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 2z4n_1_W DATA FIRST_RESID 6 DATA SEQUENCE GGSTRNGRDS EAKRLGVKRF GGESVLAGSI IVRQRGTKFH AGANVGCGRD DATA SEQUENCE HTLFAKADGK VKFEVKGPKN RKFISIEAE 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.000 6 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 6 G C 0.000 174.900 174.900 -0.000 0.000 0.000 6 G CA 0.000 45.100 45.100 -0.000 0.000 0.000 7 G N 0.587 109.387 108.800 -0.000 0.000 2.186 7 G HA2 -0.159 3.801 3.960 0.000 0.000 0.266 7 G HA3 -0.159 3.801 3.960 0.000 0.000 0.266 7 G C 0.525 175.425 174.900 -0.000 0.000 0.982 7 G CA 0.927 46.027 45.100 -0.000 0.000 0.670 7 G HN 1.640 nan 8.290 nan 0.000 0.533 8 S N -0.090 115.609 115.700 -0.000 0.000 2.669 8 S HA 0.783 5.253 4.470 0.000 0.000 0.315 8 S C 0.091 174.690 174.600 -0.000 0.000 1.106 8 S CA 0.374 58.574 58.200 -0.000 0.000 1.107 8 S CB 2.324 65.524 63.200 -0.000 0.000 0.990 8 S HN 1.141 nan 8.310 nan 0.000 0.471 9 T N 2.470 117.024 114.554 -0.001 0.000 2.629 9 T HA 0.385 4.735 4.350 0.000 0.000 0.235 9 T C -1.360 173.340 174.700 -0.001 0.000 2.127 9 T CA -0.411 61.689 62.100 -0.001 0.000 0.919 9 T CB -0.367 68.500 68.868 -0.001 0.000 2.313 9 T HN 0.672 nan 8.240 nan 0.000 0.354 10 R N 0.497 120.996 120.500 -0.001 0.000 3.565 10 R HA 0.079 4.419 4.340 0.000 0.000 0.593 10 R C -0.552 175.748 176.300 -0.001 0.000 0.241 10 R CA 1.101 57.200 56.100 -0.001 0.000 1.829 10 R CB -1.230 29.070 30.300 -0.001 0.000 0.936 10 R HN 1.009 nan 8.270 nan 0.000 0.596 11 N N -2.429 116.270 118.700 -0.001 0.000 4.409 11 N HA 0.184 4.924 4.740 0.000 0.000 0.208 11 N C 0.193 175.702 175.510 -0.002 0.000 1.233 11 N CA 0.398 53.447 53.050 -0.001 0.000 0.881 11 N CB 0.632 39.119 38.487 -0.001 0.000 1.507 11 N HN 0.562 nan 8.380 nan 0.000 0.511 12 G N 1.118 109.918 108.800 -0.002 0.000 2.620 12 G HA2 0.224 4.184 3.960 0.000 0.000 0.180 12 G HA3 0.224 4.184 3.960 0.000 0.000 0.180 12 G C 0.450 175.349 174.900 -0.002 0.000 1.545 12 G CA 1.824 46.923 45.100 -0.002 0.000 0.866 12 G HN 0.799 nan 8.290 nan 0.000 0.432 13 R N -3.240 117.258 120.500 -0.002 0.000 4.515 13 R HA 0.175 4.515 4.340 0.000 0.000 0.248 13 R C 0.753 177.051 176.300 -0.003 0.000 0.909 13 R CA 0.187 56.285 56.100 -0.003 0.000 0.654 13 R CB -0.841 29.457 30.300 -0.004 0.000 2.007 13 R HN 0.246 nan 8.270 nan 0.000 0.372 14 D N 0.481 120.879 120.400 -0.004 0.000 2.084 14 D HA 0.033 4.673 4.640 0.000 0.000 0.231 14 D C -0.354 175.944 176.300 -0.003 0.000 1.023 14 D CA 2.577 56.575 54.000 -0.004 0.000 0.934 14 D CB -0.236 40.561 40.800 -0.005 0.000 1.205 14 D HN 0.441 nan 8.370 nan 0.000 0.485 15 S N 0.580 116.277 115.700 -0.005 0.000 3.572 15 S HA -0.160 4.310 4.470 0.000 0.000 0.394 15 S C 0.879 