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 3g43_1_A DATA FIRST_RESID 3 DATA SEQUENCE QLTEEQIAEF KEAFSLFDKD GDGTITTKEL GTVMRSLGQN PTEAELQDMI DATA SEQUENCE NEVDADGNGT IDFPEFLTMM ARKMK 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.000 3 Q C 0.000 176.005 176.000 0.007 0.000 0.000 3 Q CA 0.000 55.807 55.803 0.006 0.000 0.000 3 Q CB 0.000 28.739 28.738 0.002 0.000 0.000 4 L N 0.977 122.209 121.223 0.015 0.000 2.349 4 L HA 0.688 5.028 4.340 0.000 0.000 0.275 4 L C 0.298 177.161 176.870 -0.013 0.000 1.115 4 L CA -0.004 54.839 54.840 0.005 0.000 0.820 4 L CB 0.987 43.072 42.059 0.042 0.000 1.135 4 L HN 0.518 nan 8.230 nan 0.000 0.445 5 T N -0.101 114.429 114.554 -0.039 0.000 2.899 5 T HA 0.193 4.543 4.350 0.000 0.000 0.284 5 T C 1.026 175.705 174.700 -0.034 0.000 1.004 5 T CA -0.136 61.944 62.100 -0.034 0.000 1.043 5 T CB 0.980 69.823 68.868 -0.040 0.000 1.013 5 T HN 0.914 nan 8.240 nan 0.000 0.518 6 E N 1.627 121.817 120.200 -0.017 0.000 2.233 6 E HA -0.194 4.157 4.350 0.000 0.000 0.199 6 E C 1.760 178.349 176.600 -0.018 0.000 1.004 6 E CA 2.199 58.595 56.400 -0.007 0.000 0.819 6 E CB -0.039 29.660 29.700 -0.003 0.000 0.738 6 E HN 0.794 nan 8.360 nan 0.000 0.478 7 E N -0.468 119.708 120.200 -0.040 0.000 2.051 7 E HA -0.182 4.168 4.350 0.000 0.000 0.189 7 E C 2.082 178.618 176.600 -0.106 0.000 0.979 7 E CA 0.731 57.098 56.400 -0.054 0.000 0.803 7 E CB -0.066 29.603 29.700 -0.051 0.000 0.761 7 E HN 0.366 nan 8.360 nan 0.000 0.451 8 Q N 0.378 120.074 119.800 -0.173 0.000 2.112 8 Q HA -0.190 4.150 4.340 0.000 0.000 0.206 8 Q C 2.310 178.052 176.000 -0.430 0.000 0.987 8 Q CA 1.727 57.293 55.803 -0.395 0.000 0.858 8 Q CB -0.161 28.322 28.738 -0.425 0.000 0.905 8 Q HN 0.433 nan 8.270 nan 0.000 0.420 9 I N 0.350 120.844 120.570 -0.127 0.000 2.361 9 I HA -0.271 3.899 4.170 0.000 0.000 0.251 9 I C 2.319 178.542 176.117 0.176 0.000 1.133 9 I CA 0.810 62.183 61.300 0.122 0.000 1.413 9 I CB -0.359 37.740 38.000 0.165 0.000 1.073 9 I HN 0.180 nan 8.210 nan 0.000 0.424 10 A N 0.608 123.459 122.820 0.051 0.000 1.897 10 A HA -0.181 4.139 4.320 0.000 0.000 0.215 10 A C 2.195 179.825 177.584 0.077 0.000 1.181 10 A CA 1.375 53.443 52.037 0.051 0.000 0.620 10 A CB -0.435 18.572 19.000 0.011 0.000 0.821 10 A HN 0.418 nan 8.150 nan 0.000 0.443 11 E N -0.653 119.560 120.200 0.020 0.000 2.051 11 E HA -0.148 4.202 4.350 0.000 0.000 0.192 11 E C 1.779 178.554 176.600 0.292 0.000 0.991 11 E CA 1.263 57.703 56.400 0.066 0.000 0.799 11 E CB -0.374 29.282 29.700 -0.073 0.000 0.748 11 E HN 0.764 nan 8.360 nan 0.000 0.449 12 