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 2xtd_1_B DATA FIRST_RESID 2 DATA SEQUENCE SITSDEVNFL VYRYLQESGF SHSAFTFGIE SHISQSNING TLVPPAALIS DATA SEQUENCE ILQKGLQYVE AEIS 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.594 174.600 -0.010 0.000 1.055 2 S CA 0.000 58.190 58.200 -0.016 0.000 1.107 2 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 3 I N 2.488 123.052 120.570 -0.010 0.000 2.779 3 I HA 0.453 4.632 4.170 0.016 0.000 0.285 3 I C 0.600 176.721 176.117 0.007 0.000 1.134 3 I CA 0.449 61.750 61.300 0.001 0.000 1.398 3 I CB 1.423 39.425 38.000 0.003 0.000 1.404 3 I HN 0.884 nan 8.210 nan 0.000 0.587 4 T N 3.116 117.679 114.554 0.015 0.000 2.950 4 T HA 0.217 4.577 4.350 0.016 0.000 0.288 4 T C 1.031 175.752 174.700 0.036 0.000 1.035 4 T CA -0.367 61.744 62.100 0.019 0.000 1.028 4 T CB 1.799 70.674 68.868 0.011 0.000 1.109 4 T HN 0.738 nan 8.240 nan 0.000 0.514 5 S N 1.602 117.324 115.700 0.036 0.000 2.365 5 S HA -0.147 4.332 4.470 0.016 0.000 0.225 5 S C 1.579 176.224 174.600 0.075 0.000 1.039 5 S CA 1.643 59.875 58.200 0.054 0.000 1.033 5 S CB -0.350 62.876 63.200 0.043 0.000 0.887 5 S HN 0.725 nan 8.310 nan 0.000 0.447 6 D N 0.804 121.239 120.400 0.058 0.000 2.117 6 D HA -0.089 4.561 4.640 0.016 0.000 0.197 6 D C 1.983 178.354 176.300 0.119 0.000 0.987 6 D CA 0.983 55.027 54.000 0.073 0.000 0.829 6 D CB -0.318 40.502 40.800 0.033 0.000 0.961 6 D HN 0.520 nan 8.370 nan 0.000 0.460 7 E N 0.331 120.584 120.200 0.088 0.000 2.051 7 E HA -0.118 4.241 4.350 0.016 0.000 0.192 7 E C 2.364 179.060 176.600 0.160 0.000 0.991 7 E CA 0.655 57.118 56.400 0.106 0.000 0.799 7 E CB 0.056 29.789 29.700 0.055 0.000 0.748 7 E HN 0.033 nan 8.360 nan 0.000 0.449 8 V N 2.089 122.080 119.914 0.127 0.000 2.287 8 V HA -0.302 3.827 4.120 0.016 0.000 0.248 8 V C 1.916 178.134 176.094 0.207 0.000 1.053 8 V CA 1.848 64.227 62.300 0.132 0.000 1.027 8 V CB -0.618 31.261 31.823 0.093 0.000 0.646 8 V HN 0.287 nan 8.190 nan 0.000 0.447 9 N N -0.324 118.526 118.700 0.250 0.000 2.094 9 N HA -0.198 4.551 4.740 0.016 0.000 0.191 9 N C 1.701 177.474 175.510 0.438 0.000 1.023 9 N CA 1.716 54.994 53.050 0.380 0.000 0.857 9 N CB -0.539 38.086 38.487 0.229 0.000 1.013 9 N HN 0.508 nan 8.380 nan 0.000 0.426 10 F N 1.046 121.124 119.950 0.213 0.000 2.171 10 F HA -0.100 4.436 4.527 0.015 0.000 0.300 10 F C 1.909 177.872 175.800 0.271 0.000 1.090 10 F CA 0.626 58.770 58.000 0.241 0.000 1.293 10 F CB -0.110 38.976 39.000 0.142 0.000 1.013 10 F HN -0.076 nan 