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 1s5f_1_A DATA FIRST_RESID 1 DATA SEQUENCE NDDKLYRADS RPPDEIKQSG GLMPRGQSEY FDXXXQMNIN LYDHARGTQT DATA SEQUENCE GFVRHDDGYV STSISLRSAH LVGQTILSGH STYYIYVIAT APNMFNVNDV DATA SEQUENCE LGAYSPHPDE QEVSALGGIP YSQIYGWYRV HFGVLDEQLH RNRGYRDRYY DATA SEQUENCE SNLDIAPAAD GYGLAGFPPE HRAWREEPWI HHAPPGcGNX XXXXXXXTcD DATA SEQUENCE EKTQSLGVKF LDEYQSKVKR QIFSGYQSDI DTHNR 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.525 175.510 0.026 0.000 1.280 1 N CA 0.000 53.056 53.050 0.011 0.000 0.885 1 N CB 0.000 38.493 38.487 0.009 0.000 1.341 2 D N -1.445 118.971 120.400 0.026 0.000 2.434 2 D HA 0.144 4.784 4.640 0.000 0.000 0.232 2 D C -0.867 175.431 176.300 -0.004 0.000 1.166 2 D CA -0.098 53.922 54.000 0.033 0.000 0.830 2 D CB -0.676 40.147 40.800 0.038 0.000 0.960 2 D HN 0.394 nan 8.370 nan 0.000 0.497 3 D N 1.094 121.494 120.400 0.000 0.000 2.400 3 D HA 0.109 4.750 4.640 0.000 0.000 0.238 3 D C 0.571 176.838 176.300 -0.054 0.000 1.157 3 D CA 0.381 54.375 54.000 -0.009 0.000 0.889 3 D CB 0.980 41.788 40.800 0.013 0.000 1.199 3 D HN 0.026 nan 8.370 nan 0.000 0.436 4 K N 1.183 121.531 120.400 -0.086 0.000 2.267 4 K HA 0.568 4.888 4.320 0.000 0.000 0.246 4 K C -0.136 176.318 176.600 -0.243 0.000 0.954 4 K CA -0.716 55.417 56.287 -0.257 0.000 0.824 4 K CB 1.771 33.979 32.500 -0.487 0.000 1.167 4 K HN 0.307 nan 8.250 nan 0.000 0.431 5 L N 1.315 122.333 121.223 -0.343 0.000 2.303 5 L HA 0.557 4.897 4.340 0.000 0.000 0.266 5 L C -0.955 175.682 176.870 -0.387 0.000 1.011 5 L CA -1.150 53.587 54.840 -0.171 0.000 0.818 5 L CB 1.039 43.084 42.059 -0.023 0.000 1.326 5 L HN 0.446 nan 8.230 nan 0.000 0.435 6 Y N 0.346 120.711 120.300 0.108 0.000 2.477 6 Y HA 0.649 5.199 4.550 0.000 0.000 0.347 6 Y C -0.432 175.572 175.900 0.174 0.000 0.981 6 Y CA -0.819 57.371 58.100 0.150 0.000 1.033 6 Y CB 2.083 40.623 38.460 0.133 0.000 1.245 6 Y HN 0.371 nan 8.280 nan 0.000 0.455 7 R N 1.937 122.654 120.500 0.361 0.000 2.515 7 R HA 0.776 5.116 4.340 0.000 0.000 0.278 7 R C -1.631 174.893 176.300 0.373 0.000 1.107 7 R CA -0.697 55.595 56.100 0.320 0.000 0.945 7 R CB 1.368 31.831 30.300 0.273 0.000 1.219 7 R HN 0.871 nan 8.270 nan 0.000 0.434 8 A N 3.378 126.389 122.820 0.319 0.000 2.409 8 A HA 0.350 4.670 4.320 0.000 0.000 0.262 8 A C -0.629 177.136 177.584 0.301 0.000 1.113 8 A CA 0.056 52.308 52.037 0.358 0.000 0.790 8 A CB 0.535 19.733 19.000 0.329 0.000 1.046 8 A HN 0.729 nan 8.150 nan 0.000 0.496 9 D N 1.057 121.687 120.400 0.384 0.000 2.977 9 D HA 0.229 4.869 4.640 0.000 0.000 0.220 9 D C 1.011 177.503 176.300 0.320 0.000 1.267 9 D CA 0.309 54.480 54.000 0.285 0.000 0.884 9 D CB 2.069 43.086 40.800 0.361 0.000 1.667 9 D HN 0.446 nan 8.370 nan 0.000 0.536 10 S N 2.483 118.251 115.700 0.114 0.000 2.423 10 S HA -0.058 4.412 4.470 0.000 0.000 0.231 10 S C 0.947 175.677 174.600 0.217 0.000 1.014 10 S CA 0.410 58.738 58.200 0.214 0.000 0.965 10 S CB -0.018 63.279 63.200 0.162 0.000 0.785 10 S HN 0.367 nan 8.310 nan 0.000 0.495 11 R N 3.262 123.868 120.500 0.176 0.000 2.370 11 R HA 0.281 4.621 4.340 0.000 0.000 0.309 11 R C -2.435 173.942 176.300 0.128 0.000 1.059 11 R CA -1.543 54.640 56.100 0.138 0.000 0.981 11 R CB 0.060 30.428 30.300 0.114 0.000 0.972 11 R HN 0.365 nan 8.270 nan 0.000 0.437 12 P HA 0.130 nan 4.420 nan 0.000 0.274 12 P C -2.250 174.783 177.300 -0.445 0.000 1.256 12 P CA -1.727 61.187 63.100 -0.310 0.000 0.795 12 P CB 0.582 32.201 31.700 -0.135 0.000 1.038 13 P HA -0.117 nan 4.420 nan 0.000 0.222 13 P C 1.330 178.394 177.300 -0.392 0.000 1.147 13 P CA 2.054 64.680 63.100 -0.792 0.000 0.790 13 P CB -0.791 30.030 31.700 -1.464 0.000 0.780 14 D N 0.303 120.537 120.400 -0.276 0.000 2.084 14 D HA -0.220 4.420 4.640 0.000 0.000 0.196 14 D C 1.968 178.181 176.300 -0.144 0.000 0.985 14 D CA 1.369 55.277 54.000 -0.152 0.000 0.826 14 D CB -1.169 nan 40.800 nan 0.000 0.978 14 D HN 0.301 nan 8.370 nan 0.000 0.456 15 E N -0.924 119.196 120.200 -0.133 0.000 2.150 15 E HA -0.081 4.269 4.350 0.000 0.000 0.193 15 E C 2.036 178.563 176.600 -0.122 0.000 0.985 15 E CA 0.626 56.969 56.400 -0.095 0.000 0.814 15 E CB -0.053 29.617 29.700 -0.050 0.000 0.752 15 E HN 0.482 nan 8.360 nan 0.000 0.466 16 I N 1.231 121.697 120.570 -0.173 0.000 2.315 16 I HA -0.211 3.959 4.170 0.000 0.000 0.248 16 I C 2.295 178.258 176.117 -0.255 0.000 1.117 16 I CA 1.071 62.263 61.300 -0.181 0.000 1.404 16 I CB -0.266 37.593 38.000 -0.234 0.000 1.071 16 I HN 0.005 nan 8.210 nan 0.000 0.419 17 K N 0.801 120.970 120.400 -0.384 0.000 2.032 17 K HA -0.260 4.060 4.320 0.000 0.000 0.209 17 K C 2.164 178.530 176.600 -0.389 0.000 1.048 17 K CA 1.919 57.781 56.287 -0.708 0.000 0.927 17 K CB -0.465 31.742 32.500 -0.487 0.000 0.712 17 K HN 0.353 nan 8.250 nan 0.000 0.441 18 Q N -0.396 119.280 119.800 -0.207 0.000 2.172 18 Q HA 0.018 4.358 4.340 0.000 0.000 0.200 18 Q C 1.259 177.223 176.000 -0.061 0.000 0.964 18 Q CA 1.716 57.457 55.803 -0.103 0.000 0.855 18 Q CB 0.006 28.704 28.738 -0.066 0.000 0.918 18 Q HN 0.338 nan 8.270 nan 0.000 0.444 19 S N -0.854 114.802 115.700 -0.074 0.000 2.558 19 S HA 0.174 4.644 4.470 0.000 0.000 0.217 19 S C 1.081 175.677 174.600 -0.006 0.000 0.975 19 S CA 0.477 58.663 58.200 -0.024 0.000 0.912 19 