F N 1.131 121.239 119.950 0.264 0.000 2.134 12 F HA -0.208 4.319 4.527 0.000 0.000 0.299 12 F C 2.537 178.672 175.800 0.559 0.000 1.097 12 F CA 0.513 58.783 58.000 0.450 0.000 1.264 12 F CB -0.018 39.227 39.000 0.408 0.000 1.001 12 F HN -0.035 nan 8.300 nan 0.000 0.479 13 K N 1.167 121.920 120.400 0.588 0.000 2.097 13 K HA -0.219 4.102 4.320 0.000 0.000 0.206 13 K C 1.740 178.428 176.600 0.148 0.000 1.049 13 K CA 1.537 57.908 56.287 0.141 0.000 0.933 13 K CB -0.350 32.018 32.500 -0.220 0.000 0.717 13 K HN 0.294 nan 8.250 nan 0.000 0.442 14 E N -0.782 119.528 120.200 0.183 0.000 2.107 14 E HA -0.106 4.244 4.350 0.000 0.000 0.191 14 E C 1.728 178.444 176.600 0.193 0.000 0.982 14 E CA 0.859 57.346 56.400 0.144 0.000 0.809 14 E CB -0.156 29.615 29.700 0.118 0.000 0.756 14 E HN 0.366 nan 8.360 nan 0.000 0.459 15 A N 0.792 123.784 122.820 0.288 0.000 1.877 15 A HA -0.186 4.135 4.320 0.000 0.000 0.216 15 A C 2.008 179.670 177.584 0.130 0.000 1.186 15 A CA 1.368 53.587 52.037 0.302 0.000 0.620 15 A CB -0.943 18.335 19.000 0.464 0.000 0.822 15 A HN 0.525 nan 8.150 nan 0.000 0.443 16 F N 0.824 120.636 119.950 -0.229 0.000 2.171 16 F HA -0.113 4.414 4.527 0.000 0.000 0.300 16 F C 2.622 178.329 175.800 -0.155 0.000 1.090 16 F CA 1.705 59.376 58.000 -0.548 0.000 1.293 16 F CB -0.330 38.400 39.000 -0.450 0.000 1.013 16 F HN 0.230 nan 8.300 nan 0.000 0.486 17 S N 0.007 115.797 115.700 0.150 0.000 2.419 17 S HA -0.167 4.303 4.470 0.000 0.000 0.233 17 S C 2.019 176.612 174.600 -0.012 0.000 1.016 17 S CA 1.262 59.507 58.200 0.076 0.000 0.974 17 S CB -0.622 62.624 63.200 0.078 0.000 0.786 17 S HN 0.442 nan 8.310 nan 0.000 0.492 18 L N 0.392 121.639 121.223 0.039 0.000 2.023 18 L HA 0.184 4.524 4.340 0.000 0.000 0.205 18 L C 1.815 178.630 176.870 -0.092 0.000 1.073 18 L CA 1.919 56.761 54.840 0.003 0.000 0.745 18 L CB -0.872 41.232 42.059 0.075 0.000 0.900 18 L HN 0.317 nan 8.230 nan 0.000 0.435 19 F N -0.291 119.509 119.950 -0.249 0.000 2.234 19 F HA -0.077 4.450 4.527 0.000 0.000 0.299 19 F C 1.197 176.800 175.800 -0.329 0.000 1.087 19 F CA 0.836 58.671 58.000 -0.275 0.000 1.340 19 F CB -0.733 38.073 39.000 -0.323 0.000 1.031 19 F HN 0.151 nan 8.300 nan 0.000 0.500 20 D N 0.965 121.193 120.400 -0.285 0.000 2.545 20 D HA 0.002 4.642 4.640 0.000 0.000 0.227 20 D C 1.285 177.502 176.300 -0.137 0.000 1.150 20 D CA 0.143 53.972 54.000 -0.284 0.000 1.046 20 D CB 0.123 40.690 40.800 -0.389 0.000 1.098 20 D HN -0.049 nan 8.370 nan 0.000 0.502 21 K N 1.633 121.965 120.400 -0.113 0.000 2.015 21 K HA -0.202 4.118 4.320 0.000 0.000 