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 3po8_1_A DATA FIRST_RESID 3 DATA SEQUENCE GTSVTLQLDD GSGRTYQLRE GSNIIGRGQD AQFRLPDTGV SRRHLEIRWD DATA SEQUENCE GQVALLADLN STNGTTVNNA PVQEWQLADG DVIRLGHSEI IVRMHPLT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 3 G C 0.000 174.919 174.900 0.032 0.000 0.946 3 G CA 0.000 45.108 45.100 0.013 0.000 0.502 4 T N -0.237 114.364 114.554 0.078 0.000 2.906 4 T HA 0.800 5.153 4.350 0.004 0.000 0.295 4 T C -0.439 174.337 174.700 0.127 0.000 1.061 4 T CA -0.538 61.617 62.100 0.091 0.000 1.000 4 T CB 1.813 70.810 68.868 0.215 0.000 1.103 4 T HN 0.912 nan 8.240 nan 0.000 0.486 5 S N 0.646 116.193 115.700 -0.255 0.000 2.599 5 S HA 0.812 5.284 4.470 0.004 0.000 0.287 5 S C -1.426 172.818 174.600 -0.593 0.000 1.105 5 S CA -0.539 57.404 58.200 -0.428 0.000 0.899 5 S CB 1.210 64.038 63.200 -0.621 0.000 1.100 5 S HN 0.488 nan 8.310 nan 0.000 0.482 6 V N 3.142 122.664 119.914 -0.652 0.000 2.588 6 V HA 0.642 4.765 4.120 0.004 0.000 0.304 6 V C -0.001 175.888 176.094 -0.342 0.000 1.042 6 V CA -0.642 61.343 62.300 -0.526 0.000 0.877 6 V CB 1.733 33.086 31.823 -0.784 0.000 0.996 6 V HN 1.039 nan 8.190 nan 0.000 0.425 7 T N 3.011 117.469 114.554 -0.161 0.000 2.888 7 T HA 0.821 5.174 4.350 0.004 0.000 0.284 7 T C -0.808 173.832 174.700 -0.101 0.000 1.017 7 T CA -0.727 61.292 62.100 -0.135 0.000 1.022 7 T CB 1.565 70.395 68.868 -0.065 0.000 1.013 7 T HN 0.367 nan 8.240 nan 0.000 0.465 8 L N 2.102 123.259 121.223 -0.109 0.000 2.325 8 L HA 0.555 4.897 4.340 0.004 0.000 0.281 8 L C -0.143 176.724 176.870 -0.005 0.000 1.004 8 L CA -0.774 54.050 54.840 -0.025 0.000 0.823 8 L CB 1.830 43.895 42.059 0.011 0.000 1.236 8 L HN 0.736 nan 8.230 nan 0.000 0.415 9 Q N 3.561 123.402 119.800 0.067 0.000 2.325 9 Q HA 0.487 4.829 4.340 0.004 0.000 0.270 9 Q C -1.224 174.862 176.000 0.144 0.000 1.020 9 Q CA -0.676 55.186 55.803 0.097 0.000 0.785 9 Q CB 2.091 30.854 28.738 0.041 0.000 1.259 9 Q HN 0.611 nan 8.270 nan 0.000 0.452 10 L N 3.232 124.578 121.223 0.206 0.000 2.453 10 L HA 0.074 4.416 4.340 0.004 0.000 0.272 10 L C 0.245 177.152 176.870 0.062 0.000 1.182 10 L CA 0.268 55.181 54.840 0.122 0.000 0.858 10 L CB 0.550 42.667 42.059 0.096 0.000 1.120 10 L HN 0.742 nan 8.230 nan 0.000 0.474 11 D N 1.365 121.784 120.400 0.032 0.000 3.058 11 D HA 0.016 4.658 4.640 0.004 0.000 0.272 11 D C 0.540 176.844 176.300 0.007 0.000 1.350 11 D CA -0.143 53.868 54.000 0.018 0.000 0.863 11 D CB 0.238 41.045 40.800 0.011 0.000 1.064 11 D HN 0.510 nan 8.370 nan 0.000 0.488 12 D N -1.095 119.309 120.400 0.007 0.000 2.369 12 D HA 0.158 4.800 4.640 0.004 0.000 0.211 12 D C 1.487 177.787 176.300 -0.001 0.000 1.077 12 D CA 0.495 54.494 54.000 -0.002 0.000 0.842 12 D CB 0.251 41.044 40.800 -0.012 0.000 0.947 12 D HN 0.278 nan 8.370 nan 0.000 0.509 13 G N 0.622 109.425 108.800 0.005 0.000 2.259 13 G HA2 -0.343 3.619 3.960 0.004 0.000 0.217 13 G HA3 -0.343 3.619 3.960 0.004 0.000 0.217 13 G C 1.237 176.142 174.900 0.008 0.000 1.001 13 G CA 0.641 45.744 45.100 0.004 0.000 0.627 13 G HN 0.611 nan 8.290 nan 0.000 0.501 14 S N 0.593 116.301 115.700 0.013 0.000 2.461 14 S HA 0.357 4.829 4.470 0.004 0.000 0.228 14 S C 2.471 177.089 174.600 0.029 0.000 1.005 14 S CA 1.692 59.904 58.200 0.020 0.000 0.942 14 S CB -0.200 63.014 63.200 0.023 0.000 0.776 14 S HN 2.413 nan 8.310 