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 3eec_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRL 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 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.236 176.300 -0.106 0.000 0.000 1 M CA 0.000 55.250 55.300 -0.083 0.000 0.000 1 M CB 0.000 32.548 32.600 -0.087 0.000 0.000 2 Q N 2.134 121.841 119.800 -0.155 0.000 2.391 2 Q HA 0.782 5.122 4.340 0.000 0.000 0.279 2 Q C -1.982 173.805 176.000 -0.356 0.000 1.028 2 Q CA -0.730 54.934 55.803 -0.230 0.000 0.836 2 Q CB 2.787 31.387 28.738 -0.230 0.000 1.414 2 Q HN 0.713 nan 8.270 nan 0.000 0.397 3 I N -1.981 118.340 120.570 -0.415 0.000 3.343 3 I HA 0.696 4.867 4.170 0.000 0.000 0.315 3 I C -1.412 174.338 176.117 -0.611 0.000 1.153 3 I CA -1.267 59.732 61.300 -0.502 0.000 0.952 3 I CB 2.055 39.901 38.000 -0.257 0.000 1.287 3 I HN 0.518 nan 8.210 nan 0.000 0.472 4 F N 1.008 120.941 119.950 -0.027 0.000 2.546 4 F HA 0.755 5.282 4.527 0.000 0.000 0.320 4 F C -0.335 175.444 175.800 -0.034 0.000 1.076 4 F CA -1.048 56.939 58.000 -0.021 0.000 0.928 4 F CB 2.233 41.227 39.000 -0.010 0.000 1.189 4 F HN 0.111 nan 8.300 nan 0.000 0.465 5 V N 1.516 121.538 119.914 0.180 0.000 2.864 5 V HA 0.554 4.675 4.120 0.000 0.000 0.314 5 V C -0.614 175.542 176.094 0.104 0.000 1.073 5 V CA -1.196 61.157 62.300 0.089 0.000 0.956 5 V CB 2.162 34.020 31.823 0.057 0.000 1.023 5 V HN 0.659 nan 8.190 nan 0.000 0.435 6 K N 0.902 121.366 120.400 0.106 0.000 2.371 6 K HA 0.731 5.051 4.320 0.000 0.000 0.251 6 K C -1.111 175.563 176.600 0.124 0.000 0.934 6 K CA -0.600 55.776 56.287 0.147 0.000 0.798 6 K CB 2.432 35.110 32.500 0.297 0.000 1.204 6 K HN 0.808 nan 8.250 nan 0.000 0.427 7 T N 2.607 117.212 114.554 0.084 0.000 2.829 7 T HA 0.255 4.605 4.350 0.000 0.000 0.280 7 T C 1.599 176.322 174.700 0.038 0.000 0.999 7 T CA -0.679 61.454 62.100 0.055 0.000 0.983 7 T CB 1.095 69.985 68.868 0.037 0.000 0.968 7 T HN 0.447 nan 8.240 nan 0.000 0.446 8 L N 1.746 122.982 121.223 0.022 0.000 2.089 8 L HA -0.143 4.198 4.340 0.000 0.000 0.213 8 L C 2.861 179.732 176.870 0.001 0.000 1.079 8 L CA 1.618 56.459 54.840 0.001 0.000 0.758 8 L CB -1.062 40.994 42.059 -0.005 0.000 0.891 8 L HN 0.860 nan 8.230 nan 0.000 0.433 9 T N -2.585 111.973 114.554 0.007 0.000 3.320 9 T HA 0.104 4.454 4.350 0.000 0.000 0.262 9 T C 1.505 176.208 174.700 0.005 0.000 1.187 9 T CA 0.714 62.817 62.100 0.005 0.000 1.038 9 T CB -0.293 68.580 68.868 0.008 0.000 0.939 9 T HN 0.644 