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 1rms_1_A DATA FIRST_RESID 1 DATA SEQUENCE EScEYTcGST cYWSSDVSAA KAKGYSLYES GDTIDDYPHE YHDYEGFDFP DATA SEQUENCE VSGTYYEYPI MSDYDVYTGG SPGADRVIFN GDDELAGVIT HTGASGDDFV DATA SEQUENCE AcSSS 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.111 176.600 -0.815 0.000 1.382 1 E CA 0.000 55.786 56.400 -1.023 0.000 0.976 1 E CB 0.000 28.688 29.700 -1.687 0.000 0.812 2 S N -0.939 114.518 115.700 -0.405 0.000 2.624 2 S HA 0.453 4.924 4.470 0.001 0.000 0.263 2 S C 0.521 175.123 174.600 0.002 0.000 1.287 2 S CA -0.699 57.410 58.200 -0.152 0.000 0.990 2 S CB 0.867 64.002 63.200 -0.108 0.000 0.950 2 S HN 0.485 nan 8.310 nan 0.000 0.561 3 c N 2.156 120.816 118.600 0.100 0.000 2.520 3 c HA 0.284 4.855 4.570 0.001 0.000 0.369 3 c C 1.883 176.018 174.090 0.076 0.000 1.244 3 c CA -0.265 56.174 56.329 0.182 0.000 1.677 3 c CB -1.582 41.006 42.510 0.129 0.000 2.324 3 c HN 1.150 nan 8.230 nan 0.000 0.557 4 E N 1.973 122.233 120.200 0.101 0.000 2.038 4 E HA -0.134 4.217 4.350 0.001 0.000 0.195 4 E C -0.369 176.041 176.600 -0.315 0.000 1.000 4 E CA 1.543 57.889 56.400 -0.091 0.000 0.803 4 E CB 0.190 29.899 29.700 0.015 0.000 0.750 4 E HN 0.775 nan 8.360 nan 0.000 0.448 5 Y N -1.193 119.195 120.300 0.148 0.000 2.545 5 Y HA 0.366 4.916 4.550 0.001 0.000 0.348 5 Y C -0.753 175.249 175.900 0.171 0.000 1.002 5 Y CA -0.927 57.255 58.100 0.137 0.000 1.039 5 Y CB 2.549 41.096 38.460 0.144 0.000 1.271 5 Y HN -0.281 nan 8.280 nan 0.000 0.467 6 T N 1.572 116.294 114.554 0.281 0.000 2.809 6 T HA 0.342 4.693 4.350 0.001 0.000 0.284 6 T C -1.117 173.686 174.700 0.172 0.000 0.992 6 T CA -0.472 61.728 62.100 0.167 0.000 0.957 6 T CB 0.300 69.219 68.868 0.085 0.000 0.942 6 T HN 0.604 nan 8.240 nan 0.000 0.439 7 c N 4.108 122.799 118.600 0.152 0.000 2.206 7 c HA 0.722 5.293 4.570 0.001 0.000 0.324 7 c C 1.722 175.857 174.090 0.075 0.000 1.120 7 c CA 0.294 56.714 56.329 0.151 0.000 1.546 7 c CB -1.057 41.629 42.510 0.294 0.000 2.023 7 c HN 1.277 nan 8.230 nan 0.000 0.448 8 G N 4.114 112.955 108.800 0.069 0.000 2.675 8 G HA2 -0.352 3.608 3.960 0.001 0.000 0.312 8 G HA3 -0.352 3.608 3.960 0.001 0.000 0.312 8 G C 1.170 176.084 174.900 0.024 0.000 1.186 8 G CA 1.043 46.171 45.100 0.046 0.000 0.965 8 G HN 1.240 nan 8.290 nan 0.000 0.548 9 S N -0.596 115.105 115.700 0.002 0.000 2.540 9 S HA 0.416 4.887 4.470 0.001 0.000 0.222 9 S C 0.738 175.308 174.600 -0.052 0.000 1.008 9 S CA 1.152 59.344 58.200 -0.015 0.000 0.939 9 S CB 0.370 63.563 63.200 -0.011 0.000 0.865 9 S HN 1.094 nan 8.310 nan 0.000 0.499 10 T N 2.491 116.988 114.554 -0.095 0.000 2.761 10 T HA 0.331 4.681 4.350 0.001 0.000 0.296 10 T C -0.164 174.359 174.700 -0.294 0.000 0.934 10 T CA -0.389 61.569 62.100 -0.237 0.000 1.091 10 T CB 0.674 69.316 68.868 -0.377 0.000 0.896 10 T HN 0.440 nan 8.240 nan 0.000 0.515 11 c N 6.421 124.872 118.600 -0.248 0.000 2.265 11 c HA 0.558 5.128 4.570 0.001 0.000 0.332 11 c C -0.915 173.037 174.090 -0.230 0.000 1.248 11 c CA -0.867 55.375 56.329 -0.145 0.000 1.727 11 c CB -1.862 40.625 42.510 -0.039 0.000 2.348 11 c HN 0.805 nan 8.230 nan 0.000 0.519 12 Y N 5.078 125.484 120.300 0.177 0.000 2.331 12 Y HA 0.505 5.056 4.550 0.002 0.000 0.338 12 Y C 0.207 176.259 175.900 0.253 0.000 0.992 12 Y CA -0.357 57.852 58.100 0.181 0.000 1.121 12 Y CB 0.579 39.170 38.460 0.220 0.000 1.184 12 Y HN 0.675 nan 8.280 nan 0.000 0.469 13 W N 0.990 122.360 121.300 0.116 0.000 2.253 13 W HA 0.257 4.917 4.660 0.001 0.000 0.348 13 W C 1.451 178.011 176.519 0.068 0.000 1.229 13 W CA -1.229 56.133 57.345 0.029 0.000 1.335 