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 2rap_1_A DATA FIRST_RESID 1 DATA SEQUENCE MREYKVVVLG SGGVGKSALT VQFVTGTFIE KYDPTIEDFY RKEIEVDSSP DATA SEQUENCE SVLEILDTAG TEQFASMRDL YIKNGQGFIL VYSLVNQQSF QDIKPMRDQI DATA SEQUENCE IRVKRYEKVP VILVGNKVDL ESREVSSSEG RALAEEWGCP FMETSAKSKT DATA SEQUENCE MVDELFAEIV RQMNYAXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.275 176.300 -0.042 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.016 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 R N 1.848 122.314 120.500 -0.057 0.000 2.734 2 R HA 0.331 4.674 4.340 0.005 0.000 0.266 2 R C -0.432 175.757 176.300 -0.184 0.000 1.044 2 R CA 0.331 56.339 56.100 -0.153 0.000 1.128 2 R CB 0.641 30.841 30.300 -0.165 0.000 1.010 2 R HN 0.772 nan 8.270 nan 0.000 0.461 3 E N 1.935 121.937 120.200 -0.331 0.000 2.304 3 E HA 0.242 4.595 4.350 0.005 0.000 0.277 3 E C -1.664 174.746 176.600 -0.316 0.000 0.898 3 E CA -0.482 55.808 56.400 -0.185 0.000 0.764 3 E CB 1.095 30.745 29.700 -0.085 0.000 1.216 3 E HN 0.416 nan 8.360 nan 0.000 0.419 4 Y N 1.869 122.178 120.300 0.014 0.000 2.393 4 Y HA 0.410 4.963 4.550 0.005 0.000 0.341 4 Y C -0.191 175.714 175.900 0.008 0.000 0.988 4 Y CA -0.850 57.251 58.100 0.002 0.000 1.078 4 Y CB 1.939 40.398 38.460 -0.000 0.000 1.203 4 Y HN 0.213 nan 8.280 nan 0.000 0.453 5 K N 2.839 123.320 120.400 0.136 0.000 2.316 5 K HA 0.583 4.906 4.320 0.005 0.000 0.267 5 K C -1.373 175.212 176.600 -0.025 0.000 1.025 5 K CA -0.583 55.746 56.287 0.070 0.000 0.896 5 K CB 1.601 34.131 32.500 0.050 0.000 1.124 5 K HN 0.343 nan 8.250 nan 0.000 0.451 6 V N 3.975 123.878 119.914 -0.019 0.000 2.417 6 V HA 0.292 4.415 4.120 0.005 0.000 0.291 6 V C -0.326 175.696 176.094 -0.119 0.000 1.024 6 V CA -0.922 61.314 62.300 -0.107 0.000 0.861 6 V CB 1.790 33.620 31.823 0.011 0.000 0.985 6 V HN 0.419 nan 8.190 nan 0.000 0.436 7 V N 5.759 125.540 119.914 -0.222 0.000 2.398 7 V HA 0.403 4.526 4.120 0.005 0.000 0.286 7 V C -0.073 176.038 176.094 0.028 0.000 1.026 7 V CA -0.645 61.619 62.300 -0.060 0.000 0.868 7 V CB 1.882 33.775 31.823 0.116 0.000 0.982 7 V HN 0.597 nan 8.190 nan 0.000 0.443 8 V N 7.018 126.943 119.914 0.017 0.000 2.348 8 V HA 0.418 4.541 4.120 0.005 0.000 0.270 8 V C -0.022 176.109 176.094 0.063 0.000 1.037 8 V CA -0.213 62.112 62.300 0.041 0.000 0.872 8 V CB 0.985 32.832 31.823 0.041 0.000 1.002 8 V HN 0.607 nan 8.190 nan 0.000 0.464 9 L N 4.498 125.784 121.223 0.104 0.000 2.334 9 L HA 1.024 5.367 4.340 0.005 0.000 0.273 9 L C 0.573 177.512 176.870 0.113 0.000 1.013 9 L CA -0.138 54.773 54.840 0.118 0.000 0.816 9 L CB 2.080 44.222 42.059 0.139 0.000 1.278 9 L HN 0.839 nan 8.230 nan 0.000 0.431 10 G N 0.507 109.377 108.800 0.117 0.000 2.324 10 G HA2 0.208 4.171 3.960 0.005 0.000 0.293 10 G HA3 0.208 4.171 3.960 0.005 0.000 0.293 10 G C -1.578 173.396 174.900 0.122 0.000 1.297 10 G CA -0.669 44.506 45.100 0.125 0.000 0.853 10 G HN 0.447 nan 8.290 nan 0.000 0.535 11 S N -1.029 114.744 115.700 0.122 0.000 2.645 11 S HA 0.626 5.100 4.470 0.005 0.000 0.266 11 S C 1.068 175.738 174.600 0.117 0.000 1.258 11 S CA 0.197 58.466 58.200 0.115 0.000 0.990 11 S CB 1.151 64.414 63.200 0.104 0.000 0.967 11 S HN 1.498 nan 8.310 nan 0.000 0.556 12 G N -0.594 108.282 108.800 0.126 0.000 2.414 12 G HA2 0.396 4.359 3.960 0.005 0.000 0.236 12 G HA3 0.396 4.359 3.960 0.005 0.000 0.236 12 G C 1.165 176.096 174.900 0.052 0.000 1.293 12 G CA 0.037 45.227 45.100 0.149 0.000 0.869 12 G HN 1.415 nan 8.290 nan 0.000 0.556 13 G N 0.145 108.934 108.800 -0.018 0.000 2.267 13 G HA2 -0.289 3.674 3.960 0.005 0.000 0.257 13 G HA3 -0.289 3.674 3.960 0.005 0.000 0.257 13 G C 1.590 176.437 174.900 -0.089 0.000 0.998 13 G CA 1.199 46.148 45.100 -0.250 0.000 0.620 13 G HN 2.058 nan 8.290 nan 0.000 0.529 14 V N -1.383 118.535 119.914 0.005 0.000 2.794 14 V HA 0.309 4.432 4.120 0.005 0.000 0.260 14 V C 2.139 178.247 176.094 0.024 0.000 1.103 14 V CA 2.362 64.681 62.300 0.031 0.000 1.125 14 V CB -0.773 31.093 31.823 0.072 0.000 0.702 14 V HN 2.473 nan 8.190 nan 0.000 0.494 15 G N -0.549 108.273 108.800 0.036 0.000 2.143 15 G HA2 -0.209 3.754 3.960 0.005 0.000 0.175 15 G HA3 -0.209 3.754 3.960 0.005 0.000 0.175 15 G C 0.548 175.484 174.900 0.060 0.000 1.004 15 G CA 0.286 45.421 45.100 0.058 0.000 0.671 15 G HN 0.497 nan 8.290 nan 0.000 0.512 16 K N 0.594 121.032 120.400 0.063 0.000 2.032 16 K HA -0.082 4.241 4.320 0.005 0.000 0.209 16 K C 2.520 179.155 176.600 0.058 0.000 1.048 16 K CA 1.864 58.187 56.287 0.059 0.000 0.927 16 K CB -0.237 32.303 32.500 0.065 0.000 0.712 16 K HN 0.361 nan 8.250 nan 0.000 0.441 17 S N 0.724 116.461 115.700 0.061 0.000 2.436 17 S HA -0.019 4.454 4.470 0.005 0.000 0.228 17 S C 2.062 176.662 174.600 -0.001 0.000 1.014 17 S CA 0.842 59.062 58.200 0.032 0.000 0.950 17 S CB 0.028 63.262 63.200 0.056 0.000 0.784 17 S HN 0.390 nan 8.310 nan 0.000 0.504 18 A N 1.701 124.536 122.820 0.025 0.000 1.898 18 A HA 0.157 4.480 4.320 0.005 0.000 0.214 18 A C 2.069 179.715 177.584 0.103 0.000 1.183 18 A CA 0.741 52.792 52.037 0.023 0.000 0.622 18 A CB -0.619 18.434 19.000 0.088 0.000 0.824 18 A HN 0.409 nan 8.150 nan 0.000 0.444 19 L N -0.625 120.666 121.223 0.113 0.000 1.994 19 L HA -0.183 4.160 4.340 0.005 0.000 0.208 19 L C 2.853 179.848 176.870 0.208 0.000 1.071 19 L CA 1.923 56.853 54.840 0.150 0.000 0.745 19 L CB -1.014 41.097 42.059 0.088 0.000 0.892 19 L HN 0.339 nan 8.230 nan 0.000 0.431 20 T N -0.580 114.052 114.554 0.129 0.000 2.652 20 T HA -0.171 4.182 4.350 0.005 0.000 0.267 20 T C 1.935 176.496 174.700 -0.233 0.000 1.039 20 T CA 1.547 63.635 62.100 -0.021 0.000 1.153 20 T CB -0.317 68.464 68.868 -0.145 0.000 0.863 20 T HN 0.066 nan 8.240 nan 0.000 0.428 21 V N 1.511 121.280 119.914 -0.241 0.000 2.594 21 V