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 1nc7_1_D DATA FIRST_RESID 0 DATA SEQUENCE HXNGARKWFF PDGYIPNGKR GYLVSHESLC IXNTGDETAK IRITFLFEDS DATA SEQUENCE KPVVHEVEIS PXKSLHLRLD KLGIPKCKPY SIXAESNVPV VXQLSRLDVG DATA SEQUENCE KNHYTLXTTI GYWEEGS 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.328 175.328 0.001 0.000 0.993 0 H CA 0.000 56.049 56.048 0.001 0.000 1.023 0 H CB 0.000 29.762 29.762 0.000 0.000 1.292 3 G N 0.251 109.074 108.800 0.038 0.000 2.447 3 G HA2 0.484 4.444 3.960 0.001 0.000 0.220 3 G HA3 0.484 4.444 3.960 0.001 0.000 0.220 3 G C -1.635 173.319 174.900 0.090 0.000 1.261 3 G CA -0.080 45.077 45.100 0.095 0.000 1.000 3 G HN 1.094 nan 8.290 nan 0.000 0.515 4 A N -1.157 121.797 122.820 0.222 0.000 2.515 4 A HA 0.863 5.184 4.320 0.001 0.000 0.296 4 A C 0.729 178.419 177.584 0.177 0.000 1.094 4 A CA 0.155 52.234 52.037 0.070 0.000 0.718 4 A CB 1.556 20.413 19.000 -0.238 0.000 1.307 4 A HN 0.889 nan 8.150 nan 0.000 0.408 5 R N -0.186 120.352 120.500 0.062 0.000 2.246 5 R HA 0.096 4.437 4.340 0.001 0.000 0.199 5 R C -0.328 176.014 176.300 0.070 0.000 0.984 5 R CA 0.816 56.971 56.100 0.090 0.000 1.015 5 R CB 0.095 30.425 30.300 0.050 0.000 0.930 5 R HN 0.541 nan 8.270 nan 0.000 0.475 6 K N -0.077 120.281 120.400 -0.070 0.000 2.443 6 K HA 0.251 4.572 4.320 0.001 0.000 0.252 6 K C -1.544 174.796 176.600 -0.434 0.000 0.933 6 K CA -0.489 55.708 56.287 -0.151 0.000 0.792 6 K CB 1.906 34.387 32.500 -0.032 0.000 1.185 6 K HN -0.146 nan 8.250 nan 0.000 0.425 7 W N 2.360 123.446 121.300 -0.358 0.000 2.915 7 W HA 0.508 5.168 4.660 0.000 0.000 0.337 7 W C -0.877 175.264 176.519 -0.631 0.000 1.102 7 W CA -0.446 56.736 57.345 -0.273 0.000 1.224 7 W CB 1.235 30.663 29.460 -0.054 0.000 1.416 7 W HN 0.370 nan 8.180 nan 0.000 0.503 8 F N 2.381 122.305 119.950 -0.043 0.000 2.547 8 F HA 0.579 5.107 4.527 0.001 0.000 0.316 8 F C -0.898 174.677 175.800 -0.374 0.000 1.121 8 F CA -0.997 56.968 58.000 -0.059 0.000 0.911 8 F CB 1.332 40.379 39.000 0.078 0.000 1.179 8 F HN -0.028 nan 8.300 nan 0.000 0.443 9 F N 3.354 123.473 119.950 0.282 0.000 2.610 9 F HA 0.390 4.917 4.527 0.001 0.000 0.355 9 F C -2.091 173.786 175.800 0.128 0.000 1.140 9 F CA -1.857 56.258 58.000 0.191 0.000 1.037 9 F CB 1.493 40.579 39.000 0.143 0.000 1.287 9 F HN 0.209 nan 8.300 nan 0.000 0.457 10 P HA -0.130 nan 4.420 nan 0.000 0.219 10 P C 0.109 177.453 177.300 0.074 0.000 1.150 10 P CA 1.189 64.360 63.100 0.118 0.000 0.814 10 P CB 0.300 32.032 31.700 0.053 0.000 0.787 11 D N 0.252 120.698 120.400 0.077 0.000 2.479 11 D HA 0.313 4.953 4.640 0.001 0.000 0.218 11 D C -0.105 176.142 176.300 -0.090 0.000 1.131 11 D CA -0.295 53.702 54.000 -0.006 0.000 0.916 11 D CB -0.430 40.374 40.800 0.006 0.000 1.022 11 D HN -0.076 nan 8.370 nan 0.000 0.515 12 G N 2.183 110.795 108.800 -0.314 0.000 2.415 12 G HA2 0.524 4.485 3.960 0.001 0.000 0.327 12 G HA3 0.524 4.485 3.960 0.001 0.000 0.327 12 G C -1.658 172.688 174.900 -0.924 0.000 1.182 12 G CA -0.598 43.990 45.100 -0.853 0.000 0.924 12 G HN 0.320 nan 8.290 nan 0.000 0.470 13 Y N 2.248 122.157 120.300 -0.652 0.000 2.337 13 Y HA 0.321 4.871 4.550 0.001 0.000 0.318 13 Y C -1.494 174.433 175.900 0.045 0.000 1.258 13 Y CA -1.167 56.818 58.100 -0.191 0.000 1.132 13 Y CB 1.227 39.616 38.460 -0.118 0.000 1.307 13 Y HN 0.429 nan 8.280 nan 0.000 0.428 14 I N 8.458 128.917 120.570 -0.185 0.000 2.306 14 I HA 0.326 