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 1npo_1_A DATA FIRST_RESID 5 DATA SEQUENCE LELRQcLPcG PGGKGRcFGP SIccGDELGc FVGTAEALRc QEENYLPSPc DATA SEQUENCE QSGQKPcGSG GRcAAAGIcc NDEScVTEPE c 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.865 176.870 -0.009 0.000 1.165 5 L CA 0.000 54.837 54.840 -0.006 0.000 0.813 5 L CB 0.000 42.055 42.059 -0.006 0.000 0.961 6 E N 4.096 124.290 120.200 -0.009 0.000 2.026 6 E HA 0.523 4.873 4.350 0.001 0.000 0.253 6 E C -1.052 175.539 176.600 -0.015 0.000 1.056 6 E CA -0.015 56.378 56.400 -0.011 0.000 0.927 6 E CB 0.364 30.059 29.700 -0.009 0.000 1.172 6 E HN 0.420 nan 8.360 nan 0.000 0.445 7 L N 2.659 123.870 121.223 -0.021 0.000 2.352 7 L HA 0.544 4.885 4.340 0.001 0.000 0.269 7 L C 0.594 177.444 176.870 -0.033 0.000 1.034 7 L CA -1.157 53.667 54.840 -0.026 0.000 0.806 7 L CB 1.192 43.231 42.059 -0.032 0.000 1.244 7 L HN 0.391 nan 8.230 nan 0.000 0.447 8 R N 0.880 121.360 120.500 -0.035 0.000 2.531 8 R HA 0.289 4.630 4.340 0.001 0.000 0.273 8 R C -0.617 175.645 176.300 -0.063 0.000 1.070 8 R CA -0.821 55.255 56.100 -0.040 0.000 1.112 8 R CB 0.543 30.825 30.300 -0.031 0.000 1.049 8 R HN 0.443 nan 8.270 nan 0.000 0.508 9 Q N 0.902 120.659 119.800 -0.073 0.000 2.479 9 Q HA 0.033 4.374 4.340 0.001 0.000 0.267 9 Q C -0.000 175.942 176.000 -0.096 0.000 1.071 9 Q CA -0.015 55.721 55.803 -0.111 0.000 0.935 9 Q CB 0.656 29.335 28.738 -0.100 0.000 1.295 9 Q HN 0.616 nan 8.270 nan 0.000 0.476 10 c N 0.665 119.189 118.600 -0.127 0.000 2.411 10 c HA 0.359 4.930 4.570 0.001 0.000 0.358 10 c C 0.918 174.975 174.090 -0.055 0.000 1.349 10 c CA -0.840 55.439 56.329 -0.084 0.000 2.326 10 c CB -0.215 42.238 42.510 -0.094 0.000 2.166 10 c HN 0.673 nan 8.230 nan 0.000 0.609 11 L N 3.466 124.674 121.223 -0.025 0.000 2.593 11 L HA 0.114 4.454 4.340 0.001 0.000 0.287 11 L C -1.593 175.276 176.870 -0.001 0.000 1.243 11 L CA -0.512 54.324 54.840 -0.007 0.000 0.890 11 L CB -0.216 41.848 42.059 0.009 0.000 1.134 11 L HN 0.500 nan 8.230 nan 0.000 0.502 12 P HA 0.226 nan 4.420 nan 0.000 0.274 12 P C -0.809 176.502 177.300 0.019 0.000 1.256 12 P CA -0.450 62.659 63.100 0.015 0.000 0.795 12 P CB 1.389 33.096 31.700 0.011 0.000 1.038 13 c N -3.921 114.694 118.600 0.025 0.000 3.249 13 c HA 0.883 5.453 4.570 0.001 0.000 0.350 13 c C 0.359 174.437 174.090 -0.021 0.000 1.431 13 c CA 0.148 56.480 56.329 0.005 0.000 1.209 13 c CB 0.676 43.200 42.510 0.024 0.000 1.546 13 c HN 1.028 nan 8.230 nan 0.000 0.450 14 G N 0.500 109.239 108.800 -0.103 0.000 2.782 14 G HA2 0.156 4.116 3.960 0.001 0.000 0.228 14 G HA3 0.156 4.116 3.960 0.001 0.000 0.228 14 G C -2.687 172.118 174.900 -0.158 0.000 1.372 14 G CA -0.279 44.683 45.100 -0.231 0.000 0.862 