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 3h0g_1_J DATA FIRST_RESID 1 DATA SEQUENCE MIIPIRCFSC GKVIGDKWDT YLTLLQEDNT EGEALDKLGL QRYCCRRMIL DATA SEQUENCE THVDLIEKLL CYNP 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.340 176.300 0.067 0.000 1.140 1 M CA 0.000 55.342 55.300 0.070 0.000 0.988 1 M CB 0.000 32.624 32.600 0.041 0.000 1.302 2 I N -0.120 120.508 120.570 0.098 0.000 7.608 2 I HA -0.237 3.933 4.170 -0.000 0.000 0.126 2 I C -0.659 175.288 176.117 -0.283 0.000 1.581 2 I CA 0.038 61.333 61.300 -0.008 0.000 2.350 2 I CB -0.104 37.884 38.000 -0.020 0.000 3.199 2 I HN 0.778 nan 8.210 nan 0.000 0.254 3 I N 5.103 125.294 120.570 -0.631 0.000 3.017 3 I HA -0.064 4.106 4.170 -0.000 0.000 0.310 3 I C -1.151 174.659 176.117 -0.511 0.000 1.220 3 I CA -0.563 60.186 61.300 -0.918 0.000 1.450 3 I CB -0.429 37.174 38.000 -0.662 0.000 1.317 3 I HN 0.581 nan 8.210 nan 0.000 0.570 4 P HA -0.099 nan 4.420 nan 0.000 0.216 4 P C 0.546 177.719 177.300 -0.212 0.000 1.150 4 P CA 0.860 63.771 63.100 -0.315 0.000 0.837 4 P CB 0.138 31.541 31.700 -0.495 0.000 0.786 5 I N -1.428 119.005 120.570 -0.228 0.000 8.603 5 I HA -0.290 3.880 4.170 -0.000 0.000 0.126 5 I C -0.691 175.356 176.117 -0.117 0.000 1.853 5 I CA 0.200 61.416 61.300 -0.139 0.000 2.050 5 I CB -0.184 37.766 38.000 -0.083 0.000 3.850 5 I HN 0.248 nan 8.210 nan 0.000 0.173 6 R N 3.974 124.411 120.500 -0.105 0.000 1.449 6 R HA -0.137 4.203 4.340 -0.000 0.000 0.409 6 R C 0.083 176.306 176.300 -0.128 0.000 1.293 6 R CA 0.787 56.839 56.100 -0.079 0.000 1.031 6 R CB -1.126 29.157 30.300 -0.028 0.000 3.144 6 R HN 1.009 nan 8.270 nan 0.000 0.495 7 C N 2.564 121.786 119.300 -0.130 0.000 2.700 7 C HA 0.269 4.729 4.460 -0.000 0.000 0.397 7 C C 1.965 176.931 174.990 -0.040 0.000 1.301 7 C CA -0.784 58.119 59.018 -0.191 0.000 2.219 7 C CB -0.109 27.559 27.740 -0.120 0.000 2.699 7 C HN 0.633 nan 8.230 nan 0.000 0.669 8 F N 1.933 121.857 119.950 -0.043 0.000 2.216 8 F HA -0.047 4.480 4.527 -0.000 0.000 0.300 8 F C 2.687 178.466 175.800 -0.035 0.000 1.085 8 F CA 1.873 59.850 58.000 -0.038 0.000 1.326 8 F CB -1.035 37.944 39.000 -0.035 0.000 1.027 8 F HN 0.825 nan 8.300 nan 0.000 0.497 9 S N -1.830 113.960 115.700 0.149 0.000 2.444 9 S HA 0.029 4.499 4.470 -0.000 0.000 0.223 9 S C 1.372 175.989 174.600 0.028 0.000 1.054 9 S CA 0.300 58.538 58.200 0.062 0.000 0.947 9 S CB -0.746 62.470 63.200 0.026 0.000 0.850 9 S HN 0.185 nan 8.310 nan 0.000 0.527 10 C N 1.084 120.395 119.300 0.018 0.000 2.062 10 C HA 0.828 5.287 