4.496 4.170 0.001 0.000 0.288 14 I C -2.367 173.564 176.117 -0.309 0.000 1.036 14 I CA -2.543 58.689 61.300 -0.113 0.000 1.221 14 I CB 0.669 38.657 38.000 -0.019 0.000 1.385 14 I HN 0.432 nan 8.210 nan 0.000 0.472 15 P HA 0.131 nan 4.420 nan 0.000 0.272 15 P C 0.253 177.551 177.300 -0.003 0.000 1.240 15 P CA -0.041 63.074 63.100 0.025 0.000 0.791 15 P CB 0.545 32.346 31.700 0.168 0.000 0.978 16 N N -1.266 117.455 118.700 0.035 0.000 2.205 16 N HA 0.136 4.876 4.740 0.001 0.000 0.201 16 N C 0.650 176.187 175.510 0.046 0.000 1.128 16 N CA -0.338 52.727 53.050 0.024 0.000 0.867 16 N CB -0.134 38.364 38.487 0.018 0.000 0.996 16 N HN 0.371 nan 8.380 nan 0.000 0.503 17 G N 0.253 109.097 108.800 0.072 0.000 2.562 17 G HA2 0.508 4.468 3.960 0.001 0.000 0.275 17 G HA3 0.508 4.468 3.960 0.001 0.000 0.275 17 G C -0.623 174.283 174.900 0.010 0.000 1.196 17 G CA -0.668 44.468 45.100 0.060 0.000 0.908 17 G HN 0.474 nan 8.290 nan 0.000 0.524 18 K N -1.018 119.378 120.400 -0.006 0.000 2.555 18 K HA 0.735 5.055 4.320 0.001 0.000 0.279 18 K C -1.226 175.364 176.600 -0.018 0.000 0.986 18 K CA -1.171 55.110 56.287 -0.010 0.000 0.880 18 K CB 2.254 34.764 32.500 0.017 0.000 1.474 18 K HN 0.556 nan 8.250 nan 0.000 0.433 19 R N 0.744 121.243 120.500 -0.001 0.000 2.585 19 R HA 0.323 4.664 4.340 0.001 0.000 0.288 19 R C 0.108 176.431 176.300 0.038 0.000 1.194 19 R CA 0.585 56.693 56.100 0.013 0.000 1.006 19 R CB 1.152 31.460 30.300 0.014 0.000 1.229 19 R HN 1.056 nan 8.270 nan 0.000 0.412 20 G N 3.421 112.241 108.800 0.033 0.000 2.596 20 G HA2 -0.406 3.554 3.960 0.001 0.000 0.304 20 G HA3 -0.406 3.554 3.960 0.001 0.000 0.304 20 G C 0.442 175.451 174.900 0.181 0.000 1.189 20 G CA 0.700 45.815 45.100 0.025 0.000 0.986 20 G HN 0.701 nan 8.290 nan 0.000 0.548 21 Y N 0.669 120.980 120.300 0.018 0.000 2.519 21 Y HA 0.299 4.849 4.550 0.001 0.000 0.287 21 Y C 1.738 177.641 175.900 0.006 0.000 1.128 21 Y CA -0.250 57.855 58.100 0.009 0.000 1.282 21 Y CB 0.056 38.522 38.460 0.010 0.000 1.027 21 Y HN 0.118 nan 8.280 nan 0.000 0.551 22 L N 1.325 122.650 121.223 0.169 0.000 2.357 22 L HA 0.382 4.722 4.340 0.001 0.000 0.273 22 L C -0.255 176.651 176.870 0.060 0.000 1.080 22 L CA -0.849 54.050 54.840 0.099 0.000 0.803 22 L CB 1.379 43.483 42.059 0.075 0.000 1.174 22 L HN -0.180 nan 8.230 nan 0.000 0.443 23 V N -1.122 118.834 119.914 0.070 0.000 2.823 23 V HA 0.533 4.653 4.120 0.001 0.000 0.312 23 V C 0.071 176.243 176.094 0.130 0.000 1.072 23 V CA -0.776 61.561 62.300 0.062 0.000 0.937 23 V CB 1.657 33.506 31.823 0.043 0.000 1.013 23 V HN 0.716 nan 8.190 nan 0.000 0.430 24 S N 3.966 119.698 115.700 0.053 0.000 2.560 24 S HA 0.442 4.913 4.470 0.001 0.000 0.284 24 S C -0.108 174.556 174.600 0.106 0.000 1.327 24 S CA 0.145 58.354 58.200 0.015 0.000 1.055 24 S CB -0.352 62.855 63.200 0.012 0.000 0.868 24 S HN 1.329 nan 8.310 nan 0.000 0.506 25 H N 0.223 119.281 119.070 -0.019 0.000 2.887 25 H HA 0.499 5.055 4.556 0.001 0.000 0.290 25 H C -1.614 173.722 175.328 0.013 0.000 1.429 25 H CA -0.994 55.052 56.048 -0.004 0.000 1.137 25 H CB 0.785 30.539 29.762 -0.014 0.000 1.824 25 H HN 0.556 nan 8.280 nan 0.000 0.520 26 E N 0.532 120.817 120.200 0.141 0.000 2.293 26 E HA 0.479 4.829 4.350 0.001 0.000 0.270 26 E C -1.166 175.537 176.600 0.172 0.000 0.879 26 E CA -1.010 55.436 56.400 0.077 0.000 0.756 26 E CB 2.772 32.538 29.700 0.109 0.000 1.208 26 E HN 0.462 