0.220 21 K C 1.247 177.813 176.600 -0.056 0.000 1.055 21 K CA 1.823 58.058 56.287 -0.085 0.000 0.951 21 K CB -0.333 32.120 32.500 -0.079 0.000 0.725 21 K HN 0.540 nan 8.250 nan 0.000 0.449 22 D N -0.774 119.600 120.400 -0.043 0.000 2.363 22 D HA -0.007 4.633 4.640 0.000 0.000 0.226 22 D C 0.955 177.248 176.300 -0.013 0.000 1.020 22 D CA 0.893 54.879 54.000 -0.024 0.000 0.892 22 D CB -0.301 40.489 40.800 -0.016 0.000 0.900 22 D HN 0.376 nan 8.370 nan 0.000 0.531 23 G N 2.066 110.857 108.800 -0.015 0.000 2.249 23 G HA2 -0.310 3.650 3.960 0.000 0.000 0.273 23 G HA3 -0.310 3.650 3.960 0.000 0.000 0.273 23 G C 0.328 175.251 174.900 0.037 0.000 1.036 23 G CA 0.534 45.642 45.100 0.013 0.000 0.824 23 G HN 0.562 nan 8.290 nan 0.000 0.504 24 D N -0.872 119.550 120.400 0.037 0.000 2.324 24 D HA 0.369 5.009 4.640 0.000 0.000 0.235 24 D C 1.795 178.149 176.300 0.090 0.000 1.095 24 D CA 0.398 54.428 54.000 0.050 0.000 0.871 24 D CB -0.500 40.321 40.800 0.035 0.000 0.906 24 D HN 1.520 nan 8.370 nan 0.000 0.522 25 G N -0.223 108.668 108.800 0.153 0.000 2.176 25 G HA2 -0.223 3.737 3.960 0.000 0.000 0.253 25 G HA3 -0.223 3.737 3.960 0.000 0.000 0.253 25 G C 0.338 175.453 174.900 0.357 0.000 0.979 25 G CA 0.514 45.765 45.100 0.252 0.000 0.641 25 G HN 0.954 nan 8.290 nan 0.000 0.530 26 T N -1.714 112.979 114.554 0.232 0.000 2.909 26 T HA 0.722 5.073 4.350 0.000 0.000 0.299 26 T C -0.474 174.239 174.700 0.022 0.000 1.073 26 T CA -0.867 61.348 62.100 0.193 0.000 0.999 26 T CB 2.419 71.359 68.868 0.121 0.000 1.098 26 T HN 0.585 nan 8.240 nan 0.000 0.477 27 I N 3.654 124.215 120.570 -0.014 0.000 2.328 27 I HA 0.344 4.515 4.170 0.000 0.000 0.287 27 I C 1.018 177.134 176.117 -0.001 0.000 1.012 27 I CA -0.711 60.535 61.300 -0.089 0.000 1.195 27 I CB 1.606 39.508 38.000 -0.162 0.000 1.350 27 I HN 0.933 nan 8.210 nan 0.000 0.464 28 T N 0.352 114.905 114.554 -0.002 0.000 2.881 28 T HA 0.197 4.547 4.350 0.000 0.000 0.278 28 T C 1.197 175.909 174.700 0.020 0.000 0.982 28 T CA -0.571 61.538 62.100 0.014 0.000 0.989 28 T CB 1.440 70.313 68.868 0.008 0.000 1.058 28 T HN 0.537 nan 8.240 nan 0.000 0.529 29 T N 0.264 114.831 114.554 0.023 0.000 2.720 29 T HA -0.116 4.234 4.350 0.000 0.000 0.268 29 T C 1.838 176.550 174.700 0.021 0.000 1.037 29 T CA 1.567 63.683 62.100 0.027 0.000 1.144 29 T CB -0.327 68.554 68.868 0.022 0.000 0.864 29 T HN 0.723 nan 8.240 nan 0.000 0.444 30 K N 1.005 121.411 120.400 0.009 0.000 2.009 30 K HA -0.169 4.151 4.320 0.000 0.000 0.210 30 K C 2.286 178.880 176.600 -0.009 0.000 1.049 30 K CA 1.638 57.924 56.287 -0.001 