HA -0.165 3.958 4.120 0.005 0.000 0.253 21 V C 2.576 178.615 176.094 -0.092 0.000 1.069 21 V CA 1.609 63.771 62.300 -0.230 0.000 1.082 21 V CB -0.710 31.023 31.823 -0.150 0.000 0.680 21 V HN 0.362 nan 8.190 nan 0.000 0.469 22 Q N -0.135 119.673 119.800 0.013 0.000 2.079 22 Q HA -0.176 4.167 4.340 0.005 0.000 0.200 22 Q C 1.927 177.969 176.000 0.071 0.000 0.974 22 Q CA 1.855 57.703 55.803 0.075 0.000 0.840 22 Q CB -0.494 28.338 28.738 0.156 0.000 0.898 22 Q HN 0.542 nan 8.270 nan 0.000 0.430 23 F N -0.320 119.562 119.950 -0.113 0.000 2.069 23 F HA -0.186 4.345 4.527 0.006 0.000 0.298 23 F C 1.855 177.506 175.800 -0.248 0.000 1.113 23 F CA 1.599 59.457 58.000 -0.237 0.000 1.214 23 F CB -0.611 37.982 39.000 -0.677 0.000 0.978 23 F HN -0.014 nan 8.300 nan 0.000 0.474 24 V N -0.322 119.409 119.914 -0.306 0.000 2.427 24 V HA -0.224 3.899 4.120 0.005 0.000 0.248 24 V C 2.192 178.143 176.094 -0.238 0.000 1.051 24 V CA 2.323 64.410 62.300 -0.356 0.000 1.048 24 V CB -1.186 30.474 31.823 -0.271 0.000 0.666 24 V HN 0.630 nan 8.190 nan 0.000 0.456 25 T N -4.241 110.221 114.554 -0.154 0.000 2.975 25 T HA 0.373 4.726 4.350 0.005 0.000 0.257 25 T C 1.516 176.176 174.700 -0.066 0.000 1.003 25 T CA 0.866 62.911 62.100 -0.093 0.000 0.932 25 T CB 0.941 69.778 68.868 -0.051 0.000 1.087 25 T HN 0.948 nan 8.240 nan 0.000 0.512 26 G N 1.980 110.748 108.800 -0.054 0.000 2.143 26 G HA2 -0.217 3.746 3.960 0.005 0.000 0.248 26 G HA3 -0.217 3.746 3.960 0.005 0.000 0.248 26 G C 0.181 175.094 174.900 0.022 0.000 0.991 26 G CA 0.556 45.650 45.100 -0.011 0.000 0.689 26 G HN 1.300 nan 8.290 nan 0.000 0.522 27 T N -2.278 112.291 114.554 0.026 0.000 2.885 27 T HA 0.663 5.016 4.350 0.005 0.000 0.285 27 T C -0.471 174.289 174.700 0.099 0.000 1.019 27 T CA -0.977 61.154 62.100 0.052 0.000 1.010 27 T CB 2.400 71.279 68.868 0.018 0.000 1.022 27 T HN 0.962 nan 8.240 nan 0.000 0.466 28 F N 3.293 123.244 119.950 0.002 0.000 2.391 28 F HA 0.575 5.105 4.527 0.005 0.000 0.359 28 F C -0.289 175.519 175.800 0.014 0.000 1.122 28 F CA -1.988 56.017 58.000 0.007 0.000 1.120 28 F CB 0.424 39.428 39.000 0.006 0.000 1.142 28 F HN 0.616 nan 8.300 nan 0.000 0.483 29 I N 6.411 126.557 120.570 -0.707 0.000 2.379 29 I HA 0.136 4.309 4.170 0.005 0.000 0.290 29 I C 0.738 176.266 176.117 -0.982 0.000 1.063 29 I CA 0.604 61.547 61.300 -0.596 0.000 1.351 29 I CB 0.722 38.547 38.000 -0.293 0.000 1.410 29 I HN 0.763 nan 8.210 nan 0.000 0.505 30 E N 4.920 124.809 120.200 -0.518 0.000 2.216 30 E HA 0.075 4.428 4.350 0.005 0.000 0.192 30 E C 0.030 176.591 176.600 -0.065 0.000 0.973 30 E CA 0.539 56.804 56.400 -0.224 0.000 0.851 30 E CB 0.245 29.952 29.700 0.011 0.000 0.804 30 E HN 0.495 nan 8.360 nan 0.000 0.477 31 K N 1.414 121.784 120.400 -0.049 0.000 2.284 31 K HA 0.060 4.383 4.320 0.005 0.000 0.287 31 K C -0.920 175.722 176.600 0.069 0.000 1.081 31 K CA -0.500 55.800 56.287 0.023 0.000 0.910 31 K CB 0.500 33.004 32.500 0.007 0.000 1.088 31 K HN 0.001 nan 8.250 nan 0.000 0.478 32 Y N 3.910 124.190 120.300 -0.035 0.000 2.802 32 Y HA -0.124 4.429 4.550 0.005 0.000 0.351 32 Y C -0.141 175.753 175.900 -0.010 0.000 1.237 32 Y CA -0.050 58.038 58.100 -0.019 0.000 1.599 32 Y CB -0.151 38.311 38.460 0.004 0.000 1.214 32 Y HN 0.510 nan 8.280 nan 0.000 0.520 33 D N 9.383 129.687 120.400 -0.162 0.000 2.392 33 D HA 0.235 4.878 4.640 0.005 0.000 0.228 33 D C -2.677 173.373 176.300 -0.416 0.000 1.074 33 D CA -1.589 52.243 54.000 -0.279 0.000 0.838 33 D CB 1.532 42.263 40.800 -0.116 0.000 1.067 33 D HN 0.353 nan 8.370 nan 0.000 0.511 34 P HA 0.149 nan 4.420 nan 0.000 0.271 34 P C -0.588 176.621 177.300 -0.152 0.000 1.216 34 P CA -0.270 62.593 63.100 -0.395 0.000 0.776 34 P CB 1.103 32.574 31.700 -0.381 0.000 0.881 35 T N 2.814 117.328 114.554 -0.066 0.000 2.855 35 T HA 0.329 4.682 4.350 0.005 0.000 0.281 35 T C 1.353 175.973 174.700 -0.133 0.000 1.007 35 T CA -0.225 61.830 62.100 -0.075 0.000 1.009 35 T CB 1.167 70.017 68.868 -0.031 0.000 0.983 35 T HN 0.135 nan 8.240 nan 0.000 0.455 36 I N 1.208 121.638 120.570 -0.234 0.000 2.594 36 I HA 0.303 4.477 4.170 0.005 0.000 0.237 36 I C 0.917 176.771 176.117 -0.439 0.000 1.071 36 I CA 0.612 61.593 61.300 -0.533 0.000 1.427 36 I CB 0.218 37.928 38.000 -0.484 0.000 1.218 36 I HN 0.610 nan 8.210 nan 0.000 0.444 37 E N -0.013 120.019 120.200 -0.280 0.000 2.381 37 E HA 0.286 4.639 4.350 0.005 0.000 0.286 37 E C -1.930 174.536 176.600 -0.224 0.000 0.960 37 E CA -0.518 55.724 56.400 -0.263 0.000 0.793 37 E CB 1.431 31.026 29.700 -0.175 0.000 1.225 37 E HN 0.025 nan 8.360 nan 0.000 0.420 38 D N 2.667 122.873 120.400 -0.323 0.000 2.859 38 D HA 0.372 5.015 4.640 0.005 0.000 0.223 38 D C -1.366 174.655 176.300 -0.466 0.000 1.218 38 D CA -0.255 53.568 54.000 -0.295 0.000 0.850 38 D CB 1.257 41.916 40.800 -0.235 0.000 1.656 38 D HN 0.205 nan 8.370 nan 0.000 0.484 39 F N 1.216 120.969 119.950 -0.328 0.000 2.495 39 F HA 0.516 5.046 4.527 0.005 0.000 0.327 39 F C -0.418 175.135 175.800 -0.411 0.000 1.103 39 F CA -0.599 57.267 58.000 -0.224 0.000 0.949 39 F CB 1.413 40.334 39.000 -0.130 0.000 1.142 39 F HN 0.153 nan 8.300 nan 0.000 0.457 40 Y N 1.128 121.517 120.300 0.148 0.000 2.512 40 Y HA 0.719 5.272 4.550 0.005 0.000 0.348 40 Y C -0.409 175.535 175.900 0.073 0.000 0.990 40 Y CA -1.223 56.917 58.100 0.068 0.000 1.033 40 Y CB 2.269 40.738 38.460 0.015 0.000 1.259 40 Y HN 0.373 nan 8.280 nan 0.000 0.461 41 R N 2.076 122.678 120.500 0.171 0.000 2.628 41 R HA 0.584 4.927 4.340 0.005 0.000 0.288 41 R C -1.361 174.972 176.300 0.055 0.000 0.980 41 R CA -1.152 55.012 56.100 0.107 0.000 0.891 41 R CB 2.553 32.891 30.300 0.063 0.000 1.188 41 R HN 0.481 nan 8.270 nan 0.000 0.450 42 K N 1.981 122.402 120.400 0.036 0.000 2.553 42 K HA 0.113 4.436 4.320 