4.460 -0.000 0.000 0.333 10 C C 2.298 177.292 174.990 0.007 0.000 2.881 10 C CA -0.004 59.017 59.018 0.005 0.000 1.825 10 C CB -0.203 27.535 27.740 -0.002 0.000 2.184 10 C HN 0.595 nan 8.230 nan 0.000 0.359 11 G N -1.205 107.594 108.800 -0.001 0.000 2.833 11 G HA2 0.111 4.071 3.960 -0.000 0.000 0.214 11 G HA3 0.111 4.071 3.960 -0.000 0.000 0.214 11 G C 0.210 175.102 174.900 -0.014 0.000 1.075 11 G CA -0.145 44.953 45.100 -0.003 0.000 0.799 11 G HN 0.651 nan 8.290 nan 0.000 0.541 12 K N 1.970 122.360 120.400 -0.016 0.000 2.397 12 K HA 0.018 4.337 4.320 -0.000 0.000 0.263 12 K C 0.573 177.153 176.600 -0.034 0.000 1.143 12 K CA -0.084 56.191 56.287 -0.020 0.000 1.207 12 K CB 0.271 32.759 32.500 -0.020 0.000 0.804 12 K HN 0.172 nan 8.250 nan 0.000 0.494 13 V N 3.613 123.512 119.914 -0.025 0.000 2.599 13 V HA -0.000 4.120 4.120 -0.000 0.000 0.300 13 V C 1.104 177.174 176.094 -0.040 0.000 1.034 13 V CA 0.130 62.411 62.300 -0.031 0.000 1.115 13 V CB 0.052 31.866 31.823 -0.015 0.000 0.934 13 V HN 0.743 nan 8.190 nan 0.000 0.485 14 I N 0.626 121.155 120.570 -0.068 0.000 4.050 14 I HA 0.494 4.664 4.170 -0.000 0.000 0.327 14 I C 1.572 177.655 176.117 -0.056 0.000 1.473 14 I CA 0.369 61.625 61.300 -0.073 0.000 1.124 14 I CB 0.346 38.259 38.000 -0.144 0.000 1.129 14 I HN 0.589 nan 8.210 nan 0.000 0.428 15 G N 2.185 110.959 108.800 -0.042 0.000 2.421 15 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.217 15 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.217 15 G C 1.227 176.155 174.900 0.048 0.000 1.143 15 G CA 1.166 46.255 45.100 -0.019 0.000 0.784 15 G HN 0.599 nan 8.290 nan 0.000 0.541 16 D N 1.020 121.446 120.400 0.044 0.000 2.194 16 D HA -0.059 4.581 4.640 -0.000 0.000 0.204 16 D C 1.476 177.835 176.300 0.099 0.000 0.964 16 D CA 0.633 54.671 54.000 0.064 0.000 0.846 16 D CB -0.371 40.453 40.800 0.039 0.000 0.962 16 D HN 0.257 nan 8.370 nan 0.000 0.490 17 K N -0.372 120.091 120.400 0.104 0.000 2.862 17 K HA 0.095 4.415 4.320 -0.000 0.000 0.229 17 K C 0.275 177.025 176.600 0.251 0.000 1.107 17 K CA -0.425 55.939 56.287 0.128 0.000 1.222 17 K CB 0.172 32.715 32.500 0.070 0.000 1.067 17 K HN 0.387 nan 8.250 nan 0.000 0.464 18 W N 1.153 122.489 121.300 0.060 0.000 4.545 18 W HA -0.082 4.578 4.660 -0.000 0.000 0.198 18 W C 0.567 177.164 176.519 0.130 0.000 1.012 18 W CA 0.323 57.743 57.345 0.125 0.000 1.903 18 W CB 0.240 29.745 29.460 0.074 0.000 0.746 18 W HN 0.171 nan 8.180 nan 0.000 0.948 19 D N 1.274 121.740 120.400 0.110 0.000 2.280 19 D HA -0.270 4.370 