0.000 0.929 30 K CB -0.079 32.418 32.500 -0.006 0.000 0.714 30 K HN 0.419 nan 8.250 nan 0.000 0.440 31 E N 0.536 120.729 120.200 -0.013 0.000 2.077 31 E HA -0.221 4.130 4.350 0.000 0.000 0.193 31 E C 2.050 178.639 176.600 -0.018 0.000 0.989 31 E CA 1.122 57.502 56.400 -0.033 0.000 0.800 31 E CB -0.150 29.524 29.700 -0.043 0.000 0.746 31 E HN 0.186 nan 8.360 nan 0.000 0.452 32 L N 0.880 122.132 121.223 0.050 0.000 2.012 32 L HA -0.128 4.212 4.340 0.000 0.000 0.210 32 L C 2.215 179.132 176.870 0.078 0.000 1.073 32 L CA 2.365 57.294 54.840 0.149 0.000 0.748 32 L CB -0.960 41.188 42.059 0.147 0.000 0.891 32 L HN 0.123 nan 8.230 nan 0.000 0.431 33 G N -2.259 106.562 108.800 0.034 0.000 2.421 33 G HA2 -0.224 3.737 3.960 0.000 0.000 0.216 33 G HA3 -0.224 3.737 3.960 0.000 0.000 0.216 33 G C 1.393 176.277 174.900 -0.027 0.000 1.171 33 G CA 1.136 46.244 45.100 0.013 0.000 0.775 33 G HN 0.445 nan 8.290 nan 0.000 0.543 34 T N 1.160 115.685 114.554 -0.048 0.000 2.569 34 T HA -0.165 4.185 4.350 0.000 0.000 0.263 34 T C 2.530 177.153 174.700 -0.129 0.000 1.074 34 T CA 1.721 63.776 62.100 -0.075 0.000 1.176 34 T CB -0.660 68.162 68.868 -0.075 0.000 0.863 34 T HN 0.023 nan 8.240 nan 0.000 0.410 35 V N 1.387 121.173 119.914 -0.213 0.000 2.278 35 V HA -0.277 3.844 4.120 0.000 0.000 0.251 35 V C 2.525 178.412 176.094 -0.346 0.000 1.062 35 V CA 2.214 64.288 62.300 -0.376 0.000 1.038 35 V CB -0.723 30.661 31.823 -0.733 0.000 0.646 35 V HN 0.357 nan 8.190 nan 0.000 0.447 36 M N -0.361 119.092 119.600 -0.244 0.000 2.106 36 M HA -0.207 4.273 4.480 0.000 0.000 0.259 36 M C 2.236 178.503 176.300 -0.054 0.000 1.068 36 M CA 1.968 57.222 55.300 -0.076 0.000 1.100 36 M CB -0.440 32.191 32.600 0.051 0.000 1.351 36 M HN 0.180 nan 8.290 nan 0.000 0.404 37 R N -1.113 119.351 120.500 -0.059 0.000 2.090 37 R HA -0.044 4.296 4.340 0.000 0.000 0.228 37 R C 2.262 178.531 176.300 -0.052 0.000 1.110 37 R CA 1.546 57.622 56.100 -0.040 0.000 0.973 37 R CB -0.629 29.651 30.300 -0.033 0.000 0.869 37 R HN 0.592 nan 8.270 nan 0.000 0.440 38 S N 0.910 116.562 115.700 -0.081 0.000 2.469 38 S HA -0.060 4.410 4.470 0.000 0.000 0.238 38 S C 1.629 176.189 174.600 -0.068 0.000 0.998 38 S CA 0.874 59.028 58.200 -0.077 0.000 0.957 38 S CB -0.202 62.937 63.200 -0.103 0.000 0.764 38 S HN 0.254 nan 8.310 nan 0.000 0.514 39 L N 0.819 121.998 121.223 -0.072 0.000 2.685 39 L HA 0.414 4.754 4.340 0.000 0.000 0.233 39 L C 1.777 178.641 176.870 -0.010 0.000 1.173 39 L CA 0.202 55.017 54.840 -0.042 0.000 0.961 39 L CB -0.486 41.546 42.059 -0.045 0.000 1.217 39 L HN 0.554 