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 2vhm_1_W DATA FIRST_RESID 1 DATA SEQUENCE AHKKAGGSTR NGRDSEAKRL GVKRFGGESV LAGSIIVRQR GTKFHAGANV DATA SEQUENCE GCGRDHTLFA KADGKVKFEV KGPKNRKFIS IEAE 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.640 177.584 0.094 0.000 1.274 1 A CA 0.000 52.073 52.037 0.060 0.000 0.836 1 A CB 0.000 19.023 19.000 0.039 0.000 0.831 2 H N 0.527 119.598 119.070 0.001 0.000 2.741 2 H HA 0.606 5.162 4.556 0.000 0.000 0.282 2 H C 0.414 175.743 175.328 0.001 0.000 1.122 2 H CA 0.333 56.381 56.048 0.001 0.000 1.293 2 H CB 0.889 30.651 29.762 0.001 0.000 1.415 2 H HN 0.138 nan 8.280 nan 0.000 0.472 3 K N 2.711 123.007 120.400 -0.172 0.000 2.514 3 K HA 0.174 4.494 4.320 -0.000 0.000 0.207 3 K C -0.393 176.099 176.600 -0.180 0.000 1.035 3 K CA -0.150 56.063 56.287 -0.123 0.000 1.113 3 K CB 0.511 32.970 32.500 -0.068 0.000 0.846 3 K HN 0.212 nan 8.250 nan 0.000 0.491 4 K N 0.687 120.876 120.400 -0.352 0.000 2.616 4 K HA 0.387 4.707 4.320 -0.000 0.000 0.241 4 K C -0.736 175.750 176.600 -0.189 0.000 0.961 4 K CA -0.081 56.049 56.287 -0.261 0.000 0.942 4 K CB 1.375 33.717 32.500 -0.263 0.000 1.153 4 K HN 0.028 nan 8.250 nan 0.000 0.452 5 A N 2.517 125.303 122.820 -0.056 0.000 2.430 5 A HA 0.354 4.674 4.320 -0.000 0.000 0.243 5 A C 1.184 178.779 177.584 0.018 0.000 1.254 5 A CA 0.736 52.787 52.037 0.023 0.000 0.914 5 A CB -0.060 18.962 19.000 0.036 0.000 0.998 5 A HN 0.998 nan 8.150 nan 0.000 0.515 6 G N 0.273 109.072 108.800 -0.003 0.000 5.186 6 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.291 6 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.291 6 G C 2.035 176.936 174.900 0.002 0.000 1.394 6 G CA 1.565 46.666 45.100 0.001 0.000 1.121 6 G HN 1.756 nan 8.290 nan 0.000 0.802 7 G N 0.056 108.861 108.800 0.009 0.000 3.129 7 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.333 7 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.333 7 G C 1.307 176.209 174.900 0.004 0.000 1.524 7 G CA 3.172 48.276 45.100 0.008 0.000 1.574 7 G HN 2.299 nan 8.290 nan 0.000 0.870 8 S N -1.526 114.174 115.700 0.000 0.000 3.808 8 S HA -0.192 4.278 4.470 -0.000 0.000 0.312 8 S C 0.623 175.223 174.600 0.000 0.000 1.134 8 S CA 1.537 59.736 58.200 -0.002 0.000 0.884 8 S CB -2.139 61.060 63.200 -0.001 0.000 0.918 8 S HN 1.970 nan 8.310 nan 0.000 0.523 9 T N 0.151 114.705 114.554 0.001 0.000 3.598 9 T HA 0.499 4.849 4.350 -0.000 0.000 0.343 9 T C 0.182 174.883 174.700 0.001 0.000 1.697 9 T CA -0.775 61.327 62.100 0.002 0.000 1.247 9 T CB -0.092 68.778 68.868 0.003 0.000 1.210 9 T HN 0.443 nan 8.240 nan 0.000 0.820 10 R N 2.699 123.198 120.500 -0.001 0.000 2.701 10 R HA 0.234 4.574 4.340 -0.000 0.000 0.281 10 R C 0.395 176.694 176.300 -0.001 0.000 1.367 10 R CA -0.427 55.672 56.100 -0.002 0.000 1.510 10 R CB -0.209 30.088 30.300 -0.005 0.000 1.306 10 R HN 0.676 nan 8.270 nan 0.000 0.682 11 N N 1.347 120.047 118.700 0.000 