4.640 -0.000 0.000 0.206 19 D C 1.736 177.983 176.300 -0.087 0.000 0.988 19 D CA 2.589 56.569 54.000 -0.034 0.000 0.886 19 D CB -1.277 39.557 40.800 0.056 0.000 0.914 19 D HN 0.267 nan 8.370 nan 0.000 0.473 20 T N -3.407 111.135 114.554 -0.020 0.000 3.039 20 T HA -0.049 4.301 4.350 -0.000 0.000 0.250 20 T C 1.908 176.590 174.700 -0.030 0.000 1.052 20 T CA 0.201 62.288 62.100 -0.021 0.000 1.125 20 T CB -0.711 68.174 68.868 0.029 0.000 0.908 20 T HN 0.130 nan 8.240 nan 0.000 0.473 21 Y N 2.088 122.313 120.300 -0.126 0.000 2.070 21 Y HA 0.041 4.591 4.550 -0.000 0.000 0.279 21 Y C 2.156 177.900 175.900 -0.260 0.000 1.134 21 Y CA 1.506 59.529 58.100 -0.129 0.000 1.113 21 Y CB -0.948 37.504 38.460 -0.012 0.000 0.981 21 Y HN 0.215 nan 8.280 nan 0.000 0.487 22 L N 0.785 121.620 121.223 -0.647 0.000 2.197 22 L HA -0.178 4.162 4.340 -0.000 0.000 0.215 22 L C 1.979 178.565 176.870 -0.475 0.000 1.095 22 L CA 2.490 56.889 54.840 -0.735 0.000 0.764 22 L CB -1.404 40.143 42.059 -0.853 0.000 0.897 22 L HN 0.583 nan 8.230 nan 0.000 0.436 23 T N -3.322 111.023 114.554 -0.348 0.000 3.535 23 T HA 0.217 4.567 4.350 -0.000 0.000 0.238 23 T C 0.901 175.476 174.700 -0.208 0.000 0.909 23 T CA 0.357 62.319 62.100 -0.229 0.000 0.928 23 T CB -0.531 68.245 68.868 -0.154 0.000 1.134 23 T HN 0.397 nan 8.240 nan 0.000 0.627 24 L N -1.377 119.676 121.223 -0.285 0.000 2.186 24 L HA 0.344 4.684 4.340 -0.000 0.000 0.182 24 L C 1.685 178.413 176.870 -0.238 0.000 1.190 24 L CA -0.297 54.407 54.840 -0.226 0.000 1.051 24 L CB -0.355 41.582 42.059 -0.202 0.000 2.162 24 L HN 0.150 nan 8.230 nan 0.000 0.494 25 L N 0.701 121.708 121.223 -0.360 0.000 2.450 25 L HA -0.083 4.256 4.340 -0.000 0.000 0.224 25 L C 1.343 178.106 176.870 -0.178 0.000 1.149 25 L CA 1.781 56.468 54.840 -0.255 0.000 0.816 25 L CB -0.285 41.598 42.059 -0.294 0.000 0.932 25 L HN 0.329 nan 8.230 nan 0.000 0.449 26 Q N -1.602 118.083 119.800 -0.192 0.000 2.086 26 Q HA 0.231 4.571 4.340 -0.000 0.000 0.220 26 Q C -0.125 175.805 176.000 -0.118 0.000 0.792 26 Q CA 0.008 55.731 55.803 -0.133 0.000 1.062 26 Q CB 1.054 29.714 28.738 -0.130 0.000 1.198 26 Q HN 0.242 nan 8.270 nan 0.000 0.466 27 E N 0.519 120.643 120.200 -0.126 0.000 3.152 27 E HA 0.056 4.406 4.350 -0.000 0.000 0.320 27 E C -1.150 175.395 176.600 -0.092 0.000 1.108 27 E CA 0.234 56.573 56.400 -0.102 0.000 1.032 27 E CB 0.330 29.965 29.700 -0.109 0.000 1.351 27 E HN 0.164 nan 8.360 nan 0.000 0.391 28 D N -0.016 120.337 120.400 -0.078 0.000 4.009 28 D HA -0.040 4.600 4.640 -0.000 0.000 0.329 28 D C -0.477 175.792 176.300 -0.052 0.000 0.558 28 D CA 0.441 54.403 54.000 -0.062 0.000 0.776 28 D CB -0.365 40.395 40.800 -0.066 0.000 1.651 28 D HN 0.247 nan 8.370 nan 0.000 0.171 29 N N 0.588 119.255 118.700 -0.054 0.000 2.693 29 N HA -0.172 4.568 4.740 -0.000 0.000 0.249 29 N C -0.413 175.075 175.510 -0.036 0.000 1.119 29 N CA 1.761 54.786 53.050 -0.042 0.000 0.717 29 N CB -2.291 36.177 38.487 -0.032 0.000 1.071 29 N HN 0.637 nan 8.380 nan 0.000 0.555 30 T N -3.465 111.063 114.554 -0.044 0.000 2.934 30 T HA 0.541 4.891 4.350 -0.000 0.000 0.283 30 T C 0.469 175.152 174.700 -0.028 0.000 1.005 30 T CA -0.842 61.239 62.100 -0.031 0.000 1.041 30 T CB 2.377 71.228 68.868 -0.028 0.000 1.042 30 T HN 0.093 nan 8.240 nan 0.000 0.505 31 E N 0.009 120.205 120.200 -0.007 0.000 2.405 31 E HA 0.385 4.735 4.350 -0.000 0.000 0.253 31 E C 1.734 178.350 176.600 0.027 0.000 1.257 31 E CA -0.277 56.127 56.400 0.006 0.000 0.960 31 E CB 0.191 29.899 29.700 0.013 0.000 1.077 31 E HN 0.864 nan 8.360 nan 0.000 0.512 32 G N 0.626 109.455 108.800 0.048 0.000 2.532 32 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.222 32 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.222 32 G C 1.226 176.188 174.900 0.103 0.000 1.102 32 G CA 0.593 45.755 45.100 0.103 0.000 0.742 32 G HN 0.479 nan 8.290 nan 0.000 0.577 33 E N 1.018 121.254 120.200 0.060 0.000 2.338 33 E HA -0.030 4.320 4.350 -0.000 0.000 0.197 33 E C 2.681 179.317 176.600 0.060 0.000 1.007 33 E CA 0.869 57.298 56.400 0.049 0.000 0.849 33 E CB -0.265 29.451 29.700 0.027 0.000 0.774 33 E HN 0.362 nan 8.360 nan 0.000 0.506 34 A N 1.107 123.968 122.820 0.067 0.000 1.972 34 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 34 A C 2.188 179.837 177.584 0.107 0.000 1.169 34 A CA 1.514 53.589 52.037 0.063 0.000 0.635 34 A CB -0.679 18.336 19.000 0.025 0.000 0.810 34 A HN 0.345 nan 8.150 nan 0.000 0.446 35 L N -0.836 120.500 121.223 0.190 0.000 2.137 35 L HA -0.201 4.139 4.340 -0.000 0.000 0.213 35 L C 1.273 178.198 176.870 0.092 0.000 1.085 35 L CA 2.253 57.207 54.840 0.190 0.000 0.760 35 L CB -1.659 40.496 42.059 0.160 0.000 0.893 35 L HN 0.155 nan 8.230 nan 0.000 0.434 36 D N 0.840 121.281 120.400 0.068 0.000 2.280 36 D HA -0.176 4.463 4.640 -0.000 0.000 0.206 36 D C 1.625 177.948 176.300 0.040 0.000 0.988 36 D CA 1.364 55.389 54.000 0.042 0.000 0.886 36 D CB -0.297 40.523 40.800 0.032 0.000 0.914 36 D HN 0.535 nan 8.370 nan 0.000 0.473 37 K N -0.184 120.246 120.400 0.049 0.000 2.504 37 K HA 0.117 