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 1o4c_1_A DATA FIRST_RESID 1 DATA SEQUENCE SIQAEEWYFG KITRRESERL LLNAENPRGT FLVRESETTK GAYXLSVSDF DATA SEQUENCE DNAKGLNVKH YKIRKLDSGG FYITSRTQFN SLQQLVAYYS KHADGLCHRL DATA SEQUENCE TTVCP 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.486 174.600 -0.191 0.000 1.055 1 S CA 0.000 58.143 58.200 -0.095 0.000 1.107 1 S CB 0.000 63.158 63.200 -0.070 0.000 0.593 2 I N 0.105 120.516 120.570 -0.265 0.000 2.381 2 I HA -0.294 3.883 4.170 0.012 0.000 0.255 2 I C 1.882 177.658 176.117 -0.568 0.000 1.140 2 I CA 1.475 62.488 61.300 -0.479 0.000 1.404 2 I CB -0.317 37.330 38.000 -0.588 0.000 1.075 2 I HN 0.627 nan 8.210 nan 0.000 0.433 3 Q N 1.338 120.911 119.800 -0.378 0.000 2.369 3 Q HA -0.011 4.337 4.340 0.012 0.000 0.206 3 Q C 2.297 178.239 176.000 -0.096 0.000 0.963 3 Q CA 1.312 57.032 55.803 -0.137 0.000 0.894 3 Q CB -0.097 28.621 28.738 -0.033 0.000 0.965 3 Q HN 0.782 nan 8.270 nan 0.000 0.475 4 A N 0.958 123.676 122.820 -0.170 0.000 2.169 4 A HA -0.022 4.305 4.320 0.012 0.000 0.212 4 A C 0.568 178.005 177.584 -0.245 0.000 1.153 4 A CA 0.120 52.063 52.037 -0.158 0.000 0.756 4 A CB 0.222 19.145 19.000 -0.130 0.000 0.813 4 A HN 0.066 nan 8.150 nan 0.000 0.471 5 E N 1.426 121.381 120.200 -0.408 0.000 2.324 5 E HA 0.016 4.373 4.350 0.012 0.000 0.271 5 E C 0.872 177.126 176.600 -0.577 0.000 1.028 5 E CA -0.035 55.924 56.400 -0.734 0.000 0.890 5 E CB 0.586 29.352 29.700 -1.556 0.000 1.004 5 E HN 0.623 nan 8.360 nan 0.000 0.431 6 E N 4.839 124.770 120.200 -0.449 0.000 2.265 6 E HA -0.178 4.180 4.350 0.012 0.000 0.196 6 E C 1.036 177.605 176.600 -0.052 0.000 0.996 6 E CA 0.919 57.192 56.400 -0.212 0.000 0.832 6 E CB -0.190 29.456 29.700 -0.090 0.000 0.756 6 E HN 0.737 nan 8.360 nan 0.000 0.491 7 W N -0.230 121.151 121.300 0.135 0.000 3.256 7 W HA 0.211 4.877 4.660 0.009 0.000 0.269 7 W C -0.095 176.625 176.519 0.335 0.000 1.310 7 W CA -1.002 56.431 57.345 0.147 0.000 1.673 7 W CB -0.850 28.591 29.460 -0.033 0.000 1.115 7 W HN -0.180 nan 8.180 nan 0.000 0.686 8 Y N 1.746 122.117 120.300 0.119 0.000 2.452 8 Y HA 0.234 4.793 4.550 0.015 0.000 0.348 8 Y C 0.085 176.147 175.900 0.270 0.000 0.985 8 Y CA -1.433 56.780 58.100 0.189 0.000 1.214 8 Y CB 0.096 38.477 38.460 -0.131 0.000 1.136 8 Y HN -0.196 nan 8.280 nan 0.000 0.523 9 F N 3.630 123.338 119.950 -0.403 0.000 2.727 9 F HA 0.283 4.816 4.527 0.011 0.000 0.302 9 F C 1.595 177.127 175.800 -0.447 0.000 1.097 9 F CA 0.241 58.049 58.000 -0.319 0.000 1.330 9 F CB -0.304 38.609 39.000 -0.145 0.000 1.084 9 F HN 0.825 nan 8.300 nan 0.000 0.578 10 G N 0.650 108.938 108.800 -0.854 0.000 2.550 10 G HA2 -0.372 3.595 3.960 0.012 0.000 0.277 10 G HA3 -0.372 3.595 3.960 0.012 0.000 0.277 10 G C 0.360 175.173 174.900 -0.144 0.000 1.190 10 G CA -0.095 44.707 45.100 -0.496 0.000 0.971 10 G HN 0.261 nan 8.290 nan 0.000 0.559 11 K N 1.472 121.856 120.400 -0.026 0.000 2.142 11 K HA 0.463 4.790 4.320 0.012 0.000 0.250 11 K C 0.361 176.968 176.600 0.012 0.000 1.148 11 K CA -0.132 56.164 56.287 0.016 0.000 1.040 11 K CB -0.931 31.589 32.500 0.032 0.000 1.569 11 K HN 0.633 nan 8.250 nan 0.000 0.361 12 I N -0.316 120.266 120.570 0.020 0.000 2.646 12 I HA 0.422 4.599 4.170 0.012 0.000 0.299 12 I C 0.255 176.383 176.117 0.017 0.000 1.036 12 I CA -0.948 60.371 61.300 0.032 0.000 1.074 12 I CB 1.862 39.908 38.000 0.077 0.000 1.258 12 I HN 0.199 nan 8.210 nan 0.000 0.430 13 T N 0.637 115.195 114.554 0.006 0.000 2.766 13 T HA 0.249 4.606 4.350 0.012 0.000 0.295 13 