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 2nz1_1_E DATA FIRST_RESID 8 DATA SEQUENCE PVTccYNFTN RKISVQRLAS YRRITSSKcP KEAVIFKTIV AKEIcADPKQ DATA SEQUENCE KWVQDSIDHL DKQT 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 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.311 177.300 0.019 0.000 1.155 8 P CA 0.000 63.108 63.100 0.014 0.000 0.800 8 P CB 0.000 31.706 31.700 0.010 0.000 0.726 9 V N 2.330 122.255 119.914 0.018 0.000 2.889 9 V HA 0.166 4.287 4.120 0.000 0.000 0.293 9 V C 0.563 176.678 176.094 0.035 0.000 1.273 9 V CA 1.401 63.714 62.300 0.020 0.000 1.365 9 V CB -0.885 30.948 31.823 0.017 0.000 0.837 9 V HN 0.672 nan 8.190 nan 0.000 0.492 10 T N 3.257 117.831 114.554 0.034 0.000 2.895 10 T HA 0.736 5.086 4.350 0.000 0.000 0.283 10 T C -0.462 174.262 174.700 0.040 0.000 1.014 10 T CA -0.777 61.355 62.100 0.055 0.000 1.037 10 T CB 1.661 70.559 68.868 0.050 0.000 1.006 10 T HN 0.679 nan 8.240 nan 0.000 0.468 11 c N 0.677 119.319 118.600 0.071 0.000 3.213 11 c HA 0.761 5.331 4.570 0.000 0.000 0.319 11 c C -0.070 173.962 174.090 -0.098 0.000 1.386 11 c CA -0.784 55.506 56.329 -0.065 0.000 1.494 11 c CB 1.576 43.955 42.510 -0.217 0.000 1.905 11 c HN 1.090 nan 8.230 nan 0.000 0.456 12 c N 0.808 119.229 118.600 -0.298 0.000 2.303 12 c HA 0.517 5.087 4.570 0.000 0.000 0.326 12 c C 0.089 173.835 174.090 -0.573 0.000 1.285 12 c CA -0.167 55.992 56.329 -0.284 0.000 1.675 12 c CB -0.753 41.614 42.510 -0.238 0.000 2.289 12 c HN 0.967 nan 8.230 nan 0.000 0.512 13 Y N 0.927 121.091 120.300 -0.227 0.000 2.426 13 Y HA 0.302 4.852 4.550 0.000 0.000 0.249 13 Y C 0.867 176.595 175.900 -0.287 0.000 1.103 13 Y CA -0.021 57.949 58.100 -0.217 0.000 1.256 13 Y CB 0.260 38.649 38.460 -0.117 0.000 1.208 13 Y HN 0.605 nan 8.280 nan 0.000 0.519 14 N N -0.422 118.132 118.700 -0.242 0.000 2.367 14 N HA 0.263 5.003 4.740 0.000 0.000 0.278 14 N C -1.757 173.572 175.510 -0.301 0.000 1.117 14 N CA -0.420 52.489 53.050 -0.235 0.000 0.867 14 N CB 1.858 40.326 38.487 -0.032 0.000 1.649 14 N HN -0.182 nan 8.380 nan 0.000 0.479 15 F N 0.220 120.220 119.950 0.084 0.000 2.432 15 F HA 0.400 4.927 4.527 0.000 0.000 0.329 15 F C 1.429 177.309 175.800 0.133 0.000 1.076 15 F CA -0.473 57.590 58.000 0.105 0.000 1.018 15 F CB 1.421 40.476 39.000 0.091 0.000 1.201 15 F HN 0.154 nan 8.300 nan 0.000 0.489 16 T N 1.229 116.023 114.554 0.401 0.000 2.845 16 T HA 0.214 4.564 4.350 0.000 0.000 0.288 16 T C 0.671 175.562 174.700 0.318 0.000 0.980 16 T CA -0.477 61.799 62.100 