nan 0.000 0.514 15 G N 1.586 110.406 108.800 0.034 0.000 2.186 15 G HA2 -0.381 3.582 3.960 0.004 0.000 0.266 15 G HA3 -0.381 3.582 3.960 0.004 0.000 0.266 15 G C 0.176 175.114 174.900 0.063 0.000 0.982 15 G CA 0.481 45.604 45.100 0.039 0.000 0.670 15 G HN 0.800 nan 8.290 nan 0.000 0.533 16 R N 0.645 121.202 120.500 0.095 0.000 2.585 16 R HA 0.406 4.749 4.340 0.004 0.000 0.275 16 R C -0.254 176.166 176.300 0.200 0.000 1.018 16 R CA 1.117 57.307 56.100 0.150 0.000 1.072 16 R CB 0.215 30.631 30.300 0.194 0.000 0.953 16 R HN 0.143 nan 8.270 nan 0.000 0.419 17 T N 3.856 118.470 114.554 0.100 0.000 2.893 17 T HA 0.304 4.657 4.350 0.004 0.000 0.291 17 T C -1.752 172.817 174.700 -0.218 0.000 1.028 17 T CA -0.458 61.613 62.100 -0.048 0.000 0.995 17 T CB 1.069 69.906 68.868 -0.052 0.000 1.051 17 T HN 0.511 nan 8.240 nan 0.000 0.470 18 Y N 1.937 121.844 120.300 -0.656 0.000 2.406 18 Y HA 0.545 5.102 4.550 0.011 0.000 0.340 18 Y C -0.481 175.172 175.900 -0.411 0.000 0.975 18 Y CA -0.907 56.778 58.100 -0.691 0.000 1.056 18 Y CB 1.718 39.340 38.460 -1.397 0.000 1.210 18 Y HN 0.589 nan 8.280 nan 0.000 0.448 19 Q N 6.023 125.262 119.800 -0.934 0.000 2.278 19 Q HA 0.483 4.826 4.340 0.004 0.000 0.257 19 Q C -1.166 174.254 176.000 -0.968 0.000 0.928 19 Q CA -0.707 54.673 55.803 -0.705 0.000 0.932 19 Q CB 0.920 29.418 28.738 -0.400 0.000 1.221 19 Q HN 0.833 nan 8.270 nan 0.000 0.434 20 L N 4.002 124.847 121.223 -0.630 0.000 2.485 20 L HA 0.177 4.520 4.340 0.004 0.000 0.275 20 L C 0.418 177.125 176.870 -0.271 0.000 1.207 20 L CA 0.418 54.996 54.840 -0.436 0.000 0.855 20 L CB 0.207 41.916 42.059 -0.584 0.000 1.114 20 L HN 0.618 nan 8.230 nan 0.000 0.485 21 R N 1.574 122.057 120.500 -0.027 0.000 2.643 21 R HA 0.283 4.626 4.340 0.004 0.000 0.272 21 R C -0.357 176.134 176.300 0.318 0.000 0.995 21 R CA -0.933 55.241 56.100 0.124 0.000 1.032 21 R CB 1.258 31.617 30.300 0.098 0.000 1.126 21 R HN 0.528 nan 8.270 nan 0.000 0.505 22 E N 0.681 121.056 120.200 0.292 0.000 2.452 22 E HA 0.171 4.523 4.350 0.004 0.000 0.261 22 E C 0.255 176.947 176.600 0.153 0.000 0.987 22 E CA 1.015 57.537 56.400 0.203 0.000 0.926 22 E CB 0.394 30.134 29.700 0.066 0.000 0.934 22 E HN 0.711 nan 8.360 nan 0.000 0.452 23 G N 2.733 111.615 108.800 0.138 0.000 2.451 23 G HA2 -0.229 3.733 3.960 0.004 0.000 0.208 23 G HA3 -0.229 3.733 3.960 0.004 0.000 0.208 23 G C -0.438 174.550 174.900 0.147 0.000 1.248 23 G CA -0.225 44.942 45.100 0.111 0.000 0.989 23 G HN 0.719 nan 8.290 nan 0.000 0.559 24 S N 0.596 116.368 115.700 0.118 0.000 2.513 24 S HA 0.579 5.051 4.470 0.004 0.000 0.276 24 S C -0.077 174.604 174.600 0.135 0.000 1.254 24 S CA -0.293 57.978 58.200 0.118 0.000 1.053 24 S CB 0.134 63.385 63.200 0.085 0.000 0.958 24 S HN 0.648 nan 8.310 nan 0.000 0.491 25 N N 5.220 124.006 118.700 0.144 0.000 2.531 25 N HA 0.304 5.046 4.740 0.004 0.000 0.268 25 N C -1.166 174.392 175.510 0.079 0.000 1.023 25 N CA -0.533 52.605 53.050 0.146 0.000 0.896 25 N CB 1.199 39.832 38.487 0.243 0.000 1.233 25 N HN 0.511 nan 8.380 nan 0.000 0.512 26 I N 3.368 123.960 120.570 0.036 0.000 2.342 26 I HA 0.396 4.568 4.170 0.004 0.000 0.291 26 I C 0.598 176.707 176.117 -0.013 0.000 1.010 26 I CA -0.446 60.869 61.300 0.024 0.000 1.308 26 I CB 0.972 38.986 38.000 0.025 0.000 1.400 26 I HN 0.308 nan 8.210 nan 0.000 0.488 27 I N 5.106 125.683 120.570 