13 W CB 0.730 30.149 29.460 -0.069 0.000 1.165 13 W HN 0.517 nan 8.180 nan 0.000 0.631 14 S N 0.671 116.507 115.700 0.227 0.000 2.383 14 S HA -0.228 4.243 4.470 0.001 0.000 0.229 14 S C 2.000 176.684 174.600 0.139 0.000 1.030 14 S CA 2.082 60.366 58.200 0.139 0.000 1.002 14 S CB -0.502 62.726 63.200 0.047 0.000 0.829 14 S HN 0.552 nan 8.310 nan 0.000 0.467 15 S N 1.830 117.628 115.700 0.164 0.000 2.423 15 S HA -0.132 4.339 4.470 0.001 0.000 0.231 15 S C 1.276 175.963 174.600 0.144 0.000 1.014 15 S CA 1.082 59.364 58.200 0.138 0.000 0.965 15 S CB -0.408 62.883 63.200 0.152 0.000 0.785 15 S HN 0.377 nan 8.310 nan 0.000 0.495 16 D N 1.754 122.269 120.400 0.191 0.000 2.097 16 D HA -0.022 4.619 4.640 0.001 0.000 0.197 16 D C 2.207 178.567 176.300 0.101 0.000 0.984 16 D CA 1.123 55.230 54.000 0.179 0.000 0.826 16 D CB -0.542 40.436 40.800 0.296 0.000 0.973 16 D HN 0.357 nan 8.370 nan 0.000 0.460 17 V N 1.242 121.216 119.914 0.100 0.000 2.295 17 V HA -0.207 3.914 4.120 0.001 0.000 0.246 17 V C 2.444 178.540 176.094 0.003 0.000 1.049 17 V CA 1.768 64.083 62.300 0.026 0.000 1.024 17 V CB -0.632 31.256 31.823 0.110 0.000 0.648 17 V HN 0.126 nan 8.190 nan 0.000 0.447 18 S N 0.254 115.969 115.700 0.025 0.000 2.447 18 S HA -0.064 4.406 4.470 0.001 0.000 0.233 18 S C 2.076 176.660 174.600 -0.027 0.000 1.006 18 S CA 1.180 59.372 58.200 -0.013 0.000 0.957 18 S CB -0.326 62.873 63.200 -0.001 0.000 0.773 18 S HN 0.646 nan 8.310 nan 0.000 0.507 19 A N 1.488 124.312 122.820 0.006 0.000 1.903 19 A HA 0.403 4.724 4.320 0.001 0.000 0.213 19 A C 2.331 179.913 177.584 -0.003 0.000 1.185 19 A CA 1.145 53.189 52.037 0.011 0.000 0.628 19 A CB -0.941 18.088 19.000 0.049 0.000 0.830 19 A HN 0.483 nan 8.150 nan 0.000 0.446 20 A N 0.214 123.040 122.820 0.010 0.000 1.930 20 A HA -0.135 4.186 4.320 0.001 0.000 0.217 20 A C 2.113 179.657 177.584 -0.068 0.000 1.175 20 A CA 1.956 54.021 52.037 0.046 0.000 0.627 20 A CB -0.413 18.606 19.000 0.032 0.000 0.815 20 A HN 0.559 nan 8.150 nan 0.000 0.443 21 K N -0.195 120.117 120.400 -0.147 0.000 2.057 21 K HA -0.009 4.312 4.320 0.001 0.000 0.206 21 K C 2.095 178.445 176.600 -0.416 0.000 1.050 21 K CA 1.211 57.296 56.287 -0.337 0.000 0.935 21 K CB -0.360 31.997 32.500 -0.239 0.000 0.715 21 K HN 0.300 nan 8.250 nan 0.000 0.439 22 A N 1.359 124.041 122.820 -0.231 0.000 1.933 22 A HA -0.191 4.130 4.320 0.001 0.000 0.218 22 A C 2.030 179.504 177.584 -0.185 0.000 1.175 22 A CA 1.910 53.846 52.037 -0.169 0.000 0.628 22 A CB -0.462 18.485 19.000 -0.089 0.000 0.814 22 A HN 0.327 nan 8.150 nan 0.000 0.444 23 K N -0.143 120.123 120.400 -0.223 0.000 2.025 23 K HA -0.011 4.310 4.320 0.001 0.000 0.207 23 K C 1.954 178.211 176.600 -0.572 0.000 1.049 23 K CA 1.757 57.881 56.287 -0.271 0.000 0.933 23 K CB -0.995 31.436 32.500 -0.116 0.000 0.714 23 K HN 0.279 nan 8.250 nan 0.000 0.438 24 G N -0.801 107.418 108.800 -0.970 0.000 2.422 24 G HA2 -0.287 3.674 3.960 0.001 0.000 0.218 24 G HA3 -0.287 3.674 3.960 0.001 0.000 0.218 24 G C 1.567 176.183 174.900 -0.473 0.000 1.146 24 G CA 0.995 45.452 45.100 -1.073 0.000 0.769 24 G HN 0.432 nan 8.290 nan 0.000 0.547 25 Y N 2.525 122.393 120.300 -0.719 0.000 2.242 25 Y HA -0.149 4.402 4.550 0.001 0.000 0.291 25 Y C 3.140 178.987 175.900 -0.089 0.000 1.137 25 Y CA 1.634 59.510 58.100 -0.373 0.000 1.181 25 Y CB -0.099 38.073 38.460 -0.480 0.000 0.989 25 Y HN 0.319 nan 8.280 nan 0.000 0.527 26 S N -0.131 115.487 115.700 -0.136 0.000 2.382 26 S HA -0.225 4.246 4.470 0.001 0.000 0.228 26 S C 2.008 176.510 174.600 -0.162 0.000 1.027 26 S CA 1.552 59.678 58.200 -0.123 0.000 