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 1chz_1_A DATA FIRST_RESID 1 DATA SEQUENCE VRDAYIAKPH NcVYEcARNE YcNNLcTKNG AKSGYcQWSG KYGNGcWcIE DATA SEQUENCE LPDNVPIRVP GKcH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.058 176.094 -0.061 0.000 1.182 1 V CA 0.000 62.268 62.300 -0.054 0.000 1.235 1 V CB 0.000 31.791 31.823 -0.053 0.000 1.184 2 R N -0.261 120.182 120.500 -0.094 0.000 2.716 2 R HA 0.807 5.154 4.340 0.012 0.000 0.271 2 R C -2.093 174.084 176.300 -0.205 0.000 1.028 2 R CA -0.780 55.253 56.100 -0.111 0.000 0.883 2 R CB 1.961 32.205 30.300 -0.094 0.000 1.250 2 R HN 0.601 nan 8.270 nan 0.000 0.465 3 D N 0.203 120.447 120.400 -0.260 0.000 2.233 3 D HA 0.754 5.401 4.640 0.012 0.000 0.240 3 D C -0.706 175.033 176.300 -0.935 0.000 1.074 3 D CA 0.057 53.728 54.000 -0.549 0.000 0.838 3 D CB 1.854 42.507 40.800 -0.245 0.000 1.124 3 D HN 0.818 nan 8.370 nan 0.000 0.475 4 A N 1.672 123.667 122.820 -1.375 0.000 2.483 4 A HA 0.429 4.756 4.320 0.012 0.000 0.294 4 A C -1.822 175.345 177.584 -0.696 0.000 1.077 4 A CA -0.834 50.551 52.037 -1.086 0.000 0.633 4 A CB 0.303 19.094 19.000 -0.349 0.000 1.318 4 A HN 0.374 nan 8.150 nan 0.000 0.455 5 Y N 0.768 120.975 120.300 -0.154 0.000 2.404 5 Y HA 0.437 4.993 4.550 0.010 0.000 0.344 5 Y C 0.873 176.745 175.900 -0.048 0.000 0.995 5 Y CA 0.298 58.411 58.100 0.022 0.000 1.201 5 Y CB 0.924 39.481 38.460 0.161 0.000 1.151 5 Y HN 0.621 nan 8.280 nan 0.000 0.517 6 I N 3.318 123.957 120.570 0.115 0.000 2.696 6 I HA 0.452 4.629 4.170 0.012 0.000 0.284 6 I C -0.219 176.013 176.117 0.192 0.000 1.129 6 I CA -0.258 61.103 61.300 0.101 0.000 1.410 6 I CB 0.637 38.667 38.000 0.049 0.000 1.399 6 I HN 0.692 nan 8.210 nan 0.000 0.579 7 A N 7.647 130.520 122.820 0.089 0.000 2.324 7 A HA 0.535 4.862 4.320 0.012 0.000 0.330 7 A C -0.695 176.797 177.584 -0.153 0.000 1.165 7 A CA -0.834 51.174 52.037 -0.049 0.000 0.813 7 A CB 0.953 19.893 19.000 -0.099 0.000 1.197 7 A HN 0.767 nan 8.150 nan 0.000 0.484 8 K N 1.565 121.654 120.400 -0.519 0.000 2.139 8 K HA 0.667 4.994 4.320 0.012 0.000 0.243 8 K C -2.945 173.455 176.600 -0.332 0.000 0.983 8 K CA -1.924 54.017 56.287 -0.575 0.000 0.890 8 K CB 0.758 32.630 32.500 -1.046 0.000 1.090 8 K HN 0.259 nan 8.250 nan 0.000 0.445 9 P HA -0.022 nan 4.420 nan 0.000 0.265 9 P C -1.118 176.048 177.300 -0.223 0.000 1.193 9 P CA 0.256 63.094 63.100 -0.436 0.000 0.765 9 P CB 0.227 31.498 31.700 -0.716 0.000 0.823 10 H N 3.231 122.282 119.070 -0.032 