0.005 0.000 0.250 42 K C -1.354 175.240 176.600 -0.010 0.000 0.953 42 K CA -0.510 55.745 56.287 -0.054 0.000 0.800 42 K CB 2.527 34.900 32.500 -0.211 0.000 1.243 42 K HN 0.635 nan 8.250 nan 0.000 0.435 43 E N 4.402 124.585 120.200 -0.029 0.000 2.324 43 E HA 0.129 4.483 4.350 0.005 0.000 0.271 43 E C -0.862 175.746 176.600 0.013 0.000 1.028 43 E CA -0.085 56.320 56.400 0.009 0.000 0.890 43 E CB 0.697 30.393 29.700 -0.007 0.000 1.004 43 E HN 0.438 nan 8.360 nan 0.000 0.431 44 I N 3.657 124.271 120.570 0.073 0.000 2.603 44 I HA 0.232 4.405 4.170 0.005 0.000 0.300 44 I C -0.817 175.347 176.117 0.079 0.000 1.017 44 I CA -0.709 60.648 61.300 0.096 0.000 1.098 44 I CB 1.553 39.657 38.000 0.173 0.000 1.279 44 I HN 0.560 nan 8.210 nan 0.000 0.437 45 E N 6.130 126.369 120.200 0.066 0.000 2.121 45 E HA 0.357 4.710 4.350 0.005 0.000 0.255 45 E C -1.339 175.294 176.600 0.056 0.000 0.906 45 E CA -0.445 55.989 56.400 0.057 0.000 0.745 45 E CB 1.915 31.640 29.700 0.042 0.000 1.155 45 E HN 0.267 nan 8.360 nan 0.000 0.424 46 V N 3.385 123.328 119.914 0.047 0.000 2.435 46 V HA 0.086 4.210 4.120 0.005 0.000 0.290 46 V C 0.198 176.316 176.094 0.041 0.000 1.030 46 V CA -0.595 61.723 62.300 0.029 0.000 0.881 46 V CB 1.610 33.418 31.823 -0.024 0.000 0.983 46 V HN 0.754 nan 8.190 nan 0.000 0.445 47 D N 2.894 123.324 120.400 0.050 0.000 2.911 47 D HA -0.205 4.438 4.640 0.005 0.000 0.227 47 D C 1.044 177.377 176.300 0.055 0.000 1.164 47 D CA 1.221 55.258 54.000 0.062 0.000 0.782 47 D CB -1.224 39.629 40.800 0.088 0.000 1.094 47 D HN 0.822 nan 8.370 nan 0.000 0.425 48 S N -2.462 113.266 115.700 0.048 0.000 3.270 48 S HA -0.246 4.227 4.470 0.005 0.000 0.293 48 S C 0.310 174.939 174.600 0.048 0.000 1.278 48 S CA 1.176 59.402 58.200 0.044 0.000 1.038 48 S CB -0.895 62.327 63.200 0.037 0.000 1.218 48 S HN 0.497 nan 8.310 nan 0.000 0.659 49 S N 3.104 118.839 115.700 0.059 0.000 2.416 49 S HA 0.371 4.844 4.470 0.005 0.000 0.287 49 S C -1.844 172.804 174.600 0.079 0.000 1.139 49 S CA -0.853 57.389 58.200 0.070 0.000 1.058 49 S CB 0.783 64.036 63.200 0.087 0.000 0.967 49 S HN 0.277 nan 8.310 nan 0.000 0.495 50 P HA 0.273 nan 4.420 nan 0.000 0.276 50 P C -0.698 176.657 177.300 0.091 0.000 1.253 50 P CA -0.124 63.017 63.100 0.069 0.000 0.766 50 P CB 0.856 32.582 31.700 0.043 0.000 0.845 51 S N 1.619 117.395 115.700 0.126 0.000 2.732 51 S HA 0.612 5.085 4.470 0.005 0.000 0.293 51 S C -0.486 174.206 174.600 0.153 0.000 1.159 51 S CA -0.680 57.629 58.200 0.181 0.000 0.847 51 S CB 1.433 64.888 63.200 0.426 0.000 1.169 51 S HN 0.218 nan 8.310 nan 0.000 0.501 52 V N 1.611 121.626 119.914 0.167 0.000 2.555 52 V HA 0.501 4.624 4.120 0.005 0.000 0.302 52 V C -0.829 175.405 176.094 0.233 0.000 1.038 52 V CA -0.631 61.755 62.300 0.143 0.000 0.887 52 V CB 1.415 33.285 31.823 0.078 0.000 0.991 52 V HN 0.650 nan 8.190 nan 0.000 0.434 53 L N 3.652 124.996 121.223 0.203 0.000 2.289 53 L HA 0.535 4.878 4.340 0.005 0.000 0.285 53 L C 0.228 177.200 176.870 0.169 0.000 1.049 53 L CA -0.131 54.835 54.840 0.209 0.000 0.804 53 L CB 1.449 43.629 42.059 0.201 0.000 1.195 53 L HN 0.707 nan 8.230 nan 0.000 0.428 54 E N 4.467 124.768 120.200 0.167 0.000 2.151 54 E HA 0.476 4.829 4.350 0.005 0.000 0.275 54 E C -1.286 175.424 176.600 0.184 0.000 0.936 54 E CA -0.669 55.836 56.400 0.176 0.000 0.777 54 E CB 1.499 31.294 29.700 0.158 0.000 1.108 54 E HN 0.445 nan 8.360 nan 0.000 0.401 55 I N 4.990 125.685 120.570 0.207 0.000 2.406 55 I HA 0.265 4.438 4.170 0.005 0.000 0.290 55 I C -0.381 175.782 176.117 0.077 0.000 0.999 55 I CA -0.656 60.739 61.300 0.158 0.000 1.124 55 I CB 1.666 39.765 38.000 0.165 0.000 1.289 55 I HN 0.394 nan 8.210 nan 0.000 0.441 56 L N 5.713 126.885 121.223 -0.085 0.000 2.264 56 L HA 0.368 4.711 4.340 0.005 0.000 0.287 56 L C -0.821 175.892 176.870 -0.261 0.000 1.039 56 L CA -0.349 54.249 54.840 -0.404 0.000 0.829 56 L CB 0.904 42.668 42.059 -0.490 0.000 1.211 56 L HN 0.574 nan 8.230 nan 0.000 0.427 57 D N 3.369 123.640 120.400 -0.215 0.000 2.380 57 D HA 0.174 4.817 4.640 0.005 0.000 0.230 57 D C 0.342 176.520 176.300 -0.203 0.000 1.154 57 D CA -0.107 53.836 54.000 -0.094 0.000 0.859 57 D CB 1.050 41.905 40.800 0.091 0.000 1.045 57 D HN 0.549 nan 8.370 nan 0.000 0.495 58 T N 0.390 114.837 114.554 -0.179 0.000 2.770 58 T HA 0.671 5.024 4.350 0.005 0.000 0.281 58 T C 0.374 175.052 174.700 -0.035 0.000 0.981 58 T CA -0.954 61.042 62.100 -0.172 0.000 0.955 58 T CB 1.195 69.996 68.868 -0.111 0.000 1.060 58 T HN 0.313 nan 8.240 nan 0.000 0.531 59 A N -0.163 122.675 122.820 0.029 0.000 2.309 59 A HA 0.642 4.965 4.320 0.005 0.000 0.298 59 A C 1.350 179.049 177.584 0.191 0.000 1.165 59 A CA -0.399 51.707 52.037 0.115 0.000 0.821 59 A CB 0.318 19.422 19.000 0.174 0.000 1.102 59 A HN 1.137 nan 8.150 nan 0.000 0.500 60 G N 1.082 109.988 108.800 0.178 0.000 2.920 60 G HA2 0.167 4.130 3.960 0.005 0.000 0.208 60 G HA3 0.167 4.130 3.960 0.005 0.000 0.208 60 G C 0.511 175.520 174.900 0.181 0.000 1.159 60 G CA 0.486 45.689 45.100 0.171 0.000 0.784 60 G HN 0.675 nan 8.290 nan 0.000 0.535 61 T N 1.879 116.571 114.554 0.229 0.000 2.765 61 T HA 0.120 4.473 4.350 0.005 0.000 0.284 61 T C 1.238 176.024 174.700 0.142 0.000 0.946 61 T CA 0.137 62.360 62.100 0.206 0.000 1.185 61 T CB 0.967 70.016 68.868 0.302 0.000 0.887 61 T HN 0.467 nan 8.240 nan 0.000 0.532 62 E N 2.383 122.626 120.200 0.071 0.000 2.301 62 E HA -0.408 3.945 4.350 0.005 0.000 0.224 62 E C 2.270 178.840 176.600 -0.050 0.000 1.092 62 E CA 2.259 58.669 56.400 0.018 0.000 0.913 62 E CB -0.171 29.532 29.700 0.003 0.000 0.776 62 E HN 0.890 nan 8.360 nan 0.000 0.465 63 Q N -0.051 119.648 119.800 -0.168 0.000 2.084 63 Q HA -0.168 4.175 4.340 0.005 0.000 0.202 63 Q C 1.713 177.512 176.000 -0.335 0.000 