0.991 26 S CB -1.033 62.129 63.200 -0.062 0.000 0.823 26 S HN 0.519 nan 8.310 nan 0.000 0.469 27 L N -0.168 120.971 121.223 -0.141 0.000 2.005 27 L HA -0.050 4.290 4.340 0.001 0.000 0.207 27 L C 2.662 179.469 176.870 -0.105 0.000 1.072 27 L CA 1.991 56.784 54.840 -0.079 0.000 0.744 27 L CB -0.760 41.289 42.059 -0.017 0.000 0.895 27 L HN 0.379 nan 8.230 nan 0.000 0.433 28 Y N 0.931 121.102 120.300 -0.215 0.000 2.081 28 Y HA -0.350 4.201 4.550 0.001 0.000 0.280 28 Y C 2.610 178.301 175.900 -0.348 0.000 1.163 28 Y CA 2.156 60.092 58.100 -0.273 0.000 1.135 28 Y CB -0.300 38.003 38.460 -0.262 0.000 0.970 28 Y HN 0.181 nan 8.280 nan 0.000 0.498 29 E N -0.142 119.720 120.200 -0.563 0.000 2.204 29 E HA -0.172 4.179 4.350 0.001 0.000 0.195 29 E C 1.876 178.257 176.600 -0.364 0.000 0.990 29 E CA 1.388 57.456 56.400 -0.554 0.000 0.821 29 E CB -0.217 29.189 29.700 -0.489 0.000 0.750 29 E HN 0.635 nan 8.360 nan 0.000 0.477 30 S N -1.370 114.168 115.700 -0.271 0.000 2.575 30 S HA 0.199 4.670 4.470 0.001 0.000 0.215 30 S C 1.399 175.898 174.600 -0.168 0.000 0.966 30 S CA 0.463 58.559 58.200 -0.173 0.000 0.911 30 S CB 0.500 63.633 63.200 -0.111 0.000 0.780 30 S HN 0.360 nan 8.310 nan 0.000 0.514 31 G N 1.065 109.723 108.800 -0.236 0.000 2.168 31 G HA2 -0.213 3.748 3.960 0.001 0.000 0.257 31 G HA3 -0.213 3.748 3.960 0.001 0.000 0.257 31 G C -0.453 174.391 174.900 -0.094 0.000 0.997 31 G CA 0.386 45.373 45.100 -0.187 0.000 0.708 31 G HN 0.575 nan 8.290 nan 0.000 0.520 32 D N -0.053 120.306 120.400 -0.069 0.000 2.326 32 D HA 0.748 5.388 4.640 0.001 0.000 0.251 32 D C 0.707 177.043 176.300 0.060 0.000 1.023 32 D CA 0.696 54.696 54.000 -0.002 0.000 0.966 32 D CB 1.614 42.414 40.800 -0.000 0.000 1.156 32 D HN 0.490 nan 8.370 nan 0.000 0.494 33 T N -2.574 112.038 114.554 0.097 0.000 2.900 33 T HA 0.756 5.106 4.350 0.001 0.000 0.303 33 T C -0.646 174.164 174.700 0.184 0.000 1.142 33 T CA -0.831 61.374 62.100 0.176 0.000 1.007 33 T CB 0.787 69.756 68.868 0.168 0.000 1.156 33 T HN 0.259 nan 8.240 nan 0.000 0.490 34 I N 1.951 122.688 120.570 0.280 0.000 2.439 34 I HA 0.333 4.504 4.170 0.001 0.000 0.283 34 I C -0.623 175.711 176.117 0.361 0.000 1.023 34 I CA -0.714 60.746 61.300 0.267 0.000 1.100 34 I CB 1.539 39.683 38.000 0.240 0.000 1.238 34 I HN 0.726 nan 8.210 nan 0.000 0.445 35 D N 4.022 124.568 120.400 0.244 0.000 2.751 35 D HA -0.252 4.389 4.640 0.001 0.000 0.233 35 D C 0.226 176.667 176.300 0.235 0.000 1.149 35 D CA 1.512 55.668 54.000 0.260 0.000 0.682 35 D CB -0.801 40.199 40.800 0.333 0.000 1.068 35 D HN 0.925 nan 8.370 nan 0.000 0.429 36 D N -2.626 117.861 120.400 0.144 0.000 3.091 36 D HA -0.231 4.410 4.640 0.001 0.000 0.216 36 D C -0.928 175.304 176.300 -0.114 0.000 1.129 36 D CA 0.882 54.871 54.000 -0.018 0.000 0.913 36 D CB -1.035 39.682 40.800 -0.139 0.000 1.101 36 D HN 0.493 nan 8.370 nan 0.000 0.426 37 Y N -0.901 119.596 120.300 0.328 0.000 2.499 37 Y HA 0.536 5.087 4.550 0.001 0.000 0.347 37 Y C -2.018 174.176 175.900 0.491 0.000 0.987 37 Y CA -1.968 56.351 58.100 0.364 0.000 1.044 37 Y CB 1.798 40.330 38.460 0.120 0.000 1.245 37 Y HN -0.239 nan 8.280 nan 0.000 0.461 38 P HA 0.227 nan 4.420 nan 0.000 0.276 38 P C -1.280 176.269 177.300 0.415 0.000 1.261 38 P CA 0.006 63.468 63.100 0.603 0.000 0.800 38 P CB 1.368 33.426 31.700 0.597 0.000 1.066 39 H N -3.809 115.477 119.070 0.359 0.000 3.037 39 H HA 0.418 4.975 4.556 0.001 0.000 0.355 39 H C -0.751 174.789 175.328 0.352 0.000 1.263 39 H CA -0.973 55.248 56.048 0.288 0.000 1.129 39 H CB 0.431 30.252 29.762 0.098 0.000 1.861 39 H HN 0.237 nan 8.280 nan 