0.012 0.000 2.377 27 I HA 0.731 4.904 4.170 0.004 0.000 0.293 27 I C 0.572 176.682 176.117 -0.011 0.000 0.987 27 I CA -0.103 61.187 61.300 -0.017 0.000 1.185 27 I CB 1.898 39.901 38.000 0.005 0.000 1.341 27 I HN 0.739 nan 8.210 nan 0.000 0.455 28 G N 4.358 113.120 108.800 -0.063 0.000 2.430 28 G HA2 0.210 4.173 3.960 0.004 0.000 0.300 28 G HA3 0.210 4.173 3.960 0.004 0.000 0.300 28 G C -0.343 174.514 174.900 -0.072 0.000 1.330 28 G CA -0.700 44.383 45.100 -0.029 0.000 0.813 28 G HN 0.568 nan 8.290 nan 0.000 0.487 29 R N -0.567 119.910 120.500 -0.037 0.000 2.246 29 R HA 0.257 4.600 4.340 0.004 0.000 0.199 29 R C 1.288 177.569 176.300 -0.032 0.000 0.984 29 R CA 0.921 56.993 56.100 -0.045 0.000 1.015 29 R CB -0.271 30.015 30.300 -0.022 0.000 0.930 29 R HN 0.676 nan 8.270 nan 0.000 0.475 30 G N 0.234 109.023 108.800 -0.018 0.000 2.537 30 G HA2 -0.026 3.936 3.960 0.004 0.000 0.273 30 G HA3 -0.026 3.936 3.960 0.004 0.000 0.273 30 G C 0.274 175.167 174.900 -0.012 0.000 1.189 30 G CA -0.475 44.619 45.100 -0.010 0.000 0.881 30 G HN 0.450 nan 8.290 nan 0.000 0.535 31 Q N -0.480 119.317 119.800 -0.005 0.000 2.369 31 Q HA -0.079 4.263 4.340 0.004 0.000 0.206 31 Q C 0.956 176.959 176.000 0.005 0.000 0.963 31 Q CA 1.520 57.322 55.803 -0.000 0.000 0.894 31 Q CB -0.024 28.716 28.738 0.003 0.000 0.965 31 Q HN 0.578 nan 8.270 nan 0.000 0.475 32 D N 1.170 121.573 120.400 0.006 0.000 2.355 32 D HA 0.075 4.718 4.640 0.004 0.000 0.218 32 D C 0.339 176.644 176.300 0.009 0.000 1.004 32 D CA 0.457 54.464 54.000 0.011 0.000 0.880 32 D CB -0.120 40.687 40.800 0.013 0.000 0.911 32 D HN 0.373 nan 8.370 nan 0.000 0.528 33 A N 0.384 123.202 122.820 -0.003 0.000 2.462 33 A HA 0.140 4.462 4.320 0.004 0.000 0.243 33 A C 1.095 178.665 177.584 -0.024 0.000 1.076 33 A CA -0.245 51.782 52.037 -0.017 0.000 0.773 33 A CB 0.488 19.466 19.000 -0.038 0.000 1.010 33 A HN -0.030 nan 8.150 nan 0.000 0.493 34 Q N 0.260 120.027 119.800 -0.055 0.000 2.123 34 Q HA 0.086 4.429 4.340 0.004 0.000 0.199 34 Q C -0.331 175.513 176.000 -0.261 0.000 0.966 34 Q CA 1.275 57.011 55.803 -0.111 0.000 0.845 34 Q CB 0.090 28.762 28.738 -0.110 0.000 0.907 34 Q HN 0.636 nan 8.270 nan 0.000 0.439 35 F N 0.861 120.503 119.950 -0.512 0.000 2.500 35 F HA 0.426 4.958 4.527 0.009 0.000 0.349 35 F C -0.837 174.832 175.800 -0.218 0.000 1.127 35 F CA -1.520 56.204 58.000 -0.459 0.000 0.998 35 F CB 0.789 39.413 39.000 -0.627 0.000 1.237 35 F HN -0.273 nan 8.300 nan 0.000 0.439 36 R N 6.962 127.376 120.500 -0.143 0.000 2.294 36 R HA 0.635 4.978 4.340 0.004 0.000 0.319 36 R C -1.606 174.519 176.300 -0.293 0.000 0.984 36 R CA -0.492 55.502 56.100 -0.176 0.000 0.861 36 R CB 0.853 31.111 30.300 -0.070 0.000 1.104 36 R HN 0.719 nan 8.270 nan 0.000 0.451 37 L N 6.627 127.682 121.223 -0.281 0.000 2.322 37 L HA 0.476 4.819 4.340 0.004 0.000 0.281 37 L C -1.909 174.868 176.870 -0.155 0.000 1.014 37 L CA -2.140 52.532 54.840 -0.280 0.000 0.815 37 L CB 2.238 44.107 42.059 -0.317 0.000 1.247 37 L HN 0.546 nan 8.230 nan 0.000 0.421 38 P HA 0.149 nan 4.420 nan 0.000 0.225 38 P C -1.221 176.042 177.300 -0.062 0.000 1.830 38 P CA 0.050 63.103 63.100 -0.077 0.000 1.051 38 P CB 0.342 32.002 31.700 -0.067 0.000 1.929 39 D N 1.377 121.749 120.400 -0.048 0.000 2.763 39 D HA 0.074 4.717 4.640 0.004 0.000 0.235 39 D C 1.125 177.442 176.300 0.029 0.000 