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 1wap_1_C DATA FIRST_RESID 8 DATA SEQUENCE DFVVIKAVED GVNVIGLTRG TDTKFHHSEK LDKGEVIIAQ FTEHTSAIKV DATA SEQUENCE RGEALIQTAY GEMKSEK 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.417 176.300 0.195 0.000 2.045 8 D CA 0.000 54.082 54.000 0.137 0.000 0.868 8 D CB 0.000 40.861 40.800 0.102 0.000 0.688 9 F N -0.783 119.161 119.950 -0.011 0.000 2.664 9 F HA 0.780 5.307 4.527 0.000 0.000 0.317 9 F C -1.167 174.554 175.800 -0.132 0.000 1.108 9 F CA -0.986 56.943 58.000 -0.119 0.000 0.957 9 F CB 0.948 39.894 39.000 -0.090 0.000 1.365 9 F HN 0.090 nan 8.300 nan 0.000 0.475 10 V N -0.157 119.821 119.914 0.107 0.000 2.735 10 V HA 0.884 5.004 4.120 0.000 0.000 0.310 10 V C -1.385 174.788 176.094 0.132 0.000 1.061 10 V CA -1.018 61.289 62.300 0.013 0.000 0.913 10 V CB 1.232 32.999 31.823 -0.093 0.000 1.005 10 V HN 0.880 nan 8.190 nan 0.000 0.428 11 V N 5.361 125.334 119.914 0.099 0.000 2.417 11 V HA 0.613 4.733 4.120 0.000 0.000 0.291 11 V C -0.287 175.824 176.094 0.027 0.000 1.024 11 V CA -0.271 62.081 62.300 0.087 0.000 0.861 11 V CB 1.335 33.228 31.823 0.117 0.000 0.985 11 V HN 0.833 nan 8.190 nan 0.000 0.436 12 I N 4.689 125.265 120.570 0.009 0.000 2.478 12 I HA 0.484 4.654 4.170 0.000 0.000 0.287 12 I C -0.337 175.777 176.117 -0.005 0.000 1.042 12 I CA -0.419 60.878 61.300 -0.004 0.000 1.067 12 I CB 1.855 39.844 38.000 -0.017 0.000 1.233 12 I HN 0.497 nan 8.210 nan 0.000 0.431 13 K N 5.497 125.895 120.400 -0.003 0.000 2.274 13 K HA 0.773 5.093 4.320 0.000 0.000 0.262 13 K C -0.582 176.014 176.600 -0.006 0.000 0.961 13 K CA -0.571 55.714 56.287 -0.004 0.000 0.833 13 K CB 1.663 34.162 32.500 -0.001 0.000 1.102 13 K HN 0.731 nan 8.250 nan 0.000 0.436 14 A N 3.820 126.635 122.820 -0.008 0.000 2.451 14 A HA 0.175 4.495 4.320 0.000 0.000 0.266 14 A C 0.968 178.548 177.584 -0.006 0.000 1.119 14 A CA -0.385 51.647 52.037 -0.009 0.000 0.786 14 A CB 0.176 19.170 19.000 -0.010 0.000 1.061 14 A HN 0.721 nan 8.150 nan 0.000 0.503 15 V N -0.738 119.173 119.914 -0.005 0.000 3.174 15 V HA 0.223 4.343 4.120 0.000 0.000 0.254 15 V C 0.400 176.492 176.094 -0.003 0.000 1.120 15 V CA 0.695 62.994 62.300 -0.003 0.000 1.114 15 V CB -0.613 31.209 31.823 -0.002 0.000 0.756 15 V HN 0.672 nan 8.190 nan 0.000 0.467 16 E N 0.082 120.279 120.200 -0.004 0.000 2.445 16 E HA 0.433 4.783 4.350 0.000 0.000 0.273 16 E C -1.303 175.294 176.600 -0.006 0.000 0.961 16 E CA -0.755 55.642 56.400 -0.004 0.000 0.807 16 E CB 1.209 30.907 29.700 -0.003 0.000 1.362 16 E HN 0.265 nan 8.360 nan 0.000 0.453 17 D N -0.296 120.101 120.400 -0.006 0.000 2.382 17 D HA 0.303 4.943 4.640 