T C 1.020 175.698 174.700 -0.036 0.000 1.024 13 T CA -0.273 61.817 62.100 -0.016 0.000 1.018 13 T CB 1.282 70.140 68.868 -0.017 0.000 1.002 13 T HN 0.899 nan 8.240 nan 0.000 0.532 14 R N 0.212 120.660 120.500 -0.085 0.000 2.081 14 R HA -0.107 4.240 4.340 0.012 0.000 0.235 14 R C 2.630 178.881 176.300 -0.081 0.000 1.131 14 R CA 1.451 57.450 56.100 -0.167 0.000 0.960 14 R CB -0.280 29.858 30.300 -0.268 0.000 0.856 14 R HN 0.816 nan 8.270 nan 0.000 0.436 15 R N 0.300 120.772 120.500 -0.048 0.000 2.081 15 R HA -0.186 4.161 4.340 0.012 0.000 0.235 15 R C 2.089 178.393 176.300 0.007 0.000 1.131 15 R CA 1.983 58.076 56.100 -0.013 0.000 0.960 15 R CB -0.170 30.122 30.300 -0.013 0.000 0.856 15 R HN 0.180 nan 8.270 nan 0.000 0.436 16 E N 0.428 120.632 120.200 0.007 0.000 2.106 16 E HA -0.153 4.204 4.350 0.012 0.000 0.192 16 E C 1.829 178.444 176.600 0.025 0.000 0.984 16 E CA 1.908 58.321 56.400 0.022 0.000 0.806 16 E CB -0.115 29.603 29.700 0.030 0.000 0.750 16 E HN 0.410 nan 8.360 nan 0.000 0.458 17 S N 0.055 115.768 115.700 0.021 0.000 2.368 17 S HA -0.223 4.254 4.470 0.012 0.000 0.225 17 S C 1.919 176.538 174.600 0.032 0.000 1.030 17 S CA 1.361 59.568 58.200 0.012 0.000 0.999 17 S CB -0.510 62.722 63.200 0.054 0.000 0.844 17 S HN 0.393 nan 8.310 nan 0.000 0.459 18 E N 1.051 121.295 120.200 0.072 0.000 2.110 18 E HA -0.112 4.245 4.350 0.012 0.000 0.193 18 E C 2.387 179.003 176.600 0.027 0.000 0.988 18 E CA 0.917 57.354 56.400 0.062 0.000 0.804 18 E CB -0.213 29.538 29.700 0.085 0.000 0.745 18 E HN 0.546 nan 8.360 nan 0.000 0.458 19 R N 0.874 121.388 120.500 0.023 0.000 2.083 19 R HA -0.160 4.187 4.340 0.012 0.000 0.237 19 R C 2.286 178.595 176.300 0.015 0.000 1.137 19 R CA 1.169 57.280 56.100 0.019 0.000 0.951 19 R CB -0.193 30.119 30.300 0.021 0.000 0.851 19 R HN 0.171 nan 8.270 nan 0.000 0.434 20 L N 0.421 121.650 121.223 0.011 0.000 2.056 20 L HA -0.169 4.178 4.340 0.012 0.000 0.207 20 L C 2.389 179.248 176.870 -0.017 0.000 1.078 20 L CA 1.063 55.906 54.840 0.004 0.000 0.749 20 L CB -0.270 41.785 42.059 -0.007 0.000 0.901 20 L HN 0.248 nan 8.230 nan 0.000 0.433 21 L N -0.653 120.552 121.223 -0.030 0.000 2.156 21 L HA -0.130 4.218 4.340 0.012 0.000 0.208 21 L C 1.480 178.345 176.870 -0.008 0.000 1.095 21 L CA 0.588 55.409 54.840 -0.032 0.000 0.770 21 L CB -0.165 41.867 42.059 -0.045 0.000 0.914 21 L HN 0.229 nan 8.230 nan 0.000 0.439 22 L N 1.021 122.246 121.223 0.004 0.000 2.922 22 L HA 0.054 4.401 4.340 0.012 0.000 0.244 22 L C 0.396 177.276 176.870 0.017 0.000 1.324 22 L CA -0.176 54.673 54.840 0.016 0.000 1.172 22 L CB -0.908 41.162 42.059 0.018 0.000 1.545 22 L HN 0.225 nan 8.230 nan 0.000 0.438 23 N N 0.548 119.255 118.700 0.011 0.000 2.438 23 N HA 0.218 4.966 4.740 0.012 0.000 0.282 23 N C 0.890 176.405 175.510 0.008 0.000 1.037 23 N CA 0.185 53.241 53.050 0.010 0.000 0.942 23 N CB 2.067 40.557 38.487 0.005 0.000 1.136 23 N HN 0.177 nan 8.380 nan 0.000 0.481 24 A N 3.780 126.605 122.820 0.009 0.000 2.024 24 A HA -0.143 4.184 4.320 0.012 0.000 0.220 24 A C 1.561 179.127 177.584 -0.029 0.000 1.164 24 A CA 1.391 53.427 52.037 -0.001 0.000 0.643 24 A CB -0.302 18.698 19.000 -0.000 0.000 0.806 24 A HN 0.875 nan 8.150 nan 0.000 0.451 25 E N 0.235 120.421 120.200 -0.024 0.000 2.427 25 E HA -0.040 4.317 4.350 0.012 0.000 0.196 25 E C -0.337 176.240 176.600 -0.038 0.000 1.028 25 E CA -0.232 56.148 56.400 -0.034 0.000 0.864 25 E CB -0.073 29.615 29.700 -0.020 0.000 0.813 25 E HN 0.491 nan 8.360 nan 0.000 0.514 26 N N 2.768 121.451 