0.294 0.000 1.071 16 T CB 0.270 69.302 68.868 0.274 0.000 0.941 16 T HN 0.536 nan 8.240 nan 0.000 0.487 17 N N 3.450 122.266 118.700 0.194 0.000 2.236 17 N HA 0.112 4.852 4.740 0.000 0.000 0.196 17 N C -0.060 175.461 175.510 0.017 0.000 1.114 17 N CA 0.092 53.238 53.050 0.159 0.000 0.859 17 N CB 0.517 39.072 38.487 0.113 0.000 0.982 17 N HN 0.488 nan 8.380 nan 0.000 0.493 18 R N 1.430 121.894 120.500 -0.060 0.000 2.229 18 R HA 0.208 4.548 4.340 0.000 0.000 0.332 18 R C 0.256 176.211 176.300 -0.574 0.000 0.989 18 R CA -0.504 55.451 56.100 -0.240 0.000 0.842 18 R CB 1.819 32.032 30.300 -0.145 0.000 1.119 18 R HN -0.017 nan 8.270 nan 0.000 0.456 19 K N 3.737 123.557 120.400 -0.966 0.000 2.436 19 K HA 0.076 4.396 4.320 0.000 0.000 0.275 19 K C -0.495 175.537 176.600 -0.946 0.000 0.999 19 K CA 0.096 55.358 56.287 -1.709 0.000 0.980 19 K CB 0.528 32.297 32.500 -1.218 0.000 0.919 19 K HN 0.494 nan 8.250 nan 0.000 0.484 20 I N 2.705 122.726 120.570 -0.914 0.000 2.359 20 I HA 0.039 4.209 4.170 0.000 0.000 0.294 20 I C 0.398 176.355 176.117 -0.268 0.000 0.987 20 I CA -0.613 60.461 61.300 -0.376 0.000 1.225 20 I CB 1.738 39.617 38.000 -0.201 0.000 1.366 20 I HN 0.583 nan 8.210 nan 0.000 0.466 21 S N 4.336 119.921 115.700 -0.192 0.000 2.544 21 S HA 0.013 4.483 4.470 0.000 0.000 0.290 21 S C 1.507 176.032 174.600 -0.124 0.000 1.276 21 S CA -0.488 57.626 58.200 -0.145 0.000 1.075 21 S CB 0.735 63.870 63.200 -0.108 0.000 0.849 21 S HN 0.526 nan 8.310 nan 0.000 0.494 22 V N 4.404 124.234 119.914 -0.139 0.000 2.370 22 V HA -0.274 3.846 4.120 0.000 0.000 0.252 22 V C 2.003 178.052 176.094 -0.076 0.000 1.068 22 V CA 2.154 64.363 62.300 -0.152 0.000 1.061 22 V CB -1.356 30.263 31.823 -0.340 0.000 0.656 22 V HN 0.961 nan 8.190 nan 0.000 0.455 23 Q N -0.130 119.632 119.800 -0.064 0.000 2.297 23 Q HA -0.091 4.249 4.340 0.000 0.000 0.208 23 Q C 2.138 178.141 176.000 0.004 0.000 0.981 23 Q CA 1.205 57.002 55.803 -0.010 0.000 0.876 23 Q CB -0.261 28.468 28.738 -0.015 0.000 0.921 23 Q HN 0.562 nan 8.270 nan 0.000 0.446 24 R N 0.052 120.543 120.500 -0.015 0.000 2.317 24 R HA 0.188 4.528 4.340 0.000 0.000 0.208 24 R C 0.151 176.465 176.300 0.024 0.000 0.914 24 R CA 0.223 56.323 56.100 -0.000 0.000 1.060 24 R CB 0.174 30.462 30.300 -0.021 0.000 1.015 24 R HN 0.228 nan 8.270 nan 0.000 0.498 25 L N 0.034 121.275 121.223 0.030 0.000 2.289 25 L HA 0.348 4.688 4.340 0.000 0.000 0.285 25 L C 1.101 178.046 176.870 0.126 0.000 1.049 25 L CA -0.437 54.451 54.840 0.080 0.000 0.804 25 L CB 