14 G HN 1.239 nan 8.290 nan 0.000 0.547 15 P HA 0.178 nan 4.420 nan 0.000 0.249 15 P C 1.102 178.386 177.300 -0.028 0.000 1.140 15 P CA 2.067 65.119 63.100 -0.080 0.000 0.803 15 P CB -0.467 31.211 31.700 -0.036 0.000 0.745 16 G N 3.510 112.294 108.800 -0.027 0.000 2.225 16 G HA2 -0.166 3.794 3.960 0.001 0.000 0.267 16 G HA3 -0.166 3.794 3.960 0.001 0.000 0.267 16 G C 0.873 175.772 174.900 -0.002 0.000 1.024 16 G CA 0.512 45.606 45.100 -0.009 0.000 0.784 16 G HN 1.016 nan 8.290 nan 0.000 0.507 17 G N -0.817 107.978 108.800 -0.008 0.000 2.233 17 G HA2 -0.373 3.588 3.960 0.001 0.000 0.270 17 G HA3 -0.373 3.588 3.960 0.001 0.000 0.270 17 G C 1.057 175.970 174.900 0.022 0.000 1.011 17 G CA 1.392 46.494 45.100 0.003 0.000 0.762 17 G HN 0.844 nan 8.290 nan 0.000 0.511 18 K N -0.025 120.394 120.400 0.031 0.000 2.504 18 K HA 0.138 4.459 4.320 0.001 0.000 0.195 18 K C 1.559 178.206 176.600 0.078 0.000 1.036 18 K CA 0.664 56.982 56.287 0.051 0.000 0.984 18 K CB 0.163 32.697 32.500 0.057 0.000 0.788 18 K HN 0.477 nan 8.250 nan 0.000 0.488 19 G N 0.402 109.253 108.800 0.086 0.000 2.473 19 G HA2 0.457 4.417 3.960 0.001 0.000 0.321 19 G HA3 0.457 4.417 3.960 0.001 0.000 0.321 19 G C -0.925 174.049 174.900 0.124 0.000 1.200 19 G CA -0.627 44.554 45.100 0.136 0.000 0.963 19 G HN -0.053 nan 8.290 nan 0.000 0.483 20 R N -0.438 120.171 120.500 0.182 0.000 2.514 20 R HA 0.387 4.727 4.340 0.001 0.000 0.301 20 R C -0.434 175.984 176.300 0.197 0.000 0.962 20 R CA -0.831 55.331 56.100 0.104 0.000 0.882 20 R CB 1.046 31.326 30.300 -0.032 0.000 1.143 20 R HN 0.549 nan 8.270 nan 0.000 0.452 21 c N 3.247 121.907 118.600 0.100 0.000 2.634 21 c HA 0.138 4.708 4.570 0.001 0.000 0.418 21 c C 1.358 175.521 174.090 0.121 0.000 1.373 21 c CA -0.143 56.274 56.329 0.148 0.000 1.756 21 c CB -0.977 41.571 42.510 0.062 0.000 2.589 21 c HN 0.677 nan 8.230 nan 0.000 0.602 22 F N 1.312 121.275 119.950 0.022 0.000 2.678 22 F HA 0.411 4.938 4.527 0.001 0.000 0.305 22 F C 1.413 177.216 175.800 0.006 0.000 1.090 22 F CA 0.661 58.669 58.000 0.013 0.000 1.272 22 F CB -0.077 38.932 39.000 0.015 0.000 1.060 22 F HN 0.835 nan 8.300 nan 0.000 0.576 23 G N -1.040 107.864 108.800 0.172 0.000 2.349 23 G HA2 0.254 4.214 3.960 0.001 0.000 0.294 23 G HA3 0.254 4.214 3.960 0.001 0.000 0.294 23 G C -2.406 172.528 174.900 0.056 0.000 1.380 23 G CA -0.764 44.387 45.100 0.085 0.000 0.811 23 G HN -0.326 nan 8.290 nan 0.000 0.519 24 P HA -0.100 nan 4.420 nan 0.000 0.217 24 P C 1.408 178.720 177.300 0.020 0.000 1.148 24 P CA 2.541 65.640 63.100 -0.001 0.000 0.834 24 P CB 0.211 31.897 31.700 -0.023 0.000 0.783 25 S N -3.596 112.127 115.700 0.038 0.000 2.900 25 S HA 0.255 4.726 4.470 0.001 0.000 0.253 25 S C 0.279 