nan 8.240 nan 0.000 0.550 10 G N 1.656 110.460 108.800 0.007 0.000 2.640 10 G HA2 -0.372 3.589 3.960 0.000 0.000 0.226 10 G HA3 -0.372 3.589 3.960 0.000 0.000 0.226 10 G C 0.207 175.115 174.900 0.014 0.000 1.222 10 G CA 0.228 45.332 45.100 0.006 0.000 0.729 10 G HN 0.903 nan 8.290 nan 0.000 0.516 11 K N 2.423 122.832 120.400 0.015 0.000 2.359 11 K HA 0.097 4.417 4.320 0.000 0.000 0.256 11 K C -0.605 176.013 176.600 0.030 0.000 1.194 11 K CA 1.269 57.567 56.287 0.018 0.000 1.234 11 K CB -0.508 32.004 32.500 0.020 0.000 0.776 11 K HN 0.294 nan 8.250 nan 0.000 0.504 12 T N 6.664 121.231 114.554 0.021 0.000 2.770 12 T HA 0.350 4.700 4.350 0.000 0.000 0.297 12 T C 0.108 174.837 174.700 0.049 0.000 0.997 12 T CA -0.707 61.410 62.100 0.029 0.000 0.949 12 T CB 0.128 68.983 68.868 -0.022 0.000 0.941 12 T HN 0.580 nan 8.240 nan 0.000 0.457 13 I N 1.072 121.692 120.570 0.084 0.000 2.707 13 I HA 0.832 5.002 4.170 0.000 0.000 0.309 13 I C 0.471 176.695 176.117 0.179 0.000 1.001 13 I CA -0.902 60.457 61.300 0.099 0.000 1.129 13 I CB 2.018 40.057 38.000 0.065 0.000 1.308 13 I HN 0.526 nan 8.210 nan 0.000 0.466 14 T N 2.020 116.678 114.554 0.174 0.000 2.910 14 T HA 0.778 5.128 4.350 0.000 0.000 0.279 14 T C -0.679 174.045 174.700 0.040 0.000 0.989 14 T CA -0.622 61.589 62.100 0.184 0.000 0.968 14 T CB 1.793 70.791 68.868 0.217 0.000 1.135 14 T HN 0.593 nan 8.240 nan 0.000 0.562 15 L N 0.136 121.330 121.223 -0.048 0.000 2.540 15 L HA 0.663 5.003 4.340 0.000 0.000 0.256 15 L C -1.184 175.635 176.870 -0.086 0.000 1.001 15 L CA -0.617 54.192 54.840 -0.051 0.000 0.843 15 L CB 2.375 44.404 42.059 -0.050 0.000 1.436 15 L HN 0.978 nan 8.230 nan 0.000 0.410 16 E N 0.991 121.153 120.200 -0.062 0.000 2.179 16 E HA 0.747 5.097 4.350 0.000 0.000 0.275 16 E C -1.370 175.191 176.600 -0.065 0.000 0.945 16 E CA -0.475 55.884 56.400 -0.068 0.000 0.792 16 E CB 1.588 31.260 29.700 -0.047 0.000 1.125 16 E HN 0.504 nan 8.360 nan 0.000 0.397 17 V N -0.074 119.795 119.914 -0.075 0.000 3.206 17 V HA 0.656 4.776 4.120 0.000 0.000 0.305 17 V C -0.919 175.137 176.094 -0.063 0.000 1.257 17 V CA -0.964 61.295 62.300 -0.069 0.000 1.057 17 V CB 1.914 33.686 31.823 -0.086 0.000 1.075 17 V HN 0.732 nan 8.190 nan 0.000 0.443 18 E N 1.409 121.576 120.200 -0.054 0.000 2.207 18 E HA 0.449 4.799 4.350 0.000 0.000 0.270 18 E C -2.256 174.314 176.600 -0.050 0.000 0.927 18 E CA -1.926 54.446 56.400 -0.047 0.000 0.799 18 E CB 2.417 32.096 29.700 -0.035 0.000 1.172 18 E HN 