0.000 1.866 11 N HA -0.406 4.334 4.740 -0.000 0.000 0.151 11 N C 1.081 176.592 175.510 0.001 0.000 0.464 11 N CA 2.669 55.720 53.050 0.001 0.000 1.302 11 N CB -1.317 37.170 38.487 0.001 0.000 1.343 11 N HN 0.488 nan 8.380 nan 0.000 0.418 12 G N -2.130 106.671 108.800 0.001 0.000 2.278 12 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.210 12 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.210 12 G C 0.090 174.991 174.900 0.002 0.000 1.000 12 G CA 0.390 45.491 45.100 0.002 0.000 0.635 12 G HN 0.831 nan 8.290 nan 0.000 0.495 13 R N 1.086 121.588 120.500 0.002 0.000 3.387 13 R HA -0.149 4.191 4.340 -0.000 0.000 0.254 13 R C 0.008 176.310 176.300 0.003 0.000 1.006 13 R CA 1.294 57.395 56.100 0.002 0.000 0.677 13 R CB -2.322 27.979 30.300 0.001 0.000 1.063 13 R HN 0.693 nan 8.270 nan 0.000 0.453 14 D N 0.764 121.167 120.400 0.004 0.000 2.505 14 D HA 0.032 4.672 4.640 -0.000 0.000 0.229 14 D C 0.884 177.188 176.300 0.006 0.000 1.215 14 D CA 1.263 55.267 54.000 0.006 0.000 0.880 14 D CB 0.442 41.246 40.800 0.007 0.000 1.228 14 D HN 0.492 nan 8.370 nan 0.000 0.497 15 S N -1.490 114.215 115.700 0.007 0.000 2.587 15 S HA 0.297 4.767 4.470 -0.000 0.000 0.269 15 S C 0.102 174.707 174.600 0.009 0.000 1.154 15 S CA -0.938 57.266 58.200 0.007 0.000 0.824 15 S CB 1.775 64.977 63.200 0.004 0.000 1.118 15 S HN 0.574 nan 8.310 nan 0.000 0.462 16 E N -0.152 120.053 120.200 0.008 0.000 2.552 16 E HA -0.366 3.984 4.350 -0.000 0.000 0.250 16 E C 1.176 177.786 176.600 0.017 0.000 1.291 16 E CA 0.627 57.034 56.400 0.011 0.000 0.711 16 E CB -1.203 28.501 29.700 0.007 0.000 1.275 16 E HN 0.928 nan 8.360 nan 0.000 0.413 17 A N 0.045 122.875 122.820 0.017 0.000 2.259 17 A HA -0.106 4.214 4.320 -0.000 0.000 0.212 17 A C 0.856 178.453 177.584 0.022 0.000 1.178 17 A CA 1.083 53.133 52.037 0.021 0.000 0.734 17 A CB -0.054 18.957 19.000 0.017 0.000 0.774 17 A HN 0.201 nan 8.150 nan 0.000 0.481 18 K N -0.492 119.919 120.400 0.020 0.000 2.202 18 K HA 0.363 4.683 4.320 -0.000 0.000 0.238 18 K C 0.628 177.243 176.600 0.026 0.000 1.070 18 K CA 0.470 56.767 56.287 0.018 0.000 0.859 18 K CB 0.087 32.597 32.500 0.017 0.000 1.140 18 K HN 0.433 nan 8.250 nan 0.000 0.515 19 R N -0.637 119.877 120.500 0.023 0.000 2.522 19 R HA 0.225 4.565 4.340 -0.000 0.000 0.418 19 R C -0.726 175.592 176.300 0.029 0.000 0.973 19 R CA -0.361 55.757 56.100 0.031 0.000 1.096 19 R CB -1.137 29.178 30.300 0.024 0.000 1.449 19 R HN 0.312 nan 8.270 nan 0.000 0.622 20 L N -0.790 120.455 121.223 0.035 0.000 2.453 20 L HA 0.409 4.749 4.340 -0.000 0.000 0.283 20 L C 1.167 178.094 176.870 0.096 0.000 1.284 20 L CA 0.958 55.826 54.840 0.047 0.000 0.822 20 L CB -0.273 41.829 42.059 0.072 0.000 1.081 20 L HN 0.380 nan 8.230 nan 0.000 0.562 21 G N -0.228 108.681 108.800 0.182 0.000 2.353 21 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.294 21 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.294 