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 1jk9_1_A DATA FIRST_RESID 1 DATA SEQUENCE VQAVAVLKGD AGVSGVVKFE QASESEPTTV SYEIAGNSPN AERGFHIFEF DATA SEQUENCE GDATNGCVSA GPHFNPFKKT HGAPTDEVRH VGDMGNVKTD ENGVAKGSFK DATA SEQUENCE DSLIKLIGPT SVVGRSVVIH AGQDDLGKGD TEESLKTGNA GPRPACGVIG DATA SEQUENCE LTN 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.119 176.094 0.042 0.000 1.182 1 V CA 0.000 62.317 62.300 0.028 0.000 1.235 1 V CB 0.000 31.837 31.823 0.023 0.000 1.184 2 Q N 2.411 122.234 119.800 0.039 0.000 2.342 2 Q HA 0.894 5.234 4.340 0.000 0.000 0.267 2 Q C -0.341 175.692 176.000 0.055 0.000 1.038 2 Q CA -0.476 55.363 55.803 0.061 0.000 0.832 2 Q CB 2.959 31.728 28.738 0.051 0.000 1.323 2 Q HN 1.013 nan 8.270 nan 0.000 0.448 3 A N 1.437 124.318 122.820 0.101 0.000 2.485 3 A HA 0.929 5.249 4.320 0.000 0.000 0.292 3 A C -1.514 176.183 177.584 0.187 0.000 1.147 3 A CA -0.668 51.406 52.037 0.061 0.000 0.750 3 A CB 2.181 21.116 19.000 -0.107 0.000 1.331 3 A HN 0.466 nan 8.150 nan 0.000 0.419 4 V N -1.014 118.986 119.914 0.143 0.000 3.098 4 V HA 0.728 4.848 4.120 0.000 0.000 0.294 4 V C -1.198 174.985 176.094 0.149 0.000 1.351 4 V CA 0.281 62.705 62.300 0.206 0.000 0.999 4 V CB 1.878 33.774 31.823 0.122 0.000 1.104 4 V HN 2.196 nan 8.190 nan 0.000 0.438 5 A N 4.889 127.830 122.820 0.203 0.000 2.371 5 A HA 0.875 5.195 4.320 0.000 0.000 0.311 5 A C -1.296 176.357 177.584 0.116 0.000 1.068 5 A CA -0.547 51.574 52.037 0.140 0.000 0.744 5 A CB 2.041 21.151 19.000 0.183 0.000 1.239 5 A HN 1.194 nan 8.150 nan 0.000 0.435 6 V N 3.589 123.546 119.914 0.071 0.000 2.347 6 V HA 0.274 4.394 4.120 0.000 0.000 0.280 6 V C -0.750 175.371 176.094 0.046 0.000 1.021 6 V CA -0.469 61.865 62.300 0.057 0.000 0.847 6 V CB 1.030 32.875 31.823 0.037 0.000 0.990 6 V HN 0.709 nan 8.190 nan 0.000 0.444 7 L N 7.234 128.488 121.223 0.053 0.000 2.278 7 L HA 0.506 4.846 4.340 0.000 0.000 0.287 7 L C 0.380 177.260 176.870 0.016 0.000 1.072 7 L CA 0.334 55.195 54.840 0.036 0.000 0.819 7 L CB 0.353 42.443 42.059 0.052 0.000 1.176 7 L HN 0.488 nan 8.230 nan 0.000 0.435 8 K N 1.756 122.156 120.400 0.001 0.000 2.378 8 K HA 0.956 5.276 4.320 0.000 0.000 0.244 8 K C -0.291 176.300 176.600 -0.016 0.000 1.039 8 K CA -0.871 55.413 56.287 -0.005 0.000 0.863 8 K CB 2.351 34.848 32.500 -0.005 0.000 1.326 8 K HN 0.600 nan 8.250 nan 0.000 0.460 9 G N 0.968 109.759 108.800 -0.015 0.000 2.351 9 G HA2 0.010 3.971 3.960 0.000 0.000 0.296 9 G HA3 0.010 3.971 3.960 0.000 0.000 0.296 9 G C -0.779 174.113 174.900 -0.013 0.000 1.685 9 G CA -0.637 44.451 45.100 -0.020 0.000 0.936 9 G HN 0.569 nan 8.290 nan 0.000 0.714 10 D N 0.057 120.449 120.400 -0.012 0.000 2.488 10 D HA 0.245 4.885 4.640 0.000 0.000 0.260 10 D C 1.318 177.614 176.300 -0.006 0.000 1.273 10 D CA 0.566 54.561 54.000 -0.008 0.000 0.912 10 D CB 0.312 41.107 40.800 -0.007 0.000 0.982 10 D HN 0.787 nan 8.370 nan 0.000 0.492 11 A N -0.798 122.018 122.820 -0.007 0.000 2.469 11 A HA 0.579 4.899 4.320 0.000 0.000 0.245 11 A C 1.783 179.366 177.584 -0.002 0.000 1.221 11 A CA 0.232 52.266 52.037 -0.004 0.000 0.946 11 A CB 0.193 19.190 19.000 -0.005 0.000 1.049 11 A HN 0.492 nan 8.150 nan 0.000 0.529 12 G N -1.069 107.729 108.800 -0.003 0.000 2.179 12 G HA2 -0.138 3.822 3.960 0.000 0.000 0.260 12 G HA3 -0.138 3.822 3.960 0.000 0.000 0.260 12 G C 0.371 175.270 174.900 -0.002 0.000 0.977 12 G CA 0.414 45.513 45.100 -0.001 0.000 0.641 12 G HN 1.524 nan 8.290 nan 0.000 0.533 13 V N 1.032 120.943 119.914 -0.004 0.000 2.532 13 V HA 0.910 5.030 4.120 0.000 0.000 0.295 13 V C 0.178 176.270 176.094 -0.003 0.000 1.041 13 V CA 0.828 63.125 62.300 -0.005 0.000 0.926 13 V CB 1.908 33.726 31.823 -0.009 0.000 0.992 13 V HN 1.668 nan 8.190 nan 0.000 0.457 14 S N 3.819 119.520 115.700 0.001 0.000 2.611 14 S HA 0.995 5.465 4.470 0.000 0.000 0.268 14 S C -0.442 174.168 174.600 0.016 0.000 1.156 14 S CA -0.146 58.059 58.200 0.008 0.000 0.817 14 S CB 1.349 64.553 63.200 0.007 0.000 1.122 14 S HN 2.134 nan 8.310 nan 0.000 0.466 15 G N -0.767 108.049 108.800 0.027 0.000 2.315 15 G HA2 0.566 4.526 3.960 0.000 0.000 0.294 15 G HA3 0.566 4.526 3.960 0.000 0.000 0.294 15 G C -1.650 173.284 174.900 0.057 0.000 1.300 15 G CA 0.065 45.189 45.100 0.039 0.000 0.843 15 G HN 1.988 nan 8.290 nan 0.000 0.527 16 V N -0.984 118.972 119.914 0.070 0.000 2.789 16 V HA 0.865 4.985 4.120 0.000 0.000 0.311 16 V C -1.154 175.009 176.094 0.115 0.000 1.073 16 V CA -0.719 61.632 62.300 0.084 0.000 0.921 16 V CB 1.789 33.646 31.823 0.057 0.000 1.009 16 V HN 1.152 nan 8.190 nan 0.000 0.426 17 V N 6.138 126.139 119.914 0.145 0.000 2.487 17 V HA 0.602 4.722 4.120 0.000 0.000 0.298 17 V C -0.192 175.963 176.094 0.101 0.000 1.028 17 V CA -0.736 61.647 62.300 0.138 0.000 0.860 17 V CB 1.817 33.777 31.823 0.230 0.000 0.991 17 V HN 0.986 nan 8.190 nan 0.000 0.427 18 K N 3.941 124.311 120.400 -0.051 0.000 2.259 18 K HA 0.767 5.087 4.320 0.000 0.000 0.249 18 K C -1.635 174.863 176.600 -0.169 0.000 0.942 18 K CA -0.504 55.793 56.287 0.018 0.000 0.816 18 K CB 2.252 34.755 32.500 0.004 0.000 1.155 18 K HN 0.430 nan 8.250 nan 0.000 0.428 19 F N 0.911 120.859 119.950 -0.004 0.000 2.540 19 F HA 0.362 4.889 4.527 0.000 0.000 0.317 19 F C 0.100 175.896 175.800 -0.006 0.000 1.104 19 F CA -0.754 57.241 58.000 -0.009 0.000 0.913 19 F CB 1.954 40.955 39.000 0.001 0.000 1.170 19 F HN 0.260 nan 8.300 nan 0.000 0.450 20 E N 2.381 122.673 120.200 0.153 0.000 2.256 20 E HA 0.326 4.676 4.350 0.000 0.000 0.268 20 E C -1.496 175.160 176.600 0.093 0.000 0.877 20 E CA -0.731 55.725 56.400 0.094 0.000 0.757 20 E CB 2.880 32.605 29.700 0.042 0.000 1.183 20 E HN 0.692 nan 8.360 nan 0.000 0.418 21 Q N 2.083 121.932 119.800 0.080 0.000 2.296 21 Q HA 0.425 4.765 4.340 0.000 0.000 0.254 21 Q C -0.701 175.330 176.000 0.053 0.000 0.936 21 Q CA -0.184 55.663 55.803 0.073 0.000 0.834 21 Q CB 1.515 30.305 28.738 0.087 0.000 1.340 21 Q HN 0.655 nan 8.270 nan 0.000 0.428 22 A N 2.693 125.540 122.820 0.045 0.000 1.897 22 A HA 0.075 4.395 4.320 0.000 0.000 0.215 22 A C 0.624 178.229 177.584 0.034 0.000 1.181 22 A CA 1.627 53.685 52.037 0.035 0.000 0.620 22 A CB 0.030 19.049 19.000 0.030 0.000 0.821 22 A HN 0.791 nan 8.150 nan 0.000 0.443 23 S N -2.426 113.297 115.700 0.039 0.000 2.556 23 S HA 0.428 4.898 4.470 0.000 0.000 0.271 23 S C 0.251 174.878 174.600 0.045 0.000 1.135 23 S CA 0.171 58.394 58.200 0.037 0.000 0.858 23 S CB 1.565 64.784 63.200 0.032 0.000 1.114 23 S HN 0.359 nan 8.310 nan 0.000 0.468 24 E N 1.591 121.817 120.200 0.044 0.000 2.114 24 E HA -0.241 4.109 4.350 0.000 0.000 0.199 24 E C 1.788 178.423 176.600 0.059 0.000 1.008 24 E CA 2.323 58.755 56.400 0.054 0.000 0.810 24 E CB -0.315 29.416 29.700 0.051 0.000 0.739 24 E HN 0.793 nan 8.360 nan 0.000 0.456 25 S N 0.229 115.958 115.700 0.049 0.000 2.355 25 S HA -0.129 4.341 4.470 0.000 0.000 0.222 25 S C 0.908 175.538 174.600 0.049 0.000 1.031 25 S CA 0.558 58.786 58.200 0.046 0.000 0.993 25 S CB -0.408 62.813 63.200 0.035 0.000 0.859 25 S HN 0.254 nan 8.310 nan 0.000 0.453 26 E N 3.151 123.379 120.200 0.047 0.000 2.442 26 E HA 0.155 4.505 4.350 0.000 0.000 0.260 26 E C -2.327 174.312 176.600 0.065 0.000 1.148 26 E CA -1.459 54.971 56.400 0.050 0.000 0.976 26 E CB 0.028 29.755 29.700 0.044 0.000 0.967 26 E HN 0.362 nan 8.360 nan 0.000 0.454 27 P HA 0.051 nan 4.420 nan 0.000 0.277 27 P C -0.810 176.550 177.300 0.101 0.000 1.240 27 P CA -0.309 62.846 63.100 0.092 0.000 0.798 27 P CB 0.856 32.609 31.700 0.090 0.000 0.979 28 T N 1.466 116.099 114.554 0.132 0.000 2.889 28 T HA 0.310 4.660 4.350 0.000 0.000 0.291 28 T C 0.113 174.882 174.700 0.115 0.000 0.995 28 T CA 0.098 62.285 62.100 0.145 0.000 1.092 28 T CB 0.047 69.045 68.868 0.218 0.000 0.954 28 T HN 0.294 nan 8.240 nan 0.000 0.506 29 T N 3.046 117.635 114.554 0.058 0.000 2.756 29 T HA 0.434 4.784 4.350 0.000 0.000 0.290 29 T C 0.027 174.619 174.700 -0.181 0.000 0.985 29 T CA -0.551 61.529 62.100 -0.033 0.000 0.955 29 T CB 0.730 69.581 68.868 -0.028 0.000 0.930 29 T HN 0.298 nan 8.240 nan 0.000 0.451 30 V N 3.238 122.898 119.914 -0.423 0.000 2.439 30 V HA 0.640 4.760 4.120 0.000 0.000 0.282 30 V C 0.304 176.026 176.094 -0.619 0.000 1.039 30 V CA -0.408 61.447 62.300 -0.743 0.000 0.913 30 V CB 1.704 32.800 31.823 -1.211 0.000 0.983 30 V HN 0.895 nan 8.190 nan 0.000 0.460 31 S N 4.166 119.604 115.700 -0.436 0.000 2.536 31 S HA 0.868 5.338 4.470 0.000 0.000 0.287 31 S C -1.363 173.145 174.600 -0.152 0.000 1.101 31 S CA -0.531 57.484 58.200 -0.308 0.000 0.950 31 S CB 1.302 64.370 63.200 -0.220 0.000 1.056 31 S HN 0.788 nan 8.310 nan 0.000 0.481 32 Y N 0.839 121.041 120.300 -0.163 0.000 2.609 32 Y HA 0.798 5.348 4.550 0.000 0.000 0.336 32 Y C -1.162 174.680 175.900 -0.097 0.000 1.129 32 Y CA -0.991 57.045 58.100 -0.107 0.000 1.040 32 Y CB 1.062 39.466 38.460 -0.094 0.000 1.310 32 Y HN 0.651 nan 8.280 nan 0.000 0.460 33 E N 2.708 123.002 120.200 0.157 0.000 2.307 33 E HA 0.679 5.029 4.350 0.000 0.000 0.280 33 E C -2.246 174.406 176.600 0.085 0.000 0.900 33 E CA -0.542 55.905 56.400 0.078 0.000 0.790 33 E CB 1.617 31.316 29.700 -0.003 0.000 1.261 33 E HN 0.761 nan 8.360 nan 0.000 0.405 34 I N 3.326 123.937 120.570 0.068 0.000 2.571 34 I HA 0.646 4.816 4.170 0.000 0.000 0.289 34 I C -0.240 175.881 176.117 0.008 0.000 1.115 34 I CA -0.788 60.526 61.300 0.022 0.000 1.045 34 I CB 1.871 39.857 38.000 -0.024 0.000 1.238 34 I HN 0.592 nan 8.210 nan 0.000 0.424 35 A N 3.576 126.399 122.820 0.005 0.000 2.282 35 A HA 0.896 5.216 4.320 0.000 0.000 0.324 35 A C 0.994 178.577 177.584 -0.002 0.000 1.119 35 A CA 0.125 52.163 52.037 0.001 0.000 0.880 35 A CB 0.926 19.927 19.000 0.002 0.000 1.294 35 A HN 1.300 nan 8.150 nan 0.000 0.493 36 G N -0.496 108.303 108.800 -0.001 0.000 2.253 36 G HA2 -0.230 3.730 3.960 0.000 0.000 0.251 36 G HA3 -0.230 3.730 3.960 0.000 0.000 0.251 36 G C 0.287 175.185 174.900 -0.002 0.000 0.998 36 G CA 0.273 45.372 45.100 -0.002 0.000 0.621 36 G HN 0.792 nan 8.290 nan 0.000 0.524 37 N N 1.074 119.771 118.700 -0.005 0.000 2.371 37 N HA 0.363 5.103 4.740 0.000 0.000 0.243 37 N C 0.646 176.156 175.510 -0.000 0.000 1.287 37 N CA 0.451 53.498 53.050 -0.006 0.000 0.911 37 N CB 0.571 39.049 38.487 -0.015 0.000 1.142 37 N HN 0.286 nan 8.380 nan 0.000 0.451 38 S N 1.716 117.417 115.700 0.003 0.000 2.568 38 S HA 0.115 4.585 4.470 0.000 0.000 0.282 38 S C -2.003 172.599 174.600 0.004 0.000 1.338 38 S CA -0.676 57.527 58.200 0.006 0.000 1.045 38 S CB 0.371 63.576 63.200 0.010 