118.700 -0.029 0.000 2.470 26 N HA 0.095 4.842 4.740 0.012 0.000 0.268 26 N C -2.207 173.273 175.510 -0.051 0.000 1.136 26 N CA -0.948 52.085 53.050 -0.029 0.000 0.961 26 N CB 0.618 39.095 38.487 -0.016 0.000 1.067 26 N HN 0.040 nan 8.380 nan 0.000 0.468 27 P HA 0.261 nan 4.420 nan 0.000 0.278 27 P C -0.255 176.977 177.300 -0.113 0.000 1.266 27 P CA -0.551 62.490 63.100 -0.097 0.000 0.807 27 P CB 1.241 32.892 31.700 -0.082 0.000 1.094 28 R N -0.261 120.123 120.500 -0.194 0.000 2.638 28 R HA 0.288 4.636 4.340 0.012 0.000 0.268 28 R C 1.299 177.334 176.300 -0.442 0.000 1.006 28 R CA 1.237 57.129 56.100 -0.347 0.000 1.088 28 R CB -0.794 29.145 30.300 -0.603 0.000 0.950 28 R HN 0.916 nan 8.270 nan 0.000 0.419 29 G N 1.630 110.305 108.800 -0.208 0.000 2.175 29 G HA2 -0.279 3.689 3.960 0.012 0.000 0.244 29 G HA3 -0.279 3.689 3.960 0.012 0.000 0.244 29 G C 0.228 175.225 174.900 0.162 0.000 0.982 29 G CA 0.161 45.282 45.100 0.035 0.000 0.641 29 G HN 0.601 nan 8.290 nan 0.000 0.527 30 T N 1.580 116.190 114.554 0.093 0.000 2.902 30 T HA 0.490 4.847 4.350 0.012 0.000 0.301 30 T C 0.021 174.825 174.700 0.174 0.000 1.012 30 T CA 1.091 63.260 62.100 0.114 0.000 1.151 30 T CB 0.331 69.207 68.868 0.012 0.000 0.946 30 T HN 1.099 nan 8.240 nan 0.000 0.542 31 F N 2.085 122.008 119.950 -0.045 0.000 2.715 31 F HA 0.833 5.367 4.527 0.010 0.000 0.318 31 F C -1.795 173.947 175.800 -0.097 0.000 1.141 31 F CA -1.785 56.175 58.000 -0.067 0.000 0.950 31 F CB 1.235 40.202 39.000 -0.054 0.000 1.374 31 F HN 0.481 nan 8.300 nan 0.000 0.477 32 L N -0.116 121.045 121.223 -0.103 0.000 2.622 32 L HA 0.887 5.234 4.340 0.012 0.000 0.258 32 L C -2.014 174.941 176.870 0.142 0.000 0.996 32 L CA -1.091 53.621 54.840 -0.213 0.000 0.858 32 L CB 1.603 43.183 42.059 -0.798 0.000 1.449 32 L HN 0.619 nan 8.230 nan 0.000 0.411 33 V N 1.467 121.565 119.914 0.307 0.000 2.555 33 V HA 0.874 5.001 4.120 0.012 0.000 0.302 33 V C -0.212 176.041 176.094 0.264 0.000 1.038 33 V CA -0.373 62.158 62.300 0.385 0.000 0.887 33 V CB 1.683 33.862 31.823 0.595 0.000 0.991 33 V HN 1.030 nan 8.190 nan 0.000 0.434 34 R N 2.340 122.991 120.500 0.252 0.000 2.817 34 R HA 0.687 5.034 4.340 0.012 0.000 0.268 34 R C -0.919 175.574 176.300 0.322 0.000 1.027 34 R CA -1.010 55.169 56.100 0.132 0.000 0.928 34 R CB 1.985 32.330 30.300 0.074 0.000 1.228 34 R HN 0.534 nan 8.270 nan 0.000 0.469 35 E N 0.917 121.262 120.200 0.242 0.000 2.383 35 E HA 0.050 4.407 4.350 0.012 0.000 0.264 35 E C -0.435 176.226 176.600 0.102 0.000 1.050 35 E CA -0.196 56.334 56.400 0.215 0.000 0.896 35 E CB 1.184 30.966 29.700 0.137 0.000 0.982 35 E HN 0.455 nan 8.360 nan 0.000 0.424 36 S N 1.344 117.067 115.700 0.037 0.000 2.562 36 S HA -0.045 4.432 4.470 0.012 0.000 0.281 36 S C 0.850 175.447 174.600 -0.005 0.000 1.333 36 S CA -0.093 58.115 58.200 0.013 0.000 1.052 36 S CB 0.586 63.776 63.200 -0.017 0.000 0.884 36 S HN 0.488 nan 8.310 nan 0.000 0.506 37 E N 1.700 121.891 120.200 -0.016 0.000 2.274 37 E HA -0.056 4.301 4.350 0.012 0.000 0.194 37 E C 1.144 177.732 176.600 -0.020 0.000 0.996 37 E CA 1.344 57.732 56.400 -0.020 0.000 0.840 37 E CB 0.141 29.821 29.700 -0.033 0.000 0.772 37 E HN 0.905 nan 8.360 nan 0.000 0.491 38 T N -3.888 110.652 114.554 -0.022 0.000 3.253 38 T HA 0.105 4.463 4.350 0.012 0.000 0.299 38 T C 0.245 174.931 174.700 -0.023 0.000 0.927 38 T CA -0.456 61.632 62.100 -0.021 0.000 0.926 38 T CB 0.738 69.594 68.868 -0.020 0.000 1.183 38 T HN -0.218 nan 8.240 nan 0.000 0.557 39 T N 4.732 119.269 114.554 -0.029 