nan 8.360 nan 0.000 0.428 27 S N 1.983 117.739 115.700 0.093 0.000 2.596 27 S HA 0.291 4.761 4.470 0.001 0.000 0.318 27 S C -0.911 173.633 174.600 -0.094 0.000 1.097 27 S CA -0.642 57.593 58.200 0.058 0.000 1.080 27 S CB 0.671 63.932 63.200 0.102 0.000 0.991 27 S HN 0.339 nan 8.310 nan 0.000 0.471 28 L N 4.724 125.883 121.223 -0.106 0.000 2.268 28 L HA 0.477 4.818 4.340 0.001 0.000 0.289 28 L C -0.853 175.887 176.870 -0.216 0.000 1.064 28 L CA -0.258 54.448 54.840 -0.223 0.000 0.824 28 L CB -0.464 41.499 42.059 -0.160 0.000 1.202 28 L HN 0.680 nan 8.230 nan 0.000 0.433 29 C N 6.261 125.376 119.300 -0.310 0.000 2.307 29 C HA 0.626 5.087 4.460 0.001 0.000 0.340 29 C C 0.577 175.405 174.990 -0.271 0.000 1.275 29 C CA -0.809 57.995 59.018 -0.358 0.000 1.811 29 C CB -0.627 26.755 27.740 -0.598 0.000 2.372 29 C HN 0.761 nan 8.230 nan 0.000 0.531 33 T N -0.643 113.910 114.554 -0.003 0.000 3.122 33 T HA 0.376 4.727 4.350 0.001 0.000 0.250 33 T C 0.961 175.666 174.700 0.009 0.000 1.067 33 T CA 0.356 62.456 62.100 0.001 0.000 0.966 33 T CB 0.069 68.936 68.868 -0.002 0.000 1.002 33 T HN 0.405 nan 8.240 nan 0.000 0.542 34 G N 0.378 109.186 108.800 0.012 0.000 2.543 34 G HA2 0.393 4.353 3.960 0.001 0.000 0.290 34 G HA3 0.393 4.353 3.960 0.001 0.000 0.290 34 G C -0.049 174.858 174.900 0.012 0.000 1.310 34 G CA -0.522 44.587 45.100 0.016 0.000 1.025 34 G HN 0.219 nan 8.290 nan 0.000 0.502 35 D N -0.530 119.878 120.400 0.012 0.000 2.349 35 D HA 0.108 4.749 4.640 0.001 0.000 0.214 35 D C 0.362 176.667 176.300 0.008 0.000 1.063 35 D CA 0.574 54.579 54.000 0.009 0.000 0.847 35 D CB 0.924 41.730 40.800 0.009 0.000 0.933 35 D HN 0.439 nan 8.370 nan 0.000 0.513 36 E N 0.143 120.348 120.200 0.010 0.000 2.288 36 E HA 0.283 4.634 4.350 0.001 0.000 0.268 36 E C -0.579 176.027 176.600 0.010 0.000 0.885 36 E CA -0.545 55.861 56.400 0.009 0.000 0.767 36 E CB 2.007 31.713 29.700 0.010 0.000 1.220 36 E HN -0.219 nan 8.360 nan 0.000 0.427 37 T N 1.520 116.080 114.554 0.009 0.000 2.928 37 T HA 0.219 4.570 4.350 0.001 0.000 0.305 37 T C -0.158 174.549 174.700 0.013 0.000 1.035 37 T CA -0.128 61.977 62.100 0.010 0.000 1.145 37 T CB 0.526 69.399 68.868 0.009 0.000 0.963 37 T HN 0.471 nan 8.240 nan 0.000 0.545 38 A N 4.000 126.829 122.820 0.014 0.000 2.274 38 A HA 0.498 4.818 4.320 0.001 0.000 0.309 38 A C 0.078 177.674 177.584 0.019 0.000 1.226 38 A CA -0.745 51.303 52.037 0.018 0.000 0.853 38 A CB 0.422 19.433 19.000 0.019 0.000 1.146 38 A HN 0.791 nan 8.150 nan 0.000 0.518 39 K N 2.767 123.180 120.400 0.022 0.000 2.293 39 K HA 0.553 4.874 4.320 0.001 0.000 0.267 39 K C -1.214 175.402 176.600 0.027 0.000 1.010 39 K CA 0.097 56.398 56.287 0.023 0.000 0.875 39 K CB 1.372 33.884 32.500 0.021 0.000 1.106 39 K HN 0.654 nan 8.250 nan 0.000 0.450 40 I N 2.680 123.267 120.570 0.028 0.000 2.433 40 I HA 0.352 4.523 4.170 0.001 0.000 0.292 40 I C -0.127 176.008 176.117 0.032 0.000 1.001 40 I CA -0.909 60.409 61.300 0.029 0.000 1.119 40 I CB 1.766 39.781 38.000 0.025 0.000 1.289 40 I HN 0.423 nan 8.210 nan 0.000 0.438 41 R N 7.197 127.711 120.500 0.024 0.000 2.229 41 R HA 0.604 4.944 4.340 0.001 0.000 0.332 41 R C -1.257 175.043 176.300 -0.001 0.000 0.989 41 R CA -0.454 55.662 56.100 0.025 0.000 0.842 41 R CB 0.788 31.100 30.300 0.020 0.000 1.119 41 R HN 0.631 nan 8.270 nan 0.000 0.456 42 I N 4.273 124.850 120.570 0.012 0.000 2.330 42 I HA 0.215 4.386 