174.922 174.600 0.072 0.000 1.029 25 S CA -0.423 57.805 58.200 0.047 0.000 1.096 25 S CB -0.352 62.868 63.200 0.034 0.000 1.067 25 S HN -0.033 nan 8.310 nan 0.000 0.610 26 I N 2.196 122.821 120.570 0.091 0.000 2.359 26 I HA 0.358 4.528 4.170 0.001 0.000 0.284 26 I C -0.638 175.582 176.117 0.171 0.000 1.018 26 I CA -0.713 60.651 61.300 0.107 0.000 1.173 26 I CB 1.337 39.383 38.000 0.077 0.000 1.326 26 I HN 0.261 nan 8.210 nan 0.000 0.462 27 c N 7.618 126.339 118.600 0.202 0.000 2.225 27 c HA 0.581 5.151 4.570 0.001 0.000 0.323 27 c C 0.257 174.539 174.090 0.321 0.000 1.164 27 c CA -0.308 56.177 56.329 0.260 0.000 1.565 27 c CB -0.982 41.648 42.510 0.200 0.000 2.124 27 c HN 0.862 nan 8.230 nan 0.000 0.461 28 c N 4.378 123.127 118.600 0.250 0.000 2.382 28 c HA 0.867 5.438 4.570 0.001 0.000 0.327 28 c C 0.777 174.996 174.090 0.216 0.000 1.250 28 c CA -0.301 56.094 56.329 0.109 0.000 1.707 28 c CB 0.716 43.065 42.510 -0.269 0.000 2.272 28 c HN 1.070 nan 8.230 nan 0.000 0.506 29 G N 1.453 110.350 108.800 0.162 0.000 2.452 29 G HA2 0.411 4.371 3.960 0.001 0.000 0.324 29 G HA3 0.411 4.371 3.960 0.001 0.000 0.324 29 G C 0.190 175.139 174.900 0.083 0.000 1.214 29 G CA -0.110 45.081 45.100 0.151 0.000 0.947 29 G HN 0.749 nan 8.290 nan 0.000 0.478 30 D N 0.542 120.995 120.400 0.087 0.000 2.172 30 D HA -0.179 4.461 4.640 0.001 0.000 0.196 30 D C 1.799 178.117 176.300 0.030 0.000 0.999 30 D CA 1.803 55.836 54.000 0.054 0.000 0.856 30 D CB 0.363 41.199 40.800 0.060 0.000 0.934 30 D HN 0.711 nan 8.370 nan 0.000 0.453 31 E N -1.324 118.900 120.200 0.041 0.000 2.815 31 E HA 0.185 4.535 4.350 0.001 0.000 0.211 31 E C 0.547 177.170 176.600 0.039 0.000 1.004 31 E CA -0.203 56.215 56.400 0.030 0.000 1.173 31 E CB 0.465 30.185 29.700 0.033 0.000 1.163 31 E HN 0.185 nan 8.360 nan 0.000 0.449 32 L N -0.085 121.159 121.223 0.036 0.000 2.688 32 L HA 0.446 4.787 4.340 0.001 0.000 0.216 32 L C 0.933 177.758 176.870 -0.074 0.000 1.036 32 L CA 1.446 56.326 54.840 0.066 0.000 0.906 32 L CB 0.945 43.120 42.059 0.192 0.000 1.501 32 L HN 0.454 nan 8.230 nan 0.000 0.489 33 G N -1.140 107.588 108.800 -0.119 0.000 2.416 33 G HA2 -0.133 3.827 3.960 0.001 0.000 0.203 33 G HA3 -0.133 3.827 3.960 0.001 0.000 0.203 33 G C -1.008 173.701 174.900 -0.319 0.000 1.227 33 G CA -0.419 44.531 45.100 -0.250 0.000 1.041 33 G HN 0.255 nan 8.290 nan 0.000 0.546 34 c N -0.492 117.833 118.600 -0.459 0.000 2.482 34 c HA 0.734 5.304 4.570 0.001 0.000 0.317 34 c C -0.719 173.089 174.090 -0.469 0.000 1.197 34 c CA -0.601 55.523 56.329 -0.341 0.000 1.432 34 c CB 0.487 42.855 42.510 -0.237 0.000 2.062 34 c HN 0.549 nan 8.230 nan 0.000 0.471 35 F N 2.559 122.494 119.950 -0.025 0.000 2.411 35 F HA 0.529 5.056 4.527 