0.000 2.792 10 H HA 0.183 4.746 4.556 0.011 0.000 0.298 10 H C 0.179 175.509 175.328 0.003 0.000 1.042 10 H CA -0.383 55.669 56.048 0.008 0.000 1.300 10 H CB 0.573 30.381 29.762 0.077 0.000 1.431 10 H HN 0.466 nan 8.280 nan 0.000 0.496 11 N N 1.780 120.480 118.700 0.001 0.000 2.816 11 N HA -0.162 4.585 4.740 0.012 0.000 0.247 11 N C -1.586 173.834 175.510 -0.149 0.000 1.100 11 N CA 0.347 53.355 53.050 -0.070 0.000 0.687 11 N CB -1.489 36.984 38.487 -0.023 0.000 1.003 11 N HN 0.466 nan 8.380 nan 0.000 0.554 12 c N -0.281 118.214 118.600 -0.175 0.000 2.634 12 c HA 0.820 5.397 4.570 0.012 0.000 0.313 12 c C 1.108 175.052 174.090 -0.243 0.000 1.198 12 c CA -0.821 55.385 56.329 -0.205 0.000 1.605 12 c CB 1.049 43.460 42.510 -0.165 0.000 2.196 12 c HN 0.350 nan 8.230 nan 0.000 0.486 13 V N 0.307 120.092 119.914 -0.214 0.000 3.336 13 V HA 0.462 4.589 4.120 0.012 0.000 0.304 13 V C -1.063 174.985 176.094 -0.078 0.000 1.073 13 V CA -0.320 61.917 62.300 -0.105 0.000 1.074 13 V CB 0.423 32.207 31.823 -0.064 0.000 1.161 13 V HN 0.750 nan 8.190 nan 0.000 0.460 14 Y N 1.909 122.243 120.300 0.057 0.000 2.434 14 Y HA 0.349 4.906 4.550 0.011 0.000 0.341 14 Y C 0.974 176.929 175.900 0.093 0.000 0.965 14 Y CA -0.609 57.543 58.100 0.087 0.000 1.205 14 Y CB 0.496 39.033 38.460 0.129 0.000 1.121 14 Y HN 0.799 nan 8.280 nan 0.000 0.507 15 E N 2.781 123.077 120.200 0.161 0.000 2.438 15 E HA 0.274 4.631 4.350 0.012 0.000 0.261 15 E C -0.297 176.331 176.600 0.047 0.000 1.103 15 E CA -0.188 56.254 56.400 0.070 0.000 0.959 15 E CB 0.946 30.660 29.700 0.023 0.000 0.958 15 E HN 0.578 nan 8.360 nan 0.000 0.447 16 c N -2.364 116.195 118.600 -0.068 0.000 3.311 16 c HA 0.819 5.396 4.570 0.012 0.000 0.325 16 c C 0.389 174.346 174.090 -0.222 0.000 1.352 16 c CA -0.085 56.168 56.329 -0.127 0.000 1.308 16 c CB 0.990 43.470 42.510 -0.050 0.000 1.619 16 c HN 0.882 nan 8.230 nan 0.000 0.469 17 A N 0.209 122.970 122.820 -0.099 0.000 2.340 17 A HA 0.563 4.890 4.320 0.012 0.000 0.213 17 A C 0.586 178.328 177.584 0.262 0.000 1.299 17 A CA 0.058 52.177 52.037 0.137 0.000 0.994 17 A CB 0.281 19.367 19.000 0.144 0.000 1.132 17 A HN 0.828 nan 8.150 nan 0.000 0.519 18 R N -0.498 120.084 120.500 0.138 0.000 2.808 18 R HA 0.347 4.694 4.340 0.012 0.000 0.272 18 R C -0.569 175.838 176.300 0.179 0.000 0.995 18 R CA -0.857 55.373 56.100 0.216 0.000 0.917 18 R CB 0.678 31.086 30.300 0.181 0.000 1.217 18 R HN 0.055 nan 8.270 nan 0.000 0.471 19 N N 1.661 120.480 118.700 