8.300 nan 0.000 0.486 11 L N -0.271 121.161 121.223 0.348 0.000 1.989 11 L HA -0.187 4.163 4.340 0.016 0.000 0.211 11 L C 2.745 179.717 176.870 0.171 0.000 1.071 11 L CA 1.862 56.837 54.840 0.226 0.000 0.749 11 L CB -1.582 40.572 42.059 0.158 0.000 0.890 11 L HN 0.211 nan 8.230 nan 0.000 0.431 12 V N -1.572 118.437 119.914 0.158 0.000 2.427 12 V HA -0.327 3.803 4.120 0.016 0.000 0.248 12 V C 2.376 178.560 176.094 0.149 0.000 1.051 12 V CA 1.589 63.939 62.300 0.083 0.000 1.048 12 V CB -0.607 31.155 31.823 -0.101 0.000 0.666 12 V HN 0.536 nan 8.190 nan 0.000 0.456 13 Y N 1.568 121.950 120.300 0.136 0.000 2.145 13 Y HA -0.144 4.414 4.550 0.013 0.000 0.286 13 Y C 2.726 178.608 175.900 -0.031 0.000 1.145 13 Y CA 2.297 60.473 58.100 0.126 0.000 1.148 13 Y CB -0.349 38.144 38.460 0.055 0.000 0.981 13 Y HN 0.157 nan 8.280 nan 0.000 0.507 14 R N -0.652 119.747 120.500 -0.168 0.000 2.073 14 R HA -0.230 4.120 4.340 0.016 0.000 0.234 14 R C 2.208 178.443 176.300 -0.107 0.000 1.134 14 R CA 1.812 57.779 56.100 -0.221 0.000 0.952 14 R CB -1.669 28.589 30.300 -0.069 0.000 0.850 14 R HN 0.560 nan 8.270 nan 0.000 0.433 15 Y N 1.723 121.968 120.300 -0.092 0.000 2.114 15 Y HA -0.219 4.340 4.550 0.015 0.000 0.282 15 Y C 2.204 178.076 175.900 -0.047 0.000 1.165 15 Y CA 1.594 59.664 58.100 -0.051 0.000 1.148 15 Y CB -0.484 37.971 38.460 -0.008 0.000 0.972 15 Y HN -0.056 nan 8.280 nan 0.000 0.504 16 L N -0.044 121.160 121.223 -0.031 0.000 2.042 16 L HA -0.290 4.060 4.340 0.016 0.000 0.210 16 L C 2.593 179.353 176.870 -0.184 0.000 1.076 16 L CA 1.794 56.621 54.840 -0.021 0.000 0.749 16 L CB -0.656 41.429 42.059 0.042 0.000 0.893 16 L HN 0.346 nan 8.230 nan 0.000 0.432 17 Q N -0.119 119.500 119.800 -0.303 0.000 1.993 17 Q HA -0.238 4.111 4.340 0.016 0.000 0.202 17 Q C 2.109 177.937 176.000 -0.286 0.000 0.984 17 Q CA 1.713 57.331 55.803 -0.309 0.000 0.837 17 Q CB -0.163 28.342 28.738 -0.387 0.000 0.902 17 Q HN 0.513 nan 8.270 nan 0.000 0.423 18 E N 0.205 120.235 120.200 -0.283 0.000 2.204 18 E HA -0.108 4.252 4.350 0.016 0.000 0.195 18 E C 1.633 178.014 176.600 -0.366 0.000 0.990 18 E CA 1.012 57.256 56.400 -0.260 0.000 0.821 18 E CB 0.116 29.704 29.700 -0.186 0.000 0.750 18 E HN 0.127 nan 8.360 nan 0.000 0.477 19 S N -0.755 114.611 115.700 -0.558 0.000 2.575 19 S HA 0.154 4.633 4.470 0.016 0.000 0.215 19 S C 1.181 175.243 174.600 -0.898 0.000 0.966 19 S CA 0.419 58.145 58.200 -0.791 0.000 0.911 19 S CB 0.886 63.395 63.200 -1.153 0.000 0.780 19 S HN 0.469 nan 