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 3ofb_1_G DATA FIRST_RESID 2 DATA SEQUENCE RRRVIGQRKI LPDPKFGSEL LAKFVNILMV DGKKSTAESI VYSALETLAQ DATA SEQUENCE RSGKSELEAF EVALENVRPT VEVKSRRVGG STYQVPVEVR PVRRNALAMR DATA SEQUENCE WIVEAARKRG DKSMALRLAN ELSDAAENKG TAVKKREDVH RMAEANKAFA 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.301 176.300 0.002 0.000 0.893 2 R CA 0.000 56.102 56.100 0.003 0.000 0.921 2 R CB 0.000 30.302 30.300 0.003 0.000 0.687 3 R N 1.296 121.797 120.500 0.002 0.000 2.170 3 R HA -0.079 4.261 4.340 0.000 0.000 0.242 3 R C 1.140 177.441 176.300 0.002 0.000 1.145 3 R CA 1.313 57.414 56.100 0.002 0.000 0.984 3 R CB -0.561 29.740 30.300 0.002 0.000 0.869 3 R HN 0.042 nan 8.270 nan 0.000 0.455 4 R N 1.648 122.149 120.500 0.002 0.000 2.583 4 R HA 0.170 4.510 4.340 0.000 0.000 0.268 4 R C -0.575 175.726 176.300 0.002 0.000 1.101 4 R CA -0.145 55.956 56.100 0.002 0.000 1.180 4 R CB 1.110 31.411 30.300 0.002 0.000 1.128 4 R HN 0.057 nan 8.270 nan 0.000 0.568 5 V N 2.367 122.282 119.914 0.002 0.000 2.666 5 V HA 0.289 4.409 4.120 0.000 0.000 0.269 5 V C 0.182 176.277 176.094 0.002 0.000 0.926 5 V CA -0.883 61.419 62.300 0.002 0.000 1.035 5 V CB -0.340 31.484 31.823 0.002 0.000 1.099 5 V HN 0.804 nan 8.190 nan 0.000 0.519 6 I N 1.132 121.703 120.570 0.003 0.000 2.692 6 I HA 0.622 4.792 4.170 0.000 0.000 0.284 6 I C 1.383 177.502 176.117 0.003 0.000 1.159 6 I CA 0.783 62.085 61.300 0.003 0.000 1.423 6 I CB 1.476 39.477 38.000 0.003 0.000 1.380 6 I HN 0.386 nan 8.210 nan 0.000 0.580 7 G N 4.747 113.549 108.800 0.003 0.000 2.496 7 G HA2 0.036 3.996 3.960 0.000 0.000 0.214 7 G HA3 0.036 3.996 3.960 0.000 0.000 0.214 7 G C 0.513 175.415 174.900 0.005 0.000 1.234 7 G CA 0.650 45.752 45.100 0.004 0.000 0.807 7 G HN 0.714 nan 8.290 nan 0.000 0.543 8 Q N -1.936 117.867 119.800 0.004 0.000 2.944 8 Q HA 0.200 4.540 4.340 0.000 0.000 0.328 8 Q C -0.557 175.445 176.000 0.004 0.000 0.810 8 Q CA -0.621 55.184 55.803 0.005 0.000 0.847 8 Q CB 0.899 29.641 28.738 0.006 0.000 1.408 8 Q HN 0.530 nan 8.270 nan 0.000 0.484 9 R N 0.155 120.657 120.500 0.004 0.000 2.583 9 R HA 0.731 5.071 4.340 0.000 0.000 0.212 9 R C -0.696 175.606 176.300 0.005 0.000 1.350 9 R CA -0.433 55.669 56.100 0.004 0.000 0.985 9 R CB 0.266 30.568 30.300 0.003 0.000 2.068 9 R HN 0.435 nan 8.270 nan 0.000 0.516 10 K N 0.707 121.109 120.400 0.004 0.000 2.709 10 K HA 0.260 4.580 4.320 0.000 0.000 0.288 10 K C -0.391 176.213 176.600 0.005 0.000 1.362 10 K CA -0.184 56.106 56.287 0.005 0.000 1.002 10 K CB -0.351 32.152 32.500 0.004 0.000 1.407 10 K HN 0.701 nan 8.250 nan 0.000 0.526 11 I N 0.091 120.665 120.570 0.007 0.000 2.823 11 I HA 0.473 4.643 4.170 0.000 0.000 0.290 11 I C 0.267 176.389 176.117 0.008 0.000 1.091 11 I CA -1.154 60.150 61.300 0.007 0.000 1.365 11 I CB 0.621 38.626 38.000 0.008 0.000 1.427 11 I HN 0.399 nan 8.210 nan 0.000 0.583 12 L N 3.749 124.976 121.223 0.007 0.000 2.395 12 L HA 0.646 4.986 4.340 0.000 0.000 0.269 12 L C -2.383 174.495 176.870 0.013 0.000 1.133 12 L CA -1.812 53.032 54.840 0.008 0.000 0.812 12 L CB -0.981 41.080 42.059 0.004 0.000 1.125 12 L HN 0.558 nan 8.230 nan 0.000 0.452 13 P HA 0.008 nan 4.420 nan 0.000 0.285 13 P C -0.542 176.778 177.300 0.033 0.000 1.282 13 P CA -0.340 62.778 63.100 0.029 0.000 0.778 13 P CB 0.430 32.145 31.700 0.025 0.000 1.222 14 D N -0.087 120.349 120.400 0.059 0.000 2.382 14 D HA 0.027 4.667 4.640 0.000 0.000 0.245 14 D C -1.173 175.155 176.300 0.047 0.000 1.120 14 D CA -1.641 52.395 54.000 0.060 0.000 0.890 14 D CB 0.653 41.534 40.800 0.134 0.000 1.201 14 D HN 0.095 nan 8.370 nan 0.000 0.433 15 P HA -0.162 nan 4.420 nan 0.000 0.214 15 P C 0.919 178.240 177.300 0.034 0.000 1.163 15 P CA 1.395 64.501 63.100 0.010 0.000 0.889 15 P CB 0.487 32.176 31.700 -0.019 0.000 0.790 16 K N -2.445 117.997 120.400 0.069 0.000 2.287 16 K HA 0.101 4.421 4.320 0.000 0.000 0.199 16 K C 2.163 178.860 176.600 0.161 0.000 1.061 16 K CA 0.293 56.648 56.287 0.113 0.000 0.976 16 K CB -0.356 32.239 32.500 0.157 0.000 0.898 16 K HN 0.095 nan 8.250 nan 0.000 0.492 17 F N 1.074 121.073 119.950 0.082 0.000 2.164 17 F HA 0.152 4.679 4.527 0.000 0.000 0.287 17 F C 0.661 176.477 175.800 0.027 0.000 1.086 17 F CA 1.600 59.647 58.000 0.078 0.000 1.249 17 F CB 0.463 39.546 39.000 0.140 0.000 1.059 17 F HN 0.195 nan 8.300 nan 0.000 0.490 18 G N 1.372 110.321 108.800 0.249 0.000 2.919 18 G HA2 -0.017 3.943 3.960 0.000 0.000 0.225 18 G HA3 -0.017 3.943 3.960 0.000 0.000 0.225 18 G C -0.576 174.461 174.900 0.228 0.000 1.117 18 G CA 0.111 45.273 45.100 0.104 0.000 1.033 18 G HN 0.559 nan 8.290 nan 0.000 0.532 19 S N -0.500 115.373 115.700 0.287 0.000 2.473 19 S HA 0.647 5.117 4.470 0.000 0.000 0.307 19 S C 1.309 175.960 174.600 0.084 0.000 1.094 19 S CA -0.329 57.995 58.200 0.206 0.000 1.070 19 S CB 1.206 64.471 63.200 0.109 0.000 1.019 19 S HN 0.277 nan 8.310 nan 0.000 0.480 20 E N 3.665 123.900 120.200 0.059 0.000 2.015 20 E HA -0.070 4.280 4.350 0.000 0.000 0.191 20 E C 1.836 178.458 176.600 0.035 0.000 0.991 20 E CA 1.213 57.637 56.400 0.039 0.000 0.802 20 E CB -0.487 29.232 29.700 0.032 0.000 0.759 20 E HN 0.644 nan 8.360 nan 