0.000 0.873 38 S HN 0.447 nan 8.310 nan 0.000 0.516 39 P HA 0.091 nan 4.420 nan 0.000 0.275 39 P C -0.757 176.546 177.300 0.005 0.000 1.228 39 P CA -0.342 62.760 63.100 0.004 0.000 0.786 39 P CB 0.253 31.955 31.700 0.004 0.000 0.927 40 N N -0.534 118.169 118.700 0.005 0.000 2.650 40 N HA -0.155 4.585 4.740 0.000 0.000 0.272 40 N C -0.174 175.340 175.510 0.007 0.000 1.058 40 N CA 1.423 54.476 53.050 0.006 0.000 0.765 40 N CB -1.246 37.245 38.487 0.006 0.000 0.902 40 N HN 0.713 nan 8.380 nan 0.000 0.551 41 A N 0.417 123.241 122.820 0.007 0.000 2.588 41 A HA 0.691 5.011 4.320 0.000 0.000 0.290 41 A C -0.983 176.604 177.584 0.006 0.000 1.136 41 A CA -0.765 51.276 52.037 0.008 0.000 0.681 41 A CB 1.523 20.529 19.000 0.010 0.000 1.282 41 A HN 0.193 nan 8.150 nan 0.000 0.421 42 E N 0.626 120.832 120.200 0.009 0.000 2.183 42 E HA 0.603 4.953 4.350 0.000 0.000 0.271 42 E C -0.994 175.611 176.600 0.008 0.000 0.919 42 E CA -0.856 55.547 56.400 0.005 0.000 0.781 42 E CB 1.660 31.368 29.700 0.013 0.000 1.140 42 E HN 0.398 nan 8.360 nan 0.000 0.402 43 R N 1.224 121.718 120.500 -0.009 0.000 2.561 43 R HA 0.383 4.723 4.340 0.000 0.000 0.297 43 R C 0.092 176.402 176.300 0.015 0.000 0.969 43 R CA -0.819 55.286 56.100 0.009 0.000 0.879 43 R CB 1.783 32.076 30.300 -0.012 0.000 1.178 43 R HN 0.736 nan 8.270 nan 0.000 0.445 44 G N 1.053 109.889 108.800 0.059 0.000 2.720 44 G HA2 0.116 4.076 3.960 0.000 0.000 0.237 44 G HA3 0.116 4.076 3.960 0.000 0.000 0.237 44 G C -0.839 174.080 174.900 0.032 0.000 1.239 44 G CA 0.259 45.358 45.100 -0.002 0.000 0.847 44 G HN 0.427 nan 8.290 nan 0.000 0.593 45 F N 1.143 120.837 119.950 -0.426 0.000 3.483 45 F HA 0.340 4.867 4.527 0.000 0.000 0.402 45 F C -0.450 175.249 175.800 -0.169 0.000 1.202 45 F CA -1.025 56.828 58.000 -0.243 0.000 1.337 45 F CB 0.208 39.115 39.000 -0.155 0.000 2.157 45 F HN 0.625 nan 8.300 nan 0.000 0.723 46 H N 3.967 123.107 119.070 0.116 0.000 2.710 46 H HA 0.726 5.282 4.556 0.000 0.000 0.361 46 H C -0.574 174.776 175.328 0.037 0.000 1.175 46 H CA -1.238 54.793 56.048 -0.029 0.000 1.206 46 H CB 2.585 32.219 29.762 -0.212 0.000 1.750 46 H HN 0.290 nan 8.280 nan 0.000 0.553 47 I N 2.509 123.185 120.570 0.177 0.000 2.354 47 I HA 0.139 4.309 4.170 0.000 0.000 0.286 47 I C -0.810 175.462 176.117 0.258 0.000 1.007 47 I CA -0.426 60.992 61.300 0.196 0.000 1.167 47 I CB 0.460 38.536 38.000 0.127 0.000 1.320 47 I HN 0.285 nan 8.210 nan 0.000 0.458 48 F N 4.128 124.105 119.950 0.045 0.000 2.410 48 F HA 0.097 4.624 4.527 0.000 0.000 0.334 48 F C 1.775 177.532 175.800 -0.072 0.000 1.134 48 F CA -0.343 57.691 58.000 0.057 0.000 1.227 48 F CB 0.604 39.652 39.000 0.080 0.000 1.194 48 F HN 0.537 nan 8.300 nan 0.000 0.571 49 E N 1.369 121.542 120.200 -0.045 0.000 2.130 49 E HA -0.189 4.161 4.350 0.000 0.000 0.196 49 E C -0.245 175.968 176.600 -0.645 0.000 0.998 49 E CA 1.340 57.512 56.400 -0.381 0.000 0.806 49 E CB 0.108 29.412 29.700 -0.660 0.000 0.738 49 E HN 0.344 nan 8.360 nan 0.000 0.459 50 F N -2.022 117.972 119.950 0.073 0.000 2.575 50 F HA 0.503 5.030 4.527 0.000 0.000 0.330 50 F C 1.240 177.045 175.800 0.009 0.000 1.056 50 F CA -0.514 57.494 58.000 0.014 0.000 0.964 50 F CB 1.603 40.621 39.000 0.030 0.000 1.258 50 F HN -0.139 nan 8.300 nan 0.000 0.484 51 G N -0.944 107.967 108.800 0.184 0.000 2.921 51 G HA2 -0.032 3.928 3.960 0.000 0.000 0.213 51 G HA3 -0.032 3.928 3.960 0.000 0.000 0.213 51 G C -0.175 174.763 174.900 0.063 0.000 1.143 51 G CA 0.003 45.146 45.100 0.071 0.000 0.764 51 G HN 0.541 nan 8.290 nan 0.000 0.542 52 D N 1.372 121.827 120.400 0.092 0.000 2.451 52 D HA 0.318 4.958 4.640 0.000 0.000 0.254 52 D C 0.926 177.241 176.300 0.025 0.000 1.204 52 D CA 0.227 54.245 54.000 0.029 0.000 0.896 52 D CB 1.089 41.875 40.800 -0.024 0.000 1.136 52 D HN 0.089 nan 8.370 nan 0.000 0.499 53 A N 2.974 125.793 122.820 -0.001 0.000 2.564 53 A HA 0.094 4.414 4.320 0.000 0.000 0.279 53 A C 1.641 179.216 177.584 -0.015 0.000 1.232 53 A CA 0.250 52.280 52.037 -0.011 0.000 0.950 53 A CB -0.392 18.593 19.000 -0.026 0.000 1.138 53 A HN 0.607 nan 8.150 nan 0.000 0.526 54 T N -2.548 111.995 114.554 -0.017 0.000 3.052 54 T HA -0.103 4.247 4.350 0.000 0.000 0.270 54 T C 0.775 175.465 174.700 -0.016 0.000 1.147 54 T CA 1.669 63.757 62.100 -0.020 0.000 1.089 54 T CB -0.343 68.508 68.868 -0.028 0.000 0.875 54 T HN 0.377 nan 8.240 nan 0.000 0.541 55 N N 0.072 118.765 118.700 -0.011 0.000 2.527 55 N HA 0.309 5.049 4.740 0.000 0.000 0.279 55 N C 0.634 176.145 175.510 0.002 0.000 1.571 55 N CA 0.590 53.637 53.050 -0.005 0.000 0.858 55 N CB 0.471 38.955 38.487 -0.004 0.000 1.422 55 N HN 0.537 nan 8.380 nan 0.000 0.491 56 G N 0.550 109.346 108.800 -0.007 0.000 2.591 56 G HA2 -0.426 3.534 3.960 0.000 0.000 0.278 56 G HA3 -0.426 3.534 3.960 0.000 0.000 0.278 56 G C 1.694 176.592 174.900 -0.004 0.000 1.293 56 G CA 0.445 45.536 45.100 -0.015 0.000 0.930 56 G HN 1.108 nan 8.290 nan 0.000 0.562 57 C N -1.391 117.900 119.300 -0.015 0.000 2.366 57 C HA -0.175 4.285 4.460 0.000 0.000 0.271 57 C C 2.863 177.922 174.990 0.115 0.000 1.152 57 C CA 2.896 61.926 59.018 0.020 0.000 1.809 57 C CB -1.876 25.901 27.740 0.060 0.000 2.107 57 C HN 1.286 nan 8.230 nan 0.000 0.455 58 V N 2.748 122.715 119.914 0.089 