4.170 0.001 0.000 0.289 42 I C -0.262 175.772 176.117 -0.138 0.000 1.001 42 I CA -0.562 60.677 61.300 -0.101 0.000 1.193 42 I CB 2.022 39.959 38.000 -0.105 0.000 1.345 42 I HN 0.537 nan 8.210 nan 0.000 0.461 43 T N 6.315 120.738 114.554 -0.219 0.000 2.767 43 T HA 0.500 4.851 4.350 0.001 0.000 0.284 43 T C -0.468 174.045 174.700 -0.311 0.000 0.973 43 T CA -0.242 61.782 62.100 -0.126 0.000 0.996 43 T CB 0.513 69.361 68.868 -0.032 0.000 0.927 43 T HN 0.107 nan 8.240 nan 0.000 0.456 44 F N 3.046 122.989 119.950 -0.011 0.000 2.411 44 F HA 0.505 5.033 4.527 0.001 0.000 0.352 44 F C 0.166 175.773 175.800 -0.322 0.000 1.123 44 F CA -1.015 56.867 58.000 -0.197 0.000 1.044 44 F CB 0.851 39.668 39.000 -0.305 0.000 1.135 44 F HN 0.203 nan 8.300 nan 0.000 0.461 45 L N 3.992 125.093 121.223 -0.202 0.000 2.325 45 L HA 0.579 4.919 4.340 0.001 0.000 0.278 45 L C -0.771 175.871 176.870 -0.381 0.000 1.023 45 L CA -0.661 54.088 54.840 -0.150 0.000 0.811 45 L CB 1.369 43.435 42.059 0.012 0.000 1.249 45 L HN 0.460 nan 8.230 nan 0.000 0.431 46 F N -0.315 119.754 119.950 0.199 0.000 2.631 46 F HA 0.354 4.882 4.527 0.001 0.000 0.350 46 F C 1.355 177.237 175.800 0.138 0.000 1.080 46 F CA -0.668 57.446 58.000 0.190 0.000 1.026 46 F CB 1.031 40.125 39.000 0.156 0.000 1.347 46 F HN 0.457 nan 8.300 nan 0.000 0.501 47 E N -0.212 120.188 120.200 0.334 0.000 2.112 47 E HA -0.075 4.276 4.350 0.001 0.000 0.190 47 E C -0.162 176.537 176.600 0.164 0.000 0.979 47 E CA 1.205 57.724 56.400 0.199 0.000 0.814 47 E CB 0.169 29.968 29.700 0.165 0.000 0.762 47 E HN 0.492 nan 8.360 nan 0.000 0.460 48 D N -0.306 120.198 120.400 0.173 0.000 2.636 48 D HA 0.203 4.843 4.640 0.001 0.000 0.270 48 D C -0.587 175.773 176.300 0.101 0.000 1.430 48 D CA 0.108 54.177 54.000 0.114 0.000 0.796 48 D CB 1.197 42.044 40.800 0.079 0.000 1.117 48 D HN -0.136 nan 8.370 nan 0.000 0.480 49 S N 0.014 115.806 115.700 0.154 0.000 2.632 49 S HA 0.424 4.894 4.470 0.001 0.000 0.289 49 S C 0.041 174.762 174.600 0.202 0.000 1.115 49 S CA -0.736 57.522 58.200 0.096 0.000 0.889 49 S CB 2.763 65.910 63.200 -0.088 0.000 1.116 49 S HN -0.082 nan 8.310 nan 0.000 0.486 50 K N 1.109 121.597 120.400 0.147 0.000 2.138 50 K HA 0.388 4.708 4.320 0.001 0.000 0.251 50 K C -2.500 174.281 176.600 0.302 0.000 1.015 50 K CA -1.632 54.764 56.287 0.182 0.000 0.917 50 K CB -0.049 32.515 32.500 0.107 0.000 1.021 50 K HN 0.290 nan 8.250 nan 0.000 0.485 51 P HA 0.031 nan 4.420 nan 0.000 0.269 51 P C -1.156 176.320 177.300 0.292 0.000 1.215 51 P CA -0.248 63.028 63.100 0.294 0.000 0.780 51 P CB 0.589 32.394 31.700 0.176 0.000 0.898 52 V N 2.615 122.754 119.914 0.375 0.000 2.588 52 V HA 0.357 4.477 4.120 0.001 0.000 0.304 52 V C -0.232 176.068 176.094 0.344 0.000 1.042 52 V CA -0.604 61.882 62.300 0.311 0.000 0.877 52 V CB 2.305 34.348 31.823 0.367 0.000 0.996 52 V HN 0.196 nan 8.190 nan 0.000 0.425 53 V N 4.168 124.184 119.914 0.170 0.000 2.495 53 V HA 0.583 4.703 4.120 0.001 0.000 0.298 53 V C -0.719 175.390 176.094 0.025 0.000 1.031 53 V CA -0.608 61.788 62.300 0.160 0.000 0.871 53 V CB 1.752 33.621 31.823 0.076 0.000 0.988 53 V HN 0.952 nan 8.190 nan 0.000 0.432 54 H N 1.783 120.963 119.070 0.183 0.000 2.797 54 H HA 0.752 5.308 4.556 0.001 0.000 0.362 54 H C -0.705 174.676 175.328 0.088 0.000 1.183 54 H CA -0.714 55.421 56.048 0.144 0.000 1.197 54 H CB 1.772 31.665 29.762 0.217 0.000 1.835 54 H HN 0.554 