0.000 2.874 39 T HA 0.413 4.770 4.350 0.012 0.000 0.321 39 T C -0.090 174.575 174.700 -0.058 0.000 1.075 39 T CA -0.935 61.144 62.100 -0.035 0.000 0.966 39 T CB 1.057 69.907 68.868 -0.029 0.000 1.001 39 T HN 0.370 nan 8.240 nan 0.000 0.476 40 K N 1.980 122.350 120.400 -0.050 0.000 2.524 40 K HA 0.120 4.447 4.320 0.012 0.000 0.279 40 K C 1.221 177.767 176.600 -0.090 0.000 0.993 40 K CA 0.794 57.045 56.287 -0.061 0.000 1.030 40 K CB -0.488 31.988 32.500 -0.040 0.000 0.891 40 K HN 0.789 nan 8.250 nan 0.000 0.488 41 G N 0.902 109.624 108.800 -0.130 0.000 2.257 41 G HA2 -0.320 3.647 3.960 0.012 0.000 0.267 41 G HA3 -0.320 3.647 3.960 0.012 0.000 0.267 41 G C 0.312 175.046 174.900 -0.275 0.000 0.984 41 G CA 0.637 45.631 45.100 -0.176 0.000 0.626 41 G HN 1.173 nan 8.290 nan 0.000 0.540 42 A N -0.787 121.889 122.820 -0.241 0.000 2.294 42 A HA 0.883 5.211 4.320 0.012 0.000 0.330 42 A C -0.313 177.100 177.584 -0.285 0.000 1.133 42 A CA -0.519 51.405 52.037 -0.190 0.000 0.836 42 A CB 0.941 19.904 19.000 -0.062 0.000 1.190 42 A HN 0.594 nan 8.150 nan 0.000 0.492 46 S N 3.628 119.425 115.700 0.162 0.000 2.429 46 S HA 0.899 5.376 4.470 0.012 0.000 0.302 46 S C -0.660 173.963 174.600 0.037 0.000 1.115 46 S CA -0.537 57.695 58.200 0.054 0.000 1.095 46 S CB 1.555 64.827 63.200 0.120 0.000 0.987 46 S HN 0.438 nan 8.310 nan 0.000 0.474 47 V N 2.940 122.832 119.914 -0.036 0.000 2.588 47 V HA 0.546 4.673 4.120 0.012 0.000 0.304 47 V C 0.167 176.255 176.094 -0.009 0.000 1.042 47 V CA -1.023 61.314 62.300 0.061 0.000 0.877 47 V CB 2.005 33.933 31.823 0.176 0.000 0.996 47 V HN 0.916 nan 8.190 nan 0.000 0.425 48 S N 2.261 117.971 115.700 0.016 0.000 2.584 48 S HA 0.643 5.120 4.470 0.012 0.000 0.273 48 S C -0.719 173.889 174.600 0.013 0.000 1.311 48 S CA -0.353 57.846 58.200 -0.003 0.000 1.034 48 S CB 1.719 64.919 63.200 0.000 0.000 0.939 48 S HN 0.795 nan 8.310 nan 0.000 0.513 49 D N -0.079 120.336 120.400 0.024 0.000 2.559 49 D HA 0.688 5.335 4.640 0.012 0.000 0.250 49 D C -1.777 174.586 176.300 0.105 0.000 1.135 49 D CA -0.657 53.372 54.000 0.049 0.000 0.955 49 D CB 1.796 42.621 40.800 0.042 0.000 1.442 49 D HN 0.515 nan 8.370 nan 0.000 0.471 50 F N 1.517 121.450 119.950 -0.030 0.000 2.604 50 F HA 0.442 4.977 4.527 0.012 0.000 0.316 50 F C -1.847 173.951 175.800 -0.004 0.000 1.136 50 F CA -0.544 57.443 58.000 -0.023 0.000 0.989 50 F CB 1.440 40.418 39.000 -0.037 0.000 1.258 50 F HN 0.320 nan 8.300 nan 0.000 0.451 51 D N 2.730 122.573 120.400 -0.927 0.000 2.615 51 D HA 0.266 4.914 4.640 0.012 0.000 0.267 51 D C -0.709 175.155 176.300 -0.728 0.000 1.236 51 D CA -0.680 52.968 54.000 -0.587 0.000 0.839 51 D CB 0.709 41.390 40.800 -0.198 0.000 1.380 51 D HN 0.293 nan 8.370 nan 0.000 0.433 52 N N -0.315 118.204 118.700 -0.301 0.000 2.457 52 N HA 0.064 4.812 4.740 0.012 0.000 0.180 52 N C 1.439 176.854 175.510 -0.158 0.000 1.050 52 N CA 1.135 54.078 53.050 -0.178 0.000 0.906 52 N CB -0.257 38.212 38.487 -0.029 0.000 0.968 52 N HN 0.565 nan 8.380 nan 0.000 0.445 53 A N 1.685 124.411 122.820 -0.157 0.000 1.832 53 A HA -0.062 4.265 4.320 0.012 0.000 0.214 53 A C 1.888 179.392 177.584 -0.132 0.000 1.204 53 A CA 1.264 53.235 52.037 -0.111 0.000 0.606 53 A CB -0.185 18.764 19.000 -0.084 0.000 0.849 53 A HN 0.211 nan 8.150 nan 0.000 0.445 54 K N -0.888 119.405 120.400 -0.178 0.000 2.367 54 K HA 0.342 4.670 4.320 0.012 0.000 0.194 54 K C 1.105 177.572 176.600 -0.222 0.000 1.027 54 K CA 0.388 56.576 56.287 -0.164 0.000 1.075 54 K CB 0.100 32.519 32.500 -0.134 