0.515 nan 8.360 nan 0.000 0.404 19 P HA -0.200 nan 4.420 nan 0.000 0.218 19 P C 0.589 177.866 177.300 -0.039 0.000 1.154 19 P CA 1.449 64.521 63.100 -0.047 0.000 0.872 19 P CB 0.240 31.917 31.700 -0.038 0.000 0.790 20 S N -1.794 113.888 115.700 -0.030 0.000 2.634 20 S HA 0.048 4.518 4.470 0.000 0.000 0.221 20 S C 0.480 175.070 174.600 -0.017 0.000 0.952 20 S CA -0.107 58.081 58.200 -0.020 0.000 0.930 20 S CB -0.693 62.496 63.200 -0.017 0.000 0.780 20 S HN 0.161 nan 8.310 nan 0.000 0.498 21 D N 3.755 124.140 120.400 -0.026 0.000 2.455 21 D HA 0.074 4.714 4.640 0.000 0.000 0.241 21 D C 0.782 177.072 176.300 -0.016 0.000 1.138 21 D CA 0.580 54.565 54.000 -0.025 0.000 0.877 21 D CB 1.024 41.801 40.800 -0.039 0.000 1.187 21 D HN 0.328 nan 8.370 nan 0.000 0.451 22 T N -0.018 114.531 114.554 -0.008 0.000 2.816 22 T HA 0.174 4.525 4.350 0.000 0.000 0.282 22 T C 1.792 176.486 174.700 -0.011 0.000 0.993 22 T CA -0.861 61.241 62.100 0.005 0.000 0.994 22 T CB 0.761 69.634 68.868 0.009 0.000 1.025 22 T HN 0.160 nan 8.240 nan 0.000 0.529 23 I N 0.237 120.801 120.570 -0.008 0.000 2.493 23 I HA -0.017 4.153 4.170 0.000 0.000 0.254 23 I C 2.437 178.537 176.117 -0.028 0.000 1.160 23 I CA 1.141 62.417 61.300 -0.041 0.000 1.445 23 I CB -1.583 36.377 38.000 -0.066 0.000 1.086 23 I HN 0.780 nan 8.210 nan 0.000 0.433 24 E N 1.486 121.678 120.200 -0.012 0.000 2.150 24 E HA -0.174 4.176 4.350 0.000 0.000 0.193 24 E C 1.853 178.445 176.600 -0.012 0.000 0.985 24 E CA 1.130 57.525 56.400 -0.009 0.000 0.814 24 E CB -0.051 29.648 29.700 -0.001 0.000 0.752 24 E HN 0.321 nan 8.360 nan 0.000 0.466 25 N N -0.937 117.754 118.700 -0.015 0.000 2.300 25 N HA -0.072 4.668 4.740 0.000 0.000 0.179 25 N C 1.519 177.015 175.510 -0.024 0.000 1.016 25 N CA 0.990 54.029 53.050 -0.018 0.000 0.876 25 N CB 0.045 38.521 38.487 -0.018 0.000 0.979 25 N HN 0.046 nan 8.380 nan 0.000 0.432 26 V N 1.004 120.898 119.914 -0.032 0.000 2.453 26 V HA -0.124 3.996 4.120 0.000 0.000 0.247 26 V C 1.963 178.040 176.094 -0.028 0.000 1.048 26 V CA 1.304 63.581 62.300 -0.039 0.000 1.049 26 V CB -0.321 31.468 31.823 -0.057 0.000 0.672 26 V HN 0.272 nan 8.190 nan 0.000 0.457 27 K N 0.568 120.953 120.400 -0.025 0.000 2.147 27 K HA -0.092 4.228 4.320 0.000 0.000 0.205 27 K C 2.267 178.860 176.600 -0.011 0.000 1.049 27 K CA 1.381 57.658 56.287 -0.016 0.000 0.936 27 K CB -0.351 32.140 32.500 -0.014 0.000 0.722 27 K HN 0.478 nan 8.250 nan 0.000 0.446 28 A N 1.755 124.568 122.820 -0.012 0.000 