nan 8.280 nan 0.000 0.567 55 E N 0.972 121.285 120.200 0.188 0.000 2.293 55 E HA 0.494 4.845 4.350 0.001 0.000 0.270 55 E C -1.027 175.631 176.600 0.096 0.000 0.879 55 E CA -0.836 55.628 56.400 0.107 0.000 0.756 55 E CB 2.935 32.672 29.700 0.062 0.000 1.208 55 E HN 0.392 nan 8.360 nan 0.000 0.428 56 V N -1.464 118.490 119.914 0.066 0.000 3.188 56 V HA 0.681 4.801 4.120 0.001 0.000 0.305 56 V C -0.841 175.272 176.094 0.032 0.000 1.232 56 V CA -0.864 61.465 62.300 0.048 0.000 1.043 56 V CB 2.501 34.350 31.823 0.043 0.000 1.068 56 V HN 0.616 nan 8.190 nan 0.000 0.439 57 E N 1.717 121.931 120.200 0.024 0.000 2.317 57 E HA 0.741 5.092 4.350 0.001 0.000 0.270 57 E C -1.535 175.073 176.600 0.012 0.000 0.885 57 E CA -0.772 55.639 56.400 0.017 0.000 0.760 57 E CB 3.077 32.787 29.700 0.016 0.000 1.227 57 E HN 0.717 nan 8.360 nan 0.000 0.434 58 I N 1.647 122.223 120.570 0.009 0.000 2.512 58 I HA 0.206 4.377 4.170 0.001 0.000 0.287 58 I C -0.182 175.938 176.117 0.004 0.000 1.069 58 I CA -0.631 60.672 61.300 0.005 0.000 1.056 58 I CB 2.025 40.025 38.000 -0.001 0.000 1.229 58 I HN 0.371 nan 8.210 nan 0.000 0.429 59 S N 6.305 122.007 115.700 0.003 0.000 2.589 59 S HA 0.259 4.729 4.470 0.001 0.000 0.265 59 S C -2.171 172.431 174.600 0.002 0.000 1.342 59 S CA -0.704 57.498 58.200 0.003 0.000 1.005 59 S CB 0.227 63.428 63.200 0.001 0.000 0.909 59 S HN 0.378 nan 8.310 nan 0.000 0.555 63 S N 0.612 116.320 115.700 0.013 0.000 2.578 63 S HA 0.827 5.298 4.470 0.001 0.000 0.301 63 S C -1.498 173.139 174.600 0.063 0.000 1.091 63 S CA -0.673 57.554 58.200 0.046 0.000 1.032 63 S CB 0.836 64.081 63.200 0.075 0.000 1.064 63 S HN 0.431 nan 8.310 nan 0.000 0.508 64 L N 4.121 125.408 121.223 0.108 0.000 2.528 64 L HA 0.479 4.819 4.340 0.001 0.000 0.267 64 L C -1.486 175.489 176.870 0.175 0.000 0.961 64 L CA -0.057 54.844 54.840 0.102 0.000 0.866 64 L CB 1.576 43.655 42.059 0.032 0.000 1.248 64 L HN 0.886 nan 8.230 nan 0.000 0.404 65 H N 5.861 124.908 119.070 -0.038 0.000 2.746 65 H HA 0.316 4.872 4.556 0.001 0.000 0.269 65 H C -0.738 174.570 175.328 -0.034 0.000 1.248 65 H CA -0.922 55.105 56.048 -0.036 0.000 1.258 65 H CB 1.483 31.231 29.762 -0.024 0.000 1.441 65 H HN 0.440 nan 8.280 nan 0.000 0.508 66 L N 4.515 125.765 121.223 0.045 0.000 2.369 66 L HA 0.121 4.462 4.340 0.001 0.000 0.279 66 L C 0.254 177.135 176.870 0.019 0.000 1.108 66 L CA -0.295 54.557 54.840 0.020 0.000 0.852 66 L CB 0.287 42.349 42.059 0.006 0.000 1.169 66 L HN 0.413 nan 8.230 nan 0.000 0.452 67 R N 6.379 126.881 120.500 0.002 0.000 2.291 67 R HA 0.143 4.483 4.340 0.001 0.000 0.333 67 R C 0.824 177.115 176.300 -0.015 0.000 1.082 67 R CA -0.056 56.037 56.100 -0.010 0.000 0.948 67 R CB 0.324 30.578 30.300 -0.076 0.000 1.009 67 R HN 0.816 nan 8.270 nan 0.000 0.460 68 L N 1.727 122.966 121.223 0.026 0.000 2.376 68 L HA -0.140 4.201 4.340 0.001 0.000 0.219 68 L C 1.551 178.375 176.870 -0.077 0.000 1.133 68 L CA 0.923 55.755 54.840 -0.013 0.000 0.816 68 L CB -0.242 41.879 42.059 0.103 0.000 0.933 68 L HN 0.521 nan 8.230 nan 0.000 0.449 69 D N 0.143 120.532 120.400 -0.018 0.000 2.363 69 D HA -0.136 4.504 4.640 0.001 0.000 0.226 69 D C 1.010 177.268 176.300 -0.071 0.000 1.020 69 D CA 0.512 54.493 54.000 -0.033 0.000 0.892 69 D CB 0.031 40.847 40.800 0.028 0.000 0.900 69 D HN 0.303 nan 8.370 nan 0.000 0.531 70 K N 0.317 120.665 120.400 -0.088 0.000 2.593 70 K HA 0.309 4.630 