8.310 nan 0.000 0.514 20 G N 1.572 110.013 108.800 -0.599 0.000 2.182 20 G HA2 -0.248 3.722 3.960 0.016 0.000 0.248 20 G HA3 -0.248 3.722 3.960 0.016 0.000 0.248 20 G C -0.167 174.482 174.900 -0.418 0.000 1.042 20 G CA -0.382 44.450 45.100 -0.447 0.000 0.775 20 G HN 0.438 nan 8.290 nan 0.000 0.501 21 F N 2.067 121.916 119.950 -0.169 0.000 2.606 21 F HA 0.375 4.911 4.527 0.014 0.000 0.347 21 F C 1.826 177.556 175.800 -0.117 0.000 1.207 21 F CA -0.335 57.594 58.000 -0.117 0.000 1.306 21 F CB 0.145 39.087 39.000 -0.097 0.000 1.657 21 F HN 0.105 nan 8.300 nan 0.000 0.606 22 S N -0.375 115.285 115.700 -0.067 0.000 2.359 22 S HA -0.249 4.231 4.470 0.016 0.000 0.223 22 S C 1.849 176.400 174.600 -0.083 0.000 1.039 22 S CA 1.668 59.761 58.200 -0.178 0.000 1.042 22 S CB -0.406 62.552 63.200 -0.404 0.000 0.915 22 S HN 0.573 nan 8.310 nan 0.000 0.439 23 H N 1.145 120.291 119.070 0.127 0.000 2.428 23 H HA 0.176 4.742 4.556 0.016 0.000 0.296 23 H C 2.440 177.891 175.328 0.205 0.000 1.062 23 H CA 1.249 57.385 56.048 0.146 0.000 1.350 23 H CB -0.504 29.308 29.762 0.083 0.000 1.403 23 H HN 0.337 nan 8.280 nan 0.000 0.533 24 S N 0.820 116.678 115.700 0.263 0.000 2.355 24 S HA -0.060 4.420 4.470 0.016 0.000 0.222 24 S C 2.518 177.271 174.600 0.255 0.000 1.031 24 S CA 0.801 59.121 58.200 0.200 0.000 0.993 24 S CB -0.234 63.013 63.200 0.078 0.000 0.859 24 S HN 0.527 nan 8.310 nan 0.000 0.453 25 A N 1.228 124.182 122.820 0.223 0.000 1.883 25 A HA -0.142 4.188 4.320 0.016 0.000 0.217 25 A C 1.916 179.714 177.584 0.358 0.000 1.186 25 A CA 1.710 53.879 52.037 0.219 0.000 0.624 25 A CB -0.948 18.062 19.000 0.016 0.000 0.822 25 A HN 0.500 nan 8.150 nan 0.000 0.444 26 F N 1.154 121.207 119.950 0.172 0.000 2.075 26 F HA -0.156 4.380 4.527 0.016 0.000 0.297 26 F C 2.542 178.433 175.800 0.152 0.000 1.113 26 F CA 2.440 60.534 58.000 0.156 0.000 1.218 26 F CB -0.720 38.352 39.000 0.119 0.000 0.984 26 F HN 0.204 nan 8.300 nan 0.000 0.472 27 T N 0.488 115.188 114.554 0.243 0.000 2.746 27 T HA -0.227 4.133 4.350 0.016 0.000 0.267 27 T C 1.692 176.422 174.700 0.049 0.000 1.039 27 T CA 1.676 63.838 62.100 0.102 0.000 1.142 27 T CB -0.756 68.240 68.868 0.213 0.000 0.866 27 T HN 0.347 nan 8.240 nan 0.000 0.444 28 F N 1.864 121.828 119.950 0.022 0.000 2.259 28 F HA 0.156 4.691 4.527 0.014 0.000 0.298 28 F C 2.300 178.067 175.800 -0.056 0.000 1.088 28 F CA 0.741 58.750 58.000 0.016 0.000 1.358 28 F CB -0.733 38.330 39.000 0.106 0.000 1.040 28 F HN 0.158 nan 8.300 nan 0.000 