1.969 28 A HA -0.159 4.161 4.320 0.000 0.000 0.218 28 A C 1.782 179.361 177.584 -0.009 0.000 1.169 28 A CA 1.341 53.372 52.037 -0.009 0.000 0.635 28 A CB -0.157 18.837 19.000 -0.009 0.000 0.810 28 A HN 0.187 nan 8.150 nan 0.000 0.445 29 K N -0.478 119.915 120.400 -0.012 0.000 2.228 29 K HA 0.127 4.447 4.320 0.000 0.000 0.202 29 K C 1.623 178.219 176.600 -0.006 0.000 1.051 29 K CA 1.005 57.285 56.287 -0.011 0.000 0.960 29 K CB -0.192 32.297 32.500 -0.018 0.000 0.743 29 K HN 0.511 nan 8.250 nan 0.000 0.458 30 I N 1.176 121.742 120.570 -0.006 0.000 2.286 30 I HA -0.265 3.905 4.170 0.000 0.000 0.245 30 I C 2.770 178.888 176.117 0.002 0.000 1.104 30 I CA 1.140 62.441 61.300 0.001 0.000 1.397 30 I CB -0.224 37.776 38.000 0.001 0.000 1.072 30 I HN 0.243 nan 8.210 nan 0.000 0.417 31 Q N 1.012 120.811 119.800 -0.000 0.000 2.135 31 Q HA -0.267 4.073 4.340 0.000 0.000 0.204 31 Q C 1.618 177.618 176.000 0.001 0.000 0.981 31 Q CA 1.961 57.765 55.803 0.001 0.000 0.856 31 Q CB 0.049 28.787 28.738 -0.001 0.000 0.902 31 Q HN 0.423 nan 8.270 nan 0.000 0.425 32 D N 0.140 120.540 120.400 -0.000 0.000 2.117 32 D HA -0.130 4.510 4.640 0.000 0.000 0.197 32 D C 1.688 177.990 176.300 0.003 0.000 0.987 32 D CA 1.277 55.278 54.000 0.001 0.000 0.829 32 D CB 0.082 40.881 40.800 -0.001 0.000 0.961 32 D HN 0.283 nan 8.370 nan 0.000 0.460 33 K N 0.069 120.472 120.400 0.005 0.000 2.098 33 K HA 0.011 4.332 4.320 0.000 0.000 0.203 33 K C 1.352 177.958 176.600 0.010 0.000 1.051 33 K CA 0.695 56.987 56.287 0.008 0.000 0.957 33 K CB 0.239 32.746 32.500 0.012 0.000 0.738 33 K HN 0.021 nan 8.250 nan 0.000 0.447 34 E N -0.273 119.933 120.200 0.010 0.000 2.481 34 E HA 0.074 4.424 4.350 0.000 0.000 0.198 34 E C 0.897 177.502 176.600 0.008 0.000 1.027 34 E CA 0.211 56.617 56.400 0.010 0.000 0.900 34 E CB 0.619 30.326 29.700 0.013 0.000 0.993 34 E HN 0.455 nan 8.360 nan 0.000 0.482 35 G N 2.118 110.921 108.800 0.006 0.000 2.244 35 G HA2 -0.318 3.642 3.960 0.000 0.000 0.274 35 G HA3 -0.318 3.642 3.960 0.000 0.000 0.274 35 G C 0.367 175.270 174.900 0.004 0.000 1.002 35 G CA 0.563 45.666 45.100 0.005 0.000 0.740 35 G HN 0.316 nan 8.290 nan 0.000 0.516 36 I N 1.254 121.827 120.570 0.005 0.000 2.371 36 I HA 0.245 4.415 4.170 0.000 0.000 0.290 36 I C -1.822 174.297 176.117 0.004 0.000 1.028 36 I CA -2.396 58.907 61.300 0.005 0.000 1.345 36 I CB 1.262 39.266 38.000 0.007 0.000 1.407 36 I HN -0.159 nan 8.210 nan 0.000 0.501 37 P HA 0.008 nan 4.420 nan 0.000 0.262 37 P