0.000 0.845 54 K HN 0.679 nan 8.250 nan 0.000 0.529 55 G N 2.234 110.790 108.800 -0.407 0.000 2.569 55 G HA2 -0.311 3.656 3.960 0.012 0.000 0.259 55 G HA3 -0.311 3.656 3.960 0.012 0.000 0.259 55 G C -0.655 174.000 174.900 -0.408 0.000 1.263 55 G CA -0.284 44.527 45.100 -0.481 0.000 0.928 55 G HN 0.194 nan 8.290 nan 0.000 0.572 56 L N 2.222 123.438 121.223 -0.013 0.000 2.360 56 L HA 0.609 4.956 4.340 0.012 0.000 0.276 56 L C 0.531 177.409 176.870 0.014 0.000 1.121 56 L CA 0.533 55.448 54.840 0.125 0.000 0.845 56 L CB 0.087 42.267 42.059 0.202 0.000 1.143 56 L HN 1.169 nan 8.230 nan 0.000 0.452 57 N N 2.665 121.364 118.700 -0.002 0.000 2.853 57 N HA 0.748 5.495 4.740 0.012 0.000 0.258 57 N C -1.919 173.565 175.510 -0.044 0.000 1.444 57 N CA -1.046 51.987 53.050 -0.029 0.000 0.837 57 N CB 1.709 40.164 38.487 -0.053 0.000 1.489 57 N HN 0.193 nan 8.380 nan 0.000 0.529 58 V N -0.031 119.833 119.914 -0.082 0.000 2.656 58 V HA 0.564 4.691 4.120 0.012 0.000 0.307 58 V C -0.713 175.182 176.094 -0.331 0.000 1.051 58 V CA -0.732 61.458 62.300 -0.182 0.000 0.893 58 V CB 1.613 33.330 31.823 -0.176 0.000 0.999 58 V HN 0.611 nan 8.190 nan 0.000 0.426 59 K N 2.718 122.865 120.400 -0.423 0.000 2.259 59 K HA 0.624 4.952 4.320 0.012 0.000 0.249 59 K C -1.027 175.029 176.600 -0.908 0.000 0.942 59 K CA -0.679 55.264 56.287 -0.572 0.000 0.816 59 K CB 1.788 34.042 32.500 -0.410 0.000 1.155 59 K HN 0.725 nan 8.250 nan 0.000 0.428 60 H N 1.985 120.712 119.070 -0.573 0.000 2.609 60 H HA 0.334 4.897 4.556 0.012 0.000 0.344 60 H C -0.861 174.079 175.328 -0.647 0.000 1.040 60 H CA -0.435 55.346 56.048 -0.444 0.000 1.216 60 H CB 1.038 30.680 29.762 -0.200 0.000 1.529 60 H HN 0.444 nan 8.280 nan 0.000 0.519 61 Y N 0.817 121.168 120.300 0.085 0.000 2.376 61 Y HA 0.220 4.777 4.550 0.012 0.000 0.340 61 Y C 0.556 176.495 175.900 0.065 0.000 0.965 61 Y CA -0.925 57.199 58.100 0.040 0.000 1.078 61 Y CB 2.086 40.520 38.460 -0.042 0.000 1.193 61 Y HN 0.398 nan 8.280 nan 0.000 0.452 62 K N 3.842 124.358 120.400 0.193 0.000 2.297 62 K HA 0.453 4.781 4.320 0.012 0.000 0.286 62 K C -1.092 175.593 176.600 0.143 0.000 1.053 62 K CA -0.120 56.255 56.287 0.146 0.000 0.940 62 K CB 0.383 32.940 32.500 0.095 0.000 1.019 62 K HN 0.706 nan 8.250 nan 0.000 0.475 63 I N 6.119 126.794 120.570 0.174 0.000 2.307 63 I HA 0.247 4.424 4.170 0.012 0.000 0.289 63 I C 0.284 176.466 176.117 0.108 0.000 1.021 63 I CA -0.773 60.635 61.300 0.180 0.000 1.224 63 I CB 1.012 39.196 38.000 0.306 0.000 1.376 63 I HN 0.483 nan 8.210 nan 0.000 0.470 64 R N 4.700 125.097 120.500 -0.172 0.000 2.500 64 R HA 0.484 4.832 4.340 0.012 0.000 0.277 64 R C -0.424 175.653 176.300 -0.371 0.000 1.026 64 R CA -0.955 54.930 56.100 -0.358 0.000 1.058 64 R CB 1.428 31.315 30.300 -0.689 0.000 1.078 64 R HN 0.330 nan 8.270 nan 0.000 0.509 65 K N 2.498 122.728 120.400 -0.284 0.000 2.545 65 K HA 0.308 4.635 4.320 0.012 0.000 0.252 65 K C -1.093 175.358 176.600 -0.248 0.000 0.948 65 K CA -0.331 55.714 56.287 -0.403 0.000 0.827 65 K CB 0.753 32.992 32.500 -0.436 0.000 1.128 65 K HN 0.468 nan 8.250 nan 0.000 0.429 66 L N 3.552 124.670 121.223 -0.175 0.000 2.418 66 L HA 0.284 4.632 4.340 0.012 0.000 0.265 66 L C 0.555 177.374 176.870 -0.085 0.000 1.143 66 L CA -0.389 54.417 54.840 -0.056 0.000 0.809 66 L CB 0.867 42.950 42.059 0.040 0.000 1.124 66 L HN 0.741 nan 8.230 nan 0.000 0.456 67 D N -0.519 119.854 120.400 -0.046 0.000 2.219 67 D HA -0.123 4.524 4.640 0.012 0.000 0.205 67 D C 1.874 178.158 176.300 -0.026 0.000 