0.000 0.447 21 L N 0.929 122.164 121.223 0.021 0.000 2.017 21 L HA -0.143 4.197 4.340 0.000 0.000 0.208 21 L C 2.675 179.593 176.870 0.079 0.000 1.073 21 L CA 1.117 55.981 54.840 0.040 0.000 0.745 21 L CB -0.804 41.263 42.059 0.012 0.000 0.894 21 L HN 0.105 nan 8.230 nan 0.000 0.432 22 L N -0.654 120.563 121.223 -0.011 0.000 2.127 22 L HA -0.202 4.138 4.340 0.000 0.000 0.211 22 L C 2.549 179.482 176.870 0.105 0.000 1.089 22 L CA 1.353 56.221 54.840 0.048 0.000 0.757 22 L CB -0.330 41.650 42.059 -0.132 0.000 0.899 22 L HN 0.256 nan 8.230 nan 0.000 0.434 23 A N -0.263 122.593 122.820 0.061 0.000 1.978 23 A HA -0.284 4.036 4.320 0.000 0.000 0.220 23 A C 2.383 179.997 177.584 0.049 0.000 1.170 23 A CA 2.167 54.232 52.037 0.047 0.000 0.636 23 A CB -0.406 18.616 19.000 0.038 0.000 0.810 23 A HN 0.523 nan 8.150 nan 0.000 0.448 24 K N -2.514 117.929 120.400 0.072 0.000 2.354 24 K HA 0.194 4.514 4.320 0.000 0.000 0.194 24 K C 1.322 177.969 176.600 0.077 0.000 1.038 24 K CA 0.019 56.339 56.287 0.054 0.000 1.052 24 K CB -0.016 32.510 32.500 0.043 0.000 0.861 24 K HN 0.382 nan 8.250 nan 0.000 0.535 25 F N 1.040 120.981 119.950 -0.014 0.000 2.206 25 F HA -0.134 4.393 4.527 0.000 0.000 0.298 25 F C 1.599 177.398 175.800 -0.002 0.000 1.090 25 F CA 1.148 59.152 58.000 0.006 0.000 1.323 25 F CB 0.094 39.108 39.000 0.023 0.000 1.028 25 F HN -0.123 nan 8.300 nan 0.000 0.492 26 V N -1.146 118.815 119.914 0.079 0.000 2.453 26 V HA -0.188 3.932 4.120 0.000 0.000 0.247 26 V C 1.869 177.909 176.094 -0.090 0.000 1.048 26 V CA 2.094 64.382 62.300 -0.020 0.000 1.049 26 V CB -1.159 30.673 31.823 0.014 0.000 0.672 26 V HN 0.248 nan 8.190 nan 0.000 0.457 27 N N 0.811 119.472 118.700 -0.065 0.000 2.216 27 N HA 0.035 4.775 4.740 0.000 0.000 0.183 27 N C 1.758 177.204 175.510 -0.106 0.000 1.017 27 N CA 1.499 54.508 53.050 -0.068 0.000 0.861 27 N CB -0.417 38.047 38.487 -0.038 0.000 0.986 27 N HN 0.364 nan 8.380 nan 0.000 0.428 28 I N 0.734 121.214 120.570 -0.149 0.000 2.151 28 I HA -0.239 3.931 4.170 0.000 0.000 0.243 28 I C 1.982 177.973 176.117 -0.210 0.000 1.080 28 I CA 0.873 62.060 61.300 -0.188 0.000 1.339 28 I CB -0.926 36.918 38.000 -0.259 0.000 1.039 28 I HN 0.165 nan 8.210 nan 0.000 0.409 29 L N 0.098 121.150 121.223 -0.286 0.000 1.855 29 L HA -0.120 4.220 4.340 0.000 0.000 0.232 29 L C 1.533 178.328 176.870 -0.124 0.000 1.090 29 L CA 1.316 56.028 54.840 -0.213 0.000 0.843 29 L CB -0.462 41.462 42.059 -0.225 0.000 0.895 29 L HN 0.258 nan 8.230 nan 0.000 0.431 30 M N -2.096 117.444 119.600 -0.099 0.000 7.319 30 M HA -0.262 4.218 4.480 0.000 0.000 0.269 30 M C -0.233 176.037 176.300 -0.050 0.000 0.480 30 M CA 1.697 56.959 55.300 -0.064 0.000 1.311 30 M CB -0.900 31.664 32.600 -0.059 0.000 0.421 30 M HN 0.494 nan 8.290 nan 0.000 0.238 31 V N -0.306 119.586 119.914 -0.037 0.000 2.647 31 V HA 0.068 4.188 4.120 0.000 0.000 0.288 31 V C -1.348 174.734 176.094 -0.021 0.000 1.865 31 V CA 0.468 62.752 62.300 -0.027 0.000 0.841 31 V CB 1.436 33.245 31.823 -0.024 0.000 1.332 31 V HN 1.084 nan 8.190 nan 0.000 0.358 32 D N 2.363 122.754 120.400 -0.016 0.000 2.860 32 D HA -0.133 4.507 4.640 0.000 0.000 0.229 32 D C 1.019 177.311 176.300 -0.014 0.000 1.169 32 D CA 2.499 56.491 54.000 -0.013 0.000 0.737 32 D CB -1.307 39.486 40.800 -0.011 0.000 1.080 32 D HN 2.122 nan 8.370 nan 0.000 0.424 33 G N -0.099 108.692 108.800 -0.016 0.000 2.416 33 G HA2 -0.407 3.553 3.960 0.000 0.000 0.301 33 G HA3 -0.407 3.553 3.960 0.000 0.000 0.301 33 G C 0.196 175.086 174.900 -0.016 0.000 0.985 33 G CA 0.832 45.923 45.100 -0.016 0.000 0.934 33 G HN 0.488 nan 8.290 nan 0.000 0.513 34 K N -0.038 120.351 120.400 -0.018 0.000 2.459 34 K HA 0.247 4.567 4.320 0.000 0.000 0.218 34 K C 0.460 177.047 176.600 -0.022 0.000 1.067 34 K CA -0.494 55.783 56.287 -0.017 0.000 1.045 34 K CB 0.873 33.364 32.500 -0.015 0.000 1.623 34 K HN 0.221 nan 8.250 nan 0.000 0.509 35 K N 1.779 122.166 120.400 -0.023 0.000 2.110 35 K HA 0.043 4.363 4.320 0.000 0.000 0.260 35 K C 0.217 176.801 176.600 -0.027 0.000 1.126 35 K CA 0.146 56.416 56.287 -0.028 0.000 1.005 35 K CB 0.176 32.660 32.500 -0.027 0.000 1.336 35 K HN 0.426 nan 8.250 nan 0.000 0.369 36 S N 1.054 116.738 115.700 -0.027 0.000 3.294 36 S HA -0.050 4.420 4.470 0.000 0.000 0.195 36 S C 0.901 175.488 174.600 -0.023 0.000 0.943 36 S CA 0.020 58.204 58.200 -0.026 0.000 1.266 36 S CB -0.020 63.169 63.200 -0.019 0.000 1.152 36 S HN 0.513 nan 8.310 nan 0.000 0.386 37 T N 2.049 116.593 114.554 -0.017 0.000 3.118 37 T HA 0.373 4.723 4.350 0.000 0.000 0.260 37 T C 1.589 176.281 174.700 -0.014 0.000 1.139 37 T CA 0.946 63.039 62.100 -0.011 0.000 1.085 37 T CB 0.040 68.903 68.868 -0.008 0.000 0.934 37 T HN 0.525 nan 8.240 nan 0.000 0.518 38 A N 1.698 124.504 122.820 -0.023 0.000 2.021 38 A HA 0.086 4.407 4.320 0.000 0.000 0.216 38 A C 1.953 179.523 177.584 -0.023 0.000 1.163 38 A CA 0.500 52.519 52.037 -0.030 0.000 0.676 38 A CB -0.045 18.928 19.000 -0.046 0.000 0.818 38 A HN 0.479 nan 8.150 nan 0.000 0.453 39 E N -0.052 120.127 120.200 -0.035 0.000 2.474 39 E HA 0.087 4.437 4.350 0.000 0.000 0.195 39 E C 1.246 177.824 176.600 -0.037 0.000 1.039 39 E CA 0.254 