0.000 0.546 40 E N 0.892 121.366 120.200 0.457 0.000 2.452 40 E HA -0.027 4.324 4.350 0.001 0.000 0.261 40 E C -1.193 175.546 176.600 0.231 0.000 0.987 40 E CA 0.281 56.762 56.400 0.134 0.000 0.926 40 E CB 0.650 30.401 29.700 0.084 0.000 0.934 40 E HN 0.533 nan 8.360 nan 0.000 0.452 41 Y N 2.020 122.293 120.300 -0.045 0.000 2.328 41 Y HA 0.128 4.678 4.550 0.001 0.000 0.337 41 Y C 0.486 176.505 175.900 0.199 0.000 0.966 41 Y CA -0.516 57.638 58.100 0.090 0.000 1.136 41 Y CB 0.854 39.293 38.460 -0.035 0.000 1.170 41 Y HN 0.593 nan 8.280 nan 0.000 0.470 42 H N 2.998 121.780 119.070 -0.480 0.000 2.502 42 H HA 0.048 4.605 4.556 0.001 0.000 0.283 42 H C 0.579 175.731 175.328 -0.293 0.000 1.015 42 H CA 1.791 57.659 56.048 -0.300 0.000 1.298 42 H CB 0.154 29.831 29.762 -0.141 0.000 1.411 42 H HN 0.851 nan 8.280 nan 0.000 0.556 43 D N -1.996 118.003 120.400 -0.669 0.000 2.716 43 D HA -0.279 4.361 4.640 0.001 0.000 0.239 43 D C 0.690 176.905 176.300 -0.140 0.000 1.125 43 D CA 0.763 54.612 54.000 -0.253 0.000 0.681 43 D CB -1.891 39.027 40.800 0.196 0.000 1.070 43 D HN 0.596 nan 8.370 nan 0.000 0.432 44 Y N 0.562 120.776 120.300 -0.144 0.000 2.242 44 Y HA -0.056 4.495 4.550 0.001 0.000 0.291 44 Y C 1.780 177.612 175.900 -0.114 0.000 1.137 44 Y CA 2.018 60.109 58.100 -0.015 0.000 1.181 44 Y CB -0.221 38.289 38.460 0.084 0.000 0.989 44 Y HN 0.076 nan 8.280 nan 0.000 0.527 45 E N 0.647 120.447 120.200 -0.667 0.000 2.265 45 E HA 0.044 4.395 4.350 0.001 0.000 0.196 45 E C 1.751 177.869 176.600 -0.803 0.000 0.996 45 E CA 1.356 57.222 56.400 -0.890 0.000 0.832 45 E CB -0.649 28.383 29.700 -1.113 0.000 0.756 45 E HN 0.676 nan 8.360 nan 0.000 0.491 46 G N -0.384 108.064 108.800 -0.587 0.000 2.132 46 G HA2 -0.263 3.698 3.960 0.001 0.000 0.228 46 G HA3 -0.263 3.698 3.960 0.001 0.000 0.228 46 G C -0.209 174.445 174.900 -0.409 0.000 1.000 46 G CA -0.141 44.716 45.100 -0.405 0.000 0.693 46 G HN 0.135 nan 8.290 nan 0.000 0.515 47 F N 0.948 120.690 119.950 -0.347 0.000 2.459 47 F HA 0.384 4.912 4.527 0.001 0.000 0.346 47 F C 1.645 177.031 175.800 -0.690 0.000 1.128 47 F CA -0.587 57.053 58.000 -0.600 0.000 1.268 47 F CB 0.557 38.964 39.000 -0.988 0.000 1.161 47 F HN 0.222 nan 8.300 nan 0.000 0.583 48 D N 1.630 121.853 120.400 -0.294 0.000 2.228 48 D HA -0.249 4.392 4.640 0.001 0.000 0.203 48 D C 0.264 176.516 176.300 -0.079 0.000 0.988 48 D CA 0.592 54.499 54.000 -0.155 0.000 0.864 48 D CB -0.475 40.281 40.800 -0.073 0.000 0.928 48 D HN 0.215 nan 8.370 nan 0.000 0.469 49 F N 0.322 120.276 119.950 0.006 0.000 1.884 49 F HA -0.151 4.377 4.527 0.001 0.000 0.477 49 F C -1.124 174.707 175.800 0.052 0.000 0.804 49 F CA -0.325 57.656 58.000 -0.032 0.000 0.988 49 F CB -1.095 37.766 39.000 -0.233 0.000 0.770 49 F HN 0.180 nan 8.300 nan 0.000 0.509 50 P HA -0.093 nan 4.420 nan 0.000 0.226 50 P C 0.352 177.748 177.300 0.159 0.000 1.146 50 P CA 1.623 64.815 63.100 0.153 0.000 0.773 50 P CB -0.029 31.741 31.700 0.118 0.000 0.772 51 V N -3.781 116.266 119.914 0.221 0.000 3.126 51 V HA 0.726 4.847 4.120 0.001 0.000 0.314 51 V C -0.106 176.166 176.094 0.296 0.000 1.138 51 V CA -1.197 61.223 62.300 0.201 0.000 1.034 51 V CB 1.673 33.587 31.823 0.151 0.000 1.075 51 V HN 0.043 nan 8.190 nan 0.000 0.442 52 S N 1.333 117.132 115.700 0.165 0.000 2.586 52 S HA 0.758 5.229 4.470 0.001 0.000 0.274 52 S C 0.455 174.944 174.600 -0.185 0.000 1.281 52 S CA 0.092 58.329 58.200 0.062 0.000 1.035 52 S CB 0.865 64.074 63.200 0.014 0.000 0.962 52 S HN 1.872 nan 8.310 nan 0.000 0.512 53 G N 0.746 109.173 108.800 -0.622 0.000 2.553 53 G HA2 0.395 4.356 3.960 