C -2.070 175.231 177.300 0.002 0.000 1.182 37 P CA -0.714 62.387 63.100 0.002 0.000 0.761 37 P CB 0.131 31.832 31.700 0.002 0.000 0.795 38 P HA -0.150 nan 4.420 nan 0.000 0.221 38 P C 0.606 177.906 177.300 -0.000 0.000 1.145 38 P CA 1.439 64.538 63.100 -0.001 0.000 0.795 38 P CB 0.040 31.738 31.700 -0.003 0.000 0.775 39 D N -1.258 119.142 120.400 0.001 0.000 2.349 39 D HA -0.011 4.629 4.640 0.000 0.000 0.215 39 D C 1.244 177.545 176.300 0.003 0.000 1.016 39 D CA 0.714 54.715 54.000 0.002 0.000 0.870 39 D CB 0.126 40.928 40.800 0.003 0.000 0.917 39 D HN 0.365 nan 8.370 nan 0.000 0.524 40 Q N -0.003 119.799 119.800 0.003 0.000 2.179 40 Q HA 0.166 4.506 4.340 0.000 0.000 0.213 40 Q C -0.007 175.996 176.000 0.005 0.000 0.833 40 Q CA -0.019 55.786 55.803 0.004 0.000 0.990 40 Q CB 1.135 29.875 28.738 0.004 0.000 1.132 40 Q HN 0.182 nan 8.270 nan 0.000 0.493 41 Q N 0.915 120.717 119.800 0.003 0.000 2.293 41 Q HA 0.439 4.779 4.340 0.000 0.000 0.261 41 Q C -0.625 175.376 176.000 0.001 0.000 0.960 41 Q CA -0.542 55.263 55.803 0.004 0.000 0.882 41 Q CB 1.513 30.251 28.738 0.000 0.000 1.275 41 Q HN -0.100 nan 8.270 nan 0.000 0.445 42 R N 2.654 123.158 120.500 0.005 0.000 2.502 42 R HA 0.500 4.840 4.340 0.000 0.000 0.300 42 R C -1.171 175.133 176.300 0.007 0.000 0.984 42 R CA -0.525 55.577 56.100 0.003 0.000 0.882 42 R CB 1.210 31.516 30.300 0.009 0.000 1.180 42 R HN 0.593 nan 8.270 nan 0.000 0.444 43 L N 3.980 125.197 121.223 -0.011 0.000 2.317 43 L HA 0.558 4.898 4.340 0.000 0.000 0.281 43 L C -0.338 176.531 176.870 -0.001 0.000 1.024 43 L CA -1.029 53.806 54.840 -0.007 0.000 0.810 43 L CB 1.429 43.462 42.059 -0.044 0.000 1.240 43 L HN 0.341 nan 8.230 nan 0.000 0.427 44 I N 3.257 123.858 120.570 0.052 0.000 2.406 44 I HA 0.298 4.468 4.170 0.000 0.000 0.290 44 I C -0.788 175.405 176.117 0.126 0.000 0.999 44 I CA -0.145 61.204 61.300 0.082 0.000 1.124 44 I CB 1.589 39.662 38.000 0.121 0.000 1.289 44 I HN 0.240 nan 8.210 nan 0.000 0.441 45 F N 7.620 127.542 119.950 -0.048 0.000 2.347 45 F HA 0.669 5.196 4.527 0.000 0.000 0.366 45 F C 0.792 176.604 175.800 0.020 0.000 1.107 45 F CA -1.131 56.844 58.000 -0.043 0.000 1.058 45 F CB 0.629 39.597 39.000 -0.054 0.000 1.236 45 F HN 0.724 nan 8.300 nan 0.000 0.456 46 A N 4.239 126.781 122.820 -0.462 0.000 2.610 46 A HA 0.151 4.471 4.320 0.000 0.000 0.299 46 A C 1.517 178.986 177.584 -0.192 0.000 1.487 46 A CA 1.281 53.063 52.037 -0.425 0.000 0.743 46 A CB -2.110 16.404 19.000 -0.809 0.000 