0.000 0.000 0.240 17 D C 0.898 177.194 176.300 -0.008 0.000 1.146 17 D CA 1.061 55.057 54.000 -0.007 0.000 0.897 17 D CB 0.854 41.650 40.800 -0.006 0.000 1.197 17 D HN 0.684 nan 8.370 nan 0.000 0.432 18 G N 0.529 109.323 108.800 -0.010 0.000 2.132 18 G HA2 -0.240 3.720 3.960 0.000 0.000 0.234 18 G HA3 -0.240 3.720 3.960 0.000 0.000 0.234 18 G C 0.274 175.164 174.900 -0.017 0.000 0.989 18 G CA -0.102 44.991 45.100 -0.012 0.000 0.676 18 G HN 0.458 nan 8.290 nan 0.000 0.522 19 V N 0.522 120.425 119.914 -0.019 0.000 2.637 19 V HA 0.381 4.501 4.120 0.000 0.000 0.296 19 V C 0.542 176.614 176.094 -0.036 0.000 1.046 19 V CA 0.002 62.287 62.300 -0.024 0.000 1.066 19 V CB 1.237 33.047 31.823 -0.021 0.000 0.968 19 V HN 0.444 nan 8.190 nan 0.000 0.483 20 N N 2.688 121.359 118.700 -0.048 0.000 2.372 20 N HA 0.576 5.316 4.740 0.000 0.000 0.291 20 N C -1.117 174.339 175.510 -0.090 0.000 1.024 20 N CA -0.506 52.500 53.050 -0.073 0.000 0.873 20 N CB 2.175 40.612 38.487 -0.084 0.000 1.206 20 N HN 0.401 nan 8.380 nan 0.000 0.486 21 V N 3.275 123.130 119.914 -0.098 0.000 2.328 21 V HA 0.433 4.553 4.120 0.000 0.000 0.278 21 V C -0.238 175.764 176.094 -0.153 0.000 1.021 21 V CA -0.574 61.663 62.300 -0.105 0.000 0.838 21 V CB 0.357 32.143 31.823 -0.062 0.000 0.999 21 V HN 0.574 nan 8.190 nan 0.000 0.447 22 I N 4.017 124.447 120.570 -0.233 0.000 2.354 22 I HA 0.594 4.764 4.170 0.000 0.000 0.292 22 I C 0.884 176.800 176.117 -0.335 0.000 0.989 22 I CA -0.296 60.781 61.300 -0.372 0.000 1.188 22 I CB 1.754 39.348 38.000 -0.677 0.000 1.342 22 I HN 0.658 nan 8.210 nan 0.000 0.457 23 G N 7.054 115.634 108.800 -0.367 0.000 2.332 23 G HA2 0.632 4.592 3.960 0.000 0.000 0.310 23 G HA3 0.632 4.592 3.960 0.000 0.000 0.310 23 G C -0.572 174.108 174.900 -0.367 0.000 1.123 23 G CA -0.507 44.381 45.100 -0.353 0.000 0.873 23 G HN 0.427 nan 8.290 nan 0.000 0.460 24 L N 1.963 123.161 121.223 -0.042 0.000 2.322 24 L HA 0.398 4.738 4.340 0.000 0.000 0.279 24 L C 1.081 178.127 176.870 0.293 0.000 1.036 24 L CA -0.976 53.949 54.840 0.142 0.000 0.807 24 L CB 1.790 43.938 42.059 0.150 0.000 1.226 24 L HN 0.654 nan 8.230 nan 0.000 0.433 25 T N -0.213 114.540 114.554 0.333 0.000 2.916 25 T HA 0.134 4.484 4.350 0.000 0.000 0.303 25 T C 0.155 174.966 174.700 0.186 0.000 1.025 25 T CA -0.615 61.665 62.100 0.300 0.000 1.142 25 T CB 0.902 69.911 68.868 0.235 0.000 0.947 25 T HN 0.606 nan 8.240 nan 0.000 0.544 26 R N 1.731 122.318 120.500 0.145 0.000 2.490 26 R HA 0.535 4.875 4.340 0.000 0.000 0.280 26 R C 0.647 176.980 176.300 0.054 0.000 1.077 26 R CA 0.728 56.875 56.100 0.079 0.000 1.065 26 R CB -0.201 30.121 30.300 0.037 0.000 1.003 26 R