0.001 0.000 0.278 53 G HA3 0.395 4.356 3.960 0.001 0.000 0.278 53 G C 0.055 174.669 174.900 -0.476 0.000 1.349 53 G CA -0.510 43.921 45.100 -1.116 0.000 1.037 53 G HN 0.942 nan 8.290 nan 0.000 0.508 54 T N -0.615 113.703 114.554 -0.393 0.000 2.946 54 T HA 0.217 4.568 4.350 0.001 0.000 0.311 54 T C -0.684 173.570 174.700 -0.743 0.000 1.063 54 T CA 0.175 61.950 62.100 -0.541 0.000 1.139 54 T CB -0.291 68.393 68.868 -0.306 0.000 0.994 54 T HN 0.192 nan 8.240 nan 0.000 0.547 55 Y N 3.211 123.224 120.300 -0.478 0.000 2.352 55 Y HA 0.564 5.115 4.550 0.002 0.000 0.326 55 Y C -0.354 175.000 175.900 -0.911 0.000 1.166 55 Y CA -0.910 56.885 58.100 -0.509 0.000 1.182 55 Y CB 1.033 39.395 38.460 -0.163 0.000 1.216 55 Y HN 0.577 nan 8.280 nan 0.000 0.474 56 Y N -0.215 119.889 120.300 -0.327 0.000 2.492 56 Y HA 0.433 4.984 4.550 0.001 0.000 0.346 56 Y C -0.525 175.070 175.900 -0.508 0.000 0.997 56 Y CA -1.511 56.285 58.100 -0.507 0.000 1.025 56 Y CB 1.968 39.869 38.460 -0.931 0.000 1.263 56 Y HN 0.550 nan 8.280 nan 0.000 0.454 57 E N 1.293 121.442 120.200 -0.085 0.000 2.244 57 E HA 0.640 4.990 4.350 0.001 0.000 0.266 57 E C -2.003 174.736 176.600 0.231 0.000 0.914 57 E CA -1.067 55.297 56.400 -0.059 0.000 0.794 57 E CB 2.933 32.540 29.700 -0.155 0.000 1.210 57 E HN 0.560 nan 8.360 nan 0.000 0.414 58 Y N 1.069 121.405 120.300 0.060 0.000 2.513 58 Y HA 0.349 4.899 4.550 0.001 0.000 0.340 58 Y C -2.868 172.882 175.900 -0.248 0.000 1.055 58 Y CA -2.411 55.706 58.100 0.027 0.000 1.020 58 Y CB 2.495 41.070 38.460 0.191 0.000 1.301 58 Y HN 0.463 nan 8.280 nan 0.000 0.453 59 P HA 0.271 nan 4.420 nan 0.000 0.271 59 P C -0.949 176.096 177.300 -0.425 0.000 1.216 59 P CA 0.161 62.776 63.100 -0.808 0.000 0.776 59 P CB 0.868 31.794 31.700 -1.291 0.000 0.881 60 I N 3.035 123.423 120.570 -0.303 0.000 2.378 60 I HA 0.360 4.531 4.170 0.001 0.000 0.291 60 I C -0.709 175.310 176.117 -0.165 0.000 0.992 60 I CA -0.928 60.212 61.300 -0.266 0.000 1.154 60 I CB 0.782 38.476 38.000 -0.510 0.000 1.315 60 I HN 0.078 nan 8.210 nan 0.000 0.448 61 M N 5.379 124.966 119.600 -0.022 0.000 2.363 61 M HA 0.296 4.777 4.480 0.001 0.000 0.343 61 M C 1.165 177.530 176.300 0.108 0.000 1.165 61 M CA -0.306 55.024 55.300 0.050 0.000 1.046 61 M CB 0.794 33.418 32.600 0.039 0.000 1.648 61 M HN 0.600 nan 8.290 nan 0.000 0.452 62 S N 1.277 116.977 115.700 -0.001 0.000 2.400 62 S HA -0.162 4.309 4.470 0.001 0.000 0.232 62 S C 1.169 175.340 174.600 -0.714 0.000 1.025 62 S CA 1.997 60.049 58.200 -0.247 0.000 0.993 62 S CB -0.137 62.963 63.200 -0.168 0.000 0.808 62 S HN 0.822 nan 8.310 nan 0.000 0.478 63 D N -1.219 118.902 120.400 -0.466 0.000 2.340 63 D HA -0.076 4.565 4.640 0.001 0.000 0.220 63 D C 0.036 176.137 176.300 -0.330 0.000 1.039 63 D CA 0.235 53.984 54.000 -0.419 0.000 0.866 63 D CB -0.351 40.348 40.800 -0.168 0.000 0.913 63 D HN 0.445 nan 8.370 nan 0.000 0.523 64 Y N -1.411 118.914 120.300 0.042 0.000 4.936 64 Y HA -0.218 4.333 4.550 0.001 0.000 0.260 64 Y C -0.174 175.751 175.900 0.041 0.000 0.928 64 Y CA 0.087 58.211 58.100 0.039 0.000 1.869 64 Y CB -2.502 35.933 38.460 -0.042 0.000 1.344 64 Y HN 0.084 nan 8.280 nan 0.000 0.521 65 D N -0.338 120.128 120.400 0.109 0.000 2.283 65 D HA 0.507 5.148 4.640 0.001 0.000 0.248 65 D C 0.180 176.542 176.300 0.103 0.000 1.072 65 D CA -0.327 53.726 54.000 0.089 0.000 0.929 65 D CB 1.439 42.268 40.800 0.047 0.000 1.182 65 D HN -0.056 nan 8.370 nan 0.000 0.433 66 V N 2.224 122.202 119.914 0.106 0.000 2.811 66 V HA -0.027 4.094 4.120 0.001 0.000 0.302 66 V C -0.218 175.977 176.094 0.168 0.000 1.063 66 V CA -0.198 