0.199 0.000 2.166 19 N HA -0.164 4.583 4.740 0.012 0.000 0.186 19 N C 1.241 176.840 175.510 0.148 0.000 1.019 19 N CA 1.363 54.525 53.050 0.186 0.000 0.856 19 N CB 0.194 38.790 38.487 0.182 0.000 0.993 19 N HN 0.550 nan 8.380 nan 0.000 0.426 20 E N 0.260 120.541 120.200 0.135 0.000 2.110 20 E HA -0.228 4.129 4.350 0.012 0.000 0.193 20 E C 1.883 178.540 176.600 0.094 0.000 0.988 20 E CA 0.882 57.342 56.400 0.100 0.000 0.804 20 E CB -1.009 28.749 29.700 0.096 0.000 0.745 20 E HN 0.575 nan 8.360 nan 0.000 0.458 21 Y N 1.648 121.958 120.300 0.015 0.000 2.181 21 Y HA -0.204 4.353 4.550 0.012 0.000 0.288 21 Y C 2.421 178.296 175.900 -0.042 0.000 1.146 21 Y CA 1.446 59.538 58.100 -0.013 0.000 1.164 21 Y CB -0.493 37.961 38.460 -0.009 0.000 0.982 21 Y HN 0.059 nan 8.280 nan 0.000 0.515 22 c N 0.928 119.473 118.600 -0.092 0.000 2.440 22 c HA -0.165 4.413 4.570 0.012 0.000 0.278 22 c C 2.719 176.689 174.090 -0.200 0.000 1.295 22 c CA 1.344 57.550 56.329 -0.204 0.000 1.738 22 c CB -1.571 40.925 42.510 -0.022 0.000 1.987 22 c HN 0.705 nan 8.230 nan 0.000 0.492 23 N N 1.068 119.716 118.700 -0.086 0.000 2.149 23 N HA -0.171 4.576 4.740 0.012 0.000 0.188 23 N C 1.658 177.090 175.510 -0.130 0.000 1.019 23 N CA 1.157 54.167 53.050 -0.067 0.000 0.857 23 N CB -0.478 38.011 38.487 0.004 0.000 0.997 23 N HN 0.647 nan 8.380 nan 0.000 0.426 24 N N 0.531 119.129 118.700 -0.171 0.000 2.171 24 N HA -0.147 4.600 4.740 0.012 0.000 0.184 24 N C 2.052 177.397 175.510 -0.274 0.000 1.021 24 N CA 0.491 53.430 53.050 -0.186 0.000 0.854 24 N CB 0.025 38.418 38.487 -0.157 0.000 0.994 24 N HN 0.168 nan 8.380 nan 0.000 0.426 25 L N 1.236 122.188 121.223 -0.452 0.000 2.046 25 L HA -0.113 4.234 4.340 0.012 0.000 0.208 25 L C 2.400 179.061 176.870 -0.348 0.000 1.077 25 L CA 1.533 56.071 54.840 -0.503 0.000 0.747 25 L CB -0.708 40.873 42.059 -0.797 0.000 0.896 25 L HN 0.236 nan 8.230 nan 0.000 0.432 26 c N -0.710 117.717 118.600 -0.288 0.000 2.466 26 c HA -0.111 4.466 4.570 0.012 0.000 0.278 26 c C 2.840 176.831 174.090 -0.165 0.000 1.288 26 c CA 1.256 57.455 56.329 -0.218 0.000 1.722 26 c CB -1.326 41.063 42.510 -0.202 0.000 2.017 26 c HN 0.761 nan 8.230 nan 0.000 0.488 27 T N -1.019 113.450 114.554 -0.142 0.000 2.951 27 T HA -0.146 4.212 4.350 0.012 0.000 0.268 27 T C 1.653 176.292 174.700 -0.101 0.000 1.073 27 T CA 1.315 63.353 62.100 -0.105 0.000 1.134 27 T CB -0.302 68.518 68.868 -0.079 0.000 0.884 27 T HN 0.493 nan 8.240 nan 0.000 0.479 28 K N 1.309 