1.334 39 D CA -0.247 53.754 54.000 0.001 0.000 0.950 39 D CB 1.553 42.348 40.800 -0.008 0.000 1.433 39 D HN 0.010 nan 8.370 nan 0.000 0.580 40 T N 0.040 114.627 114.554 0.056 0.000 3.072 40 T HA 0.080 4.432 4.350 0.004 0.000 0.266 40 T C 1.645 176.395 174.700 0.082 0.000 1.127 40 T CA 0.802 62.935 62.100 0.054 0.000 1.107 40 T CB 0.066 68.958 68.868 0.040 0.000 0.910 40 T HN 0.335 nan 8.240 nan 0.000 0.513 41 G N 0.712 109.587 108.800 0.126 0.000 2.880 41 G HA2 0.330 4.293 3.960 0.004 0.000 0.209 41 G HA3 0.330 4.293 3.960 0.004 0.000 0.209 41 G C 0.259 175.173 174.900 0.023 0.000 1.157 41 G CA -0.209 44.911 45.100 0.034 0.000 0.779 41 G HN 0.499 nan 8.290 nan 0.000 0.539 42 V N 1.342 121.267 119.914 0.019 0.000 2.439 42 V HA 0.357 4.480 4.120 0.004 0.000 0.282 42 V C 0.402 176.588 176.094 0.154 0.000 1.039 42 V CA -0.631 61.682 62.300 0.023 0.000 0.913 42 V CB 1.477 33.212 31.823 -0.146 0.000 0.983 42 V HN 0.145 nan 8.190 nan 0.000 0.460 43 S N 3.944 119.869 115.700 0.375 0.000 2.600 43 S HA 0.211 4.684 4.470 0.004 0.000 0.265 43 S C 1.362 176.017 174.600 0.091 0.000 1.325 43 S CA -0.488 57.799 58.200 0.145 0.000 1.002 43 S CB 0.667 63.879 63.200 0.020 0.000 0.921 43 S HN 0.714 nan 8.310 nan 0.000 0.554 44 R N 0.825 121.348 120.500 0.038 0.000 2.083 44 R HA -0.047 4.295 4.340 0.004 0.000 0.237 44 R C 0.238 176.553 176.300 0.025 0.000 1.137 44 R CA 1.286 57.398 56.100 0.020 0.000 0.951 44 R CB -0.032 30.273 30.300 0.009 0.000 0.851 44 R HN 0.451 nan 8.270 nan 0.000 0.434 45 R N -0.383 120.134 120.500 0.028 0.000 2.358 45 R HA 0.143 4.486 4.340 0.004 0.000 0.309 45 R C -0.342 175.987 176.300 0.049 0.000 1.026 45 R CA -0.179 55.942 56.100 0.034 0.000 0.909 45 R CB 1.302 31.612 30.300 0.017 0.000 1.153 45 R HN 0.242 nan 8.270 nan 0.000 0.515 46 H N 2.159 121.216 119.070 -0.022 0.000 2.406 46 H HA 0.192 4.750 4.556 0.004 0.000 0.304 46 H C 0.062 175.383 175.328 -0.012 0.000 1.042 46 H CA 0.743 56.777 56.048 -0.023 0.000 1.360 46 H CB 0.580 30.319 29.762 -0.039 0.000 1.448 46 H HN 0.391 nan 8.280 nan 0.000 0.553 47 L N -0.651 120.685 121.223 0.187 0.000 2.479 47 L HA 0.482 4.825 4.340 0.004 0.000 0.255 47 L C -1.334 175.591 176.870 0.091 0.000 1.026 47 L CA -1.208 53.708 54.840 0.126 0.000 0.842 47 L CB 2.123 44.280 42.059 0.162 0.000 1.444 47 L HN 0.268 nan 8.230 nan 0.000 0.409 48 E N 1.102 121.353 120.200 0.084 0.000 2.227 48 E HA 0.780 5.132 4.350 0.004 0.000 0.268 48 E C -1.410 175.254 176.600 0.107 0.000 0.907 48 E CA -0.826 55.626 56.400 0.087 0.000 0.786 48 E CB 2.541 32.287 29.700 0.077 0.000 1.191 48 E HN 0.666 nan 8.360 nan 0.000 0.411 49 I N 2.543 123.186 120.570 0.122 0.000 2.389 49 I HA 0.365 4.537 4.170 0.004 0.000 0.288 49 I C -0.151 176.071 176.117 0.175 0.000 0.999 49 I CA -0.853 60.535 61.300 0.147 0.000 1.129 49 I CB 1.588 39.672 38.000 0.140 0.000 1.288 49 I HN 0.399 nan 8.210 nan 0.000 0.444 50 R N 6.139 126.749 120.500 0.184 0.000 2.229 50 R HA 0.345 4.687 4.340 0.004 0.000 0.328 50 R C -1.248 175.227 176.300 0.292 0.000 1.009 50 R CA -0.486 55.730 56.100 0.193 0.000 0.864 50 R CB 1.934 32.312 30.300 0.129 0.000 1.085 50 R HN 0.656 nan 8.270 nan 0.000 0.453 51 W N 5.371 126.695 121.300 0.040 0.000 2.739 51 W HA 0.139 4.797 4.660 -0.003 0.000 0.331 51 W C -0.740 175.786 176.519 0.012 0.000 1.049 51 W CA -0.668 56.691 57.345 0.025 0.000 1.234 