21 G C -0.140 174.865 174.900 0.175 0.000 1.077 21 G CA -0.121 45.240 45.100 0.435 0.000 1.098 21 G HN 0.706 nan 8.290 nan 0.000 0.511 22 V N 1.364 121.173 119.914 -0.175 0.000 2.425 22 V HA 0.345 4.465 4.120 -0.000 0.000 0.276 22 V C 1.386 177.426 176.094 -0.090 0.000 1.017 22 V CA 0.953 63.163 62.300 -0.150 0.000 1.062 22 V CB -0.008 31.676 31.823 -0.232 0.000 0.997 22 V HN 1.484 nan 8.190 nan 0.000 0.476 23 K N 3.557 123.949 120.400 -0.014 0.000 1.939 23 K HA -0.350 3.970 4.320 -0.000 0.000 0.165 23 K C 0.788 177.368 176.600 -0.033 0.000 1.508 23 K CA 1.407 57.675 56.287 -0.031 0.000 0.525 23 K CB -0.698 31.762 32.500 -0.067 0.000 0.615 23 K HN 0.578 nan 8.250 nan 0.000 0.888 24 R N 2.121 122.547 120.500 -0.124 0.000 4.510 24 R HA 0.034 4.374 4.340 -0.000 0.000 0.170 24 R C 0.864 177.160 176.300 -0.007 0.000 1.906 24 R CA 0.530 56.540 56.100 -0.150 0.000 1.492 24 R CB -0.942 29.117 30.300 -0.401 0.000 1.383 24 R HN 0.501 nan 8.270 nan 0.000 0.823 25 F N 0.527 120.419 119.950 -0.097 0.000 2.259 25 F HA 0.016 4.543 4.527 -0.000 0.000 0.298 25 F C 1.306 177.090 175.800 -0.028 0.000 1.088 25 F CA 0.954 58.913 58.000 -0.069 0.000 1.358 25 F CB 0.450 39.402 39.000 -0.080 0.000 1.040 25 F HN 0.597 nan 8.300 nan 0.000 0.505 26 G N -0.257 108.661 108.800 0.196 0.000 1.775 26 G HA2 0.268 4.228 3.960 -0.000 0.000 0.059 26 G HA3 0.268 4.228 3.960 -0.000 0.000 0.059 26 G C 0.148 175.046 174.900 -0.002 0.000 1.152 26 G CA -0.267 44.889 45.100 0.093 0.000 1.107 26 G HN 0.757 nan 8.290 nan 0.000 0.323 27 G N -0.822 107.861 108.800 -0.195 0.000 2.586 27 G HA2 0.655 4.614 3.960 -0.000 0.000 0.105 27 G HA3 0.655 4.614 3.960 -0.000 0.000 0.105 27 G C -0.427 174.299 174.900 -0.291 0.000 1.129 27 G CA 1.233 46.178 45.100 -0.259 0.000 1.127 27 G HN 2.021 nan 8.290 nan 0.000 0.532 28 E N -1.418 118.655 120.200 -0.212 0.000 8.078 28 E HA -0.094 4.256 4.350 -0.000 0.000 0.466 28 E C 0.186 176.711 176.600 -0.124 0.000 0.790 28 E CA 0.892 57.195 56.400 -0.161 0.000 1.391 28 E CB -1.109 28.480 29.700 -0.185 0.000 0.986 28 E HN 0.997 nan 8.360 nan 0.000 0.262 29 S N 2.303 117.958 115.700 -0.074 0.000 3.305 29 S HA 0.143 4.613 4.470 -0.000 0.000 0.248 29 S C 1.163 175.746 174.600 -0.028 0.000 1.288 29 S CA 0.215 58.394 58.200 -0.035 0.000 1.249 29 S CB -0.428 62.753 63.200 -0.032 0.000 1.116 29 S HN 0.372 nan 8.310 nan 0.000 0.465 30 V N 0.436 120.330 119.914 -0.033 0.000 2.504 30 V HA 0.294 4.414 4.120 -0.000 0.000 0.215 30 V C 1.273 177.372 176.094 0.007 0.000 1.123 30 V CA 0.366 62.645 62.300 -0.036 0.000 1.143 30 V CB -0.283 31.487 31.823 -0.088 0.000 0.743 30 V HN 0.442 nan 8.190 nan 0.000 0.494 31 L N -1.891 119.353 121.223 0.035 0.000 3.365 31 L HA 0.662 5.002 4.340 -0.000 0.000 0.222 31 L C -0.873 176.061 176.870 0.107 0.000 1.790 31 L CA 0.696 55.572 54.840 0.060 0.000 1.932 31 L CB 0.322 42.411 42.059 0.049 0.000 1.872 31 L HN 0.774 nan 8.230 nan 0.000 