1.070 46 A HN 2.637 nan 8.150 nan 0.000 0.439 47 G N -1.513 107.263 108.800 -0.040 0.000 2.153 47 G HA2 -0.253 3.707 3.960 0.000 0.000 0.252 47 G HA3 -0.253 3.707 3.960 0.000 0.000 0.252 47 G C -0.042 174.861 174.900 0.006 0.000 0.994 47 G CA 1.091 46.187 45.100 -0.006 0.000 0.698 47 G HN 1.293 nan 8.290 nan 0.000 0.521 48 K N 0.090 120.502 120.400 0.020 0.000 2.413 48 K HA 0.394 4.715 4.320 0.000 0.000 0.257 48 K C 0.043 176.675 176.600 0.053 0.000 0.946 48 K CA -0.596 55.728 56.287 0.063 0.000 0.823 48 K CB 1.700 34.278 32.500 0.131 0.000 1.109 48 K HN 0.228 nan 8.250 nan 0.000 0.427 49 Q N 4.522 124.346 119.800 0.040 0.000 2.307 49 Q HA 0.150 4.491 4.340 0.000 0.000 0.261 49 Q C -0.659 175.316 176.000 -0.041 0.000 1.051 49 Q CA -0.281 55.526 55.803 0.008 0.000 0.911 49 Q CB 0.424 29.174 28.738 0.019 0.000 1.227 49 Q HN 0.497 nan 8.270 nan 0.000 0.418 50 L N 3.437 124.561 121.223 -0.164 0.000 2.426 50 L HA 0.151 4.491 4.340 0.000 0.000 0.271 50 L C 0.318 177.071 176.870 -0.195 0.000 1.169 50 L CA 0.165 54.749 54.840 -0.426 0.000 0.836 50 L CB 0.457 42.176 42.059 -0.567 0.000 1.112 50 L HN 0.606 nan 8.230 nan 0.000 0.465 51 E N 1.210 121.359 120.200 -0.085 0.000 2.167 51 E HA 0.028 4.378 4.350 0.000 0.000 0.284 51 E C 0.142 176.774 176.600 0.052 0.000 1.016 51 E CA -0.419 56.023 56.400 0.071 0.000 0.817 51 E CB 1.075 30.898 29.700 0.205 0.000 1.080 51 E HN 0.490 nan 8.360 nan 0.000 0.397 52 D N 2.687 123.100 120.400 0.021 0.000 2.218 52 D HA -0.230 4.410 4.640 0.000 0.000 0.194 52 D C 1.710 178.031 176.300 0.036 0.000 1.007 52 D CA 1.717 55.725 54.000 0.015 0.000 0.879 52 D CB 0.009 40.816 40.800 0.011 0.000 0.918 52 D HN 0.666 nan 8.370 nan 0.000 0.449 53 G N -0.370 108.464 108.800 0.056 0.000 2.403 53 G HA2 -0.136 3.824 3.960 0.000 0.000 0.216 53 G HA3 -0.136 3.824 3.960 0.000 0.000 0.216 53 G C 0.834 175.778 174.900 0.075 0.000 1.154 53 G CA -0.004 45.129 45.100 0.054 0.000 0.784 53 G HN 0.181 nan 8.290 nan 0.000 0.538 54 R N 0.287 120.870 120.500 0.139 0.000 2.707 54 R HA 0.422 4.762 4.340 0.000 0.000 0.270 54 R C 0.525 176.931 176.300 0.177 0.000 1.083 54 R CA 0.406 56.610 56.100 0.173 0.000 1.182 54 R CB 0.422 30.893 30.300 0.285 0.000 1.084 54 R HN 0.296 nan 8.270 nan 0.000 0.528 55 T N -1.940 112.692 114.554 0.129 0.000 2.952 55 T HA 0.259 4.609 4.350 0.000 0.000 0.286 55 T C 1.499 176.274 174.700 0.125 0.000 1.024 55 T CA -0.934 61.219 62.100 0.088 0.000 1.029 55 T CB 0.847 69.732 68.868 0.029 0.000 1.094 55 