nan 8.230 nan 0.000 0.478 40 G N -0.375 108.417 108.800 -0.013 0.000 2.199 40 G HA2 -0.272 3.688 3.960 0.000 0.000 0.254 40 G HA3 -0.272 3.688 3.960 0.000 0.000 0.254 40 G C 0.296 175.200 174.900 0.008 0.000 0.982 40 G CA -0.158 44.942 45.100 -0.001 0.000 0.632 40 G HN 0.439 nan 8.290 nan 0.000 0.529 41 Q N 0.286 120.094 119.800 0.012 0.000 2.222 41 Q HA 0.527 4.868 4.340 0.000 0.000 0.252 41 Q C -0.519 175.490 176.000 0.016 0.000 0.926 41 Q CA -0.558 55.258 55.803 0.023 0.000 0.899 41 Q CB 0.754 29.520 28.738 0.047 0.000 1.250 41 Q HN 0.304 nan 8.270 nan 0.000 0.441 42 N N 3.085 121.796 118.700 0.018 0.000 2.791 42 N HA 0.242 4.983 4.740 0.000 0.000 0.265 42 N C -2.539 172.981 175.510 0.018 0.000 1.580 42 N CA -0.884 52.174 53.050 0.013 0.000 0.809 42 N CB 1.072 39.563 38.487 0.007 0.000 1.178 42 N HN 0.458 nan 8.380 nan 0.000 0.499 43 P HA 0.113 nan 4.420 nan 0.000 0.274 43 P C 0.476 177.788 177.300 0.020 0.000 1.231 43 P CA -0.029 63.087 63.100 0.027 0.000 0.790 43 P CB 0.841 32.565 31.700 0.039 0.000 0.951 44 T N -2.177 112.387 114.554 0.017 0.000 2.754 44 T HA 0.078 4.429 4.350 0.000 0.000 0.286 44 T C 1.224 175.932 174.700 0.014 0.000 0.997 44 T CA -0.333 61.775 62.100 0.013 0.000 0.982 44 T CB 0.880 69.754 68.868 0.010 0.000 1.027 44 T HN 0.549 nan 8.240 nan 0.000 0.529 45 E N 0.283 120.489 120.200 0.011 0.000 2.051 45 E HA -0.132 4.218 4.350 0.000 0.000 0.192 45 E C 2.350 178.957 176.600 0.012 0.000 0.991 45 E CA 1.166 57.572 56.400 0.011 0.000 0.799 45 E CB -0.615 29.090 29.700 0.008 0.000 0.748 45 E HN 0.782 nan 8.360 nan 0.000 0.449 46 A N 0.745 123.571 122.820 0.010 0.000 1.930 46 A HA -0.196 4.124 4.320 0.000 0.000 0.217 46 A C 1.895 179.486 177.584 0.011 0.000 1.175 46 A CA 1.541 53.583 52.037 0.009 0.000 0.627 46 A CB -0.407 18.598 19.000 0.007 0.000 0.815 46 A HN 0.308 nan 8.150 nan 0.000 0.443 47 E N -0.874 119.334 120.200 0.013 0.000 2.107 47 E HA -0.115 4.236 4.350 0.000 0.000 0.191 47 E C 1.822 178.434 176.600 0.021 0.000 0.982 47 E CA 0.796 57.206 56.400 0.016 0.000 0.809 47 E CB -0.161 29.549 29.700 0.018 0.000 0.756 47 E HN 0.420 nan 8.360 nan 0.000 0.459 48 L N 1.123 122.361 121.223 0.024 0.000 2.056 48 L HA -0.201 4.139 4.340 0.000 0.000 0.207 48 L C 2.397 179.283 176.870 0.027 0.000 1.078 48 L CA 1.690 56.550 54.840 0.032 0.000 0.749 48 L CB -0.465 41.613 42.059 0.032 0.000 0.901 48 L HN 0.052 nan 8.230 nan 0.000 0.433 49 Q N -0.467 119.345 119.800 0.019 0.000 2.124 49 Q HA -0.201 4.139 4.340 0.000 0.000 0.202 49 Q C 1.775 177.783 176.000 0.013 0.000 0.977 49 Q CA 1.938 57.751 