121.636 120.400 -0.122 0.000 2.209 28 K HA 0.083 4.410 4.320 0.012 0.000 0.204 28 K C 1.697 178.239 176.600 -0.096 0.000 1.048 28 K CA 0.915 57.139 56.287 -0.106 0.000 0.940 28 K CB -0.020 32.403 32.500 -0.129 0.000 0.729 28 K HN 0.347 nan 8.250 nan 0.000 0.451 29 N N -0.579 118.053 118.700 -0.114 0.000 2.276 29 N HA 0.047 4.794 4.740 0.012 0.000 0.212 29 N C 0.239 175.697 175.510 -0.086 0.000 1.127 29 N CA 0.797 53.788 53.050 -0.098 0.000 0.834 29 N CB 1.365 39.785 38.487 -0.113 0.000 1.014 29 N HN 0.366 nan 8.380 nan 0.000 0.491 30 G N 0.399 109.151 108.800 -0.081 0.000 2.176 30 G HA2 -0.278 3.689 3.960 0.012 0.000 0.253 30 G HA3 -0.278 3.689 3.960 0.012 0.000 0.253 30 G C 0.358 175.211 174.900 -0.077 0.000 0.979 30 G CA 0.179 45.237 45.100 -0.070 0.000 0.641 30 G HN 0.560 nan 8.290 nan 0.000 0.530 31 A N -0.230 122.532 122.820 -0.096 0.000 2.327 31 A HA 0.700 5.027 4.320 0.012 0.000 0.255 31 A C 1.362 178.899 177.584 -0.079 0.000 1.099 31 A CA 1.081 53.055 52.037 -0.105 0.000 0.801 31 A CB 0.332 19.247 19.000 -0.141 0.000 1.062 31 A HN 0.279 nan 8.150 nan 0.000 0.496 32 K N -0.678 119.680 120.400 -0.070 0.000 2.167 32 K HA 0.031 4.358 4.320 0.012 0.000 0.203 32 K C 0.371 176.950 176.600 -0.034 0.000 1.052 32 K CA 1.279 57.541 56.287 -0.042 0.000 0.956 32 K CB -0.080 32.403 32.500 -0.028 0.000 0.735 32 K HN 0.949 nan 8.250 nan 0.000 0.451 33 S N -2.545 113.124 115.700 -0.052 0.000 2.653 33 S HA 0.490 4.967 4.470 0.012 0.000 0.264 33 S C -0.784 173.775 174.600 -0.068 0.000 1.070 33 S CA -0.639 57.542 58.200 -0.033 0.000 0.885 33 S CB 0.991 64.209 63.200 0.029 0.000 1.157 33 S HN 0.199 nan 8.310 nan 0.000 0.479 34 G N -0.204 108.580 108.800 -0.027 0.000 2.608 34 G HA2 0.759 4.726 3.960 0.012 0.000 0.291 34 G HA3 0.759 4.726 3.960 0.012 0.000 0.291 34 G C -1.788 173.148 174.900 0.061 0.000 1.425 34 G CA -0.093 44.942 45.100 -0.107 0.000 0.787 34 G HN 1.886 nan 8.290 nan 0.000 0.484 35 Y N -2.664 117.679 120.300 0.073 0.000 2.689 35 Y HA 0.715 5.272 4.550 0.011 0.000 0.333 35 Y C -0.469 175.460 175.900 0.048 0.000 1.208 35 Y CA -1.920 56.219 58.100 0.066 0.000 1.055 35 Y CB 0.773 39.282 38.460 0.081 0.000 1.304 35 Y HN 0.745 nan 8.280 nan 0.000 0.455 36 c N 2.539 121.287 118.600 0.246 0.000 2.415 36 c HA 0.594 5.171 4.570 0.012 0.000 0.369 36 c C -0.276 173.849 174.090 0.059 0.000 1.279 36 c CA 0.019 56.339 56.329 -0.014 0.000 1.886 36 c CB -0.172 42.117 42.510 -0.368 0.000 2.468 36 c HN 0.770 nan 8.230 nan 0.000 