0.000 2.287 58 V HA -0.204 3.916 4.120 0.000 0.000 0.248 58 V C 3.081 179.241 176.094 0.110 0.000 1.053 58 V CA 2.871 65.230 62.300 0.097 0.000 1.027 58 V CB -1.243 30.614 31.823 0.056 0.000 0.646 58 V HN 0.898 nan 8.190 nan 0.000 0.447 59 S N 0.809 116.553 115.700 0.075 0.000 2.481 59 S HA 0.020 4.490 4.470 0.000 0.000 0.231 59 S C 1.914 176.611 174.600 0.162 0.000 0.996 59 S CA 0.980 59.213 58.200 0.054 0.000 0.942 59 S CB -0.328 62.872 63.200 -0.000 0.000 0.768 59 S HN 0.577 nan 8.310 nan 0.000 0.520 60 A N 1.465 124.419 122.820 0.224 0.000 2.119 60 A HA 0.509 4.829 4.320 0.000 0.000 0.217 60 A C 1.569 179.487 177.584 0.557 0.000 1.153 60 A CA 0.745 52.997 52.037 0.357 0.000 0.692 60 A CB -1.312 17.810 19.000 0.204 0.000 0.799 60 A HN 1.546 nan 8.150 nan 0.000 0.458 61 G N -0.891 108.198 108.800 0.481 0.000 2.693 61 G HA2 -0.137 3.823 3.960 0.000 0.000 0.226 61 G HA3 -0.137 3.823 3.960 0.000 0.000 0.226 61 G C -2.451 172.584 174.900 0.225 0.000 1.354 61 G CA -0.229 45.100 45.100 0.382 0.000 0.873 61 G HN 0.495 nan 8.290 nan 0.000 0.562 62 P HA 0.290 nan 4.420 nan 0.000 0.302 62 P C -0.191 176.835 177.300 -0.457 0.000 1.307 62 P CA -0.511 62.413 63.100 -0.293 0.000 0.754 62 P CB 0.415 31.937 31.700 -0.297 0.000 1.298 63 H N -1.053 117.605 119.070 -0.687 0.000 2.886 63 H HA 0.036 4.592 4.556 0.000 0.000 0.329 63 H C 0.047 175.151 175.328 -0.373 0.000 1.044 63 H CA -0.678 55.014 56.048 -0.594 0.000 1.456 63 H CB -0.182 29.337 29.762 -0.406 0.000 1.464 63 H HN 0.251 nan 8.280 nan 0.000 0.573 64 F N 4.103 123.921 119.950 -0.220 0.000 2.474 64 F HA -0.119 4.408 4.527 0.000 0.000 0.375 64 F C 0.392 176.071 175.800 -0.202 0.000 1.090 64 F CA 0.153 58.018 58.000 -0.226 0.000 1.044 64 F CB -0.426 38.481 39.000 -0.154 0.000 1.018 64 F HN 0.525 nan 8.300 nan 0.000 0.560 65 N N 8.153 126.529 118.700 -0.539 0.000 2.886 65 N HA 0.242 4.982 4.740 0.000 0.000 0.285 65 N C -1.760 173.394 175.510 -0.592 0.000 1.706 65 N CA -1.533 51.207 53.050 -0.518 0.000 0.904 65 N CB 0.657 38.862 38.487 -0.470 0.000 1.224 65 N HN 0.305 nan 8.380 nan 0.000 0.488 66 P HA -0.113 nan 4.420 nan 0.000 0.219 66 P C 0.114 176.976 177.300 -0.730 0.000 1.146 66 P CA 0.976 63.524 63.100 -0.920 0.000 0.808 66 P CB -0.029 30.909 31.700 -1.270 0.000 0.779 67 F N 0.378 120.206 119.950 -0.204 0.000 2.730 67 F HA 0.300 4.827 4.527 0.000 0.000 0.295 67 F C 0.805 176.561 175.800 -0.073 0.000 1.143 67 F CA -0.973 56.962 58.000 -0.109 0.000 1.367 67 F CB -0.758 38.190 39.000 -0.087 0.000 0.970 67 F HN -0.210 nan 8.300 nan 0.000 0.514 68 K N 0.789 121.197 120.400 0.013 0.000 3.540 68 K HA -0.258 4.062 4.320 0.000 0.000 0.274 68 K C -0.053 176.588 176.600 0.067 0.000 0.890 68 K CA 0.661 56.959 56.287 0.018 0.000 0.701 68 K CB -1.230 31.279 32.500 0.014 0.000 1.523 68 K HN 0.436 nan 8.250 nan 0.000 0.450 69 K N -0.017 120.454 120.400 0.119 0.000 2.279 69 K HA 0.403 4.723 4.320 0.000 0.000 0.238 69 K C 0.615 177.309 176.600 0.156 0.000 1.084 69 K CA -0.638 55.716 56.287 0.111 0.000 0.885 69 K CB 1.252 33.805 32.500 0.088 0.000 1.319 69 K HN 0.276 nan 8.250 nan 0.000 0.494 70 T N -1.973 112.595 114.554 0.024 0.000 2.912 70 T HA 0.164 4.514 4.350 0.000 0.000 0.280 70 T C -0.000 174.443 174.700 -0.428 0.000 0.989 70 T CA -0.588 61.481 62.100 -0.051 0.000 0.995 70 T CB 0.840 69.686 68.868 -0.037 0.000 1.077 70 T HN 0.522 nan 8.240 nan 0.000 0.531 71 H N -0.670 118.035 119.070 -0.608 0.000 2.815 71 H HA 0.548 5.104 4.556 0.000 0.000 0.350 71 H C 0.438 175.570 175.328 -0.327 0.000 1.080 71 H CA 1.357 57.003 56.048 -0.670 0.000 1.433 71 H CB -0.094 29.480 29.762 -0.313 0.000 1.432 71 H HN 1.078 nan 8.280 nan 0.000 0.592 72 G N 1.400 109.717 108.800 -0.804 0.000 2.619 72 G HA2 0.590 4.550 3.960 0.000 0.000 0.305 72 G HA3 0.590 4.550 3.960 0.000 0.000 0.305 72 G C -1.486 173.122 174.900 -0.486 0.000 1.330 72 G CA -0.344 44.441 45.100 -0.526 0.000 0.789 72 G HN 0.849 nan 8.290 nan 0.000 0.487 73 A N -0.376 122.285 122.820 -0.266 0.000 2.279 73 A HA 0.785 5.105 4.320 0.000 0.000 0.303 73 A C -1.438 176.064 177.584 -0.136 0.000 1.108 73 A CA -1.290 50.641 52.037 -0.177 0.000 0.830 73 A CB 1.050 19.978 19.000 -0.119 0.000 1.106 73 A HN 0.304 nan 8.150 nan 0.000 0.493 74 P HA -0.166 nan 4.420 nan 0.000 0.219 74 P C 1.652 178.898 177.300 -0.090 0.000 1.146 74 P CA 2.241 65.270 63.100 -0.117 0.000 0.808 74 P CB -0.015 31.568 31.700 -0.196 0.000 0.779 75 T N -3.879 110.625 114.554 -0.084 0.000 2.732 75 T HA -0.072 4.278 4.350 0.000 0.000 0.261 75 T C 0.791 175.456 174.700 -0.058 0.000 1.040 75 T CA 0.634 62.697 62.100 -0.061 0.000 1.145 75 T CB -1.154 67.682 68.868 -0.054 0.000 0.866 75 T HN -0.041 nan 8.240 nan 0.000 0.427 76 D N 1.854 122.210 120.400 -0.072 0.000 2.443 76 D HA 0.053 4.693 4.640 0.000 0.000 0.234 76 D C 1.200 177.461 176.300 -0.065 0.000 1.172 76 D CA 0.198 54.154 54.000 -0.072 0.000 0.878 76 D CB 0.793 41.536 40.800 -0.095 0.000 1.204 76 D HN 0.556 nan 8.370 nan 0.000 0.453 77 E N -0.087 120.078 120.200 -0.058 0.000 2.076 77 E HA -0.036 4.314 4.350 0.000 0.000 0.190 77 E C 0.314 176.879 176.600 -0.057 0.000 0.979 77 E CA 0.514 56.881 56.400 -0.054 0.000 0.807 77 E CB 0.265 29.934 29.700 -0.052 0.000 0.761 77 E HN 0.138 nan 8.360 nan 0.000 0.454 78 V N 