1.776 43.858 42.059 0.038 0.000 1.195 25 L HN -0.062 nan 8.230 nan 0.000 0.428 26 A N 2.314 125.220 122.820 0.144 0.000 1.942 26 A HA 0.299 4.619 4.320 0.000 0.000 0.209 26 A C 0.832 178.509 177.584 0.156 0.000 1.214 26 A CA 0.938 53.051 52.037 0.127 0.000 0.686 26 A CB 0.216 19.274 19.000 0.096 0.000 0.871 26 A HN 0.735 nan 8.150 nan 0.000 0.460 27 S N -2.722 113.102 115.700 0.206 0.000 2.703 27 S HA 0.638 5.108 4.470 0.000 0.000 0.273 27 S C -0.965 173.836 174.600 0.334 0.000 1.178 27 S CA -0.109 58.217 58.200 0.210 0.000 0.838 27 S CB 0.724 63.961 63.200 0.062 0.000 1.178 27 S HN 1.484 nan 8.310 nan 0.000 0.494 28 Y N -0.923 119.439 120.300 0.103 0.000 2.592 28 Y HA 0.843 5.393 4.550 0.000 0.000 0.334 28 Y C -1.067 174.803 175.900 -0.051 0.000 1.136 28 Y CA -1.078 57.021 58.100 -0.001 0.000 1.042 28 Y CB 0.927 39.327 38.460 -0.100 0.000 1.325 28 Y HN 1.184 nan 8.280 nan 0.000 0.457 29 R N 1.873 122.302 120.500 -0.118 0.000 2.855 29 R HA 0.795 5.135 4.340 0.000 0.000 0.266 29 R C -1.516 174.779 176.300 -0.009 0.000 1.034 29 R CA -1.323 54.676 56.100 -0.169 0.000 0.944 29 R CB 2.275 32.504 30.300 -0.117 0.000 1.219 29 R HN 0.862 nan 8.270 nan 0.000 0.474 30 R N 0.620 121.112 120.500 -0.013 0.000 2.732 30 R HA 0.444 4.784 4.340 0.000 0.000 0.278 30 R C -0.171 176.119 176.300 -0.016 0.000 0.976 30 R CA -1.087 55.014 56.100 0.002 0.000 0.963 30 R CB 1.297 31.607 30.300 0.017 0.000 1.150 30 R HN 0.405 nan 8.270 nan 0.000 0.478 31 I N 2.426 122.987 120.570 -0.015 0.000 2.533 31 I HA -0.017 4.153 4.170 0.000 0.000 0.284 31 I C 1.518 177.623 176.117 -0.019 0.000 1.109 31 I CA 0.841 62.129 61.300 -0.019 0.000 1.412 31 I CB 1.055 39.042 38.000 -0.023 0.000 1.396 31 I HN 0.868 nan 8.210 nan 0.000 0.543 32 T N 0.754 115.296 114.554 -0.021 0.000 2.958 32 T HA 0.072 4.422 4.350 0.000 0.000 0.256 32 T C 0.870 175.559 174.700 -0.018 0.000 0.983 32 T CA -0.180 61.909 62.100 -0.019 0.000 0.924 32 T CB 0.183 69.040 68.868 -0.018 0.000 1.136 32 T HN 0.426 nan 8.240 nan 0.000 0.506 33 S N 2.011 117.699 115.700 -0.019 0.000 2.562 33 S HA 0.281 4.751 4.470 0.000 0.000 0.281 33 S C 1.612 176.200 174.600 -0.019 0.000 1.333 33 S CA 0.128 58.318 58.200 -0.017 0.000 1.052 33 S CB 0.767 63.959 63.200 -0.014 0.000 0.884 33 S HN 0.589 nan 8.310 nan 0.000 0.506 34 S N 4.025 119.717 115.700 -0.013 0.000 2.489 34 S HA 0.067 4.537 4.470 0.000 0.000 0.228 34 S C 1.336 175.929 174.600 -0.012 0.000 0.995 34 S CA 0.260 58.453 58.200 -0.012 0.000 0.934 34 S CB -0.222 62.973 63.200 -0.008 0.000 0.771 34 S HN 0.783 nan 8.310 nan 0.000 0.522 35 K N 0.201 120.596 120.400 -0.009 0.000 2.439 35 K HA 0.123 4.443 4.320 0.000 0.000 0.197 35 K C 0.042 176.635 176.600 -0.013 0.000 1.041 35 K CA 0.134 56.420 56.287 -0.001 0.000 0.970 35 K CB -0.290 32.216 32.500 0.009 0.000 0.773 35 K HN 0.404 nan 8.250 nan 0.000 0.479 36 c N 1.607 120.183 118.600 -0.040 0.000 2.405 36 c HA 0.187 4.757 4.570 0.000 0.000 0.365 36 c C -0.438 173.591 174.090 -0.101 0.000 1.233 36 c CA -1.407 54.865 56.329 -0.095 0.000 2.230 36 c CB 1.188 43.635 42.510 -0.105 0.000 2.443 36 c HN 0.354 nan 8.230 nan 0.000 0.556 37 P HA 0.053 nan 4.420 nan 0.000 0.224 37 P C -0.160 177.078 177.300 -0.104 0.000 1.159 37 P CA 0.905 63.932 63.100 -0.121 0.000 0.824 37 P CB 0.607 32.226 31.700 -0.136 0.000 0.833 38 K N 0.498 120.810 120.400 -0.148 0.000 2.318 38 K HA 0.320 4.640 4.320 0.000 0.000 0.249 38 K C -0.139 176.472 176.600 0.019 0.000 0.942 38 K CA -0.743 55.517 56.287 -0.044 0.000 0.808 38 K CB 2.244 34.697 32.500 -0.078 0.000 1.189 38 K HN -0.088 nan 8.250 nan 0.000 0.428 39 E N 1.490 121.746 120.200 0.094 0.000 2.360 39 E HA 0.365 4.715 4.350 0.000 0.000 0.269 39 E C -1.305 175.397 176.600 0.169 0.000 1.022 39 E CA -0.321 56.121 56.400 0.071 0.000 0.887 39 E CB 0.836 30.551 29.700 0.025 0.000 0.990 39 E HN 0.628 nan 8.360 nan 0.000 0.426 40 A N 3.388 126.268 122.820 0.101 0.000 2.612 40 A HA 0.489 4.809 4.320 0.000 0.000 0.293 40 A C -1.509 176.081 177.584 0.010 0.000 1.075 40 A CA -0.719 51.418 52.037 0.166 0.000 0.680 40 A CB 1.739 20.910 19.000 0.284 0.000 1.279 40 A HN 0.393 nan 8.150 nan 0.000 0.411 41 V N 1.675 121.548 119.914 -0.068 0.000 2.459 41 V HA 0.475 4.595 4.120 0.000 0.000 0.295 41 V C -0.460 175.488 176.094 -0.242 0.000 1.029 41 V CA -0.201 61.961 62.300 -0.229 0.000 0.874 41 V CB 1.372 32.892 31.823 -0.505 0.000 0.985 41 V HN 0.643 nan 8.190 nan 0.000 0.438 42 I N 5.153 125.616 120.570 -0.180 0.000 2.354 42 I HA 0.396 4.566 4.170 0.000 0.000 0.286 42 I C -0.765 175.311 176.117 -0.068 0.000 1.007 42 I CA -0.224 61.027 61.300 -0.082 0.000 1.167 42 I CB 1.026 39.028 38.000 0.005 0.000 1.320 42 I HN 0.393 nan 8.210 nan 0.000 0.458 43 F N 5.511 125.557 119.950 0.160 0.000 2.399 43 F HA 0.357 4.884 4.527 0.000 0.000 0.342 43 F C 0.622 176.505 175.800 0.138 0.000 1.106 43 F CA -0.405 57.700 58.000 0.175 0.000 1.196 43 F CB 0.818 39.928 39.000 0.184 0.000 1.163 43 F HN 0.319 nan 8.300 nan 0.000 0.547 44 K N 2.197 122.800 120.400 0.339 0.000 2.358 44 K HA 0.367 