HN 1.164 nan 8.270 nan 0.000 0.470 27 G N 0.928 109.752 108.800 0.039 0.000 2.315 27 G HA2 -0.227 3.733 3.960 0.000 0.000 0.296 27 G HA3 -0.227 3.733 3.960 0.000 0.000 0.296 27 G C 0.446 175.366 174.900 0.033 0.000 1.289 27 G CA -0.122 44.995 45.100 0.028 0.000 0.996 27 G HN 0.582 nan 8.290 nan 0.000 0.487 28 T N -1.923 112.648 114.554 0.028 0.000 2.833 28 T HA 0.092 4.442 4.350 0.000 0.000 0.269 28 T C 0.566 175.286 174.700 0.034 0.000 1.054 28 T CA 2.124 64.239 62.100 0.026 0.000 1.135 28 T CB -0.209 68.671 68.868 0.021 0.000 0.869 28 T HN 0.475 nan 8.240 nan 0.000 0.466 29 D N 1.406 121.833 120.400 0.044 0.000 2.193 29 D HA 0.476 5.116 4.640 0.000 0.000 0.249 29 D C -0.695 175.650 176.300 0.075 0.000 1.034 29 D CA -0.177 53.854 54.000 0.053 0.000 0.902 29 D CB 1.610 42.442 40.800 0.054 0.000 1.182 29 D HN 0.122 nan 8.370 nan 0.000 0.436 30 T N 2.112 116.713 114.554 0.079 0.000 2.934 30 T HA 0.433 4.783 4.350 0.000 0.000 0.328 30 T C -0.065 174.711 174.700 0.128 0.000 1.068 30 T CA -0.754 61.414 62.100 0.113 0.000 1.018 30 T CB 0.693 69.623 68.868 0.103 0.000 1.009 30 T HN 0.090 nan 8.240 nan 0.000 0.471 31 K N 1.539 122.044 120.400 0.176 0.000 2.477 31 K HA 0.572 4.892 4.320 0.000 0.000 0.255 31 K C -0.952 175.864 176.600 0.360 0.000 0.952 31 K CA -1.050 55.345 56.287 0.180 0.000 0.826 31 K CB 1.703 34.274 32.500 0.118 0.000 1.331 31 K HN 0.232 nan 8.250 nan 0.000 0.437 32 F N 3.001 122.968 119.950 0.029 0.000 2.571 32 F HA 0.034 4.561 4.527 0.000 0.000 0.384 32 F C 1.609 177.419 175.800 0.017 0.000 1.058 32 F CA -0.116 57.870 58.000 -0.023 0.000 1.200 32 F CB -0.109 38.868 39.000 -0.039 0.000 1.077 32 F HN 0.684 nan 8.300 nan 0.000 0.558 33 H N -0.314 118.896 119.070 0.233 0.000 2.750 33 H HA 0.251 4.807 4.556 0.000 0.000 0.263 33 H C -0.259 175.190 175.328 0.201 0.000 0.964 33 H CA 0.251 56.404 56.048 0.175 0.000 1.205 33 H CB 0.177 30.021 29.762 0.136 0.000 1.454 33 H HN 0.602 nan 8.280 nan 0.000 0.503 34 H N -0.472 118.458 119.070 -0.233 0.000 3.121 34 H HA 0.429 4.985 4.556 0.000 0.000 0.337 34 H C -1.749 173.480 175.328 -0.164 0.000 1.198 34 H CA -0.539 55.452 56.048 -0.096 0.000 1.274 34 H CB 1.748 31.520 29.762 0.016 0.000 1.954 34 H HN 0.170 nan 8.280 nan 0.000 0.531 35 S N 3.635 118.931 115.700 -0.675 0.000 2.707 35 S HA 0.330 4.800 4.470 0.000 0.000 0.312 35 S C -1.007 173.224 174.600 -0.615 0.000 1.116 35 S CA -0.731 57.183 58.200 -0.476 0.000 1.078 35 S CB 0.919 63.970 63.200 -0.248 0.000 0.997 35 S HN 0.628 nan 8.310 nan 0.000 0.477 36 E N 3.802 123.805 120.200 -0.330 0.000 2.167 36 E HA 0.327 4.677 4.350 0.000 0.000 0.284 36 E C -0.735 175.816 176.600 -0.081 0.000 