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 6upj_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQFSLWKRPV VTAYIEGQPV EVLLDTGADD SIVAGIELGN NYSPKIVGGI DATA SEQUENCE GGFINTLEYK NVEIEVLNKK VRATIMTGDT PINIFGRNIL TALGMSLNL 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.319 177.300 0.031 0.000 1.155 1 P CA 0.000 63.106 63.100 0.011 0.000 0.800 1 P CB 0.000 31.663 31.700 -0.062 0.000 0.726 2 Q N 0.676 120.410 119.800 -0.110 0.000 2.321 2 Q HA 0.535 4.876 4.340 0.002 0.000 0.270 2 Q C -1.744 174.119 176.000 -0.228 0.000 1.032 2 Q CA -0.402 55.377 55.803 -0.039 0.000 0.784 2 Q CB 1.313 30.041 28.738 -0.016 0.000 1.264 2 Q HN 0.381 nan 8.270 nan 0.000 0.448 3 F N 1.817 121.784 119.950 0.029 0.000 2.361 3 F HA 0.258 4.785 4.527 0.001 0.000 0.364 3 F C 1.254 177.072 175.800 0.029 0.000 1.117 3 F CA -0.328 57.691 58.000 0.031 0.000 1.071 3 F CB 1.815 40.827 39.000 0.021 0.000 1.188 3 F HN 0.523 nan 8.300 nan 0.000 0.464 4 S N 3.495 119.274 115.700 0.131 0.000 2.547 4 S HA -0.041 4.431 4.470 0.002 0.000 0.235 4 S C 1.522 176.140 174.600 0.031 0.000 0.980 4 S CA 0.233 58.511 58.200 0.131 0.000 0.941 4 S CB -0.383 62.976 63.200 0.264 0.000 0.763 4 S HN 0.734 nan 8.310 nan 0.000 0.532 5 L N -2.211 119.057 121.223 0.075 0.000 4.739 5 L HA -0.286 4.055 4.340 0.002 0.000 0.437 5 L C 0.868 177.701 176.870 -0.062 0.000 1.117 5 L CA 0.665 55.496 54.840 -0.016 0.000 0.970 5 L CB -1.755 40.235 42.059 -0.114 0.000 1.965 5 L HN 0.501 nan 8.230 nan 0.000 0.872 6 W N 0.181 121.507 121.300 0.043 0.000 2.519 6 W HA -0.011 4.648 4.660 -0.001 0.000 0.266 6 W C 1.570 178.105 176.519 0.027 0.000 1.253 6 W CA 0.714 58.075 57.345 0.027 0.000 1.274 6 W CB 0.266 29.736 29.460 0.017 0.000 1.114 6 W HN 0.007 nan 8.180 nan 0.000 0.596 7 K N -0.392 120.149 120.400 0.235 0.000 2.480 7 K HA 0.362 4.683 4.320 0.002 0.000 0.258 7 K C -0.679 175.991 176.600 0.116 0.000 0.990 7 K CA -1.005 55.374 56.287 0.153 0.000 0.857 7 K CB 0.992 33.573 32.500 0.135 0.000 1.384 7 K HN -0.275 nan 8.250 nan 0.000 0.446 8 R N 2.519 123.067 120.500 0.080 0.000 2.480 8 R HA 0.084 4.425 4.340 0.002 0.000 0.303 8 R C -1.797 174.552 176.300 0.082 0.000 0.985 8 R CA -0.919 55.215 56.100 0.056 0.000 1.051 8 R CB -0.001 30.316 30.300 0.028 0.000 0.935 8 R HN 0.375 nan 8.270 nan 0.000 0.410 9 P HA 0.008 nan 4.420 nan 0.000 0.249 9 P C -0.600 176.693 177.300 -0.011 0.000 1.737 9 P CA 0.159 63.307 63.100 0.081 0.000 1.128 9 P CB 0.294 31.941 31.700 -0.089 0.000 1.942 10 V N 3.391 123.341 119.914 0.059 0.000 2.837 10 V HA 0.592 4.714 4.120 0.002 0.000 0.310 10 V C 0.604 176.720 176.094 0.038 0.000 1.059 10 V CA -0.572 61.729 62.300 0.002 0.000 1.004 10 V CB 2.200 34.021 31.823 -0.002 0.000 1.045 10 V HN 0.297 nan 8.190 nan 0.000 0.465 11 V N 1.650 121.544 119.914 -0.032 0.000 3.300 11 V HA 0.479 4.600 4.120 0.002 0.000 0.289 11 V C -0.761 175.281 176.094 -0.087 0.000 1.533 11 V CA -0.374 61.921 62.300 -0.008 0.000 1.059 11 V CB 3.072 34.916 31.823 0.036 0.000 1.161 11 V HN 0.955 nan 8.190 nan 0.000 0.462 12 T N 3.023 117.539 114.554 -0.063 0.000 2.799 12 T HA 0.862 5.214 4.350 0.002 0.000 0.286 12 T C -0.250 174.374 174.700 -0.127 0.000 0.973 12 T CA 0.284 62.297 62.100 -0.145 0.000 1.035 12 T CB 1.358 70.142 68.868 -0.140 0.000 0.932 12 T HN 1.265 nan 8.240 nan 0.000 0.469 13 A N 2.484 125.171 122.820 -0.222 0.000 2.469 13 A HA 0.798 