55.803 0.016 0.000 0.850 49 Q CB -0.229 28.516 28.738 0.012 0.000 0.901 49 Q HN 0.473 nan 8.270 nan 0.000 0.429 50 D N -0.692 119.715 120.400 0.011 0.000 2.178 50 D HA -0.118 4.522 4.640 0.000 0.000 0.202 50 D C 1.782 178.084 176.300 0.004 0.000 0.974 50 D CA 1.126 55.130 54.000 0.006 0.000 0.841 50 D CB -0.106 40.696 40.800 0.003 0.000 0.953 50 D HN 0.401 nan 8.370 nan 0.000 0.478 51 M N 0.018 119.624 119.600 0.010 0.000 2.132 51 M HA -0.120 4.360 4.480 0.000 0.000 0.263 51 M C 2.042 178.349 176.300 0.012 0.000 1.065 51 M CA 0.874 56.179 55.300 0.008 0.000 1.122 51 M CB 0.018 32.631 32.600 0.021 0.000 1.365 51 M HN -0.014 nan 8.290 nan 0.000 0.411 52 I N 0.929 121.512 120.570 0.022 0.000 2.142 52 I HA -0.291 3.879 4.170 0.000 0.000 0.240 52 I C 1.825 177.953 176.117 0.018 0.000 1.078 52 I CA 1.855 63.171 61.300 0.027 0.000 1.343 52 I CB -1.685 36.332 38.000 0.029 0.000 1.046 52 I HN 0.437 nan 8.210 nan 0.000 0.405 53 N N 0.443 119.150 118.700 0.011 0.000 2.061 53 N HA -0.262 4.478 4.740 0.000 0.000 0.193 53 N C 1.862 177.371 175.510 -0.001 0.000 1.030 53 N CA 1.326 54.379 53.050 0.006 0.000 0.856 53 N CB -0.200 38.289 38.487 0.003 0.000 1.023 53 N HN 0.455 nan 8.380 nan 0.000 0.424 54 E N 0.877 121.073 120.200 -0.007 0.000 2.110 54 E HA -0.141 4.209 4.350 0.000 0.000 0.193 54 E C 1.494 178.077 176.600 -0.027 0.000 0.988 54 E CA 0.987 57.375 56.400 -0.020 0.000 0.804 54 E CB 0.276 29.960 29.700 -0.026 0.000 0.745 54 E HN 0.168 nan 8.360 nan 0.000 0.458 55 V N 0.855 120.758 119.914 -0.018 0.000 3.471 55 V HA -0.053 4.067 4.120 0.000 0.000 0.258 55 V C 0.774 176.870 176.094 0.003 0.000 1.192 55 V CA 0.601 62.888 62.300 -0.020 0.000 1.116 55 V CB 0.164 31.984 31.823 -0.005 0.000 0.792 55 V HN 0.136 nan 8.190 nan 0.000 0.459 56 D N 1.253 121.661 120.400 0.013 0.000 2.541 56 D HA 0.248 4.888 4.640 0.000 0.000 0.231 56 D C 1.329 177.635 176.300 0.009 0.000 1.163 56 D CA 0.593 54.606 54.000 0.022 0.000 1.077 56 D CB 0.876 41.691 40.800 0.025 0.000 1.110 56 D HN 0.260 nan 8.370 nan 0.000 0.499 57 A N 3.273 126.094 122.820 0.002 0.000 1.865 57 A HA -0.231 4.089 4.320 0.000 0.000 0.217 57 A C 1.692 179.275 177.584 -0.000 0.000 1.191 57 A CA 1.804 53.837 52.037 -0.007 0.000 0.623 57 A CB -0.298 18.692 19.000 -0.017 0.000 0.826 57 A HN 0.567 nan 8.150 nan 0.000 0.444 58 D N -1.716 118.688 120.400 0.007 0.000 2.349 58 D HA 0.261 4.901 4.640 0.000 0.000 0.224 58 D C 1.151 177.458 176.300 0.011 0.000 1.029 58 D CA 0.804 54.810 54.000 0.009 0.000 0.879 58 D CB -0.933 39.875 40.800 0.013 0.000 0.906 58 D HN 0.806 nan 8.370 