S CB 0.356 63.542 63.200 -0.023 0.000 0.776 19 S HN 0.694 nan 8.310 nan 0.000 0.526 20 G N 1.080 109.850 108.800 -0.050 0.000 2.179 20 G HA2 0.068 4.028 3.960 0.000 0.000 0.257 20 G HA3 0.068 4.028 3.960 0.000 0.000 0.257 20 G C 0.425 175.287 174.900 -0.063 0.000 1.010 20 G CA 0.050 45.145 45.100 -0.009 0.000 0.736 20 G HN 1.200 nan 8.290 nan 0.000 0.513 21 G N -1.971 106.797 108.800 -0.053 0.000 2.357 21 G HA2 0.397 4.358 3.960 0.000 0.000 0.289 21 G HA3 0.397 4.358 3.960 0.000 0.000 0.289 21 G C -0.754 174.088 174.900 -0.097 0.000 1.302 21 G CA -0.474 44.577 45.100 -0.080 0.000 0.936 21 G HN 1.040 nan 8.290 nan 0.000 0.513 22 L N 1.647 122.792 121.223 -0.130 0.000 2.295 22 L HA 0.480 4.820 4.340 0.000 0.000 0.288 22 L C 0.804 177.674 176.870 0.000 0.000 1.079 22 L CA -0.475 54.305 54.840 -0.101 0.000 0.830 22 L CB 0.846 42.815 42.059 -0.151 0.000 1.200 22 L HN 0.415 nan 8.230 nan 0.000 0.438 23 M N 3.937 123.564 119.600 0.045 0.000 2.368 23 M HA 0.473 4.953 4.480 0.000 0.000 0.311 23 M C -2.152 174.227 176.300 0.132 0.000 1.168 23 M CA -2.439 52.911 55.300 0.083 0.000 1.044 23 M CB 0.417 33.060 32.600 0.071 0.000 1.506 23 M HN 0.127 nan 8.290 nan 0.000 0.475 24 P HA 0.248 nan 4.420 nan 0.000 0.273 24 P C -0.338 176.947 177.300 -0.025 0.000 1.250 24 P CA -0.274 62.850 63.100 0.041 0.000 0.793 24 P CB 0.172 31.849 31.700 -0.038 0.000 1.011 25 R N 0.811 121.129 120.500 -0.303 0.000 2.522 25 R HA 0.421 4.761 4.340 0.000 0.000 0.284 25 R C 1.497 177.709 176.300 -0.147 0.000 1.032 25 R CA 0.403 56.312 56.100 -0.318 0.000 1.049 25 R CB -1.789 nan 30.300 nan 0.000 0.956 25 R HN 0.927 nan 8.270 nan 0.000 0.422 26 G N -0.567 108.184 108.800 -0.082 0.000 2.363 26 G HA2 -0.289 3.671 3.960 0.000 0.000 0.238 26 G HA3 -0.289 3.671 3.960 0.000 0.000 0.238 26 G C 0.631 175.516 174.900 -0.025 0.000 1.062 26 G CA 0.542 45.614 45.100 -0.048 0.000 0.629 26 G HN 1.391 nan 8.290 nan 0.000 0.514 27 Q N 0.644 120.430 119.800 -0.023 0.000 2.293 27 Q HA 0.675 5.016 4.340 0.000 0.000 0.263 27 Q C 1.484 177.493 176.000 0.015 0.000 1.002 27 Q CA 1.090 56.889 55.803 -0.007 0.000 0.910 27 Q CB 1.242 29.974 28.738 -0.010 0.000 1.185 27 Q HN 0.646 nan 8.270 nan 0.000 0.401 28 S N 3.007 118.718 115.700 0.019 0.000 2.441 28 S HA 0.180 4.651 4.470 0.000 0.000 0.224 28 S C 0.050 174.673 174.600 0.039 0.000 1.043 28 S CA 0.371 58.588 58.200 0.029 0.000 0.948 28 S CB 0.360 63.575 63.200 0.026 0.000 0.810 28 S HN 0.786 nan 8.310 nan 0.000 0.504 29 E N -1.098 119.130 120.200 0.046 0.000 2.288 29 E HA 0.313 4.663 4.350 0.000 0.000 0.268 29 E C -0.735 175.902 176.600 0.062 0.000 0.885 29 E CA -0.549 55.893 56.400 0.071 0.000 0.767 29 E CB 1.229 30.987 29.700 0.096 0.000 1.220 29 E HN 0.205 nan 8.360 nan 0.000 0.427 30 Y N 2.506 122.742 120.300 -0.107 0.000 2.114 30 Y HA -0.167 4.383 4.550 0.001 0.000 0.284 30 Y C 0.933 176.670 175.900 -0.271 0.000 1.143 30 Y CA 1.750 59.688 58.100 -0.270 0.000 1.135 30 Y CB 0.106 38.263 38.460 -0.504 0.000 0.980 30 Y HN 0.598 nan 8.280 nan 0.000 0.499 31 F N 0.848 120.807 119.950 0.016 0.000 2.773 31 F HA 0.108 4.635 4.527 0.000 0.000 0.304 31 F C 0.925 176.702 175.800 -0.038 0.000 1.129 31 F CA -0.110 57.854 58.000 -0.060 0.000 1.378 31 F CB -0.838 38.205 39.000 0.071 0.000 1.095 31 F HN 0.112 nan 8.300 nan 0.000 0.565 37 M N 0.255 119.845 119.600 -0.017 0.000 2.490 37 M HA 0.594 5.074 4.480 0.000 0.000 0.286 37 M C -1.989 174.300 176.300 -0.017 0.000 1.185 37 M CA -0.861 54.425 55.300 -0.023 0.000 0.912 37 M CB 2.132 34.710 32.600 -0.036 0.000 1.744 37 M HN 0.058 nan 8.290 nan 0.000 0.494 38 N N 1.933 120.627 118.700 -0.010 0.000 2.483 38 N HA 0.432 5.173 4.740 0.000 0.000 0.264 38 N C -1.579 173.934 175.510 0.006 0.000 1.197 38 N CA 0.200 53.253 53.050 0.005 0.000 0.927 38 N CB 0.429 38.925 38.487 0.014 0.000 1.065 38 N HN 0.682 nan 8.380 nan 0.000 0.461 39 I N 3.167 123.746 120.570 0.015 0.000 2.437 39 I HA 0.271 4.442 4.170 0.000 0.000 0.279 39 I C -0.316 175.870 176.117 0.114 0.000 1.028 39 I CA -0.527 60.784 61.300 0.019 0.000 1.142 39 I CB 0.704 38.668 38.000 -0.059 0.000 1.266 39 I HN 0.492 nan 8.210 nan 0.000 0.461 40 N N 5.603 124.435 118.700 0.219 0.000 2.500 40 N HA 0.166 4.907 4.740 0.000 0.000 0.291 40 N C 0.136 175.726 175.510 0.132 0.000 1.092 40 N CA -0.446 52.706 53.050 0.170 0.000 0.890 40 N CB 2.431 40.977 38.487 0.099 0.000 1.466 40 N HN 0.437 nan 8.380 nan 0.000 0.507 41 L N 5.233 126.411 121.223 -0.075 0.000 2.109 41 L HA 0.018 4.359 4.340 0.000 0.000 0.207 41 L C 1.763 178.513 176.870 -0.200 0.000 1.086 41 L CA 1.752 56.312 54.840 -0.467 0.000 0.760 41 L CB -0.884 40.829 42.059 -0.577 0.000 0.910 41 L HN 0.683 nan 8.230 nan 0.000 0.437 42 Y N 0.552 120.674 120.300 -0.297 0.000 2.200 42 Y HA -0.199 4.351 4.550 0.000 0.000 0.290 42 Y C 2.150 177.985 175.900 -0.108 0.000 1.137 42 Y CA 1.949 59.898 58.100 -0.251 0.000 1.163 42 Y CB -0.355 37.888 38.460 -0.362 0.000 0.988 42 Y HN 0.330 nan 8.280 nan 0.000 0.518 43 D N -1.608 118.732 120.400 -0.100 0.000 2.224 43 D HA -0.150 4.490 4.640 0.000 0.000 0.205 43 D C 1.925 178.176 176.300 -0.082 0.000 0.965 43 D CA 1.625 55.548 54.000 -0.128 0.000 0.852 43 D CB -0.520 40.275 40.800 -0.009 0.000 0.947 43 D HN 0.565 nan 8.370 nan 0.000 0.494 44 H