3.297 123.172 119.914 -0.064 0.000 2.387 78 V HA 0.144 4.264 4.120 0.000 0.000 0.260 78 V C -0.108 175.926 176.094 -0.100 0.000 1.054 78 V CA 0.219 62.480 62.300 -0.065 0.000 0.967 78 V CB -0.359 31.426 31.823 -0.063 0.000 1.036 78 V HN 0.264 nan 8.190 nan 0.000 0.481 79 R N 2.415 122.869 120.500 -0.077 0.000 2.690 79 R HA 0.500 4.840 4.340 0.000 0.000 0.269 79 R C -1.097 175.205 176.300 0.004 0.000 1.037 79 R CA -1.044 54.981 56.100 -0.125 0.000 0.877 79 R CB 1.203 31.437 30.300 -0.110 0.000 1.255 79 R HN 0.598 nan 8.270 nan 0.000 0.467 80 H N 0.173 119.255 119.070 0.019 0.000 2.707 80 H HA 0.070 4.626 4.556 0.000 0.000 0.359 80 H C 1.495 176.825 175.328 0.004 0.000 1.113 80 H CA -0.255 55.794 56.048 0.002 0.000 1.422 80 H CB 1.820 31.612 29.762 0.051 0.000 1.443 80 H HN 0.538 nan 8.280 nan 0.000 0.591 81 V N 0.828 120.785 119.914 0.072 0.000 2.913 81 V HA -0.029 4.091 4.120 0.000 0.000 0.260 81 V C 1.658 177.849 176.094 0.161 0.000 1.098 81 V CA 1.744 64.101 62.300 0.095 0.000 1.121 81 V CB -0.557 31.276 31.823 0.017 0.000 0.714 81 V HN 0.847 nan 8.190 nan 0.000 0.487 82 G N 0.056 108.959 108.800 0.172 0.000 3.314 82 G HA2 0.124 4.084 3.960 0.000 0.000 0.238 82 G HA3 0.124 4.084 3.960 0.000 0.000 0.238 82 G C -0.131 174.844 174.900 0.125 0.000 1.184 82 G CA -0.108 45.104 45.100 0.188 0.000 0.806 82 G HN 0.512 nan 8.290 nan 0.000 0.536 83 D N 1.030 121.507 120.400 0.129 0.000 2.428 83 D HA 0.260 4.900 4.640 0.000 0.000 0.221 83 D C 1.058 177.411 176.300 0.088 0.000 1.123 83 D CA -0.132 53.947 54.000 0.130 0.000 0.869 83 D CB 1.283 42.110 40.800 0.045 0.000 1.032 83 D HN 0.156 nan 8.370 nan 0.000 0.506 84 M N 0.857 120.531 119.600 0.123 0.000 2.475 84 M HA 0.196 4.676 4.480 0.000 0.000 0.261 84 M C 1.296 177.634 176.300 0.062 0.000 1.177 84 M CA -0.320 55.001 55.300 0.035 0.000 0.979 84 M CB 0.398 33.069 32.600 0.118 0.000 1.482 84 M HN 0.485 nan 8.290 nan 0.000 0.484 85 G N 2.245 111.111 108.800 0.108 0.000 2.583 85 G HA2 -0.262 3.698 3.960 0.000 0.000 0.292 85 G HA3 -0.262 3.698 3.960 0.000 0.000 0.292 85 G C -0.218 174.748 174.900 0.109 0.000 1.203 85 G CA -0.167 44.987 45.100 0.089 0.000 0.987 85 G HN 0.505 nan 8.290 nan 0.000 0.554 86 N N 0.167 118.899 118.700 0.052 0.000 2.319 86 N HA 0.579 5.319 4.740 0.000 0.000 0.305 86 N C -0.159 175.338 175.510 -0.021 0.000 1.103 86 N CA 0.249 53.313 53.050 0.023 0.000 0.815 86 N CB 2.229 40.729 38.487 0.022 0.000 1.288 86 N HN 1.198 nan 8.380 nan 0.000 0.493 87 V N -0.805 119.043 119.914 -0.110 0.000 2.513 87 V HA 0.623 4.743 4.120 0.000 0.000 0.299 87 V C -0.126 175.939 176.094 -0.048 0.000 1.035 87 V CA -0.820 61.393 62.300 -0.145 0.000 0.889 87 V CB 1.250 32.763 31.823 -0.516 0.000 0.988 87 V HN 0.372 nan 8.190 nan 0.000 0.440 88 K N 2.556 122.971 120.400 0.025 0.000 2.118 88 K HA 0.700 5.020 4.320 0.000 0.000 0.264 88 K C 0.251 176.864 176.600 0.021 0.000 1.000 88 K CA -0.011 56.289 56.287 0.022 0.000 0.929 88 K CB 1.337 33.858 32.500 0.034 0.000 1.021 88 K HN 1.109 nan 8.250 nan 0.000 0.463 89 T N -1.796 112.764 114.554 0.010 0.000 2.861 89 T HA 0.413 4.763 4.350 0.000 0.000 0.287 89 T C -0.295 174.410 174.700 0.008 0.000 1.003 89 T CA -1.140 60.965 62.100 0.008 0.000 0.977 89 T CB 1.124 69.991 68.868 -0.001 0.000 0.996 89 T HN 0.565 nan 8.240 nan 0.000 0.448 90 D N 1.755 122.159 120.400 0.007 0.000 2.289 90 D HA 0.033 4.673 4.640 0.000 0.000 0.266 90 D C 1.378 177.680 176.300 0.003 0.000 1.243 90 D CA -0.347 53.656 54.000 0.004 0.000 1.019 90 D CB 0.370 41.171 40.800 0.001 0.000 1.126 90 D HN 0.635 nan 8.370 nan 0.000 0.541 91 E N -0.699 119.502 120.200 0.001 0.000 2.511 91 E HA -0.113 4.237 4.350 0.000 0.000 0.196 91 E C -0.080 176.521 176.600 0.001 0.000 1.066 91 E CA 0.354 56.755 56.400 0.001 0.000 0.871 91 E CB -0.572 29.128 29.700 0.001 0.000 0.863 91 E HN 0.387 nan 8.360 nan 0.000 0.520 92 N N 0.668 119.369 118.700 0.000 0.000 2.234 92 N HA 0.133 4.873 4.740 0.000 0.000 0.227 92 N C 0.693 176.203 175.510 0.000 0.000 1.151 92 N CA 0.521 53.571 53.050 -0.000 0.000 0.865 92 N CB 1.142 39.628 38.487 -0.001 0.000 1.066 92 N HN 0.343 nan 8.380 nan 0.000 0.515 93 G N 0.625 109.425 108.800 0.001 0.000 2.203 93 G HA2 -0.268 3.692 3.960 0.000 0.000 0.263 93 G HA3 -0.268 3.692 3.960 0.000 0.000 0.263 93 G C -0.120 174.780 174.900 -0.001 0.000 1.012 93 G CA 0.310 45.410 45.100 -0.000 0.000 0.749 93 G HN 0.212 nan 8.290 nan 0.000 0.512 94 V N 0.526 120.440 119.914 0.001 0.000 2.370 94 V HA 0.747 4.867 4.120 0.000 0.000 0.283 94 V C 0.619 176.721 176.094 0.013 0.000 1.023 94 V CA -0.242 62.060 62.300 0.004 0.000 0.857 94 V CB 1.568 33.392 31.823 0.001 0.000 0.985 94 V HN 1.015 nan 8.190 nan 0.000 0.443 95 A N 5.357 128.193 122.820 0.027 0.000 2.260 95 A HA 0.760 5.080 4.320 0.000 0.000 0.314 95 A C -0.215 177.447 177.584 0.129 0.000 1.257 95 A CA -0.538 51.547 52.037 0.079 0.000 0.871 95 A CB 0.545 19.569 19.000 0.040 0.000 1.166 95 A HN 0.777 nan 8.150 nan 0.000 0.522 96 K N 2.649 123.079 120.400 0.050 0.000 2.601 96 K HA 0.598 4.918 4.320 0.000 0.000 0.249 96 K C -0.264 176.132 176.600 -0.340 0.000 0.966 96 K CA -0.008 56.193 56.287 -0.144 0.000 0.827 96 K CB 1.545 33.986 32.500 -0.099 0.000 1.178 96 K HN 1.153 nan 8.250 nan 0.000 0.437 97 G N 0.870 