56.619 56.400 -0.059 0.000 0.881 39 E CB 0.261 29.898 29.700 -0.106 0.000 0.970 39 E HN 0.467 nan 8.360 nan 0.000 0.486 40 S N 0.772 116.466 115.700 -0.010 0.000 2.470 40 S HA 0.085 4.555 4.470 0.000 0.000 0.225 40 S C 1.575 176.195 174.600 0.033 0.000 1.006 40 S CA 0.455 58.661 58.200 0.011 0.000 0.934 40 S CB 0.158 63.362 63.200 0.007 0.000 0.778 40 S HN 0.254 nan 8.310 nan 0.000 0.517 41 I N 1.526 122.117 120.570 0.035 0.000 3.891 41 I HA 0.213 4.383 4.170 0.000 0.000 0.331 41 I C -0.610 175.565 176.117 0.096 0.000 1.406 41 I CA 0.049 61.383 61.300 0.057 0.000 1.139 41 I CB 0.251 38.276 38.000 0.042 0.000 1.056 41 I HN -0.015 nan 8.210 nan 0.000 0.399 42 V N -0.252 119.720 119.914 0.097 0.000 2.823 42 V HA 0.348 4.468 4.120 0.000 0.000 0.312 42 V C 0.217 176.458 176.094 0.244 0.000 1.072 42 V CA -0.433 61.961 62.300 0.157 0.000 0.937 42 V CB 1.658 33.541 31.823 0.100 0.000 1.013 42 V HN 0.407 nan 8.190 nan 0.000 0.430 43 Y N 1.330 121.632 120.300 0.004 0.000 4.929 43 Y HA -0.333 4.217 4.550 0.000 0.000 0.253 43 Y C 1.806 177.709 175.900 0.006 0.000 0.946 43 Y CA 0.971 59.067 58.100 -0.007 0.000 1.905 43 Y CB -1.149 37.308 38.460 -0.004 0.000 1.400 43 Y HN 0.681 nan 8.280 nan 0.000 0.531 44 S N -1.147 114.650 115.700 0.161 0.000 2.769 44 S HA 0.447 4.917 4.470 0.000 0.000 0.258 44 S C 1.312 175.957 174.600 0.074 0.000 1.080 44 S CA 0.398 58.654 58.200 0.094 0.000 0.943 44 S CB 0.253 63.502 63.200 0.081 0.000 0.893 44 S HN 0.384 nan 8.310 nan 0.000 0.490 45 A N 0.912 123.787 122.820 0.092 0.000 2.379 45 A HA 0.486 4.806 4.320 0.000 0.000 0.236 45 A C 1.297 178.936 177.584 0.092 0.000 1.272 45 A CA 0.044 52.132 52.037 0.084 0.000 0.886 45 A CB -0.217 18.839 19.000 0.094 0.000 0.962 45 A HN 0.503 nan 8.150 nan 0.000 0.504 46 L N -1.772 119.501 121.223 0.083 0.000 2.672 46 L HA 0.340 4.680 4.340 0.000 0.000 0.236 46 L C 0.915 177.791 176.870 0.010 0.000 1.092 46 L CA 0.984 55.858 54.840 0.055 0.000 0.887 46 L CB 0.152 42.236 42.059 0.041 0.000 1.168 46 L HN 0.178 nan 8.230 nan 0.000 0.502 47 E N -0.376 119.830 120.200 0.009 0.000 2.476 47 E HA 0.135 4.485 4.350 0.000 0.000 0.191 47 E C 0.206 176.809 176.600 0.005 0.000 1.064 47 E CA 0.416 56.811 56.400 -0.008 0.000 0.866 47 E CB 0.022 29.717 29.700 -0.009 0.000 0.952 47 E HN 0.437 nan 8.360 nan 0.000 0.492 48 T N 0.368 114.932 114.554 0.017 0.000 3.339 48 T HA 0.208 4.558 4.350 0.000 0.000 0.292 48 T C 0.767 175.478 174.700 0.019 0.000 1.012 48 T CA -0.251 61.859 62.100 0.017 0.000 0.937 48 T CB 0.358 69.239 68.868 0.022 0.000 1.164 48 T HN 0.036 nan 8.240 nan 0.000 0.509 49 L N -0.021 121.213 121.223 0.018 0.000 3.515 49 L HA 0.541 4.881 4.340 0.000 0.000 0.322 49 L C 1.614 178.491 176.870 0.012 0.000 1.225 49 L CA 0.392 55.243 54.840 0.019 0.000 1.104 49 L CB -0.286 41.793 42.059 0.033 0.000 1.506 49 L HN 0.238 nan 8.230 nan 0.000 0.624 50 A N 0.485 123.307 122.820 0.003 0.000 1.903 50 A HA -0.144 4.176 4.320 0.000 0.000 0.213 50 A C 1.899 179.480 177.584 -0.005 0.000 1.185 50 A CA 1.389 53.423 52.037 -0.006 0.000 0.628 50 A CB -0.114 18.874 19.000 -0.021 0.000 0.830 50 A HN 0.643 nan 8.150 nan 0.000 0.446 51 Q N -1.096 118.702 119.800 -0.004 0.000 2.392 51 Q HA 0.171 4.511 4.340 0.000 0.000 0.219 51 Q C 1.671 177.671 176.000 -0.000 0.000 0.895 51 Q CA -0.155 55.646 55.803 -0.003 0.000 0.929 51 Q CB 0.005 28.741 28.738 -0.004 0.000 1.077 51 Q HN 0.534 nan 8.270 nan 0.000 0.532 52 R N 0.856 121.357 120.500 0.002 0.000 0.820 52 R HA 0.056 4.396 4.340 0.000 0.000 0.062 52 R C 1.831 178.132 176.300 0.002 0.000 0.487 52 R CA 1.151 57.253 56.100 0.003 0.000 2.109 52 R CB -0.662 29.640 30.300 0.005 0.000 0.493 52 R HN 0.070 nan 8.270 nan 0.000 0.791 53 S N 0.082 115.783 115.700 0.002 0.000 2.650 53 S HA 0.115 4.585 4.470 0.000 0.000 0.219 53 S C 0.254 174.855 174.600 0.001 0.000 0.960 53 S CA 0.036 58.237 58.200 0.001 0.000 0.925 53 S CB -0.339 62.860 63.200 -0.001 0.000 0.775 53 S HN 0.501 nan 8.310 nan 0.000 0.525 54 G N 0.700 109.502 108.800 0.003 0.000 2.410 54 G HA2 0.570 4.530 3.960 0.000 0.000 0.330 54 G HA3 0.570 4.530 3.960 0.000 0.000 0.330 54 G C -1.226 173.675 174.900 0.003 0.000 1.142 54 G CA -0.858 44.245 45.100 0.005 0.000 0.902 54 G HN 0.295 nan 8.290 nan 0.000 0.491 55 K N 1.297 121.699 120.400 0.004 0.000 2.533 55 K HA 0.610 4.930 4.320 0.000 0.000 0.207 55 K C 0.225 176.826 176.600 0.001 0.000 1.052 55 K CA -0.329 55.959 56.287 0.002 0.000 1.030 55 K CB 0.947 33.449 32.500 0.003 0.000 1.522 55 K HN 0.712 nan 8.250 nan 0.000 0.543 56 S N 0.841 116.539 115.700 -0.003 0.000 3.756 56 S HA -0.212 4.258 4.470 0.000 0.000 0.640 56 S C 0.159 174.752 174.600 -0.011 0.000 2.059 56 S CA 0.485 58.680 58.200 -0.007 0.000 2.224 56 S CB -0.235 62.963 63.200 -0.004 0.000 0.327 56 S HN 0.689 nan 8.310 nan 0.000 1.789 57 E N 0.580 120.770 120.200 -0.017 0.000 2.496 57 E HA 0.281 4.631 4.350 0.000 0.000 0.200 57 E C 0.892 177.483 176.600 -0.015 0.000 1.016 57 E CA 0.238 56.620 56.400 -0.031 0.000 0.962 57 E CB -0.011 29.656 29.700 -0.055 0.000 1.071 57 E HN 0.493 nan 8.360 nan 0.000 0.457 58 L N -1.063 120.160 121.223 -0.000 0.000 2.675 58 L HA 0.188 4.528 4.340 0.000 0.000 0.238 58 L