175.477 174.600 -0.003 0.000 0.923 15 S CA 0.369 58.566 58.200 -0.005 0.000 1.291 15 S CB -1.015 62.183 63.200 -0.003 0.000 0.914 15 S HN 0.281 nan 8.310 nan 0.000 0.545 16 E N 1.687 121.885 120.200 -0.004 0.000 2.045 16 E HA -0.153 4.197 4.350 0.000 0.000 0.212 16 E C 1.207 177.807 176.600 0.001 0.000 1.039 16 E CA 1.277 57.676 56.400 -0.002 0.000 0.860 16 E CB -0.970 28.727 29.700 -0.005 0.000 0.776 16 E HN 1.795 nan 8.360 nan 0.000 0.467 17 A N 1.758 124.577 122.820 -0.000 0.000 1.759 17 A HA -0.154 4.166 4.320 0.000 0.000 0.234 17 A C 0.252 177.844 177.584 0.013 0.000 1.288 17 A CA 1.684 53.724 52.037 0.005 0.000 0.717 17 A CB -1.178 17.826 19.000 0.008 0.000 1.193 17 A HN 0.277 nan 8.150 nan 0.000 0.250 18 K N -0.195 120.215 120.400 0.018 0.000 1.994 18 K HA 0.653 4.973 4.320 0.000 0.000 0.249 18 K C -0.900 175.731 176.600 0.052 0.000 0.688 18 K CA -0.626 55.680 56.287 0.033 0.000 0.534 18 K CB 0.490 33.006 32.500 0.026 0.000 1.597 18 K HN 0.515 nan 8.250 nan 0.000 0.464 19 R N 1.415 121.959 120.500 0.072 0.000 2.221 19 R HA 0.434 4.774 4.340 0.000 0.000 0.327 19 R C -0.055 176.288 176.300 0.073 0.000 1.033 19 R CA 0.101 56.272 56.100 0.117 0.000 0.887 19 R CB 0.183 30.581 30.300 0.164 0.000 1.057 19 R HN 0.420 nan 8.270 nan 0.000 0.455 20 L N 0.823 122.065 121.223 0.032 0.000 3.016 20 L HA 0.402 4.742 4.340 0.000 0.000 0.267 20 L C 0.877 177.641 176.870 -0.176 0.000 1.182 20 L CA -0.059 54.750 54.840 -0.052 0.000 0.997 20 L CB 1.100 43.107 42.059 -0.086 0.000 1.354 20 L HN 0.798 nan 8.230 nan 0.000 0.569 21 G N 0.955 109.726 108.800 -0.048 0.000 5.084 21 G HA2 0.282 4.242 3.960 0.000 0.000 0.241 21 G HA3 0.282 4.242 3.960 0.000 0.000 0.241 21 G C 0.228 175.378 174.900 0.416 0.000 0.918 21 G CA -0.167 44.876 45.100 -0.095 0.000 0.754 21 G HN -0.011 nan 8.290 nan 0.000 0.478 22 V N 0.301 120.501 119.914 0.477 0.000 2.717 22 V HA 0.230 4.350 4.120 0.000 0.000 0.302 22 V C 0.801 177.200 176.094 0.509 0.000 1.097 22 V CA -0.127 62.470 62.300 0.495 0.000 1.262 22 V CB -0.664 31.314 31.823 0.258 0.000 0.846 22 V HN 1.399 nan 8.190 nan 0.000 0.485 23 K N 2.117 122.913 120.400 0.660 0.000 2.035 23 K HA -0.288 4.032 4.320 0.000 0.000 0.469 23 K C 0.128 176.917 176.600 0.315 0.000 1.683 23 K CA 1.139 57.706 56.287 0.468 0.000 0.931 23 K CB -0.707 31.923 32.500 0.217 0.000 1.373 23 K HN 1.712 nan 8.250 nan 0.000 0.781 24 R N 0.393 121.003 120.500 0.184 0.000 2.587 24 R HA 0.326 4.666 4.340 0.000 0.000 0.268 24 R C -0.632 175.743 176.300 0.126 0.000 0.978 24 R CA 1.175 57.351 56.100 0.127 0.000 1.097 24 R CB -0.015 30.317 30.300 0.055 0.000 0.917 24 R HN 0.499 nan 8.270 nan 0.000 0.414 25 F N -0.110 119.865 119.950 0.042 0.000 3.090 25 F HA 0.460 4.987 