T HN 0.452 nan 8.240 nan 0.000 0.515 56 L N 0.866 122.114 121.223 0.041 0.000 2.137 56 L HA -0.154 4.186 4.340 0.000 0.000 0.213 56 L C 3.025 179.889 176.870 -0.010 0.000 1.085 56 L CA 1.349 56.181 54.840 -0.014 0.000 0.760 56 L CB -0.775 41.231 42.059 -0.090 0.000 0.893 56 L HN 0.756 nan 8.230 nan 0.000 0.434 57 S N -0.511 115.184 115.700 -0.009 0.000 2.368 57 S HA -0.169 4.301 4.470 0.000 0.000 0.224 57 S C 1.481 176.064 174.600 -0.027 0.000 1.029 57 S CA 1.312 59.498 58.200 -0.023 0.000 0.988 57 S CB -0.236 62.949 63.200 -0.024 0.000 0.838 57 S HN 0.458 nan 8.310 nan 0.000 0.462 58 D N 0.848 121.224 120.400 -0.039 0.000 2.103 58 D HA -0.124 4.516 4.640 0.000 0.000 0.190 58 D C 1.063 177.240 176.300 -0.205 0.000 0.997 58 D CA 1.333 55.241 54.000 -0.153 0.000 0.833 58 D CB -0.549 40.108 40.800 -0.239 0.000 0.961 58 D HN 0.490 nan 8.370 nan 0.000 0.447 59 Y N 0.857 121.149 120.300 -0.013 0.000 2.542 59 Y HA 0.020 4.570 4.550 0.000 0.000 0.326 59 Y C 0.786 176.696 175.900 0.017 0.000 1.218 59 Y CA -0.056 58.063 58.100 0.033 0.000 1.277 59 Y CB -0.954 37.524 38.460 0.030 0.000 1.064 59 Y HN -0.005 nan 8.280 nan 0.000 0.499 60 N N 1.194 119.929 118.700 0.058 0.000 2.707 60 N HA -0.251 4.489 4.740 0.000 0.000 0.253 60 N C -0.768 174.714 175.510 -0.046 0.000 0.998 60 N CA 0.465 53.539 53.050 0.041 0.000 0.751 60 N CB -1.004 37.548 38.487 0.107 0.000 0.920 60 N HN 0.431 nan 8.380 nan 0.000 0.539 61 I N 1.931 122.345 120.570 -0.260 0.000 2.301 61 I HA 0.048 4.218 4.170 0.000 0.000 0.292 61 I C 1.162 177.130 176.117 -0.249 0.000 1.046 61 I CA -0.327 60.637 61.300 -0.559 0.000 1.282 61 I CB 0.963 38.517 38.000 -0.744 0.000 1.409 61 I HN 0.178 nan 8.210 nan 0.000 0.484 62 Q N 7.438 127.149 119.800 -0.147 0.000 2.293 62 Q HA 0.383 4.723 4.340 0.000 0.000 0.216 62 Q C -0.463 175.479 176.000 -0.096 0.000 1.003 62 Q CA -1.090 54.663 55.803 -0.083 0.000 0.995 62 Q CB 1.009 29.734 28.738 -0.022 0.000 1.172 62 Q HN 0.562 nan 8.270 nan 0.000 0.518 63 K N -0.262 120.090 120.400 -0.080 0.000 2.518 63 K HA -0.075 4.245 4.320 0.000 0.000 0.276 63 K C -0.524 176.017 176.600 -0.098 0.000 0.974 63 K CA 0.718 56.942 56.287 -0.105 0.000 0.986 63 K CB 0.259 32.713 32.500 -0.076 0.000 0.901 63 K HN 0.818 nan 8.250 nan 0.000 0.497 64 E N -0.556 119.523 120.200 -0.200 0.000 3.170 64 E HA -0.197 4.153 4.350 0.000 0.000 0.284 64 E C -0.894 175.711 176.600 0.008 0.000 0.967 64 E CA 0.899 57.197 56.400 -0.170 0.000 0.919 64 E CB -1.157 28.567 29.700 