C 1.071 177.948 176.870 0.011 0.000 1.155 58 L CA 0.949 55.796 54.840 0.011 0.000 0.881 58 L CB -0.829 41.237 42.059 0.011 0.000 1.008 58 L HN 0.147 nan 8.230 nan 0.000 0.443 59 E N -1.745 118.455 120.200 0.001 0.000 2.714 59 E HA 0.398 4.748 4.350 0.000 0.000 0.240 59 E C 1.342 177.941 176.600 -0.003 0.000 1.102 59 E CA 0.323 56.727 56.400 0.007 0.000 1.758 59 E CB -0.397 29.321 29.700 0.031 0.000 2.849 59 E HN -0.039 nan 8.360 nan 0.000 1.071 60 A N 0.182 123.013 122.820 0.018 0.000 4.284 60 A HA -0.297 4.023 4.320 0.000 0.000 0.264 60 A C 1.229 179.002 177.584 0.314 0.000 0.856 60 A CA 2.192 54.264 52.037 0.059 0.000 1.165 60 A CB -2.281 16.658 19.000 -0.100 0.000 1.059 60 A HN 0.528 nan 8.150 nan 0.000 0.803 61 F N -2.547 117.336 119.950 -0.111 0.000 2.675 61 F HA 0.203 4.730 4.527 0.000 0.000 0.315 61 F C 1.344 177.102 175.800 -0.070 0.000 0.888 61 F CA 0.231 58.161 58.000 -0.116 0.000 1.100 61 F CB 0.518 39.410 39.000 -0.179 0.000 0.908 61 F HN 0.129 nan 8.300 nan 0.000 0.657 62 E N 1.009 121.283 120.200 0.123 0.000 2.401 62 E HA -0.051 4.299 4.350 0.000 0.000 0.203 62 E C 1.186 177.800 176.600 0.023 0.000 1.229 62 E CA 0.203 56.638 56.400 0.058 0.000 1.000 62 E CB -0.103 29.626 29.700 0.048 0.000 1.052 62 E HN 0.212 nan 8.360 nan 0.000 0.497 63 V N -0.977 118.938 119.914 0.002 0.000 2.922 63 V HA 0.106 4.226 4.120 0.000 0.000 0.242 63 V C 1.543 177.620 176.094 -0.030 0.000 1.094 63 V CA 1.175 63.467 62.300 -0.013 0.000 1.106 63 V CB 0.497 32.310 31.823 -0.017 0.000 0.799 63 V HN 0.324 nan 8.190 nan 0.000 0.474 64 A N -1.064 121.716 122.820 -0.066 0.000 2.507 64 A HA 0.430 4.750 4.320 0.000 0.000 0.270 64 A C 1.559 179.111 177.584 -0.055 0.000 1.318 64 A CA 0.145 52.138 52.037 -0.073 0.000 0.924 64 A CB 0.049 18.972 19.000 -0.128 0.000 1.061 64 A HN 0.430 nan 8.150 nan 0.000 0.516 65 L N -2.086 119.122 121.223 -0.025 0.000 2.547 65 L HA 0.251 4.591 4.340 0.000 0.000 0.218 65 L C 1.685 178.568 176.870 0.022 0.000 1.048 65 L CA 0.560 55.402 54.840 0.003 0.000 0.859 65 L CB 0.448 42.521 42.059 0.023 0.000 1.128 65 L HN 0.292 nan 8.230 nan 0.000 0.483 66 E N -0.104 120.107 120.200 0.019 0.000 2.478 66 E HA 0.009 4.359 4.350 0.000 0.000 0.194 66 E C 1.075 177.689 176.600 0.022 0.000 1.045 66 E CA 0.408 56.823 56.400 0.025 0.000 0.868 66 E CB 0.269 29.981 29.700 0.021 0.000 0.885 66 E HN 0.532 nan 8.360 nan 0.000 0.505 67 N N -1.100 117.608 118.700 0.013 0.000 2.638 67 N HA 0.039 4.779 4.740 0.000 0.000 0.220 67 N C -0.060 175.457 175.510 0.012 0.000 1.031 67 N CA 0.175 53.228 53.050 0.005 0.000 1.062 67 N CB 0.706 39.188 38.487 -0.007 0.000 1.406 67 N HN -0.138 nan 8.380 nan 0.000 0.495 68 V N 3.131 123.059 119.914 0.023 0.000 1.935 68 V HA 0.088 4.208 4.120 0.000 0.000 0.262 68 V C 0.121 176.274 176.094 0.099 0.000 1.726 68 V CA 0.302 62.644 62.300 0.070 0.000 1.656 68 V CB -1.342 30.531 31.823 0.082 0.000 1.532 68 V HN 0.220 nan 8.190 nan 0.000 0.509 69 R N 4.180 124.739 120.500 0.097 0.000 2.198 69 R HA 0.384 4.724 4.340 0.000 0.000 0.339 69 R C -2.741 173.665 176.300 0.178 0.000 1.020 69 R CA -1.953 54.216 56.100 0.115 0.000 0.864 69 R CB 0.748 31.106 30.300 0.098 0.000 1.105 69 R HN 0.159 nan 8.270 nan 0.000 0.463 70 P HA 0.088 nan 4.420 nan 0.000 0.249 70 P C -0.366 177.016 177.300 0.136 0.000 1.737 70 P CA 0.128 63.349 63.100 0.201 0.000 1.128 70 P CB 1.054 32.865 31.700 0.185 0.000 1.942 71 T N 0.651 115.288 114.554 0.138 0.000 3.034 71 T HA 0.126 4.476 4.350 0.000 0.000 0.248 71 T C 0.380 175.092 174.700 0.021 0.000 1.040 71 T CA 0.434 62.578 62.100 0.073 0.000 1.107 71 T CB 0.320 69.230 68.868 0.070 0.000 0.932 71 T HN -0.053 nan 8.240 nan 0.000 0.474 72 V N 2.407 122.317 119.914 -0.005 0.000 2.407 72 V HA 0.546 4.666 4.120 0.000 0.000 0.291 72 V C -0.573 175.520 176.094 -0.001 0.000 1.018 72 V CA -1.147 61.111 62.300 -0.070 0.000 0.842 72 V CB 1.569 33.243 31.823 -0.249 0.000 0.996 72 V HN 0.307 nan 8.190 nan 0.000 0.426 73 E N 3.509 123.715 120.200 0.011 0.000 2.171 73 E HA 0.576 4.926 4.350 0.000 0.000 0.271 73 E C -0.268 176.332 176.600 0.001 0.000 0.916 73 E CA -0.679 55.741 56.400 0.033 0.000 0.774 73 E CB 2.242 31.975 29.700 0.055 0.000 1.128 73 E HN 0.697 nan 8.360 nan 0.000 0.403 74 V N 1.815 121.729 119.914 0.000 0.000 3.237 74 V HA 0.412 4.532 4.120 0.000 0.000 0.305 74 V C -0.111 175.964 176.094 -0.030 0.000 1.096 74 V CA -0.273 62.015 62.300 -0.020 0.000 1.130 74 V CB 1.019 32.832 31.823 -0.017 0.000 1.048 74 V HN 0.741 nan 8.190 nan 0.000 0.484 75 K N 1.616 121.980 120.400 -0.060 0.000 2.555 75 K HA 0.695 5.015 4.320 0.000 0.000 0.279 75 K C -1.057 175.492 176.600 -0.086 0.000 0.986 75 K CA 0.204 56.450 56.287 -0.068 0.000 0.880 75 K CB 2.322 34.771 32.500 -0.086 0.000 1.474 75 K HN 1.316 nan 8.250 nan 0.000 0.433 76 S N 2.363 118.027 115.700 -0.061 0.000 2.789 76 S HA 0.664 5.134 4.470 0.000 0.000 0.286 76 S C -1.089 173.494 174.600 -0.029 0.000 1.153 76 S CA -0.965 57.209 58.200 -0.043 0.000 1.084 76 S CB 0.987 64.181 63.200 -0.010 0.000 1.036 76 S HN 0.461 nan 8.310 nan 0.000 0.484 77 R N 2.550 123.029 120.500 -0.033 0.000 2.569 77 R HA 0.357 4.697 4.340 0.000 0.000 0.293 77 R C -0.843 175.505 