4.527 0.000 0.000 0.324 25 F C 1.364 177.175 175.800 0.019 0.000 1.189 25 F CA -0.170 57.849 58.000 0.032 0.000 0.907 25 F CB 0.822 39.842 39.000 0.034 0.000 1.445 25 F HN 0.535 nan 8.300 nan 0.000 0.500 26 G N 0.172 109.267 108.800 0.491 0.000 2.448 26 G HA2 0.171 4.131 3.960 0.000 0.000 0.219 26 G HA3 0.171 4.131 3.960 0.000 0.000 0.219 26 G C 0.959 175.944 174.900 0.142 0.000 1.127 26 G CA 0.463 45.702 45.100 0.232 0.000 0.766 26 G HN 1.631 nan 8.290 nan 0.000 0.552 27 G N 0.365 109.246 108.800 0.135 0.000 2.357 27 G HA2 -0.222 3.738 3.960 0.000 0.000 0.282 27 G HA3 -0.222 3.738 3.960 0.000 0.000 0.282 27 G C 0.262 175.173 174.900 0.017 0.000 0.910 27 G CA 0.740 45.869 45.100 0.048 0.000 1.267 27 G HN 0.626 nan 8.290 nan 0.000 0.476 28 E N 0.076 120.269 120.200 -0.011 0.000 2.563 28 E HA 0.331 4.681 4.350 0.000 0.000 0.260 28 E C 2.020 178.606 176.600 -0.024 0.000 1.391 28 E CA 0.387 56.779 56.400 -0.014 0.000 1.079 28 E CB -0.056 29.625 29.700 -0.031 0.000 0.984 28 E HN 0.199 nan 8.360 nan 0.000 0.563 29 S N -1.217 114.474 115.700 -0.016 0.000 2.444 29 S HA -0.116 4.354 4.470 0.000 0.000 0.244 29 S C 0.372 174.947 174.600 -0.040 0.000 1.025 29 S CA 1.054 59.254 58.200 -0.001 0.000 0.995 29 S CB -0.258 62.946 63.200 0.008 0.000 0.781 29 S HN 0.412 nan 8.310 nan 0.000 0.496 30 V N 0.683 120.519 119.914 -0.130 0.000 3.678 30 V HA 0.197 4.317 4.120 0.000 0.000 0.238 30 V C -0.362 175.556 176.094 -0.293 0.000 1.328 30 V CA -0.535 61.577 62.300 -0.313 0.000 1.037 30 V CB -0.174 31.319 31.823 -0.550 0.000 0.979 30 V HN 0.235 nan 8.190 nan 0.000 0.487 31 L N 4.838 125.912 121.223 -0.249 0.000 2.496 31 L HA 0.796 5.136 4.340 0.000 0.000 0.189 31 L C 1.772 178.504 176.870 -0.230 0.000 1.308 31 L CA 1.096 55.805 54.840 -0.219 0.000 0.912 31 L CB -0.328 41.605 42.059 -0.211 0.000 1.148 31 L HN 0.792 nan 8.230 nan 0.000 0.537 32 A N -2.150 120.552 122.820 -0.197 0.000 1.920 32 A HA 0.308 4.628 4.320 0.000 0.000 0.204 32 A C 1.483 179.002 177.584 -0.108 0.000 1.850 32 A CA 0.780 52.727 52.037 -0.151 0.000 1.593 32 A CB -0.763 18.163 19.000 -0.124 0.000 1.470 32 A HN 0.645 nan 8.150 nan 0.000 0.377 33 G N -0.742 107.991 108.800 -0.113 0.000 2.284 33 G HA2 -0.074 3.886 3.960 0.000 0.000 0.268 33 G HA3 -0.074 3.886 3.960 0.000 0.000 0.268 33 G C 0.491 175.387 174.900 -0.006 0.000 0.980 33 G CA 1.651 46.709 45.100 -0.072 0.000 0.631 33 G HN 2.270 nan 8.290 nan 0.000 0.548 34 S N -1.643 114.051 115.700 -0.010 0.000 2.365 34 S HA 0.292 4.762 4.470 0.000 0.000 0.319 34 S C -0.068 174.538 174.600 0.010 0.000 0.851 34 S CA 0.274 58.494 58.200 0.033 0.000 0.875 34 S CB 0.020 63.257 63.200 0.063 0.000 1.190 34 S HN 1.120 nan 8.310 nan 0.000 0.448 35 I N 5.513 126.087 