0.978 63 Q CA 1.623 57.230 55.803 -0.326 0.000 0.844 63 Q CB -0.501 27.914 28.738 -0.539 0.000 0.898 63 Q HN 0.289 nan 8.270 nan 0.000 0.426 64 F N 1.282 121.256 119.950 0.041 0.000 2.771 64 F HA 0.220 4.750 4.527 0.005 0.000 0.299 64 F C 2.213 178.030 175.800 0.028 0.000 1.177 64 F CA 0.264 58.294 58.000 0.050 0.000 1.450 64 F CB -0.426 38.635 39.000 0.101 0.000 1.114 64 F HN 0.196 nan 8.300 nan 0.000 0.587 65 A N 0.085 122.970 122.820 0.108 0.000 2.076 65 A HA -0.207 4.116 4.320 0.005 0.000 0.220 65 A C 2.393 179.971 177.584 -0.010 0.000 1.160 65 A CA 1.713 53.783 52.037 0.056 0.000 0.653 65 A CB -1.005 18.014 19.000 0.031 0.000 0.801 65 A HN 0.412 nan 8.150 nan 0.000 0.455 66 S N -0.364 115.323 115.700 -0.022 0.000 2.383 66 S HA -0.189 4.284 4.470 0.005 0.000 0.229 66 S C 1.738 176.279 174.600 -0.099 0.000 1.030 66 S CA 1.678 59.850 58.200 -0.047 0.000 1.002 66 S CB -0.446 62.733 63.200 -0.034 0.000 0.829 66 S HN 0.453 nan 8.310 nan 0.000 0.467 67 M N 0.912 120.418 119.600 -0.156 0.000 2.492 67 M HA 0.193 4.676 4.480 0.005 0.000 0.262 67 M C 2.249 178.115 176.300 -0.723 0.000 1.090 67 M CA 0.613 55.655 55.300 -0.431 0.000 1.110 67 M CB -0.995 31.304 32.600 -0.502 0.000 1.407 67 M HN 0.412 nan 8.290 nan 0.000 0.470 68 R N 0.916 121.182 120.500 -0.391 0.000 2.096 68 R HA -0.155 4.188 4.340 0.005 0.000 0.235 68 R C 1.429 177.661 176.300 -0.114 0.000 1.127 68 R CA 1.461 57.444 56.100 -0.196 0.000 0.968 68 R CB 0.031 30.336 30.300 0.009 0.000 0.861 68 R HN 0.328 nan 8.270 nan 0.000 0.440 69 D N 0.321 120.653 120.400 -0.113 0.000 2.144 69 D HA -0.162 4.481 4.640 0.005 0.000 0.199 69 D C 1.848 178.134 176.300 -0.022 0.000 0.984 69 D CA 1.001 54.968 54.000 -0.055 0.000 0.834 69 D CB 0.024 40.794 40.800 -0.050 0.000 0.955 69 D HN 0.171 nan 8.370 nan 0.000 0.465 70 L N 0.352 121.529 121.223 -0.078 0.000 2.056 70 L HA -0.171 4.172 4.340 0.005 0.000 0.207 70 L C 2.319 179.287 176.870 0.164 0.000 1.078 70 L CA 1.174 56.019 54.840 0.008 0.000 0.749 70 L CB -1.021 41.021 42.059 -0.028 0.000 0.901 70 L HN 0.050 nan 8.230 nan 0.000 0.433 71 Y N -0.393 119.980 120.300 0.122 0.000 2.165 71 Y HA -0.204 4.349 4.550 0.005 0.000 0.286 71 Y C 2.523 178.571 175.900 0.248 0.000 1.155 71 Y CA 0.672 58.871 58.100 0.165 0.000 1.164 71 Y CB -1.092 37.455 38.460 0.143 0.000 0.978 71 Y HN 0.119 nan 8.280 nan 0.000 0.513 72 I N -0.343 120.441 120.570 0.357 0.000 2.252 72 I HA -0.274 3.900 4.170 0.005 0.000 0.245 72 I C 2.405 178.700 176.117 0.297 0.000 1.102 72 I CA 1.403 62.867 61.300 0.274 0.000 1.385 72 I CB -0.359 37.607 38.000 -0.056 0.000 1.064 72 I HN 0.082 nan 8.210 nan 0.000 0.414 73 K N 0.880 121.397 120.400 0.195 0.000 2.025 73 K HA -0.091 4.232 4.320 0.005 0.000 0.207 73 K C 1.352 178.067 176.600 0.192 0.000 1.049 73 K CA 1.220 57.606 56.287 0.165 0.000 0.933 73 K CB 0.020 32.584 32.500 0.107 0.000 0.714 73 K HN 0.194 nan 8.250 nan 0.000 0.438 74 N N 0.314 119.138 118.700 0.206 0.000 2.551 74 N HA 0.020 4.763 4.740 0.005 0.000 0.199 74 N C -0.173 175.442 175.510 0.175 0.000 1.277 74 N CA 0.479 53.639 53.050 0.184 0.000 0.870 74 N CB 0.671 39.281 38.487 0.205 0.000 1.028 74 N HN 0.185 nan 8.380 nan 0.000 0.452 75 G N -0.864 108.053 108.800 0.195 0.000 2.612 75 G HA2 0.409 4.372 3.960 0.005 0.000 0.298 75 G HA3 0.409 4.372 3.960 0.005 0.000 0.298 75 G C 0.035 174.908 174.900 -0.045 0.000 1.336 75 G CA -0.359 44.764 45.100 0.038 0.000 0.953 75 G HN 0.007 nan 8.290 nan 0.000 0.482 76 Q N -0.161 119.518 119.800 -0.201 0.000 2.462 76 Q HA 0.271 4.615 4.340 0.005 0.000 0.224 76 Q C 1.179 177.050 176.000 -0.215 0.000 0.911 76 Q CA 0.503 56.254 55.803 -0.086 0.000 0.925 76 Q CB 1.126 29.875 28.738 0.019 0.000 1.063 76 Q HN 0.617 nan 8.270 nan 0.000 0.572 77 G N -0.091 108.455 108.800 -0.423 0.000 2.448 77 G HA2 0.613 4.576 3.960 0.005 0.000 0.324 77 G HA3 0.613 4.576 3.960 0.005 0.000 0.324 77 G C -1.406 173.064 174.900 -0.716 0.000 1.203 77 G CA -0.403 44.480 45.100 -0.362 0.000 0.954 77 G HN 0.006 nan 8.290 nan 0.000 0.480 78 F N 0.689 120.630 119.950 -0.015 0.000 2.539 78 F HA 0.472 5.002 4.527 0.005 0.000 0.318 78 F C 0.165 175.943 175.800 -0.037 0.000 1.135 78 F CA -0.732 57.255 58.000 -0.022 0.000 0.915 78 F CB 2.354 41.335 39.000 -0.032 0.000 1.176 78 F HN 0.153 nan 8.300 nan 0.000 0.440 79 I N 4.840 125.451 120.570 0.068 0.000 2.304 79 I HA 0.296 4.469 4.170 0.005 0.000 0.291 79 I C -0.820 175.342 176.117 0.075 0.000 1.018 79 I CA -0.435 60.863 61.300 -0.003 0.000 1.260 79 I CB 1.024 38.928 38.000 -0.159 0.000 1.390 79 I HN 0.419 nan 8.210 nan 0.000 0.475 80 L N 7.689 128.987 121.223 0.125 0.000 2.262 80 L HA 0.448 4.791 4.340 0.005 0.000 0.288 80 L C -0.469 176.515 176.870 0.189 0.000 1.035 80 L CA -0.638 54.312 54.840 0.184 0.000 0.820 80 L CB 1.371 43.594 42.059 0.274 0.000 1.204 80 L HN 0.288 nan 8.230 nan 0.000 0.424 81 V N 3.625 123.626 119.914 0.145 0.000 2.427 81 V HA 0.414 4.537 4.120 0.005 0.000 0.286 81 V C -0.512 175.703 176.094 0.202 0.000 1.034 81 V CA -0.681 61.673 62.300 0.090 0.000 0.893 81 V CB 1.128 32.966 31.823 0.026 0.000 0.982 81 V HN 0.570 nan 8.190 nan 0.000 0.452 82 Y N 1.676 122.059 120.300 0.138 0.000 2.562 82 Y HA 0.788 5.341 4.550 0.005 0.000 0.343 82 Y C 0.088 176.053 175.900 0.107 0.000 1.025 82 Y CA -1.322 56.872 58.100 0.156 0.000 1.082 82 Y CB 1.733 40.359 38.460 0.278 0.000 1.264 82 Y HN 0.464 nan 8.280 nan 0.000 0.478 83 S N 2.155 117.989 115.700 0.222 0.000 2.475 83 S HA 0.271 4.744 4.470 0.005 0.000 0.281 83 S C 0.657 175.397 174.600 0.233 0.000 1.198 83 S CA -0.804 57.464 58.200 0.114 0.000 1.063 83 S CB 0.072 63.323 63.200 0.084 0.000 0.972 83 S HN 0.779 nan 8.310 nan 0.000 0.486 84 L N 4.961 126.259 121.223 0.126 0.000 2.465 84 L HA 0.184 4.527 4.340 0.005 0.000 0.224 