0.505 29 G N 1.058 109.826 108.800 -0.053 0.000 2.440 29 G HA2 -0.232 3.738 3.960 0.016 0.000 0.218 29 G HA3 -0.232 3.738 3.960 0.016 0.000 0.218 29 G C 1.596 176.235 174.900 -0.436 0.000 1.154 29 G CA 1.239 46.127 45.100 -0.354 0.000 0.767 29 G HN 0.323 nan 8.290 nan 0.000 0.552 30 I N 0.638 120.969 120.570 -0.398 0.000 2.206 30 I HA -0.006 4.173 4.170 0.016 0.000 0.239 30 I C 2.423 178.236 176.117 -0.507 0.000 1.078 30 I CA 0.926 61.986 61.300 -0.400 0.000 1.367 30 I CB -1.389 36.386 38.000 -0.376 0.000 1.078 30 I HN 0.275 nan 8.210 nan 0.000 0.413 31 E N 0.755 120.696 120.200 -0.431 0.000 2.160 31 E HA -0.187 4.173 4.350 0.016 0.000 0.195 31 E C 2.256 178.503 176.600 -0.589 0.000 0.991 31 E CA 1.319 57.462 56.400 -0.429 0.000 0.810 31 E CB 0.172 29.757 29.700 -0.192 0.000 0.742 31 E HN 0.256 nan 8.360 nan 0.000 0.466 32 S N -0.785 114.497 115.700 -0.696 0.000 2.436 32 S HA -0.080 4.399 4.470 0.016 0.000 0.228 32 S C -0.146 174.236 174.600 -0.363 0.000 1.014 32 S CA 0.371 58.197 58.200 -0.624 0.000 0.950 32 S CB -0.086 62.536 63.200 -0.964 0.000 0.784 32 S HN 0.401 nan 8.310 nan 0.000 0.504 33 H N -0.814 118.083 119.070 -0.287 0.000 2.756 33 H HA -0.133 4.432 4.556 0.015 0.000 0.315 33 H C 0.040 175.230 175.328 -0.230 0.000 1.210 33 H CA 0.556 56.476 56.048 -0.213 0.000 1.150 33 H CB -2.150 27.526 29.762 -0.143 0.000 1.463 33 H HN 0.371 nan 8.280 nan 0.000 0.427 34 I N 0.824 121.220 120.570 -0.291 0.000 2.872 34 I HA -0.004 4.176 4.170 0.016 0.000 0.278 34 I C 0.301 176.310 176.117 -0.181 0.000 1.005 34 I CA 0.794 61.910 61.300 -0.306 0.000 2.196 34 I CB -0.084 37.515 38.000 -0.667 0.000 1.438 34 I HN 0.382 nan 8.210 nan 0.000 0.935 35 S N 1.324 116.976 115.700 -0.080 0.000 3.191 35 S HA -0.006 4.474 4.470 0.016 0.000 0.218 35 S C -0.139 174.450 174.600 -0.019 0.000 0.430 35 S CA -0.546 57.638 58.200 -0.027 0.000 0.685 35 S CB 0.083 63.287 63.200 0.007 0.000 0.700 35 S HN 0.579 nan 8.310 nan 0.000 0.714 36 Q N 1.761 121.551 119.800 -0.017 0.000 1.374 36 Q HA 0.183 4.533 4.340 0.016 0.000 0.145 36 Q C -0.017 175.967 176.000 -0.027 0.000 0.627 36 Q CA 0.879 56.667 55.803 -0.025 0.000 0.641 36 Q CB 0.181 28.901 28.738 -0.030 0.000 1.126 36 Q HN 0.909 nan 8.270 nan 0.000 0.343 37 S N -0.400 115.290 115.700 -0.018 0.000 2.687 37 S HA 0.503 4.982 4.470 0.016 0.000 0.283 37 S C 0.315 174.888 174.600 -0.045 0.000 1.170 37 S CA -0.409 57.777 58.200 -0.023 0.000 1.008 37 S CB 1.230 64.428 63.200 -0.002 0.000 1.026 37 S HN 0.206 nan 8.310 nan 