N 0.921 119.923 119.070 -0.115 0.000 2.333 44 H HA 0.111 4.667 4.556 0.000 0.000 0.302 44 H C 1.806 177.090 175.328 -0.074 0.000 1.075 44 H CA 2.041 58.044 56.048 -0.075 0.000 1.348 44 H CB -0.138 29.573 29.762 -0.084 0.000 1.393 44 H HN 0.012 nan 8.280 nan 0.000 0.509 45 A N 0.633 123.230 122.820 -0.372 0.000 2.066 45 A HA -0.014 4.306 4.320 0.000 0.000 0.218 45 A C 2.340 179.833 177.584 -0.152 0.000 1.157 45 A CA 0.995 52.844 52.037 -0.313 0.000 0.670 45 A CB -0.286 18.632 19.000 -0.137 0.000 0.804 45 A HN 0.472 nan 8.150 nan 0.000 0.453 46 R N -0.268 120.102 120.500 -0.216 0.000 2.200 46 R HA 0.036 4.376 4.340 0.000 0.000 0.208 46 R C 1.231 177.487 176.300 -0.073 0.000 1.033 46 R CA 0.303 56.302 56.100 -0.168 0.000 1.000 46 R CB -0.247 29.858 30.300 -0.325 0.000 0.906 46 R HN 0.455 nan 8.270 nan 0.000 0.462 47 G N 0.978 109.715 108.800 -0.104 0.000 2.353 47 G HA2 0.217 4.177 3.960 0.000 0.000 0.239 47 G HA3 0.217 4.177 3.960 0.000 0.000 0.239 47 G C -0.019 174.863 174.900 -0.030 0.000 1.295 47 G CA 0.155 45.218 45.100 -0.061 0.000 0.884 47 G HN 0.268 nan 8.290 nan 0.000 0.537 48 T N 1.474 116.023 114.554 -0.009 0.000 2.907 48 T HA 0.450 4.800 4.350 0.000 0.000 0.298 48 T C 0.538 175.246 174.700 0.012 0.000 1.017 48 T CA -0.052 62.047 62.100 -0.001 0.000 1.118 48 T CB 0.307 69.179 68.868 0.006 0.000 0.948 48 T HN 0.562 nan 8.240 nan 0.000 0.531 49 Q N 2.280 122.082 119.800 0.003 0.000 2.344 49 Q HA 0.493 4.833 4.340 0.000 0.000 0.253 49 Q C 0.454 176.487 176.000 0.055 0.000 1.050 49 Q CA -0.120 55.709 55.803 0.042 0.000 0.912 49 Q CB 0.355 29.095 28.738 0.003 0.000 1.258 49 Q HN 0.875 nan 8.270 nan 0.000 0.443 50 T N 0.949 115.571 114.554 0.114 0.000 3.254 50 T HA 0.478 4.829 4.350 0.000 0.000 0.385 50 T C 1.023 175.830 174.700 0.179 0.000 1.528 50 T CA -0.055 62.111 62.100 0.110 0.000 1.212 50 T CB 0.061 nan 68.868 nan 0.000 1.145 50 T HN 0.672 nan 8.240 nan 0.000 0.631 51 G N 1.300 110.141 108.800 0.070 0.000 2.234 51 G HA2 -0.179 3.781 3.960 0.000 0.000 0.260 51 G HA3 -0.179 3.781 3.960 0.000 0.000 0.260 51 G C -0.010 174.796 174.900 -0.157 0.000 0.987 51 G CA 0.054 45.130 45.100 -0.041 0.000 0.625 51 G HN 0.633 nan 8.290 nan 0.000 0.532 52 F N -0.095 119.825 119.950 -0.049 0.000 2.561 52 F HA 0.671 5.199 4.527 0.001 0.000 0.321 52 F C 0.730 176.512 175.800 -0.030 0.000 1.065 52 F CA -1.103 56.843 58.000 -0.088 0.000 0.934 52 F CB 1.931 40.801 39.000 -0.215 0.000 1.215 52 F HN 0.022 nan 8.300 nan 0.000 0.471 53 V N 2.312 122.313 119.914 0.146 0.000 2.843 53 V HA 0.112 4.232 4.120 0.000 0.000 0.305 53 V C 0.583 176.820 176.094 0.238 0.000 1.065 53 V CA -0.743 61.641 62.300 0.139 0.000 1.116 53 V CB 0.270 32.169 31.823 0.127 0.000 0.968 53 V HN 0.575 nan 8.190 nan 0.000 0.487 54 R N 4.206 124.821 120.500 0.192 0.000 2.526 54 R HA -0.031 4.309 4.340 0.000 0.000 0.319 54 R C 0.577 177.159 176.300 0.470 0.000 0.888 54 R CA 0.365 56.607 56.100 0.237 0.000 1.127 54 R CB -0.145 30.150 30.300 -0.008 0.000 0.888 54 R HN 0.984 nan 8.270 nan 0.000 0.410 55 H N -0.276 118.928 119.070 0.223 0.000 2.865 55 H HA 0.275 4.831 4.556 0.000 0.000 0.247 55 H C -0.682 174.717 175.328 0.118 0.000 1.181 55 H CA -0.619 55.537 56.048 0.181 0.000 0.975 55 H CB 0.151 29.962 29.762 0.083 0.000 1.899 55 H HN 0.346 nan 8.280 nan 0.000 0.651 56 D N 1.365 121.780 120.400 0.024 0.000 2.332 56 D HA 0.149 4.789 4.640 0.000 0.000 0.252 56 D C 0.067 176.427 176.300 0.100 0.000 1.050 56 D CA 0.185 54.135 54.000 -0.084 0.000 0.970 56 D CB 1.046 41.794 40.800 -0.086 0.000 1.141 56 D HN 0.239 nan 8.370 nan 0.000 0.485 57 D N 0.875 121.290 120.400 0.025 0.000 2.705 57 D HA -0.171 4.469 4.640 0.000 0.000 0.240 57 D C 0.851 177.220 176.300 0.115 0.000 1.137 57 D CA 0.980 55.026 54.000 0.076 0.000 0.677 57 D CB -1.043 39.829 40.800 0.119 0.000 1.049 57 D HN 0.790 nan 8.370 nan 0.000 0.427 58 G N -0.979 107.818 108.800 -0.005 0.000 2.205 58 G HA2 -0.355 3.605 3.960 0.000 0.000 0.261 58 G HA3 -0.355 3.605 3.960 0.000 0.000 0.261 58 G C -0.043 174.672 174.900 -0.308 0.000 0.980 58 G CA 0.675 45.693 45.100 -0.136 0.000 0.632 58 G HN 0.464 nan 8.290 nan 0.000 0.533 59 Y N -0.774 119.351 120.300 -0.292 0.000 2.536 59 Y HA 0.627 5.177 4.550 0.000 0.000 0.347 59 Y C 0.326 176.022 175.900 -0.340 0.000 1.000 59 Y CA -0.660 57.177 58.100 -0.438 0.000 1.051 59 Y CB 2.296 40.214 38.460 -0.903 0.000 1.259 59 Y HN 0.619 nan 8.280 nan 0.000 0.468 60 V N -0.281 119.658 119.914 0.043 0.000 2.555 60 V HA 0.749 4.869 4.120 0.000 0.000 0.302 60 V C -0.415 175.811 176.094 0.220 0.000 1.038 60 V CA -0.402 62.004 62.300 0.176 0.000 0.887 60 V CB 1.586 33.506 31.823 0.161 0.000 0.991 60 V HN 0.720 nan 8.190 nan 0.000 0.434 61 S N 3.252 119.138 115.700 0.310 0.000 2.617 61 S HA 0.878 5.348 4.470 0.000 0.000 0.283 61 S C 0.102 174.829 174.600 0.211 0.000 1.189 61 S CA 0.241 58.619 58.200 0.297 0.000 1.036 61 S CB 1.259 64.641 63.200 0.304 0.000 1.014 61 S HN 1.464 nan 8.310 nan 0.000 0.522 62 T N -0.158 114.507 114.554 0.185 0.000 2.838 62 T HA 0.749 5.099 4.350 0.000 0.000 0.292 62 T C -0.882 173.917 174.700 0.165 0.000 1.113 62 T CA -0.740 61.462 62.100 0.171 0.000 1.008 62 T CB 1.374 70.327 68.868 0.141 0.000 1.259 62 T HN 0.403 nan 8.240 nan 0.000 0.520 63 S N -0.116 