5.119 4.320 0.002 0.000 0.299 13 A C -1.855 175.629 177.584 -0.166 0.000 1.098 13 A CA -0.882 51.129 52.037 -0.043 0.000 0.737 13 A CB 1.177 20.181 19.000 0.007 0.000 1.312 13 A HN 0.776 nan 8.150 nan 0.000 0.414 14 Y N 0.600 120.942 120.300 0.070 0.000 2.326 14 Y HA 0.511 5.062 4.550 0.003 0.000 0.331 14 Y C -0.414 175.525 175.900 0.064 0.000 0.962 14 Y CA -0.800 57.328 58.100 0.046 0.000 1.167 14 Y CB 1.384 39.863 38.460 0.032 0.000 1.148 14 Y HN 0.416 nan 8.280 nan 0.000 0.463 15 I N 4.470 125.138 120.570 0.164 0.000 2.291 15 I HA 0.142 4.314 4.170 0.002 0.000 0.292 15 I C 0.407 176.569 176.117 0.074 0.000 1.064 15 I CA -0.278 61.089 61.300 0.111 0.000 1.269 15 I CB 0.182 38.221 38.000 0.065 0.000 1.418 15 I HN 0.595 nan 8.210 nan 0.000 0.485 16 E N 5.205 125.443 120.200 0.064 0.000 2.403 16 E HA -0.301 4.050 4.350 0.002 0.000 0.241 16 E C 1.196 177.828 176.600 0.054 0.000 1.201 16 E CA 0.940 57.361 56.400 0.036 0.000 0.721 16 E CB -1.392 28.304 29.700 -0.006 0.000 1.245 16 E HN 1.146 nan 8.360 nan 0.000 0.392 17 G N -0.307 108.558 108.800 0.109 0.000 2.213 17 G HA2 -0.323 3.638 3.960 0.002 0.000 0.236 17 G HA3 -0.323 3.638 3.960 0.002 0.000 0.236 17 G C 0.130 175.156 174.900 0.210 0.000 0.991 17 G CA 0.314 45.493 45.100 0.132 0.000 0.629 17 G HN 0.312 nan 8.290 nan 0.000 0.517 18 Q N 2.020 121.909 119.800 0.149 0.000 2.322 18 Q HA 0.449 4.790 4.340 0.002 0.000 0.256 18 Q C -2.446 173.549 176.000 -0.007 0.000 0.960 18 Q CA -1.861 53.986 55.803 0.074 0.000 0.934 18 Q CB 2.082 30.829 28.738 0.016 0.000 1.200 18 Q HN 0.290 nan 8.270 nan 0.000 0.435 19 P HA 0.071 nan 4.420 nan 0.000 0.282 19 P C -0.835 176.311 177.300 -0.258 0.000 1.262 19 P CA -0.100 62.751 63.100 -0.415 0.000 0.773 19 P CB 1.019 32.464 31.700 -0.426 0.000 0.879 20 V N 0.361 120.107 119.914 -0.280 0.000 3.114 20 V HA 0.578 4.699 4.120 0.002 0.000 0.308 20 V C -0.681 175.272 176.094 -0.234 0.000 1.168 20 V CA -1.033 61.146 62.300 -0.203 0.000 1.015 20 V CB 2.732 34.460 31.823 -0.157 0.000 1.050 20 V HN 0.290 nan 8.190 nan 0.000 0.433 21 E N 1.811 121.896 120.200 -0.192 0.000 2.175 21 E HA 0.672 5.024 4.350 0.002 0.000 0.278 21 E C -0.629 175.835 176.600 -0.228 0.000 0.969 21 E CA -0.361 55.928 56.400 -0.186 0.000 0.796 21 E CB 2.223 31.849 29.700 -0.123 0.000 1.104 21 E HN 1.131 nan 8.360 nan 0.000 0.395 22 V N -0.006 119.738 119.914 -0.283 0.000 3.078 22 V HA 0.587 4.708 4.120 0.002 0.000 0.311 22 V C -1.002 174.951 176.094 -0.235 0.000 1.138 22 V CA -1.239 60.858 62.300 -0.339 0.000 1.007 22 V CB 1.963 33.351 31.823 -0.724 0.000 1.045 22 V HN 0.494 nan 8.190 nan 0.000 0.432 23 L N 3.586 124.706 121.223 -0.172 0.000 2.287 23 L HA 0.627 4.968 4.340 0.002 0.000 0.287 23 L C -0.468 176.346 176.870 -0.093 0.000 1.022 23 L CA -0.370 54.403 54.840 -0.111 0.000 0.814 23 L CB 1.175 43.192 42.059 -0.070 0.000 1.217 23 L HN 0.749 nan 8.230 nan 0.000 0.420 24 L N 5.027 126.184 121.223 -0.110 0.000 2.456 24 L HA 0.227 4.569 4.340 0.002 0.000 0.277 24 L C -0.098 176.739 176.870 -0.056 0.000 1.124 24 L CA 0.195 54.988 54.840 -0.079 0.000 0.880 24 L CB -0.043 41.903 42.059 -0.189 0.000 1.192 24 L HN 0.611 nan 8.230 nan 0.000 0.463 25 D N 2.539 122.933 120.400 -0.010 0.000 2.427 25 D HA 0.104 4.745 4.640 0.002 0.000 0.226 25 D C 1.066 177.360 176.300 -0.010 0.000 1.076 25 D CA -0.305 53.688 54.000 -0.011 0.000 0.849 25 D CB 1.646 42.448 