0.553 37 Q N 4.376 124.181 119.800 0.010 0.000 2.307 37 Q HA 0.359 4.706 4.340 0.012 0.000 0.262 37 Q C 0.002 176.028 176.000 0.043 0.000 0.961 37 Q CA -0.118 55.737 55.803 0.086 0.000 0.882 37 Q CB 0.674 29.402 28.738 -0.016 0.000 1.264 37 Q HN 0.932 nan 8.270 nan 0.000 0.446 38 W N 1.794 123.161 121.300 0.111 0.000 2.907 38 W HA 0.158 4.825 4.660 0.012 0.000 0.271 38 W C 0.298 176.870 176.519 0.087 0.000 1.253 38 W CA 0.827 58.233 57.345 0.101 0.000 1.501 38 W CB 0.684 30.183 29.460 0.065 0.000 1.047 38 W HN 0.768 nan 8.180 nan 0.000 0.610 39 S N -1.042 114.818 115.700 0.266 0.000 2.665 39 S HA 0.452 4.929 4.470 0.012 0.000 0.235 39 S C 0.092 174.750 174.600 0.097 0.000 1.084 39 S CA -0.346 57.951 58.200 0.161 0.000 1.151 39 S CB 0.107 63.381 63.200 0.122 0.000 1.151 39 S HN -0.037 nan 8.310 nan 0.000 0.461 40 G N 1.539 110.420 108.800 0.136 0.000 2.531 40 G HA2 0.396 4.363 3.960 0.012 0.000 0.281 40 G HA3 0.396 4.363 3.960 0.012 0.000 0.281 40 G C 0.566 175.538 174.900 0.119 0.000 1.382 40 G CA -0.847 44.314 45.100 0.102 0.000 1.045 40 G HN 0.347 nan 8.290 nan 0.000 0.533 41 K N -1.644 118.821 120.400 0.109 0.000 2.160 41 K HA -0.128 4.199 4.320 0.012 0.000 0.206 41 K C 1.066 177.400 176.600 -0.443 0.000 1.047 41 K CA 1.648 57.842 56.287 -0.155 0.000 0.930 41 K CB -0.203 32.174 32.500 -0.206 0.000 0.720 41 K HN 0.487 nan 8.250 nan 0.000 0.450 42 Y N -0.884 119.398 120.300 -0.030 0.000 2.557 42 Y HA 0.272 4.828 4.550 0.009 0.000 0.247 42 Y C 1.030 176.866 175.900 -0.107 0.000 1.164 42 Y CA 0.082 58.063 58.100 -0.199 0.000 1.218 42 Y CB 1.156 39.281 38.460 -0.558 0.000 1.210 42 Y HN 0.279 nan 8.280 nan 0.000 0.529 43 G N 1.025 109.893 108.800 0.114 0.000 2.520 43 G HA2 -0.314 3.653 3.960 0.012 0.000 0.248 43 G HA3 -0.314 3.653 3.960 0.012 0.000 0.248 43 G C -0.211 174.813 174.900 0.207 0.000 1.161 43 G CA -0.199 44.987 45.100 0.144 0.000 0.946 43 G HN 0.330 nan 8.290 nan 0.000 0.565 44 N N 2.367 121.149 118.700 0.137 0.000 2.497 44 N HA 0.513 5.261 4.740 0.012 0.000 0.271 44 N C 0.163 175.746 175.510 0.121 0.000 1.142 44 N CA 1.363 54.454 53.050 0.067 0.000 0.965 44 N CB 0.682 39.168 38.487 -0.002 0.000 1.077 44 N HN 1.914 nan 8.380 nan 0.000 0.462 45 G N 1.810 110.712 108.800 0.169 0.000 2.376 45 G HA2 0.073 4.040 3.960 0.012 0.000 0.302 45 G HA3 0.073 4.040 3.960 0.012 0.000 0.302 45 G C -1.127 173.970 174.900 0.328 0.000 1.586 45 G CA -0.767 44.519 45.100 0.309 0.000 0.907 45 G HN 0.668 nan 8.290 nan 0.000 