62.193 62.300 0.151 0.000 1.088 66 V CB 0.572 32.470 31.823 0.125 0.000 0.982 66 V HN 0.446 nan 8.190 nan 0.000 0.485 67 Y N 3.368 123.724 120.300 0.093 0.000 2.425 67 Y HA 0.260 4.810 4.550 0.001 0.000 0.331 67 Y C 0.937 176.902 175.900 0.109 0.000 1.157 67 Y CA 0.472 58.568 58.100 -0.008 0.000 1.372 67 Y CB 1.000 39.282 38.460 -0.297 0.000 1.253 67 Y HN 0.686 nan 8.280 nan 0.000 0.536 68 T N 3.993 118.219 114.554 -0.547 0.000 3.475 68 T HA 0.468 4.819 4.350 0.001 0.000 0.310 68 T C -0.296 174.116 174.700 -0.479 0.000 0.963 68 T CA 0.093 62.003 62.100 -0.315 0.000 0.985 68 T CB -0.294 68.507 68.868 -0.111 0.000 1.198 68 T HN 1.177 nan 8.240 nan 0.000 0.508 69 G N -0.182 107.951 108.800 -1.112 0.000 2.484 69 G HA2 0.482 4.443 3.960 0.001 0.000 0.685 69 G HA3 0.482 4.443 3.960 0.001 0.000 0.685 69 G C -0.033 174.605 174.900 -0.437 0.000 1.294 69 G CA -0.270 44.472 45.100 -0.598 0.000 0.879 69 G HN 1.227 nan 8.290 nan 0.000 0.646 70 G N -0.882 107.893 108.800 -0.042 0.000 2.472 70 G HA2 0.375 4.336 3.960 0.001 0.000 0.205 70 G HA3 0.375 4.336 3.960 0.001 0.000 0.205 70 G C 0.532 175.583 174.900 0.252 0.000 1.270 70 G CA 0.815 45.961 45.100 0.076 0.000 0.974 70 G HN 2.423 nan 8.290 nan 0.000 0.542 71 S N 1.537 117.344 115.700 0.179 0.000 2.533 71 S HA 0.492 4.963 4.470 0.001 0.000 0.282 71 S C -0.104 174.612 174.600 0.194 0.000 1.304 71 S CA 0.179 58.474 58.200 0.159 0.000 1.063 71 S CB 1.112 64.364 63.200 0.087 0.000 0.881 71 S HN 0.670 nan 8.310 nan 0.000 0.493 72 P HA 0.247 nan 4.420 nan 0.000 0.245 72 P C 0.971 178.186 177.300 -0.142 0.000 1.203 72 P CA 0.690 63.656 63.100 -0.223 0.000 0.792 72 P CB -0.482 30.950 31.700 -0.446 0.000 0.997 73 G N 0.758 109.547 108.800 -0.018 0.000 2.645 73 G HA2 -0.142 3.819 3.960 0.001 0.000 0.239 73 G HA3 -0.142 3.819 3.960 0.001 0.000 0.239 73 G C 0.722 175.653 174.900 0.052 0.000 1.331 73 G CA -0.029 45.077 45.100 0.010 0.000 0.890 73 G HN 0.378 nan 8.290 nan 0.000 0.572 74 A N -0.746 122.123 122.820 0.081 0.000 2.343 74 A HA 0.483 4.804 4.320 0.001 0.000 0.223 74 A C 0.518 178.182 177.584 0.134 0.000 1.214 74 A CA 1.312 53.453 52.037 0.173 0.000 0.900 74 A CB 0.193 19.290 19.000 0.161 0.000 0.942 74 A HN 0.644 nan 8.150 nan 0.000 0.507 75 D N 0.643 121.072 120.400 0.048 0.000 2.198 75 D HA 0.550 5.190 4.640 0.001 0.000 0.247 75 D C -0.382 175.827 176.300 -0.151 0.000 1.010 75 D CA -0.216 53.774 54.000 -0.017 0.000 0.880 75 D CB 1.159 41.989 40.800 0.049 0.000 1.209 75 D HN 0.015 nan 8.370 nan 0.000 0.451 76 R N 0.593 120.961 120.500 -0.219 0.000 2.621 76 R HA 0.472 4.813 4.340 0.001 0.000 0.284 76 R C -0.958 175.124 176.300 -0.365 0.000 0.998 76 R CA -0.944 54.974 56.100 -0.304 0.000 0.895 76 R CB 2.266 32.356 30.300 -0.350 0.000 1.195 76 R HN 0.306 nan 8.270 nan 0.000 0.450 77 V N 4.081 123.835 119.914 -0.266 0.000 2.617 77 V HA 0.483 4.604 4.120 0.001 0.000 0.298 77 V C -0.415 175.562 176.094 -0.194 0.000 1.048 77 V CA -0.718 61.428 62.300 -0.257 0.000 0.964 77 V CB 1.317 33.047 31.823 -0.156 0.000 1.004 77 V HN 0.486 nan 8.190 nan 0.000 0.466 78 I N 7.497 127.877 120.570 -0.317 0.000 2.378 78 I HA 0.557 4.727 4.170 0.001 0.000 0.291 78 I C -0.318 175.697 176.117 -0.171 0.000 0.992 78 I CA -0.289 60.761 61.300 -0.416 0.000 1.154 78 I CB 0.939 38.370 38.000 -0.948 0.000 1.315 78 I HN 0.717 nan 8.210 nan 0.000 0.448 79 F N 4.142 123.989 119.950 -0.171 0.000 2.685 79 F HA 0.724 5.252 4.527 0.001 0.000 0.315 79 F C -0.743 175.100 175.800 0.071 0.000 1.126 79 F CA -1.117 56.842 58.000 -0.069 0.000 0.950 79 F CB 1.116 40.089 39.000 -0.045 0.000 1.360 79 F HN 