4.687 4.320 0.000 0.000 0.260 44 K C -0.265 176.449 176.600 0.189 0.000 0.956 44 K CA -0.556 55.854 56.287 0.205 0.000 0.834 44 K CB 1.052 33.635 32.500 0.138 0.000 1.102 44 K HN 0.819 nan 8.250 nan 0.000 0.431 45 T N 0.822 115.463 114.554 0.144 0.000 2.754 45 T HA 0.155 4.505 4.350 0.000 0.000 0.286 45 T C 1.749 176.498 174.700 0.081 0.000 0.997 45 T CA -0.629 61.533 62.100 0.104 0.000 0.982 45 T CB 0.380 69.295 68.868 0.079 0.000 1.027 45 T HN 0.656 nan 8.240 nan 0.000 0.529 46 I N -1.321 119.286 120.570 0.062 0.000 2.916 46 I HA 0.048 4.218 4.170 0.000 0.000 0.267 46 I C 1.038 177.180 176.117 0.043 0.000 1.263 46 I CA 0.614 61.944 61.300 0.051 0.000 1.471 46 I CB -0.455 37.570 38.000 0.040 0.000 1.089 46 I HN 0.328 nan 8.210 nan 0.000 0.468 47 V N 1.677 121.617 119.914 0.043 0.000 3.342 47 V HA 0.426 4.546 4.120 0.000 0.000 0.322 47 V C 1.511 177.630 176.094 0.041 0.000 1.370 47 V CA 0.380 62.702 62.300 0.037 0.000 1.170 47 V CB -0.753 31.089 31.823 0.031 0.000 1.101 47 V HN 0.651 nan 8.190 nan 0.000 0.442 48 A N -0.136 122.714 122.820 0.050 0.000 2.887 48 A HA -0.218 4.102 4.320 0.000 0.000 0.257 48 A C 0.538 178.157 177.584 0.058 0.000 1.372 48 A CA 1.149 53.217 52.037 0.052 0.000 0.879 48 A CB -1.861 17.162 19.000 0.039 0.000 1.082 48 A HN 0.515 nan 8.150 nan 0.000 0.703 49 K N 0.406 120.847 120.400 0.068 0.000 2.130 49 K HA 0.512 4.832 4.320 0.000 0.000 0.268 49 K C -0.101 176.561 176.600 0.103 0.000 0.983 49 K CA -0.442 55.889 56.287 0.074 0.000 0.893 49 K CB 1.281 33.821 32.500 0.066 0.000 1.066 49 K HN 0.568 nan 8.250 nan 0.000 0.450 50 E N 2.447 122.708 120.200 0.102 0.000 2.179 50 E HA 0.420 4.771 4.350 0.000 0.000 0.275 50 E C -0.535 176.153 176.600 0.146 0.000 0.945 50 E CA -0.537 55.941 56.400 0.128 0.000 0.792 50 E CB 1.524 31.282 29.700 0.097 0.000 1.125 50 E HN 0.360 nan 8.360 nan 0.000 0.397 51 I N 1.892 122.587 120.570 0.208 0.000 2.582 51 I HA 0.277 4.447 4.170 0.000 0.000 0.292 51 I C -0.509 175.764 176.117 0.260 0.000 1.066 51 I CA -1.001 60.439 61.300 0.233 0.000 1.053 51 I CB 1.835 40.005 38.000 0.284 0.000 1.241 51 I HN 0.481 nan 8.210 nan 0.000 0.421 52 c N 4.981 123.712 118.600 0.220 0.000 2.514 52 c HA 0.727 5.297 4.570 0.000 0.000 0.392 52 c C 0.743 175.070 174.090 0.394 0.000 1.294 52 c CA -0.129 56.336 56.329 0.227 0.000 1.957 52 c CB -0.295 42.281 42.510 0.109 0.000 2.541 52 c HN 0.828 nan 8.230 nan 0.000 0.569 53 A N 2.672 125.710 122.820 0.363 0.000 2.435 53 A HA 0.618 4.938 4.320 0.000 0.000 0.304 53 A C -0.882 