1.016 36 E CA -0.264 56.073 56.400 -0.104 0.000 0.817 36 E CB 0.643 30.419 29.700 0.126 0.000 1.080 36 E HN 0.549 nan 8.360 nan 0.000 0.397 37 K N 3.888 124.249 120.400 -0.064 0.000 2.276 37 K HA 0.332 4.652 4.320 0.000 0.000 0.283 37 K C -0.480 176.107 176.600 -0.022 0.000 1.044 37 K CA -0.263 55.997 56.287 -0.044 0.000 0.944 37 K CB 0.783 33.259 32.500 -0.039 0.000 1.012 37 K HN 0.471 nan 8.250 nan 0.000 0.472 38 L N 3.281 124.490 121.223 -0.023 0.000 2.333 38 L HA 0.307 4.647 4.340 0.000 0.000 0.280 38 L C -0.474 176.388 176.870 -0.014 0.000 1.004 38 L CA -0.889 53.942 54.840 -0.015 0.000 0.820 38 L CB 1.675 43.724 42.059 -0.017 0.000 1.247 38 L HN 0.604 nan 8.230 nan 0.000 0.416 39 D N 2.551 122.945 120.400 -0.010 0.000 2.294 39 D HA 0.128 4.768 4.640 0.000 0.000 0.250 39 D C -0.056 176.239 176.300 -0.008 0.000 1.058 39 D CA -0.480 53.515 54.000 -0.009 0.000 0.950 39 D CB 1.381 42.177 40.800 -0.007 0.000 1.158 39 D HN 0.260 nan 8.370 nan 0.000 0.453 40 K N 0.093 120.489 120.400 -0.007 0.000 2.511 40 K HA 0.068 4.388 4.320 0.000 0.000 0.277 40 K C 0.928 177.525 176.600 -0.005 0.000 1.025 40 K CA 1.066 57.350 56.287 -0.006 0.000 1.112 40 K CB -0.169 32.328 32.500 -0.005 0.000 0.859 40 K HN 0.651 nan 8.250 nan 0.000 0.485 41 G N 2.779 111.575 108.800 -0.005 0.000 2.195 41 G HA2 -0.252 3.708 3.960 0.000 0.000 0.246 41 G HA3 -0.252 3.708 3.960 0.000 0.000 0.246 41 G C -0.165 174.731 174.900 -0.006 0.000 0.984 41 G CA 0.229 45.326 45.100 -0.005 0.000 0.633 41 G HN 0.663 nan 8.290 nan 0.000 0.525 42 E N -0.521 119.675 120.200 -0.007 0.000 2.283 42 E HA 0.620 4.970 4.350 0.000 0.000 0.267 42 E C -0.363 176.231 176.600 -0.010 0.000 1.045 42 E CA -0.590 55.804 56.400 -0.009 0.000 0.884 42 E CB 2.242 31.937 29.700 -0.009 0.000 1.106 42 E HN 0.123 nan 8.360 nan 0.000 0.408 43 V N 2.437 122.344 119.914 -0.012 0.000 2.735 43 V HA 0.458 4.578 4.120 0.000 0.000 0.310 43 V C -0.569 175.514 176.094 -0.019 0.000 1.061 43 V CA -0.737 61.555 62.300 -0.013 0.000 0.913 43 V CB 1.905 33.721 31.823 -0.012 0.000 1.005 43 V HN 0.549 nan 8.190 nan 0.000 0.428 44 I N 4.406 124.964 120.570 -0.019 0.000 2.545 44 I HA 0.624 4.795 4.170 0.000 0.000 0.292 44 I C -1.440 174.658 176.117 -0.031 0.000 1.040 44 I CA -0.737 60.547 61.300 -0.028 0.000 1.068 44 I CB 1.818 39.804 38.000 -0.023 0.000 1.251 44 I HN 0.545 nan 8.210 nan 0.000 0.424 45 I N 7.745 128.280 120.570 -0.058 0.000 2.355 45 I HA 0.643 4.813 4.170 0.000 0.000 0.288 45 I C -0.132 175.933 176.117 -0.087 0.000 0.999 45 I CA -0.034 61.222 61.300 -0.073 0.000 1.163 45 I CB 1.628 39.518 38.000 -0.183 0.000 1.316 45 I HN 0.539 nan 8.210 nan 0.000 0.454 46 A N 