0.000 0.541 38 N N 0.604 119.267 118.700 -0.062 0.000 2.378 38 N HA 0.371 5.120 4.740 0.016 0.000 0.243 38 N C -1.011 174.423 175.510 -0.127 0.000 1.137 38 N CA -0.176 52.828 53.050 -0.077 0.000 0.862 38 N CB -0.548 37.905 38.487 -0.057 0.000 1.116 38 N HN 0.611 nan 8.380 nan 0.000 0.499 39 I N 0.185 120.626 120.570 -0.214 0.000 2.353 39 I HA 0.181 4.361 4.170 0.016 0.000 0.293 39 I C 0.305 176.183 176.117 -0.398 0.000 0.992 39 I CA -0.913 60.165 61.300 -0.370 0.000 1.268 39 I CB 0.996 38.614 38.000 -0.636 0.000 1.387 39 I HN 0.001 nan 8.210 nan 0.000 0.478 40 N N 4.441 122.976 118.700 -0.275 0.000 2.406 40 N HA 0.174 4.923 4.740 0.016 0.000 0.251 40 N C 1.120 176.526 175.510 -0.174 0.000 1.069 40 N CA 0.062 53.008 53.050 -0.173 0.000 0.947 40 N CB 1.547 39.981 38.487 -0.088 0.000 1.111 40 N HN 0.736 nan 8.380 nan 0.000 0.497 41 G N 2.228 110.989 108.800 -0.066 0.000 2.475 41 G HA2 -0.278 3.692 3.960 0.016 0.000 0.220 41 G HA3 -0.278 3.692 3.960 0.016 0.000 0.220 41 G C 1.147 176.119 174.900 0.120 0.000 1.125 41 G CA 1.318 46.510 45.100 0.154 0.000 0.755 41 G HN 0.622 nan 8.290 nan 0.000 0.565 42 T N 1.260 115.848 114.554 0.057 0.000 2.720 42 T HA -0.055 4.305 4.350 0.016 0.000 0.268 42 T C 2.226 176.950 174.700 0.040 0.000 1.037 42 T CA 0.834 62.963 62.100 0.047 0.000 1.144 42 T CB -0.174 68.710 68.868 0.026 0.000 0.864 42 T HN 0.196 nan 8.240 nan 0.000 0.444 43 L N 0.974 122.208 121.223 0.018 0.000 2.552 43 L HA 0.199 4.548 4.340 0.016 0.000 0.227 43 L C 0.790 177.682 176.870 0.036 0.000 1.146 43 L CA 0.034 54.883 54.840 0.015 0.000 0.858 43 L CB 0.090 42.144 42.059 -0.010 0.000 0.969 43 L HN 0.123 nan 8.230 nan 0.000 0.451 44 V N 2.436 122.392 119.914 0.071 0.000 2.328 44 V HA 0.420 4.549 4.120 0.016 0.000 0.278 44 V C -2.014 174.155 176.094 0.125 0.000 1.021 44 V CA -1.888 60.484 62.300 0.120 0.000 0.838 44 V CB 1.342 33.290 31.823 0.208 0.000 0.999 44 V HN -0.069 nan 8.190 nan 0.000 0.447 45 P HA 0.419 nan 4.420 nan 0.000 0.276 45 P C -2.781 174.564 177.300 0.075 0.000 1.261 45 P CA -1.646 61.497 63.100 0.071 0.000 0.800 45 P CB 0.111 31.843 31.700 0.053 0.000 1.066 46 P HA -0.028 nan 4.420 nan 0.000 0.269 46 P C 0.364 177.695 177.300 0.053 0.000 1.217 46 P CA 0.530 63.655 63.100 0.041 0.000 0.783 46 P CB -0.173 31.538 31.700 0.018 0.000 0.898 47 A N 0.532 123.389 122.820 0.062 0.000 2.799 47 A HA -0.268 4.062 4.320 0.016 0.000 0.274 47 A C 1.833 179.470 177.584 0.088 0.000 1.393 47 A CA 1.543 53.633 52.037 0.088 0.000 0.909 47 