4.437 4.320 -0.000 0.000 0.199 37 K C 0.226 176.853 176.600 0.045 0.000 1.028 37 K CA 0.057 56.368 56.287 0.040 0.000 1.164 37 K CB 0.438 32.959 32.500 0.035 0.000 0.877 37 K HN 0.100 nan 8.250 nan 0.000 0.508 38 L N -0.721 120.531 121.223 0.050 0.000 3.184 38 L HA 0.240 4.580 4.340 -0.000 0.000 0.283 38 L C 0.622 177.510 176.870 0.031 0.000 1.218 38 L CA -0.010 54.858 54.840 0.047 0.000 1.028 38 L CB 1.156 43.256 42.059 0.068 0.000 1.400 38 L HN 0.227 nan 8.230 nan 0.000 0.591 39 G N 1.061 109.877 108.800 0.026 0.000 2.291 39 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.271 39 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.271 39 G C -0.043 174.867 174.900 0.017 0.000 1.099 39 G CA -0.079 45.033 45.100 0.020 0.000 0.919 39 G HN 0.206 nan 8.290 nan 0.000 0.496 40 L N 0.186 121.420 121.223 0.019 0.000 2.599 40 L HA 0.305 4.644 4.340 -0.000 0.000 0.241 40 L C 1.473 178.357 176.870 0.023 0.000 1.207 40 L CA -0.547 54.302 54.840 0.016 0.000 0.987 40 L CB 0.483 42.546 42.059 0.006 0.000 1.318 40 L HN 0.411 nan 8.230 nan 0.000 0.458 41 Q N -0.174 119.643 119.800 0.029 0.000 2.250 41 Q HA 0.124 4.464 4.340 -0.000 0.000 0.200 41 Q C 0.717 176.752 176.000 0.058 0.000 0.941 41 Q CA 0.408 56.231 55.803 0.035 0.000 0.872 41 Q CB 0.266 29.023 28.738 0.032 0.000 0.965 41 Q HN 0.491 nan 8.270 nan 0.000 0.480 42 R N 0.129 120.673 120.500 0.073 0.000 2.637 42 R HA 0.058 4.398 4.340 -0.000 0.000 0.269 42 R C 0.506 176.918 176.300 0.188 0.000 1.089 42 R CA -0.374 55.807 56.100 0.135 0.000 1.177 42 R CB 0.248 30.603 30.300 0.092 0.000 1.091 42 R HN 0.113 nan 8.270 nan 0.000 0.540 43 Y N 0.222 120.523 120.300 0.001 0.000 1.875 43 Y HA -0.463 4.087 4.550 -0.000 0.000 0.228 43 Y C 2.211 178.108 175.900 -0.005 0.000 1.151 43 Y CA 2.084 60.185 58.100 0.002 0.000 1.033 43 Y CB -0.531 37.933 38.460 0.007 0.000 0.862 43 Y HN 0.806 nan 8.280 nan 0.000 0.518 44 C N -4.376 115.034 119.300 0.182 0.000 4.667 44 C HA 0.057 4.516 4.460 -0.000 0.000 0.377 44 C C 2.074 177.119 174.990 0.090 0.000 0.932 44 C CA 0.299 59.447 59.018 0.217 0.000 2.213 44 C CB -0.496 27.325 27.740 0.135 0.000 2.395 44 C HN 0.637 nan 8.230 nan 0.000 0.364 45 C N 1.973 121.294 119.300 0.036 0.000 3.364 45 C HA 0.409 4.869 4.460 -0.000 0.000 0.340 45 C C 2.431 177.386 174.990 -0.058 0.000 1.336 45 C CA 0.734 59.731 59.018 -0.035 0.000 1.778 45 C CB -1.293 26.416 27.740 -0.051 0.000 2.398 45 C HN 0.833 nan 8.230 nan 0.000 0.667 46 R N 2.634 123.124 120.500 -0.017 0.000 2.280 46 R HA -0.037 4.303 4.340 -0.000 0.000 0.207 46 R C 1.699 177.970 176.300 -0.048 0.000 1.043 46 R CA 1.301 57.376 56.100 -0.042 0.000 1.006 46 R CB -0.397 29.895 30.300 -0.014 0.000 0.885 46 R HN 0.542 nan 8.270 nan 0.000 0.467 47 R N -0.586 119.904 120.500 -0.016 0.000 2.363 47 R HA 0.206 4.546 4.340 -0.000 0.000 0.236 47 R C 0.891 177.161 176.300 -0.049 0.000 0.966 47 R CA 0.408 56.503 56.100 -0.009 0.000 1.100 47 R CB -0.111 30.212 30.300 0.038 0.000 1.125 47 R HN 0.189 nan 8.270 nan 0.000 0.514 48 M N 0.359 119.889 119.600 -0.116 0.000 2.398 48 M HA 0.175 4.655 4.480 -0.000 0.000 0.261 48 M C 1.427 177.600 176.300 -0.212 0.000 1.125 48 M CA 0.721 55.895 55.300 -0.210 0.000 1.183 48 M CB -0.484 31.927 32.600 -0.315 0.000 1.322 48 M HN 0.299 nan 8.290 nan 0.000 0.467 49 I N -1.246 119.197 120.570 -0.212 0.000 2.546 49 I HA -0.103 4.067 4.170 -0.000 0.000 0.255 49 I C 2.159 178.239 176.117 -0.061 0.000 1.163 49 I CA 1.250 62.431 61.300 -0.198 0.000 1.457 49 I CB -1.870 35.953 38.000 -0.294 0.000 1.092 49 I HN 0.159 nan 8.210 nan 0.000 0.434 50 L N -0.103 121.080 121.223 -0.067 0.000 2.131 50 L HA -0.016 4.324 4.340 -0.000 0.000 0.206 50 L C 1.928 178.851 176.870 0.089 0.000 1.087 50 L CA 1.388 56.255 54.840 0.046 0.000 0.767 50 L CB -0.035 42.038 42.059 0.024 0.000 0.917 50 L HN 0.385 nan 8.230 nan 0.000 0.441 51 T N -1.012 113.574 114.554 0.054 0.000 3.251 51 T HA 0.028 4.378 4.350 -0.000 0.000 0.259 51 T C 0.123 174.876 174.700 0.088 0.000 0.998 51 T CA -0.439 61.700 62.100 0.065 0.000 0.905 51 T CB -0.661 68.238 68.868 0.051 0.000 1.067 51 T HN 0.334 nan 8.240 nan 0.000 0.569 52 H N 0.076 119.119 119.070 -0.045 0.000 2.502 52 H HA 0.591 5.147 4.556 -0.000 0.000 0.338 52 H C -1.274 174.019 175.328 -0.059 0.000 1.155 52 H CA -0.731 55.245 56.048 -0.120 0.000 1.237 52 H CB 1.582 31.154 29.762 -0.317 0.000 1.534 52 H HN 0.015 nan 8.280 nan 0.000 0.523 53 V N 3.947 123.527 119.914 -0.556 0.000 2.409 53 V HA -0.029 4.091 4.120 -0.000 0.000 0.291 53 V C -0.077 175.595 176.094 -0.704 0.000 1.020 53 V CA -0.768 61.247 62.300 -0.475 0.000 0.848 53 V CB 1.320 33.055 31.823 -0.146 0.000 0.990 53 V HN 0.788 nan 8.190 nan 0.000 0.430 54 D N 4.544 124.681 120.400 -0.438 0.000 2.597 54 D HA 0.035 4.675 4.640 -0.000 0.000 0.228 54 D C 0.737 177.013 176.300 -0.041 0.000 1.120 54 D CA 0.332 54.233 54.000 -0.166 0.000 1.083 54 D CB 0.017 40.869 40.800 0.086 0.000 1.116 54 D HN 0.501 nan 8.370 nan 0.000 0.487 55 L N 2.576 123.781 121.223 -0.031 0.000 2.672 55 L HA 0.070 4.410 4.340 -0.000 0.000 0.236 