5.929 128.723 122.820 -0.042 0.000 2.371 46 A HA 0.756 5.076 4.320 0.000 0.000 0.311 46 A C -0.629 176.912 177.584 -0.073 0.000 1.068 46 A CA -0.638 51.355 52.037 -0.074 0.000 0.744 46 A CB 1.165 20.107 19.000 -0.097 0.000 1.239 46 A HN 0.659 nan 8.150 nan 0.000 0.435 47 Q N 0.391 120.151 119.800 -0.067 0.000 2.212 47 Q HA 0.521 4.861 4.340 0.000 0.000 0.238 47 Q C -1.258 174.647 176.000 -0.158 0.000 0.955 47 Q CA -0.398 55.383 55.803 -0.036 0.000 0.906 47 Q CB 1.233 29.999 28.738 0.047 0.000 1.215 47 Q HN 0.654 nan 8.270 nan 0.000 0.478 48 F N 0.750 120.748 119.950 0.081 0.000 2.399 48 F HA 0.278 4.805 4.527 0.000 0.000 0.342 48 F C 0.968 176.802 175.800 0.055 0.000 1.106 48 F CA 0.034 58.072 58.000 0.063 0.000 1.196 48 F CB 1.112 40.139 39.000 0.044 0.000 1.163 48 F HN 0.484 nan 8.300 nan 0.000 0.547 49 T N -1.495 113.203 114.554 0.240 0.000 2.754 49 T HA 0.344 4.694 4.350 0.000 0.000 0.296 49 T C 0.560 175.302 174.700 0.071 0.000 1.205 49 T CA -0.803 61.376 62.100 0.132 0.000 1.009 49 T CB 1.260 70.198 68.868 0.117 0.000 1.368 49 T HN 0.360 nan 8.240 nan 0.000 0.509 50 E N 0.095 120.286 120.200 -0.014 0.000 2.171 50 E HA -0.114 4.236 4.350 0.000 0.000 0.197 50 E C 1.411 177.820 176.600 -0.318 0.000 0.997 50 E CA 1.948 58.237 56.400 -0.186 0.000 0.810 50 E CB -0.459 29.056 29.700 -0.309 0.000 0.738 50 E HN 0.781 nan 8.360 nan 0.000 0.467 51 H N -1.667 117.401 119.070 -0.002 0.000 2.654 51 H HA 0.263 4.819 4.556 0.000 0.000 0.264 51 H C -0.238 175.106 175.328 0.026 0.000 0.954 51 H CA 0.696 56.709 56.048 -0.058 0.000 1.199 51 H CB 0.900 30.537 29.762 -0.209 0.000 1.446 51 H HN -0.117 nan 8.280 nan 0.000 0.516 52 T N -0.006 114.678 114.554 0.217 0.000 2.833 52 T HA 0.207 4.557 4.350 0.000 0.000 0.297 52 T C 0.442 175.348 174.700 0.343 0.000 1.015 52 T CA -0.462 61.835 62.100 0.328 0.000 0.963 52 T CB 1.309 70.384 68.868 0.345 0.000 0.955 52 T HN 0.279 nan 8.240 nan 0.000 0.449 53 S N 0.989 116.865 115.700 0.294 0.000 2.603 53 S HA 0.659 5.129 4.470 0.000 0.000 0.232 53 S C 0.387 175.111 174.600 0.207 0.000 1.016 53 S CA -0.370 57.955 58.200 0.208 0.000 0.976 53 S CB 0.498 63.734 63.200 0.060 0.000 0.921 53 S HN 0.857 nan 8.310 nan 0.000 0.516 54 A N 0.896 123.923 122.820 0.346 0.000 2.547 54 A HA 0.786 5.106 4.320 0.000 0.000 0.297 54 A C -1.413 176.322 177.584 0.252 0.000 1.056 54 A CA -0.707 51.530 52.037 0.334 0.000 0.688 54 A CB 1.060 20.160 19.000 0.166 0.000 1.282 54 A HN 0.393 nan 8.150 nan 0.000 0.400 55 I N 1.470 122.159 120.570 0.199 0.000 2.499 55 I HA 0.387 4.557 4.170 0.000 0.000 0.288 55 I C -0.304 175.797 176.117 -0.026 0.000 1.048 55 I CA -0.404 60.899 61.300 0.006 