40.800 0.004 0.000 1.052 25 D HN 0.600 nan 8.370 nan 0.000 0.515 26 T N -0.029 114.511 114.554 -0.022 0.000 3.148 26 T HA 0.121 4.472 4.350 0.002 0.000 0.253 26 T C 1.481 176.172 174.700 -0.015 0.000 1.134 26 T CA 0.267 62.356 62.100 -0.019 0.000 1.051 26 T CB 0.331 69.185 68.868 -0.025 0.000 0.959 26 T HN 0.311 nan 8.240 nan 0.000 0.525 27 G N 0.492 109.284 108.800 -0.013 0.000 2.921 27 G HA2 0.550 4.511 3.960 0.002 0.000 0.213 27 G HA3 0.550 4.511 3.960 0.002 0.000 0.213 27 G C 0.517 175.413 174.900 -0.007 0.000 1.143 27 G CA 0.060 45.153 45.100 -0.012 0.000 0.764 27 G HN 0.762 nan 8.290 nan 0.000 0.542 28 A N 0.362 123.181 122.820 -0.002 0.000 2.304 28 A HA 0.559 4.880 4.320 0.002 0.000 0.301 28 A C 0.542 178.129 177.584 0.005 0.000 1.132 28 A CA -0.354 51.686 52.037 0.005 0.000 0.819 28 A CB 0.851 19.859 19.000 0.014 0.000 1.094 28 A HN 0.033 nan 8.150 nan 0.000 0.492 29 D N 0.090 120.494 120.400 0.007 0.000 2.301 29 D HA 0.063 4.705 4.640 0.002 0.000 0.206 29 D C -0.046 176.256 176.300 0.005 0.000 0.979 29 D CA 1.040 55.042 54.000 0.005 0.000 0.874 29 D CB 0.316 41.120 40.800 0.007 0.000 0.968 29 D HN 0.589 nan 8.370 nan 0.000 0.510 30 D N -0.548 119.861 120.400 0.014 0.000 2.621 30 D HA 0.395 5.036 4.640 0.002 0.000 0.255 30 D C -0.517 175.802 176.300 0.032 0.000 1.122 30 D CA -0.455 53.555 54.000 0.017 0.000 1.096 30 D CB 1.601 42.417 40.800 0.028 0.000 1.282 30 D HN -0.299 nan 8.370 nan 0.000 0.619 31 S N -0.108 115.617 115.700 0.041 0.000 2.519 31 S HA 0.616 5.088 4.470 0.002 0.000 0.309 31 S C -0.271 174.400 174.600 0.118 0.000 1.100 31 S CA -0.569 57.690 58.200 0.098 0.000 1.059 31 S CB 0.975 64.204 63.200 0.049 0.000 1.008 31 S HN 0.223 nan 8.310 nan 0.000 0.478 32 I N 2.583 123.232 120.570 0.132 0.000 2.498 32 I HA 0.622 4.794 4.170 0.002 0.000 0.290 32 I C -0.966 175.209 176.117 0.096 0.000 1.032 32 I CA -0.840 60.521 61.300 0.102 0.000 1.073 32 I CB 2.001 40.041 38.000 0.067 0.000 1.251 32 I HN 0.270 nan 8.210 nan 0.000 0.426 33 V N 4.196 124.160 119.914 0.083 0.000 2.841 33 V HA 0.790 4.911 4.120 0.002 0.000 0.310 33 V C -0.244 175.866 176.094 0.027 0.000 1.090 33 V CA -0.601 61.726 62.300 0.045 0.000 0.930 33 V CB 1.972 33.833 31.823 0.064 0.000 1.014 33 V HN 0.833 nan 8.190 nan 0.000 0.425 34 A N 2.072 124.893 122.820 0.002 0.000 2.320 34 A HA 0.823 5.145 4.320 0.002 0.000 0.334 34 A C 0.980 178.557 177.584 -0.012 0.000 1.147 34 A CA 0.075 52.112 52.037 0.000 0.000 0.820 34 A CB 1.182 20.180 19.000 -0.004 0.000 1.218 34 A HN 2.293 nan 8.150 nan 0.000 0.482 35 G N -0.511 108.283 108.800 -0.010 0.000 2.132 35 G HA2 -0.054 3.908 3.960 0.002 0.000 0.234 35 G HA3 -0.054 3.908 3.960 0.002 0.000 0.234 35 G C -0.115 174.771 174.900 -0.024 0.000 0.989 35 G CA 0.696 45.786 45.100 -0.018 0.000 0.676 35 G HN 2.153 nan 8.290 nan 0.000 0.522 36 I N -2.644 117.912 120.570 -0.024 0.000 2.569 36 I HA 0.928 5.099 4.170 0.002 0.000 0.296 36 I C -0.587 175.487 176.117 -0.073 0.000 1.028 36 I CA -2.034 59.236 61.300 -0.049 0.000 1.082 36 I CB 2.220 40.185 38.000 -0.059 0.000 1.264 36 I HN 0.088 nan 8.210 nan 0.000 0.429 37 E N 5.173 125.314 120.200 -0.097 0.000 2.222 37 E HA 0.812 5.163 4.350 0.002 0.000 0.267 37 E C -1.678 174.800 176.600 -0.205 0.000 0.884 37 E CA -0.685 55.650 56.400 -0.107 0.000 0.764 37 E CB 1.641 31.314 29.700 -0.045 0.000 1.169 37 E HN 0.752 nan 8.360 nan 0.000 