4.320 0.001 0.000 0.208 70 K C 0.858 177.396 176.600 -0.103 0.000 1.051 70 K CA -0.134 56.103 56.287 -0.083 0.000 1.111 70 K CB 0.832 33.291 32.500 -0.069 0.000 0.849 70 K HN 0.093 nan 8.250 nan 0.000 0.479 71 L N -0.453 120.667 121.223 -0.172 0.000 2.808 71 L HA 0.244 4.585 4.340 0.001 0.000 0.246 71 L C 0.930 177.722 176.870 -0.130 0.000 1.153 71 L CA -0.032 54.668 54.840 -0.233 0.000 0.956 71 L CB 0.633 42.325 42.059 -0.611 0.000 1.270 71 L HN 0.436 nan 8.230 nan 0.000 0.528 72 G N 1.100 109.834 108.800 -0.110 0.000 2.159 72 G HA2 -0.275 3.686 3.960 0.001 0.000 0.256 72 G HA3 -0.275 3.686 3.960 0.001 0.000 0.256 72 G C 0.293 175.122 174.900 -0.118 0.000 0.977 72 G CA -0.191 44.864 45.100 -0.075 0.000 0.652 72 G HN 0.286 nan 8.290 nan 0.000 0.531 73 I N 1.978 122.425 120.570 -0.205 0.000 2.556 73 I HA 0.222 4.392 4.170 0.001 0.000 0.284 73 I C -1.435 174.596 176.117 -0.142 0.000 1.114 73 I CA -1.783 59.379 61.300 -0.231 0.000 1.418 73 I CB 0.664 38.399 38.000 -0.442 0.000 1.394 73 I HN -0.093 nan 8.210 nan 0.000 0.552 74 P HA 0.071 nan 4.420 nan 0.000 0.265 74 P C -0.826 176.436 177.300 -0.063 0.000 1.193 74 P CA -0.094 62.953 63.100 -0.089 0.000 0.765 74 P CB 0.407 32.041 31.700 -0.109 0.000 0.823 75 K N 1.375 121.728 120.400 -0.079 0.000 2.202 75 K HA 0.181 4.502 4.320 0.001 0.000 0.264 75 K C 0.109 176.607 176.600 -0.170 0.000 1.010 75 K CA -0.395 55.818 56.287 -0.122 0.000 0.940 75 K CB 0.167 32.612 32.500 -0.092 0.000 0.983 75 K HN 0.511 nan 8.250 nan 0.000 0.475 76 C N 1.154 120.207 119.300 -0.412 0.000 4.268 76 C HA -0.132 4.329 4.460 0.001 0.000 0.299 76 C C 0.168 175.105 174.990 -0.088 0.000 1.429 76 C CA 0.685 59.426 59.018 -0.461 0.000 2.018 76 C CB -2.216 25.493 27.740 -0.051 0.000 1.277 76 C HN 0.795 nan 8.230 nan 0.000 0.767 77 K N 1.258 121.614 120.400 -0.074 0.000 2.579 77 K HA 0.394 4.714 4.320 0.001 0.000 0.250 77 K C -2.318 174.542 176.600 0.433 0.000 0.952 77 K CA -1.415 55.006 56.287 0.224 0.000 0.857 77 K CB 1.751 34.358 32.500 0.178 0.000 1.123 77 K HN 0.105 nan 8.250 nan 0.000 0.433 78 P HA 0.001 nan 4.420 nan 0.000 0.266 78 P C -1.339 176.201 177.300 0.401 0.000 1.195 78 P CA 0.323 63.651 63.100 0.381 0.000 0.768 78 P CB 0.175 32.020 31.700 0.241 0.000 0.838 79 Y N -1.304 119.109 120.300 0.190 0.000 2.744 79 Y HA 0.734 5.285 4.550 0.001 0.000 0.330 79 Y C -1.116 174.800 175.900 0.027 0.000 1.263 79 Y CA -1.179 56.914 58.100 -0.011 0.000 1.065 79 Y CB 0.363 38.694 38.460 -0.216 0.000 1.306 79 Y HN 0.281 nan 8.280 nan 0.000 0.459 80 S N 0.641 116.471 115.700 0.215 0.000 2.595 80 S HA 0.803 5.274 4.470 0.001 0.000 0.281 80 S C -1.019 173.709 174.600 0.214 0.000 1.117 80 S CA -0.730 57.579 58.200 0.182 0.000 0.873 80 S CB 1.641 64.909 63.200 0.113 0.000 1.108 80 S HN 0.618 nan 8.310 nan 0.000 0.477 84 E N 1.028 121.200 120.200 -0.045 0.000 2.191 84 E HA 0.583 4.933 4.350 0.001 0.000 0.263 84 E C -0.653 175.965 176.600 0.031 0.000 0.881 84 E CA -0.523 55.871 56.400 -0.010 0.000 0.757 84 E CB 2.131 31.821 29.700 -0.016 0.000 1.147 84 E HN 0.538 nan 8.360 nan 0.000 0.414 85 S N 1.673 117.410 115.700 0.061 0.000 2.578 85 S HA 0.172 4.642 4.470 0.001 0.000 0.301 85 S C 0.845 175.475 174.600 0.050 0.000 1.091 85 S CA -0.744 57.493 58.200 0.062 0.000 1.032 85 S CB 0.739 63.995 63.200 0.093 0.000 1.064 85 S HN 0.683 nan 8.310 nan 0.000 0.508 86 N N 2.024 120.748 118.700 0.039 0.000 2.409 