51 W CB 1.667 31.140 29.460 0.023 0.000 1.404 51 W HN 0.678 nan 8.180 nan 0.000 0.477 52 D N 2.710 122.741 120.400 -0.614 0.000 2.538 52 D HA 0.201 4.844 4.640 0.004 0.000 0.231 52 D C 1.260 177.022 176.300 -0.896 0.000 1.229 52 D CA 0.148 53.801 54.000 -0.578 0.000 0.828 52 D CB 0.207 40.813 40.800 -0.323 0.000 1.035 52 D HN 0.752 nan 8.370 nan 0.000 0.495 53 G N 0.284 107.968 108.800 -1.860 0.000 2.205 53 G HA2 -0.325 3.638 3.960 0.004 0.000 0.261 53 G HA3 -0.325 3.638 3.960 0.004 0.000 0.261 53 G C 0.954 175.237 174.900 -1.028 0.000 0.980 53 G CA 0.596 44.927 45.100 -1.282 0.000 0.632 53 G HN 0.399 nan 8.290 nan 0.000 0.533 54 Q N -1.547 117.579 119.800 -1.124 0.000 2.563 54 Q HA 0.352 4.695 4.340 0.004 0.000 0.236 54 Q C 0.499 176.383 176.000 -0.194 0.000 0.792 54 Q CA 0.926 56.464 55.803 -0.441 0.000 0.960 54 Q CB 1.283 29.864 28.738 -0.262 0.000 1.304 54 Q HN 0.499 nan 8.270 nan 0.000 0.566 55 V N 1.415 121.192 119.914 -0.228 0.000 2.540 55 V HA 0.696 4.818 4.120 0.004 0.000 0.302 55 V C -0.889 175.402 176.094 0.328 0.000 1.035 55 V CA -0.817 61.541 62.300 0.096 0.000 0.873 55 V CB 1.608 33.436 31.823 0.008 0.000 0.992 55 V HN 0.242 nan 8.190 nan 0.000 0.428 56 A N 6.382 129.485 122.820 0.471 0.000 2.256 56 A HA 0.820 5.142 4.320 0.004 0.000 0.317 56 A C -0.766 176.970 177.584 0.253 0.000 1.318 56 A CA -0.402 51.901 52.037 0.443 0.000 0.894 56 A CB 0.308 19.484 19.000 0.294 0.000 1.165 56 A HN 0.800 nan 8.150 nan 0.000 0.525 57 L N 3.579 124.931 121.223 0.216 0.000 2.280 57 L HA 0.454 4.797 4.340 0.004 0.000 0.287 57 L C -0.255 176.721 176.870 0.176 0.000 1.023 57 L CA -0.440 54.501 54.840 0.168 0.000 0.819 57 L CB 1.425 43.555 42.059 0.118 0.000 1.212 57 L HN 0.730 nan 8.230 nan 0.000 0.420 58 L N 3.788 125.134 121.223 0.206 0.000 2.312 58 L HA 0.804 5.146 4.340 0.004 0.000 0.281 58 L C -0.210 176.757 176.870 0.162 0.000 1.070 58 L CA -0.059 54.892 54.840 0.185 0.000 0.805 58 L CB 1.314 43.494 42.059 0.202 0.000 1.174 58 L HN 0.745 nan 8.230 nan 0.000 0.434 59 A N 3.621 126.515 122.820 0.122 0.000 2.381 59 A HA 0.342 4.664 4.320 0.004 0.000 0.299 59 A C -1.162 176.467 177.584 0.075 0.000 1.049 59 A CA -0.650 51.445 52.037 0.097 0.000 0.715 59 A CB 1.147 20.194 19.000 0.078 0.000 1.222 59 A HN 0.803 nan 8.150 nan 0.000 0.428 60 D N 1.798 122.233 120.400 0.058 0.000 2.425 60 D HA 0.300 4.942 4.640 0.004 0.000 0.247 60 D C -0.047 176.245 176.300 -0.012 0.000 1.147 60 D CA 0.166 54.177 54.000 0.018 0.000 0.879 60 D CB 0.443 41.241 40.800 -0.004 0.000 1.179 60 D HN 0.411 nan 8.370 nan 0.000 0.456 61 L N 4.320 125.515 121.223 -0.047 0.000 2.865 61 L HA 0.208 4.551 4.340 0.004 0.000 0.233 61 L C 0.484 177.307 176.870 -0.079 0.000 1.320 61 L CA -0.416 54.399 54.840 -0.043 0.000 1.225 61 L CB -0.811 41.234 42.059 -0.022 0.000 1.542 61 L HN 0.613 nan 8.230 nan 0.000 0.432 62 N N 0.950 119.603 118.700 -0.078 0.000 2.725 62 N HA -0.197 4.545 4.740 0.004 0.000 0.251 62 N C 0.255 175.687 175.510 -0.131 0.000 1.031 62 N CA 0.819 53.821 53.050 -0.081 0.000 0.720 62 N CB -0.550 37.907 38.487 -0.050 0.000 0.930 62 N HN 0.657 nan 8.380 nan 0.000 0.543 63 S N -2.338 113.222 115.700 -0.233 0.000 2.593 63 S HA 0.249 4.722 4.470 0.004 0.000 0.269 63 S C 1.634 176.106 174.600 -0.214 0.000 1.334 63 S CA 0.304 58.283 58.200 -0.368 0.000 1.015 63 S CB 1.162 63.773 63.200 -0.982 