176.651 177.584 -0.085 0.000 1.064 53 A CA -0.358 51.848 52.037 0.282 0.000 0.727 53 A CB 0.861 19.979 19.000 0.196 0.000 1.284 53 A HN 0.774 nan 8.150 nan 0.000 0.415 54 D N 1.844 121.978 120.400 -0.443 0.000 2.317 54 D HA 0.331 4.971 4.640 0.000 0.000 0.252 54 D C -1.707 174.259 176.300 -0.556 0.000 1.174 54 D CA -1.607 51.815 54.000 -0.964 0.000 0.866 54 D CB 1.483 41.802 40.800 -0.801 0.000 1.127 54 D HN 0.094 nan 8.370 nan 0.000 0.467 55 P HA -0.069 nan 4.420 nan 0.000 0.218 55 P C 0.694 177.831 177.300 -0.272 0.000 1.149 55 P CA 1.180 64.083 63.100 -0.328 0.000 0.817 55 P CB 0.276 31.831 31.700 -0.242 0.000 0.785 56 K N -0.740 119.504 120.400 -0.261 0.000 2.504 56 K HA -0.026 4.294 4.320 0.000 0.000 0.195 56 K C 0.696 177.203 176.600 -0.156 0.000 1.036 56 K CA 0.460 56.640 56.287 -0.177 0.000 0.984 56 K CB -0.152 32.261 32.500 -0.145 0.000 0.788 56 K HN 0.425 nan 8.250 nan 0.000 0.488 57 Q N 0.948 120.624 119.800 -0.207 0.000 2.259 57 Q HA 0.095 4.436 4.340 0.000 0.000 0.249 57 Q C 0.751 176.652 176.000 -0.166 0.000 0.914 57 Q CA -0.379 55.337 55.803 -0.146 0.000 0.904 57 Q CB 1.425 30.087 28.738 -0.126 0.000 1.213 57 Q HN -0.130 nan 8.270 nan 0.000 0.428 58 K N 2.918 123.294 120.400 -0.039 0.000 2.009 58 K HA -0.159 4.161 4.320 0.000 0.000 0.210 58 K C 1.844 178.443 176.600 -0.001 0.000 1.049 58 K CA 1.745 58.026 56.287 -0.011 0.000 0.929 58 K CB -0.219 32.309 32.500 0.048 0.000 0.714 58 K HN 0.876 nan 8.250 nan 0.000 0.440 59 W N 1.168 122.454 121.300 -0.024 0.000 2.374 59 W HA -0.125 4.535 4.660 0.000 0.000 0.288 59 W C 1.438 177.953 176.519 -0.007 0.000 1.218 59 W CA 0.628 57.955 57.345 -0.030 0.000 1.245 59 W CB -0.971 28.463 29.460 -0.042 0.000 1.126 59 W HN -0.193 nan 8.180 nan 0.000 0.545 60 V N 2.207 121.529 119.914 -0.987 0.000 2.358 60 V HA -0.302 3.818 4.120 0.000 0.000 0.246 60 V C 2.797 178.686 176.094 -0.341 0.000 1.047 60 V CA 2.397 64.180 62.300 -0.862 0.000 1.035 60 V CB -1.029 30.290 31.823 -0.840 0.000 0.658 60 V HN 0.190 nan 8.190 nan 0.000 0.452 61 Q N -0.336 119.302 119.800 -0.270 0.000 2.079 61 Q HA -0.203 4.137 4.340 0.000 0.000 0.200 61 Q C 2.083 178.022 176.000 -0.102 0.000 0.974 61 Q CA 1.607 57.305 55.803 -0.175 0.000 0.840 61 Q CB -0.269 28.389 28.738 -0.133 0.000 0.898 61 Q HN 0.595 nan 8.270 nan 0.000 0.430 62 D N 0.263 120.629 120.400 -0.057 0.000 2.149 62 D HA -0.098 4.542 4.640 0.000 0.000 0.198 62 D C 1.933 178.248 176.300 0.025 0.000 0.990 62 D CA 1.067 55.069 54.000 0.003 0.000 0.839 62 D CB -0.083 