053 nan 8.250 nan 0.000 0.430 428 E N 3.474 123.653 120.200 -0.035 0.000 2.129 428 E HA 0.342 4.676 4.350 -0.027 0.000 0.268 428 E C -1.129 175.489 176.600 0.030 0.000 0.900 428 E CA -0.426 55.957 56.400 -0.029 0.000 0.755 428 E CB 0.723 30.447 29.700 0.040 0.000 1.117 428 E HN 0.379 nan 8.360 nan 0.000 0.410 429 L N 4.532 125.780 121.223 0.042 0.000 2.341 429 L HA 0.620 4.944 4.340 -0.027 0.000 0.267 429 L C -0.470 176.613 176.870 0.355 0.000 1.009 429 L CA -1.217 53.721 54.840 0.163 0.000 0.819 429 L CB 1.236 43.341 42.059 0.076 0.000 1.323 429 L HN 0.507 nan 8.230 nan 0.000 0.425 430 F N -0.884 119.188 119.950 0.204 0.000 2.579 430 F HA 0.873 5.382 4.527 -0.030 0.000 0.324 430 F C -0.442 175.165 175.800 -0.321 0.000 1.058 430 F CA -0.668 57.355 58.000 0.038 0.000 0.944 430 F CB 2.049 41.035 39.000 -0.024 0.000 1.245 430 F HN 0.345 nan 8.300 nan 0.000 0.477 431 T N 1.136 115.445 114.554 -0.408 0.000 2.912 431 T HA 0.297 4.631 4.350 -0.027 0.000 0.299 431 T C -0.288 174.339 174.700 -0.122 0.000 1.052 431 T CA -0.610 61.071 62.100 -0.697 0.000 0.996 431 T CB 0.963 69.179 68.868 -1.086 0.000 1.070 431 T HN 0.891 nan 8.240 nan 0.000 0.465 432 N N 2.723 121.359 118.700 -0.106 0.000 2.270 432 N HA 0.073 4.796 4.740 -0.027 0.000 0.198 432 N C -0.096 175.388 175.510 -0.044 0.000 1.117 432 N CA -0.331 52.724 53.050 0.007 0.000 0.845 432 N CB 0.188 38.712 38.487 0.062 0.000 0.980 432 N HN 0.267 nan 8.380 nan 0.000 0.486 433 R N 0.986 121.428 120.500 -0.097 0.000 2.248 433 R HA 0.349 4.672 4.340 -0.027 0.000 0.337 433 R C 0.815 177.082 176.300 -0.055 0.000 1.106 433 R CA -0.038 56.020 56.100 -0.069 0.000 0.959 433 R CB 0.382 30.634 30.300 -0.079 0.000 1.075 433 R HN 0.221 nan 8.270 nan 0.000 0.480 434 A N 3.557 126.355 122.820 -0.036 0.000 1.948 434 A HA -0.243 4.061 4.320 -0.027 0.000 0.220 434 A C 1.582 179.132 177.584 -0.056 0.000 1.177 434 A CA 1.398 53.413 52.037 -0.036 0.000 0.636 434 A CB -0.187 18.810 19.000 -0.005 0.000 0.815 434 A HN 0.568 nan 8.150 nan 0.000 0.449 435 N N -0.005 118.672 118.700 -0.038 0.000 2.289 435 N HA -0.083 4.640 4.740 -0.027 0.000 0.184 435 N C 1.410 176.897 175.510 -0.038 0.000 1.016 435 N CA 1.014 54.043 53.050 -0.035 0.000 0.872 435 N CB -0.442 38.036 38.487 -0.015 0.000 0.973 435 N HN 0.552 nan 8.380 nan 0.000 0.433 436 L N 0.798 122.003 121.223 -0.029 0.000 2.395 436 L HA -0.063 4.261 4.340 -0.027 0.000 0.218 436 L C 2.148 178.956 176.870 -0.104 0.000 1.130 436 L CA 0.451 55.304 54.840 0.023 0.000 0.826 436 L CB -0.181 41.935 42.059 0.095 0.000 0.941 436 L HN 0.170 nan 8.230 nan 0.000 0.451 437 Q N -0.084 119.524 119.800 -0.321 0.000 2.002 437 Q HA -0.213 4.111 4.340 -0.027 0.000 0.204 437 Q C 2.464 178.193 176.000 -0.452 0.000 0.988 437 Q CA 2.211 57.540 55.803 -0.790 0.000 0.843 437 Q CB -0.230 28.092 28.738 -0.694 0.000 0.908 437 Q HN 0.584 nan 8.270 nan 0.000 0.420 438 S N 0.741 116.315 115.700 -0.211 0.000 2.383 438 S HA -0.090 4.363 4.470 -0.027 0.000 0.227 