0.000 1.062 55 I CB 2.370 40.307 38.000 -0.106 0.000 1.238 55 I HN 0.586 nan 8.210 nan 0.000 0.426 56 K N 4.909 125.239 120.400 -0.117 0.000 2.207 56 K HA 0.770 5.090 4.320 0.000 0.000 0.255 56 K C -1.282 175.249 176.600 -0.115 0.000 0.941 56 K CA -0.819 55.402 56.287 -0.110 0.000 0.825 56 K CB 2.881 35.276 32.500 -0.175 0.000 1.119 56 K HN 0.251 nan 8.250 nan 0.000 0.430 57 V N 2.760 122.633 119.914 -0.068 0.000 2.487 57 V HA 0.447 4.567 4.120 0.000 0.000 0.298 57 V C -0.553 175.517 176.094 -0.040 0.000 1.028 57 V CA -0.868 61.398 62.300 -0.057 0.000 0.860 57 V CB 1.523 33.324 31.823 -0.036 0.000 0.991 57 V HN 0.684 nan 8.190 nan 0.000 0.427 58 R N 2.862 123.336 120.500 -0.043 0.000 2.513 58 R HA 0.727 5.068 4.340 0.000 0.000 0.301 58 R C 0.003 176.291 176.300 -0.020 0.000 0.968 58 R CA 0.470 56.555 56.100 -0.025 0.000 0.872 58 R CB 1.831 32.117 30.300 -0.023 0.000 1.177 58 R HN 1.203 nan 8.270 nan 0.000 0.444 59 G N 2.175 110.969 108.800 -0.010 0.000 2.462 59 G HA2 -0.169 3.791 3.960 0.000 0.000 0.685 59 G HA3 -0.169 3.791 3.960 0.000 0.000 0.685 59 G C -1.399 173.497 174.900 -0.007 0.000 1.295 59 G CA -0.839 44.255 45.100 -0.009 0.000 0.941 59 G HN 0.613 nan 8.290 nan 0.000 0.554 60 E N 0.102 120.299 120.200 -0.006 0.000 2.152 60 E HA 0.590 4.940 4.350 0.000 0.000 0.285 60 E C 0.200 176.797 176.600 -0.005 0.000 1.043 60 E CA 0.133 56.531 56.400 -0.004 0.000 0.839 60 E CB 0.572 30.270 29.700 -0.002 0.000 1.069 60 E HN 1.482 nan 8.360 nan 0.000 0.399 61 A N 4.212 127.029 122.820 -0.004 0.000 2.574 61 A HA 0.447 4.767 4.320 0.000 0.000 0.297 61 A C -1.863 175.720 177.584 -0.002 0.000 1.062 61 A CA -0.815 51.219 52.037 -0.005 0.000 0.686 61 A CB 1.295 20.289 19.000 -0.010 0.000 1.285 61 A HN 0.557 nan 8.150 nan 0.000 0.403 62 L N 2.115 123.338 121.223 -0.001 0.000 2.275 62 L HA 0.782 5.122 4.340 0.000 0.000 0.288 62 L C -1.005 175.866 176.870 0.002 0.000 1.046 62 L CA -0.128 54.713 54.840 0.002 0.000 0.805 62 L CB 0.440 42.501 42.059 0.004 0.000 1.193 62 L HN 0.521 nan 8.230 nan 0.000 0.426 63 I N 4.719 125.291 120.570 0.003 0.000 2.433 63 I HA 0.436 4.606 4.170 0.000 0.000 0.292 63 I C -0.513 175.605 176.117 0.001 0.000 1.001 63 I CA -0.530 60.771 61.300 0.001 0.000 1.119 63 I CB 1.754 39.754 38.000 -0.000 0.000 1.289 63 I HN 0.578 nan 8.210 nan 0.000 0.438 64 Q N 4.532 124.330 119.800 -0.003 0.000 2.340 64 Q HA 0.598 4.938 4.340 0.000 0.000 0.268 64 Q C -0.553 175.410 176.000 -0.060 0.000 1.031 64 Q CA -0.784 55.009 55.803 -0.016 0.000 0.804 64 Q CB 2.782 31.520 28.738 0.000 0.000 1.286 64 Q HN 0.792 nan 8.270 nan 0.000 0.448 65 T N -2.442 112.050 114.554 -0.104 0.000 2.831 65 T HA 