0.413 38 L N 1.693 122.714 121.223 -0.336 0.000 2.359 38 L HA 0.545 4.886 4.340 0.002 0.000 0.256 38 L C 0.876 177.706 176.870 -0.066 0.000 1.026 38 L CA -0.847 53.770 54.840 -0.372 0.000 0.828 38 L CB 2.041 43.599 42.059 -0.835 0.000 1.406 38 L HN 0.761 nan 8.230 nan 0.000 0.413 39 G N -0.457 108.352 108.800 0.015 0.000 3.088 39 G HA2 0.067 4.028 3.960 0.002 0.000 0.217 39 G HA3 0.067 4.028 3.960 0.002 0.000 0.217 39 G C 0.293 175.323 174.900 0.217 0.000 1.159 39 G CA -0.188 44.996 45.100 0.140 0.000 0.760 39 G HN 0.576 nan 8.290 nan 0.000 0.550 40 N N 1.540 120.393 118.700 0.254 0.000 2.288 40 N HA 0.107 4.848 4.740 0.002 0.000 0.237 40 N C 0.513 176.268 175.510 0.408 0.000 1.311 40 N CA -0.313 52.911 53.050 0.291 0.000 0.909 40 N CB 0.408 39.057 38.487 0.269 0.000 1.167 40 N HN 0.388 nan 8.380 nan 0.000 0.476 41 N N -0.213 118.620 118.700 0.222 0.000 2.399 41 N HA 0.133 4.875 4.740 0.002 0.000 0.250 41 N C -0.911 174.655 175.510 0.092 0.000 1.272 41 N CA -0.022 53.064 53.050 0.061 0.000 0.928 41 N CB 0.643 39.113 38.487 -0.028 0.000 1.158 41 N HN 0.666 nan 8.380 nan 0.000 0.463 42 Y N -3.373 116.842 120.300 -0.142 0.000 2.764 42 Y HA 0.683 5.235 4.550 0.002 0.000 0.331 42 Y C -1.145 174.641 175.900 -0.191 0.000 1.280 42 Y CA -1.248 56.677 58.100 -0.292 0.000 1.065 42 Y CB 1.023 39.020 38.460 -0.772 0.000 1.319 42 Y HN 0.615 nan 8.280 nan 0.000 0.453 43 S N 0.833 116.561 115.700 0.047 0.000 2.535 43 S HA 0.656 5.128 4.470 0.002 0.000 0.272 43 S C -3.199 171.434 174.600 0.055 0.000 1.149 43 S CA -1.243 56.963 58.200 0.011 0.000 0.888 43 S CB 1.726 64.906 63.200 -0.034 0.000 1.110 43 S HN 0.485 nan 8.310 nan 0.000 0.463 44 P HA 0.401 nan 4.420 nan 0.000 0.272 44 P C -1.229 176.075 177.300 0.006 0.000 1.223 44 P CA -0.185 62.930 63.100 0.025 0.000 0.784 44 P CB 0.438 32.151 31.700 0.022 0.000 0.923 45 K N 1.679 122.081 120.400 0.003 0.000 2.598 45 K HA 0.424 4.745 4.320 0.002 0.000 0.271 45 K C -1.729 174.878 176.600 0.011 0.000 0.947 45 K CA -0.562 55.727 56.287 0.004 0.000 0.854 45 K CB 1.321 33.829 32.500 0.013 0.000 1.401 45 K HN 0.278 nan 8.250 nan 0.000 0.415 46 I N 4.032 124.605 120.570 0.005 0.000 2.354 46 I HA 0.312 4.484 4.170 0.002 0.000 0.292 46 I C 0.077 176.253 176.117 0.098 0.000 0.989 46 I CA -1.094 60.220 61.300 0.024 0.000 1.188 46 I CB 1.743 39.699 38.000 -0.073 0.000 1.342 46 I HN 0.387 nan 8.210 nan 0.000 0.457 47 V N 2.746 122.759 119.914 0.166 0.000 2.732 47 V HA 0.893 5.014 4.120 0.002 0.000 0.310 47 V C 0.159 176.452 176.094 0.331 0.000 1.053 47 V CA -0.448 61.970 62.300 0.198 0.000 0.957 47 V CB 1.608 33.496 31.823 0.108 0.000 1.018 47 V HN 0.789 nan 8.190 nan 0.000 0.452 48 G N 1.912 110.844 108.800 0.221 0.000 2.370 48 G HA2 0.655 4.616 3.960 0.002 0.000 0.317 48 G HA3 0.655 4.616 3.960 0.002 0.000 0.317 48 G C 0.002 174.814 174.900 -0.148 0.000 1.162 48 G CA -0.027 45.011 45.100 -0.104 0.000 0.922 48 G HN 1.332 nan 8.290 nan 0.000 0.454 49 G N 0.878 109.555 108.800 -0.206 0.000 2.568 49 G HA2 0.404 4.365 3.960 0.002 0.000 0.293 49 G HA3 0.404 4.365 3.960 0.002 0.000 0.293 49 G C 0.721 175.525 174.900 -0.160 0.000 1.347 49 G CA -0.617 44.407 45.100 -0.127 0.000 1.039 49 G HN 0.469 nan 8.290 nan 0.000 0.523 50 I N 0.080 120.588 120.570 -0.104 0.000 2.546 50 I HA 0.103 4.274 4.170 0.002 0.000 0.255 50 I C 2.467 178.522 176.117 -0.103 0.000 1.163 50 I CA 1.791 