0.970 67 D CA 0.985 54.962 54.000 -0.037 0.000 0.851 67 D CB 0.169 40.957 40.800 -0.021 0.000 0.943 67 D HN 0.514 nan 8.370 nan 0.000 0.488 68 S N -0.902 114.789 115.700 -0.016 0.000 2.469 68 S HA 0.056 4.534 4.470 0.012 0.000 0.238 68 S C 1.893 176.489 174.600 -0.006 0.000 0.998 68 S CA 0.911 59.108 58.200 -0.006 0.000 0.957 68 S CB 0.105 63.306 63.200 0.001 0.000 0.764 68 S HN 0.500 nan 8.310 nan 0.000 0.514 69 G N 0.379 109.161 108.800 -0.031 0.000 2.380 69 G HA2 -0.063 3.904 3.960 0.012 0.000 0.197 69 G HA3 -0.063 3.904 3.960 0.012 0.000 0.197 69 G C 0.216 175.100 174.900 -0.027 0.000 1.001 69 G CA -0.406 44.679 45.100 -0.026 0.000 0.668 69 G HN 0.831 nan 8.290 nan 0.000 0.483 70 G N -0.008 108.793 108.800 0.002 0.000 2.420 70 G HA2 0.593 4.560 3.960 0.012 0.000 0.284 70 G HA3 0.593 4.560 3.960 0.012 0.000 0.284 70 G C -0.686 174.246 174.900 0.053 0.000 1.177 70 G CA -0.599 44.564 45.100 0.104 0.000 0.841 70 G HN 0.206 nan 8.290 nan 0.000 0.527 71 F N 0.840 120.937 119.950 0.245 0.000 2.450 71 F HA 0.642 5.175 4.527 0.010 0.000 0.332 71 F C -0.014 176.014 175.800 0.380 0.000 1.093 71 F CA -0.256 57.880 58.000 0.227 0.000 1.003 71 F CB 1.960 41.096 39.000 0.228 0.000 1.151 71 F HN 0.623 nan 8.300 nan 0.000 0.474 72 Y N 0.326 120.852 120.300 0.377 0.000 2.662 72 Y HA 0.527 5.083 4.550 0.011 0.000 0.334 72 Y C -0.887 175.157 175.900 0.241 0.000 1.185 72 Y CA -1.426 56.862 58.100 0.313 0.000 1.074 72 Y CB 0.428 38.983 38.460 0.158 0.000 1.330 72 Y HN 0.426 nan 8.280 nan 0.000 0.458 73 I N 0.519 121.342 120.570 0.422 0.000 2.729 73 I HA 0.054 4.232 4.170 0.012 0.000 0.256 73 I C 0.729 177.070 176.117 0.373 0.000 1.115 73 I CA 0.954 62.407 61.300 0.255 0.000 1.446 73 I CB 0.562 38.599 38.000 0.061 0.000 1.176 73 I HN 0.753 nan 8.210 nan 0.000 0.446 74 T N -0.387 114.388 114.554 0.369 0.000 2.797 74 T HA 0.175 4.532 4.350 0.012 0.000 0.279 74 T C 1.147 175.864 174.700 0.028 0.000 0.991 74 T CA -0.228 62.003 62.100 0.219 0.000 0.979 74 T CB 1.371 70.309 68.868 0.116 0.000 0.943 74 T HN 0.270 nan 8.240 nan 0.000 0.444 75 S N 4.969 120.505 115.700 -0.274 0.000 2.440 75 S HA -0.123 4.355 4.470 0.012 0.000 0.238 75 S C 1.698 176.034 174.600 -0.439 0.000 1.010 75 S CA 0.527 58.251 58.200 -0.795 0.000 0.972 75 S CB -0.315 62.555 63.200 -0.549 0.000 0.774 75 S HN 0.808 nan 8.310 nan 0.000 0.501 76 R N 1.008 121.373 120.500 -0.225 0.000 2.280 76 R HA 0.086 4.433 4.340 0.012 0.000 0.207 76 R C 0.009 176.188 176.300 -0.201 0.000 1.043 76 R CA 0.776 56.773 56.100 -0.173 0.000 1.006 76 R CB -0.541 29.701 30.300 -0.097 0.000 0.885 76 R HN 0.376 nan 8.270 nan 0.000 0.467 77 T N 2.014 116.444 114.554 -0.206 0.000 3.077 77 T HA 0.254 4.611 4.350 0.012 0.000 0.359 77 T C -0.498 173.959 174.700 -0.406 0.000 1.108 77 T CA -0.504 61.406 62.100 -0.317 0.000 1.170 77 T CB 1.599 70.352 68.868 -0.193 0.000 1.045 77 T HN 0.037 nan 8.240 nan 0.000 0.505 78 Q N 1.912 121.348 119.800 -0.608 0.000 2.257 78 Q HA 0.751 5.098 4.340 0.012 0.000 0.262 78 Q C -1.135 174.280 176.000 -0.976 0.000 0.997 78 Q CA -0.868 54.647 55.803 -0.480 0.000 0.873 78 Q CB 2.014 30.625 28.738 -0.211 0.000 1.312 78 Q HN 0.491 nan 8.270 nan 0.000 0.450 79 F N 0.021 120.040 119.950 0.115 0.000 2.588 79 F HA 0.342 4.874 4.527 0.009 0.000 0.314 79 F C 0.963 176.895 175.800 0.220 0.000 1.069 79 F CA -0.991 57.071 58.000 0.103 0.000 0.931 79 F CB 1.149 40.186 39.000 0.060 0.000 1.260 79 F HN 0.403 nan 8.300 nan 0.000 0.465 80 N N 0.161 119.049 118.700 0.313 0.000 2.457 80 N HA -0.029 