120.570 0.008 0.000 3.928 35 I HA 0.440 4.610 4.170 0.000 0.000 0.335 35 I C 0.020 176.146 176.117 0.016 0.000 1.325 35 I CA -0.354 60.947 61.300 0.001 0.000 1.107 35 I CB 0.038 38.029 38.000 -0.015 0.000 1.014 35 I HN 0.710 nan 8.210 nan 0.000 0.400 36 I N 2.761 123.345 120.570 0.023 0.000 3.269 36 I HA -0.130 4.040 4.170 0.000 0.000 0.290 36 I C 0.559 176.692 176.117 0.028 0.000 1.217 36 I CA 0.127 61.440 61.300 0.022 0.000 1.384 36 I CB -0.661 37.352 38.000 0.022 0.000 1.476 36 I HN -0.013 nan 8.210 nan 0.000 0.566 37 V N 7.158 127.095 119.914 0.038 0.000 3.697 37 V HA 0.245 4.365 4.120 0.000 0.000 0.285 37 V C 1.413 177.559 176.094 0.086 0.000 1.041 37 V CA -0.406 61.943 62.300 0.081 0.000 1.045 37 V CB 0.734 32.587 31.823 0.051 0.000 1.227 37 V HN 0.923 nan 8.190 nan 0.000 0.448 38 R N -1.369 119.249 120.500 0.196 0.000 2.248 38 R HA -0.208 4.132 4.340 0.000 0.000 0.154 38 R C 0.980 177.212 176.300 -0.114 0.000 0.881 38 R CA 1.880 58.044 56.100 0.107 0.000 1.877 38 R CB -1.957 28.358 30.300 0.026 0.000 0.832 38 R HN 0.960 nan 8.270 nan 0.000 0.665 39 Q N 2.393 122.107 119.800 -0.143 0.000 2.471 39 Q HA 0.228 4.568 4.340 0.000 0.000 0.223 39 Q C 0.366 176.067 176.000 -0.499 0.000 1.045 39 Q CA 0.406 56.052 55.803 -0.261 0.000 0.956 39 Q CB 0.936 29.586 28.738 -0.147 0.000 1.249 39 Q HN 0.391 nan 8.270 nan 0.000 0.549 40 R N 0.426 120.617 120.500 -0.514 0.000 2.570 40 R HA 0.110 4.450 4.340 0.000 0.000 0.203 40 R C 1.168 176.822 176.300 -1.077 0.000 0.968 40 R CA 0.828 56.503 56.100 -0.709 0.000 1.514 40 R CB 0.056 29.941 30.300 -0.693 0.000 1.719 40 R HN 0.789 nan 8.270 nan 0.000 0.503 41 G N -0.427 107.997 108.800 -0.627 0.000 2.724 41 G HA2 -0.046 3.914 3.960 0.000 0.000 0.205 41 G HA3 -0.046 3.914 3.960 0.000 0.000 0.205 41 G C 1.056 175.883 174.900 -0.123 0.000 1.112 41 G CA 0.509 45.405 45.100 -0.341 0.000 0.793 41 G HN 0.097 nan 8.290 nan 0.000 0.526 42 T N 0.970 115.447 114.554 -0.128 0.000 2.929 42 T HA 0.056 4.406 4.350 0.000 0.000 0.271 42 T C 0.516 175.209 174.700 -0.011 0.000 1.085 42 T CA 0.948 63.023 62.100 -0.041 0.000 1.125 42 T CB 0.016 68.861 68.868 -0.038 0.000 0.874 42 T HN 0.018 nan 8.240 nan 0.000 0.494 43 K N 0.826 121.175 120.400 -0.086 0.000 2.793 43 K HA 0.288 4.608 4.320 0.000 0.000 0.269 43 K C -1.634 174.881 176.600 -0.142 0.000 1.124 43 K CA -0.420 55.847 56.287 -0.034 0.000 1.074 43 K CB 0.637 33.148 32.500 0.017 0.000 1.322 43 K HN 0.091 nan 8.250 nan 0.000 0.532 44 F N 3.853 123.634 119.950 -0.281 0.000 2.396 44 F HA 0.147 4.674 4.527 0.000 0.000 0.343 44 F C 1.454 177.146 175.800 -0.179 0.000 1.104 44 F CA -0.286 57.427 58.000 -0.479 0.000 1.161 44 F CB 0.650 38.703 39.000 -1.580 0.000 1.146 44 F HN 0.348 nan 8.300 