63.035 61.300 -0.094 0.000 1.457 50 I CB -0.046 37.918 38.000 -0.060 0.000 1.092 50 I HN 0.479 nan 8.210 nan 0.000 0.434 51 G N -0.839 107.901 108.800 -0.099 0.000 2.545 51 G HA2 0.493 4.454 3.960 0.002 0.000 0.212 51 G HA3 0.493 4.454 3.960 0.002 0.000 0.212 51 G C 0.729 175.558 174.900 -0.118 0.000 1.144 51 G CA 0.578 45.626 45.100 -0.086 0.000 0.813 51 G HN 0.658 nan 8.290 nan 0.000 0.531 52 G N -1.336 107.355 108.800 -0.183 0.000 2.323 52 G HA2 0.382 4.343 3.960 0.002 0.000 0.291 52 G HA3 0.382 4.343 3.960 0.002 0.000 0.291 52 G C -1.600 173.124 174.900 -0.292 0.000 1.278 52 G CA -1.108 43.838 45.100 -0.256 0.000 0.860 52 G HN 0.028 nan 8.290 nan 0.000 0.504 53 F N 0.811 120.762 119.950 0.002 0.000 2.379 53 F HA 0.748 5.277 4.527 0.004 0.000 0.332 53 F C 1.116 176.918 175.800 0.003 0.000 1.096 53 F CA -0.424 57.578 58.000 0.003 0.000 1.105 53 F CB 1.491 40.493 39.000 0.002 0.000 1.189 53 F HN 0.555 nan 8.300 nan 0.000 0.515 54 I N -0.789 119.911 120.570 0.217 0.000 3.042 54 I HA 0.633 4.804 4.170 0.002 0.000 0.310 54 I C -1.235 174.942 176.117 0.100 0.000 1.117 54 I CA -1.198 60.175 61.300 0.121 0.000 1.003 54 I CB 2.202 40.245 38.000 0.071 0.000 1.228 54 I HN 0.286 nan 8.210 nan 0.000 0.443 55 N N 1.642 120.378 118.700 0.060 0.000 2.479 55 N HA 0.659 5.400 4.740 0.002 0.000 0.285 55 N C -0.645 174.884 175.510 0.032 0.000 1.075 55 N CA -0.124 52.949 53.050 0.037 0.000 0.967 55 N CB 1.668 40.167 38.487 0.021 0.000 1.137 55 N HN 0.869 nan 8.380 nan 0.000 0.472 56 T N -1.222 113.347 114.554 0.026 0.000 2.804 56 T HA 0.613 4.964 4.350 0.002 0.000 0.290 56 T C -0.875 173.823 174.700 -0.003 0.000 1.099 56 T CA -0.900 61.213 62.100 0.022 0.000 1.011 56 T CB 0.912 69.804 68.868 0.039 0.000 1.291 56 T HN 0.153 nan 8.240 nan 0.000 0.523 57 L N 0.569 121.780 121.223 -0.019 0.000 2.365 57 L HA 0.598 4.939 4.340 0.002 0.000 0.273 57 L C -0.523 176.302 176.870 -0.076 0.000 1.000 57 L CA -0.700 54.077 54.840 -0.105 0.000 0.819 57 L CB 2.066 43.975 42.059 -0.250 0.000 1.284 57 L HN 0.888 nan 8.230 nan 0.000 0.418 58 E N 2.753 122.896 120.200 -0.094 0.000 2.155 58 E HA 0.344 4.695 4.350 0.002 0.000 0.264 58 E C -1.748 174.827 176.600 -0.043 0.000 0.886 58 E CA -0.521 55.871 56.400 -0.013 0.000 0.752 58 E CB 1.276 30.990 29.700 0.024 0.000 1.133 58 E HN 0.350 nan 8.360 nan 0.000 0.414 59 Y N 2.442 122.799 120.300 0.096 0.000 2.376 59 Y HA 0.397 4.948 4.550 0.002 0.000 0.325 59 Y C 0.369 176.310 175.900 0.069 0.000 1.199 59 Y CA -0.455 57.714 58.100 0.115 0.000 1.206 59 Y CB 1.453 39.964 38.460 0.084 0.000 1.229 59 Y HN 0.286 nan 8.280 nan 0.000 0.480 60 K N 0.848 121.386 120.400 0.230 0.000 2.340 60 K HA 0.304 4.625 4.320 0.002 0.000 0.244 60 K C -0.453 176.213 176.600 0.109 0.000 0.973 60 K CA -1.017 55.345 56.287 0.125 0.000 0.828 60 K CB 1.298 33.843 32.500 0.075 0.000 1.226 60 K HN 0.603 nan 8.250 nan 0.000 0.437 61 N N 0.087 118.825 118.700 0.063 0.000 2.747 61 N HA -0.146 4.595 4.740 0.002 0.000 0.249 61 N C -1.178 174.358 175.510 0.042 0.000 1.107 61 N CA 0.412 53.489 53.050 0.044 0.000 0.707 61 N CB -0.936 37.578 38.487 0.044 0.000 1.054 61 N HN 0.250 nan 8.380 nan 0.000 0.555 62 V N 1.046 120.985 119.914 0.041 0.000 2.408 62 V HA 0.096 4.218 4.120 0.002 0.000 0.267 62 V C 0.992 177.089 176.094 0.006 0.000 1.047 62 V CA -0.502 61.811 62.300 0.022 0.000 0.937 62 V CB 1.504 33.338 31.823 