0.582 32 A N 0.372 123.259 122.820 0.111 0.000 3.309 32 A HA 0.445 4.765 4.320 -0.000 0.000 0.255 32 A C 0.513 178.161 177.584 0.106 0.000 1.253 32 A CA 1.173 53.289 52.037 0.132 0.000 0.735 32 A CB -2.181 16.920 19.000 0.168 0.000 1.083 32 A HN 2.318 nan 8.150 nan 0.000 0.378 33 G N -0.069 108.781 108.800 0.083 0.000 2.830 33 G HA2 0.283 4.243 3.960 -0.000 0.000 0.298 33 G HA3 0.283 4.243 3.960 -0.000 0.000 0.298 33 G C 0.033 174.975 174.900 0.071 0.000 1.031 33 G CA 0.524 45.667 45.100 0.071 0.000 1.179 33 G HN 2.201 nan 8.290 nan 0.000 0.527 34 S N 1.452 117.188 115.700 0.060 0.000 3.729 34 S HA 0.508 4.978 4.470 -0.000 0.000 0.235 34 S C 0.948 175.594 174.600 0.076 0.000 1.367 34 S CA -0.500 57.735 58.200 0.060 0.000 0.907 34 S CB -0.266 62.955 63.200 0.036 0.000 1.471 34 S HN 0.764 nan 8.310 nan 0.000 0.476 35 I N 3.880 124.514 120.570 0.105 0.000 3.244 35 I HA 0.346 4.516 4.170 -0.000 0.000 0.314 35 I C 1.368 177.585 176.117 0.167 0.000 1.043 35 I CA -0.118 61.247 61.300 0.108 0.000 1.099 35 I CB 0.436 38.488 38.000 0.087 0.000 1.449 35 I HN 0.572 nan 8.210 nan 0.000 0.625 36 I N 2.480 123.129 120.570 0.131 0.000 4.830 36 I HA -0.454 3.716 4.170 -0.000 0.000 0.043 36 I C 0.900 177.126 176.117 0.181 0.000 0.632 36 I CA 3.454 64.846 61.300 0.154 0.000 0.452 36 I CB -1.281 36.814 38.000 0.158 0.000 0.469 36 I HN 0.573 nan 8.210 nan 0.000 0.154 37 V N -2.031 118.054 119.914 0.284 0.000 4.121 37 V HA 0.243 4.363 4.120 -0.000 0.000 0.162 37 V C 1.791 177.853 176.094 -0.054 0.000 1.393 37 V CA 0.614 62.981 62.300 0.112 0.000 1.131 37 V CB -1.001 30.867 31.823 0.075 0.000 1.170 37 V HN 0.774 nan 8.190 nan 0.000 0.598 38 R N 1.078 121.335 120.500 -0.405 0.000 2.094 38 R HA 0.278 4.618 4.340 -0.000 0.000 0.214 38 R C 0.358 176.287 176.300 -0.618 0.000 1.174 38 R CA 1.887 57.501 56.100 -0.811 0.000 0.919 38 R CB -0.302 29.106 30.300 -1.488 0.000 0.795 38 R HN 0.674 nan 8.270 nan 0.000 0.465 39 Q N -2.066 117.193 119.800 -0.901 0.000 2.974 39 Q HA -0.059 4.281 4.340 -0.000 0.000 0.163 39 Q C -1.198 174.736 176.000 -0.110 0.000 0.976 39 Q CA 0.502 56.199 55.803 -0.177 0.000 1.040 39 Q CB -0.427 28.273 28.738 -0.064 0.000 2.340 39 Q HN 0.744 nan 8.270 nan 0.000 0.583 40 R N -0.729 119.799 120.500 0.046 0.000 3.780 40 R HA 0.701 5.041 4.340 -0.000 0.000 0.170 40 R C 0.344 176.666 176.300 0.038 0.000 0.814 40 R CA -0.528 55.602 56.100 0.049 0.000 0.602 40 R CB -0.420 29.956 30.300 0.126 0.000 1.379 40 R HN 0.633 nan 8.270 nan 0.000 0.356 41 G N -0.790 108.036 108.800 0.043 0.000 2.590 41 G HA2 0.352 4.312 3.960 -0.000 0.000 0.276 41 G HA3 0.352 4.312 3.960 -0.000 0.000 0.276 41 G C -0.097 174.814 174.900 0.018 0.000 1.337 41 G CA 0.988 46.102 45.100 0.022 0.000 1.030 41 G HN 0.564 nan 8.290 nan 0.000 0.534 42 T N -1.834 112.717 114.554 -0.005 0.000 3.868 42 T HA 0.077 4.427 4.350 -0.000 0.000 0.334 42 T C 0.358 175.023 174.700 -0.059 0.000 0.878 