40.739 40.800 0.036 0.000 0.948 62 D HN 0.057 nan 8.370 nan 0.000 0.460 63 S N 0.189 115.893 115.700 0.007 0.000 2.402 63 S HA -0.025 4.445 4.470 0.000 0.000 0.229 63 S C 2.165 176.802 174.600 0.061 0.000 1.021 63 S CA 0.302 58.524 58.200 0.036 0.000 0.974 63 S CB 0.031 63.197 63.200 -0.058 0.000 0.800 63 S HN 0.285 nan 8.310 nan 0.000 0.484 64 I N 1.622 122.146 120.570 -0.078 0.000 2.315 64 I HA -0.167 4.003 4.170 0.000 0.000 0.248 64 I C 2.068 178.160 176.117 -0.043 0.000 1.117 64 I CA 1.009 62.145 61.300 -0.274 0.000 1.404 64 I CB -0.424 37.290 38.000 -0.477 0.000 1.071 64 I HN 0.209 nan 8.210 nan 0.000 0.419 65 D N 0.188 120.589 120.400 0.002 0.000 2.087 65 D HA -0.262 4.379 4.640 0.000 0.000 0.192 65 D C 1.977 178.332 176.300 0.092 0.000 0.993 65 D CA 1.809 55.836 54.000 0.046 0.000 0.828 65 D CB -0.463 40.362 40.800 0.042 0.000 0.968 65 D HN 0.387 nan 8.370 nan 0.000 0.448 66 H N 0.880 119.967 119.070 0.029 0.000 2.289 66 H HA -0.118 4.438 4.556 0.000 0.000 0.294 66 H C 2.309 177.681 175.328 0.074 0.000 1.095 66 H CA 1.554 57.629 56.048 0.044 0.000 1.256 66 H CB -0.477 29.309 29.762 0.039 0.000 1.359 66 H HN 0.049 nan 8.280 nan 0.000 0.487 67 L N -0.230 121.105 121.223 0.187 0.000 2.131 67 L HA -0.157 4.183 4.340 0.000 0.000 0.210 67 L C 1.873 178.830 176.870 0.145 0.000 1.092 67 L CA 1.239 56.196 54.840 0.194 0.000 0.759 67 L CB -0.244 42.046 42.059 0.385 0.000 0.903 67 L HN 0.377 nan 8.230 nan 0.000 0.435 68 D N 0.067 120.553 120.400 0.143 0.000 2.194 68 D HA -0.084 4.556 4.640 0.000 0.000 0.204 68 D C 1.555 177.874 176.300 0.032 0.000 0.964 68 D CA 0.993 55.056 54.000 0.105 0.000 0.846 68 D CB 0.070 40.939 40.800 0.114 0.000 0.962 68 D HN 0.231 nan 8.370 nan 0.000 0.490 69 K N 0.748 121.146 120.400 -0.004 0.000 2.551 69 K HA 0.040 4.360 4.320 0.000 0.000 0.204 69 K C 1.039 177.593 176.600 -0.078 0.000 1.033 69 K CA 0.079 56.345 56.287 -0.036 0.000 1.187 69 K CB 0.131 32.610 32.500 -0.034 0.000 0.900 69 K HN 0.285 nan 8.250 nan 0.000 0.499 70 Q N -1.062 118.692 119.800 -0.076 0.000 2.103 70 Q HA 0.055 4.395 4.340 0.000 0.000 0.219 70 Q C 0.180 176.159 176.000 -0.035 0.000 0.784 70 Q CA -0.363 55.389 55.803 -0.085 0.000 1.014 70 Q CB 0.473 29.120 28.738 -0.152 0.000 1.183 70 Q HN 0.044 nan 8.270 nan 0.000 0.469 71 T N 0.000 114.544 114.554 -0.016 0.000 3.816 71 T HA 0.000 4.350 4.350 0.000 0.000 0.228 71 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 71 T CB 0.000 68.870 68.868 0.003 0.000 0.612 71 T HN 0.000 nan 8.240 nan 0.000 0.658