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 2ge7_1_B DATA FIRST_RESID 8 DATA SEQUENCE RYCKRTIPPG YKVDQVFGPR TKGKEGNFGD DKMNEEGIKD GRVTAMLNLV DATA SEQUENCE PSSHACLFGS RVTPKLQPDG LHLKFEFTTV VPRDDPQFDN YVKICDQCVD DATA SEQUENCE GVGTRPKD 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.366 176.300 0.110 0.000 0.893 8 R CA 0.000 56.142 56.100 0.070 0.000 0.921 8 R CB 0.000 30.332 30.300 0.054 0.000 0.687 9 Y N 2.645 122.959 120.300 0.024 0.000 2.151 9 Y HA -0.355 4.196 4.550 0.000 0.000 0.284 9 Y C 2.259 178.236 175.900 0.128 0.000 1.166 9 Y CA 2.445 60.579 58.100 0.057 0.000 1.163 9 Y CB 0.072 38.570 38.460 0.063 0.000 0.974 9 Y HN 0.783 nan 8.280 nan 0.000 0.511 10 C N 0.004 119.355 119.300 0.085 0.000 2.422 10 C HA 0.006 4.466 4.460 -0.000 0.000 0.286 10 C C 1.886 176.847 174.990 -0.049 0.000 1.412 10 C CA 0.557 59.566 59.018 -0.014 0.000 1.786 10 C CB -0.808 26.959 27.740 0.044 0.000 1.835 10 C HN 0.335 nan 8.230 nan 0.000 0.533 11 K N 0.653 121.038 120.400 -0.025 0.000 2.358 11 K HA 0.238 4.558 4.320 -0.000 0.000 0.197 11 K C 0.661 177.245 176.600 -0.027 0.000 1.025 11 K CA -0.014 56.254 56.287 -0.033 0.000 1.104 11 K CB -0.220 32.263 32.500 -0.028 0.000 0.855 11 K HN 0.632 nan 8.250 nan 0.000 0.531 12 R N 1.308 121.789 120.500 -0.032 0.000 2.679 12 R HA 0.053 4.393 4.340 -0.000 0.000 0.268 12 R C 0.565 176.885 176.300 0.032 0.000 1.044 12 R CA 0.626 56.673 56.100 -0.088 0.000 1.105 12 R CB 0.320 30.411 30.300 -0.349 0.000 0.989 12 R HN 0.113 nan 8.270 nan 0.000 0.447 13 T N -1.105 113.415 114.554 -0.058 0.000 2.916 13 T HA 0.546 4.896 4.350 -0.000 0.000 0.292 13 T C 0.072 174.730 174.700 -0.070 0.000 1.064 13 T CA -0.924 61.178 62.100 0.003 0.000 1.011 13 T CB 1.134 69.986 68.868 -0.026 0.000 1.152 13 T HN 0.341 nan 8.240 nan 0.000 0.510 14 I N 3.000 123.576 120.570 0.010 0.000 2.297 14 I HA 0.341 4.511 4.170 -0.000 0.000 0.291 14 I C -2.101 173.987 176.117 -0.049 0.000 1.033 14 I CA -2.226 59.065 61.300 -0.015 0.000 1.253 14 I CB 1.195 39.256 38.000 0.102 0.000 1.396 14 I HN 0.490 nan 8.210 nan 0.000 0.476 15 P HA 0.301 nan 4.420 nan 0.000 0.276 15 P C -2.557 174.765 177.300 0.036 0.000 1.244 15 P CA -1.862 61.163 63.100 -0.125 0.000 0.801 15 P CB -0.287 31.220 31.700 -0.321 0.000 1.006 16 P HA -0.029 nan 4.420 nan 0.000 0.261 16 P C 1.054 178.471 177.300 0.195 0.000 1.165 16 P CA 1.949 65.109 63.100 0.100 0.000 0.759 16 P CB -0.321 31.416 31.700 0.062 0.000 0.772 17 G N 1.105 109.996 108.800 0.152 0.000 2.184 17 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.264 17 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.264 17 G C -0.295 174.656 174.900 0.084 0.000 0.975 17 G CA -0.314 44.852 45.100 0.110 0.000 0.642 17 G HN 0.433 nan 8.290 nan 0.000 0.536 18 Y N 1.142 121.444 120.300 0.004 0.000 2.361 18 Y HA 0.570 5.120 4.550 -0.000 0.000 0.332 18 Y C 1.122 177.031 175.900 0.015 0.000 1.101 18 Y CA -0.835 57.266 58.100 0.002 0.000 1.137 18 Y CB 1.071 39.524 38.460 -0.013 0.000 1.207 18 Y HN 0.075 nan 8.280 nan 0.000 0.463 19 K N 1.196 121.655 120.400 0.098 0.000 2.180 19 K HA 0.161 4.481 4.320 -0.000 0.000 0.251 19 K C 0.787 177.470 176.600 0.138 0.000 1.014 19 K CA -0.348 55.994 56.287 0.091 0.000 0.913 19 K CB 0.805 33.331 32.500 0.044 0.000 1.008 19 K HN 0.449 nan 8.250 nan 0.000 0.490 20 V N 1.688 121.685 119.914 0.138 0.000 2.343 20 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 20 V C 1.716 177.919 176.094 0.181 0.000 1.051 20 V CA 2.340 64.753 62.300 0.190 0.000 1.036 20 V CB -0.786 31.156 31.823 0.198 0.000 0.654 20 V HN 0.897 nan 8.190 nan 0.000 0.451 21 D N -0.613 119.868 120.400 0.135 0.000 2.312 21 D HA -0.187 4.453 4.640 -0.000 0.000 0.211 21 D C 1.892 