0.614 4.964 4.350 0.000 0.000 0.287 65 T C 0.822 175.352 174.700 -0.283 0.000 1.070 65 T CA -0.157 61.806 62.100 -0.228 0.000 1.010 65 T CB 1.158 69.882 68.868 -0.242 0.000 1.264 65 T HN 0.486 nan 8.240 nan 0.000 0.532 66 A N -0.210 122.319 122.820 -0.485 0.000 2.032 66 A HA -0.007 4.313 4.320 0.000 0.000 0.221 66 A C 1.485 178.935 177.584 -0.224 0.000 1.165 66 A CA 1.381 53.152 52.037 -0.444 0.000 0.645 66 A CB -1.200 17.424 19.000 -0.626 0.000 0.807 66 A HN 0.818 nan 8.150 nan 0.000 0.453 67 Y N -0.848 119.428 120.300 -0.039 0.000 2.466 67 Y HA 0.429 4.979 4.550 -0.000 0.000 0.272 67 Y C 1.513 177.404 175.900 -0.016 0.000 1.169 67 Y CA -0.299 57.787 58.100 -0.023 0.000 1.285 67 Y CB -0.787 37.665 38.460 -0.014 0.000 1.078 67 Y HN 0.491 nan 8.280 nan 0.000 0.523 68 G N 0.049 108.892 108.800 0.072 0.000 2.318 68 G HA2 -0.089 3.871 3.960 0.000 0.000 0.367 68 G HA3 -0.089 3.871 3.960 0.000 0.000 0.367 68 G C -1.115 173.800 174.900 0.025 0.000 1.260 68 G CA -1.110 44.019 45.100 0.049 0.000 1.055 68 G HN 0.012 nan 8.290 nan 0.000 0.484 69 E N -0.598 119.617 120.200 0.026 0.000 2.214 69 E HA 0.650 5.000 4.350 0.000 0.000 0.274 69 E C -0.418 176.195 176.600 0.022 0.000 0.977 69 E CA -0.654 55.756 56.400 0.018 0.000 0.827 69 E CB 2.028 31.736 29.700 0.014 0.000 1.130 69 E HN 0.496 nan 8.360 nan 0.000 0.394 70 M N 2.413 122.024 119.600 0.018 0.000 2.501 70 M HA 0.282 4.762 4.480 0.000 0.000 0.293 70 M C -1.804 174.504 176.300 0.013 0.000 1.192 70 M CA -0.839 54.472 55.300 0.019 0.000 0.886 70 M CB 1.936 34.551 32.600 0.025 0.000 1.710 70 M HN 0.206 nan 8.290 nan 0.000 0.457 71 K N 2.164 122.571 120.400 0.012 0.000 2.358 71 K HA 0.717 5.037 4.320 0.000 0.000 0.260 71 K C -1.348 175.256 176.600 0.007 0.000 0.956 71 K CA -0.343 55.949 56.287 0.008 0.000 0.834 71 K CB 1.150 33.654 32.500 0.008 0.000 1.102 71 K HN 0.702 nan 8.250 nan 0.000 0.431 72 S N 3.185 118.888 115.700 0.004 0.000 2.586 72 S HA 0.450 4.920 4.470 0.000 0.000 0.274 72 S C -0.436 174.165 174.600 0.002 0.000 1.281 72 S CA -0.773 57.429 58.200 0.003 0.000 1.035 72 S CB 0.961 64.160 63.200 -0.002 0.000 0.962 72 S HN 0.625 nan 8.310 nan 0.000 0.512 73 E N 0.966 121.168 120.200 0.003 0.000 2.221 73 E HA 0.399 4.749 4.350 0.000 0.000 0.268 73 E C -0.545 176.057 176.600 0.003 0.000 0.933 73 E CA -0.878 55.524 56.400 0.003 0.000 0.809 73 E CB 1.968 31.672 29.700 0.005 0.000 1.190 73 E HN 0.609 nan 8.360 nan 0.000 0.406 74 K N 0.000 120.401 120.400 0.002 0.000 2.780 74 K HA 0.000 4.320 4.320 0.000 0.000 0.191 74 K CA 0.000 56.288 56.287 0.001 0.000 0.838 74 K CB 0.000 32.500 32.500 0.001 0.000 1.064 74 K HN 0.000 nan 8.250 nan 0.000 0.543