A CB -2.383 16.655 19.000 0.063 0.000 1.012 47 A HN 0.707 nan 8.150 nan 0.000 0.653 48 A N -1.178 121.697 122.820 0.090 0.000 1.908 48 A HA 0.043 4.373 4.320 0.016 0.000 0.218 48 A C 1.996 179.622 177.584 0.071 0.000 1.181 48 A CA 2.068 54.154 52.037 0.082 0.000 0.627 48 A CB -0.388 18.672 19.000 0.101 0.000 0.818 48 A HN 1.671 nan 8.150 nan 0.000 0.445 49 L N 0.069 121.341 121.223 0.082 0.000 1.994 49 L HA -0.157 4.193 4.340 0.016 0.000 0.208 49 L C 2.282 179.142 176.870 -0.017 0.000 1.071 49 L CA 2.065 56.919 54.840 0.024 0.000 0.745 49 L CB -0.452 41.600 42.059 -0.010 0.000 0.892 49 L HN 0.458 nan 8.230 nan 0.000 0.431 50 I N -1.084 119.495 120.570 0.015 0.000 2.163 50 I HA -0.324 3.856 4.170 0.016 0.000 0.243 50 I C 2.466 178.592 176.117 0.016 0.000 1.085 50 I CA 1.517 62.824 61.300 0.011 0.000 1.347 50 I CB -0.775 37.272 38.000 0.078 0.000 1.044 50 I HN 0.204 nan 8.210 nan 0.000 0.408 51 S N 0.928 116.648 115.700 0.032 0.000 2.359 51 S HA -0.158 4.322 4.470 0.016 0.000 0.224 51 S C 2.037 176.649 174.600 0.021 0.000 1.035 51 S CA 1.594 59.811 58.200 0.029 0.000 1.018 51 S CB -0.436 62.785 63.200 0.036 0.000 0.876 51 S HN 0.339 nan 8.310 nan 0.000 0.448 52 I N 1.125 121.705 120.570 0.017 0.000 2.315 52 I HA -0.149 4.030 4.170 0.016 0.000 0.248 52 I C 2.012 178.127 176.117 -0.003 0.000 1.117 52 I CA 0.888 62.194 61.300 0.009 0.000 1.404 52 I CB -0.349 37.656 38.000 0.009 0.000 1.071 52 I HN 0.210 nan 8.210 nan 0.000 0.419 53 L N -0.034 121.181 121.223 -0.013 0.000 2.083 53 L HA -0.239 4.111 4.340 0.016 0.000 0.209 53 L C 2.666 179.534 176.870 -0.003 0.000 1.083 53 L CA 1.174 56.002 54.840 -0.021 0.000 0.752 53 L CB -0.442 41.589 42.059 -0.046 0.000 0.899 53 L HN 0.245 nan 8.230 nan 0.000 0.433 54 Q N 0.288 120.092 119.800 0.007 0.000 2.030 54 Q HA -0.209 4.141 4.340 0.016 0.000 0.204 54 Q C 2.169 178.186 176.000 0.029 0.000 0.986 54 Q CA 1.647 57.460 55.803 0.018 0.000 0.843 54 Q CB 0.047 28.797 28.738 0.021 0.000 0.904 54 Q HN 0.158 nan 8.270 nan 0.000 0.420 55 K N -0.850 119.568 120.400 0.031 0.000 2.209 55 K HA -0.049 4.280 4.320 0.016 0.000 0.204 55 K C 1.939 178.580 176.600 0.069 0.000 1.048 55 K CA 1.175 57.491 56.287 0.048 0.000 0.940 55 K CB -0.551 31.974 32.500 0.041 0.000 0.729 55 K HN 0.401 nan 8.250 nan 0.000 0.451 56 G N 1.099 109.922 108.800 0.037 0.000 2.421 56 G HA2 -0.145 3.825 3.960 0.016 0.000 0.217 56 G HA3 -0.145 3.825 3.960 0.016 0.000 0.217 56 G C 1.578 176.524 174.900 0.078 0.000 1.143 56 G CA 0.122 45.241 