0.000 0.912 63 S HN 0.246 nan 8.310 nan 0.000 0.541 64 T N 1.932 116.394 114.554 -0.152 0.000 2.777 64 T HA -0.050 4.303 4.350 0.004 0.000 0.266 64 T C 1.256 175.923 174.700 -0.054 0.000 1.040 64 T CA 1.431 63.488 62.100 -0.071 0.000 1.141 64 T CB -0.433 68.415 68.868 -0.035 0.000 0.868 64 T HN 0.670 nan 8.240 nan 0.000 0.444 65 N N 0.262 118.941 118.700 -0.034 0.000 2.236 65 N HA 0.279 5.021 4.740 0.004 0.000 0.196 65 N C 0.931 176.445 175.510 0.008 0.000 1.114 65 N CA 0.564 53.615 53.050 0.001 0.000 0.859 65 N CB 0.753 39.253 38.487 0.022 0.000 0.982 65 N HN 0.519 nan 8.380 nan 0.000 0.493 66 G N 0.095 108.878 108.800 -0.028 0.000 2.796 66 G HA2 -0.205 3.758 3.960 0.004 0.000 0.571 66 G HA3 -0.205 3.758 3.960 0.004 0.000 0.571 66 G C -0.875 174.107 174.900 0.136 0.000 1.370 66 G CA -0.491 44.606 45.100 -0.004 0.000 0.856 66 G HN 0.148 nan 8.290 nan 0.000 0.538 67 T N 0.594 115.196 114.554 0.079 0.000 2.893 67 T HA 0.808 5.161 4.350 0.004 0.000 0.293 67 T C 0.265 174.947 174.700 -0.030 0.000 1.027 67 T CA 0.271 62.415 62.100 0.074 0.000 0.988 67 T CB 1.845 70.772 68.868 0.098 0.000 1.043 67 T HN 1.606 nan 8.240 nan 0.000 0.461 68 T N -0.876 113.628 114.554 -0.084 0.000 2.908 68 T HA 0.803 5.156 4.350 0.004 0.000 0.290 68 T C -0.889 173.650 174.700 -0.269 0.000 1.034 68 T CA -0.751 61.253 62.100 -0.160 0.000 1.010 68 T CB 1.380 70.171 68.868 -0.129 0.000 1.068 68 T HN 0.343 nan 8.240 nan 0.000 0.481 69 V N 3.028 122.663 119.914 -0.466 0.000 2.531 69 V HA 0.436 4.558 4.120 0.004 0.000 0.301 69 V C -0.256 175.511 176.094 -0.545 0.000 1.034 69 V CA -1.090 60.815 62.300 -0.657 0.000 0.865 69 V CB 1.095 32.109 31.823 -1.348 0.000 0.995 69 V HN 1.069 nan 8.190 nan 0.000 0.424 70 N N 4.380 122.905 118.700 -0.292 0.000 2.727 70 N HA -0.206 4.537 4.740 0.004 0.000 0.249 70 N C 0.552 175.992 175.510 -0.115 0.000 1.048 70 N CA 1.075 54.039 53.050 -0.143 0.000 0.714 70 N CB -1.073 37.378 38.487 -0.060 0.000 0.959 70 N HN 0.901 nan 8.380 nan 0.000 0.544 71 N N -3.462 115.161 118.700 -0.128 0.000 2.741 71 N HA -0.218 4.525 4.740 0.004 0.000 0.251 71 N C -0.119 175.343 175.510 -0.081 0.000 1.112 71 N CA 1.397 54.394 53.050 -0.089 0.000 0.750 71 N CB -1.283 37.175 38.487 -0.049 0.000 1.119 71 N HN 0.725 nan 8.380 nan 0.000 0.561 72 A N 0.458 123.200 122.820 -0.131 0.000 2.304 72 A HA 0.642 4.965 4.320 0.004 0.000 0.323 72 A C -2.212 175.313 177.584 -0.098 0.000 1.195 72 A CA -1.351 50.639 52.037 -0.079 0.000 0.826 72 A CB 1.371 20.351 19.000 -0.035 0.000 1.184 72 A HN -0.070 nan 8.150 nan 0.000 0.496 73 P HA 0.313 nan 4.420 nan 0.000 0.271 73 P C -0.350 176.961 177.300 0.018 0.000 1.216 73 P CA 0.140 63.228 63.100 -0.020 0.000 0.771 73 P CB 1.106 32.807 31.700 0.001 0.000 0.864 74 V N 0.393 120.315 119.914 0.012 0.000 2.823 74 V HA 0.464 4.586 4.120 0.004 0.000 0.312 74 V C 0.634 176.772 176.094 0.075 0.000 1.072 74 V CA -0.600 61.750 62.300 0.084 0.000 0.937 74 V CB 1.902 33.774 31.823 0.082 0.000 1.013 74 V HN 0.398 nan 8.190 nan 0.000 0.430 75 Q N 2.405 122.267 119.800 0.103 0.000 2.178 75 Q HA 0.390 4.732 4.340 0.004 0.000 0.197 75 Q C 0.468 176.536 176.000 0.112 0.000 0.998 75 Q CA 1.095 56.945 55.803 0.079 0.000 0.845 75 Q CB 0.157 28.931 28.738 0.061 0.000 0.943 75 Q HN 0.879 nan 8.270 nan 0.000 0.514 76 E N -0.445 119.833 120.200 0.131 0.000 2.222 76 E HA 0.279 