0.000 0.000 0.352 35 F C 0.182 175.976 175.800 -0.010 0.000 1.123 35 F CA -0.653 57.340 58.000 -0.011 0.000 1.044 35 F CB 1.254 40.255 39.000 0.002 0.000 1.135 35 F HN 0.170 nan 8.300 nan 0.000 0.461 36 V N 3.247 123.230 119.914 0.114 0.000 2.284 36 V HA 0.500 4.621 4.120 0.001 0.000 0.274 36 V C 0.577 176.712 176.094 0.070 0.000 1.023 36 V CA -0.229 62.110 62.300 0.065 0.000 0.808 36 V CB 0.654 32.484 31.823 0.012 0.000 1.035 36 V HN 1.057 nan 8.190 nan 0.000 0.445 37 G N 3.703 112.549 108.800 0.076 0.000 2.179 37 G HA2 -0.279 3.681 3.960 0.001 0.000 0.260 37 G HA3 -0.279 3.681 3.960 0.001 0.000 0.260 37 G C 0.479 175.418 174.900 0.064 0.000 0.977 37 G CA 0.570 45.704 45.100 0.056 0.000 0.641 37 G HN 0.973 nan 8.290 nan 0.000 0.533 38 T N -2.607 112.008 114.554 0.103 0.000 2.729 38 T HA 0.693 5.044 4.350 0.001 0.000 0.298 38 T C 1.917 176.640 174.700 0.038 0.000 1.013 38 T CA 0.682 62.839 62.100 0.095 0.000 0.957 38 T CB 1.147 70.129 68.868 0.188 0.000 1.130 38 T HN 1.385 nan 8.240 nan 0.000 0.526 39 A N 0.186 123.009 122.820 0.005 0.000 1.933 39 A HA -0.046 4.274 4.320 0.001 0.000 0.218 39 A C 2.128 179.654 177.584 -0.097 0.000 1.175 39 A CA 1.737 53.752 52.037 -0.036 0.000 0.628 39 A CB -1.224 17.751 19.000 -0.040 0.000 0.814 39 A HN 0.900 nan 8.150 nan 0.000 0.444 40 E N -0.161 119.914 120.200 -0.208 0.000 2.396 40 E HA 0.005 4.355 4.350 0.001 0.000 0.200 40 E C 1.560 178.028 176.600 -0.218 0.000 1.023 40 E CA 0.969 57.121 56.400 -0.413 0.000 0.857 40 E CB -0.295 28.657 29.700 -1.247 0.000 0.775 40 E HN 0.603 nan 8.360 nan 0.000 0.525 41 A N -0.064 122.714 122.820 -0.069 0.000 2.387 41 A HA 0.213 4.533 4.320 0.001 0.000 0.234 41 A C 1.639 179.229 177.584 0.010 0.000 1.253 41 A CA -0.293 51.752 52.037 0.013 0.000 0.894 41 A CB -0.284 18.763 19.000 0.078 0.000 0.963 41 A HN 0.275 nan 8.150 nan 0.000 0.508 42 L N -0.554 120.662 121.223 -0.012 0.000 2.012 42 L HA -0.200 4.141 4.340 0.001 0.000 0.210 42 L C 2.565 179.444 176.870 0.015 0.000 1.073 42 L CA 2.058 56.899 54.840 0.002 0.000 0.748 42 L CB -0.189 41.865 42.059 -0.009 0.000 0.891 42 L HN 0.495 nan 8.230 nan 0.000 0.431 43 R N -0.685 119.820 120.500 0.008 0.000 2.200 43 R HA -0.183 4.157 4.340 0.001 0.000 0.234 43 R C 2.103 178.421 176.300 0.029 0.000 1.127 43 R CA 1.746 57.859 56.100 0.021 0.000 0.989 43 R CB -0.626 29.680 30.300 0.011 0.000 0.869 43 R HN 0.524 nan 8.270 nan 0.000 0.459 44 c N -0.139 118.477 118.600 0.027 0.000 2.449 44 c HA 0.029 4.599 4.570 0.001 0.000 0.283 44 c C 2.252 176.345 174.090 0.005 0.000 1.453 44 c CA 0.226 56.571 56.329 0.027 0.000 1.779 44 c CB -0.789 41.749 42.510 0.047 0.000 1.779 44 c HN 0.554 nan 8.230 nan 0.000 0.546 45 Q N 0.813 120.618 119.800 0.008 