176.300 0.079 0.000 1.186 77 R CA -0.326 55.773 56.100 -0.002 0.000 0.956 77 R CB 1.721 31.994 30.300 -0.043 0.000 1.196 77 R HN 0.902 nan 8.270 nan 0.000 0.444 78 R N 2.035 122.608 120.500 0.122 0.000 2.486 78 R HA 0.555 4.895 4.340 0.000 0.000 0.286 78 R C -0.819 175.596 176.300 0.191 0.000 0.999 78 R CA -0.350 55.885 56.100 0.224 0.000 0.993 78 R CB 1.481 31.848 30.300 0.111 0.000 1.084 78 R HN 0.223 nan 8.270 nan 0.000 0.487 79 V N -0.554 119.535 119.914 0.291 0.000 2.443 79 V HA 0.629 4.749 4.120 0.000 0.000 0.272 79 V C 0.155 176.336 176.094 0.145 0.000 1.002 79 V CA -0.019 62.391 62.300 0.184 0.000 0.840 79 V CB 0.738 32.662 31.823 0.169 0.000 1.042 79 V HN 1.079 nan 8.190 nan 0.000 0.446 80 G N 2.313 111.156 108.800 0.072 0.000 2.842 80 G HA2 0.357 4.317 3.960 0.000 0.000 0.242 80 G HA3 0.357 4.317 3.960 0.000 0.000 0.242 80 G C 0.875 175.774 174.900 -0.001 0.000 1.135 80 G CA -0.025 45.097 45.100 0.038 0.000 1.048 80 G HN 2.639 nan 8.290 nan 0.000 0.530 81 G N -1.114 107.681 108.800 -0.009 0.000 2.323 81 G HA2 0.059 4.019 3.960 0.000 0.000 0.292 81 G HA3 0.059 4.019 3.960 0.000 0.000 0.292 81 G C 0.466 175.320 174.900 -0.078 0.000 1.040 81 G CA 1.043 46.124 45.100 -0.032 0.000 0.942 81 G HN 1.775 nan 8.290 nan 0.000 0.506 82 S N -1.055 114.579 115.700 -0.109 0.000 2.638 82 S HA 0.688 5.158 4.470 0.000 0.000 0.298 82 S C 0.995 175.478 174.600 -0.194 0.000 1.111 82 S CA -0.018 58.017 58.200 -0.274 0.000 1.027 82 S CB 1.700 64.550 63.200 -0.583 0.000 1.064 82 S HN 0.847 nan 8.310 nan 0.000 0.525 83 T N -0.828 113.588 114.554 -0.229 0.000 3.287 83 T HA 0.292 4.642 4.350 0.000 0.000 0.253 83 T C -0.125 174.607 174.700 0.054 0.000 0.975 83 T CA -0.300 61.759 62.100 -0.067 0.000 0.912 83 T CB -0.936 67.908 68.868 -0.040 0.000 1.071 83 T HN 0.506 nan 8.240 nan 0.000 0.578 84 Y N 1.828 122.193 120.300 0.108 0.000 2.597 84 Y HA 0.159 4.709 4.550 0.000 0.000 0.336 84 Y C 1.179 177.075 175.900 -0.007 0.000 1.216 84 Y CA -0.601 57.580 58.100 0.136 0.000 1.463 84 Y CB 0.560 39.062 38.460 0.070 0.000 1.303 84 Y HN 0.202 nan 8.280 nan 0.000 0.576 85 Q N 3.395 123.227 119.800 0.053 0.000 3.300 85 Q HA 0.217 4.557 4.340 0.000 0.000 0.271 85 Q C -1.407 174.146 176.000 -0.744 0.000 0.926 85 Q CA -0.319 55.369 55.803 -0.192 0.000 0.788 85 Q CB 1.268 30.023 28.738 0.028 0.000 1.385 85 Q HN 0.435 nan 8.270 nan 0.000 0.424 86 V N 3.069 122.519 119.914 -0.774 0.000 2.408 86 V HA 0.218 4.338 4.120 0.000 0.000 0.267 86 V C -1.691 174.157 176.094 -0.409 0.000 1.047 86 V CA -1.354 60.423 62.300 -0.872 0.000 0.937 86 V CB 0.169 31.610 31.823 -0.637 0.000 0.999 86 V HN 0.342 nan 8.190 nan 0.000 0.472 87 P HA 0.219 nan 4.420 nan 0.000 0.268 87 P C -0.315 176.922 177.300 -0.105 0.000 1.208 87 P CA 0.367 63.380 63.100 -0.144 0.000 0.777 87 P CB 1.832 33.486 31.700 -0.078 0.000 0.875 88 V N 0.950 120.822 119.914 -0.069 0.000 3.065 88 V HA 0.370 4.490 4.120 0.000 0.000 0.312 88 V C -0.643 175.433 176.094 -0.030 0.000 1.412 88 V CA -0.456 61.815 62.300 -0.048 0.000 1.039 88 V CB 2.151 33.948 31.823 -0.043 0.000 1.077 88 V HN 0.584 nan 8.190 nan 0.000 0.473 89 E N -0.208 119.981 120.200 -0.018 0.000 2.646 89 E HA 0.833 5.183 4.350 0.000 0.000 0.181 89 E C -0.998 175.608 176.600 0.010 0.000 0.715 89 E CA 0.087 56.483 56.400 -0.006 0.000 1.031 89 E CB 1.052 30.746 29.700 -0.009 0.000 1.878 89 E HN 0.905 nan 8.360 nan 0.000 0.370 90 V N -3.009 116.916 119.914 0.017 0.000 3.156 90 V HA 0.654 4.774 4.120 0.000 0.000 0.306 90 V C -0.910 175.197 176.094 0.021 0.000 1.468 90 V CA -1.184 61.131 62.300 0.025 0.000 1.047 90 V CB 1.736 33.585 31.823 0.043 0.000 1.078 90 V HN 0.505 nan 8.190 nan 0.000 0.468 91 R N -0.277 120.236 120.500 0.022 0.000 2.919 91 R HA 0.538 4.878 4.340 0.000 0.000 0.260 91 R C -2.136 174.177 176.300 0.022 0.000 1.067 91 R CA -2.038 54.074 56.100 0.019 0.000 1.003 91 R CB 2.280 32.589 30.300 0.014 0.000 1.192 91 R HN 0.520 nan 8.270 nan 0.000 0.488 92 P HA -0.236 nan 4.420 nan 0.000 0.219 92 P C 1.251 178.562 177.300 0.020 0.000 1.151 92 P CA 1.058 64.171 63.100 0.021 0.000 0.850 92 P CB 0.163 31.874 31.700 0.019 0.000 0.784 93 V N 0.185 120.109 119.914 0.017 0.000 2.214 93 V HA -0.309 3.811 4.120 0.000 0.000 0.247 93 V C 2.473 178.574 176.094 0.011 0.000 1.051 93 V CA 2.263 64.571 62.300 0.014 0.000 1.003 93 V CB -0.944 30.887 31.823 0.013 0.000 0.635 93 V HN 0.164 nan 8.190 nan 0.000 0.447 94 R N -0.717 119.793 120.500 0.017 0.000 2.153 94 R HA 0.017 4.357 4.340 0.000 0.000 0.218 94 R C 2.387 178.699 176.300 0.019 0.000 1.072 94 R CA 0.411 56.522 56.100 0.017 0.000 0.990 94 R CB -0.388 29.937 30.300 0.042 0.000 0.889 94 R HN 0.405 nan 8.270 nan 0.000 0.452 95 R N 0.918 121.437 120.500 0.031 0.000 2.154 95 R HA -0.120 4.220 4.340 0.000 0.000 0.248 95 R C 1.255 177.568 176.300 0.022 0.000 1.155 95 R CA 1.427 57.550 56.100 0.038 0.000 0.979 95 R CB -0.180 30.142 30.300 0.037 0.000 0.869 95 R HN 0.388 nan 8.270 nan 0.000 0.452 96 N N -0.491 118.215 118.700 0.010 0.000 2.517 96 N HA 0.028 4.768 4.740 0.000 0.000 0.202 96 N C 1.557 177.052 175.510 -0.025 0.000 1.042 96 N CA 0.915 53.969 53.050 0.007 0.000 0.952 96 N CB -0.511 37.993 38.487 0.029 