109.125 108.800 -0.909 0.000 2.489 97 G HA2 0.507 4.467 3.960 0.000 0.000 0.305 97 G HA3 0.507 4.467 3.960 0.000 0.000 0.305 97 G C -1.566 172.748 174.900 -0.976 0.000 1.311 97 G CA -0.402 44.245 45.100 -0.754 0.000 0.813 97 G HN 0.700 nan 8.290 nan 0.000 0.480 98 S N -1.524 113.928 115.700 -0.413 0.000 2.656 98 S HA 0.937 5.407 4.470 0.000 0.000 0.273 98 S C -1.143 173.466 174.600 0.015 0.000 1.168 98 S CA -0.349 57.669 58.200 -0.303 0.000 0.817 98 S CB 2.112 65.154 63.200 -0.263 0.000 1.146 98 S HN 2.299 nan 8.310 nan 0.000 0.475 99 F N -2.049 117.923 119.950 0.038 0.000 2.842 99 F HA 0.752 5.279 4.527 0.000 0.000 0.319 99 F C -1.863 173.970 175.800 0.054 0.000 1.159 99 F CA -1.142 56.894 58.000 0.060 0.000 0.902 99 F CB 0.645 39.713 39.000 0.113 0.000 1.311 99 F HN 0.729 nan 8.300 nan 0.000 0.453 100 K N 0.730 121.382 120.400 0.419 0.000 2.259 100 K HA 0.612 4.932 4.320 0.000 0.000 0.249 100 K C -1.857 174.960 176.600 0.363 0.000 0.942 100 K CA -0.849 55.612 56.287 0.291 0.000 0.816 100 K CB 2.288 34.881 32.500 0.154 0.000 1.155 100 K HN 0.764 nan 8.250 nan 0.000 0.428 101 D N -0.797 119.781 120.400 0.297 0.000 2.732 101 D HA 0.245 4.885 4.640 0.000 0.000 0.229 101 D C -0.227 176.176 176.300 0.173 0.000 1.152 101 D CA -0.397 53.746 54.000 0.240 0.000 0.854 101 D CB 1.918 42.906 40.800 0.315 0.000 1.590 101 D HN 0.323 nan 8.370 nan 0.000 0.468 102 S N 1.028 116.805 115.700 0.128 0.000 2.502 102 S HA 0.131 4.601 4.470 0.000 0.000 0.215 102 S C 1.598 176.270 174.600 0.120 0.000 1.009 102 S CA -0.138 58.126 58.200 0.106 0.000 0.908 102 S CB 0.175 63.415 63.200 0.067 0.000 0.801 102 S HN 0.463 nan 8.310 nan 0.000 0.505 103 L N 0.847 122.155 121.223 0.142 0.000 2.168 103 L HA 0.308 4.648 4.340 0.000 0.000 0.203 103 L C 0.471 177.472 176.870 0.219 0.000 1.078 103 L CA 0.534 55.484 54.840 0.184 0.000 0.780 103 L CB -0.165 42.000 42.059 0.178 0.000 0.939 103 L HN 0.202 nan 8.230 nan 0.000 0.451 104 I N 1.282 121.987 120.570 0.226 0.000 2.533 104 I HA 0.001 4.171 4.170 0.000 0.000 0.284 104 I C -0.156 176.091 176.117 0.216 0.000 1.109 104 I CA 0.653 62.105 61.300 0.253 0.000 1.412 104 I CB 0.323 38.513 38.000 0.316 0.000 1.396 104 I HN 0.126 nan 8.210 nan 0.000 0.543 105 K N 5.916 126.424 120.400 0.181 0.000 2.469 105 K HA 0.377 4.697 4.320 0.000 0.000 0.254 105 K C -0.493 176.143 176.600 0.060 0.000 0.939 105 K CA -0.878 55.487 56.287 0.129 0.000 0.812 105 K CB 2.306 34.882 32.500 0.127 0.000 1.301 105 K HN 0.263 nan 8.250 nan 0.000 0.433 106 L N 1.954 123.203 121.223 0.043 0.000 2.607 106 L HA 0.347 4.687 4.340 0.000 0.000 0.228 106 L C -0.180 176.688 176.870 -0.003 0.000 1.123 106 L CA 0.627 55.457 54.840 -0.015 0.000 0.890 106 L CB -0.134 41.925 42.059 0.000 0.000 1.103 106 L HN 0.507 nan 8.230 nan 0.000 0.468 107 I N -1.549 119.036 120.570 0.026 0.000 2.769 107 I HA 0.678 4.848 4.170 0.000 0.000 0.298 107 I C 0.489 176.631 176.117 0.041 0.000 1.128 107 I CA -0.770 60.547 61.300 0.027 0.000 1.031 107 I CB 1.879 39.898 38.000 0.033 0.000 1.235 107 I HN 0.068 nan 8.210 nan 0.000 0.423 108 G N 4.910 113.730 108.800 0.034 0.000 2.757 108 G HA2 -0.115 3.845 3.960 0.000 0.000 0.638 108 G HA3 -0.115 3.845 3.960 0.000 0.000 0.638 108 G C -2.138 172.790 174.900 0.046 0.000 1.344 108 G CA -0.458 44.668 45.100 0.044 0.000 0.855 108 G HN 0.525 nan 8.290 nan 0.000 0.537 109 P HA -0.114 nan 4.420 nan 0.000 0.225 109 P C 1.240 178.581 177.300 0.068 0.000 1.141 109 P CA 2.321 65.451 63.100 0.050 0.000 0.774 109 P CB -0.254 31.475 31.700 0.049 0.000 0.760 110 T N -5.496 109.115 114.554 0.096 0.000 3.132 110 T HA 0.162 4.512 4.350 0.000 0.000 0.274 110 T C 0.647 175.465 174.700 0.197 0.000 1.011 110 T CA -0.385 61.823 62.100 0.181 0.000 0.899 110 T CB -0.539 68.395 68.868 0.109 0.000 1.089 110 T HN -0.004 nan 8.240 nan 0.000 0.543 111 S N 1.840 117.577 115.700 0.062 0.000 2.558 111 S HA 0.091 4.561 4.470 0.000 0.000 0.293 111 S C 1.364 175.860 174.600 -0.173 0.000 1.292 111 S CA -0.056 58.127 58.200 -0.027 0.000 1.063 111 S CB 0.357 63.529 63.200 -0.046 0.000 0.831 111 S HN 0.614 nan 8.310 nan 0.000 0.499 112 V N 3.770 123.550 119.914 -0.223 0.000 3.596 112 V HA 0.348 4.468 4.120 0.000 0.000 0.289 112 V C 0.474 176.346 176.094 -0.370 0.000 1.336 112 V CA -0.349 61.706 62.300 -0.408 0.000 1.137 112 V CB -0.359 31.270 31.823 -0.322 0.000 0.966 112 V HN 0.557 nan 8.190 nan 0.000 0.428 113 V N 2.861 122.608 119.914 -0.278 0.000 2.529 113 V HA 0.559 4.679 4.120 0.000 0.000 0.292 113 V C 1.608 177.588 176.094 -0.190 0.000 1.028 113 V CA 1.458 63.619 62.300 -0.231 0.000 1.074 113 V CB -0.094 31.635 31.823 -0.157 0.000 0.958 113 V HN 0.863 nan 8.190 nan 0.000 0.481 114 G N 4.737 113.438 108.800 -0.165 0.000 2.194 114 G HA2 -0.196 3.764 3.960 0.000 0.000 0.236 114 G HA3 -0.196 3.764 3.960 0.000 0.000 0.236 114 G C 0.299 175.135 174.900 -0.107 0.000 0.987 114 G CA 0.000 45.033 45.100 -0.111 0.000 0.635 114 G HN 0.605 nan 8.290 nan 0.000 0.520 115 R N 0.575 120.966 120.500 -0.181 0.000 2.607 115 R HA 0.682 5.022 4.340 0.000 0.000 0.261 115 R C 0.588 176.829 176.300 -0.097 0.000 1.051 115 R CA 0.135 56.135 56.100 -0.166 0.000 1.110 115 R CB 1.167 31.251 30.300 -0.359 0.000 1.158 115 R HN 0.445 nan 8.270 nan 0.000 0.543 116 S N -0.378 