4.631 4.350 0.004 0.000 0.272 76 E C -1.147 175.611 176.600 0.263 0.000 0.982 76 E CA -0.609 55.888 56.400 0.163 0.000 0.842 76 E CB 1.674 31.436 29.700 0.104 0.000 1.144 76 E HN 0.359 nan 8.360 nan 0.000 0.397 77 W N 2.622 123.944 121.300 0.037 0.000 3.439 77 W HA 0.144 4.806 4.660 0.003 0.000 0.323 77 W C -1.571 174.976 176.519 0.046 0.000 1.174 77 W CA -0.418 56.950 57.345 0.037 0.000 1.224 77 W CB 1.636 31.118 29.460 0.037 0.000 1.348 77 W HN 0.540 nan 8.180 nan 0.000 0.498 78 Q N 5.107 124.738 119.800 -0.282 0.000 2.322 78 Q HA 0.372 4.715 4.340 0.004 0.000 0.256 78 Q C -0.594 175.384 176.000 -0.037 0.000 0.960 78 Q CA -0.241 55.497 55.803 -0.109 0.000 0.934 78 Q CB 0.952 29.596 28.738 -0.156 0.000 1.200 78 Q HN 0.542 nan 8.270 nan 0.000 0.435 79 L N 2.760 124.127 121.223 0.241 0.000 2.417 79 L HA 0.543 4.886 4.340 0.004 0.000 0.268 79 L C -0.038 176.950 176.870 0.197 0.000 1.158 79 L CA -0.347 54.694 54.840 0.336 0.000 0.819 79 L CB 1.074 43.288 42.059 0.259 0.000 1.112 79 L HN 0.730 nan 8.230 nan 0.000 0.458 80 A N 1.409 124.356 122.820 0.212 0.000 2.423 80 A HA 0.409 4.732 4.320 0.004 0.000 0.304 80 A C -1.096 176.556 177.584 0.112 0.000 1.104 80 A CA -0.682 51.435 52.037 0.133 0.000 0.757 80 A CB 1.312 20.382 19.000 0.117 0.000 1.313 80 A HN 0.695 nan 8.150 nan 0.000 0.423 81 D N 0.130 120.576 120.400 0.077 0.000 2.533 81 D HA 0.364 5.007 4.640 0.004 0.000 0.236 81 D C 1.371 177.709 176.300 0.063 0.000 1.137 81 D CA 2.455 56.490 54.000 0.058 0.000 0.867 81 D CB 0.236 41.066 40.800 0.049 0.000 1.170 81 D HN 1.530 nan 8.370 nan 0.000 0.474 82 G N 3.013 111.844 108.800 0.052 0.000 2.195 82 G HA2 -0.246 3.716 3.960 0.004 0.000 0.246 82 G HA3 -0.246 3.716 3.960 0.004 0.000 0.246 82 G C 0.060 174.990 174.900 0.051 0.000 0.984 82 G CA 0.057 45.185 45.100 0.046 0.000 0.633 82 G HN 0.634 nan 8.290 nan 0.000 0.525 83 D N 0.171 120.614 120.400 0.071 0.000 2.423 83 D HA 0.432 5.075 4.640 0.004 0.000 0.238 83 D C 0.445 176.748 176.300 0.005 0.000 1.142 83 D CA 0.329 54.365 54.000 0.059 0.000 0.884 83 D CB 1.656 42.526 40.800 0.116 0.000 1.199 83 D HN 0.198 nan 8.370 nan 0.000 0.438 84 V N 3.737 123.627 119.914 -0.039 0.000 2.378 84 V HA 0.312 4.435 4.120 0.004 0.000 0.288 84 V C 0.361 176.393 176.094 -0.104 0.000 1.016 84 V CA -0.703 61.567 62.300 -0.051 0.000 0.840 84 V CB 1.084 32.884 31.823 -0.038 0.000 0.994 84 V HN 0.332 nan 8.190 nan 0.000 0.431 85 I N 5.490 126.009 120.570 -0.084 0.000 2.365 85 I HA 0.493 4.666 4.170 0.004 0.000 0.291 85 I C 0.411 176.471 176.117 -0.096 0.000 1.004 85 I CA -0.223 61.011 61.300 -0.110 0.000 1.311 85 I CB 0.859 38.818 38.000 -0.069 0.000 1.401 85 I HN 0.457 nan 8.210 nan 0.000 0.491 86 R N 7.293 127.726 120.500 -0.113 0.000 2.534 86 R HA 0.797 5.140 4.340 0.004 0.000 0.301 86 R C -1.293 174.934 176.300 -0.120 0.000 0.961 86 R CA -0.817 55.219 56.100 -0.106 0.000 0.871 86 R CB 2.084 32.328 30.300 -0.093 0.000 1.170 86 R HN 0.588 nan 8.270 nan 0.000 0.446 87 L N -0.783 120.340 121.223 -0.167 0.000 2.513 87 L HA 0.757 5.100 4.340 0.004 0.000 0.261 87 L C 0.333 177.046 176.870 -0.263 0.000 0.945 87 L CA -0.711 53.973 54.840 -0.261 0.000 0.848 87 L CB 1.966 43.701 42.059 -0.541 0.000 1.334 87 L HN 0.737 nan 8.230 nan 0.000 0.407 88 G N 2.019 110.679 108.800 -0.233 0.000 2.651 88 G HA2 -0.322 3.640 3.960 0.004 0.000 0.315 88 G