178.248 176.300 0.094 0.000 0.964 21 D CA 0.775 54.847 54.000 0.121 0.000 0.877 21 D CB -0.454 40.399 40.800 0.088 0.000 0.924 21 D HN 0.482 nan 8.370 nan 0.000 0.515 22 Q N -0.170 119.684 119.800 0.089 0.000 2.224 22 Q HA -0.016 4.324 4.340 -0.000 0.000 0.203 22 Q C 1.643 177.671 176.000 0.047 0.000 0.970 22 Q CA 0.999 56.857 55.803 0.091 0.000 0.865 22 Q CB 0.436 29.271 28.738 0.162 0.000 0.922 22 Q HN 0.320 nan 8.270 nan 0.000 0.445 23 V N -1.828 118.062 119.914 -0.039 0.000 2.911 23 V HA 0.033 4.153 4.120 -0.000 0.000 0.237 23 V C 0.811 176.655 176.094 -0.415 0.000 1.156 23 V CA 0.805 62.900 62.300 -0.341 0.000 1.180 23 V CB 0.110 31.573 31.823 -0.601 0.000 0.932 23 V HN 0.173 nan 8.190 nan 0.000 0.483 24 F N 0.806 120.835 119.950 0.133 0.000 2.698 24 F HA 0.651 5.178 4.527 -0.000 0.000 0.304 24 F C 1.142 177.063 175.800 0.201 0.000 1.108 24 F CA 0.335 58.450 58.000 0.191 0.000 1.263 24 F CB 0.704 39.751 39.000 0.079 0.000 1.013 24 F HN 0.299 nan 8.300 nan 0.000 0.532 25 G N 1.731 110.688 108.800 0.262 0.000 2.781 25 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.683 25 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.683 25 G C -2.975 172.020 174.900 0.158 0.000 1.390 25 G CA -1.409 43.801 45.100 0.183 0.000 0.850 25 G HN -0.028 nan 8.290 nan 0.000 0.557 26 P HA 0.277 nan 4.420 nan 0.000 0.271 26 P C -0.162 177.192 177.300 0.089 0.000 1.218 26 P CA -0.226 62.924 63.100 0.085 0.000 0.780 26 P CB 0.594 32.330 31.700 0.059 0.000 0.901 27 R N 1.369 121.913 120.500 0.073 0.000 2.543 27 R HA 0.363 4.703 4.340 -0.000 0.000 0.277 27 R C 0.920 177.247 176.300 0.045 0.000 1.074 27 R CA 0.245 56.383 56.100 0.063 0.000 1.076 27 R CB -0.307 30.018 30.300 0.040 0.000 0.993 27 R HN 0.608 nan 8.270 nan 0.000 0.459 28 T N -1.212 113.368 114.554 0.044 0.000 2.773 28 T HA 0.627 4.977 4.350 -0.000 0.000 0.278 28 T C -0.528 174.186 174.700 0.024 0.000 1.011 28 T CA -1.068 61.054 62.100 0.036 0.000 1.014 28 T CB 1.960 70.857 68.868 0.048 0.000 1.293 28 T HN 0.319 nan 8.240 nan 0.000 0.554 29 K N -0.014 120.398 120.400 0.021 0.000 2.376 29 K HA 0.593 4.913 4.320 -0.000 0.000 0.257 29 K C 0.606 177.218 176.600 0.021 0.000 0.939 29 K CA -0.531 55.764 56.287 0.014 0.000 0.809 29 K CB 1.572 34.075 32.500 0.006 0.000 1.121 29 K HN 1.154 nan 8.250 nan 0.000 0.425 30 G N 2.403 111.218 108.800 0.024 0.000 2.160 30 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.251 30 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.251 30 G C -0.262 174.658 174.900 0.035 0.000 1.008 30 G CA 0.670 45.787 45.100 0.028 0.000 0.724 30 G HN 0.511 nan 8.290 nan 0.000 0.514 31 K N -0.730 119.696 120.400 0.043 0.000 2.430 31 K HA 0.513 4.833 4.320 -0.000 0.000 0.268 31 K C -0.016 176.623 176.600 0.065 0.000 1.043 31 K CA -1.083 55.234 56.287 0.050 0.000 0.899 31 K CB 1.373 33.901 32.500 0.047 0.000 1.472 31 K HN 0.185 nan 8.250 nan 0.000 0.451 32 E N 0.111 120.355 120.200 0.074 0.000 2.481 32 E HA 0.104 4.454 4.350 -0.000 0.000 0.263 32 E C 0.486 177.147 176.600 0.101 0.000 0.992 32 E CA 1.378 57.833 56.400 0.092 0.000 0.938 32 E CB 0.136 29.902 29.700 0.110 0.000 0.933 32 E HN 0.768 nan 8.360 nan 0.000 0.453 33 G N 2.698 111.563 108.800 0.108 0.000 2.137 33 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.237 33 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.237 33 G C 0.527 175.492 174.900 0.109 0.000 1.002 33 G CA 0.398 45.572 45.100 0.123 0.000 0.702 33 G HN 0.674 nan 8.290 nan 0.000 0.515 34 N N -0.305 118.458 118.700 0.104 0.000 2.412 34 N HA 0.130 4.870 4.740 -0.000 0.000 0.184 34 N C 0.538 176.087 175.510 0.065 0.000 1.101 34 N CA -0.338 52.756 53.050 0.073 0.000 0.881 34 N CB 0.042 38.565 38.487 