86 N HA -0.045 4.695 4.740 0.001 0.000 0.179 86 N C 0.492 176.022 175.510 0.032 0.000 1.032 86 N CA 0.976 54.044 53.050 0.031 0.000 0.898 86 N CB -0.534 37.967 38.487 0.024 0.000 0.971 86 N HN 0.474 nan 8.380 nan 0.000 0.441 87 V N -4.030 115.909 119.914 0.041 0.000 3.040 87 V HA 0.655 4.775 4.120 0.001 0.000 0.312 87 V C -3.085 173.048 176.094 0.065 0.000 1.115 87 V CA -2.700 59.625 62.300 0.041 0.000 0.998 87 V CB 1.728 33.570 31.823 0.031 0.000 1.042 87 V HN -0.270 nan 8.190 nan 0.000 0.433 88 P HA 0.363 nan 4.420 nan 0.000 0.265 88 P C -0.433 176.933 177.300 0.110 0.000 1.193 88 P CA 0.347 63.510 63.100 0.105 0.000 0.765 88 P CB 0.804 32.551 31.700 0.079 0.000 0.823 89 V N 0.959 120.983 119.914 0.183 0.000 3.181 89 V HA 0.743 4.864 4.120 0.001 0.000 0.307 89 V C -0.615 175.524 176.094 0.075 0.000 1.310 89 V CA -0.814 61.534 62.300 0.079 0.000 1.067 89 V CB 1.920 33.746 31.823 0.005 0.000 1.081 89 V HN 0.203 nan 8.190 nan 0.000 0.453 93 L N 2.030 123.036 121.223 -0.361 0.000 2.333 93 L HA 0.769 5.110 4.340 0.001 0.000 0.280 93 L C -1.517 175.253 176.870 -0.167 0.000 1.004 93 L CA 0.180 54.728 54.840 -0.486 0.000 0.820 93 L CB 2.215 43.774 42.059 -0.834 0.000 1.247 93 L HN 0.606 nan 8.230 nan 0.000 0.416 94 S N 4.509 120.128 115.700 -0.136 0.000 2.542 94 S HA 0.705 5.175 4.470 0.001 0.000 0.293 94 S C -0.999 173.555 174.600 -0.076 0.000 1.089 94 S CA -0.740 57.418 58.200 -0.070 0.000 0.961 94 S CB 2.093 65.262 63.200 -0.052 0.000 1.062 94 S HN 0.647 nan 8.310 nan 0.000 0.483 95 R N 1.620 122.075 120.500 -0.075 0.000 2.599 95 R HA 0.634 4.975 4.340 0.001 0.000 0.295 95 R C -1.889 174.308 176.300 -0.172 0.000 0.963 95 R CA -0.790 55.242 56.100 -0.114 0.000 0.883 95 R CB 0.976 31.251 30.300 -0.042 0.000 1.171 95 R HN 0.539 nan 8.270 nan 0.000 0.450 96 L N 3.913 124.930 121.223 -0.343 0.000 2.298 96 L HA 0.421 4.762 4.340 0.001 0.000 0.284 96 L C -1.357 175.360 176.870 -0.254 0.000 1.013 96 L CA -0.188 54.434 54.840 -0.362 0.000 0.824 96 L CB 1.562 43.269 42.059 -0.588 0.000 1.221 96 L HN 0.569 nan 8.230 nan 0.000 0.418 97 D N 4.411 124.732 120.400 -0.132 0.000 2.441 97 D HA 0.406 5.047 4.640 0.001 0.000 0.231 97 D C -1.382 174.882 176.300 -0.061 0.000 1.073 97 D CA 0.068 54.077 54.000 0.014 0.000 0.850 97 D CB 1.670 42.550 40.800 0.134 0.000 1.062 97 D HN 0.394 nan 8.370 nan 0.000 0.524 98 V N 2.740 122.523 119.914 -0.218 0.000 3.040 98 V HA 0.994 5.115 4.120 0.001 0.000 0.312 98 V C -0.092 175.623 176.094 -0.631 0.000 1.115 98 V CA -0.021 61.951 62.300 -0.547 0.000 0.998 98 V CB 1.828 33.375 31.823 -0.460 0.000 1.042 98 V HN 0.634 nan 8.190 nan 0.000 0.433 99 G N 2.809 111.128 108.800 -0.802 0.000 2.606 99 G HA2 0.299 4.259 3.960 0.001 0.000 0.300 99 G HA3 0.299 4.259 3.960 0.001 0.000 0.300 99 G C -0.167 174.650 174.900 -0.139 0.000 1.360 99 G CA 0.111 45.019 45.100 -0.320 0.000 0.783 99 G HN 0.866 nan 8.290 nan 0.000 0.484 100 K N -0.762 119.638 120.400 -0.000 0.000 2.152 100 K HA -0.056 4.265 4.320 0.001 0.000 0.206 100 K C 0.893 177.520 176.600 0.045 0.000 1.048 100 K CA 1.844 58.146 56.287 0.024 0.000 0.933 100 K CB -0.070 32.455 32.500 0.040 0.000 0.721 100 K HN 0.328 nan 8.250 nan 0.000 0.447 101 N N 0.355 119.116 118.700 0.101 0.000 2.282 101 N HA 0.051 4.792 4.740 0.001 0.000 0.240 101 N C -1.227 174.410 175.510 0.211 0.000 1.182 101 N CA -0.308 52.819 53.050 0.129 0.000 0.874 101 N CB 0.758 39.315 