0.000 1.211 96 N HN 0.057 nan 8.380 nan 0.000 0.458 97 A N 1.404 124.209 122.820 -0.025 0.000 2.234 97 A HA -0.000 4.320 4.320 0.000 0.000 0.216 97 A C 2.154 179.641 177.584 -0.161 0.000 1.167 97 A CA 0.762 52.769 52.037 -0.051 0.000 0.698 97 A CB -0.687 18.297 19.000 -0.027 0.000 0.779 97 A HN 0.188 nan 8.150 nan 0.000 0.475 98 L N -1.567 119.520 121.223 -0.227 0.000 2.162 98 L HA -0.064 4.276 4.340 0.000 0.000 0.205 98 L C 3.053 179.313 176.870 -1.017 0.000 1.086 98 L CA 0.686 55.221 54.840 -0.509 0.000 0.778 98 L CB -0.635 41.258 42.059 -0.278 0.000 0.928 98 L HN 0.430 nan 8.230 nan 0.000 0.446 99 A N 1.581 124.040 122.820 -0.602 0.000 1.863 99 A HA -0.312 4.008 4.320 0.000 0.000 0.218 99 A C 2.307 179.607 177.584 -0.474 0.000 1.233 99 A CA 2.668 54.410 52.037 -0.493 0.000 0.655 99 A CB -0.786 18.108 19.000 -0.177 0.000 0.839 99 A HN 0.498 nan 8.150 nan 0.000 0.454 100 M N -2.027 117.424 119.600 -0.248 0.000 2.267 100 M HA -0.107 4.373 4.480 0.000 0.000 0.263 100 M C 1.820 177.956 176.300 -0.273 0.000 1.063 100 M CA 2.417 57.628 55.300 -0.148 0.000 1.090 100 M CB -1.009 31.582 32.600 -0.015 0.000 1.392 100 M HN 0.255 nan 8.290 nan 0.000 0.422 101 R N 0.703 120.915 120.500 -0.479 0.000 2.211 101 R HA -0.113 4.228 4.340 0.000 0.000 0.240 101 R C 1.338 177.481 176.300 -0.261 0.000 1.144 101 R CA 1.908 57.747 56.100 -0.435 0.000 0.992 101 R CB -0.279 29.692 30.300 -0.549 0.000 0.869 101 R HN 0.746 nan 8.270 nan 0.000 0.462 102 W N -2.085 119.211 121.300 -0.007 0.000 2.741 102 W HA 0.323 4.983 4.660 0.000 0.000 0.317 102 W C 1.029 177.539 176.519 -0.014 0.000 1.029 102 W CA -0.636 56.703 57.345 -0.010 0.000 1.511 102 W CB -0.354 29.102 29.460 -0.006 0.000 1.025 102 W HN -0.037 nan 8.180 nan 0.000 0.554 103 I N 1.818 122.444 120.570 0.093 0.000 3.010 103 I HA -0.208 3.962 4.170 0.000 0.000 0.271 103 I C 1.977 178.118 176.117 0.040 0.000 1.293 103 I CA 1.233 62.567 61.300 0.057 0.000 1.452 103 I CB -0.363 37.641 38.000 0.006 0.000 1.082 103 I HN -0.190 nan 8.210 nan 0.000 0.484 104 V N -3.279 116.657 119.914 0.036 0.000 3.660 104 V HA 0.084 4.204 4.120 0.000 0.000 0.276 104 V C 1.917 178.037 176.094 0.043 0.000 1.317 104 V CA 0.453 62.764 62.300 0.019 0.000 1.097 104 V CB 0.073 31.887 31.823 -0.015 0.000 0.863 104 V HN 0.195 nan 8.190 nan 0.000 0.438 105 E N 2.317 122.565 120.200 0.080 0.000 2.077 105 E HA 0.016 4.366 4.350 0.000 0.000 0.193 105 E C 1.815 178.442 176.600 0.045 0.000 0.989 105 E CA 1.811 58.255 56.400 0.072 0.000 0.800 105 E CB -0.237 29.522 29.700 0.099 0.000 0.746 105 E HN 0.717 nan 8.360 nan 0.000 0.452 106 A N -0.870 121.977 122.820 0.045 0.000 2.574 106 A HA 0.625 4.945 4.320 0.000 0.000 0.283 106 A C 1.254 178.853 177.584 0.025 0.000 1.270 106 A CA 0.499 52.553 52.037 0.029 0.000 0.945 106 A CB 0.061 19.077 19.000 0.027 0.000 1.127 106 A HN 0.295 nan 8.150 nan 0.000 0.522 107 A N 0.728 123.563 122.820 0.025 0.000 1.903 107 A HA 0.100 4.420 4.320 0.000 0.000 0.217 107 A C 1.891 179.484 177.584 0.015 0.000 1.387 107 A CA 0.791 52.840 52.037 0.020 0.000 0.604 107 A CB -0.410 18.599 19.000 0.016 0.000 1.043 107 A HN 0.379 nan 8.150 nan 0.000 0.481 108 R N 0.189 120.696 120.500 0.012 0.000 2.285 108 R HA -0.010 4.330 4.340 0.000 0.000 0.213 108 R C -0.034 176.271 176.300 0.010 0.000 1.068 108 R CA 0.725 56.830 56.100 0.009 0.000 1.004 108 R CB -0.134 30.169 30.300 0.006 0.000 0.873 108 R HN 0.371 nan 8.270 nan 0.000 0.467 109 K N 0.939 121.347 120.400 0.012 0.000 2.535 109 K HA 0.149 4.469 4.320 0.000 0.000 0.242 109 K C -0.194 176.412 176.600 0.010 0.000 1.210 109 K CA -0.120 56.173 56.287 0.011 0.000 1.178 109 K CB 0.718 33.226 32.500 0.013 0.000 1.778 109 K HN -0.090 nan 8.250 nan 0.000 0.372 110 R N -1.330 119.176 120.500 0.009 0.000 3.006 110 R HA 0.337 4.678 4.340 0.000 0.000 0.261 110 R C 0.566 176.870 176.300 0.007 0.000 1.113 110 R CA -0.282 55.823 56.100 0.008 0.000 0.973 110 R CB 0.130 30.436 30.300 0.010 0.000 1.341 110 R HN 0.180 nan 8.270 nan 0.000 0.437 111 G N -0.833 107.971 108.800 0.007 0.000 2.796 111 G HA2 0.087 4.047 3.960 0.000 0.000 0.210 111 G HA3 0.087 4.047 3.960 0.000 0.000 0.210 111 G C -0.615 174.289 174.900 0.007 0.000 1.146 111 G CA -0.023 45.080 45.100 0.006 0.000 0.779 111 G HN 0.524 nan 8.290 nan 0.000 0.535 112 D N 0.720 121.125 120.400 0.008 0.000 2.443 112 D HA 0.134 4.774 4.640 0.000 0.000 0.234 112 D C 1.351 177.657 176.300 0.009 0.000 1.172 112 D CA 0.323 54.328 54.000 0.009 0.000 0.878 112 D CB 1.207 42.014 40.800 0.011 0.000 1.204 112 D HN 0.073 nan 8.370 nan 0.000 0.453 113 K N 0.594 121.000 120.400 0.009 0.000 1.984 113 K HA 0.019 4.339 4.320 0.000 0.000 0.219 113 K C 0.816 177.423 176.600 0.010 0.000 1.033 113 K CA 0.494 56.786 56.287 0.009 0.000 0.983 113 K CB -0.279 32.226 32.500 0.009 0.000 0.762 113 K HN 0.278 nan 8.250 nan 0.000 0.445 114 S N 0.831 116.538 115.700 0.012 0.000 2.655 114 S HA 0.095 4.565 4.470 0.000 0.000 0.265 114 S C 0.926 175.536 174.600 0.017 0.000 1.240 114 S CA -0.492 57.717 58.200 0.014 0.000 0.986 114 S CB 0.719 63.928 63.200 0.015 0.000 0.985 114 S HN 0.218 nan 8.310 nan 0.000 0.562 115 M N 1.228 120.839 119.600 0.018 0.000 2.659 115 M HA 