0.478 nan 8.300 nan 0.000 0.469 80 N N -0.677 118.140 118.700 0.194 0.000 2.592 80 N HA 0.479 5.220 4.740 0.001 0.000 0.292 80 N C 0.716 176.320 175.510 0.157 0.000 1.260 80 N CA -0.512 52.589 53.050 0.085 0.000 0.910 80 N CB 0.817 39.328 38.487 0.039 0.000 1.257 80 N HN 0.983 nan 8.380 nan 0.000 0.569 81 G N -1.423 107.430 108.800 0.088 0.000 2.586 81 G HA2 -0.163 3.798 3.960 0.001 0.000 0.215 81 G HA3 -0.163 3.798 3.960 0.001 0.000 0.215 81 G C 0.100 175.188 174.900 0.314 0.000 1.128 81 G CA 0.492 45.651 45.100 0.098 0.000 0.774 81 G HN 0.697 nan 8.290 nan 0.000 0.543 82 D N -0.003 120.496 120.400 0.165 0.000 2.363 82 D HA 0.083 4.724 4.640 0.001 0.000 0.214 82 D C 0.561 176.770 176.300 -0.152 0.000 1.093 82 D CA 0.121 54.158 54.000 0.062 0.000 0.837 82 D CB 0.407 41.232 40.800 0.043 0.000 0.948 82 D HN 0.161 nan 8.370 nan 0.000 0.507 83 D N 1.621 121.851 120.400 -0.284 0.000 2.981 83 D HA -0.159 4.482 4.640 0.001 0.000 0.223 83 D C -0.599 175.563 176.300 -0.229 0.000 1.151 83 D CA 0.636 54.284 54.000 -0.588 0.000 0.827 83 D CB -1.080 39.013 40.800 -1.178 0.000 1.101 83 D HN 0.376 nan 8.370 nan 0.000 0.426 84 E N -0.030 120.137 120.200 -0.055 0.000 2.266 84 E HA 0.424 4.775 4.350 0.001 0.000 0.277 84 E C 0.199 176.821 176.600 0.036 0.000 1.018 84 E CA -1.114 55.279 56.400 -0.012 0.000 0.840 84 E CB 1.571 31.282 29.700 0.018 0.000 1.082 84 E HN 0.184 nan 8.360 nan 0.000 0.395 85 L N 2.102 123.333 121.223 0.013 0.000 2.319 85 L HA 0.292 4.633 4.340 0.001 0.000 0.280 85 L C 0.361 177.225 176.870 -0.009 0.000 1.099 85 L CA 0.491 55.335 54.840 0.007 0.000 0.828 85 L CB 0.964 43.032 42.059 0.016 0.000 1.150 85 L HN 0.734 nan 8.230 nan 0.000 0.442 86 A N 3.477 126.224 122.820 -0.121 0.000 1.963 86 A HA 0.748 5.068 4.320 0.001 0.000 0.207 86 A C 0.868 178.313 177.584 -0.231 0.000 1.243 86 A CA 0.702 52.575 52.037 -0.274 0.000 0.728 86 A CB -0.337 18.162 19.000 -0.834 0.000 0.895 86 A HN 1.119 nan 8.150 nan 0.000 0.467 87 G N -2.345 106.253 108.800 -0.336 0.000 2.337 87 G HA2 0.429 4.389 3.960 0.001 0.000 0.298 87 G HA3 0.429 4.389 3.960 0.001 0.000 0.298 87 G C -1.770 172.763 174.900 -0.612 0.000 1.335 87 G CA -0.029 44.876 45.100 -0.326 0.000 0.875 87 G HN 0.684 nan 8.290 nan 0.000 0.579 88 V N 1.050 120.434 119.914 -0.883 0.000 2.540 88 V HA 0.761 4.882 4.120 0.001 0.000 0.302 88 V C 0.349 176.121 176.094 -0.537 0.000 1.035 88 V CA -0.527 61.309 62.300 -0.774 0.000 0.873 88 V CB 1.178 32.461 31.823 -0.900 0.000 0.992 88 V HN 1.065 nan 8.190 nan 0.000 0.428 89 I N 1.144 121.431 120.570 -0.472 0.000 2.934 89 I HA 0.933 5.104 4.170 0.001 0.000 0.306 89 I C -0.660 175.347 176.117 -0.182 0.000 1.110 89 I CA -0.432 60.631 61.300 -0.396 0.000 1.019 89 I CB 2.716 40.339 38.000 -0.629 0.000 1.227 89 I HN 0.571 nan 8.210 nan 0.000 0.434 90 T N 0.523 115.099 114.554 0.036 0.000 2.916 90 T HA 0.417 4.768 4.350 0.001 0.000 0.305 90 T C 0.145 175.026 174.700 0.301 0.000 1.119 90 T CA -0.343 61.865 62.100 0.180 0.000 1.008 90 T CB 1.242 70.183 68.868 0.121 0.000 1.129 90 T HN 0.733 nan 8.240 nan 0.000 0.480 91 H N 1.732 120.949 119.070 0.245 0.000 2.512 91 H HA 0.159 4.716 4.556 0.001 0.000 0.279 91 H C 0.809 176.172 175.328 0.059 0.000 0.999 91 H CA 0.632 56.711 56.048 0.051 0.000 1.283 91 H CB 0.079 29.802 29.762 -0.065 0.000 1.421 91 H HN 0.492 nan 8.280 nan 0.000 0.554 92 T N 0.530 115.197 114.554 0.187 0.000 2.831 92 T HA 0.219 4.569 4.350 0.001 0.000 0.291 92 T C 1.186 175.950 174.700 0.107 0.000 0.981 92 T CA 0.963 63.135 62.100 0.120 0.000 1.174 92 T CB 0.234 69.160 68.868 0.097 0.000 0.929 92 T HN 0.638 