115.700 115.700 0.193 0.000 2.536 63 S HA 0.538 5.008 4.470 0.000 0.000 0.298 63 S C 0.924 175.658 174.600 0.224 0.000 1.083 63 S CA -0.892 57.417 58.200 0.182 0.000 0.995 63 S CB 1.557 64.861 63.200 0.173 0.000 1.058 63 S HN 0.734 nan 8.310 nan 0.000 0.488 64 I N 1.770 122.438 120.570 0.163 0.000 2.830 64 I HA -0.058 4.112 4.170 0.000 0.000 0.263 64 I C 0.621 176.852 176.117 0.190 0.000 1.230 64 I CA 0.724 62.121 61.300 0.161 0.000 1.480 64 I CB 0.114 38.173 38.000 0.099 0.000 1.095 64 I HN 0.702 nan 8.210 nan 0.000 0.455 65 S N -1.726 114.039 115.700 0.109 0.000 2.685 65 S HA 0.241 4.711 4.470 0.000 0.000 0.282 65 S C 0.205 174.511 174.600 -0.490 0.000 1.159 65 S CA -0.806 57.310 58.200 -0.141 0.000 0.833 65 S CB 1.640 64.773 63.200 -0.112 0.000 1.151 65 S HN -0.009 nan 8.310 nan 0.000 0.485 66 L N 1.307 121.958 121.223 -0.954 0.000 2.027 66 L HA 0.133 4.473 4.340 0.000 0.000 0.206 66 L C 3.134 179.839 176.870 -0.274 0.000 1.074 66 L CA 2.679 57.047 54.840 -0.786 0.000 0.745 66 L CB -1.646 39.974 42.059 -0.732 0.000 0.898 66 L HN 0.977 nan 8.230 nan 0.000 0.433 67 R N -0.620 119.762 120.500 -0.196 0.000 2.096 67 R HA -0.160 4.180 4.340 0.000 0.000 0.240 67 R C 2.344 178.639 176.300 -0.009 0.000 1.139 67 R CA 2.122 58.185 56.100 -0.061 0.000 0.952 67 R CB -2.018 nan 30.300 nan 0.000 0.854 67 R HN 0.612 nan 8.270 nan 0.000 0.436 68 S N -0.049 115.636 115.700 -0.026 0.000 2.368 68 S HA 0.006 4.476 4.470 0.000 0.000 0.225 68 S C 2.495 177.129 174.600 0.056 0.000 1.030 68 S CA 1.101 59.310 58.200 0.015 0.000 0.999 68 S CB -0.363 62.853 63.200 0.027 0.000 0.844 68 S HN 0.860 nan 8.310 nan 0.000 0.459 69 A N 0.539 123.408 122.820 0.081 0.000 1.969 69 A HA -0.126 4.194 4.320 0.000 0.000 0.218 69 A C 1.890 179.591 177.584 0.194 0.000 1.169 69 A CA 1.752 53.883 52.037 0.156 0.000 0.635 69 A CB -0.767 18.371 19.000 0.230 0.000 0.810 69 A HN 0.570 nan 8.150 nan 0.000 0.445 70 H N -0.012 119.081 119.070 0.038 0.000 2.395 70 H HA 0.125 4.681 4.556 0.000 0.000 0.299 70 H C 1.672 177.030 175.328 0.049 0.000 1.070 70 H CA 1.531 57.611 56.048 0.053 0.000 1.356 70 H CB -0.217 29.530 29.762 -0.025 0.000 1.401 70 H HN 0.370 nan 8.280 nan 0.000 0.524 71 L N -0.815 120.391 121.223 -0.028 0.000 2.109 71 L HA -0.085 4.255 4.340 0.000 0.000 0.207 71 L C 2.421 179.252 176.870 -0.064 0.000 1.086 71 L CA 0.752 55.531 54.840 -0.101 0.000 0.760 71 L CB -0.257 41.764 42.059 -0.063 0.000 0.910 71 L HN 0.128 nan 8.230 nan 0.000 0.437 72 V N 0.221 120.126 119.914 -0.014 0.000 2.515 72 V HA -0.137 3.983 4.120 0.000 0.000 0.250 72 V C 2.548 178.618 176.094 -0.040 0.000 1.058 72 V CA 1.780 64.068 62.300 -0.020 0.000 1.064 72 V CB -0.989 30.842 31.823 0.013 0.000 0.675 72 V HN 0.554 nan 8.190 nan 0.000 0.461 73 G N -1.281 107.524 108.800 0.009 0.000 2.448 73 G HA2 -0.172 3.789 3.960 0.000 0.000 0.218 73 G HA3 -0.172 3.789 3.960 0.000 0.000 0.218 73 G C 1.455 176.233 174.900 -0.203 0.000 1.135 73 G CA 0.240 45.306 45.100 -0.057 0.000 0.784 73 G HN 0.449 nan 8.290 nan 0.000 0.543 74 Q N -0.104 119.625 119.800 -0.118 0.000 2.424 74 Q HA 0.052 4.392 4.340 0.000 0.000 0.204 74 Q C 2.319 178.237 176.000 -0.136 0.000 0.933 74 Q CA 0.612 56.334 55.803 -0.135 0.000 0.929 74 Q CB 0.182 28.826 28.738 -0.156 0.000 1.037 74 Q HN 0.374 nan 8.270 nan 0.000 0.511 75 T N 0.691 115.168 114.554 -0.128 0.000 3.035 75 T HA 0.075 4.425 4.350 0.000 0.000 0.259 75 T C 1.623 176.245 174.700 -0.130 0.000 1.078 75 T CA 0.442 62.476 62.100 -0.110 0.000 1.132 75 T CB 0.336 69.151 68.868 -0.087 0.000 0.900 75 T HN 0.076 nan 8.240 nan 0.000 0.480 76 I N 0.206 120.671 120.570 -0.174 0.000 3.136 76 I HA 0.267 4.437 4.170 0.000 0.000 0.262 76 I C 1.007 176.938 176.117 -0.310 0.000 1.132 76 I CA 0.786 61.967 61.300 -0.199 0.000 1.450 76 I CB -0.721 37.175 38.000 -0.173 0.000 1.315 76 I HN 0.140 nan 8.210 nan 0.000 0.460 77 L N 1.411 122.364 121.223 -0.450 0.000 3.036 77 L HA 0.202 4.542 4.340 0.000 0.000 0.237 77 L C 1.910 178.459 176.870 -0.535 0.000 1.319 77 L CA -0.038 54.398 54.840 -0.674 0.000 1.112 77 L CB -0.112 41.362 42.059 -0.975 0.000 1.480 77 L HN 0.123 nan 8.230 nan 0.000 0.506 78 S N -0.580 114.940 115.700 -0.300 0.000 2.387 78 S HA -0.100 4.370 4.470 0.000 0.000 0.226 78 S C 2.087 176.647 174.600 -0.067 0.000 1.026 78 S CA 1.016 59.132 58.200 -0.141 0.000 0.972 78 S CB -0.423 62.717 63.200 -0.100 0.000 0.814 78 S HN 0.479 nan 8.310 nan 0.000 0.477 79 G N 1.277 110.021 108.800 -0.094 0.000 2.462 79 G HA2 -0.122 3.838 3.960 0.000 0.000 0.220 79 G HA3 -0.122 3.838 3.960 0.000 0.000 0.220 79 G C 0.385 175.355 174.900 0.117 0.000 1.121 79 G CA 0.525 45.622 45.100 -0.004 0.000 0.758 79 G HN 0.593 nan 8.290 nan 0.000 0.559 80 H N 0.488 119.530 119.070 -0.047 0.000 2.975 80 H HA 0.304 4.860 4.556 0.000 0.000 0.303 80 H C 1.507 176.873 175.328 0.063 0.000 1.023 80 H CA -0.512 55.539 56.048 0.005 0.000 1.473 80 H CB 1.295 31.058 29.762 0.003 0.000 1.498 80 H HN -0.005 nan 8.280 nan 0.000 0.549 81 S N 1.878 117.635 115.700 0.094 0.000 2.447 81 S HA -0.026 4.444 4.470 0.000 0.000 0.233 81 S C 0.330 174.928 174.600 -0.004 0.000 1.006 81 S CA 1.023 59.245 58.200 0.036 0.000 0.957 81 S CB 0.301 63.499 63.200 -0.004 0.000 0.773 81 S HN 0.598 nan 8.310 nan 0.000 0.507 82 