0.139 4.619 4.480 0.000 0.000 0.243 115 M C 1.383 177.702 176.300 0.031 0.000 1.111 115 M CA 0.190 55.503 55.300 0.022 0.000 1.070 115 M CB -1.439 31.173 32.600 0.020 0.000 1.525 115 M HN 0.761 nan 8.290 nan 0.000 0.517 116 A N -1.156 121.682 122.820 0.030 0.000 2.307 116 A HA 0.219 4.539 4.320 0.000 0.000 0.218 116 A C 1.467 179.068 177.584 0.029 0.000 1.228 116 A CA 0.438 52.496 52.037 0.035 0.000 0.857 116 A CB -0.129 18.891 19.000 0.033 0.000 0.897 116 A HN 0.425 nan 8.150 nan 0.000 0.495 117 L N -2.249 118.989 121.223 0.024 0.000 2.806 117 L HA 0.258 4.598 4.340 0.000 0.000 0.242 117 L C 2.153 179.035 176.870 0.019 0.000 1.068 117 L CA 0.552 55.404 54.840 0.020 0.000 0.923 117 L CB -0.206 41.862 42.059 0.016 0.000 1.364 117 L HN 0.154 nan 8.230 nan 0.000 0.511 118 R N -0.018 120.494 120.500 0.020 0.000 2.066 118 R HA -0.019 4.321 4.340 0.000 0.000 0.232 118 R C 1.977 178.290 176.300 0.022 0.000 1.131 118 R CA 1.832 57.943 56.100 0.018 0.000 0.955 118 R CB -0.133 30.177 30.300 0.017 0.000 0.851 118 R HN 0.267 nan 8.270 nan 0.000 0.432 119 L N -1.402 119.839 121.223 0.029 0.000 2.600 119 L HA 0.361 4.701 4.340 0.000 0.000 0.213 119 L C 2.142 179.039 176.870 0.045 0.000 1.045 119 L CA 0.659 55.522 54.840 0.037 0.000 0.863 119 L CB -0.121 41.965 42.059 0.045 0.000 1.189 119 L HN 0.070 nan 8.230 nan 0.000 0.484 120 A N 0.828 123.679 122.820 0.052 0.000 1.851 120 A HA -0.203 4.117 4.320 0.000 0.000 0.216 120 A C 1.622 179.227 177.584 0.037 0.000 1.195 120 A CA 2.069 54.139 52.037 0.055 0.000 0.622 120 A CB -0.899 18.135 19.000 0.055 0.000 0.831 120 A HN 0.581 nan 8.150 nan 0.000 0.444 121 N N -0.311 118.406 118.700 0.028 0.000 2.501 121 N HA -0.014 4.726 4.740 0.000 0.000 0.195 121 N C 1.109 176.628 175.510 0.015 0.000 1.213 121 N CA 0.551 53.612 53.050 0.019 0.000 0.864 121 N CB 0.267 38.764 38.487 0.017 0.000 0.999 121 N HN 0.643 nan 8.380 nan 0.000 0.454 122 E N -0.202 120.009 120.200 0.017 0.000 2.514 122 E HA 0.072 4.422 4.350 0.000 0.000 0.215 122 E C 1.101 177.704 176.600 0.005 0.000 0.946 122 E CA -0.135 56.272 56.400 0.012 0.000 1.038 122 E CB 0.338 30.047 29.700 0.015 0.000 1.069 122 E HN 0.082 nan 8.360 nan 0.000 0.503 123 L N 2.275 123.502 121.223 0.006 0.000 2.633 123 L HA -0.041 4.299 4.340 0.000 0.000 0.235 123 L C 1.979 178.837 176.870 -0.020 0.000 1.163 123 L CA 1.324 56.156 54.840 -0.015 0.000 0.859 123 L CB -1.132 40.923 42.059 -0.006 0.000 0.973 123 L HN 0.124 nan 8.230 nan 0.000 0.451 124 S N -1.746 113.949 115.700 -0.007 0.000 2.406 124 S HA -0.127 4.343 4.470 0.000 0.000 0.228 124 S C 1.256 175.849 174.600 -0.012 0.000 1.020 124 S CA 0.607 58.802 58.200 -0.008 0.000 0.965 124 S CB -0.280 62.919 63.200 -0.001 0.000 0.798 124 S HN 0.311 nan 8.310 nan 0.000 0.488 125 D N 2.242 122.636 120.400 -0.010 0.000 2.407 125 D HA 0.271 4.911 4.640 0.000 0.000 0.234 125 D C 1.687 177.976 176.300 -0.018 0.000 1.029 125 D CA 0.761 54.755 54.000 -0.010 0.000 0.937 125 D CB -0.254 40.545 40.800 -0.003 0.000 0.882 125 D HN 0.586 nan 8.370 nan 0.000 0.531 126 A N 0.355 123.156 122.820 -0.032 0.000 1.878 126 A HA 0.250 4.570 4.320 0.000 0.000 0.213 126 A C 2.172 179.735 177.584 -0.034 0.000 1.192 126 A CA 1.244 53.252 52.037 -0.049 0.000 0.619 126 A CB -0.308 18.639 19.000 -0.089 0.000 0.837 126 A HN 0.246 nan 8.150 nan 0.000 0.446 127 A N 0.388 123.193 122.820 -0.026 0.000 1.943 127 A HA 0.043 4.363 4.320 0.000 0.000 0.213 127 A C 1.918 179.495 177.584 -0.012 0.000 1.181 127 A CA 1.278 53.305 52.037 -0.017 0.000 0.653 127 A CB -0.358 18.635 19.000 -0.012 0.000 0.833 127 A HN 0.687 nan 8.150 nan 0.000 0.451 128 E N -1.386 118.807 120.200 -0.011 0.000 2.250 128 E HA -0.069 4.281 4.350 0.000 0.000 0.192 128 E C 0.190 176.784 176.600 -0.009 0.000 0.986 128 E CA 0.543 56.938 56.400 -0.008 0.000 0.849 128 E CB -0.235 29.461 29.700 -0.006 0.000 0.797 128 E HN 0.342 nan 8.360 nan 0.000 0.482 129 N N 0.872 119.565 118.700 -0.011 0.000 2.815 129 N HA -0.128 4.612 4.740 0.000 0.000 0.247 129 N C -0.846 174.659 175.510 -0.009 0.000 1.030 129 N CA 1.196 54.240 53.050 -0.011 0.000 0.881 129 N CB -0.939 37.540 38.487 -0.014 0.000 1.134 129 N HN 0.270 nan 8.380 nan 0.000 0.582 130 K N 1.971 122.367 120.400 -0.007 0.000 2.166 130 K HA 0.389 4.709 4.320 0.000 0.000 0.273 130 K C 1.308 177.906 176.600 -0.004 0.000 1.095 130 K CA 0.973 57.257 56.287 -0.005 0.000 0.985 130 K CB -0.118 32.379 32.500 -0.004 0.000 1.172 130 K HN 0.516 nan 8.250 nan 0.000 0.401 131 G N 1.403 110.201 108.800 -0.005 0.000 2.434 131 G HA2 -0.195 3.765 3.960 0.000 0.000 0.671 131 G HA3 -0.195 3.765 3.960 0.000 0.000 0.671 131 G C -0.810 174.089 174.900 -0.002 0.000 1.280 131 G CA -1.104 43.994 45.100 -0.003 0.000 0.975 131 G HN 0.260 nan 8.290 nan 0.000 0.510 132 T N 1.189 115.743 114.554 0.000 0.000 2.738 132 T HA 0.571 4.921 4.350 0.000 0.000 0.293 132 T C 1.047 175.756 174.700 0.015 0.000 0.913 132 T CA 1.436 63.537 62.100 0.003 0.000 1.103 132 T CB 0.795 69.664 68.868 0.002 0.000 0.880 132 T HN 2.056 nan 8.240 nan 0.000 0.526 133 A N 2.769 125.602 122.820 0.021 0.000 2.487 133 A HA 0.331 4.651 4.320 0.000 0.000 0.192 133 A C 0.938 178.556 177.584 0.056 0.000 1.709 