0.040 0.000 1.469 64 E HN 0.692 nan 8.360 nan 0.000 0.444 65 S N 0.205 115.882 115.700 -0.038 0.000 2.617 65 S HA 0.393 4.863 4.470 0.000 0.000 0.269 65 S C 0.212 174.886 174.600 0.124 0.000 1.292 65 S CA -0.311 57.947 58.200 0.097 0.000 1.010 65 S CB 1.565 64.757 63.200 -0.015 0.000 0.944 65 S HN 0.138 nan 8.310 nan 0.000 0.536 66 T N 2.866 117.553 114.554 0.222 0.000 2.807 66 T HA 0.544 4.894 4.350 0.000 0.000 0.279 66 T C -0.575 174.131 174.700 0.010 0.000 0.993 66 T CA -0.518 61.655 62.100 0.122 0.000 0.970 66 T CB 0.416 69.323 68.868 0.065 0.000 0.950 66 T HN 0.335 nan 8.240 nan 0.000 0.441 67 L N 3.348 124.531 121.223 -0.066 0.000 2.346 67 L HA 0.532 4.872 4.340 0.000 0.000 0.274 67 L C -0.192 176.567 176.870 -0.185 0.000 1.007 67 L CA -1.190 53.599 54.840 -0.086 0.000 0.818 67 L CB 1.414 43.461 42.059 -0.020 0.000 1.284 67 L HN 0.557 nan 8.230 nan 0.000 0.424 68 H N 3.137 122.254 119.070 0.078 0.000 2.488 68 H HA 0.294 4.850 4.556 0.000 0.000 0.322 68 H C -0.662 174.684 175.328 0.030 0.000 1.078 68 H CA -0.773 55.304 56.048 0.048 0.000 1.260 68 H CB 2.433 32.215 29.762 0.033 0.000 1.425 68 H HN 0.245 nan 8.280 nan 0.000 0.471 69 L N 4.779 126.085 121.223 0.138 0.000 2.281 69 L HA 0.226 4.566 4.340 0.000 0.000 0.285 69 L C -0.753 176.154 176.870 0.063 0.000 1.074 69 L CA -0.240 54.646 54.840 0.076 0.000 0.817 69 L CB 0.459 42.550 42.059 0.054 0.000 1.168 69 L HN 0.288 nan 8.230 nan 0.000 0.434 70 V N 6.559 126.500 119.914 0.045 0.000 2.540 70 V HA 0.440 4.560 4.120 0.000 0.000 0.302 70 V C -0.086 176.019 176.094 0.020 0.000 1.035 70 V CA -0.710 61.608 62.300 0.030 0.000 0.873 70 V CB 1.774 33.613 31.823 0.028 0.000 0.992 70 V HN 0.571 nan 8.190 nan 0.000 0.428 71 L N 4.794 126.026 121.223 0.015 0.000 2.272 71 L HA 0.584 4.924 4.340 0.000 0.000 0.289 71 L C 0.707 177.582 176.870 0.008 0.000 1.032 71 L CA -0.383 54.463 54.840 0.011 0.000 0.810 71 L CB 1.328 43.393 42.059 0.010 0.000 1.205 71 L HN 0.624 nan 8.230 nan 0.000 0.422 72 R N 4.213 124.717 120.500 0.007 0.000 4.141 72 R HA 0.266 4.606 4.340 0.000 0.000 0.281 72 R C -0.637 175.666 176.300 0.005 0.000 1.608 72 R CA -0.474 55.630 56.100 0.006 0.000 1.426 72 R CB -0.136 30.168 30.300 0.006 0.000 1.432 72 R HN 0.577 nan 8.270 nan 0.000 0.708 73 L N 0.000 121.226 121.223 0.005 0.000 2.949 73 L HA 0.000 4.340 4.340 0.000 0.000 0.249 73 L CA 0.000 54.843 54.840 0.004 0.000 0.813 73 L CB 0.000 42.062 42.059 0.004 0.000 0.961 73 L HN 0.000 nan 8.230 nan 0.000 0.502