115.309 115.700 -0.020 0.000 2.608 116 S HA 0.511 4.981 4.470 0.000 0.000 0.291 116 S C -0.244 174.372 174.600 0.028 0.000 1.146 116 S CA -0.822 57.373 58.200 -0.008 0.000 1.043 116 S CB 1.691 64.876 63.200 -0.025 0.000 1.037 116 S HN 0.217 nan 8.310 nan 0.000 0.520 117 V N 2.205 122.126 119.914 0.012 0.000 2.513 117 V HA 0.739 4.859 4.120 0.000 0.000 0.299 117 V C -0.038 176.048 176.094 -0.013 0.000 1.035 117 V CA -0.438 61.876 62.300 0.023 0.000 0.889 117 V CB 1.291 33.157 31.823 0.073 0.000 0.988 117 V HN 1.035 nan 8.190 nan 0.000 0.440 118 V N 3.884 123.788 119.914 -0.017 0.000 3.007 118 V HA 0.766 4.886 4.120 0.000 0.000 0.311 118 V C -1.050 175.046 176.094 0.003 0.000 1.120 118 V CA -0.808 61.430 62.300 -0.103 0.000 0.980 118 V CB 2.098 33.700 31.823 -0.368 0.000 1.033 118 V HN 0.790 nan 8.190 nan 0.000 0.429 119 I N 2.819 123.355 120.570 -0.057 0.000 2.498 119 I HA 0.599 4.769 4.170 0.000 0.000 0.290 119 I C -0.103 175.938 176.117 -0.127 0.000 1.032 119 I CA -0.397 60.919 61.300 0.026 0.000 1.073 119 I CB 1.459 39.484 38.000 0.042 0.000 1.251 119 I HN 0.863 nan 8.210 nan 0.000 0.426 120 H N 5.024 124.107 119.070 0.022 0.000 2.497 120 H HA 0.393 4.949 4.556 0.000 0.000 0.348 120 H C 0.417 175.759 175.328 0.024 0.000 1.335 120 H CA -0.103 55.968 56.048 0.039 0.000 1.395 120 H CB 1.554 31.360 29.762 0.074 0.000 1.658 120 H HN 0.711 nan 8.280 nan 0.000 0.613 121 A N 0.408 123.336 122.820 0.180 0.000 2.238 121 A HA 0.255 4.575 4.320 0.000 0.000 0.210 121 A C 1.131 178.770 177.584 0.092 0.000 1.179 121 A CA 0.736 52.832 52.037 0.099 0.000 0.827 121 A CB 0.055 19.104 19.000 0.080 0.000 0.856 121 A HN 0.649 nan 8.150 nan 0.000 0.488 122 G N -1.408 107.464 108.800 0.120 0.000 2.816 122 G HA2 0.489 4.449 3.960 0.000 0.000 0.288 122 G HA3 0.489 4.449 3.960 0.000 0.000 0.288 122 G C -0.901 174.041 174.900 0.069 0.000 1.334 122 G CA -0.518 44.629 45.100 0.078 0.000 0.978 122 G HN 0.210 nan 8.290 nan 0.000 0.493 123 Q N 0.075 119.906 119.800 0.051 0.000 2.261 123 Q HA 0.222 4.562 4.340 0.000 0.000 0.252 123 Q C -1.043 174.995 176.000 0.062 0.000 0.915 123 Q CA -0.555 55.277 55.803 0.049 0.000 0.915 123 Q CB 1.200 29.961 28.738 0.039 0.000 1.204 123 Q HN 0.432 nan 8.270 nan 0.000 0.421 124 D N 2.781 123.234 120.400 0.088 0.000 2.343 124 D HA -0.024 4.616 4.640 0.000 0.000 0.255 124 D C 0.004 176.383 176.300 0.131 0.000 1.187 124 D CA -0.263 53.834 54.000 0.160 0.000 0.875 124 D CB 1.011 41.973 40.800 0.270 0.000 1.136 124 D HN 0.646 nan 8.370 nan 0.000 0.469 125 D N 3.951 124.427 120.400 0.126 0.000 2.338 125 D HA -0.085 4.556 4.640 0.000 0.000 0.239 125 D C 1.211 177.547 176.300 0.061 0.000 1.095 125 D CA -0.092 53.955 54.000 0.079 0.000 0.888 125 D CB -0.593 40.244 40.800 0.061 0.000 0.899 125 D HN 0.569 nan 8.370 nan 0.000 0.525 126 L N -1.496 119.771 121.223 0.073 0.000 4.137 126 L HA -0.292 4.048 4.340 0.000 0.000 0.421 126 L C 1.519 178.293 176.870 -0.160 0.000 1.162 126 L CA 0.371 55.154 54.840 -0.094 0.000 0.978 126 L CB -2.191 39.823 42.059 -0.075 0.000 1.957 126 L HN 0.461 nan 8.230 nan 0.000 0.978 127 G N -0.636 108.161 108.800 -0.004 0.000 2.184 127 G HA2 -0.346 3.614 3.960 0.000 0.000 0.264 127 G HA3 -0.346 3.614 3.960 0.000 0.000 0.264 127 G C 0.675 175.562 174.900 -0.021 0.000 0.975 127 G CA 0.675 45.772 45.100 -0.005 0.000 0.642 127 G HN 0.514 nan 8.290 nan 0.000 0.536 128 K N 0.782 121.171 120.400 -0.019 0.000 2.504 128 K HA 0.325 4.645 4.320 0.000 0.000 0.199 128 K C 1.680 178.279 176.600 -0.003 0.000 1.028 128 K CA 0.238 56.514 56.287 -0.017 0.000 1.164 128 K CB 0.304 32.792 32.500 -0.020 0.000 0.877 128 K HN 0.428 nan 8.250 nan 0.000 0.508 129 G N 0.691 109.496 108.800 0.008 0.000 2.532 129 G HA2 0.059 4.019 3.960 0.000 0.000 0.291 129 G HA3 0.059 4.019 3.960 0.000 0.000 0.291 129 G C -0.203 174.700 174.900 0.005 0.000 1.349 129 G CA -0.460 44.647 45.100 0.011 0.000 1.038 129 G HN -0.049 nan 8.290 nan 0.000 0.518 130 D N -0.272 120.131 120.400 0.005 0.000 2.196 130 D HA 0.086 4.726 4.640 0.000 0.000 0.228 130 D C 1.815 178.117 176.300 0.002 0.000 1.028 130 D CA 1.454 55.456 54.000 0.002 0.000 0.924 130 D CB -1.236 39.566 40.800 0.003 0.000 1.025 130 D HN 0.603 nan 8.370 nan 0.000 0.438 131 T N -0.367 114.189 114.554 0.003 0.000 2.816 131 T HA -0.162 4.188 4.350 0.000 0.000 0.342 131 T C 1.083 175.782 174.700 -0.001 0.000 1.066 131 T CA 0.354 62.455 62.100 0.001 0.000 1.130 131 T CB 0.509 69.378 68.868 0.001 0.000 1.074 131 T HN 0.092 nan 8.240 nan 0.000 0.525 132 E N 0.495 120.692 120.200 -0.004 0.000 2.072 132 E HA -0.125 4.225 4.350 0.000 0.000 0.191 132 E C 2.053 178.647 176.600 -0.011 0.000 0.985 132 E CA 1.428 57.824 56.400 -0.007 0.000 0.801 132 E CB -0.318 29.377 29.700 -0.008 0.000 0.750 132 E HN 0.847 nan 8.360 nan 0.000 0.452 133 E N 0.166 120.358 120.200 -0.014 0.000 2.086 133 E HA -0.275 4.075 4.350 0.000 0.000 0.205 133 E C 1.990 178.574 176.600 -0.027 0.000 1.027 133 E CA 1.879 58.264 56.400 -0.026 0.000 0.830 133 E CB -0.900 28.791 29.700 -0.016 0.000 0.751 133 E HN 0.181 nan 8.360 nan 0.000 0.456 134 S N -0.983 114.717 115.700 0.000 0.000 2.402 134 S HA -0.111 4.359 4.470 0.000 0.000 0.233 134 S C 1.662 176.302 174.600 0.068 0.000 1.030 134 S CA 1.282 59.502 58.200 0.034 