0.060 0.000 0.969 34 N HN 0.379 nan 8.380 nan 0.000 0.459 35 F N 1.784 121.738 119.950 0.007 0.000 2.404 35 F HA 0.511 5.038 4.527 0.000 0.000 0.359 35 F C 0.670 176.476 175.800 0.010 0.000 1.134 35 F CA 0.440 58.440 58.000 0.000 0.000 1.160 35 F CB 0.143 39.131 39.000 -0.021 0.000 1.186 35 F HN 0.283 nan 8.300 nan 0.000 0.526 36 G N 4.539 113.128 108.800 -0.353 0.000 2.462 36 G HA2 0.205 4.165 3.960 -0.000 0.000 0.424 36 G HA3 0.205 4.165 3.960 -0.000 0.000 0.424 36 G C -1.814 173.002 174.900 -0.139 0.000 1.573 36 G CA -0.842 44.159 45.100 -0.165 0.000 0.913 36 G HN 0.741 nan 8.290 nan 0.000 0.672 37 D N 0.584 120.910 120.400 -0.124 0.000 2.506 37 D HA 0.509 5.149 4.640 -0.000 0.000 0.272 37 D C 0.772 177.055 176.300 -0.028 0.000 1.214 37 D CA -0.450 53.504 54.000 -0.076 0.000 1.067 37 D CB 0.710 41.462 40.800 -0.079 0.000 1.117 37 D HN 0.135 nan 8.370 nan 0.000 0.578 38 D N -1.024 119.365 120.400 -0.018 0.000 2.178 38 D HA -0.157 4.483 4.640 -0.000 0.000 0.201 38 D C 1.592 177.896 176.300 0.006 0.000 0.980 38 D CA 1.146 55.145 54.000 -0.002 0.000 0.842 38 D CB -0.072 40.726 40.800 -0.004 0.000 0.948 38 D HN 0.518 nan 8.370 nan 0.000 0.472 39 K N 0.105 120.506 120.400 0.002 0.000 2.031 39 K HA -0.061 4.259 4.320 -0.000 0.000 0.205 39 K C 2.134 178.748 176.600 0.024 0.000 1.049 39 K CA 0.610 56.903 56.287 0.011 0.000 0.939 39 K CB -0.114 32.390 32.500 0.006 0.000 0.717 39 K HN 0.036 nan 8.250 nan 0.000 0.438 40 M N 1.356 120.972 119.600 0.026 0.000 2.108 40 M HA -0.234 4.246 4.480 -0.000 0.000 0.261 40 M C 2.064 178.405 176.300 0.068 0.000 1.066 40 M CA 1.722 57.056 55.300 0.056 0.000 1.107 40 M CB -0.373 32.267 32.600 0.067 0.000 1.356 40 M HN 0.298 nan 8.290 nan 0.000 0.406 41 N N 0.029 118.763 118.700 0.057 0.000 2.036 41 N HA -0.250 4.490 4.740 -0.000 0.000 0.195 41 N C 1.426 176.972 175.510 0.060 0.000 1.037 41 N CA 2.164 55.254 53.050 0.067 0.000 0.855 41 N CB -0.129 38.389 38.487 0.051 0.000 1.033 41 N HN 0.531 nan 8.380 nan 0.000 0.423 42 E N 0.042 120.266 120.200 0.040 0.000 2.106 42 E HA -0.106 4.244 4.350 -0.000 0.000 0.192 42 E C 1.673 178.293 176.600 0.035 0.000 0.984 42 E CA 0.926 57.343 56.400 0.029 0.000 0.806 42 E CB 0.082 29.792 29.700 0.017 0.000 0.750 42 E HN 0.497 nan 8.360 nan 0.000 0.458 43 E N -0.085 120.140 120.200 0.042 0.000 2.318 43 E HA 0.055 4.405 4.350 -0.000 0.000 0.193 43 E C 1.246 177.883 176.600 0.062 0.000 0.998 43 E CA 0.221 56.647 56.400 0.044 0.000 0.859 43 E CB 0.282 30.006 29.700 0.039 0.000 0.812 43 E HN 0.248 nan 8.360 nan 0.000 0.492 44 G N 2.564 111.411 108.800 0.078 0.000 2.634 44 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.309 44 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.309 44 G C 0.978 175.928 174.900 0.083 0.000 1.265 44 G CA 0.588 45.746 45.100 0.097 0.000 0.998 44 G HN 0.429 nan 8.290 nan 0.000 0.551 45 I N -0.059 120.558 120.570 0.078 0.000 3.083 45 I HA 0.150 4.320 4.170 -0.000 0.000 0.273 45 I C 2.229 178.375 176.117 0.048 0.000 1.297 45 I CA 2.307 63.642 61.300 0.059 0.000 1.452 45 I CB -0.267 37.762 38.000 0.048 0.000 1.078 45 I HN 0.539 nan 8.210 nan 0.000 0.484 46 K N 1.633 122.063 120.400 0.049 0.000 2.148 46 K HA -0.177 4.143 4.320 -0.000 0.000 0.204 46 K C 0.778 177.401 176.600 0.037 0.000 1.050 46 K CA 0.908 57.218 56.287 0.038 0.000 0.942 46 K CB -0.148 32.374 32.500 0.036 0.000 0.724 46 K HN 0.350 nan 8.250 nan 0.000 0.446 47 D N 0.691 121.118 120.400 0.045 0.000 2.363 47 D HA -0.002 4.638 4.640 -0.000 0.000 0.263 47 D C 0.880 177.208 176.300 0.048 0.000 1.258 47 D CA 0.195 54.223 54.000 0.047 0.000 0.907 47 D CB 1.150 41.985 40.800 0.058 0.000 1.107 47 D HN 0.357 nan 8.370 nan 0.000 0.495 48 G N 4.367 113.189 