438 S C 2.027 176.593 174.600 -0.057 0.000 1.026 438 S CA 0.756 58.895 58.200 -0.101 0.000 0.981 438 S CB -0.544 62.611 63.200 -0.074 0.000 0.818 438 S HN 0.252 nan 8.310 nan 0.000 0.472 439 L N 0.697 121.883 121.223 -0.061 0.000 2.017 439 L HA -0.044 4.279 4.340 -0.027 0.000 0.208 439 L C 2.695 179.625 176.870 0.101 0.000 1.073 439 L CA 1.292 56.086 54.840 -0.077 0.000 0.745 439 L CB -0.728 41.267 42.059 -0.107 0.000 0.894 439 L HN 0.305 nan 8.230 nan 0.000 0.432 440 L N -0.730 120.629 121.223 0.227 0.000 2.056 440 L HA -0.215 4.109 4.340 -0.027 0.000 0.207 440 L C 2.550 179.598 176.870 0.297 0.000 1.078 440 L CA 0.689 55.748 54.840 0.364 0.000 0.749 440 L CB -0.369 41.968 42.059 0.465 0.000 0.901 440 L HN 0.232 nan 8.230 nan 0.000 0.433 441 L N -0.799 120.570 121.223 0.242 0.000 2.083 441 L HA -0.161 4.163 4.340 -0.027 0.000 0.209 441 L C 2.568 179.522 176.870 0.140 0.000 1.083 441 L CA 1.625 56.599 54.840 0.224 0.000 0.752 441 L CB -0.354 41.824 42.059 0.197 0.000 0.899 441 L HN 0.077 nan 8.230 nan 0.000 0.433 442 S N -0.317 115.437 115.700 0.090 0.000 2.368 442 S HA -0.139 4.315 4.470 -0.027 0.000 0.225 442 S C 2.092 176.736 174.600 0.074 0.000 1.030 442 S CA 1.082 59.311 58.200 0.049 0.000 0.999 442 S CB -0.547 62.644 63.200 -0.015 0.000 0.844 442 S HN 0.660 nan 8.310 nan 0.000 0.459 443 A N 1.188 124.086 122.820 0.129 0.000 1.933 443 A HA -0.183 4.120 4.320 -0.027 0.000 0.218 443 A C 2.099 179.763 177.584 0.133 0.000 1.175 443 A CA 1.701 53.844 52.037 0.177 0.000 0.628 443 A CB -0.663 18.546 19.000 0.349 0.000 0.814 443 A HN 0.577 nan 8.150 nan 0.000 0.444 444 Q N -0.335 119.547 119.800 0.136 0.000 2.050 444 Q HA -0.134 4.190 4.340 -0.027 0.000 0.202 444 Q C 1.971 178.022 176.000 0.085 0.000 0.980 444 Q CA 1.739 57.607 55.803 0.108 0.000 0.840 444 Q CB -0.242 28.575 28.738 0.131 0.000 0.898 444 Q HN 0.683 nan 8.270 nan 0.000 0.424 445 I N 0.755 121.375 120.570 0.084 0.000 2.226 445 I HA -0.234 3.920 4.170 -0.027 0.000 0.245 445 I C 2.222 178.369 176.117 0.050 0.000 1.100 445 I CA 1.703 63.041 61.300 0.063 0.000 1.374 445 I CB -0.276 37.758 38.000 0.057 0.000 1.057 445 I HN 0.411 nan 8.210 nan 0.000 0.413 446 T N -1.952 112.632 114.554 0.050 0.000 3.129 446 T HA 0.228 4.562 4.350 -0.027 0.000 0.251 446 T C 1.438 176.163 174.700 0.042 0.000 1.117 446 T CA 0.360 62.484 62.100 0.040 0.000 1.034 446 T CB 0.149 69.037 68.868 0.034 0.000 0.968 446 T HN 0.540 nan 8.240 nan 0.000 0.526 447 G N 1.866 110.695 108.800 0.049 0.000 2.221 447 G HA2 -0.266 3.678 3.960 -0.027 0.000 0.265 447 G HA3 -0.266 3.678 3.960 -0.027 0.000 0.265 447 G C 0.020 174.947 174.900 0.044 0.000 1.041 447 G CA 0.235 45.361 45.100 0.042 0.000 0.807 447 G HN 0.596 nan 8.290 nan 0.000 0.502 448 M N 0.384 120.023 119.600 0.065 0.000 2.245 448 M HA 0.272 4.736 4.480 -0.027 0.000 0.330 448 M C 0.839 177.170 176.300 0.051 0.000 1.098 448 M CA 0.558 55.903 55.300 0.075 0.000 1.172 448 M CB 0.426 33.109 32.600 0.137 0.000 1.467 448 M