0.655 46 c N 1.837 120.607 118.600 0.283 0.000 2.648 46 c HA 0.457 5.034 4.570 0.012 0.000 0.419 46 c C 0.393 174.554 174.090 0.119 0.000 1.352 46 c CA -0.058 56.364 56.329 0.154 0.000 1.816 46 c CB -0.422 42.144 42.510 0.093 0.000 2.598 46 c HN 0.524 nan 8.230 nan 0.000 0.598 47 W N 4.134 125.245 121.300 -0.315 0.000 2.587 47 W HA 0.568 5.232 4.660 0.007 0.000 0.324 47 W C -1.272 174.956 176.519 -0.486 0.000 1.040 47 W CA -0.711 56.324 57.345 -0.517 0.000 1.222 47 W CB 1.554 30.605 29.460 -0.681 0.000 1.381 47 W HN 0.542 nan 8.180 nan 0.000 0.483 48 c N 6.630 124.792 118.600 -0.729 0.000 2.417 48 c HA 0.482 5.059 4.570 0.012 0.000 0.324 48 c C 0.221 173.919 174.090 -0.654 0.000 1.240 48 c CA -0.513 55.483 56.329 -0.555 0.000 1.632 48 c CB 0.769 43.054 42.510 -0.375 0.000 2.241 48 c HN 0.449 nan 8.230 nan 0.000 0.499 49 I N 2.997 123.344 120.570 -0.371 0.000 2.297 49 I HA 0.203 4.380 4.170 0.012 0.000 0.291 49 I C 0.599 176.619 176.117 -0.162 0.000 1.033 49 I CA 0.794 61.959 61.300 -0.225 0.000 1.253 49 I CB 0.192 38.157 38.000 -0.058 0.000 1.396 49 I HN 0.748 nan 8.210 nan 0.000 0.476 50 E N 3.610 123.713 120.200 -0.163 0.000 2.264 50 E HA -0.208 4.149 4.350 0.012 0.000 0.223 50 E C -0.692 175.835 176.600 -0.122 0.000 1.220 50 E CA -0.065 56.266 56.400 -0.114 0.000 0.692 50 E CB -0.707 28.953 29.700 -0.066 0.000 1.203 50 E HN 0.321 nan 8.360 nan 0.000 0.384 51 L N 0.950 122.077 121.223 -0.160 0.000 2.371 51 L HA 0.339 4.686 4.340 0.012 0.000 0.272 51 L C -2.120 174.687 176.870 -0.104 0.000 1.124 51 L CA -1.435 53.319 54.840 -0.143 0.000 0.816 51 L CB 0.515 42.467 42.059 -0.180 0.000 1.129 51 L HN -0.136 nan 8.230 nan 0.000 0.448 52 P HA 0.051 nan 4.420 nan 0.000 0.267 52 P C -0.267 176.998 177.300 -0.058 0.000 1.200 52 P CA -0.026 63.037 63.100 -0.061 0.000 0.772 52 P CB 0.471 32.139 31.700 -0.052 0.000 0.855 53 D N 1.434 121.805 120.400 -0.047 0.000 2.309 53 D HA -0.149 4.498 4.640 0.012 0.000 0.212 53 D C 1.230 177.509 176.300 -0.034 0.000 0.968 53 D CA 1.430 55.406 54.000 -0.040 0.000 0.882 53 D CB -0.483 40.299 40.800 -0.030 0.000 0.918 53 D HN 0.613 nan 8.370 nan 0.000 0.503 54 N N -0.456 118.225 118.700 -0.033 0.000 2.424 54 N HA -0.030 4.717 4.740 0.012 0.000 0.178 54 N C 0.308 175.801 175.510 -0.028 0.000 1.060 54 N CA -0.016 53.018 53.050 -0.027 0.000 0.901 54 N CB 0.283 38.756 38.487 -0.024 0.000 0.979 54 N HN -0.179 nan 8.380 nan 0.000 0.451 55 V N 2.192 122.084 119.914 -0.036 0.000 2.637 55 V HA 0.203 