0.000 2.331 45 Q HA -0.044 4.296 4.340 0.001 0.000 0.203 45 Q C 2.124 178.093 176.000 -0.053 0.000 0.944 45 Q CA 1.007 56.792 55.803 -0.029 0.000 0.892 45 Q CB -0.034 28.707 28.738 0.005 0.000 0.983 45 Q HN 0.628 nan 8.270 nan 0.000 0.482 46 E N 0.126 120.367 120.200 0.068 0.000 2.072 46 E HA -0.186 4.164 4.350 0.001 0.000 0.191 46 E C 1.618 178.283 176.600 0.107 0.000 0.985 46 E CA 0.662 57.184 56.400 0.202 0.000 0.801 46 E CB -0.002 29.802 29.700 0.172 0.000 0.750 46 E HN 0.318 nan 8.360 nan 0.000 0.452 47 E N 1.115 121.328 120.200 0.021 0.000 2.253 47 E HA -0.226 4.124 4.350 0.001 0.000 0.202 47 E C 1.508 178.071 176.600 -0.063 0.000 1.014 47 E CA 0.988 57.383 56.400 -0.008 0.000 0.823 47 E CB -0.365 29.322 29.700 -0.021 0.000 0.736 47 E HN 0.334 nan 8.360 nan 0.000 0.478 48 N N -1.076 117.505 118.700 -0.197 0.000 2.223 48 N HA -0.165 4.575 4.740 0.001 0.000 0.185 48 N C 1.471 176.820 175.510 -0.269 0.000 1.016 48 N CA 0.989 53.855 53.050 -0.306 0.000 0.863 48 N CB -0.093 38.103 38.487 -0.485 0.000 0.983 48 N HN 0.229 nan 8.380 nan 0.000 0.429 49 Y N 0.561 120.862 120.300 0.001 0.000 2.314 49 Y HA 0.108 4.658 4.550 0.000 0.000 0.294 49 Y C 0.467 176.366 175.900 -0.002 0.000 1.119 49 Y CA -0.303 57.797 58.100 -0.001 0.000 1.179 49 Y CB -0.434 38.026 38.460 -0.001 0.000 1.025 49 Y HN -0.030 nan 8.280 nan 0.000 0.541 50 L N 4.216 125.534 121.223 0.159 0.000 2.640 50 L HA -0.084 4.256 4.340 0.001 0.000 0.280 50 L C -1.172 175.728 176.870 0.049 0.000 1.229 50 L CA -1.047 53.841 54.840 0.080 0.000 0.919 50 L CB 0.045 42.134 42.059 0.050 0.000 1.168 50 L HN 0.105 nan 8.230 nan 0.000 0.496 51 P HA -0.000 nan 4.420 nan 0.000 0.245 51 P C -0.051 177.257 177.300 0.013 0.000 1.206 51 P CA 0.155 63.271 63.100 0.027 0.000 0.781 51 P CB 0.286 32.002 31.700 0.027 0.000 0.994 52 S N 1.324 117.030 115.700 0.010 0.000 2.578 52 S HA 0.573 5.043 4.470 0.001 0.000 0.283 52 S C -2.452 172.144 174.600 -0.006 0.000 1.195 52 S CA -1.600 56.601 58.200 0.001 0.000 1.050 52 S CB 0.816 64.016 63.200 -0.000 0.000 1.012 52 S HN -0.037 nan 8.310 nan 0.000 0.511 53 P HA 0.405 nan 4.420 nan 0.000 0.279 53 P C -0.413 176.873 177.300 -0.024 0.000 1.239 53 P CA -0.456 62.635 63.100 -0.016 0.000 0.789 53 P CB 0.356 32.048 31.700 -0.013 0.000 0.933 54 c N 1.117 119.697 118.600 -0.034 0.000 3.080 54 c HA 0.867 5.437 4.570 0.001 0.000 0.307 54 c C -1.050 173.000 174.090 -0.067 0.000 1.311 54 c CA -0.610 55.688 56.329 -0.051 0.000 1.533 54 c CB 1.326 43.802 42.510 -0.057 0.000 1.970 54 c HN 0.701 nan 8.230 nan 0.000 0.467 55 Q N 1.281 121.024 119.800 -0.095 0.000 2.313 55 Q HA 0.603 4.943 4.340 0.001 0.000 0.260 55 Q C -1.281 174.600 176.000 -0.198 0.000 0.972 55 Q CA 0.144 55.877 55.803 -0.118 0.000 0.886 55 Q CB 2.227 30.925 28.738 -0.066 0.000 1.373 55 Q HN 0.962 nan 8.270 nan 0.000 0.416 56 S N 1.560 117.037 115.700 -0.371 0.000 2.565 56 S HA 0.918 5.388 4.470 0.001 0.000 0.290 56 S C -0.359 173.968 174.600 -0.456 0.000 1.150 56 S CA 0.213 58.048 58.200 -0.608 0.000 1.058 56 S CB 1.492 63.892 63.200 -1.333 0.000 1.032 56 S HN 1.119 nan 8.310 nan 0.000 0.510 57 G N 1.788 110.447 108.800 -0.236 0.000 2.880 57 G HA2 -0.166 3.795 3.960 0.001 0.000 0.617 57 G HA3 -0.166 3.795 3.960 0.001 0.000 0.617 57 G C 0.119 175.031 174.900 0.020 0.000 1.493 57 G CA -0.079 45.025 45.100 0.007 0.000 0.916 57 G HN 0.545 nan 8.290 nan 0.000 0.553 58 Q N 0.694 120.523 119.800 0.049 0.000 2.010 58 Q HA 0.313 4.653 4.340 0.001 0.000 0.215 58 Q C 2.195 178.222 176.000 0.046 0.000 0.984 58 Q CA 1.639 57.462 55.803 0.034 0.000 0.853 58 Q CB -0.662 28.092 28.738 0.026 0.000 0.922 58 Q HN 1.555 nan 8.270 nan 0.000 0.478 59 K N 3.670 124.098 120.400 0.047 0.000 2.255 59 K HA 0.102 4.422 4.320 0.001 0.000 0.269 59 K C -2.476 174.151 176.600 0.045 0.000 1.158 59 K CA -0.649 55.661 56.287 0.038 0.000 1.155 59 K CB -1.405 31.114 32.500 0.032 0.000 0.889 59 K HN 0.245 nan 8.250 nan 0.000 0.440 60 P HA 0.224 nan 4.420 nan 0.000 0.271 60 P C -0.347 176.973 177.300 0.032 0.000 1.226 60 P CA -0.539 62.585 63.100 0.040 0.000 0.765 60 P CB 0.252 31.969 31.700 0.028 0.000 0.835 61 c N 2.020 120.642 118.600 0.036 0.000 2.481 61 c HA 0.939 5.509 4.570 0.001 0.000 0.324 61 c C 0.846 174.946 174.090 0.017 0.000 1.170 61 c CA 0.336 56.678 56.329 0.022 0.000 1.361 61 c CB 0.671 43.191 42.510 0.016 0.000 1.977 61 c HN 0.929 nan 8.230 nan 0.000 0.459 62 G N 3.792 112.598 108.800 0.010 0.000 2.509 62 G HA2 -0.181 3.779 3.960 0.001 0.000 0.259 62 G HA3 -0.181 3.779 3.960 0.001 0.000 0.259 62 G C 1.089 175.994 174.900 0.008 0.000 1.169 62 G CA 0.917 46.020 45.100 0.005 0.000 0.953 62 G HN 2.289 nan 8.290 nan 0.000 0.563 63 S N -0.117 115.586 115.700 0.005 0.000 2.448 63 S HA 0.155 4.626 4.470 0.001 0.000 0.247 63 S C 2.229 176.836 174.600 0.012 0.000 1.033 63 S CA 2.390 60.593 58.200 0.006 0.000 1.003 63 S CB -0.279 62.923 63.200 0.003 0.000 0.786 63 S HN 2.734 nan 8.310 nan 0.000 0.495 64 G N -0.640 108.171 108.800 0.018 0.000 3.655 64 G HA2 0.269 4.229 3.960 0.001 0.000 0.219 64 G HA3 0.269 4.229 3.960 0.001 0.000 0.219 64 G C 0.310 175.231 174.900 0.035 0.000 0.933 64 G CA 0.071 45.184 45.100 0.022 0.000 0.856 64 G HN 0.853 nan 8.290 nan 0.000 0.523 65 G N 0.209 109.037 108.800 0.047 0.000 2.773 65 G HA2 0.717 4.677 3.960 0.001 0.000 0.186 65 G HA3 0.717 4.677 3.960 0.001 0.000 0.186 65 G C -0.091 174.861 174.900 0.087 0.000 1.411 65 G CA 0.024 45.173 45.100 0.082 0.000 1.054 