HN 0.102 nan 8.290 nan 0.000 0.454 449 T N 2.244 116.819 114.554 0.034 0.000 2.780 449 T HA 0.418 4.752 4.350 -0.027 0.000 0.294 449 T C -0.366 174.315 174.700 -0.032 0.000 0.949 449 T CA -0.516 61.581 62.100 -0.005 0.000 1.074 449 T CB 0.539 69.401 68.868 -0.011 0.000 0.910 449 T HN 0.351 nan 8.240 nan 0.000 0.501 450 V N 3.722 123.583 119.914 -0.088 0.000 2.581 450 V HA 0.548 4.652 4.120 -0.027 0.000 0.303 450 V C 0.201 176.168 176.094 -0.212 0.000 1.041 450 V CA -0.638 61.545 62.300 -0.196 0.000 0.907 450 V CB 2.273 33.960 31.823 -0.227 0.000 0.994 450 V HN 0.922 nan 8.190 nan 0.000 0.442 451 T N 5.740 120.138 114.554 -0.261 0.000 2.847 451 T HA 0.590 4.924 4.350 -0.027 0.000 0.291 451 T C -0.444 174.086 174.700 -0.284 0.000 0.998 451 T CA -0.104 61.863 62.100 -0.223 0.000 0.967 451 T CB 0.693 69.469 68.868 -0.154 0.000 0.954 451 T HN 0.360 nan 8.240 nan 0.000 0.441 452 I N 3.469 123.852 120.570 -0.311 0.000 2.336 452 I HA 0.375 4.529 4.170 -0.027 0.000 0.292 452 I C 0.279 176.250 176.117 -0.244 0.000 0.991 452 I CA -0.716 60.353 61.300 -0.384 0.000 1.227 452 I CB 1.260 38.873 38.000 -0.645 0.000 1.366 452 I HN 0.277 nan 8.210 nan 0.000 0.466 453 K N 4.355 124.655 120.400 -0.165 0.000 2.213 453 K HA 0.627 4.931 4.320 -0.027 0.000 0.270 453 K C -0.499 176.070 176.600 -0.052 0.000 1.002 453 K CA -0.413 55.818 56.287 -0.092 0.000 0.868 453 K CB 1.928 34.392 32.500 -0.059 0.000 1.093 453 K HN 0.564 nan 8.250 nan 0.000 0.454 454 T N 1.034 115.557 114.554 -0.053 0.000 2.977 454 T HA 0.170 4.504 4.350 -0.027 0.000 0.345 454 T C -0.302 174.378 174.700 -0.034 0.000 1.562 454 T CA -0.682 61.399 62.100 -0.032 0.000 1.090 454 T CB 1.077 69.930 68.868 -0.025 0.000 1.383 454 T HN 0.650 nan 8.240 nan 0.000 0.484 455 N N 1.374 120.063 118.700 -0.019 0.000 2.416 455 N HA 0.222 4.946 4.740 -0.027 0.000 0.177 455 N C 0.977 176.497 175.510 0.016 0.000 1.036 455 N CA 0.469 53.519 53.050 0.000 0.000 0.901 455 N CB 0.228 38.720 38.487 0.009 0.000 0.976 455 N HN 0.614 nan 8.380 nan 0.000 0.444 456 A N 0.515 123.323 122.820 -0.022 0.000 3.202 456 A HA 0.181 4.484 4.320 -0.027 0.000 0.258 456 A C -0.094 177.330 177.584 -0.266 0.000 1.572 456 A CA -0.354 51.643 52.037 -0.066 0.000 1.241 456 A CB -0.631 18.308 19.000 -0.102 0.000 1.127 456 A HN 0.380 nan 8.150 nan 0.000 0.648 457 c N 2.862 121.415 118.600 -0.079 0.000 2.365 457 c HA 0.573 5.127 4.570 -0.027 0.000 0.412 457 c C 0.074 174.167 174.090 0.006 0.000 1.023 457 c CA -0.078 56.201 56.329 -0.083 0.000 1.287 457 c CB -2.517 39.973 42.510 -0.033 0.000 1.675 457 c HN 0.858 nan 8.230 nan 0.000 0.520 458 H N 1.034 120.110 119.070 0.010 0.000 2.987 458 H HA 0.367 4.908 4.556 -0.026 0.000 0.316 458 H C -0.805 174.545 175.328 0.036 0.000 1.380 458 H CA -0.889 55.170 56.048 0.018 0.000 1.160 458 H CB -0.114 29.663 29.762 0.024 0.000 1.865 458 H HN 0.225 nan 8.280 nan 0.000 0.521 459 N N 0.475 119.288 118.700 0.188 0.000 2.411 459 N HA 0.247 4.971 4.740 -0.027 0.000 0.261 