55 L C 0.547 177.448 176.870 0.051 0.000 1.186 55 L CA 0.014 54.864 54.840 0.017 0.000 0.977 55 L CB 0.001 42.071 42.059 0.017 0.000 1.203 55 L HN 0.400 nan 8.230 nan 0.000 0.448 56 I N -2.650 117.959 120.570 0.066 0.000 3.812 56 I HA -0.031 4.139 4.170 -0.000 0.000 0.292 56 I C 2.179 178.346 176.117 0.083 0.000 1.206 56 I CA 0.359 61.705 61.300 0.077 0.000 1.370 56 I CB -0.448 37.600 38.000 0.079 0.000 1.328 56 I HN 0.037 nan 8.210 nan 0.000 0.453 57 E N 2.193 122.442 120.200 0.083 0.000 2.097 57 E HA -0.231 4.119 4.350 -0.000 0.000 0.196 57 E C 1.306 177.943 176.600 0.062 0.000 1.000 57 E CA 1.307 57.748 56.400 0.070 0.000 0.804 57 E CB 0.172 29.912 29.700 0.067 0.000 0.740 57 E HN 0.301 nan 8.360 nan 0.000 0.454 58 K N 0.023 120.465 120.400 0.070 0.000 2.444 58 K HA 0.051 4.371 4.320 -0.000 0.000 0.193 58 K C 1.712 178.406 176.600 0.157 0.000 1.024 58 K CA 0.113 56.448 56.287 0.080 0.000 1.077 58 K CB 0.473 33.014 32.500 0.068 0.000 0.833 58 K HN 0.294 nan 8.250 nan 0.000 0.517 59 L N -0.126 121.192 121.223 0.160 0.000 2.445 59 L HA 0.149 4.489 4.340 -0.000 0.000 0.207 59 L C 1.840 178.866 176.870 0.261 0.000 1.053 59 L CA 0.249 55.229 54.840 0.233 0.000 0.841 59 L CB 0.095 42.225 42.059 0.117 0.000 1.074 59 L HN -0.006 nan 8.230 nan 0.000 0.479 60 L N 0.508 121.819 121.223 0.147 0.000 2.263 60 L HA -0.225 4.115 4.340 -0.000 0.000 0.216 60 L C 1.483 178.411 176.870 0.097 0.000 1.111 60 L CA 0.788 55.695 54.840 0.113 0.000 0.773 60 L CB -0.681 41.422 42.059 0.073 0.000 0.906 60 L HN 0.570 nan 8.230 nan 0.000 0.439 61 C N -2.238 117.092 119.300 0.050 0.000 2.874 61 C HA 0.251 4.711 4.460 -0.000 0.000 0.523 61 C C 0.717 175.556 174.990 -0.251 0.000 1.234 61 C CA -0.803 58.167 59.018 -0.080 0.000 1.485 61 C CB -2.253 25.405 27.740 -0.136 0.000 1.916 61 C HN 0.313 nan 8.230 nan 0.000 0.630 62 Y N -0.284 120.023 120.300 0.011 0.000 2.641 62 Y HA 0.282 4.832 4.550 -0.000 0.000 0.248 62 Y C 0.758 176.663 175.900 0.009 0.000 1.170 62 Y CA -0.749 57.357 58.100 0.010 0.000 1.201 62 Y CB -0.316 38.150 38.460 0.010 0.000 1.232 62 Y HN 0.378 nan 8.280 nan 0.000 0.537 63 N N 3.050 121.807 118.700 0.096 0.000 1.691 63 N HA -0.142 4.598 4.740 -0.000 0.000 0.344 63 N C -2.062 173.486 175.510 0.064 0.000 1.264 63 N CA 0.320 53.408 53.050 0.065 0.000 0.780 63 N CB 0.021 38.527 38.487 0.031 0.000 1.003 63 N HN 0.255 nan 8.380 nan 0.000 0.515 64 P HA 0.000 nan 4.420 nan 0.000 0.216 64 P CA 0.000 63.127 63.100 0.044 0.000 0.800 64 P CB 0.000 31.722 31.700 0.036 0.000 0.726