T N 1.459 115.995 114.554 -0.030 0.000 3.335 82 T HA 0.462 4.812 4.350 0.000 0.000 0.321 82 T C -1.190 173.423 174.700 -0.145 0.000 0.960 82 T CA -0.721 61.285 62.100 -0.157 0.000 1.034 82 T CB 0.920 69.670 68.868 -0.198 0.000 1.040 82 T HN 0.332 nan 8.240 nan 0.000 0.454 83 Y N 1.201 121.312 120.300 -0.316 0.000 2.662 83 Y HA 0.888 5.438 4.550 0.000 0.000 0.335 83 Y C -1.757 173.819 175.900 -0.540 0.000 1.066 83 Y CA -1.814 56.119 58.100 -0.277 0.000 1.116 83 Y CB 1.066 39.547 38.460 0.034 0.000 1.308 83 Y HN 0.480 nan 8.280 nan 0.000 0.502 84 Y N 0.937 121.259 120.300 0.036 0.000 2.485 84 Y HA 0.645 5.196 4.550 0.000 0.000 0.345 84 Y C -0.553 175.305 175.900 -0.070 0.000 0.998 84 Y CA -1.338 56.643 58.100 -0.197 0.000 1.059 84 Y CB 2.081 40.248 38.460 -0.488 0.000 1.234 84 Y HN 0.470 nan 8.280 nan 0.000 0.461 85 I N 3.371 123.985 120.570 0.074 0.000 2.354 85 I HA 0.225 4.395 4.170 0.000 0.000 0.286 85 I C -1.199 175.033 176.117 0.192 0.000 1.007 85 I CA -0.799 60.632 61.300 0.219 0.000 1.167 85 I CB 0.540 38.700 38.000 0.266 0.000 1.320 85 I HN 0.505 nan 8.210 nan 0.000 0.458 86 Y N 5.281 125.781 120.300 0.334 0.000 2.335 86 Y HA 0.241 4.791 4.550 0.001 0.000 0.331 86 Y C 0.446 176.443 175.900 0.162 0.000 1.094 86 Y CA -0.384 57.877 58.100 0.269 0.000 1.253 86 Y CB 1.001 39.582 38.460 0.202 0.000 1.203 86 Y HN 0.224 nan 8.280 nan 0.000 0.508 87 V N 6.202 126.234 119.914 0.195 0.000 2.432 87 V HA 0.309 4.429 4.120 0.000 0.000 0.275 87 V C 0.015 176.046 176.094 -0.106 0.000 1.043 87 V CA -0.563 61.673 62.300 -0.107 0.000 0.925 87 V CB 0.639 32.397 31.823 -0.109 0.000 0.985 87 V HN 0.555 nan 8.190 nan 0.000 0.466 88 I N 3.351 123.780 120.570 -0.235 0.000 2.608 88 I HA 0.689 4.860 4.170 0.000 0.000 0.295 88 I C 0.344 176.351 176.117 -0.183 0.000 1.049 88 I CA -0.535 60.672 61.300 -0.156 0.000 1.063 88 I CB 2.030 39.977 38.000 -0.088 0.000 1.248 88 I HN 0.675 nan 8.210 nan 0.000 0.424 89 A N 3.062 125.799 122.820 -0.138 0.000 2.340 89 A HA 0.572 4.892 4.320 0.000 0.000 0.268 89 A C 0.300 177.856 177.584 -0.046 0.000 1.100 89 A CA -0.338 51.664 52.037 -0.058 0.000 0.803 89 A CB 0.184 19.218 19.000 0.057 0.000 1.043 89 A HN 0.743 nan 8.150 nan 0.000 0.488 90 T N -0.367 114.188 114.554 0.001 0.000 2.901 90 T HA 0.590 4.940 4.350 0.000 0.000 0.301 90 T C -0.007 174.734 174.700 0.067 0.000 1.012 90 T CA 0.229 62.336 62.100 0.012 0.000 1.135 90 T CB 0.875 69.748 68.868 0.008 0.000 0.936 90 T HN 1.923 nan 8.240 nan 0.000 0.539 91 A N 3.824 126.672 122.820 0.048 0.000 2.610 91 A HA 0.730 5.050 4.320 0.000 0.000 0.291 91 A C -2.578 175.002 177.584 -0.007 0.000 1.086 91 A CA -1.680 50.424 52.037 0.111 0.000 0.677 91 A CB 0.842 20.041 19.000 0.332 0.000 1.278 91 A HN 0.473 nan 8.150 nan 0.000 0.414 92 P HA -0.103 nan 4.420 nan 0.000 0.229 92 P C 0.801 177.966 177.300 -0.226 0.000 1.150 92 P CA 1.341 64.404 63.100 -0.062 0.000 0.765 92 P CB -0.081 31.659 31.700 0.067 0.000 0.783 93 N N -1.498 116.887 118.700 -0.525 0.000 2.571 93 N HA -0.054 4.686 4.740 0.000 0.000 0.189 93 N C 0.326 175.668 175.510 -0.280 0.000 1.154 93 N CA 0.576 53.292 53.050 -0.557 0.000 0.907 93 N CB -0.568 37.289 38.487 -1.049 0.000 0.977 93 N HN 0.177 nan 8.380 nan 0.000 0.449 94 M N 0.014 119.395 119.600 -0.364 0.000 2.528 94 M HA 0.508 4.988 4.480 0.000 0.000 0.321 94 M C -1.734 174.307 176.300 -0.432 0.000 1.153 94 M CA -0.627 54.540 55.300 -0.221 0.000 0.951 94 M CB 1.635 34.171 32.600 -0.107 0.000 1.705 94 M HN -0.106 nan 8.290 nan 0.000 0.451 95 F N 2.233 122.216 119.950 0.054 0.000 2.562 95 F HA 0.372 4.899 4.527 0.000 0.000 0.319 95 F C 0.016 175.832 175.800 0.027 0.000 1.154 95 F CA -1.102 56.913 58.000 0.024 0.000 0.931 95 F CB 1.312 40.319 39.000 0.012 0.000 1.198 95 F HN 0.470 nan 8.300 nan 0.000 0.444 96 N N 2.760 121.577 118.700 0.194 0.000 2.427 96 N HA 0.034 4.774 4.740 0.000 0.000 0.269 96 N C 0.907 176.506 175.510 0.147 0.000 1.235 96 N CA 0.320 53.454 53.050 0.141 0.000 0.934 96 N CB 1.258 39.805 38.487 0.100 0.000 1.121 96 N HN 0.489 nan 8.380 nan 0.000 0.480 97 V N 4.134 124.124 119.914 0.127 0.000 2.358 97 V HA -0.196 3.924 4.120 0.000 0.000 0.246 97 V C 1.816 177.979 176.094 0.114 0.000 1.047 97 V CA 1.236 63.595 62.300 0.097 0.000 1.035 97 V CB -0.416 31.456 31.823 0.082 0.000 0.658 97 V HN 0.629 nan 8.190 nan 0.000 0.452 98 N N 0.477 119.245 118.700 0.113 0.000 2.223 98 N HA -0.143 4.597 4.740 0.000 0.000 0.185 98 N C 1.459 177.051 175.510 0.136 0.000 1.016 98 N CA 1.421 54.540 53.050 0.116 0.000 0.863 98 N CB -0.314 38.227 38.487 0.090 0.000 0.983 98 N HN 0.502 nan 8.380 nan 0.000 0.429 99 D N -0.492 119.989 120.400 0.135 0.000 2.183 99 D HA 0.015 4.655 4.640 0.000 0.000 0.205 99 D C 1.996 178.442 176.300 0.244 0.000 0.962 99 D CA 0.376 54.468 54.000 0.153 0.000 0.849 99 D CB -0.020 40.846 40.800 0.111 0.000 0.978 99 D HN 0.016 nan 8.370 nan 0.000 0.488 100 V N 1.293 121.341 119.914 0.222 0.000 2.255 100 V HA -0.132 3.988 4.120 0.000 0.000 0.243 100 V C 2.523 178.917 176.094 0.499 0.000 1.038 100 V CA 1.048 63.520 62.300 0.286 0.000 1.008 100 V CB -0.423 31.435 31.823 0.059 0.000 0.645 100 V HN 0.155 nan 8.190 nan 0.000 0.449 101 L N -0.247 121.195 121.223 0.364 0.000 2.376 101 L HA 0.204 4.544 4.340 0.000 0.000 0.219 