65 G HN 0.830 nan 8.290 nan 0.000 0.579 66 R N -2.162 118.423 120.500 0.141 0.000 2.692 66 R HA 0.342 4.682 4.340 0.001 0.000 0.269 66 R C -1.542 174.857 176.300 0.166 0.000 1.030 66 R CA -0.692 55.493 56.100 0.140 0.000 0.882 66 R CB 0.368 30.756 30.300 0.145 0.000 1.250 66 R HN 0.438 nan 8.270 nan 0.000 0.465 67 c N 1.753 120.416 118.600 0.105 0.000 2.601 67 c HA 0.232 4.802 4.570 0.001 0.000 0.405 67 c C 1.764 175.901 174.090 0.079 0.000 1.441 67 c CA 0.569 56.927 56.329 0.048 0.000 1.555 67 c CB -0.593 41.938 42.510 0.036 0.000 2.450 67 c HN 0.887 nan 8.230 nan 0.000 0.614 68 A N 3.029 125.752 122.820 -0.162 0.000 1.942 68 A HA 0.647 4.967 4.320 0.001 0.000 0.209 68 A C 0.995 178.478 177.584 -0.169 0.000 1.214 68 A CA 1.023 52.784 52.037 -0.459 0.000 0.686 68 A CB -0.002 18.149 19.000 -1.415 0.000 0.871 68 A HN 1.078 nan 8.150 nan 0.000 0.460 69 A N -1.738 120.989 122.820 -0.155 0.000 2.569 69 A HA 0.682 5.003 4.320 0.001 0.000 0.290 69 A C 0.112 177.657 177.584 -0.065 0.000 1.136 69 A CA -0.179 51.806 52.037 -0.087 0.000 0.710 69 A CB 0.049 18.974 19.000 -0.124 0.000 1.303 69 A HN 1.550 nan 8.150 nan 0.000 0.413 70 A N -0.041 122.753 122.820 -0.045 0.000 2.519 70 A HA 0.424 4.744 4.320 0.001 0.000 0.275 70 A C 1.707 179.263 177.584 -0.046 0.000 1.082 70 A CA 1.455 53.471 52.037 -0.035 0.000 0.841 70 A CB -1.550 17.432 19.000 -0.030 0.000 0.984 70 A HN 2.824 nan 8.150 nan 0.000 0.531 71 G N 1.698 110.475 108.800 -0.038 0.000 2.189 71 G HA2 -0.240 3.721 3.960 0.001 0.000 0.267 71 G HA3 -0.240 3.721 3.960 0.001 0.000 0.267 71 G C 0.181 175.047 174.900 -0.056 0.000 0.975 71 G CA 0.464 45.540 45.100 -0.040 0.000 0.644 71 G HN 0.895 nan 8.290 nan 0.000 0.537 72 I N 0.087 120.609 120.570 -0.079 0.000 2.428 72 I HA 0.463 4.633 4.170 0.001 0.000 0.296 72 I C 0.370 176.419 176.117 -0.113 0.000 0.985 72 I CA -0.669 60.568 61.300 -0.105 0.000 1.260 72 I CB 1.577 39.489 38.000 -0.147 0.000 1.389 72 I HN 0.163 nan 8.210 nan 0.000 0.484 73 c N 7.023 125.562 118.600 -0.100 0.000 2.321 73 c HA 0.601 5.171 4.570 0.001 0.000 0.323 73 c C 0.086 174.116 174.090 -0.101 0.000 1.191 73 c CA -0.330 55.948 56.329 -0.086 0.000 1.455 73 c CB -0.814 41.672 42.510 -0.040 0.000 2.083 73 c HN 0.884 nan 8.230 nan 0.000 0.442 74 c N 6.700 125.206 118.600 -0.157 0.000 2.411 74 c HA 0.657 5.228 4.570 0.001 0.000 0.330 74 c C 0.490 174.592 174.090 0.020 0.000 1.224 74 c CA -0.598 55.658 56.329 -0.121 0.000 1.770 74 c CB 0.842 43.193 42.510 -0.265 0.000 2.297 74 c HN 0.986 nan 8.230 nan 0.000 0.507 75 N N 1.180 119.906 118.700 0.045 0.000 2.786 75 N HA 0.191 4.931 4.740 0.001 0.000 0.315 75 N C 0.430 176.002 175.510 0.104 0.000 1.359 75 N CA -0.422 52.685 53.050 0.095 0.000 0.846 