nan 0.000 0.528 59 G N 1.849 110.657 108.800 0.013 0.000 2.258 59 G HA2 -0.403 3.557 3.960 0.000 0.000 0.274 59 G HA3 -0.403 3.557 3.960 0.000 0.000 0.274 59 G C 0.817 175.727 174.900 0.017 0.000 1.021 59 G CA 0.622 45.730 45.100 0.013 0.000 0.798 59 G HN 0.619 nan 8.290 nan 0.000 0.507 60 N N 0.161 118.875 118.700 0.023 0.000 2.461 60 N HA 0.270 5.010 4.740 0.000 0.000 0.188 60 N C 1.700 177.226 175.510 0.027 0.000 1.134 60 N CA 1.037 54.102 53.050 0.024 0.000 0.878 60 N CB -0.233 38.272 38.487 0.029 0.000 0.972 60 N HN 1.580 nan 8.380 nan 0.000 0.456 61 G N -0.634 108.182 108.800 0.027 0.000 2.217 61 G HA2 -0.265 3.696 3.960 0.000 0.000 0.246 61 G HA3 -0.265 3.696 3.960 0.000 0.000 0.246 61 G C 0.115 175.036 174.900 0.035 0.000 0.990 61 G CA 0.616 45.732 45.100 0.028 0.000 0.627 61 G HN 0.865 nan 8.290 nan 0.000 0.522 62 T N -1.401 113.181 114.554 0.047 0.000 2.901 62 T HA 0.758 5.108 4.350 0.000 0.000 0.293 62 T C -0.324 174.429 174.700 0.089 0.000 1.084 62 T CA -0.862 61.275 62.100 0.061 0.000 1.008 62 T CB 2.550 71.455 68.868 0.062 0.000 1.170 62 T HN 0.554 nan 8.240 nan 0.000 0.509 63 I N 2.575 123.216 120.570 0.119 0.000 2.336 63 I HA 0.396 4.567 4.170 0.000 0.000 0.292 63 I C -0.416 175.901 176.117 0.334 0.000 0.991 63 I CA -0.732 60.683 61.300 0.192 0.000 1.227 63 I CB 1.250 39.374 38.000 0.206 0.000 1.366 63 I HN 0.809 nan 8.210 nan 0.000 0.466 64 D N 4.609 125.195 120.400 0.310 0.000 2.384 64 D HA 0.147 4.787 4.640 0.000 0.000 0.250 64 D C 0.734 177.130 176.300 0.160 0.000 1.029 64 D CA -0.702 53.490 54.000 0.319 0.000 0.990 64 D CB 0.857 41.746 40.800 0.148 0.000 1.175 64 D HN 0.466 nan 8.370 nan 0.000 0.532 65 F N 0.355 119.947 119.950 -0.596 0.000 2.091 65 F HA -0.050 4.477 4.527 0.000 0.000 0.299 65 F C -0.996 174.681 175.800 -0.204 0.000 1.103 65 F CA 1.170 58.664 58.000 -0.843 0.000 1.228 65 F CB -0.732 37.724 39.000 -0.908 0.000 0.984 65 F HN 0.279 nan 8.300 nan 0.000 0.477 66 P HA -0.198 nan 4.420 nan 0.000 0.215 66 P C 1.131 178.313 177.300 -0.197 0.000 1.157 66 P CA 2.180 65.138 63.100 -0.235 0.000 0.868 66 P CB -0.071 31.579 31.700 -0.083 0.000 0.788 67 E N -1.823 118.330 120.200 -0.077 0.000 2.077 67 E HA -0.192 4.158 4.350 0.000 0.000 0.193 67 E C 1.822 178.386 176.600 -0.060 0.000 0.989 67 E CA 0.808 57.183 56.400 -0.043 0.000 0.800 67 E CB -0.614 29.106 29.700 0.033 0.000 0.746 67 E HN 0.173 nan 8.360 nan 0.000 0.452 68 F N 1.221 121.082 119.950 -0.148 0.000 2.075 68 F HA -0.216 4.311 4.527 0.000 0.000 0.297 68 F C 2.114 177.711 175.800 -0.337 0.000 1.113 68 F CA 1.154 59.067 58.000 -0.146 0.000 1.218 68 F CB -0.351 38.711 39.000 0.103 0.000 0.984 68 F HN 0.003 nan 8.300 nan 0.000 0.472 69 L N 0.153 121.106 121.223 -0.451 0.000 2.042 69 L HA -0.197 4.143 4.340 0.000 0.000 0.210 69 L C 2.304 178.929 176.870 -0.409 0.000 1.076 69 L CA 2.473 56.985 54.840 -0.547 0.000 0.749 69 L CB -1.321 40.319 42.059 -0.700 0.000 0.893 69 L HN 0.228 nan 8.230 nan 0.000 0.432 70 T N -0.322 114.044 114.554 -0.313 0.000 2.684 70 T HA -0.249 4.101 4.350 0.000 0.000 0.267 70 T C 1.886 176.441 174.700 -0.242 0.000 1.036 70 T CA 1.926 63.895 62.100 -0.219 0.000 1.148 70 T CB -0.305 68.469 68.868 -0.157 0.000 0.863 70 T HN 0.350 nan 8.240 nan 0.000 0.436 71 M N 0.484 119.904 119.600 -0.299 0.000 2.132 71 M HA -0.020 4.460 4.480 0.000 0.000 0.263 71 M C 2.041 178.103 176.300 -0.397 0.000 1.065 71 M CA 1.636 56.754 55.300 -0.303 0.000 1.122 71 M CB -0.649 31.772 32.600 -0.299 0.000 1.365 71 M HN 0.171 nan 8.290 nan 0.000 0.411 72 M N 0.254 119.466 119.600 -0.646 0.000 2.202 72 M HA -0.132 4.348 4.480 0.000 0.000 0.262 72 M C 2.283 178.333 176.300 -0.416 0.000 1.063 72 M CA 1.705 56.529 55.300 -0.792 0.000 1.097 72 M CB -1.600 30.037 32.600 -1.606 0.000 1.382 72 M HN 0.430 nan 8.290 nan 0.000 0.413 73 A N -0.271 122.386 122.820 -0.273 0.000 1.872 73 A HA -0.149 4.171 4.320 0.000 0.000 0.214 73 A C 2.343 179.882 177.584 -0.076 0.000 1.187 73 A CA 1.525 53.516 52.037 -0.078 0.000 0.614 73 A CB -0.584 18.381 19.000 -0.059 0.000 0.826 73 A HN 0.439 nan 8.150 nan 0.000 0.442 74 R N 0.132 120.565 120.500 -0.113 0.000 2.070 74 R HA -0.075 4.265 4.340 0.000 0.000 0.232 74 R C 1.304 177.556 176.300 -0.080 0.000 1.138 74 R CA 1.691 57.740 56.100 -0.085 0.000 0.936 74 R CB -0.269 29.975 30.300 -0.093 0.000 0.839 74 R HN 0.315 nan 8.270 nan 0.000 0.429 75 K N 0.810 121.142 120.400 -0.114 0.000 3.245 75 K HA -0.045 4.276 4.320 0.000 0.000 0.285 75 K C 0.438 176.994 176.600 -0.073 0.000 1.156 75 K CA 0.298 56.526 56.287 -0.097 0.000 1.162 75 K CB -0.120 32.302 32.500 -0.129 0.000 1.365 75 K HN 0.281 nan 8.250 nan 0.000 0.316 76 M N 0.034 119.610 119.600 -0.040 0.000 2.622 76 M HA 0.128 4.608 4.480 0.000 0.000 0.456 76 M C -1.382 174.920 176.300 0.004 0.000 1.168 76 M CA -0.189 55.111 55.300 0.000 0.000 0.930 76 M CB 0.539 33.164 32.600 0.043 0.000 1.919 76 M HN -0.054 nan 8.290 nan 0.000 0.640 77 K N 0.000 120.393 120.400 -0.011 0.000 2.780 77 K HA 0.000 4.320 4.320 0.000 0.000 0.191 77 K CA 0.000 56.282 56.287 -0.009 0.000 0.838 77 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 77 K HN 0.000 nan 8.250 nan 0.000 0.543