459 N C 1.006 176.654 175.510 0.229 0.000 1.248 459 N CA 2.153 55.290 53.050 0.144 0.000 0.885 459 N CB 0.837 39.394 38.487 0.116 0.000 1.062 459 N HN 1.089 nan 8.380 nan 0.000 0.471 460 G N 1.373 110.278 108.800 0.174 0.000 2.175 460 G HA2 -0.214 3.729 3.960 -0.027 0.000 0.244 460 G HA3 -0.214 3.729 3.960 -0.027 0.000 0.244 460 G C 0.512 175.596 174.900 0.306 0.000 0.982 460 G CA 0.003 45.252 45.100 0.249 0.000 0.641 460 G HN 0.833 nan 8.290 nan 0.000 0.527 461 G N 0.165 108.953 108.800 -0.020 0.000 2.527 461 G HA2 0.645 4.589 3.960 -0.027 0.000 0.248 461 G HA3 0.645 4.589 3.960 -0.027 0.000 0.248 461 G C 0.636 175.413 174.900 -0.206 0.000 1.231 461 G CA 0.536 45.471 45.100 -0.276 0.000 0.838 461 G HN 1.200 nan 8.290 nan 0.000 0.570 462 G N -0.602 107.961 108.800 -0.394 0.000 2.412 462 G HA2 0.721 4.665 3.960 -0.027 0.000 0.318 462 G HA3 0.721 4.665 3.960 -0.027 0.000 0.318 462 G C -0.835 173.822 174.900 -0.406 0.000 1.146 462 G CA -0.577 43.944 45.100 -0.964 0.000 0.882 462 G HN 1.025 nan 8.290 nan 0.000 0.501 463 F N -1.041 118.603 119.950 -0.511 0.000 2.686 463 F HA 0.690 5.198 4.527 -0.032 0.000 0.311 463 F C 0.425 176.101 175.800 -0.206 0.000 1.128 463 F CA -0.531 57.300 58.000 -0.281 0.000 0.946 463 F CB 1.783 40.646 39.000 -0.227 0.000 1.336 463 F HN 0.529 nan 8.300 nan 0.000 0.457 464 S N -1.696 114.005 115.700 0.001 0.000 2.612 464 S HA 0.310 4.764 4.470 -0.027 0.000 0.278 464 S C -0.477 174.203 174.600 0.133 0.000 1.082 464 S CA -0.270 57.905 58.200 -0.042 0.000 1.185 464 S CB -0.268 62.890 63.200 -0.070 0.000 1.077 464 S HN 0.672 nan 8.310 nan 0.000 0.585 465 E N 1.726 122.030 120.200 0.174 0.000 2.146 465 E HA 0.615 4.949 4.350 -0.027 0.000 0.282 465 E C -1.407 175.215 176.600 0.036 0.000 0.989 465 E CA -0.571 55.883 56.400 0.090 0.000 0.799 465 E CB 1.999 31.716 29.700 0.029 0.000 1.088 465 E HN 0.198 nan 8.360 nan 0.000 0.397 466 V N 4.533 124.428 119.914 -0.032 0.000 2.760 466 V HA 0.411 4.515 4.120 -0.027 0.000 0.309 466 V C -0.381 175.511 176.094 -0.336 0.000 1.077 466 V CA -0.761 61.382 62.300 -0.263 0.000 0.910 466 V CB 1.821 33.406 31.823 -0.397 0.000 1.008 466 V HN 0.593 nan 8.190 nan 0.000 0.424 467 I N 4.027 124.367 120.570 -0.383 0.000 2.354 467 I HA 0.505 4.658 4.170 -0.027 0.000 0.292 467 I C -1.133 174.769 176.117 -0.358 0.000 0.989 467 I CA -0.231 60.927 61.300 -0.235 0.000 1.188 467 I CB 1.470 39.400 38.000 -0.117 0.000 1.342 467 I HN 0.443 nan 8.210 nan 0.000 0.457 468 F N 5.716 125.661 119.950 -0.009 0.000 2.411 468 F HA 0.571 5.093 4.527 -0.008 0.000 0.352 468 F C 0.538 176.334 175.800 -0.007 0.000 1.123 468 F CA -0.518 57.478 58.000 -0.006 0.000 1.044 468 F CB 1.010 40.011 39.000 0.003 0.000 1.135 468 F HN 0.325 nan 8.300 nan 0.000 0.461 469 R N 0.000 120.583 120.500 0.139 0.000 2.786 469 R HA 0.000 4.324 4.340 -0.027 0.000 0.208 469 R CA 0.000 56.149 56.100 0.082 0.000 0.921 469 R CB 0.000 30.320 30.300 0.033 0.000 0.687 469 R HN 0.000 nan 8.270 nan 0.000 0.535