75 N CB -0.060 38.460 38.487 0.056 0.000 1.117 75 N HN 0.716 nan 8.380 nan 0.000 0.541 76 D N -1.788 118.660 120.400 0.080 0.000 2.324 76 D HA -0.066 4.574 4.640 0.001 0.000 0.235 76 D C 0.025 176.352 176.300 0.046 0.000 1.095 76 D CA 0.413 54.457 54.000 0.072 0.000 0.871 76 D CB -0.225 40.602 40.800 0.045 0.000 0.906 76 D HN 0.900 nan 8.370 nan 0.000 0.522 77 E N -0.671 119.550 120.200 0.035 0.000 2.614 77 E HA 0.049 4.399 4.350 0.001 0.000 0.192 77 E C -0.438 176.167 176.600 0.008 0.000 0.930 77 E CA -0.489 55.922 56.400 0.019 0.000 1.346 77 E CB 0.213 29.920 29.700 0.012 0.000 1.252 77 E HN 0.111 nan 8.360 nan 0.000 0.647 78 S N -0.194 115.508 115.700 0.003 0.000 2.543 78 S HA 0.612 5.082 4.470 0.001 0.000 0.273 78 S C -0.865 173.716 174.600 -0.033 0.000 1.152 78 S CA -0.755 57.438 58.200 -0.013 0.000 0.910 78 S CB 1.429 64.624 63.200 -0.009 0.000 1.105 78 S HN 0.222 nan 8.310 nan 0.000 0.465 79 c N 3.201 121.771 118.600 -0.050 0.000 2.369 79 c HA 0.886 5.457 4.570 0.001 0.000 0.322 79 c C 0.300 174.351 174.090 -0.065 0.000 1.258 79 c CA -0.477 55.804 56.329 -0.080 0.000 1.487 79 c CB 0.409 42.852 42.510 -0.111 0.000 2.165 79 c HN 1.035 nan 8.230 nan 0.000 0.483 80 V N 1.334 121.210 119.914 -0.062 0.000 2.960 80 V HA 0.747 4.868 4.120 0.001 0.000 0.315 80 V C 0.049 176.109 176.094 -0.055 0.000 1.087 80 V CA -0.292 61.979 62.300 -0.050 0.000 0.982 80 V CB 1.458 33.260 31.823 -0.035 0.000 1.039 80 V HN 0.795 nan 8.190 nan 0.000 0.437 81 T N 2.935 117.461 114.554 -0.048 0.000 2.932 81 T HA 0.379 4.730 4.350 0.001 0.000 0.312 81 T C -0.099 174.579 174.700 -0.037 0.000 1.071 81 T CA 0.222 62.294 62.100 -0.046 0.000 1.128 81 T CB 0.176 69.021 68.868 -0.038 0.000 0.984 81 T HN 0.908 nan 8.240 nan 0.000 0.549 82 E N 2.486 122.664 120.200 -0.036 0.000 2.642 82 E HA 0.140 4.490 4.350 0.001 0.000 0.374 82 E C -2.399 174.187 176.600 -0.023 0.000 0.961 82 E CA -1.295 55.089 56.400 -0.027 0.000 0.748 82 E CB 1.720 31.405 29.700 -0.025 0.000 1.516 82 E HN 0.309 nan 8.360 nan 0.000 0.388 83 P HA -0.063 nan 4.420 nan 0.000 0.229 83 P C 0.989 178.282 177.300 -0.012 0.000 1.160 83 P CA 0.368 63.458 63.100 -0.017 0.000 0.777 83 P CB 0.424 32.115 31.700 -0.015 0.000 0.814 84 E N -0.193 120.002 120.200 -0.009 0.000 2.396 84 E HA -0.114 4.236 4.350 0.001 0.000 0.200 84 E C 0.151 176.750 176.600 -0.003 0.000 1.023 84 E CA 0.349 56.746 56.400 -0.005 0.000 0.857 84 E CB -0.129 29.569 29.700 -0.003 0.000 0.775 84 E HN 0.231 nan 8.360 nan 0.000 0.525 85 c N 0.000 118.596 118.600 -0.007 0.000 0.000 85 c HA 0.000 4.570 4.570 0.001 0.000 0.000 85 c CA 0.000 56.325 56.329 -0.006 0.000 0.000 85 c CB 0.000 42.501 42.510 -0.015 0.000 0.000 85 c HN 0.000 nan 8.230 nan 0.000 0.000