38.487 0.117 0.000 1.126 101 N HN 0.339 nan 8.380 nan 0.000 0.516 102 H N -2.243 116.874 119.070 0.079 0.000 3.037 102 H HA 0.301 4.858 4.556 0.001 0.000 0.336 102 H C -1.884 173.546 175.328 0.170 0.000 1.323 102 H CA -0.750 55.357 56.048 0.099 0.000 1.159 102 H CB 0.949 30.750 29.762 0.065 0.000 1.882 102 H HN 0.049 nan 8.280 nan 0.000 0.535 103 Y N 1.289 121.603 120.300 0.024 0.000 2.275 103 Y HA 0.370 4.920 4.550 0.001 0.000 0.319 103 Y C -1.638 174.289 175.900 0.045 0.000 1.204 103 Y CA -0.150 57.930 58.100 -0.033 0.000 1.136 103 Y CB 1.805 40.239 38.460 -0.043 0.000 1.228 103 Y HN 1.079 nan 8.280 nan 0.000 0.413 104 T N 6.434 121.119 114.554 0.218 0.000 2.923 104 T HA 0.703 5.054 4.350 0.001 0.000 0.311 104 T C -1.589 173.160 174.700 0.082 0.000 1.183 104 T CA -0.356 61.860 62.100 0.192 0.000 1.020 104 T CB 1.192 70.150 68.868 0.150 0.000 1.165 104 T HN 0.610 nan 8.240 nan 0.000 0.482 108 T N 2.308 116.943 114.554 0.136 0.000 2.957 108 T HA 0.569 4.920 4.350 0.001 0.000 0.336 108 T C -1.168 173.719 174.700 0.312 0.000 1.462 108 T CA -0.479 61.743 62.100 0.203 0.000 1.073 108 T CB 1.110 70.110 68.868 0.219 0.000 1.319 108 T HN 0.726 nan 8.240 nan 0.000 0.485 109 I N 3.467 124.215 120.570 0.296 0.000 2.779 109 I HA 0.590 4.761 4.170 0.001 0.000 0.285 109 I C 1.051 177.459 176.117 0.484 0.000 1.134 109 I CA 0.636 62.159 61.300 0.371 0.000 1.398 109 I CB 0.782 38.981 38.000 0.332 0.000 1.404 109 I HN 0.743 nan 8.210 nan 0.000 0.587 110 G N 4.756 113.875 108.800 0.532 0.000 2.557 110 G HA2 0.194 4.155 3.960 0.001 0.000 0.292 110 G HA3 0.194 4.155 3.960 0.001 0.000 0.292 110 G C -1.366 173.734 174.900 0.333 0.000 1.237 110 G CA -0.444 44.652 45.100 -0.006 0.000 0.978 110 G HN 0.650 nan 8.290 nan 0.000 0.498 111 Y N 0.113 120.379 120.300 -0.057 0.000 2.304 111 Y HA 0.517 5.067 4.550 0.000 0.000 0.328 111 Y C -0.380 175.428 175.900 -0.155 0.000 1.123 111 Y CA -1.491 56.505 58.100 -0.174 0.000 1.218 111 Y CB 0.723 39.043 38.460 -0.233 0.000 1.207 111 Y HN 0.634 nan 8.280 nan 0.000 0.495 112 W N 4.137 124.681 121.300 -1.259 0.000 2.799 112 W HA 0.816 5.476 4.660 0.000 0.000 0.349 112 W C -1.696 174.115 176.519 -1.180 0.000 1.100 112 W CA -1.100 55.387 57.345 -1.430 0.000 1.174 112 W CB 1.092 29.468 29.460 -1.805 0.000 1.427 112 W HN 0.618 nan 8.180 nan 0.000 0.547 113 E N 0.632 120.529 120.200 -0.505 0.000 2.366 113 E HA 0.186 4.536 4.350 0.001 0.000 0.278 113 E C -1.278 175.261 176.600 -0.102 0.000 0.923 113 E CA -1.047 55.194 56.400 -0.265 0.000 0.761 113 E CB 1.888 31.537 29.700 -0.085 0.000 1.231 113 E HN 0.700 nan 8.360 nan 0.000 0.443 114 E N 1.300 121.476 120.200 -0.041 0.000 2.313 114 E HA -0.224 4.126 4.350 0.001 0.000 0.190 114 E C -0.469 176.134 176.600 0.005 0.000 1.406 114 E CA 0.838 57.234 56.400 -0.007 0.000 0.668 114 E CB -1.340 28.361 29.700 0.002 0.000 1.135 114 E HN 0.824 nan 8.360 nan 0.000 0.375 115 G N 0.761 109.580 108.800 0.032 0.000 2.334 115 G HA2 -0.081 3.879 3.960 0.001 0.000 0.222 115 G HA3 -0.081 3.879 3.960 0.001 0.000 0.222 115 G C -0.109 174.818 174.900 0.044 0.000 1.077 115 G CA 0.059 45.180 45.100 0.035 0.000 0.861 115 G HN 0.541 nan 8.290 nan 0.000 0.508 116 S N 0.000 115.780 115.700 0.134 0.000 2.498 116 S HA 0.000 4.470 4.470 0.001 0.000 0.327 116 S CA 0.000 58.347 58.200 0.244 0.000 1.107 116 S CB 0.000 63.398 63.200 0.330 0.000 0.593 116 S HN 0.000 nan 8.310 nan 0.000 0.517