108.800 0.038 0.000 2.501 48 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.220 48 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.220 48 G C 1.544 176.472 174.900 0.047 0.000 1.114 48 G CA 0.317 45.438 45.100 0.035 0.000 0.757 48 G HN 0.529 nan 8.290 nan 0.000 0.559 49 R N -0.395 120.142 120.500 0.061 0.000 2.148 49 R HA 0.027 4.367 4.340 -0.000 0.000 0.227 49 R C 2.482 178.853 176.300 0.118 0.000 1.103 49 R CA 0.757 56.912 56.100 0.092 0.000 0.983 49 R CB -0.301 30.061 30.300 0.103 0.000 0.874 49 R HN 0.320 nan 8.270 nan 0.000 0.451 50 V N 0.566 120.539 119.914 0.099 0.000 2.427 50 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 50 V C 2.048 178.170 176.094 0.046 0.000 1.051 50 V CA 2.089 64.438 62.300 0.081 0.000 1.048 50 V CB -0.426 31.441 31.823 0.073 0.000 0.666 50 V HN 0.380 nan 8.190 nan 0.000 0.456 51 T N 0.448 115.031 114.554 0.047 0.000 2.746 51 T HA -0.153 4.197 4.350 -0.000 0.000 0.267 51 T C 2.074 176.808 174.700 0.056 0.000 1.039 51 T CA 1.601 63.723 62.100 0.036 0.000 1.142 51 T CB -0.409 68.478 68.868 0.031 0.000 0.866 51 T HN 0.564 nan 8.240 nan 0.000 0.444 52 A N 2.041 124.915 122.820 0.089 0.000 1.858 52 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 52 A C 2.322 180.045 177.584 0.233 0.000 1.190 52 A CA 1.451 53.592 52.037 0.172 0.000 0.617 52 A CB -0.620 18.468 19.000 0.147 0.000 0.827 52 A HN 0.289 nan 8.150 nan 0.000 0.443 53 M N -0.310 119.371 119.600 0.136 0.000 2.213 53 M HA -0.054 4.426 4.480 -0.000 0.000 0.263 53 M C 2.043 178.265 176.300 -0.129 0.000 1.062 53 M CA 1.104 56.396 55.300 -0.014 0.000 1.105 53 M CB -1.396 31.137 32.600 -0.112 0.000 1.385 53 M HN 0.387 nan 8.290 nan 0.000 0.417 54 L N 0.212 121.384 121.223 -0.086 0.000 2.261 54 L HA -0.226 4.114 4.340 -0.000 0.000 0.216 54 L C 1.845 178.650 176.870 -0.108 0.000 1.114 54 L CA 0.607 55.377 54.840 -0.116 0.000 0.777 54 L CB -0.849 41.162 42.059 -0.081 0.000 0.910 54 L HN 0.339 nan 8.230 nan 0.000 0.440 55 N N 0.096 118.759 118.700 -0.062 0.000 2.453 55 N HA -0.075 4.665 4.740 -0.000 0.000 0.183 55 N C 1.505 176.936 175.510 -0.132 0.000 1.041 55 N CA 1.034 54.052 53.050 -0.054 0.000 0.900 55 N CB 0.062 38.579 38.487 0.051 0.000 0.961 55 N HN 0.411 nan 8.380 nan 0.000 0.443 56 L N -0.025 121.068 121.223 -0.217 0.000 2.693 56 L HA 0.230 4.570 4.340 -0.000 0.000 0.235 56 L C 0.088 176.849 176.870 -0.182 0.000 1.127 56 L CA -0.079 54.618 54.840 -0.239 0.000 0.914 56 L CB 0.608 42.442 42.059 -0.374 0.000 1.193 56 L HN -0.201 nan 8.230 nan 0.000 0.502 57 V N 2.335 122.125 119.914 -0.207 0.000 2.546 57 V HA 0.233 4.353 4.120 -0.000 0.000 0.284 57 V C -1.640 174.272 176.094 -0.303 0.000 1.050 57 V CA -1.353 60.801 62.300 -0.242 0.000 0.981 57 V CB 1.188 32.864 31.823 -0.244 0.000 0.990 57 V HN 0.083 nan 8.190 nan 0.000 0.474 58 P HA 0.139 nan 4.420 nan 0.000 0.271 58 P C -0.068 176.978 177.300 -0.423 0.000 1.218 58 P CA -0.143 62.553 63.100 -0.673 0.000 0.780 58 P CB 0.635 31.490 31.700 -1.408 0.000 0.901 59 S N 1.077 116.584 115.700 -0.322 0.000 2.580 59 S HA -0.014 4.456 4.470 -0.000 0.000 0.261 59 S C 1.670 176.124 174.600 -0.244 0.000 1.366 59 S CA 0.162 58.216 58.200 -0.242 0.000 0.996 59 S CB -0.260 62.821 63.200 -0.198 0.000 0.902 59 S HN 0.626 nan 8.310 nan 0.000 0.566 60 S N 0.224 115.804 115.700 -0.200 0.000 2.368 60 S HA -0.235 4.235 4.470 -0.000 0.000 0.225 60 S C 1.595 176.185 174.600 -0.016 0.000 1.030 60 S CA 1.410 59.520 58.200 -0.150 0.000 0.999 60 S CB -1.400 61.739 63.200 -0.102 0.000 0.844 60 S HN 0.848 nan 8.310 nan 0.000 0.459 61 H N 1.616 120.642 119.070 -0.074 0.000 2.319 61 H HA 0.035 4.591 4.556 -0.000 0.000 0.299 61 H C 2.677 178.044 175.328 0.065 0.000 1.092 61 