84 L C 1.460 178.387 176.870 0.096 0.000 1.145 84 L CA 0.940 55.892 54.840 0.186 0.000 0.834 84 L CB -1.189 40.943 42.059 0.121 0.000 0.944 84 L HN 0.552 nan 8.230 nan 0.000 0.451 85 V N -2.017 117.936 119.914 0.064 0.000 3.337 85 V HA 0.362 4.485 4.120 0.005 0.000 0.343 85 V C 0.284 176.408 176.094 0.049 0.000 1.302 85 V CA 0.023 62.346 62.300 0.039 0.000 1.268 85 V CB -1.316 30.517 31.823 0.017 0.000 1.185 85 V HN 0.628 nan 8.190 nan 0.000 0.447 86 N N 1.540 120.289 118.700 0.082 0.000 2.875 86 N HA 0.132 4.875 4.740 0.005 0.000 0.253 86 N C 0.675 176.249 175.510 0.107 0.000 1.296 86 N CA 0.141 53.238 53.050 0.079 0.000 0.816 86 N CB 2.044 40.579 38.487 0.081 0.000 1.504 86 N HN 0.448 nan 8.380 nan 0.000 0.582 87 Q N 1.391 121.236 119.800 0.075 0.000 2.369 87 Q HA -0.047 4.296 4.340 0.005 0.000 0.206 87 Q C 1.460 177.530 176.000 0.117 0.000 0.963 87 Q CA 1.313 57.170 55.803 0.091 0.000 0.894 87 Q CB -0.010 28.752 28.738 0.041 0.000 0.965 87 Q HN 0.534 nan 8.270 nan 0.000 0.475 88 Q N 1.319 121.171 119.800 0.087 0.000 2.119 88 Q HA -0.113 4.230 4.340 0.005 0.000 0.201 88 Q C 1.993 178.046 176.000 0.088 0.000 0.972 88 Q CA 2.020 57.866 55.803 0.071 0.000 0.847 88 Q CB -0.463 28.307 28.738 0.053 0.000 0.903 88 Q HN 0.574 nan 8.270 nan 0.000 0.433 89 S N -0.881 114.895 115.700 0.126 0.000 2.402 89 S HA -0.136 4.337 4.470 0.005 0.000 0.229 89 S C 1.821 176.545 174.600 0.207 0.000 1.021 89 S CA 0.850 59.147 58.200 0.163 0.000 0.974 89 S CB -0.715 62.598 63.200 0.188 0.000 0.800 89 S HN 0.464 nan 8.310 nan 0.000 0.484 90 F N 2.571 122.520 119.950 -0.003 0.000 2.186 90 F HA 0.036 4.565 4.527 0.003 0.000 0.299 90 F C 2.533 178.244 175.800 -0.148 0.000 1.090 90 F CA 1.418 59.278 58.000 -0.233 0.000 1.307 90 F CB -0.389 38.348 39.000 -0.439 0.000 1.019 90 F HN 0.155 nan 8.300 nan 0.000 0.489 91 Q N 0.013 119.759 119.800 -0.089 0.000 2.187 91 Q HA -0.119 4.224 4.340 0.005 0.000 0.199 91 Q C 1.715 177.649 176.000 -0.110 0.000 0.957 91 Q CA 1.272 56.983 55.803 -0.154 0.000 0.857 91 Q CB -0.634 28.082 28.738 -0.037 0.000 0.929 91 Q HN 0.428 nan 8.270 nan 0.000 0.453 92 D N 0.253 120.633 120.400 -0.033 0.000 2.310 92 D HA -0.083 4.560 4.640 0.005 0.000 0.212 92 D C 1.587 177.899 176.300 0.020 0.000 0.965 92 D CA 0.397 54.402 54.000 0.008 0.000 0.879 92 D CB 0.096 40.925 40.800 0.048 0.000 0.921 92 D HN 0.146 nan 8.370 nan 0.000 0.510 93 I N 0.772 121.342 120.570 0.001 0.000 2.876 93 I HA -0.099 4.074 4.170 0.005 0.000 0.264 93 I C 1.865 178.101 176.117 0.198 0.000 1.204 93 I CA 0.773 62.136 61.300 0.104 0.000 1.485 93 I CB 0.120 38.218 38.000 0.163 0.000 1.103 93 I HN -0.177 nan 8.210 nan 0.000 0.446 94 K N 1.032 121.455 120.400 0.037 0.000 2.026 94 K HA -0.087 4.236 4.320 0.005 0.000 0.208 94 K C -0.496 176.230 176.600 0.210 0.000 1.048 94 K CA 1.676 58.075 56.287 0.186 0.000 0.929 94 K CB -1.531 30.911 32.500 -0.096 0.000 0.713 94 K HN 0.327 nan 8.250 nan 0.000 0.439 95 P HA -0.148 nan 4.420 nan 0.000 0.220 95 P C 1.245 178.525 177.300 -0.034 0.000 1.148 95 P CA 1.437 64.545 63.100 0.013 0.000 0.803 95 P CB -0.020 31.678 31.700 -0.003 0.000 0.782 96 M N -1.121 118.465 119.600 -0.023 0.000 2.229 96 M HA -0.105 4.378 4.480 0.005 0.000 0.264 96 M C 2.593 178.742 176.300 -0.252 0.000 1.063 96 M CA 1.325 56.568 55.300 -0.095 0.000 1.114 96 M CB -0.446 32.134 32.600 -0.033 0.000 1.387 96 M HN -0.129 nan 8.290 nan 0.000 0.420 97 R N 0.884 121.121 120.500 -0.440 0.000 2.081 97 R HA -0.160 4.183 4.340 0.005 0.000 0.235 97 R C 1.213 177.214 176.300 -0.498 0.000 1.131 97 R CA 1.774 57.428 56.100 -0.742 0.000 0.960 97 R CB -0.352 28.950 30.300 -1.663 0.000 0.856 97 R HN 0.373 nan 8.270 nan 0.000 0.436 98 D N 0.234 120.425 120.400 -0.348 0.000 2.183 98 D HA -0.174 4.469 4.640 0.005 0.000 0.203 98 D C 1.826 178.014 176.300 -0.186 0.000 0.969 98 D CA 0.761 54.627 54.000 -0.224 0.000 0.842 98 D CB -0.191 40.533 40.800 -0.126 0.000 0.957 98 D HN 0.417 nan 8.370 nan 0.000 0.484 99 Q N 0.533 120.227 119.800 -0.176 0.000 2.084 99 Q HA -0.130 4.213 4.340 0.005 0.000 0.202 99 Q C 2.338 178.211 176.000 -0.212 0.000 0.978 99 Q CA 0.823 56.532 55.803 -0.155 0.000 0.844 99 Q CB -0.057 28.608 28.738 -0.123 0.000 0.898 99 Q HN 0.268 nan 8.270 nan 0.000 0.426 100 I N 0.624 121.005 120.570 -0.315 0.000 2.163 100 I HA -0.331 3.842 4.170 0.005 0.000 0.243 100 I C 2.218 178.139 176.117 -0.327 0.000 1.085 100 I CA 1.253 62.292 61.300 -0.435 0.000 1.347 100 I CB -0.242 37.373 38.000 -0.641 0.000 1.044 100 I HN 0.296 nan 8.210 nan 0.000 0.408 101 I N 0.769 121.166 120.570 -0.288 0.000 2.493 101 I HA -0.249 3.924 4.170 0.005 0.000 0.254 101 I C 2.728 178.762 176.117 -0.139 0.000 1.160 101 I CA 0.983 62.149 61.300 -0.224 0.000 1.445 101 I CB -0.506 37.363 38.000 -0.219 0.000 1.086 101 I HN 0.338 nan 8.210 nan 0.000 0.433 102 R N 0.973 121.402 120.500 -0.119 0.000 2.115 102 R HA -0.084 4.259 4.340 0.005 0.000 0.230 102 R C 1.870 178.139 176.300 -0.052 0.000 1.111 102 R CA 1.351 57.408 56.100 -0.072 0.000 0.976 102 R CB -0.726 29.535 30.300 -0.064 0.000 0.870 102 R HN 0.180 nan 8.270 nan 0.000 0.445 103 V N 1.231 121.103 119.914 -0.071 0.000 2.446 103 V HA -0.061 4.062 4.120 0.005 0.000 0.244 103 V C 1.943 178.038 176.094 0.001 0.000 1.039 103 V CA 1.367 63.645 62.300 -0.036 0.000 1.045 103 V CB -0.141 31.651 31.823 -0.052 0.000 0.681 103 V HN 0.198 nan 8.190 nan 0.000 0.459 104 K N 0.152 120.537 120.400 -0.025 0.000 2.296 104 K HA 0.080 4.403 4.320 0.005 0.000 0.200 104 K C 1.198 177.885 176.600 0.144 0.000 1.048 104 K CA 0.262 56.579 56.287 0.050 0.000 0.966 104 K CB -0.235 32.215 32.500 -0.083 0.000 0.754 104 K HN 0.410 nan 8.250 nan 0.000 0.466 105 R N -0.992 119.544 120.500 0.059 0.000 3.977 105 R HA -0.227 4.116 4.340 0.005 0.000 0.428 