4.718 4.740 0.012 0.000 0.180 80 N C -0.070 175.659 175.510 0.365 0.000 1.050 80 N CA 0.612 53.830 53.050 0.279 0.000 0.906 80 N CB 0.125 38.712 38.487 0.166 0.000 0.968 80 N HN 0.587 nan 8.380 nan 0.000 0.445 81 S N -1.238 114.631 115.700 0.283 0.000 2.570 81 S HA 0.318 4.795 4.470 0.012 0.000 0.270 81 S C 0.464 174.814 174.600 -0.417 0.000 1.149 81 S CA -0.827 57.357 58.200 -0.027 0.000 0.837 81 S CB 1.422 64.624 63.200 0.004 0.000 1.124 81 S HN -0.097 nan 8.310 nan 0.000 0.465 82 L N 1.563 122.163 121.223 -1.038 0.000 2.083 82 L HA 0.013 4.360 4.340 0.012 0.000 0.209 82 L C 2.459 179.174 176.870 -0.259 0.000 1.083 82 L CA 2.101 56.465 54.840 -0.793 0.000 0.752 82 L CB -1.182 40.423 42.059 -0.757 0.000 0.899 82 L HN 0.888 nan 8.230 nan 0.000 0.433 83 Q N -0.679 119.080 119.800 -0.069 0.000 2.096 83 Q HA -0.241 4.106 4.340 0.012 0.000 0.204 83 Q C 2.262 178.229 176.000 -0.055 0.000 0.982 83 Q CA 2.100 57.962 55.803 0.098 0.000 0.850 83 Q CB -0.343 28.483 28.738 0.147 0.000 0.901 83 Q HN 0.606 nan 8.270 nan 0.000 0.422 84 Q N -0.107 119.646 119.800 -0.079 0.000 2.119 84 Q HA -0.092 4.255 4.340 0.012 0.000 0.201 84 Q C 2.092 177.812 176.000 -0.467 0.000 0.972 84 Q CA 0.954 56.693 55.803 -0.106 0.000 0.847 84 Q CB -0.168 28.628 28.738 0.097 0.000 0.903 84 Q HN 0.397 nan 8.270 nan 0.000 0.433 85 L N 0.041 120.891 121.223 -0.623 0.000 2.017 85 L HA -0.188 4.160 4.340 0.012 0.000 0.208 85 L C 2.144 178.706 176.870 -0.513 0.000 1.073 85 L CA 0.988 55.231 54.840 -0.996 0.000 0.745 85 L CB -0.178 41.664 42.059 -0.361 0.000 0.894 85 L HN 0.039 nan 8.230 nan 0.000 0.432 86 V N 0.297 119.956 119.914 -0.426 0.000 2.295 86 V HA -0.316 3.811 4.120 0.012 0.000 0.246 86 V C 2.829 178.706 176.094 -0.362 0.000 1.049 86 V CA 1.782 63.789 62.300 -0.489 0.000 1.024 86 V CB -1.023 30.323 31.823 -0.794 0.000 0.648 86 V HN 0.628 nan 8.190 nan 0.000 0.447 87 A N -1.045 121.620 122.820 -0.258 0.000 1.902 87 A HA -0.292 4.036 4.320 0.012 0.000 0.217 87 A C 2.159 179.647 177.584 -0.160 0.000 1.181 87 A CA 2.200 54.143 52.037 -0.156 0.000 0.623 87 A CB -0.820 18.141 19.000 -0.066 0.000 0.818 87 A HN 0.680 nan 8.150 nan 0.000 0.443 88 Y N -0.986 119.079 120.300 -0.392 0.000 2.181 88 Y HA -0.260 4.297 4.550 0.011 0.000 0.288 88 Y C 2.009 177.693 175.900 -0.360 0.000 1.146 88 Y CA 2.040 59.903 58.100 -0.395 0.000 1.164 88 Y CB -0.379 37.648 38.460 -0.722 0.000 0.982 88 Y HN 0.389 nan 8.280 nan 0.000 0.515 89 Y N -0.798 119.416 120.300 -0.143 0.000 2.571 89 Y HA -0.095 4.462 4.550 0.013 0.000 0.294 89 Y C 2.442 178.170 175.900 -0.287 0.000 1.141 89 Y CA 0.888 58.864 58.100 -0.206 0.000 1.308 89 Y CB -0.076 38.258 38.460 -0.210 0.000 1.002 89 Y HN 0.068 nan 8.280 nan 0.000 0.551 90 S N -0.599 114.980 115.700 -0.201 0.000 2.489 90 S HA -0.051 4.426 4.470 0.012 0.000 0.228 90 S C 1.755 176.244 174.600 -0.185 0.000 0.995 90 S CA 0.762 58.843 58.200 -0.199 0.000 0.934 90 S CB 0.052 63.146 63.200 -0.178 0.000 0.771 90 S HN 0.325 nan 8.310 nan 0.000 0.522 91 K N 0.314 120.567 120.400 -0.246 0.000 2.365 91 K HA 0.210 4.537 4.320 0.012 0.000 0.195 91 K C -0.025 176.219 176.600 -0.594 0.000 1.079 91 K CA 0.445 56.506 56.287 -0.376 0.000 0.979 91 K CB 0.316 32.568 32.500 -0.414 0.000 0.929 91 K HN 0.432 nan 8.250 nan 0.000 0.523 92 H N -0.645 118.151 119.070 -0.457 0.000 2.547 92 H HA 0.358 4.921 4.556 0.012 0.000 0.342 92 H C 0.387 175.607 175.328 -0.180 0.000 1.048 92 H CA -0.239 55.574 56.048 -0.392 0.000 1.204 92 H CB 2.287 31.634 29.762 -0.691 0.000 1.493 92 H