101 L C 1.785 179.037 176.870 0.637 0.000 1.133 101 L CA 0.818 55.947 54.840 0.483 0.000 0.816 101 L CB -1.224 41.008 42.059 0.288 0.000 0.933 101 L HN 0.593 nan 8.230 nan 0.000 0.449 102 G N 0.784 109.864 108.800 0.467 0.000 2.596 102 G HA2 -0.461 3.499 3.960 0.000 0.000 0.304 102 G HA3 -0.461 3.499 3.960 0.000 0.000 0.304 102 G C 0.989 175.979 174.900 0.151 0.000 1.189 102 G CA 0.668 45.975 45.100 0.345 0.000 0.986 102 G HN 0.353 nan 8.290 nan 0.000 0.548 103 A N -1.282 121.532 122.820 -0.010 0.000 2.067 103 A HA 0.270 4.591 4.320 0.000 0.000 0.219 103 A C 1.907 179.260 177.584 -0.385 0.000 1.158 103 A CA 2.271 54.128 52.037 -0.300 0.000 0.661 103 A CB -0.360 18.325 19.000 -0.524 0.000 0.801 103 A HN 0.935 nan 8.150 nan 0.000 0.452 104 Y N -0.044 120.302 120.300 0.078 0.000 2.493 104 Y HA 0.297 4.848 4.550 0.001 0.000 0.275 104 Y C 1.277 177.271 175.900 0.156 0.000 1.183 104 Y CA -0.257 57.880 58.100 0.063 0.000 1.258 104 Y CB -0.511 37.899 38.460 -0.083 0.000 1.108 104 Y HN 0.147 nan 8.280 nan 0.000 0.521 105 S N 2.631 118.455 115.700 0.208 0.000 2.555 105 S HA 0.010 4.480 4.470 0.000 0.000 0.293 105 S C -1.337 173.298 174.600 0.060 0.000 1.248 105 S CA -1.088 57.203 58.200 0.152 0.000 1.096 105 S CB 0.624 63.895 63.200 0.117 0.000 0.881 105 S HN 0.150 nan 8.310 nan 0.000 0.498 106 P HA -0.055 nan 4.420 nan 0.000 0.217 106 P C -0.154 176.854 177.300 -0.487 0.000 1.150 106 P CA 1.259 64.201 63.100 -0.264 0.000 0.832 106 P CB 0.074 31.551 31.700 -0.371 0.000 0.787 107 H N -2.549 116.528 119.070 0.013 0.000 2.380 107 H HA 0.257 4.813 4.556 0.000 0.000 0.231 107 H C -1.912 173.427 175.328 0.019 0.000 1.415 107 H CA -1.586 54.466 56.048 0.007 0.000 1.433 107 H CB 0.862 30.618 29.762 -0.010 0.000 1.544 107 H HN 0.101 nan 8.280 nan 0.000 0.503 108 P HA -0.123 nan 4.420 nan 0.000 0.216 108 P C 1.535 178.876 177.300 0.069 0.000 1.150 108 P CA 1.850 64.992 63.100 0.070 0.000 0.837 108 P CB 0.186 31.910 31.700 0.041 0.000 0.786 109 D N -0.182 120.259 120.400 0.068 0.000 2.178 109 D HA -0.172 4.469 4.640 0.000 0.000 0.201 109 D C 1.874 178.205 176.300 0.053 0.000 0.980 109 D CA 1.306 55.338 54.000 0.053 0.000 0.842 109 D CB -1.139 nan 40.800 nan 0.000 0.948 109 D HN 0.141 nan 8.370 nan 0.000 0.472 110 E N -1.579 118.662 120.200 0.068 0.000 2.204 110 E HA 0.214 4.564 4.350 0.000 0.000 0.194 110 E C 2.001 178.637 176.600 0.061 0.000 0.989 110 E CA 1.273 57.705 56.400 0.053 0.000 0.824 110 E CB -0.790 28.936 29.700 0.043 0.000 0.756 110 E HN 1.414 nan 8.360 nan 0.000 0.477 111 Q N -0.065 119.777 119.800 0.071 0.000 2.463 111 Q HA -0.278 4.062 4.340 0.000 0.000 0.299 111 Q C 0.085 176.134 176.000 0.082 0.000 1.353 111 Q CA 1.633 57.478 55.803 0.071 0.000 0.828 111 Q CB -2.789 nan 28.738 nan 0.000 1.157 111 Q HN 0.835 nan 8.270 nan 0.000 0.436 112 E N -1.205 119.049 120.200 0.090 0.000 2.227 112 E HA 0.830 5.180 4.350 0.000 0.000 0.268 112 E C -0.554 176.117 176.600 0.118 0.000 0.990 112 E CA -0.652 55.810 56.400 0.104 0.000 0.856 112 E CB 2.385 32.144 29.700 0.098 0.000 1.159 112 E HN 0.479 nan 8.360 nan 0.000 0.401 113 V N 1.591 121.585 119.914 0.134 0.000 2.577 113 V HA 0.338 4.458 4.120 0.000 0.000 0.303 113 V C -0.775 175.425 176.094 0.175 0.000 1.042 113 V CA -0.687 61.699 62.300 0.142 0.000 0.872 113 V CB 1.894 33.784 31.823 0.111 0.000 0.998 113 V HN 0.733 nan 8.190 nan 0.000 0.423 114 S N 3.045 118.876 115.700 0.218 0.000 2.502 114 S HA 0.757 5.227 4.470 0.000 0.000 0.304 114 S C 0.016 174.817 174.600 0.336 0.000 1.097 114 S CA -0.423 57.938 58.200 0.269 0.000 1.045 114 S CB 1.740 65.097 63.200 0.262 0.000 1.019 114 S HN 1.017 nan 8.310 nan 0.000 0.481 115 A N 3.168 126.136 122.820 0.246 0.000 2.310 115 A HA 0.476 4.796 4.320 0.000 0.000 0.300 115 A C -0.148 177.494 177.584 0.096 0.000 1.269 115 A CA -0.498 51.633 52.037 0.156 0.000 0.909 115 A CB -0.139 18.892 19.000 0.052 0.000 1.144 115 A HN 0.696 nan 8.150 nan 0.000 0.540 116 L N 3.727 124.981 121.223 0.053 0.000 2.654 116 L HA 0.421 4.761 4.340 0.000 0.000 0.271 116 L C 1.170 177.926 176.870 -0.190 0.000 1.169 116 L CA 1.634 56.227 54.840 -0.412 0.000 0.947 116 L CB -0.588 41.397 42.059 -0.123 0.000 1.232 116 L HN 1.454 nan 8.230 nan 0.000 0.486 117 G N 2.562 111.205 108.800 -0.262 0.000 2.131 117 G HA2 0.160 4.120 3.960 0.000 0.000 0.223 117 G HA3 0.160 4.120 3.960 0.000 0.000 0.223 117 G C 0.889 175.843 174.900 0.091 0.000 0.990 117 G CA 0.129 45.177 45.100 -0.086 0.000 0.671 117 G HN 2.078 nan 8.290 nan 0.000 0.521 118 G N -1.196 107.638 108.800 0.056 0.000 2.795 118 G HA2 0.099 4.059 3.960 0.000 0.000 0.664 118 G HA3 0.099 4.059 3.960 0.000 0.000 0.664 118 G C -0.308 174.634 174.900 0.069 0.000 1.381 118 G CA -0.240 44.920 45.100 0.099 0.000 0.853 118 G HN 1.277 nan 8.290 nan 0.000 0.545 119 I N 2.646 123.193 120.570 -0.038 0.000 2.328 119 I HA 0.314 4.484 4.170 0.000 0.000 0.287 119 I C -1.815 174.128 176.117 -0.289 0.000 1.012 119 I CA -2.089 59.137 61.300 -0.123 0.000 1.195 119 I CB 1.956 39.904 38.000 -0.085 0.000 1.350 119 I HN 0.257 nan 8.210 nan 0.000 0.464 120 P HA -0.125 nan 4.420 nan 0.000 0.268 120 P C 0.337 177.509 177.300 -0.212 0.000 1.208 120 P CA 0.071 62.771 63.100 -0.667 0.000 0.777 120 P CB 0.625 31.921 31.700 -0.672 0.000 