H CA 0.931 57.015 56.048 0.060 0.000 1.302 61 H CB -0.298 29.550 29.762 0.143 0.000 1.373 61 H HN 0.619 nan 8.280 nan 0.000 0.497 62 A N 0.413 123.289 122.820 0.093 0.000 1.930 62 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 62 A C 2.545 180.093 177.584 -0.060 0.000 1.175 62 A CA 1.239 53.302 52.037 0.043 0.000 0.627 62 A CB -1.159 17.767 19.000 -0.124 0.000 0.815 62 A HN 0.596 nan 8.150 nan 0.000 0.443 63 C N -0.920 118.221 119.300 -0.265 0.000 2.429 63 C HA -0.013 4.447 4.460 -0.000 0.000 0.277 63 C C 2.484 177.414 174.990 -0.100 0.000 1.262 63 C CA 1.171 60.023 59.018 -0.275 0.000 1.733 63 C CB -1.307 26.157 27.740 -0.459 0.000 2.010 63 C HN 0.632 nan 8.230 nan 0.000 0.483 64 L N -1.000 120.098 121.223 -0.209 0.000 2.044 64 L HA 0.013 4.353 4.340 -0.000 0.000 0.205 64 L C 1.985 178.693 176.870 -0.270 0.000 1.075 64 L CA 1.949 56.600 54.840 -0.315 0.000 0.747 64 L CB -0.399 41.174 42.059 -0.810 0.000 0.903 64 L HN 0.347 nan 8.230 nan 0.000 0.435 65 F N -1.929 118.099 119.950 0.130 0.000 2.731 65 F HA 0.182 4.709 4.527 -0.000 0.000 0.298 65 F C 2.036 177.925 175.800 0.148 0.000 1.106 65 F CA 0.361 58.429 58.000 0.114 0.000 1.329 65 F CB 0.269 39.309 39.000 0.066 0.000 1.100 65 F HN 0.035 nan 8.300 nan 0.000 0.592 66 G N -0.918 108.100 108.800 0.364 0.000 2.921 66 G HA2 0.076 4.036 3.960 -0.000 0.000 0.213 66 G HA3 0.076 4.036 3.960 -0.000 0.000 0.213 66 G C 0.564 175.632 174.900 0.281 0.000 1.143 66 G CA 0.026 45.343 45.100 0.361 0.000 0.764 66 G HN 0.083 nan 8.290 nan 0.000 0.542 67 S N -0.328 115.593 115.700 0.367 0.000 2.624 67 S HA 0.427 4.897 4.470 -0.000 0.000 0.263 67 S C 0.286 174.972 174.600 0.143 0.000 1.287 67 S CA -0.571 57.802 58.200 0.289 0.000 0.990 67 S CB 1.373 64.815 63.200 0.402 0.000 0.950 67 S HN 0.396 nan 8.310 nan 0.000 0.561 68 R N 1.147 121.700 120.500 0.088 0.000 2.254 68 R HA 0.462 4.802 4.340 -0.000 0.000 0.318 68 R C -1.554 174.764 176.300 0.030 0.000 1.031 68 R CA -0.275 55.853 56.100 0.046 0.000 0.905 68 R CB 0.284 30.594 30.300 0.016 0.000 1.050 68 R HN 0.379 nan 8.270 nan 0.000 0.456 69 V N 4.138 124.043 119.914 -0.014 0.000 2.417 69 V HA 0.386 4.506 4.120 -0.000 0.000 0.291 69 V C -0.442 175.573 176.094 -0.131 0.000 1.024 69 V CA -0.563 61.655 62.300 -0.136 0.000 0.861 69 V CB 1.965 33.702 31.823 -0.144 0.000 0.985 69 V HN 0.868 nan 8.190 nan 0.000 0.436 70 T N 6.833 121.283 114.554 -0.174 0.000 2.930 70 T HA 0.416 4.766 4.350 -0.000 0.000 0.313 70 T C -2.837 171.789 174.700 -0.124 0.000 1.019 70 T CA -1.083 60.951 62.100 -0.110 0.000 1.004 70 T CB 1.779 70.605 68.868 -0.069 0.000 0.987 70 T HN 0.461 nan 8.240 nan 0.000 0.456 71 P HA 0.452 nan 4.420 nan 0.000 0.286 71 P C -0.975 176.307 177.300 -0.030 0.000 1.269 71 P CA -0.790 62.269 63.100 -0.068 0.000 0.787 71 P CB 0.903 32.568 31.700 -0.058 0.000 0.920 72 K N 3.400 123.801 120.400 0.001 0.000 2.471 72 K HA 0.473 4.793 4.320 -0.000 0.000 0.252 72 K C -0.369 176.249 176.600 0.031 0.000 0.938 72 K CA -0.736 55.551 56.287 0.000 0.000 0.796 72 K CB 2.227 34.712 32.500 -0.025 0.000 1.161 72 K HN 0.467 nan 8.250 nan 0.000 0.425 73 L N 2.924 124.155 121.223 0.012 0.000 2.312 73 L HA 0.337 4.677 4.340 -0.000 0.000 0.281 73 L C 0.373 177.241 176.870 -0.003 0.000 1.070 73 L CA -0.311 54.547 54.840 0.030 0.000 0.805 73 L CB 0.943 43.012 42.059 0.017 0.000 1.174 73 L HN 0.381 nan 8.230 nan 0.000 0.434 74 Q N 2.840 122.653 119.800 0.020 0.000 2.495 74 Q HA 0.338 4.678 4.340 -0.000 0.000 0.287 74 Q C -2.018 173.995 176.000 0.022 0.000 1.078 74 Q CA -1.786 54.002 55.803 -0.025 0.000 0.793 74 Q CB 1.831 30.493 28.738 -0.127 0.000 1.459 74 Q HN 0.271 nan 8.270 nan 0.000 0.422 75 P HA -0.214 nan 4.420 nan 0.000 0.216 