0.000 1.003 134 S CB -0.294 62.927 63.200 0.034 0.000 0.813 134 S HN 0.392 nan 8.310 nan 0.000 0.477 135 L N 0.314 121.555 121.223 0.030 0.000 2.612 135 L HA 0.229 4.569 4.340 0.000 0.000 0.230 135 L C 2.128 179.018 176.870 0.033 0.000 1.140 135 L CA 0.295 55.157 54.840 0.036 0.000 0.896 135 L CB -0.095 41.968 42.059 0.007 0.000 1.065 135 L HN 0.277 nan 8.230 nan 0.000 0.447 136 K N -0.185 120.195 120.400 -0.032 0.000 2.378 136 K HA 0.021 4.341 4.320 0.000 0.000 0.222 136 K C 1.839 178.206 176.600 -0.389 0.000 1.178 136 K CA 1.260 57.482 56.287 -0.108 0.000 0.827 136 K CB 0.274 32.700 32.500 -0.123 0.000 1.412 136 K HN 0.167 nan 8.250 nan 0.000 0.443 137 T N -3.473 110.821 114.554 -0.434 0.000 3.000 137 T HA 0.237 4.587 4.350 0.000 0.000 0.248 137 T C 1.237 175.595 174.700 -0.570 0.000 1.034 137 T CA 0.804 62.553 62.100 -0.584 0.000 1.060 137 T CB 0.709 69.413 68.868 -0.274 0.000 0.983 137 T HN 0.472 nan 8.240 nan 0.000 0.482 138 G N 2.352 110.979 108.800 -0.288 0.000 2.141 138 G HA2 -0.286 3.674 3.960 0.000 0.000 0.242 138 G HA3 -0.286 3.674 3.960 0.000 0.000 0.242 138 G C 0.319 175.241 174.900 0.037 0.000 0.982 138 G CA 0.006 45.124 45.100 0.030 0.000 0.662 138 G HN 0.604 nan 8.290 nan 0.000 0.527 139 N N -1.977 116.710 118.700 -0.021 0.000 2.754 139 N HA -0.239 4.501 4.740 0.000 0.000 0.248 139 N C 1.256 176.769 175.510 0.005 0.000 1.093 139 N CA 1.457 54.508 53.050 0.001 0.000 0.699 139 N CB -1.395 37.104 38.487 0.020 0.000 1.016 139 N HN 1.626 nan 8.380 nan 0.000 0.552 140 A N -0.179 122.611 122.820 -0.050 0.000 2.238 140 A HA 0.457 4.777 4.320 0.000 0.000 0.208 140 A C 1.600 179.193 177.584 0.016 0.000 1.177 140 A CA 1.365 53.355 52.037 -0.079 0.000 0.804 140 A CB -0.255 18.538 19.000 -0.345 0.000 0.823 140 A HN 1.133 nan 8.150 nan 0.000 0.482 141 G N -0.281 108.550 108.800 0.053 0.000 2.575 141 G HA2 -0.219 3.741 3.960 0.000 0.000 0.267 141 G HA3 -0.219 3.741 3.960 0.000 0.000 0.267 141 G C -2.313 172.732 174.900 0.241 0.000 1.264 141 G CA -0.237 44.936 45.100 0.121 0.000 0.935 141 G HN 0.404 nan 8.290 nan 0.000 0.568 142 P HA 0.217 nan 4.420 nan 0.000 0.270 142 P C -0.145 177.272 177.300 0.194 0.000 1.216 142 P CA 0.504 63.703 63.100 0.165 0.000 0.788 142 P CB 0.208 31.964 31.700 0.093 0.000 0.883 143 R N 2.112 122.644 120.500 0.053 0.000 2.415 143 R HA 0.264 4.604 4.340 0.000 0.000 0.292 143 R C -2.345 173.898 176.300 -0.095 0.000 1.295 143 R CA -1.767 54.257 56.100 -0.126 0.000 1.137 143 R CB 0.432 30.507 30.300 -0.374 0.000 1.135 143 R HN 0.290 nan 8.270 nan 0.000 0.560 144 P HA -0.058 nan 4.420 nan 0.000 0.223 144 P C -0.224 177.049 177.300 -0.046 0.000 1.144 144 P CA 0.934 64.013 63.100 -0.035 0.000 0.783 144 P CB 0.400 32.092 31.700 -0.013 0.000 0.771 145 A N -1.224 121.554 122.820 -0.070 0.000 2.582 145 A HA 0.558 4.878 4.320 0.000 0.000 0.297 145 A C -0.521 177.018 177.584 -0.074 0.000 1.059 145 A CA -0.260 51.744 52.037 -0.056 0.000 0.705 145 A CB 0.539 19.523 19.000 -0.026 0.000 1.279 145 A HN 0.342 nan 8.150 nan 0.000 0.404 146 C N -0.312 118.948 119.300 -0.066 0.000 3.311 146 C HA 1.093 5.553 4.460 0.000 0.000 0.366 146 C C 0.278 175.250 174.990 -0.030 0.000 1.694 146 C CA -0.121 58.853 59.018 -0.072 0.000 1.244 146 C CB 1.186 28.834 27.740 -0.153 0.000 2.038 146 C HN 2.685 nan 8.230 nan 0.000 0.436 147 G N -0.567 108.218 108.800 -0.025 0.000 2.519 147 G HA2 0.561 4.521 3.960 0.000 0.000 0.292 147 G HA3 0.561 4.521 3.960 0.000 0.000 0.292 147 G C -1.990 172.907 174.900 -0.005 0.000 1.507 147 G CA -0.267 44.832 45.100 -0.002 0.000 0.806 147 G HN 1.267 nan 8.290 nan 0.000 0.523 148 V N 1.423 121.331 119.914 -0.009 0.000 2.509 148 V HA 0.383 4.503 4.120 0.000 0.000 0.284 148 V C 0.609 176.682 176.094 -0.035 0.000 1.047 148 V CA -0.544 61.740 62.300 -0.027 0.000 0.952 148 V CB 1.450 33.258 31.823 -0.026 0.000 0.988 148 V HN 0.576 nan 8.190 nan 0.000 0.469 149 I N 4.444 124.961 120.570 -0.089 0.000 2.436 149 I HA 0.404 4.574 4.170 0.000 0.000 0.289 149 I C 0.916 176.956 176.117 -0.127 0.000 1.083 149 I CA 0.543 61.751 61.300 -0.152 0.000 1.372 149 I CB 0.596 38.378 38.000 -0.364 0.000 1.408 149 I HN 0.732 nan 8.210 nan 0.000 0.516 150 G N 6.591 115.346 108.800 -0.075 0.000 2.481 150 G HA2 0.580 4.540 3.960 0.000 0.000 0.315 150 G HA3 0.580 4.540 3.960 0.000 0.000 0.315 150 G C -0.715 174.161 174.900 -0.040 0.000 1.231 150 G CA -0.714 44.353 45.100 -0.054 0.000 0.968 150 G HN 0.197 nan 8.290 nan 0.000 0.482 151 L N 0.796 121.997 121.223 -0.037 0.000 2.483 151 L HA 0.575 4.915 4.340 0.000 0.000 0.276 151 L C 1.066 177.935 176.870 -0.002 0.000 1.213 151 L CA 0.451 55.278 54.840 -0.021 0.000 0.843 151 L CB 0.794 42.841 42.059 -0.020 0.000 1.107 151 L HN 0.690 nan 8.230 nan 0.000 0.487 152 T N 1.738 116.298 114.554 0.009 0.000 2.653 152 T HA 0.596 4.946 4.350 0.000 0.000 0.306 152 T C -1.099 173.612 174.700 0.018 0.000 1.426 152 T CA -0.186 61.924 62.100 0.016 0.000 1.008 152 T CB 1.163 70.047 68.868 0.026 0.000 1.692 152 T HN 0.858 nan 8.240 nan 0.000 0.483 153 N N 0.000 118.711 118.700 0.018 0.000 1.763 153 N HA 0.000 4.740 4.740 0.000 0.000 0.220 153 N CA 0.000 53.060 53.050 0.016 0.000 0.885 153 N CB 0.000 38.497 38.487 0.016 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667