4.330 4.120 0.012 0.000 0.296 55 V C -1.922 174.154 176.094 -0.031 0.000 1.046 55 V CA -1.418 60.861 62.300 -0.035 0.000 1.066 55 V CB 0.722 32.517 31.823 -0.047 0.000 0.968 55 V HN 0.205 nan 8.190 nan 0.000 0.483 56 P HA 0.317 nan 4.420 nan 0.000 0.267 56 P C -0.596 176.693 177.300 -0.018 0.000 1.205 56 P CA 0.098 63.186 63.100 -0.021 0.000 0.765 56 P CB 0.326 32.012 31.700 -0.023 0.000 0.828 57 I N -0.977 119.577 120.570 -0.026 0.000 3.002 57 I HA 0.716 4.893 4.170 0.012 0.000 0.310 57 I C -0.052 176.033 176.117 -0.053 0.000 1.087 57 I CA -1.996 59.290 61.300 -0.023 0.000 1.017 57 I CB 1.943 39.927 38.000 -0.026 0.000 1.226 57 I HN -0.057 nan 8.210 nan 0.000 0.443 58 R N 2.805 123.251 120.500 -0.090 0.000 2.370 58 R HA 0.541 4.888 4.340 0.012 0.000 0.309 58 R C -0.818 175.344 176.300 -0.230 0.000 1.059 58 R CA -0.169 55.762 56.100 -0.280 0.000 0.981 58 R CB 0.335 30.279 30.300 -0.593 0.000 0.972 58 R HN 0.687 nan 8.270 nan 0.000 0.437 59 V N 2.183 121.994 119.914 -0.172 0.000 3.103 59 V HA 0.762 4.889 4.120 0.012 0.000 0.318 59 V C -2.318 173.792 176.094 0.026 0.000 1.114 59 V CA -2.953 59.341 62.300 -0.009 0.000 1.020 59 V CB 1.551 33.382 31.823 0.014 0.000 1.085 59 V HN 0.702 nan 8.190 nan 0.000 0.446 60 P HA 0.515 nan 4.420 nan 0.000 0.268 60 P C 0.428 177.766 177.300 0.063 0.000 1.208 60 P CA 1.652 64.848 63.100 0.160 0.000 0.777 60 P CB 0.394 32.167 31.700 0.122 0.000 0.875 61 G N 0.179 109.009 108.800 0.050 0.000 2.265 61 G HA2 0.084 4.051 3.960 0.012 0.000 0.246 61 G HA3 0.084 4.051 3.960 0.012 0.000 0.246 61 G C -1.366 173.500 174.900 -0.057 0.000 1.299 61 G CA -0.603 44.495 45.100 -0.004 0.000 1.117 61 G HN 0.703 nan 8.290 nan 0.000 0.485 62 K N -0.859 119.464 120.400 -0.128 0.000 2.156 62 K HA 0.652 4.979 4.320 0.012 0.000 0.254 62 K C -0.150 176.240 176.600 -0.350 0.000 0.950 62 K CA -0.252 55.884 56.287 -0.251 0.000 0.849 62 K CB 1.613 33.900 32.500 -0.355 0.000 1.100 62 K HN 1.218 nan 8.250 nan 0.000 0.434 63 c N 5.071 123.491 118.600 -0.300 0.000 2.285 63 c HA 0.560 5.137 4.570 0.012 0.000 0.335 63 c C -0.461 173.471 174.090 -0.263 0.000 1.267 63 c CA -0.336 55.857 56.329 -0.227 0.000 1.762 63 c CB -1.298 41.122 42.510 -0.149 0.000 2.365 63 c HN 0.981 nan 8.230 nan 0.000 0.527 64 H N 0.000 119.065 119.070 -0.009 0.000 2.539 64 H HA 0.000 4.563 4.556 0.011 0.000 0.296 64 H CA 0.000 56.037 56.048 -0.019 0.000 1.023 64 H CB 0.000 29.713 29.762 -0.082 0.000 1.292 64 H HN 0.000 nan 8.280 nan 0.000 0.496