nan 8.240 nan 0.000 0.532 93 G N 2.252 111.102 108.800 0.084 0.000 2.143 93 G HA2 -0.047 3.914 3.960 0.001 0.000 0.249 93 G HA3 -0.047 3.914 3.960 0.001 0.000 0.249 93 G C 0.127 175.078 174.900 0.086 0.000 0.981 93 G CA -0.140 45.005 45.100 0.074 0.000 0.665 93 G HN 1.195 nan 8.290 nan 0.000 0.528 94 A N 0.048 122.929 122.820 0.102 0.000 2.304 94 A HA 0.864 5.185 4.320 0.001 0.000 0.314 94 A C 1.420 179.048 177.584 0.073 0.000 1.187 94 A CA 1.038 53.142 52.037 0.111 0.000 0.810 94 A CB 0.978 20.078 19.000 0.168 0.000 1.183 94 A HN 0.991 nan 8.150 nan 0.000 0.487 95 S N 1.995 117.732 115.700 0.061 0.000 2.411 95 S HA -0.303 4.168 4.470 0.001 0.000 0.293 95 S C 1.578 176.188 174.600 0.017 0.000 1.146 95 S CA 2.573 60.797 58.200 0.040 0.000 1.337 95 S CB -0.501 62.727 63.200 0.048 0.000 1.258 95 S HN 1.255 nan 8.310 nan 0.000 0.453 96 G N -0.719 108.088 108.800 0.012 0.000 2.477 96 G HA2 0.312 4.273 3.960 0.001 0.000 0.197 96 G HA3 0.312 4.273 3.960 0.001 0.000 0.197 96 G C -0.078 174.776 174.900 -0.076 0.000 1.860 96 G CA 0.407 45.492 45.100 -0.026 0.000 0.714 96 G HN 0.373 nan 8.290 nan 0.000 0.782 97 D N 0.399 120.765 120.400 -0.056 0.000 2.462 97 D HA 0.288 4.929 4.640 0.001 0.000 0.221 97 D C -0.235 176.066 176.300 0.002 0.000 1.173 97 D CA -0.319 53.608 54.000 -0.121 0.000 0.831 97 D CB 0.418 41.142 40.800 -0.126 0.000 1.001 97 D HN 0.107 nan 8.370 nan 0.000 0.499 98 D N -0.917 119.534 120.400 0.085 0.000 2.414 98 D HA 0.318 4.959 4.640 0.001 0.000 0.251 98 D C -0.523 175.845 176.300 0.112 0.000 1.252 98 D CA 0.276 54.384 54.000 0.180 0.000 0.999 98 D CB 0.662 41.574 40.800 0.187 0.000 1.093 98 D HN -0.087 nan 8.370 nan 0.000 0.515 99 F N -0.557 119.574 119.950 0.301 0.000 2.599 99 F HA 0.478 5.006 4.527 0.001 0.000 0.311 99 F C -0.336 175.668 175.800 0.339 0.000 1.076 99 F CA -0.974 57.184 58.000 0.263 0.000 0.937 99 F CB 1.533 40.698 39.000 0.275 0.000 1.282 99 F HN 0.040 nan 8.300 nan 0.000 0.460 100 V N -0.388 119.811 119.914 0.475 0.000 3.001 100 V HA 0.975 5.096 4.120 0.001 0.000 0.314 100 V C -0.364 175.777 176.094 0.078 0.000 1.099 100 V CA -1.280 61.214 62.300 0.324 0.000 0.989 100 V CB 1.230 33.178 31.823 0.207 0.000 1.040 100 V HN 1.022 nan 8.190 nan 0.000 0.434 101 A N 1.304 124.065 122.820 -0.098 0.000 2.351 101 A HA 0.600 4.921 4.320 0.001 0.000 0.257 101 A C 0.227 177.754 177.584 -0.095 0.000 1.087 101 A CA -0.193 51.641 52.037 -0.339 0.000 0.798 101 A CB 0.292 19.080 19.000 -0.354 0.000 1.033 101 A HN 1.143 nan 8.150 nan 0.000 0.488 102 c N 1.833 120.387 118.600 -0.076 0.000 2.452 102 c HA 0.513 5.084 4.570 0.001 0.000 0.379 102 c C 1.141 175.318 174.090 0.146 0.000 1.275 102 c CA -0.465 55.905 56.329 0.068 0.000 2.056 102 c CB 0.149 42.720 42.510 0.103 0.000 2.506 102 c HN 0.922 nan 8.230 nan 0.000 0.560 103 S N 2.736 118.510 115.700 0.125 0.000 2.568 103 S HA 0.474 4.945 4.470 0.001 0.000 0.282 103 S C 0.329 174.987 174.600 0.097 0.000 1.338 103 S CA -0.019 58.236 58.200 0.093 0.000 1.045 103 S CB 0.893 64.128 63.200 0.058 0.000 0.873 103 S HN 1.073 nan 8.310 nan 0.000 0.516 104 S N 1.178 116.889 115.700 0.018 0.000 4.247 104 S HA 0.509 4.980 4.470 0.001 0.000 0.246 104 S C 0.139 174.698 174.600 -0.069 0.000 1.061 104 S CA -0.038 58.097 58.200 -0.109 0.000 1.277 104 S CB -0.273 62.748 63.200 -0.298 0.000 1.801 104 S HN 1.116 nan 8.310 nan 0.000 0.614 105 S N 0.000 115.655 115.700 -0.075 0.000 2.498 105 S HA 0.000 4.471 4.470 0.001 0.000 0.327 105 S CA 0.000 58.172 58.200 -0.047 0.000 1.107 105 S CB 0.000 63.169 63.200 -0.052 0.000 0.593 105 S HN 0.000 nan 8.310 nan 0.000 0.517