105 R C -0.318 176.083 176.300 0.168 0.000 1.079 105 R CA 1.698 57.854 56.100 0.093 0.000 1.269 105 R CB -2.351 28.006 30.300 0.094 0.000 1.856 105 R HN 0.367 nan 8.270 nan 0.000 0.551 106 Y N -2.406 117.891 120.300 -0.005 0.000 2.602 106 Y HA 0.629 5.181 4.550 0.004 0.000 0.342 106 Y C 0.943 176.838 175.900 -0.008 0.000 1.029 106 Y CA -1.603 56.498 58.100 0.000 0.000 1.080 106 Y CB 1.029 39.497 38.460 0.014 0.000 1.284 106 Y HN -0.275 nan 8.280 nan 0.000 0.485 107 E N 0.573 120.774 120.200 0.002 0.000 2.076 107 E HA 0.046 4.399 4.350 0.005 0.000 0.190 107 E C -0.009 176.507 176.600 -0.140 0.000 0.979 107 E CA 1.128 57.483 56.400 -0.075 0.000 0.807 107 E CB 0.045 29.748 29.700 0.005 0.000 0.761 107 E HN 0.499 nan 8.360 nan 0.000 0.454 108 K N 1.594 121.963 120.400 -0.052 0.000 2.278 108 K HA 0.165 4.489 4.320 0.005 0.000 0.237 108 K C -0.995 175.520 176.600 -0.142 0.000 1.229 108 K CA -0.168 56.111 56.287 -0.013 0.000 1.155 108 K CB 0.173 32.761 32.500 0.146 0.000 1.590 108 K HN -0.055 nan 8.250 nan 0.000 0.290 109 V N 2.926 122.682 119.914 -0.263 0.000 2.607 109 V HA 0.145 4.268 4.120 0.005 0.000 0.289 109 V C -2.091 174.009 176.094 0.010 0.000 1.053 109 V CA -2.119 60.077 62.300 -0.174 0.000 0.996 109 V CB 1.017 32.733 31.823 -0.178 0.000 0.995 109 V HN 0.433 nan 8.190 nan 0.000 0.476 110 P HA 0.199 nan 4.420 nan 0.000 0.269 110 P C -0.693 176.667 177.300 0.100 0.000 1.263 110 P CA 0.268 63.413 63.100 0.075 0.000 0.813 110 P CB 0.251 31.982 31.700 0.051 0.000 0.868 111 V N 2.189 122.155 119.914 0.087 0.000 2.864 111 V HA 0.640 4.763 4.120 0.005 0.000 0.314 111 V C -0.462 175.694 176.094 0.103 0.000 1.073 111 V CA -0.981 61.383 62.300 0.106 0.000 0.956 111 V CB 2.565 34.422 31.823 0.058 0.000 1.023 111 V HN 0.190 nan 8.190 nan 0.000 0.435 112 I N 3.332 123.963 120.570 0.100 0.000 2.498 112 I HA 0.430 4.603 4.170 0.005 0.000 0.290 112 I C -1.075 175.148 176.117 0.177 0.000 1.032 112 I CA -0.768 60.593 61.300 0.103 0.000 1.073 112 I CB 2.063 40.054 38.000 -0.015 0.000 1.251 112 I HN 0.562 nan 8.210 nan 0.000 0.426 113 L N 8.043 129.440 121.223 0.291 0.000 2.292 113 L HA 0.521 4.864 4.340 0.005 0.000 0.284 113 L C -0.717 176.273 176.870 0.200 0.000 1.065 113 L CA -0.072 55.005 54.840 0.395 0.000 0.806 113 L CB 1.359 43.762 42.059 0.573 0.000 1.175 113 L HN 0.303 nan 8.230 nan 0.000 0.431 114 V N 4.561 124.510 119.914 0.058 0.000 2.487 114 V HA 0.583 4.706 4.120 0.005 0.000 0.298 114 V C 0.485 176.224 176.094 -0.591 0.000 1.028 114 V CA -0.524 61.619 62.300 -0.262 0.000 0.860 114 V CB 1.539 33.227 31.823 -0.226 0.000 0.991 114 V HN 0.895 nan 8.190 nan 0.000 0.427 115 G N 3.067 111.368 108.800 -0.831 0.000 2.475 115 G HA2 0.352 4.315 3.960 0.005 0.000 0.322 115 G HA3 0.352 4.315 3.960 0.005 0.000 0.322 115 G C -0.282 174.294 174.900 -0.540 0.000 1.044 115 G CA -0.266 44.150 45.100 -1.140 0.000 1.047 115 G HN 0.623 nan 8.290 nan 0.000 0.436 116 N N 1.303 119.760 118.700 -0.405 0.000 2.458 116 N HA 0.304 5.047 4.740 0.005 0.000 0.271 116 N C 0.597 176.027 175.510 -0.133 0.000 1.210 116 N CA -0.463 52.461 53.050 -0.211 0.000 0.978 116 N CB 0.464 38.871 38.487 -0.134 0.000 1.206 116 N HN 0.502 nan 8.380 nan 0.000 0.536 117 K N -0.788 119.558 120.400 -0.090 0.000 3.263 117 K HA -0.129 4.194 4.320 0.005 0.000 0.277 117 K C 0.203 176.762 176.600 -0.068 0.000 1.207 117 K CA 0.310 56.560 56.287 -0.062 0.000 0.818 117 K CB -2.265 30.218 32.500 -0.029 0.000 1.313 117 K HN 0.281 nan 8.250 nan 0.000 0.512 118 V N 1.862 121.724 119.914 -0.087 0.000 2.913 118 V HA -0.194 3.929 4.120 0.005 0.000 0.260 118 V C 2.260 178.315 176.094 -0.066 0.000 1.098 118 V CA 2.394 64.650 62.300 -0.074 0.000 1.121 118 V CB -0.194 31.575 31.823 -0.091 0.000 0.714 118 V HN 0.504 nan 8.190 nan 0.000 0.487 119 D N -0.066 120.286 120.400 -0.079 0.000 2.310 119 D HA -0.160 4.483 4.640 0.005 0.000 0.212 119 D C 1.160 177.423 176.300 -0.061 0.000 0.965 119 D CA 0.768 54.721 54.000 -0.079 0.000 0.879 119 D CB -0.256 40.476 40.800 -0.113 0.000 0.921 119 D HN 0.490 nan 8.370 nan 0.000 0.510 120 L N 1.003 122.196 121.223 -0.050 0.000 3.029 120 L HA 0.218 4.561 4.340 0.005 0.000 0.231 120 L C 1.430 178.284 176.870 -0.025 0.000 1.327 120 L CA -0.339 54.481 54.840 -0.034 0.000 1.166 120 L CB 0.421 42.465 42.059 -0.026 0.000 1.532 120 L HN -0.187 nan 8.230 nan 0.000 0.473 121 E N 0.917 121.100 120.200 -0.028 0.000 2.204 121 E HA -0.167 4.187 4.350 0.005 0.000 0.195 121 E C 1.774 178.364 176.600 -0.016 0.000 0.990 121 E CA 1.044 57.431 56.400 -0.022 0.000 0.821 121 E CB 0.183 29.868 29.700 -0.024 0.000 0.750 121 E HN 0.508 nan 8.360 nan 0.000 0.477 122 S N 0.681 116.371 115.700 -0.016 0.000 2.977 122 S HA -0.086 4.387 4.470 0.005 0.000 0.241 122 S C 0.226 174.820 174.600 -0.010 0.000 0.994 122 S CA 0.522 58.714 58.200 -0.012 0.000 1.054 122 S CB -0.795 62.398 63.200 -0.012 0.000 0.818 122 S HN 0.356 nan 8.310 nan 0.000 0.534 123 R N -0.259 120.238 120.500 -0.005 0.000 8.653 123 R HA -0.103 4.240 4.340 0.005 0.000 0.257 123 R C -0.721 175.575 176.300 -0.008 0.000 0.807 123 R CA 0.153 56.251 56.100 -0.003 0.000 2.109 123 R CB -0.801 29.495 30.300 -0.008 0.000 1.199 123 R HN 0.367 nan 8.270 nan 0.000 1.031 124 E N 1.949 122.146 120.200 -0.004 0.000 2.307 124 E HA 0.095 4.448 4.350 0.005 0.000 0.195 124 E C -0.090 176.479 176.600 -0.052 0.000 0.975 124 E CA 0.820 57.210 56.400 -0.016 0.000 0.878 124 E CB 0.752 30.453 29.700 0.002 0.000 0.845 124 E HN 0.297 nan 8.360 nan 0.000 0.488 125 V N 2.585 122.458 119.914 -0.067 0.000 2.384 125 V HA 0.155 4.278 4.120 0.005 0.000 0.287 125 V C 0.054 176.063 176.094 -0.141 0.000 1.020 125 V CA -0.935 61.251 62.300 -0.191 0.000 0.850 125 V CB 1.427 33.044 31.823 -0.342 0.000 0.987 125 V HN 0.110 nan 8.190 nan 