0.018 0.000 0.999 62 V HN 0.154 nan 8.190 nan 0.000 0.472 63 E N 5.686 125.891 120.200 0.009 0.000 2.324 63 E HA 0.215 4.566 4.350 0.002 0.000 0.271 63 E C -1.029 175.587 176.600 0.025 0.000 1.028 63 E CA -0.394 56.012 56.400 0.010 0.000 0.890 63 E CB 0.571 30.278 29.700 0.011 0.000 1.004 63 E HN 0.458 nan 8.360 nan 0.000 0.431 64 I N 3.688 124.272 120.570 0.023 0.000 2.646 64 I HA 0.288 4.459 4.170 0.002 0.000 0.299 64 I C -0.207 175.963 176.117 0.088 0.000 1.036 64 I CA -0.607 60.733 61.300 0.066 0.000 1.074 64 I CB 1.655 39.653 38.000 -0.002 0.000 1.258 64 I HN 0.672 nan 8.210 nan 0.000 0.430 65 E N 4.534 124.833 120.200 0.165 0.000 2.216 65 E HA 0.590 4.942 4.350 0.002 0.000 0.260 65 E C -1.974 174.774 176.600 0.248 0.000 0.880 65 E CA -0.429 56.064 56.400 0.155 0.000 0.765 65 E CB 2.338 32.090 29.700 0.088 0.000 1.174 65 E HN 0.419 nan 8.360 nan 0.000 0.417 66 V N 6.219 126.249 119.914 0.193 0.000 2.808 66 V HA 0.316 4.437 4.120 0.002 0.000 0.308 66 V C 0.050 176.236 176.094 0.153 0.000 1.099 66 V CA -0.531 61.897 62.300 0.213 0.000 0.920 66 V CB 1.408 33.402 31.823 0.285 0.000 1.014 66 V HN 1.020 nan 8.190 nan 0.000 0.425 67 L N 6.022 127.336 121.223 0.153 0.000 4.001 67 L HA -0.219 4.122 4.340 0.002 0.000 0.413 67 L C 0.860 177.791 176.870 0.101 0.000 1.185 67 L CA 0.954 55.873 54.840 0.133 0.000 0.963 67 L CB -1.328 40.813 42.059 0.137 0.000 1.976 67 L HN 1.014 nan 8.230 nan 0.000 0.939 68 N N -1.986 116.770 118.700 0.093 0.000 2.882 68 N HA -0.146 4.596 4.740 0.002 0.000 0.249 68 N C 0.100 175.637 175.510 0.045 0.000 1.079 68 N CA 1.439 54.523 53.050 0.058 0.000 0.800 68 N CB -0.526 37.990 38.487 0.049 0.000 1.124 68 N HN 0.464 nan 8.380 nan 0.000 0.557 69 K N 0.664 121.097 120.400 0.056 0.000 2.318 69 K HA 0.519 4.840 4.320 0.002 0.000 0.249 69 K C -0.218 176.405 176.600 0.038 0.000 0.942 69 K CA -0.305 56.007 56.287 0.041 0.000 0.808 69 K CB 1.833 34.359 32.500 0.044 0.000 1.189 69 K HN -0.014 nan 8.250 nan 0.000 0.428 70 K N 1.251 121.663 120.400 0.021 0.000 2.270 70 K HA 0.635 4.956 4.320 0.002 0.000 0.255 70 K C -1.139 175.464 176.600 0.005 0.000 0.936 70 K CA -1.004 55.292 56.287 0.016 0.000 0.809 70 K CB 1.912 34.415 32.500 0.005 0.000 1.131 70 K HN 0.428 nan 8.250 nan 0.000 0.427 71 V N -0.832 119.081 119.914 -0.002 0.000 3.159 71 V HA 0.598 4.719 4.120 0.002 0.000 0.308 71 V C -1.162 174.919 176.094 -0.021 0.000 1.190 71 V CA -1.184 61.105 62.300 -0.018 0.000 1.037 71 V CB 2.225 34.025 31.823 -0.039 0.000 1.060 71 V HN 0.645 nan 8.190 nan 0.000 0.437 72 R N 1.806 122.293 120.500 -0.022 0.000 2.247 72 R HA 0.821 5.163 4.340 0.002 0.000 0.329 72 R C -0.178 176.106 176.300 -0.027 0.000 1.014 72 R CA 0.179 56.269 56.100 -0.016 0.000 0.907 72 R CB 1.048 31.345 30.300 -0.006 0.000 1.146 72 R HN 1.149 nan 8.270 nan 0.000 0.499 73 A N 1.686 124.482 122.820 -0.040 0.000 2.344 73 A HA 0.712 5.033 4.320 0.002 0.000 0.307 73 A C -0.363 177.208 177.584 -0.022 0.000 1.151 73 A CA -0.486 51.518 52.037 -0.056 0.000 0.842 73 A CB 1.381 20.304 19.000 -0.129 0.000 1.350 73 A HN 0.403 nan 8.150 nan 0.000 0.459 74 T N 0.933 115.475 114.554 -0.020 0.000 2.767 74 T HA 0.591 4.942 4.350 0.002 0.000 0.284 74 T C -0.652 174.060 174.700 0.021 0.000 0.973 74 T CA 0.195 62.309 62.100 0.022 0.000 0.996 74 T CB 0.348 69.228 68.868 0.019 0.000 0.927 74 T HN 0.529 nan 8.240 nan 0.000 0.456 75 I N 2.647 