42 T CA 0.428 62.513 62.100 -0.024 0.000 1.165 42 T CB -0.577 68.263 68.868 -0.045 0.000 1.025 42 T HN 0.768 nan 8.240 nan 0.000 0.578 43 K N 0.473 120.817 120.400 -0.093 0.000 1.662 43 K HA -0.140 4.180 4.320 -0.000 0.000 0.637 43 K C -0.559 175.927 176.600 -0.189 0.000 1.779 43 K CA 0.639 56.870 56.287 -0.093 0.000 1.097 43 K CB -1.022 31.477 32.500 -0.001 0.000 1.876 43 K HN 0.281 nan 8.250 nan 0.000 0.629 44 F N 3.543 123.370 119.950 -0.205 0.000 2.526 44 F HA 0.019 4.546 4.527 0.000 0.000 0.327 44 F C 0.181 175.922 175.800 -0.098 0.000 1.271 44 F CA 0.634 58.526 58.000 -0.180 0.000 0.992 44 F CB -1.775 37.252 39.000 0.044 0.000 1.284 44 F HN 0.427 nan 8.300 nan 0.000 0.635 45 H N 2.724 121.942 119.070 0.246 0.000 2.836 45 H HA 0.084 4.639 4.556 -0.000 0.000 0.259 45 H C 0.637 176.180 175.328 0.360 0.000 0.763 45 H CA 0.703 56.895 56.048 0.239 0.000 1.396 45 H CB -0.564 29.226 29.762 0.047 0.000 1.187 45 H HN 0.639 nan 8.280 nan 0.000 0.553 46 A N 2.204 125.208 122.820 0.307 0.000 1.782 46 A HA 0.496 4.816 4.320 -0.000 0.000 0.177 46 A C 1.220 178.908 177.584 0.174 0.000 2.025 46 A CA 0.661 52.844 52.037 0.245 0.000 1.604 46 A CB -0.368 18.753 19.000 0.200 0.000 1.619 46 A HN 2.022 nan 8.150 nan 0.000 0.290 47 G N -0.123 108.760 108.800 0.138 0.000 3.177 47 G HA2 0.384 4.344 3.960 -0.000 0.000 0.682 47 G HA3 0.384 4.344 3.960 -0.000 0.000 0.682 47 G C 0.298 175.247 174.900 0.082 0.000 1.002 47 G CA 0.500 45.660 45.100 0.102 0.000 0.910 47 G HN 1.977 nan 8.290 nan 0.000 0.538 48 A N 2.092 124.948 122.820 0.060 0.000 3.944 48 A HA 0.943 5.263 4.320 -0.000 0.000 0.151 48 A C 1.155 178.759 177.584 0.033 0.000 1.301 48 A CA 0.610 52.674 52.037 0.046 0.000 1.020 48 A CB 0.830 19.852 19.000 0.037 0.000 1.627 48 A HN 1.729 nan 8.150 nan 0.000 0.661 49 N N -2.169 116.544 118.700 0.022 0.000 3.422 49 N HA -0.097 4.643 4.740 -0.000 0.000 0.172 49 N C -0.201 175.314 175.510 0.008 0.000 0.994 49 N CA 0.743 53.800 53.050 0.012 0.000 2.012 49 N CB -1.119 37.376 38.487 0.013 0.000 1.094 49 N HN 1.242 nan 8.380 nan 0.000 0.661 50 V N -0.098 119.821 119.914 0.009 0.000 3.440 50 V HA -0.236 3.884 4.120 -0.000 0.000 0.377 50 V C 1.752 177.849 176.094 0.005 0.000 2.191 50 V CA 2.994 65.297 62.300 0.005 0.000 2.193 50 V CB -0.723 31.101 31.823 0.001 0.000 1.831 50 V HN 1.063 nan 8.190 nan 0.000 0.510 51 G N -0.902 107.900 108.800 0.003 0.000 4.236 51 G HA2 -0.433 3.527 3.960 -0.000 0.000 0.222 51 G HA3 -0.433 3.527 3.960 -0.000 0.000 0.222 51 G C 1.061 175.963 174.900 0.003 0.000 1.354 51 G CA 1.248 46.349 45.100 0.002 0.000 0.966 51 G HN 1.872 nan 8.290 nan 0.000 0.624 52 C N 0.648 119.951 119.300 0.005 0.000 2.854 52 C HA 0.655 5.115 4.460 -0.000 0.000 0.524 52 C C 1.779 176.775 174.990 0.010 0.000 1.332 52 C CA 0.944 59.966 59.018 0.006 0.000 2.553 52 C CB -0.156 27.587 27.740 0.005 0.000 3.360 52 C HN 2.406 nan 8.230 nan 0.000 0.541 53 G N 0.883 109.691 