75 P C 0.663 177.986 177.300 0.038 0.000 1.150 75 P CA 1.746 64.857 63.100 0.018 0.000 0.843 75 P CB 0.123 31.827 31.700 0.008 0.000 0.787 76 D N -1.632 118.807 120.400 0.064 0.000 2.371 76 D HA 0.100 4.740 4.640 -0.000 0.000 0.221 76 D C 1.111 177.462 176.300 0.085 0.000 0.986 76 D CA 1.102 55.150 54.000 0.079 0.000 0.899 76 D CB -0.259 40.601 40.800 0.100 0.000 0.902 76 D HN 0.250 nan 8.370 nan 0.000 0.530 77 G N -0.632 108.233 108.800 0.108 0.000 2.278 77 G HA2 0.189 4.149 3.960 -0.000 0.000 0.265 77 G HA3 0.189 4.149 3.960 -0.000 0.000 0.265 77 G C -2.001 172.989 174.900 0.149 0.000 1.329 77 G CA -0.468 44.683 45.100 0.086 0.000 1.017 77 G HN 0.362 nan 8.290 nan 0.000 0.472 78 L N 1.357 122.625 121.223 0.075 0.000 2.282 78 L HA 0.683 5.023 4.340 -0.000 0.000 0.288 78 L C -0.195 176.701 176.870 0.043 0.000 1.033 78 L CA -0.705 54.186 54.840 0.085 0.000 0.807 78 L CB 0.728 42.801 42.059 0.023 0.000 1.209 78 L HN 0.623 nan 8.230 nan 0.000 0.423 79 H N 6.836 125.894 119.070 -0.019 0.000 2.661 79 H HA 0.273 4.829 4.556 0.000 0.000 0.290 79 H C -0.790 174.504 175.328 -0.056 0.000 1.082 79 H CA -0.530 55.506 56.048 -0.019 0.000 1.234 79 H CB 1.510 31.263 29.762 -0.015 0.000 1.387 79 H HN 0.528 nan 8.280 nan 0.000 0.476 80 L N 4.530 125.738 121.223 -0.026 0.000 2.262 80 L HA 0.273 4.613 4.340 -0.000 0.000 0.288 80 L C -0.166 176.540 176.870 -0.273 0.000 1.035 80 L CA -0.560 54.179 54.840 -0.167 0.000 0.820 80 L CB 0.601 42.549 42.059 -0.185 0.000 1.204 80 L HN 0.381 nan 8.230 nan 0.000 0.424 81 K N 5.032 125.256 120.400 -0.294 0.000 2.211 81 K HA 0.406 4.726 4.320 -0.000 0.000 0.275 81 K C -1.535 174.822 176.600 -0.405 0.000 1.024 81 K CA -0.435 55.726 56.287 -0.210 0.000 0.887 81 K CB 0.870 33.331 32.500 -0.065 0.000 1.084 81 K HN 0.377 nan 8.250 nan 0.000 0.463 82 F N 2.955 122.922 119.950 0.028 0.000 2.426 82 F HA 0.269 4.796 4.527 0.000 0.000 0.348 82 F C -0.098 175.735 175.800 0.055 0.000 1.124 82 F CA -0.673 57.348 58.000 0.035 0.000 1.008 82 F CB 1.704 40.717 39.000 0.021 0.000 1.139 82 F HN 0.437 nan 8.300 nan 0.000 0.452 83 E N 4.199 124.515 120.200 0.194 0.000 2.073 83 E HA 0.290 4.640 4.350 -0.000 0.000 0.269 83 E C -1.389 175.314 176.600 0.171 0.000 0.917 83 E CA -0.502 55.986 56.400 0.147 0.000 0.757 83 E CB 1.495 31.234 29.700 0.065 0.000 1.111 83 E HN 0.454 nan 8.360 nan 0.000 0.410 84 F N 1.995 121.976 119.950 0.053 0.000 2.507 84 F HA 0.353 4.880 4.527 -0.000 0.000 0.325 84 F C -0.586 175.217 175.800 0.004 0.000 1.116 84 F CA -0.438 57.578 58.000 0.028 0.000 0.930 84 F CB 1.699 40.705 39.000 0.008 0.000 1.146 84 F HN 0.117 nan 8.300 nan 0.000 0.447 85 T N 4.173 118.407 114.554 -0.534 0.000 2.791 85 T HA 0.305 4.655 4.350 -0.000 0.000 0.288 85 T C -0.383 174.137 174.700 -0.300 0.000 0.999 85 T CA -0.469 61.477 62.100 -0.257 0.000 0.952 85 T CB 1.090 69.842 68.868 -0.192 0.000 0.938 85 T HN 0.532 nan 8.240 nan 0.000 0.444 86 T N 3.167 117.724 114.554 0.005 0.000 2.806 86 T HA 0.461 4.811 4.350 -0.000 0.000 0.290 86 T C 0.075 174.780 174.700 0.009 0.000 0.966 86 T CA -0.469 61.681 62.100 0.083 0.000 1.060 86 T CB 0.871 69.813 68.868 0.123 0.000 0.927 86 T HN 0.300 nan 8.240 nan 0.000 0.485 87 V N 4.309 124.230 119.914 0.012 0.000 2.384 87 V HA 0.372 4.492 4.120 -0.000 0.000 0.287 87 V C -0.112 176.017 176.094 0.058 0.000 1.020 87 V CA -0.755 61.561 62.300 0.028 0.000 0.850 87 V CB 1.645 33.475 31.823 0.011 0.000 0.987 87 V HN 0.685 nan 8.190 nan 0.000 0.436 88 V N 7.199 127.177 119.914 0.106 0.000 2.347 88 V HA 0.345 4.465 4.120 -0.000 0.000 0.280 88 V C -2.128 174.096 176.094 0.216 0.000 1.021 88 V CA -1.852 60.556 62.300 0.179 0.000 0.847 88 V CB 1.368 33.337 31.823 0.242 0.000 