0.875 121 Y N 2.528 122.690 120.300 -0.230 0.000 2.165 121 Y HA -0.258 4.292 4.550 0.000 0.000 0.286 121 Y C 2.366 178.283 175.900 0.027 0.000 1.155 121 Y CA 2.597 60.658 58.100 -0.065 0.000 1.164 121 Y CB -0.958 37.504 38.460 0.003 0.000 0.978 121 Y HN 0.393 nan 8.280 nan 0.000 0.513 122 S N -0.877 114.825 115.700 0.004 0.000 2.481 122 S HA -0.194 4.276 4.470 0.000 0.000 0.231 122 S C 1.900 176.516 174.600 0.028 0.000 0.996 122 S CA 1.058 59.276 58.200 0.029 0.000 0.942 122 S CB -0.487 62.809 63.200 0.160 0.000 0.768 122 S HN 0.700 nan 8.310 nan 0.000 0.520 123 Q N 0.298 119.962 119.800 -0.227 0.000 2.378 123 Q HA 0.250 4.591 4.340 0.000 0.000 0.205 123 Q C -0.099 175.769 176.000 -0.220 0.000 0.954 123 Q CA 0.270 55.707 55.803 -0.610 0.000 0.901 123 Q CB -0.058 28.380 28.738 -0.501 0.000 0.981 123 Q HN 0.628 nan 8.270 nan 0.000 0.483 124 I N 1.783 122.285 120.570 -0.114 0.000 2.406 124 I HA -0.084 4.086 4.170 0.000 0.000 0.293 124 I C 0.608 176.617 176.117 -0.181 0.000 1.101 124 I CA -0.218 61.043 61.300 -0.065 0.000 1.334 124 I CB 0.329 38.361 38.000 0.054 0.000 1.421 124 I HN 0.228 nan 8.210 nan 0.000 0.513 125 Y N 7.289 127.243 120.300 -0.575 0.000 2.053 125 Y HA -0.108 4.442 4.550 0.000 0.000 0.277 125 Y C 1.364 176.894 175.900 -0.616 0.000 1.159 125 Y CA 1.848 59.329 58.100 -1.031 0.000 1.125 125 Y CB 0.020 37.972 38.460 -0.847 0.000 0.969 125 Y HN 0.563 nan 8.280 nan 0.000 0.492 126 G N -2.985 105.640 108.800 -0.291 0.000 2.494 126 G HA2 0.396 4.356 3.960 0.000 0.000 0.308 126 G HA3 0.396 4.356 3.960 0.000 0.000 0.308 126 G C -2.274 172.546 174.900 -0.133 0.000 1.263 126 G CA -0.428 44.340 45.100 -0.554 0.000 0.840 126 G HN 0.401 nan 8.290 nan 0.000 0.479 127 W N -1.334 119.860 121.300 -0.177 0.000 3.573 127 W HA 0.736 5.396 4.660 0.000 0.000 0.306 127 W C -1.940 174.412 176.519 -0.279 0.000 1.227 127 W CA -1.832 55.355 57.345 -0.263 0.000 1.212 127 W CB 0.299 29.504 29.460 -0.426 0.000 1.331 127 W HN 0.535 nan 8.180 nan 0.000 0.524 128 Y N 1.331 121.715 120.300 0.139 0.000 2.301 128 Y HA 0.575 5.125 4.550 0.000 0.000 0.325 128 Y C 1.073 176.993 175.900 0.034 0.000 1.203 128 Y CA -0.738 57.401 58.100 0.064 0.000 1.255 128 Y CB 0.824 39.269 38.460 -0.025 0.000 1.232 128 Y HN 0.528 nan 8.280 nan 0.000 0.501 129 R N 1.126 121.690 120.500 0.105 0.000 2.500 129 R HA 0.705 5.045 4.340 0.000 0.000 0.275 129 R C -1.355 174.778 176.300 -0.278 0.000 1.051 129 R CA -0.714 55.282 56.100 -0.173 0.000 1.088 129 R CB 0.798 31.012 30.300 -0.142 0.000 1.063 129 R HN 0.578 nan 8.270 nan 0.000 0.511 130 V N 2.922 122.526 119.914 -0.517 0.000 2.380 130 V HA 0.256 4.376 4.120 0.000 0.000 0.272 130 V C -0.373 175.489 176.094 -0.387 0.000 1.011 130 V CA -0.710 61.266 62.300 -0.541 0.000 0.826 130 V CB 1.021 32.188 31.823 -1.094 0.000 1.040 130 V HN 1.011 nan 8.190 nan 0.000 0.441 131 H N 2.475 121.419 119.070 -0.211 0.000 3.067 131 H HA 0.458 5.014 4.556 0.000 0.000 0.265 131 H C 0.757 176.055 175.328 -0.049 0.000 1.234 131 H CA 0.207 56.183 56.048 -0.120 0.000 1.452 131 H CB -0.181 29.532 29.762 -0.082 0.000 1.527 131 H HN 1.572 nan 8.280 nan 0.000 0.486 132 F N 0.237 120.187 119.950 -0.002 0.000 2.975 132 F HA -0.147 4.380 4.527 0.000 0.000 0.319 132 F C 1.524 177.363 175.800 0.065 0.000 0.976 132 F CA 0.758 58.785 58.000 0.044 0.000 1.072 132 F CB -2.163 nan 39.000 nan 0.000 1.165 132 F HN 1.516 nan 8.300 nan 0.000 0.758 133 G N -2.454 106.422 108.800 0.126 0.000 2.299 133 G HA2 0.124 4.084 3.960 0.000 0.000 0.237 133 G HA3 0.124 4.084 3.960 0.000 0.000 0.237 133 G C 0.448 175.427 174.900 0.132 0.000 1.027 133 G CA 0.268 45.455 45.100 0.145 0.000 0.619 133 G HN 2.314 nan 8.290 nan 0.000 0.513 134 V N 2.582 122.525 119.914 0.049 0.000 2.385 134 V HA 0.591 4.711 4.120 0.000 0.000 0.269 134 V C 0.772 176.827 176.094 -0.065 0.000 1.043 134 V CA -0.454 61.859 62.300 0.021 0.000 0.906 134 V CB 1.356 33.177 31.823 -0.005 0.000 0.995 134 V HN 0.540 nan 8.190 nan 0.000 0.467 135 L N 5.036 126.187 121.223 -0.119 0.000 2.453 135 L HA 0.267 4.607 4.340 0.000 0.000 0.272 135 L C 0.296 177.057 176.870 -0.182 0.000 1.182 135 L CA 0.752 55.410 54.840 -0.305 0.000 0.858 135 L CB 0.533 42.232 42.059 -0.601 0.000 1.120 135 L HN 0.678 nan 8.230 nan 0.000 0.474 136 D N 3.159 123.479 120.400 -0.133 0.000 2.210 136 D HA 0.246 4.887 4.640 0.000 0.000 0.249 136 D C 0.805 177.116 176.300 0.019 0.000 1.062 136 D CA 0.634 54.617 54.000 -0.027 0.000 0.891 136 D CB 1.906 42.723 40.800 0.029 0.000 1.186 136 D HN 0.767 nan 8.370 nan 0.000 0.432 137 E N 2.399 122.620 120.200 0.036 0.000 2.047 137 E HA -0.087 4.263 4.350 0.000 0.000 0.191 137 E C 1.235 177.961 176.600 0.210 0.000 0.987 137 E CA 1.666 58.106 56.400 0.067 0.000 0.799 137 E CB -1.225 nan 29.700 nan 0.000 0.752 137 E HN 0.749 nan 8.360 nan 0.000 0.449 138 Q N -0.199 119.708 119.800 0.177 0.000 2.300 138 Q HA 0.555 4.895 4.340 0.000 0.000 0.280 138 Q C 0.021 176.142 176.000 0.203 0.000 1.033 138 Q CA 0.284 56.180 55.803 0.155 0.000 0.903 138 Q CB 0.084 28.882 28.738 0.100 0.000 1.195 138 Q HN 0.782 nan 8.270 nan 0.000 0.386 139 L N 3.297 124.531 121.223 0.019 0.000 2.276 139 L HA 0.434 4.774 4.340 0.000 0.000 0.286 139 L C -0.930 175.801 176.870 -0.232 0.000 1.024 139 L CA -0.900 53.781 