123.263 120.570 0.077 0.000 2.802 75 I HA 0.526 4.697 4.170 0.002 0.000 0.298 75 I C -1.207 174.999 176.117 0.150 0.000 1.176 75 I CA -1.153 60.198 61.300 0.086 0.000 1.025 75 I CB 1.982 40.022 38.000 0.067 0.000 1.243 75 I HN 0.552 nan 8.210 nan 0.000 0.424 76 M N 4.592 124.266 119.600 0.124 0.000 2.367 76 M HA 0.386 4.867 4.480 0.002 0.000 0.339 76 M C -0.448 175.931 176.300 0.132 0.000 1.177 76 M CA -0.338 55.038 55.300 0.126 0.000 1.068 76 M CB 1.859 34.509 32.600 0.085 0.000 1.602 76 M HN 0.535 nan 8.290 nan 0.000 0.457 77 T N 1.225 115.861 114.554 0.136 0.000 2.876 77 T HA 0.872 5.223 4.350 0.002 0.000 0.289 77 T C -0.552 174.187 174.700 0.066 0.000 1.014 77 T CA -0.257 61.908 62.100 0.107 0.000 0.986 77 T CB 1.514 70.465 68.868 0.138 0.000 1.021 77 T HN 0.937 nan 8.240 nan 0.000 0.458 78 G N 1.898 110.725 108.800 0.046 0.000 2.341 78 G HA2 0.337 4.298 3.960 0.002 0.000 0.299 78 G HA3 0.337 4.298 3.960 0.002 0.000 0.299 78 G C -1.585 173.329 174.900 0.023 0.000 1.274 78 G CA -0.586 44.533 45.100 0.031 0.000 0.853 78 G HN 0.553 nan 8.290 nan 0.000 0.493 79 D N 0.884 121.295 120.400 0.019 0.000 2.741 79 D HA 0.431 5.072 4.640 0.002 0.000 0.233 79 D C 0.375 176.683 176.300 0.013 0.000 1.160 79 D CA 0.028 54.036 54.000 0.013 0.000 1.003 79 D CB 0.114 40.920 40.800 0.011 0.000 1.064 79 D HN 0.364 nan 8.370 nan 0.000 0.503 80 T N 1.294 115.855 114.554 0.012 0.000 2.889 80 T HA 0.296 4.648 4.350 0.002 0.000 0.291 80 T C -1.286 173.414 174.700 -0.001 0.000 0.995 80 T CA -1.529 60.576 62.100 0.008 0.000 1.092 80 T CB 1.382 70.257 68.868 0.013 0.000 0.954 80 T HN 0.168 nan 8.240 nan 0.000 0.506 81 P HA 0.236 nan 4.420 nan 0.000 0.241 81 P C -0.136 177.155 177.300 -0.015 0.000 1.191 81 P CA 0.151 63.246 63.100 -0.009 0.000 0.771 81 P CB 0.356 32.052 31.700 -0.008 0.000 0.929 82 I N 0.577 121.137 120.570 -0.016 0.000 2.680 82 I HA 0.254 4.425 4.170 0.002 0.000 0.291 82 I C -1.307 174.794 176.117 -0.026 0.000 1.244 82 I CA -1.029 60.256 61.300 -0.024 0.000 1.042 82 I CB 2.364 40.351 38.000 -0.023 0.000 1.277 82 I HN -0.247 nan 8.210 nan 0.000 0.423 83 N N 7.399 126.071 118.700 -0.048 0.000 2.472 83 N HA 0.607 5.348 4.740 0.002 0.000 0.277 83 N C -0.479 174.990 175.510 -0.068 0.000 1.081 83 N CA -0.123 52.892 53.050 -0.059 0.000 0.973 83 N CB 1.427 39.848 38.487 -0.109 0.000 1.105 83 N HN 0.533 nan 8.380 nan 0.000 0.470 84 I N -2.310 118.252 120.570 -0.013 0.000 2.865 84 I HA 0.596 4.768 4.170 0.002 0.000 0.302 84 I C -1.350 174.893 176.117 0.209 0.000 1.140 84 I CA -0.905 60.412 61.300 0.028 0.000 1.021 84 I CB 1.943 39.966 38.000 0.038 0.000 1.233 84 I HN 0.015 nan 8.210 nan 0.000 0.427 85 F N 3.157 123.087 119.950 -0.035 0.000 2.382 85 F HA 0.732 5.261 4.527 0.002 0.000 0.361 85 F C 0.732 176.511 175.800 -0.035 0.000 1.109 85 F CA -1.160 56.821 58.000 -0.032 0.000 1.031 85 F CB 1.559 40.535 39.000 -0.041 0.000 1.234 85 F HN 0.757 nan 8.300 nan 0.000 0.445 86 G N 3.467 112.335 108.800 0.113 0.000 2.543 86 G HA2 0.245 4.206 3.960 0.002 0.000 0.290 86 G HA3 0.245 4.206 3.960 0.002 0.000 0.290 86 G C 1.034 175.933 174.900 -0.002 0.000 1.310 86 G CA -0.594 44.530 45.100 0.040 0.000 1.025 86 G HN 0.613 nan 8.290 nan 0.000 0.502 87 R N 0.239 120.734 120.500 -0.008 0.000 2.139 87 R HA -0.174 4.167 4.340 0.002 0.000 0.243 87 R C 2.395 178.674 176.300 -0.035 0.000 1.145 87 R CA 1.571 57.660 56.100 -0.019 0.000 0.976 87 R CB -0.295 29.997 30.300 -0.013 0.000 0.866 87 R HN 0.726 nan 8.270 nan 0.000 0.449 88 N N 1.294 119.969 118.700 -0.042 0.000 2.205 88 N HA -0.201 4.540 4.740 0.002 0.000 0.186 88 N C 1.549 177.007 175.510 -0.086 0.000 1.015 88 N CA 1.609 54.627 53.050 -0.055 0.000 0.862 88 N CB -0.226 38.230 38.487 -0.051 0.000 0.986 88 N HN 0.331 nan 8.380 nan 0.000 0.429 89 I N -0.558 119.933 120.570 -0.132 0.000 3.081 89 I HA -0.040 4.131 4.170 0.002 0.000 0.274 89 I C 1.723 177.777 176.117 -0.105 0.000 1.178 89 I CA -0.047 61.145 61.300 -0.180 0.000 1.460 89 I CB 0.047 37.806 38.000 -0.402 0.000 1.137 89 I HN -0.046 nan 8.210 nan 0.000 0.443 90 L N 0.883 122.065 121.223 -0.068 0.000 2.012 90 L HA -0.216 4.125 4.340 0.002 0.000 0.210 90 L C 2.859 179.714 176.870 -0.025 0.000 1.073 90 L CA 2.569 57.390 54.840 -0.032 0.000 0.748 90 L CB -1.544 40.502 42.059 -0.022 0.000 0.891 90 L HN 0.395 nan 8.230 nan 0.000 0.431 91 T N -3.456 111.082 114.554 -0.028 0.000 2.867 91 T HA -0.112 4.240 4.350 0.002 0.000 0.268 91 T C 1.835 176.523 174.700 -0.019 0.000 1.057 91 T CA 0.916 63.005 62.100 -0.019 0.000 1.136 91 T CB -0.585 68.272 68.868 -0.018 0.000 0.874 91 T HN 0.254 nan 8.240 nan 0.000 0.466 92 A N 0.901 123.703 122.820 -0.029 0.000 2.119 92 A HA 0.352 4.673 4.320 0.002 0.000 0.217 92 A C 2.157 179.732 177.584 -0.016 0.000 1.153 92 A CA 0.593 52.614 52.037 -0.026 0.000 0.692 92 A CB -0.656 18.320 19.000 -0.040 0.000 0.799 92 A HN 0.568 nan 8.150 nan 0.000 0.458 93 L N -1.728 119.488 121.223 -0.012 0.000 2.607 93 L HA 0.245 4.586 4.340 0.002 0.000 0.228 93 L C 1.543 178.421 176.870 0.013 0.000 1.123 93 L CA 0.523 55.365 54.840 0.005 0.000 0.890 93 L CB 0.128 42.195 42.059 0.013 0.000 1.103 93 L HN 0.521 nan 8.230 nan 0.000 0.468 94 G N 0.485 109.290 108.800 0.007 0.000 2.137 94 G HA2 -0.283 3.678 3.960 0.002 0.000 0.237 94 G HA3 -0.283 3.678 3.960 0.002 0.000 0.237 94 G C 0.265 175.176 174.900 0.018 0.000 1.002 94 G CA -0.099 45.008 45.100 0.012 0.000 0.702 94 G HN 0.207 nan 8.290 nan 0.000 0.515 95 M N 0.987 120.595 119.600 0.014 0.000 2.242 95 M HA 0.496 4.977 4.480 0.002 0.000 0.344 95 M C 0.823 177.130 176.300 0.012 0.000 1.140 95 M CA 0.540 55.850 55.300 0.018 0.000 1.160 95 M CB 1.294 33.896 32.600 0.003 0.000 1.491 95 M HN 0.639 nan 8.290 nan 0.000 0.459 96 S N 2.441 118.153 115.700 0.020 0.000 2.618 96 S HA 0.709 5.180 4.470 0.002 0.000 0.277 96 S C -1.040 173.571 174.600 0.018 0.000 1.138 96 S CA -1.138 57.071 58.200 0.015 0.000 0.844 96 S CB 1.548 64.758 63.200 0.017 0.000 1.127 96 S HN 0.703 nan 8.310 nan 0.000 0.474 97 L N 2.370 123.598 121.223 0.009 0.000 2.280 97 L HA 0.530 4.871 4.340 0.002 0.000 0.287 97 L C -0.912 175.963 176.870 0.008 0.000 1.023 97 L CA -0.621 54.223 54.840 0.007 0.000 0.819 97 L CB 1.025 43.081 42.059 -0.004 0.000 1.212 97 L HN 0.677 nan 8.230 nan 0.000 0.420 98 N N 4.379 123.088 118.700 0.014 0.000 2.459 98 N HA 0.667 5.408 4.740 0.002 0.000 0.288 98 N C -1.031 174.482 175.510 0.005 0.000 1.186 98 N CA -0.516 52.542 53.050 0.012 0.000 0.917 98 N CB 2.472 40.971 38.487 0.021 0.000 1.219 98 N HN 0.328 nan 8.380 nan 0.000 0.525 99 L N 0.000 121.226 121.223 0.004 0.000 2.949 99 L HA 0.000 4.341 4.340 0.002 0.000 0.249 99 L CA 0.000 54.840 54.840 0.000 0.000 0.813 99 L CB 0.000 42.056 42.059 -0.006 0.000 0.961 99 L HN 0.000 nan 8.230 nan 0.000 0.502