0.000 0.436 126 S N 3.046 118.643 115.700 -0.173 0.000 2.576 126 S HA 0.190 4.663 4.470 0.005 0.000 0.276 126 S C 1.399 175.932 174.600 -0.111 0.000 1.339 126 S CA -0.141 57.993 58.200 -0.111 0.000 1.039 126 S CB 1.200 64.335 63.200 -0.108 0.000 0.902 126 S HN 0.695 nan 8.310 nan 0.000 0.516 127 S N 2.904 118.599 115.700 -0.009 0.000 2.393 127 S HA -0.212 4.261 4.470 0.005 0.000 0.235 127 S C 2.062 176.595 174.600 -0.110 0.000 1.061 127 S CA 2.109 60.346 58.200 0.062 0.000 1.129 127 S CB -0.975 62.276 63.200 0.085 0.000 1.011 127 S HN 0.822 nan 8.310 nan 0.000 0.436 128 S N 1.070 116.696 115.700 -0.124 0.000 2.447 128 S HA -0.062 4.411 4.470 0.005 0.000 0.233 128 S C 1.745 176.204 174.600 -0.236 0.000 1.006 128 S CA 0.716 58.816 58.200 -0.168 0.000 0.957 128 S CB -0.249 62.889 63.200 -0.104 0.000 0.773 128 S HN 0.526 nan 8.310 nan 0.000 0.507 129 E N 0.919 120.950 120.200 -0.281 0.000 2.046 129 E HA -0.058 4.295 4.350 0.005 0.000 0.190 129 E C 2.426 178.797 176.600 -0.382 0.000 0.982 129 E CA 0.870 57.076 56.400 -0.323 0.000 0.800 129 E CB -0.362 29.055 29.700 -0.472 0.000 0.756 129 E HN 0.553 nan 8.360 nan 0.000 0.449 130 G N 0.948 109.397 108.800 -0.584 0.000 2.404 130 G HA2 -0.279 3.684 3.960 0.005 0.000 0.215 130 G HA3 -0.279 3.684 3.960 0.005 0.000 0.215 130 G C 1.596 175.839 174.900 -1.094 0.000 1.174 130 G CA 0.577 45.300 45.100 -0.627 0.000 0.780 130 G HN 0.063 nan 8.290 nan 0.000 0.537 131 R N 0.351 120.109 120.500 -1.236 0.000 2.103 131 R HA -0.043 4.300 4.340 0.005 0.000 0.242 131 R C 2.929 178.983 176.300 -0.411 0.000 1.142 131 R CA 1.593 57.197 56.100 -0.825 0.000 0.960 131 R CB -0.307 29.753 30.300 -0.400 0.000 0.858 131 R HN 0.345 nan 8.270 nan 0.000 0.439 132 A N 0.276 122.902 122.820 -0.322 0.000 1.898 132 A HA -0.133 4.190 4.320 0.005 0.000 0.216 132 A C 1.975 179.417 177.584 -0.237 0.000 1.181 132 A CA 1.038 52.949 52.037 -0.210 0.000 0.620 132 A CB -0.557 18.346 19.000 -0.162 0.000 0.819 132 A HN 0.305 nan 8.150 nan 0.000 0.442 133 L N -0.044 120.992 121.223 -0.312 0.000 2.042 133 L HA -0.100 4.243 4.340 0.005 0.000 0.210 133 L C 2.686 179.220 176.870 -0.559 0.000 1.076 133 L CA 2.224 56.753 54.840 -0.518 0.000 0.749 133 L CB -0.790 40.903 42.059 -0.610 0.000 0.893 133 L HN 0.351 nan 8.230 nan 0.000 0.432 134 A N -1.179 121.450 122.820 -0.318 0.000 1.933 134 A HA -0.227 4.096 4.320 0.005 0.000 0.218 134 A C 2.246 179.861 177.584 0.052 0.000 1.175 134 A CA 1.807 53.832 52.037 -0.020 0.000 0.628 134 A CB -0.569 18.486 19.000 0.092 0.000 0.814 134 A HN 0.501 nan 8.150 nan 0.000 0.444 135 E N -0.306 119.876 120.200 -0.030 0.000 2.230 135 E HA -0.065 4.288 4.350 0.005 0.000 0.192 135 E C 1.884 178.506 176.600 0.036 0.000 0.987 135 E CA 1.013 57.424 56.400 0.019 0.000 0.841 135 E CB -0.198 29.498 29.700 -0.007 0.000 0.783 135 E HN 0.718 nan 8.360 nan 0.000 0.481 136 E N -0.943 119.255 120.200 -0.004 0.000 2.110 136 E HA -0.165 4.188 4.350 0.005 0.000 0.193 136 E C 0.801 177.530 176.600 0.215 0.000 0.988 136 E CA 1.002 57.434 56.400 0.053 0.000 0.804 136 E CB -0.093 29.600 29.700 -0.012 0.000 0.745 136 E HN 0.325 nan 8.360 nan 0.000 0.458 137 W N 0.195 121.493 121.300 -0.004 0.000 3.077 137 W HA 0.257 4.917 4.660 0.001 0.000 0.245 137 W C 1.400 177.929 176.519 0.018 0.000 1.316 137 W CA 0.880 58.226 57.345 0.003 0.000 1.537 137 W CB -0.463 29.003 29.460 0.010 0.000 1.131 137 W HN 0.295 nan 8.180 nan 0.000 0.695 138 G N 0.425 109.357 108.800 0.219 0.000 2.187 138 G HA2 -0.341 3.622 3.960 0.005 0.000 0.261 138 G HA3 -0.341 3.622 3.960 0.005 0.000 0.261 138 G C 0.457 175.451 174.900 0.156 0.000 1.000 138 G CA 0.489 45.678 45.100 0.148 0.000 0.718 138 G HN 0.377 nan 8.290 nan 0.000 0.519 139 C N -2.395 117.031 119.300 0.210 0.000 2.407 139 C HA 0.942 5.405 4.460 0.005 0.000 0.366 139 C C -1.654 173.450 174.990 0.190 0.000 1.213 139 C CA -2.685 56.451 59.018 0.198 0.000 2.011 139 C CB 1.482 29.374 27.740 0.253 0.000 2.306 139 C HN 0.214 nan 8.230 nan 0.000 0.527 140 P HA 0.338 nan 4.420 nan 0.000 0.272 140 P C -1.105 176.335 177.300 0.234 0.000 1.230 140 P CA 0.138 63.332 63.100 0.157 0.000 0.788 140 P CB 0.194 31.948 31.700 0.089 0.000 0.949 141 F N 2.635 122.616 119.950 0.052 0.000 2.540 141 F HA 0.649 5.180 4.527 0.007 0.000 0.317 141 F C -1.030 174.777 175.800 0.012 0.000 1.104 141 F CA -0.755 57.275 58.000 0.051 0.000 0.913 141 F CB 1.258 40.293 39.000 0.057 0.000 1.170 141 F HN 0.143 nan 8.300 nan 0.000 0.450 142 M N 4.677 123.778 119.600 -0.832 0.000 2.433 142 M HA 0.359 4.842 4.480 0.005 0.000 0.290 142 M C -1.397 174.383 176.300 -0.866 0.000 1.173 142 M CA -0.602 54.302 55.300 -0.661 0.000 0.905 142 M CB 2.915 35.303 32.600 -0.353 0.000 1.692 142 M HN 0.518 nan 8.290 nan 0.000 0.462 143 E N 1.818 121.667 120.200 -0.585 0.000 2.166 143 E HA 0.561 4.914 4.350 0.005 0.000 0.275 143 E C -0.752 175.687 176.600 -0.268 0.000 0.941 143 E CA -0.531 55.620 56.400 -0.415 0.000 0.784 143 E CB 2.090 31.638 29.700 -0.253 0.000 1.115 143 E HN 0.678 nan 8.360 nan 0.000 0.399 144 T N -0.979 113.433 114.554 -0.237 0.000 2.907 144 T HA 0.559 4.912 4.350 0.005 0.000 0.290 144 T C -0.387 174.234 174.700 -0.133 0.000 1.066 144 T CA -0.969 61.029 62.100 -0.170 0.000 1.012 144 T CB 1.814 70.581 68.868 -0.168 0.000 1.184 144 T HN 0.226 nan 8.240 nan 0.000 0.522 145 S N -0.457 115.179 115.700 -0.106 0.000 2.605 145 S HA 0.574 5.047 4.470 0.005 0.000 0.308 145 S C 1.229 175.783 174.600 -0.077 0.000 1.113 145 S CA -0.262 57.874 58.200 -0.107 0.000 1.049 145 S CB 0.789 63.912 63.200 -0.128 0.000 1.001 145 S HN 1.147 nan 8.310 nan 0.000 0.480 146 A N 4.777 127.583 122.820 -0.023 0.000 2.186 146 A HA -0.042 4.281 4.320 0.005 0.000 0.219 146 A C 1.810 179.419 177.584 0.042 0.000 1.159 146 A CA 1.259 