0.990 88 V HN 0.763 nan 8.190 nan 0.000 0.444 89 P HA 0.106 nan 4.420 nan 0.000 0.264 89 P C 0.913 178.151 177.300 -0.103 0.000 1.183 89 P CA -0.042 63.071 63.100 0.022 0.000 0.763 89 P CB 0.584 32.290 31.700 0.010 0.000 0.807 90 R N 2.490 122.764 120.500 -0.376 0.000 2.170 90 R HA -0.176 4.164 4.340 -0.000 0.000 0.242 90 R C 0.521 176.435 176.300 -0.643 0.000 1.145 90 R CA 1.649 57.156 56.100 -0.988 0.000 0.984 90 R CB -0.098 29.824 30.300 -0.630 0.000 0.869 90 R HN 0.476 nan 8.270 nan 0.000 0.455 91 D N 0.279 120.519 120.400 -0.267 0.000 2.363 91 D HA -0.026 4.614 4.640 -0.000 0.000 0.214 91 D C -0.397 175.885 176.300 -0.030 0.000 1.093 91 D CA 0.039 53.962 54.000 -0.129 0.000 0.837 91 D CB -0.064 40.686 40.800 -0.084 0.000 0.948 91 D HN 0.267 nan 8.370 nan 0.000 0.507 92 D N 2.132 122.546 120.400 0.023 0.000 2.488 92 D HA -0.034 4.606 4.640 -0.000 0.000 0.238 92 D C -1.316 175.061 176.300 0.127 0.000 1.138 92 D CA -1.104 52.961 54.000 0.109 0.000 0.873 92 D CB 2.007 42.928 40.800 0.202 0.000 1.183 92 D HN 0.001 nan 8.370 nan 0.000 0.458 93 P HA -0.067 nan 4.420 nan 0.000 0.233 93 P C 0.540 177.871 177.300 0.051 0.000 1.167 93 P CA 0.702 63.840 63.100 0.063 0.000 0.770 93 P CB 0.495 32.216 31.700 0.036 0.000 0.837 94 Q N -1.830 118.011 119.800 0.068 0.000 2.247 94 Q HA 0.126 4.466 4.340 -0.000 0.000 0.204 94 Q C 1.442 177.424 176.000 -0.030 0.000 0.872 94 Q CA -0.339 55.404 55.803 -0.100 0.000 0.951 94 Q CB -0.511 28.083 28.738 -0.241 0.000 1.099 94 Q HN 0.248 nan 8.270 nan 0.000 0.501 95 F N 2.691 122.666 119.950 0.042 0.000 2.065 95 F HA -0.250 4.277 4.527 -0.000 0.000 0.298 95 F C 1.370 177.206 175.800 0.061 0.000 1.112 95 F CA 1.864 59.934 58.000 0.117 0.000 1.212 95 F CB 0.219 39.270 39.000 0.085 0.000 0.975 95 F HN 0.043 nan 8.300 nan 0.000 0.476 96 D N -0.163 120.295 120.400 0.095 0.000 2.144 96 D HA -0.231 4.409 4.640 -0.000 0.000 0.199 96 D C 2.043 178.262 176.300 -0.134 0.000 0.984 96 D CA 1.344 55.322 54.000 -0.037 0.000 0.834 96 D CB -0.819 40.023 40.800 0.070 0.000 0.955 96 D HN 0.516 nan 8.370 nan 0.000 0.465 97 N N -0.210 118.390 118.700 -0.166 0.000 2.142 97 N HA -0.158 4.582 4.740 -0.000 0.000 0.186 97 N C 1.870 177.288 175.510 -0.153 0.000 1.023 97 N CA 0.689 53.620 53.050 -0.199 0.000 0.852 97 N CB -0.034 38.269 38.487 -0.307 0.000 0.998 97 N HN 0.260 nan 8.380 nan 0.000 0.424 98 Y N 0.532 120.779 120.300 -0.088 0.000 2.200 98 Y HA -0.135 4.415 4.550 -0.000 0.000 0.290 98 Y C 2.551 178.379 175.900 -0.120 0.000 1.137 98 Y CA 0.535 58.589 58.100 -0.078 0.000 1.163 98 Y CB -0.022 38.390 38.460 -0.080 0.000 0.988 98 Y HN -0.068 nan 8.280 nan 0.000 0.518 99 V N 0.475 120.324 119.914 -0.108 0.000 2.307 99 V HA -0.318 3.802 4.120 -0.000 0.000 0.245 99 V C 2.297 178.339 176.094 -0.087 0.000 1.045 99 V CA 2.094 64.273 62.300 -0.202 0.000 1.024 99 V CB -0.547 30.965 31.823 -0.518 0.000 0.651 99 V HN 0.327 nan 8.190 nan 0.000 0.449 100 K N 0.280 120.632 120.400 -0.080 0.000 2.032 100 K HA -0.201 4.119 4.320 -0.000 0.000 0.209 100 K C 2.045 178.639 176.600 -0.010 0.000 1.048 100 K CA 2.037 58.299 56.287 -0.041 0.000 0.927 100 K CB -0.322 32.153 32.500 -0.041 0.000 0.712 100 K HN 0.444 nan 8.250 nan 0.000 0.441 101 I N 0.770 121.360 120.570 0.033 0.000 2.286 101 I HA -0.345 3.825 4.170 -0.000 0.000 0.248 101 I C 2.451 178.602 176.117 0.056 0.000 1.115 101 I CA 0.896 62.243 61.300 0.077 0.000 1.392 101 I CB -0.351 37.761 38.000 0.187 0.000 1.065 101 I HN 0.358 nan 8.210 nan 0.000 0.418 102 C N 0.643 119.997 119.300 0.091 0.000 2.446 102 C HA -0.142 4.318 4.460 -0.000 0.000 0.277 102 C C 2.436 177.396 174.990 -0.049 0.000 1.275 102 C CA 0.658 59.712 59.018 0.060 0.000 1.727 102 C CB -0.988 