nan 0.000 0.522 45 H N 2.542 121.734 119.070 0.203 0.000 2.964 45 H HA 0.579 5.135 4.556 0.000 0.000 0.328 45 H C -0.402 175.178 175.328 0.419 0.000 1.030 45 H CA -0.221 55.976 56.048 0.249 0.000 1.445 45 H CB -0.080 29.795 29.762 0.189 0.000 1.449 45 H HN 0.715 nan 8.280 nan 0.000 0.581 46 A N 1.718 124.732 122.820 0.323 0.000 2.515 46 A HA 0.628 4.948 4.320 0.000 0.000 0.292 46 A C 0.270 177.929 177.584 0.125 0.000 1.065 46 A CA 0.022 52.191 52.037 0.220 0.000 0.641 46 A CB 0.702 19.869 19.000 0.278 0.000 1.306 46 A HN 1.676 nan 8.150 nan 0.000 0.441 47 G N -1.150 107.683 108.800 0.055 0.000 2.693 47 G HA2 0.302 4.262 3.960 0.000 0.000 0.226 47 G HA3 0.302 4.262 3.960 0.000 0.000 0.226 47 G C 1.161 176.089 174.900 0.046 0.000 1.354 47 G CA 1.072 46.194 45.100 0.038 0.000 0.873 47 G HN 2.398 nan 8.290 nan 0.000 0.562 48 A N 0.125 122.971 122.820 0.042 0.000 2.131 48 A HA 0.072 4.392 4.320 0.000 0.000 0.220 48 A C 1.391 179.016 177.584 0.067 0.000 1.158 48 A CA 2.266 54.330 52.037 0.045 0.000 0.665 48 A CB -0.679 18.347 19.000 0.042 0.000 0.795 48 A HN 1.628 nan 8.150 nan 0.000 0.460 49 N N -1.446 117.308 118.700 0.090 0.000 2.563 49 N HA 0.505 5.245 4.740 0.000 0.000 0.288 49 N C 0.179 175.772 175.510 0.138 0.000 1.246 49 N CA 0.371 53.505 53.050 0.141 0.000 0.946 49 N CB 1.959 40.547 38.487 0.168 0.000 1.213 49 N HN 0.410 nan 8.380 nan 0.000 0.578 50 V N -4.950 115.063 119.914 0.165 0.000 6.663 50 V HA 0.347 4.467 4.120 0.000 0.000 0.060 50 V C 1.496 177.669 176.094 0.132 0.000 0.827 50 V CA 0.311 62.707 62.300 0.161 0.000 0.855 50 V CB -1.393 30.489 31.823 0.099 0.000 1.522 50 V HN 0.889 nan 8.190 nan 0.000 0.668 51 G N 0.215 108.953 108.800 -0.103 0.000 4.230 51 G HA2 -0.396 3.564 3.960 0.000 0.000 0.340 51 G HA3 -0.396 3.564 3.960 0.000 0.000 0.340 51 G C 1.706 176.590 174.900 -0.026 0.000 1.315 51 G CA 2.510 47.518 45.100 -0.154 0.000 1.033 51 G HN 2.595 nan 8.290 nan 0.000 0.741 52 C N 1.703 121.053 119.300 0.083 0.000 4.234 52 C HA 0.173 4.633 4.460 0.000 0.000 0.308 52 C C 1.600 176.581 174.990 -0.015 0.000 1.286 52 C CA 0.561 59.577 59.018 -0.002 0.000 2.102 52 C CB -2.131 25.488 27.740 -0.201 0.000 1.311 52 C HN 2.514 nan 8.230 nan 0.000 0.689 53 G N 2.190 111.016 108.800 0.043 0.000 2.846 53 G HA2 0.214 4.174 3.960 0.000 0.000 0.257 53 G HA3 0.214 4.174 3.960 0.000 0.000 0.257 53 G C 0.848 175.700 174.900 -0.079 0.000 1.253 53 G CA 0.254 45.357 45.100 0.005 0.000 0.918 53 G HN 0.976 nan 8.290 nan 0.000 0.597 54 R N 0.175 120.615 120.500 -0.101 0.000 2.136 54 R HA -0.158 4.182 4.340 0.000 0.000 0.242 54 R C 1.801 177.898 176.300 -0.338 0.000 1.131 54 R CA 1.817 57.809 56.100 -0.179 0.000 0.937 54 R CB -0.425 29.801 30.300 -0.122 0.000 