53.351 52.037 0.093 0.000 0.680 146 A CB -0.386 18.783 19.000 0.283 0.000 0.787 146 A HN 0.870 nan 8.150 nan 0.000 0.467 147 K N -0.250 119.996 120.400 -0.256 0.000 2.432 147 K HA 0.031 4.354 4.320 0.005 0.000 0.196 147 K C 0.500 177.023 176.600 -0.127 0.000 1.038 147 K CA 0.567 56.639 56.287 -0.357 0.000 0.986 147 K CB 0.077 32.244 32.500 -0.554 0.000 0.782 147 K HN 0.316 nan 8.250 nan 0.000 0.485 148 S N 0.936 116.595 115.700 -0.069 0.000 2.461 148 S HA 0.152 4.625 4.470 0.005 0.000 0.322 148 S C 0.691 175.301 174.600 0.017 0.000 1.063 148 S CA -0.665 57.517 58.200 -0.031 0.000 1.120 148 S CB 1.151 64.324 63.200 -0.045 0.000 0.968 148 S HN 0.036 nan 8.310 nan 0.000 0.467 149 K N 3.784 124.204 120.400 0.034 0.000 2.020 149 K HA -0.110 4.213 4.320 0.005 0.000 0.212 149 K C 1.757 178.397 176.600 0.067 0.000 1.050 149 K CA 2.752 59.075 56.287 0.062 0.000 0.929 149 K CB -1.102 31.424 32.500 0.044 0.000 0.714 149 K HN 0.677 nan 8.250 nan 0.000 0.443 150 T N 0.875 115.452 114.554 0.038 0.000 2.737 150 T HA -0.195 4.159 4.350 0.005 0.000 0.269 150 T C 1.875 176.590 174.700 0.025 0.000 1.040 150 T CA 1.949 64.068 62.100 0.031 0.000 1.142 150 T CB -0.193 68.681 68.868 0.011 0.000 0.861 150 T HN 0.241 nan 8.240 nan 0.000 0.456 151 M N 0.113 119.718 119.600 0.008 0.000 2.288 151 M HA -0.006 4.478 4.480 0.005 0.000 0.266 151 M C 2.378 178.671 176.300 -0.011 0.000 1.072 151 M CA 0.902 56.189 55.300 -0.021 0.000 1.132 151 M CB -0.169 32.401 32.600 -0.050 0.000 1.386 151 M HN 0.108 nan 8.290 nan 0.000 0.432 152 V N 0.198 120.141 119.914 0.049 0.000 2.379 152 V HA -0.236 3.887 4.120 0.005 0.000 0.245 152 V C 1.602 177.811 176.094 0.192 0.000 1.044 152 V CA 1.723 64.093 62.300 0.117 0.000 1.036 152 V CB -0.649 31.298 31.823 0.206 0.000 0.664 152 V HN 0.352 nan 8.190 nan 0.000 0.453 153 D N 0.015 120.545 120.400 0.217 0.000 2.116 153 D HA -0.213 4.430 4.640 0.005 0.000 0.193 153 D C 2.194 178.559 176.300 0.108 0.000 0.998 153 D CA 1.476 55.620 54.000 0.240 0.000 0.836 153 D CB -0.180 40.739 40.800 0.197 0.000 0.951 153 D HN 0.383 nan 8.370 nan 0.000 0.449 154 E N -0.271 119.953 120.200 0.040 0.000 2.153 154 E HA -0.110 4.243 4.350 0.005 0.000 0.194 154 E C 1.847 178.400 176.600 -0.078 0.000 0.988 154 E CA 0.217 56.610 56.400 -0.012 0.000 0.811 154 E CB -0.211 29.474 29.700 -0.025 0.000 0.746 154 E HN 0.207 nan 8.360 nan 0.000 0.466 155 L N -0.722 120.417 121.223 -0.140 0.000 2.005 155 L HA -0.046 4.297 4.340 0.005 0.000 0.207 155 L C 1.802 178.426 176.870 -0.409 0.000 1.072 155 L CA 1.736 56.393 54.840 -0.306 0.000 0.744 155 L CB -0.672 41.131 42.059 -0.428 0.000 0.895 155 L HN 0.098 nan 8.230 nan 0.000 0.433 156 F N 0.184 119.900 119.950 -0.390 0.000 2.186 156 F HA -0.039 4.492 4.527 0.006 0.000 0.299 156 F C 2.557 178.144 175.800 -0.355 0.000 1.090 156 F CA 1.270 58.932 58.000 -0.563 0.000 1.307 156 F CB -1.162 37.021 39.000 -1.362 0.000 1.019 156 F HN 0.201 nan 8.300 nan 0.000 0.489 157 A N -0.370 122.417 122.820 -0.055 0.000 1.972 157 A HA -0.234 4.089 4.320 0.005 0.000 0.219 157 A C 2.037 179.574 177.584 -0.079 0.000 1.169 157 A CA 1.968 53.982 52.037 -0.038 0.000 0.635 157 A CB -0.663 18.345 19.000 0.013 0.000 0.810 157 A HN 0.335 nan 8.150 nan 0.000 0.446 158 E N -0.510 119.635 120.200 -0.091 0.000 2.216 158 E HA -0.058 4.295 4.350 0.005 0.000 0.192 158 E C 1.537 178.066 176.600 -0.117 0.000 0.988 158 E CA 0.671 57.023 56.400 -0.080 0.000 0.834 158 E CB -0.297 29.362 29.700 -0.068 0.000 0.772 158 E HN 0.479 nan 8.360 nan 0.000 0.479 159 I N -0.560 119.908 120.570 -0.170 0.000 2.252 159 I HA -0.177 3.996 4.170 0.005 0.000 0.245 159 I C 1.886 177.866 176.117 -0.228 0.000 1.102 159 I CA 0.830 62.024 61.300 -0.176 0.000 1.385 159 I CB -0.144 37.740 38.000 -0.195 0.000 1.064 159 I HN 0.009 nan 8.210 nan 0.000 0.414 160 V N 0.960 120.693 119.914 -0.302 0.000 2.343 160 V HA -0.274 3.849 4.120 0.005 0.000 0.247 160 V C 2.640 178.495 176.094 -0.398 0.000 1.051 160 V CA 2.000 63.995 62.300 -0.508 0.000 1.036 160 V CB -0.861 30.639 31.823 -0.538 0.000 0.654 160 V HN 0.377 nan 8.190 nan 0.000 0.451 161 R N -0.373 119.960 120.500 -0.279 0.000 2.091 161 R HA -0.195 4.148 4.340 0.005 0.000 0.238 161 R C 2.440 178.453 176.300 -0.478 0.000 1.136 161 R CA 1.495 57.382 56.100 -0.355 0.000 0.959 161 R CB -0.378 29.908 30.300 -0.023 0.000 0.856 161 R HN 0.510 nan 8.270 nan 0.000 0.437 162 Q N 0.153 119.833 119.800 -0.200 0.000 2.124 162 Q HA -0.107 4.236 4.340 0.005 0.000 0.202 162 Q C 2.001 177.932 176.000 -0.115 0.000 0.977 162 Q CA 1.482 57.228 55.803 -0.096 0.000 0.850 162 Q CB -0.096 28.628 28.738 -0.024 0.000 0.901 162 Q HN 0.449 nan 8.270 nan 0.000 0.429 163 M N 0.142 119.658 119.600 -0.140 0.000 2.492 163 M HA -0.064 4.419 4.480 0.005 0.000 0.262 163 M C 1.030 177.323 176.300 -0.012 0.000 1.090 163 M CA 0.520 55.809 55.300 -0.018 0.000 1.110 163 M CB 0.056 32.701 32.600 0.075 0.000 1.407 163 M HN 0.049 nan 8.290 nan 0.000 0.470 164 N N -0.389 118.171 118.700 -0.233 0.000 2.415 164 N HA -0.013 4.730 4.740 0.005 0.000 0.176 164 N C -0.169 175.178 175.510 -0.273 0.000 1.042 164 N CA 0.909 53.795 53.050 -0.275 0.000 0.902 164 N CB 0.256 38.488 38.487 -0.425 0.000 0.986 164 N HN 0.340 nan 8.380 nan 0.000 0.447 165 Y N 0.189 120.531 120.300 0.070 0.000 2.724 165 Y HA 0.666 5.218 4.550 0.005 0.000 0.370 165 Y C 0.469 176.413 175.900 0.073 0.000 0.978 165 Y CA -1.444 56.693 58.100 0.063 0.000 1.443 165 Y CB -0.418 38.072 38.460 0.049 0.000 1.386 165 Y HN -0.125 nan 8.280 nan 0.000 0.557 222 E N 0.000 120.195 120.200 -0.009 0.000 2.725 222 E HA 0.000 4.353 4.350 0.005 0.000 0.291 222 E CA 0.000 56.397 56.400 -0.004 0.000 0.976 222 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 222 E HN 0.000 nan 8.360 nan 0.000 0.440