108.800 0.013 0.000 2.953 53 G HA2 0.038 3.998 3.960 -0.000 0.000 0.421 53 G HA3 0.038 3.998 3.960 -0.000 0.000 0.421 53 G C -0.512 174.404 174.900 0.026 0.000 1.531 53 G CA 0.273 45.385 45.100 0.020 0.000 0.971 53 G HN 0.826 nan 8.290 nan 0.000 0.558 54 R N -0.675 119.848 120.500 0.039 0.000 2.658 54 R HA -0.063 4.277 4.340 -0.000 0.000 0.314 54 R C 0.168 176.507 176.300 0.065 0.000 0.984 54 R CA 1.026 57.157 56.100 0.051 0.000 0.654 54 R CB -1.620 28.702 30.300 0.036 0.000 1.784 54 R HN 1.216 nan 8.270 nan 0.000 0.441 55 D N 0.253 120.707 120.400 0.089 0.000 2.289 55 D HA 0.248 4.888 4.640 -0.000 0.000 0.266 55 D C -0.001 176.418 176.300 0.198 0.000 1.243 55 D CA 0.237 54.309 54.000 0.119 0.000 1.019 55 D CB 0.517 41.384 40.800 0.112 0.000 1.126 55 D HN 0.487 nan 8.370 nan 0.000 0.541 56 H N -2.679 116.434 119.070 0.073 0.000 2.928 56 H HA 0.415 4.971 4.556 -0.000 0.000 0.371 56 H C -0.682 174.714 175.328 0.114 0.000 1.186 56 H CA -0.225 55.875 56.048 0.086 0.000 1.134 56 H CB 1.902 31.695 29.762 0.052 0.000 1.824 56 H HN 0.377 nan 8.280 nan 0.000 0.554 57 T N 2.530 116.998 114.554 -0.143 0.000 3.521 57 T HA -0.081 4.269 4.350 -0.000 0.000 0.284 57 T C 1.261 175.938 174.700 -0.038 0.000 0.876 57 T CA 0.630 62.685 62.100 -0.074 0.000 0.803 57 T CB -0.361 68.596 68.868 0.149 0.000 1.232 57 T HN 0.417 nan 8.240 nan 0.000 0.814 58 L N 1.392 122.583 121.223 -0.053 0.000 2.690 58 L HA -0.211 4.129 4.340 -0.000 0.000 0.215 58 L C 0.007 177.249 176.870 0.620 0.000 1.357 58 L CA 2.321 57.322 54.840 0.268 0.000 0.785 58 L CB -1.037 41.158 42.059 0.225 0.000 1.103 58 L HN 0.499 nan 8.230 nan 0.000 0.411 59 F N 0.155 120.169 119.950 0.106 0.000 2.445 59 F HA 0.557 5.084 4.527 -0.000 0.000 0.359 59 F C 0.744 176.515 175.800 -0.048 0.000 1.101 59 F CA -0.264 57.796 58.000 0.100 0.000 1.177 59 F CB 0.080 39.089 39.000 0.014 0.000 1.110 59 F HN 0.303 nan 8.300 nan 0.000 0.522 60 A N 4.086 126.935 122.820 0.048 0.000 2.610 60 A HA 0.441 4.761 4.320 -0.000 0.000 0.291 60 A C 0.434 177.892 177.584 -0.210 0.000 1.086 60 A CA -0.858 50.903 52.037 -0.460 0.000 0.677 60 A CB 1.391 19.494 19.000 -1.495 0.000 1.278 60 A HN 0.585 nan 8.150 nan 0.000 0.414 61 K N -0.236 120.034 120.400 -0.217 0.000 1.993 61 K HA 0.135 4.455 4.320 -0.000 0.000 0.222 61 K C 1.182 177.778 176.600 -0.007 0.000 1.021 61 K CA 1.892 58.122 56.287 -0.094 0.000 1.023 61 K CB -0.135 32.310 32.500 -0.092 0.000 0.799 61 K HN 1.049 nan 8.250 nan 0.000 0.444 62 A N -0.332 122.488 122.820 0.001 0.000 2.664 62 A HA 0.189 4.509 4.320 -0.000 0.000 0.222 62 A C -0.930 176.691 177.584 0.063 0.000 1.320 62 A CA 0.069 52.146 52.037 0.067 0.000 1.029 62 A CB 0.917 19.934 19.000 0.028 0.000 1.318 62 A HN 0.571 nan 8.150 nan 0.000 0.589 63 D N -2.459 117.945 120.400 0.006 0.000 2.145 63 D HA 0.324 4.964 4.640 -0.000 0.000 0.157 63 D C 0.636 176.914 176.300 -0.036 0.000 1.106 63 D CA 0.609 54.586 54.000 -0.038 0.000 0.890 63 D CB 0.151 40.938 40.800 -0.022 0.000 3.058 63 D HN 0.058 nan 8.370 nan 0.000 0.495 64 G N 2.455 111.199 108.800 -0.093 0.000 2.570 64 G HA2 0.182 4.142 3.960 -0.000 0.000 0.209 64 G HA3 0.182 4.142 3.960 -0.000 0.000 0.209 64 G C 0.316 175.191 174.900 -0.040 0.000 1.168 64 G CA 0.629 45.781 45.100 0.085 0.000 0.831 64 G HN 0.709 nan 8.290 nan 0.000 0.564 65 K N -1.056 119.240 120.400 -0.174 0.000 6.984 65 K HA -0.123 4.197 4.320 -0.000 0.000 0.664 65 K C -0.803 175.781 176.600 -0.026 0.000 2.558 65 K CA 0.409 56.640 56.287 -0.093 0.000 1.934 65 K CB -0.697 31.772 32.500 -0.052 0.000 2.338 65 K HN 0.777 nan 8.250 nan 0.000 0.216 66 V N 2.482 122.394 119.914 -0.004 0.000 6.543 66 V HA 0.285 4.405 4.120 -0.000 0.000 0.081 66 V C -1.211 174.920 176.094 0.062 0.000 0.913 66 V CA 0.943 63.264 62.300 0.035 0.000 1.006 66 V CB -0.062 31.799 31.823 0.063 0.000 1.948 66 V HN 1.145 nan 8.190 nan 0.000 0.546 67 K N 0.221 120.672 120.400 0.085 0.000 5.910 67 K HA -0.212 4.108 4.320 -0.000 0.000 0.580 67 K C -0.583 176.148 176.600 0.217 0.000 2.530 67 K CA 1.890 58.249 56.287 0.120 0.000 1.946 67 K CB -0.757 31.797 32.500 0.089 0.000 1.720 67 K HN 0.779 nan 8.250 nan 0.000 0.309 68 F N 1.919 121.878 119.950 0.015 0.000 2.915 68 F HA 0.119 4.646 4.527 -0.000 0.000 0.347 68 F C 1.255 177.062 175.800 0.012 0.000 1.104 68 F CA 0.939 58.946 58.000 0.012 0.000 1.126 68 F CB 0.582 39.588 39.000 0.010 0.000 1.145 68 F HN 0.787 nan 8.300 nan 0.000 0.541 69 E N -1.884 118.272 120.200 -0.073 0.000 1.661 69 E HA -0.131 4.219 4.350 -0.000 0.000 0.199 69 E C 0.600 177.155 176.600 -0.075 0.000 0.682 69 E CA 1.122 57.439 56.400 -0.139 0.000 1.423 69 E CB -1.687 27.829 29.700 -0.307 0.000 4.530 69 E HN 0.090 nan 8.360 nan 0.000 0.611 70 V N 1.753 121.635 119.914 -0.054 0.000 2.233 70 V HA -0.069 4.051 4.120 -0.000 0.000 0.247 70 V C 1.628 177.722 176.094 0.001 0.000 1.050 70 V CA 2.250 64.537 62.300 -0.023 0.000 1.010 70 V CB -0.585 31.238 31.823 -0.001 0.000 0.637 70 V HN 0.154 nan 8.190 nan 0.000 0.444 71 K N 1.007 121.420 120.400 0.022 0.000 2.350 71 K HA 0.371 4.691 4.320 -0.000 0.000 0.279 71 K C 0.511 177.130 176.600 0.033 0.000 1.027 71 K CA 0.428 56.736 56.287 0.035 0.000 0.969 71 K CB 0.663 33.194 32.500 0.052 0.000 0.954 71 K HN 0.382 nan 8.250 nan 0.000 0.474 72 G N 5.367 114.187 108.800 0.035 0.000 2.138 72 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.244 72 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.244 72 G C -2.119 172.803 174.900 0.035 0.000 1.166 72 G CA -0.815 44.304 45.100 0.032 0.000 0.902 72 G HN 0.456 nan 8.290 nan 0.000 0.460 73 P HA -0.015 nan 4.420 nan 0.000 0.273 73 P C 0.788 178.109 177.300 0.035 0.000 1.252 73 P CA -0.204 62.910 63.100 0.023 0.000 0.809 73 P CB 0.426 32.131 31.700 0.007 0.000 1.017 74 K N -0.276 120.145 120.400 0.035 0.000 2.402 74 K HA -0.242 4.078 4.320 -0.000 0.000 0.294 74 K C -0.217 176.409 176.600 0.044 0.000 1.526 74 K CA 1.145 57.454 56.287 0.036 0.000 0.866 74 K CB -1.275 31.244 32.500 0.033 0.000 0.934 74 K HN 0.911 nan 8.250 nan 0.000 0.920 75 N N -0.984 117.746 118.700 0.050 0.000 5.771 75 N HA 0.118 4.858 4.740 -0.000 0.000 0.175 75 N C -1.693 173.868 175.510 0.085 0.000 1.046 75 N CA -0.171 52.925 53.050 0.077 0.000 0.863 75 N CB 0.673 39.212 38.487 0.086 0.000 1.603 75 N HN 0.674 nan 8.380 nan 0.000 0.613 76 R N 1.178 121.748 120.500 0.117 0.000 1.018 76 R HA -0.113 4.227 4.340 -0.000 0.000 0.429 76 R C -1.346 174.991 176.300 0.062 0.000 1.320 76 R CA 0.466 56.631 56.100 0.109 0.000 0.762 76 R CB -0.404 29.980 30.300 0.140 0.000 2.713 76 R HN 0.826 nan 8.270 nan 0.000 0.517 77 K N 3.142 123.561 120.400 0.032 0.000 2.722 77 K HA 0.302 4.622 4.320 -0.000 0.000 0.239 77 K C -0.608 176.089 176.600 0.161 0.000 1.658 77 K CA 0.125 56.464 56.287 0.085 0.000 0.908 77 K CB 0.617 33.164 32.500 0.078 0.000 2.016 77 K HN 0.196 nan 8.250 nan 0.000 0.370 78 F N 2.208 122.105 119.950 -0.089 0.000 2.627 78 F HA 0.479 5.006 4.527 -0.000 0.000 0.344 78 F C -1.573 174.135 175.800 -0.152 0.000 1.505 78 F CA -0.493 57.451 58.000 -0.094 0.000 1.111 78 F CB 0.847 39.814 39.000 -0.055 0.000 1.585 78 F HN 0.035 nan 8.300 nan 0.000 0.582 79 I N 0.762 121.134 120.570 -0.331 0.000 2.588 79 I HA 0.181 4.351 4.170 -0.000 0.000 0.278 79 I C 0.378 175.927 176.117 -0.947 0.000 1.144 79 I CA -0.033 60.980 61.300 -0.478 0.000 1.074 79 I CB 1.308 39.078 38.000 -0.384 0.000 1.235 79 I HN -0.016 nan 8.210 nan 0.000 0.472 80 S N 2.989 118.414 115.700 -0.459 0.000 2.297 80 S HA 0.210 4.680 4.470 -0.000 0.000 0.200 80 S C 1.157 175.747 174.600 -0.016 0.000 1.011 80 S CA 1.270 59.416 58.200 -0.090 0.000 0.938 80 S CB 0.330 63.511 63.200 -0.031 0.000 0.924 80 S HN 0.770 nan 8.310 nan 0.000 0.504 81 I N -0.714 119.781 120.570 -0.124 0.000 4.147 81 I HA 0.355 4.525 4.170 -0.000 0.000 0.278 81 I C 0.905 176.986 176.117 -0.060 0.000 1.133 81 I CA 0.576 61.778 61.300 -0.163 0.000 1.317 81 I CB -0.107 37.504 38.000 -0.648 0.000 1.688 81 I HN 0.162 nan 8.210 nan 0.000 0.432 82 E N 1.128 121.274 120.200 -0.089 0.000 2.399 82 E HA 0.661 5.011 4.350 -0.000 0.000 0.205 82 E C 0.231 176.802 176.600 -0.047 0.000 0.906 82 E CA 0.476 56.854 56.400 -0.037 0.000 0.998 82 E CB 1.170 30.850 29.700 -0.033 0.000 1.002 82 E HN 0.425 nan 8.360 nan 0.000 0.501 83 A N 1.309 124.065 122.820 -0.107 0.000 2.491 83 A HA 0.559 4.879 4.320 -0.000 0.000 0.293 83 A C -0.960 176.461 177.584 -0.271 0.000 1.047 83 A CA -0.552 51.383 52.037 -0.169 0.000 0.735 83 A CB 1.752 20.692 19.000 -0.099 0.000 1.281 83 A HN -0.015 nan 8.150 nan 0.000 0.398 84 E N 0.000 119.888 120.200 -0.520 0.000 2.725 84 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 84 E CA 0.000 56.089 56.400 -0.518 0.000 0.976 84 E CB 0.000 29.543 29.700 -0.261 0.000 0.812 84 E HN 0.000 nan 8.360 nan 0.000 0.440