0.863 54 R HN 0.695 nan 8.270 nan 0.000 0.435 55 D N 0.625 120.888 120.400 -0.229 0.000 2.396 55 D HA -0.113 4.527 4.640 0.000 0.000 0.255 55 D C -0.140 176.061 176.300 -0.165 0.000 1.224 55 D CA 0.213 54.074 54.000 -0.233 0.000 0.894 55 D CB -0.486 40.255 40.800 -0.100 0.000 0.939 55 D HN 0.378 nan 8.370 nan 0.000 0.506 56 H N -2.088 116.950 119.070 -0.053 0.000 3.580 56 H HA -0.184 4.372 4.556 0.000 0.000 0.224 56 H C -0.194 175.101 175.328 -0.055 0.000 1.047 56 H CA 1.333 57.336 56.048 -0.075 0.000 1.204 56 H CB -2.572 27.135 29.762 -0.090 0.000 1.193 56 H HN 0.262 nan 8.280 nan 0.000 0.319 57 T N 3.379 117.960 114.554 0.045 0.000 2.758 57 T HA 0.175 4.525 4.350 0.000 0.000 0.281 57 T C 1.380 176.106 174.700 0.044 0.000 0.963 57 T CA -0.278 61.839 62.100 0.028 0.000 1.201 57 T CB 0.293 69.160 68.868 -0.002 0.000 0.906 57 T HN 0.154 nan 8.240 nan 0.000 0.528 58 L N 5.013 126.260 121.223 0.041 0.000 2.615 58 L HA 0.070 4.410 4.340 0.000 0.000 0.271 58 L C 1.460 178.380 176.870 0.083 0.000 1.183 58 L CA -0.317 54.565 54.840 0.070 0.000 0.933 58 L CB -0.172 41.912 42.059 0.041 0.000 1.199 58 L HN 0.627 nan 8.230 nan 0.000 0.487 59 F N 4.369 124.313 119.950 -0.010 0.000 2.048 59 F HA -0.049 4.478 4.527 0.000 0.000 0.305 59 F C 1.157 176.946 175.800 -0.018 0.000 1.337 59 F CA 1.456 59.448 58.000 -0.014 0.000 1.214 59 F CB 0.089 39.087 39.000 -0.003 0.000 0.928 59 F HN 0.606 nan 8.300 nan 0.000 0.546 60 A N 0.235 123.231 122.820 0.293 0.000 3.087 60 A HA 0.106 4.426 4.320 0.000 0.000 0.474 60 A C 0.201 177.919 177.584 0.225 0.000 0.675 60 A CA -0.008 52.106 52.037 0.128 0.000 1.004 60 A CB -1.816 17.133 19.000 -0.084 0.000 2.624 60 A HN 0.473 nan 8.150 nan 0.000 0.584 61 K N 1.517 122.191 120.400 0.456 0.000 3.065 61 K HA 0.690 5.010 4.320 0.000 0.000 0.355 61 K C 1.492 178.202 176.600 0.182 0.000 1.026 61 K CA 0.578 57.104 56.287 0.399 0.000 1.177 61 K CB -0.161 32.476 32.500 0.228 0.000 1.076 61 K HN 2.069 nan 8.250 nan 0.000 0.456 62 A N 1.845 124.744 122.820 0.131 0.000 2.630 62 A HA -0.142 4.178 4.320 0.000 0.000 0.231 62 A C -0.450 177.171 177.584 0.062 0.000 1.023 62 A CA 0.541 52.626 52.037 0.080 0.000 0.773 62 A CB -0.702 18.334 19.000 0.060 0.000 0.923 62 A HN 0.497 nan 8.150 nan 0.000 0.497 63 D N 0.715 121.144 120.400 0.047 0.000 2.364 63 D HA 0.412 5.052 4.640 0.000 0.000 0.236 63 D C 0.807 177.132 176.300 0.042 0.000 1.221 63 D CA 1.723 55.746 54.000 0.039 0.000 0.891 63 D CB 0.628 41.448 40.800 0.034 0.000 1.190 63 D HN 1.167 nan 8.370 nan 0.000 0.449 64 G N 0.025 108.853 108.800 0.047 0.000 2.334 64 G HA2 0.050 4.010 3.960 0.000 0.000 0.249 64 G HA3 0.050 4.010 3.960 0.000 0.000 0.249 64 G C -1.272 173.665 174.900 0.062 0.000 1.327 64 G