133 A CA 0.081 52.143 52.037 0.042 0.000 1.105 133 A CB 0.165 19.179 19.000 0.023 0.000 1.081 133 A HN 0.972 nan 8.150 nan 0.000 0.445 134 V N -2.859 117.073 119.914 0.029 0.000 3.544 134 V HA 0.351 4.471 4.120 0.000 0.000 0.298 134 V C 1.189 177.267 176.094 -0.027 0.000 1.580 134 V CA 0.981 63.293 62.300 0.020 0.000 1.122 134 V CB -0.299 31.523 31.823 -0.002 0.000 0.951 134 V HN 0.265 nan 8.190 nan 0.000 0.448 135 K N 1.716 122.093 120.400 -0.038 0.000 1.985 135 K HA -0.176 4.144 4.320 0.000 0.000 0.210 135 K C 2.151 178.678 176.600 -0.123 0.000 1.047 135 K CA 2.230 58.476 56.287 -0.069 0.000 0.932 135 K CB -0.092 32.373 32.500 -0.058 0.000 0.716 135 K HN 0.344 nan 8.250 nan 0.000 0.439 136 K N 1.152 121.435 120.400 -0.194 0.000 2.147 136 K HA -0.130 4.190 4.320 0.000 0.000 0.205 136 K C 2.165 178.525 176.600 -0.401 0.000 1.049 136 K CA 1.252 57.323 56.287 -0.360 0.000 0.936 136 K CB -0.201 31.930 32.500 -0.615 0.000 0.722 136 K HN 0.069 nan 8.250 nan 0.000 0.446 137 R N 0.664 120.986 120.500 -0.297 0.000 2.066 137 R HA -0.060 4.280 4.340 0.000 0.000 0.232 137 R C 1.248 177.497 176.300 -0.086 0.000 1.131 137 R CA 1.481 57.507 56.100 -0.123 0.000 0.955 137 R CB -0.223 30.158 30.300 0.135 0.000 0.851 137 R HN 0.165 nan 8.270 nan 0.000 0.432 138 E N 0.676 120.799 120.200 -0.128 0.000 2.427 138 E HA -0.075 4.275 4.350 0.000 0.000 0.196 138 E C 0.725 177.279 176.600 -0.078 0.000 1.028 138 E CA 0.392 56.684 56.400 -0.180 0.000 0.864 138 E CB -0.104 29.501 29.700 -0.159 0.000 0.813 138 E HN 0.323 nan 8.360 nan 0.000 0.514 139 D N 0.031 120.385 120.400 -0.077 0.000 2.319 139 D HA -0.006 4.634 4.640 0.000 0.000 0.230 139 D C 1.050 177.337 176.300 -0.023 0.000 1.094 139 D CA 0.105 54.072 54.000 -0.054 0.000 0.856 139 D CB 0.683 41.426 40.800 -0.095 0.000 0.915 139 D HN -0.006 nan 8.370 nan 0.000 0.517 140 V N -0.612 119.321 119.914 0.032 0.000 3.523 140 V HA 0.012 4.132 4.120 0.000 0.000 0.255 140 V C 1.567 177.752 176.094 0.152 0.000 1.226 140 V CA 0.209 62.553 62.300 0.074 0.000 1.092 140 V CB -0.119 31.753 31.823 0.082 0.000 0.817 140 V HN 0.301 nan 8.190 nan 0.000 0.458 141 H N 0.365 119.429 119.070 -0.010 0.000 2.553 141 H HA 0.105 4.661 4.556 0.000 0.000 0.269 141 H C 1.718 177.049 175.328 0.005 0.000 1.011 141 H CA 0.044 56.094 56.048 0.003 0.000 1.150 141 H CB 0.560 30.326 29.762 0.006 0.000 1.339 141 H HN 0.297 nan 8.280 nan 0.000 0.604 142 R N -0.057 120.508 120.500 0.108 0.000 2.119 142 R HA 0.130 4.470 4.340 0.000 0.000 0.202 142 R C 1.868 178.202 176.300 0.056 0.000 1.114 142 R CA 0.196 56.334 56.100 0.065 0.000 1.089 142 R CB -0.324 30.000 30.300 0.041 0.000 1.000 142 R HN 0.261 nan 8.270 nan 0.000 0.487 143 M N 0.899 120.528 119.600 0.049 0.000 2.659 143 M HA 0.130 4.610 4.480 0.000 0.000 0.243 143 M C 1.623 177.956 176.300 0.056 0.000 1.111 143 M CA 0.538 55.873 55.300 0.058 0.000 1.070 143 M CB 0.035 32.658 32.600 0.039 0.000 1.525 143 M HN 0.151 nan 8.290 nan 0.000 0.517 144 A N 0.496 123.336 122.820 0.034 0.000 2.250 144 A HA -0.013 4.307 4.320 0.000 0.000 0.222 144 A C 1.792 179.390 177.584 0.024 0.000 1.768 144 A CA 0.840 52.881 52.037 0.007 0.000 0.660 144 A CB -0.645 18.326 19.000 -0.048 0.000 1.318 144 A HN 0.283 nan 8.150 nan 0.000 0.527 145 E N 0.507 120.707 120.200 -0.000 0.000 2.005 145 E HA -0.131 4.219 4.350 0.000 0.000 0.198 145 E C 1.985 178.608 176.600 0.038 0.000 1.010 145 E CA 2.400 58.807 56.400 0.011 0.000 0.825 145 E CB -0.783 28.916 29.700 -0.002 0.000 0.769 145 E HN 0.452 nan 8.360 nan 0.000 0.456 146 A N 0.170 123.015 122.820 0.042 0.000 1.948 146 A HA -0.203 4.117 4.320 0.000 0.000 0.220 146 A C 1.353 178.968 177.584 0.053 0.000 1.177 146 A CA 1.714 53.776 52.037 0.042 0.000 0.636 146 A CB -0.736 18.288 19.000 0.040 0.000 0.815 146 A HN 0.328 nan 8.150 nan 0.000 0.449 147 N N 0.002 118.757 118.700 0.091 0.000 2.678 147 N HA 0.341 5.081 4.740 0.000 0.000 0.231 147 N C -0.724 174.947 175.510 0.268 0.000 1.038 147 N CA -0.203 52.940 53.050 0.155 0.000 0.932 147 N CB 0.342 38.957 38.487 0.214 0.000 1.176 147 N HN 0.418 nan 8.380 nan 0.000 0.511 148 K N 0.924 121.408 120.400 0.140 0.000 3.309 148 K HA 0.496 4.816 4.320 0.000 0.000 0.187 148 K C -0.561 176.006 176.600 -0.055 0.000 1.085 148 K CA -0.692 55.707 56.287 0.187 0.000 0.867 148 K CB 0.434 33.006 32.500 0.119 0.000 0.846 148 K HN 0.113 nan 8.250 nan 0.000 0.522 149 A N 1.017 123.511 122.820 -0.542 0.000 3.282 149 A HA 0.564 4.884 4.320 0.000 0.000 0.287 149 A C -0.482 176.553 177.584 -0.915 0.000 1.366 149 A CA -0.437 51.215 52.037 -0.642 0.000 1.069 149 A CB -0.890 17.777 19.000 -0.554 0.000 1.109 149 A HN 0.522 nan 8.150 nan 0.000 0.638 150 F N -1.020 118.926 119.950 -0.008 0.000 1.964 150 F HA 0.561 5.088 4.527 0.000 0.000 0.248 150 F C 1.134 176.868 175.800 -0.110 0.000 1.051 150 F CA 0.334 58.278 58.000 -0.093 0.000 1.221 150 F CB -0.100 38.777 39.000 -0.205 0.000 1.497 150 F HN 0.269 nan 8.300 nan 0.000 0.653 151 A N 0.000 122.906 122.820 0.143 0.000 2.254 151 A HA 0.000 4.320 4.320 0.000 0.000 0.244 151 A CA 0.000 52.065 52.037 0.047 0.000 0.836 151 A CB 0.000 19.008 19.000 0.013 0.000 0.831 151 A HN 0.000 nan 8.150 nan 0.000 0.486