45.100 0.031 0.000 0.784 56 G HN 0.137 nan 8.290 nan 0.000 0.541 57 L N -0.471 120.787 121.223 0.059 0.000 2.240 57 L HA 0.035 4.385 4.340 0.016 0.000 0.211 57 L C 2.865 179.777 176.870 0.070 0.000 1.106 57 L CA 0.643 55.518 54.840 0.057 0.000 0.793 57 L CB -0.325 41.753 42.059 0.032 0.000 0.927 57 L HN 0.269 nan 8.230 nan 0.000 0.446 58 Q N -0.598 119.247 119.800 0.076 0.000 2.119 58 Q HA -0.243 4.107 4.340 0.016 0.000 0.201 58 Q C 2.141 178.191 176.000 0.084 0.000 0.972 58 Q CA 1.649 57.491 55.803 0.065 0.000 0.847 58 Q CB -0.052 28.722 28.738 0.060 0.000 0.903 58 Q HN 0.469 nan 8.270 nan 0.000 0.433 59 Y N -0.455 119.846 120.300 0.001 0.000 2.200 59 Y HA -0.209 4.346 4.550 0.009 0.000 0.290 59 Y C 1.969 177.869 175.900 0.001 0.000 1.137 59 Y CA 1.247 59.347 58.100 0.001 0.000 1.163 59 Y CB 0.077 38.538 38.460 0.001 0.000 0.988 59 Y HN -0.103 nan 8.280 nan 0.000 0.518 60 V N 0.548 120.605 119.914 0.239 0.000 2.427 60 V HA -0.260 3.870 4.120 0.016 0.000 0.248 60 V C 2.574 178.696 176.094 0.047 0.000 1.051 60 V CA 2.337 64.722 62.300 0.142 0.000 1.048 60 V CB -1.334 30.554 31.823 0.109 0.000 0.666 60 V HN 0.622 nan 8.190 nan 0.000 0.456 61 E N -0.197 120.022 120.200 0.032 0.000 2.268 61 E HA -0.050 4.310 4.350 0.016 0.000 0.195 61 E C 2.055 178.638 176.600 -0.029 0.000 0.995 61 E CA 1.335 57.737 56.400 0.004 0.000 0.836 61 E CB -0.539 29.166 29.700 0.008 0.000 0.763 61 E HN 0.721 nan 8.360 nan 0.000 0.491 62 A N 0.211 122.991 122.820 -0.067 0.000 2.072 62 A HA 0.056 4.385 4.320 0.016 0.000 0.216 62 A C 2.039 179.541 177.584 -0.137 0.000 1.156 62 A CA 1.119 53.082 52.037 -0.123 0.000 0.701 62 A CB 0.082 18.961 19.000 -0.201 0.000 0.816 62 A HN 0.483 nan 8.150 nan 0.000 0.458 63 E N -0.596 119.532 120.200 -0.119 0.000 2.122 63 E HA -0.049 4.310 4.350 0.016 0.000 0.190 63 E C 2.093 178.672 176.600 -0.036 0.000 0.977 63 E CA 1.084 57.436 56.400 -0.080 0.000 0.820 63 E CB -0.234 29.451 29.700 -0.025 0.000 0.770 63 E HN 0.603 nan 8.360 nan 0.000 0.462 64 I N 1.121 121.678 120.570 -0.021 0.000 2.761 64 I HA 0.058 4.237 4.170 0.016 0.000 0.261 64 I C 1.781 177.887 176.117 -0.018 0.000 1.198 64 I CA 1.196 62.489 61.300 -0.012 0.000 1.482 64 I CB -1.472 36.526 38.000 -0.002 0.000 1.100 64 I HN 0.093 nan 8.210 nan 0.000 0.445 65 S N 0.000 115.683 115.700 -0.028 0.000 2.498 65 S HA 0.000 4.480 4.470 0.016 0.000 0.327 65 S CA 0.000 58.183 58.200 -0.028 0.000 1.107 65 S CB 0.000 63.180 63.200 -0.034 0.000 0.593 65 S HN 0.000 nan 8.310 nan 0.000 0.517