CA -0.821 44.308 45.100 0.048 0.000 0.979 64 G HN 0.397 nan 8.290 nan 0.000 0.471 65 K N -0.735 119.700 120.400 0.058 0.000 2.123 65 K HA 0.714 5.034 4.320 0.000 0.000 0.248 65 K C -0.340 176.302 176.600 0.071 0.000 0.969 65 K CA -0.705 55.626 56.287 0.072 0.000 0.882 65 K CB 2.226 34.761 32.500 0.058 0.000 1.080 65 K HN 0.361 nan 8.250 nan 0.000 0.441 66 V N 2.324 122.294 119.914 0.094 0.000 2.532 66 V HA 0.169 4.289 4.120 0.000 0.000 0.295 66 V C 0.683 176.826 176.094 0.083 0.000 1.041 66 V CA -0.392 61.944 62.300 0.060 0.000 0.926 66 V CB 1.509 33.383 31.823 0.086 0.000 0.992 66 V HN 0.748 nan 8.190 nan 0.000 0.457 67 K N 2.571 122.992 120.400 0.036 0.000 2.274 67 K HA 0.371 4.691 4.320 0.000 0.000 0.219 67 K C -0.208 176.542 176.600 0.249 0.000 1.058 67 K CA 0.258 56.611 56.287 0.109 0.000 0.920 67 K CB 0.023 32.566 32.500 0.071 0.000 1.124 67 K HN 0.377 nan 8.250 nan 0.000 0.464 68 F N 1.377 121.380 119.950 0.088 0.000 2.444 68 F HA -0.183 4.344 4.527 0.000 0.000 0.447 68 F C -0.137 175.716 175.800 0.088 0.000 1.176 68 F CA 0.291 58.345 58.000 0.091 0.000 1.427 68 F CB -1.272 37.773 39.000 0.075 0.000 2.142 68 F HN 0.229 nan 8.300 nan 0.000 0.763 69 E N -0.038 120.314 120.200 0.253 0.000 3.601 69 E HA 0.614 4.964 4.350 0.000 0.000 0.273 69 E C 0.699 177.421 176.600 0.203 0.000 1.368 69 E CA -0.005 56.507 56.400 0.188 0.000 1.286 69 E CB 1.255 31.030 29.700 0.125 0.000 1.383 69 E HN 0.239 nan 8.360 nan 0.000 0.746 70 V N -0.416 119.592 119.914 0.156 0.000 3.363 70 V HA 0.071 4.191 4.120 0.000 0.000 0.270 70 V C -0.778 175.393 176.094 0.129 0.000 1.667 70 V CA -0.051 62.341 62.300 0.153 0.000 1.034 70 V CB 0.473 32.356 31.823 0.100 0.000 0.857 70 V HN 0.334 nan 8.190 nan 0.000 0.410 71 K N 2.132 122.567 120.400 0.058 0.000 2.511 71 K HA 0.443 4.763 4.320 0.000 0.000 0.277 71 K C 0.221 176.784 176.600 -0.062 0.000 1.025 71 K CA 1.731 57.994 56.287 -0.040 0.000 1.112 71 K CB -0.107 32.312 32.500 -0.134 0.000 0.859 71 K HN 0.881 nan 8.250 nan 0.000 0.485 72 G N 3.880 112.652 108.800 -0.047 0.000 2.542 72 G HA2 0.013 3.973 3.960 0.000 0.000 0.391 72 G HA3 0.013 3.973 3.960 0.000 0.000 0.391 72 G C -2.984 171.928 174.900 0.019 0.000 1.551 72 G CA -1.391 43.696 45.100 -0.021 0.000 0.946 72 G HN 0.330 nan 8.290 nan 0.000 0.662 73 P HA 0.154 nan 4.420 nan 0.000 0.253 73 P C 0.180 177.491 177.300 0.018 0.000 1.159 73 P CA 0.682 63.782 63.100 0.000 0.000 0.779 73 P CB 0.413 32.106 31.700 -0.012 0.000 0.745 74 K N 3.346 123.760 120.400 0.023 0.000 6.451 74 K HA -0.221 4.099 4.320 0.000 0.000 0.695 74 K C 0.645 177.274 176.600 0.047 0.000 1.739 74 K CA 0.858 57.163 56.287 0.030 0.000 1.661 74 K CB -1.458 31.057 32.500 0.025 0.000 1.886 74 K HN 0.862 nan 