HA3 -0.322 3.640 3.960 0.004 0.000 0.315 88 G C 0.434 175.108 174.900 -0.377 0.000 1.258 88 G CA 0.679 45.607 45.100 -0.287 0.000 1.002 88 G HN 0.996 nan 8.290 nan 0.000 0.551 89 H N 0.877 119.901 119.070 -0.078 0.000 2.520 89 H HA 0.430 4.988 4.556 0.004 0.000 0.284 89 H C 0.661 175.944 175.328 -0.075 0.000 1.037 89 H CA 0.689 56.699 56.048 -0.064 0.000 1.168 89 H CB 0.185 29.915 29.762 -0.053 0.000 1.497 89 H HN 0.247 nan 8.280 nan 0.000 0.547 90 S N 1.061 116.744 115.700 -0.028 0.000 2.593 90 S HA 0.353 4.826 4.470 0.004 0.000 0.297 90 S C 0.185 174.744 174.600 -0.068 0.000 1.112 90 S CA -0.774 57.392 58.200 -0.057 0.000 1.043 90 S CB 2.232 65.363 63.200 -0.115 0.000 1.054 90 S HN 0.304 nan 8.310 nan 0.000 0.516 91 E N 1.263 121.435 120.200 -0.047 0.000 2.246 91 E HA 0.473 4.825 4.350 0.004 0.000 0.266 91 E C -1.280 175.313 176.600 -0.012 0.000 0.880 91 E CA -0.369 56.009 56.400 -0.037 0.000 0.762 91 E CB 1.979 31.665 29.700 -0.024 0.000 1.180 91 E HN 0.419 nan 8.360 nan 0.000 0.416 92 I N 3.873 124.440 120.570 -0.004 0.000 2.436 92 I HA 0.368 4.541 4.170 0.004 0.000 0.289 92 I C -0.422 175.714 176.117 0.031 0.000 1.010 92 I CA -0.754 60.574 61.300 0.047 0.000 1.098 92 I CB 1.447 39.499 38.000 0.087 0.000 1.266 92 I HN 0.367 nan 8.210 nan 0.000 0.434 93 I N 6.636 127.230 120.570 0.040 0.000 2.342 93 I HA 0.275 4.447 4.170 0.004 0.000 0.291 93 I C -0.263 175.869 176.117 0.025 0.000 1.010 93 I CA -0.711 60.604 61.300 0.024 0.000 1.308 93 I CB 1.410 39.423 38.000 0.021 0.000 1.400 93 I HN 0.179 nan 8.210 nan 0.000 0.488 94 V N 7.450 127.376 119.914 0.020 0.000 2.394 94 V HA 0.469 4.592 4.120 0.004 0.000 0.282 94 V C 0.153 176.252 176.094 0.010 0.000 1.031 94 V CA -0.533 61.774 62.300 0.011 0.000 0.881 94 V CB 1.225 33.062 31.823 0.025 0.000 0.982 94 V HN 0.691 nan 8.190 nan 0.000 0.451 95 R N 3.983 124.480 120.500 -0.005 0.000 2.686 95 R HA 0.709 5.051 4.340 0.004 0.000 0.283 95 R C -1.262 175.038 176.300 0.001 0.000 0.978 95 R CA -0.977 55.131 56.100 0.013 0.000 0.897 95 R CB 2.180 32.495 30.300 0.025 0.000 1.192 95 R HN 0.506 nan 8.270 nan 0.000 0.457 96 M N 3.108 122.717 119.600 0.015 0.000 2.472 96 M HA 0.333 4.816 4.480 0.004 0.000 0.331 96 M C -0.372 175.970 176.300 0.070 0.000 1.170 96 M CA -0.504 54.787 55.300 -0.014 0.000 1.009 96 M CB 1.308 33.910 32.600 0.003 0.000 1.672 96 M HN 0.519 nan 8.290 nan 0.000 0.453 97 H N 0.402 119.462 119.070 -0.017 0.000 2.930 97 H HA 0.663 5.218 4.556 -0.001 0.000 0.371 97 H C -3.207 172.134 175.328 0.021 0.000 1.169 97 H CA -2.132 53.915 56.048 -0.003 0.000 1.157 97 H CB 1.447 31.197 29.762 -0.019 0.000 1.789 97 H HN 0.380 nan 8.280 nan 0.000 0.547 98 P HA 0.247 nan 4.420 nan 0.000 0.277 98 P C -0.262 177.094 177.300 0.093 0.000 1.240 98 P CA -0.540 62.592 63.100 0.054 0.000 0.798 98 P CB 1.790 33.527 31.700 0.062 0.000 0.979 99 L N 1.850 123.102 121.223 0.049 0.000 2.334 99 L HA 0.601 4.944 4.340 0.004 0.000 0.275 99 L C 0.514 177.416 176.870 0.052 0.000 1.036 99 L CA -0.035 54.843 54.840 0.064 0.000 0.807 99 L CB 1.383 43.465 42.059 0.038 0.000 1.231 99 L HN 0.627 nan 8.230 nan 0.000 0.438 100 T N 0.000 114.586 114.554 0.054 0.000 3.816 100 T HA 0.000 4.353 4.350 0.004 0.000 0.228 100 T CA 0.000 62.121 62.100 0.035 0.000 1.349 100 T CB 0.000 68.883 68.868 0.025 0.000 0.612 100 T HN 0.000 nan 8.240 nan 0.000 0.658