26.817 27.740 0.108 0.000 2.010 102 C HN 0.513 nan 8.230 nan 0.000 0.486 103 D N 0.478 120.856 120.400 -0.037 0.000 2.149 103 D HA -0.146 4.494 4.640 -0.000 0.000 0.198 103 D C 2.278 178.534 176.300 -0.073 0.000 0.990 103 D CA 1.338 55.310 54.000 -0.047 0.000 0.839 103 D CB -0.435 40.344 40.800 -0.035 0.000 0.948 103 D HN 0.636 nan 8.370 nan 0.000 0.460 104 Q N -0.756 118.993 119.800 -0.084 0.000 2.049 104 Q HA -0.028 4.312 4.340 -0.000 0.000 0.198 104 Q C 2.218 178.114 176.000 -0.173 0.000 0.971 104 Q CA 1.115 56.857 55.803 -0.101 0.000 0.833 104 Q CB 0.030 28.723 28.738 -0.075 0.000 0.896 104 Q HN 0.297 nan 8.270 nan 0.000 0.434 105 C N -0.315 118.801 119.300 -0.307 0.000 2.611 105 C HA 0.182 4.642 4.460 -0.000 0.000 0.282 105 C C 0.912 175.523 174.990 -0.632 0.000 1.321 105 C CA -0.619 58.071 59.018 -0.547 0.000 1.747 105 C CB 0.287 27.463 27.740 -0.940 0.000 2.124 105 C HN 0.144 nan 8.230 nan 0.000 0.531 106 V N 3.478 123.086 119.914 -0.511 0.000 2.450 106 V HA 0.112 4.232 4.120 -0.000 0.000 0.281 106 V C 0.110 176.115 176.094 -0.149 0.000 1.019 106 V CA 1.025 63.162 62.300 -0.271 0.000 1.062 106 V CB -0.202 31.577 31.823 -0.074 0.000 0.979 106 V HN 0.571 nan 8.190 nan 0.000 0.477 107 D N 3.876 124.213 120.400 -0.104 0.000 2.837 107 D HA -0.165 4.475 4.640 -0.000 0.000 0.230 107 D C 1.344 177.601 176.300 -0.072 0.000 1.152 107 D CA 1.299 55.265 54.000 -0.057 0.000 0.736 107 D CB -1.130 39.652 40.800 -0.030 0.000 1.084 107 D HN 0.842 nan 8.370 nan 0.000 0.429 108 G N -0.366 108.366 108.800 -0.113 0.000 2.985 108 G HA2 0.173 4.133 3.960 -0.000 0.000 0.209 108 G HA3 0.173 4.133 3.960 -0.000 0.000 0.209 108 G C 0.772 175.632 174.900 -0.067 0.000 1.165 108 G CA 0.349 45.387 45.100 -0.104 0.000 0.776 108 G HN 0.406 nan 8.290 nan 0.000 0.541 109 V N 0.603 120.488 119.914 -0.049 0.000 2.694 109 V HA 0.401 4.521 4.120 -0.000 0.000 0.306 109 V C 1.514 177.597 176.094 -0.019 0.000 1.054 109 V CA 1.872 64.157 62.300 -0.024 0.000 1.161 109 V CB 0.681 32.501 31.823 -0.006 0.000 0.916 109 V HN 1.114 nan 8.190 nan 0.000 0.490 110 G N 3.700 112.492 108.800 -0.014 0.000 2.194 110 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.236 110 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.236 110 G C 0.316 175.207 174.900 -0.015 0.000 0.987 110 G CA 0.670 45.764 45.100 -0.011 0.000 0.635 110 G HN 1.816 nan 8.290 nan 0.000 0.520 111 T N -2.039 112.502 114.554 -0.022 0.000 2.916 111 T HA 0.829 5.179 4.350 -0.000 0.000 0.292 111 T C -0.399 174.287 174.700 -0.024 0.000 1.055 111 T CA -0.717 61.369 62.100 -0.023 0.000 1.009 111 T CB 2.585 71.435 68.868 -0.030 0.000 1.118 111 T HN 0.542 nan 8.240 nan 0.000 0.497 112 R N 0.883 121.371 120.500 -0.020 0.000 2.837 112 R HA 0.700 5.040 4.340 -0.000 0.000 0.271 112 R C -2.765 173.524 176.300 -0.018 0.000 0.993 112 R CA -1.936 54.154 56.100 -0.017 0.000 0.931 112 R CB 1.334 31.628 30.300 -0.010 0.000 1.206 112 R HN 0.499 nan 8.270 nan 0.000 0.474 113 P HA 0.135 nan 4.420 nan 0.000 0.278 113 P C -1.149 176.144 177.300 -0.011 0.000 1.258 113 P CA -0.830 62.261 63.100 -0.016 0.000 0.811 113 P CB 0.536 32.227 31.700 -0.015 0.000 1.063 114 K N 0.737 121.131 120.400 -0.010 0.000 2.319 114 K HA 0.307 4.627 4.320 -0.000 0.000 0.265 114 K C -0.403 176.194 176.600 -0.006 0.000 1.000 114 K CA -0.291 55.992 56.287 -0.008 0.000 0.943 114 K CB 0.069 32.564 32.500 -0.007 0.000 0.950 114 K HN 0.497 nan 8.250 nan 0.000 0.485 115 D N 0.000 120.397 120.400 -0.004 0.000 6.856 115 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 115 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 115 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 115 D HN 0.000 nan 8.370 nan 0.000 0.683