8.250 nan 0.000 0.334 75 N N 1.079 119.810 118.700 0.053 0.000 1.194 75 N HA -0.342 4.398 4.740 0.000 0.000 0.131 75 N C -1.267 174.308 175.510 0.109 0.000 0.688 75 N CA 2.013 55.105 53.050 0.071 0.000 0.927 75 N CB -0.210 38.314 38.487 0.061 0.000 1.224 75 N HN 0.778 nan 8.380 nan 0.000 0.529 76 R N -0.311 120.258 120.500 0.114 0.000 1.955 76 R HA -0.128 4.212 4.340 0.000 0.000 0.380 76 R C 0.179 176.608 176.300 0.215 0.000 1.164 76 R CA 0.792 56.975 56.100 0.138 0.000 0.888 76 R CB -0.873 29.543 30.300 0.194 0.000 2.758 76 R HN 0.529 nan 8.270 nan 0.000 0.488 77 K N 1.799 122.286 120.400 0.145 0.000 1.969 77 K HA 0.046 4.366 4.320 0.000 0.000 0.223 77 K C 0.203 176.995 176.600 0.320 0.000 1.048 77 K CA 1.763 58.168 56.287 0.197 0.000 0.983 77 K CB -0.218 32.379 32.500 0.162 0.000 0.738 77 K HN 0.486 nan 8.250 nan 0.000 0.446 78 F N -1.128 118.936 119.950 0.189 0.000 2.155 78 F HA -0.158 4.369 4.527 0.000 0.000 0.483 78 F C -0.483 175.358 175.800 0.070 0.000 1.244 78 F CA -0.100 57.978 58.000 0.130 0.000 1.560 78 F CB -1.110 37.920 39.000 0.049 0.000 2.469 78 F HN 0.022 nan 8.300 nan 0.000 0.732 79 I N 4.051 124.726 120.570 0.175 0.000 2.321 79 I HA 0.458 4.628 4.170 0.000 0.000 0.291 79 I C 0.221 176.353 176.117 0.025 0.000 0.998 79 I CA -0.235 61.041 61.300 -0.040 0.000 1.227 79 I CB 1.325 39.166 38.000 -0.265 0.000 1.368 79 I HN 0.495 nan 8.210 nan 0.000 0.466 80 S N 7.151 122.854 115.700 0.004 0.000 2.600 80 S HA 0.829 5.299 4.470 0.000 0.000 0.300 80 S C -0.475 174.127 174.600 0.004 0.000 1.087 80 S CA -0.846 57.371 58.200 0.029 0.000 0.965 80 S CB 2.421 65.644 63.200 0.038 0.000 1.089 80 S HN 0.571 nan 8.310 nan 0.000 0.496 81 I N -1.088 119.497 120.570 0.025 0.000 2.503 81 I HA 0.573 4.743 4.170 0.000 0.000 0.282 81 I C -0.392 175.746 176.117 0.035 0.000 1.059 81 I CA -0.859 60.458 61.300 0.028 0.000 1.081 81 I CB 1.334 39.353 38.000 0.031 0.000 1.210 81 I HN 0.815 nan 8.210 nan 0.000 0.450 82 E N 5.475 125.695 120.200 0.034 0.000 2.385 82 E HA 0.747 5.097 4.350 0.000 0.000 0.254 82 E C -0.080 176.540 176.600 0.034 0.000 1.228 82 E CA -1.050 55.368 56.400 0.031 0.000 0.956 82 E CB 0.695 30.412 29.700 0.027 0.000 1.116 82 E HN 0.729 nan 8.360 nan 0.000 0.507 83 A N 0.420 123.258 122.820 0.029 0.000 2.316 83 A HA 0.374 4.694 4.320 0.000 0.000 0.284 83 A C -0.207 177.394 177.584 0.029 0.000 1.115 83 A CA -0.479 51.575 52.037 0.030 0.000 0.812 83 A CB 0.285 19.299 19.000 0.025 0.000 1.064 83 A HN 0.718 nan 8.150 nan 0.000 0.489 84 E N 0.000 120.218 120.200 0.030 0.000 2.725 84 E HA 0.000 4.350 4.350 0.000 0.000 0.291 84 E CA 0.000 56.417 56.400 0.028 0.000 0.976 84 E CB 0.000 29.720 29.700 0.034 0.000 0.812 84 E HN 0.000 nan 8.360 nan 0.000 0.440