HN -0.028 nan 8.280 nan 0.000 0.511 93 A N 2.951 125.746 122.820 -0.042 0.000 1.898 93 A HA -0.090 4.238 4.320 0.012 0.000 0.214 93 A C 0.720 178.354 177.584 0.084 0.000 1.183 93 A CA 1.164 53.188 52.037 -0.022 0.000 0.622 93 A CB -0.035 18.901 19.000 -0.107 0.000 0.824 93 A HN 0.902 nan 8.150 nan 0.000 0.444 94 D N -2.099 118.364 120.400 0.105 0.000 3.771 94 D HA -0.214 4.434 4.640 0.012 0.000 0.145 94 D C 1.183 177.525 176.300 0.070 0.000 0.892 94 D CA 2.247 56.334 54.000 0.144 0.000 1.080 94 D CB -1.480 39.507 40.800 0.312 0.000 0.498 94 D HN 0.524 nan 8.370 nan 0.000 0.499 95 G N 0.122 108.954 108.800 0.053 0.000 3.141 95 G HA2 0.388 4.355 3.960 0.012 0.000 0.218 95 G HA3 0.388 4.355 3.960 0.012 0.000 0.218 95 G C 0.657 175.495 174.900 -0.103 0.000 1.170 95 G CA -0.073 45.023 45.100 -0.007 0.000 0.769 95 G HN 0.293 nan 8.290 nan 0.000 0.546 96 L N 0.384 121.487 121.223 -0.200 0.000 2.456 96 L HA 0.117 4.464 4.340 0.012 0.000 0.257 96 L C 2.358 179.195 176.870 -0.055 0.000 1.162 96 L CA -0.907 53.721 54.840 -0.352 0.000 0.808 96 L CB 1.026 42.795 42.059 -0.483 0.000 1.136 96 L HN 0.272 nan 8.230 nan 0.000 0.466 97 C N -1.306 118.053 119.300 0.099 0.000 2.419 97 C HA -0.017 4.451 4.460 0.012 0.000 0.281 97 C C 0.900 175.989 174.990 0.165 0.000 1.336 97 C CA 0.269 59.378 59.018 0.152 0.000 1.770 97 C CB -1.206 26.652 27.740 0.198 0.000 1.929 97 C HN 0.852 nan 8.230 nan 0.000 0.509 98 H N 0.260 119.336 119.070 0.009 0.000 2.987 98 H HA 0.326 4.889 4.556 0.012 0.000 0.316 98 H C -0.871 174.436 175.328 -0.035 0.000 1.380 98 H CA -0.442 55.606 56.048 -0.001 0.000 1.160 98 H CB 1.329 31.105 29.762 0.025 0.000 1.865 98 H HN 0.469 nan 8.280 nan 0.000 0.521 99 R N 2.823 123.162 120.500 -0.268 0.000 2.594 99 R HA 0.317 4.665 4.340 0.012 0.000 0.272 99 R C -0.425 175.921 176.300 0.077 0.000 1.074 99 R CA -0.536 55.501 56.100 -0.104 0.000 1.105 99 R CB 0.508 30.692 30.300 -0.194 0.000 1.008 99 R HN 0.283 nan 8.270 nan 0.000 0.472 100 L N 3.378 124.534 121.223 -0.112 0.000 2.462 100 L HA 0.068 4.415 4.340 0.012 0.000 0.272 100 L C 1.352 178.197 176.870 -0.042 0.000 1.166 100 L CA -0.018 54.666 54.840 -0.260 0.000 0.880 100 L CB 0.943 42.418 42.059 -0.974 0.000 1.142 100 L HN 1.044 nan 8.230 nan 0.000 0.473 101 T N -1.984 112.666 114.554 0.159 0.000 3.151 101 T HA 0.063 4.421 4.350 0.012 0.000 0.239 101 T C 0.731 175.576 174.700 0.242 0.000 0.979 101 T CA 0.196 62.400 62.100 0.173 0.000 1.194 101 T CB 0.660 69.608 68.868 0.133 0.000 0.982 101 T HN 0.484 nan 8.240 nan 0.000 0.428 102 T N 1.735 116.456 114.554 0.277 0.000 2.886 102 T HA 0.584 4.941 4.350 0.012 0.000 0.292 102 T C -0.994 173.721 174.700 0.024 0.000 1.012 102 T CA -0.595 61.608 62.100 0.172 0.000 0.982 102 T CB 1.689 70.604 68.868 0.077 0.000 1.018 102 T HN 0.229 nan 8.240 nan 0.000 0.451 103 V N 4.300 124.146 119.914 -0.114 0.000 2.529 103 V HA 0.116 4.243 4.120 0.012 0.000 0.292 103 V C 1.429 177.417 176.094 -0.176 0.000 1.028 103 V CA -0.578 61.502 62.300 -0.365 0.000 1.074 103 V CB 0.238 32.002 31.823 -0.098 0.000 0.958 103 V HN 1.115 nan 8.190 nan 0.000 0.481 104 C N 8.906 128.050 119.300 -0.259 0.000 2.523 104 C HA 0.166 4.634 4.460 0.012 0.000 0.406 104 C C -1.115 173.909 174.990 0.055 0.000 1.449 104 C CA -0.924 58.013 59.018 -0.135 0.000 1.588 104 C CB -0.467 27.088 27.740 -0.308 0.000 2.514 104 C HN 0.819 nan 8.230 nan 0.000 0.606 105 P HA 0.000 nan 4.420 nan 0.000 0.216 105 P CA 0.000 63.151 63.100 0.085 0.000 0.800 105 P CB 0.000 31.723 31.700 0.039 0.000 0.726