54.840 -0.265 0.000 0.826 139 L CB 1.009 42.852 42.059 -0.360 0.000 1.211 139 L HN 0.827 nan 8.230 nan 0.000 0.422 140 H N 4.293 123.093 119.070 -0.449 0.000 2.803 140 H HA 0.390 4.946 4.556 0.000 0.000 0.330 140 H C -0.189 174.616 175.328 -0.872 0.000 1.057 140 H CA 0.267 55.985 56.048 -0.551 0.000 1.458 140 H CB 0.475 29.938 29.762 -0.497 0.000 1.470 140 H HN 0.436 nan 8.280 nan 0.000 0.560 141 R N 2.561 122.701 120.500 -0.601 0.000 2.265 141 R HA 0.146 4.487 4.340 0.000 0.000 0.319 141 R C -0.064 175.836 176.300 -0.666 0.000 1.006 141 R CA -0.892 54.788 56.100 -0.700 0.000 0.880 141 R CB 0.764 30.748 30.300 -0.526 0.000 1.077 141 R HN 0.553 nan 8.270 nan 0.000 0.454 142 N N 1.885 120.121 118.700 -0.773 0.000 2.468 142 N HA -0.055 4.686 4.740 0.000 0.000 0.265 142 N C 0.971 176.363 175.510 -0.197 0.000 1.199 142 N CA 0.096 52.877 53.050 -0.448 0.000 0.928 142 N CB 0.988 39.259 38.487 -0.360 0.000 1.059 142 N HN 0.478 nan 8.380 nan 0.000 0.467 143 R N 2.996 123.467 120.500 -0.048 0.000 2.115 143 R HA 0.057 4.397 4.340 0.000 0.000 0.226 143 R C 1.631 177.958 176.300 0.044 0.000 1.100 143 R CA 1.760 57.869 56.100 0.014 0.000 0.980 143 R CB -0.596 29.748 30.300 0.072 0.000 0.875 143 R HN 0.623 nan 8.270 nan 0.000 0.445 144 G N -0.521 108.285 108.800 0.011 0.000 2.534 144 G HA2 -0.226 3.734 3.960 0.000 0.000 0.217 144 G HA3 -0.226 3.734 3.960 0.000 0.000 0.217 144 G C -0.023 174.867 174.900 -0.016 0.000 1.128 144 G CA 0.064 45.165 45.100 0.002 0.000 0.784 144 G HN 0.382 nan 8.290 nan 0.000 0.542 145 Y N 1.845 122.040 120.300 -0.176 0.000 2.597 145 Y HA 0.333 4.883 4.550 0.000 0.000 0.336 145 Y C 0.202 176.122 175.900 0.033 0.000 1.216 145 Y CA -0.670 57.379 58.100 -0.085 0.000 1.463 145 Y CB 0.619 38.975 38.460 -0.174 0.000 1.303 145 Y HN -0.098 nan 8.280 nan 0.000 0.576 146 R N 5.482 125.651 120.500 -0.551 0.000 2.402 146 R HA 0.086 4.426 4.340 0.000 0.000 0.290 146 R C 0.162 176.099 176.300 -0.606 0.000 1.321 146 R CA -0.417 55.435 56.100 -0.412 0.000 1.283 146 R CB 0.688 30.884 30.300 -0.173 0.000 1.111 146 R HN 0.858 nan 8.270 nan 0.000 0.578 147 D N 1.873 121.867 120.400 -0.677 0.000 2.104 147 D HA -0.140 4.500 4.640 0.000 0.000 0.194 147 D C 1.485 177.762 176.300 -0.039 0.000 0.994 147 D CA 1.645 55.481 54.000 -0.272 0.000 0.830 147 D CB 0.542 41.406 40.800 0.106 0.000 0.959 147 D HN 0.297 nan 8.370 nan 0.000 0.452 148 R N -1.154 119.322 120.500 -0.040 0.000 2.092 148 R HA -0.155 4.185 4.340 0.000 0.000 0.231 148 R C 2.249 178.539 176.300 -0.016 0.000 1.119 148 R CA 1.077 57.171 56.100 -0.010 0.000 0.970 148 R CB -0.520 29.775 30.300 -0.010 0.000 0.864 148 R HN 0.367 nan 8.270 nan 0.000 0.440 149 Y N 0.326 120.512 120.300 -0.190 0.000 2.089 149 Y HA -0.263 4.287 4.550 0.000 0.000 0.282 149 Y C 1.734 177.482 175.900 -0.253 0.000 1.139 149 Y CA 1.535 59.460 58.100 -0.291 0.000 1.123 149 Y CB -0.382 37.778 38.460 -0.500 0.000 0.980 149 Y HN -0.044 nan 8.280 nan 0.000 0.493 150 Y N -0.752 119.527 120.300 -0.036 0.000 2.457 150 Y HA -0.042 4.508 4.550 0.000 0.000 0.292 150 Y C 2.597 178.477 175.900 -0.033 0.000 1.125 150 Y CA 1.246 59.315 58.100 -0.051 0.000 1.254 150 Y CB -0.486 38.050 38.460 0.127 0.000 1.012 150 Y HN 0.040 nan 8.280 nan 0.000 0.555 151 S N -0.327 115.446 115.700 0.121 0.000 2.515 151 S HA -0.118 4.352 4.470 0.000 0.000 0.231 151 S C 1.578 176.178 174.600 -0.001 0.000 0.987 151 S CA 0.543 58.788 58.200 0.075 0.000 0.936 151 S CB -0.267 62.983 63.200 0.082 0.000 0.766 151 S HN 0.496 nan 8.310 nan 0.000 0.528 152 N N 0.754 119.412 118.700 -0.072 0.000 2.270 152 N HA 0.215 4.955 4.740 0.000 0.000 0.198 152 N C -0.607 174.820 175.510 -0.140 0.000 1.117 152 N CA 0.135 53.120 53.050 -0.109 0.000 0.845 152 N CB 0.320 38.721 38.487 -0.143 0.000 0.980 152 N HN 0.320 nan 8.380 nan 0.000 0.486 153 L N -0.074 121.079 121.223 -0.117 0.000 2.354 153 L HA 0.491 4.831 4.340 0.000 0.000 0.264 153 L C -0.584 176.276 176.870 -0.017 0.000 1.008 153 L CA -0.906 53.880 54.840 -0.090 0.000 0.819 153 L CB 2.078 44.066 42.059 -0.119 0.000 1.339 153 L HN -0.140 nan 8.230 nan 0.000 0.420 154 D N 0.418 120.808 120.400 -0.016 0.000 2.585 154 D HA 0.486 5.127 4.640 0.000 0.000 0.254 154 D C -0.315 175.971 176.300 -0.023 0.000 1.067 154 D CA -0.494 53.501 54.000 -0.010 0.000 1.090 154 D CB 2.489 43.281 40.800 -0.014 0.000 1.408 154 D HN 0.439 nan 8.370 nan 0.000 0.554 155 I N -1.167 119.381 120.570 -0.036 0.000 3.060 155 I HA 0.386 4.556 4.170 0.000 0.000 0.285 155 I C 0.372 176.415 176.117 -0.122 0.000 1.190 155 I CA -0.624 60.624 61.300 -0.087 0.000 1.363 155 I CB 0.400 38.359 38.000 -0.069 0.000 1.396 155 I HN 0.224 nan 8.210 nan 0.000 0.607 156 A N 4.408 127.075 122.820 -0.255 0.000 2.462 156 A HA 0.501 4.821 4.320 0.000 0.000 0.243 156 A C -2.141 175.367 177.584 -0.127 0.000 1.076 156 A CA -1.159 50.728 52.037 -0.248 0.000 0.773 156 A CB -0.777 17.858 19.000 -0.609 0.000 1.010 156 A HN 0.720 nan 8.150 nan 0.000 0.493 157 P HA 0.251 nan 4.420 nan 0.000 0.274 157 P C 0.695 177.954 177.300 -0.069 0.000 1.231 157 P CA 0.278 63.355 63.100 -0.040 0.000 0.790 157 P CB 1.103 32.787 31.700 -0.026 0.000 0.951 158 A N 2.691 125.419 122.820 -0.153 0.000 2.032 158 A HA -0.166 4.154 4.320 0.000 0.000 0.221 158 A C 2.200 179.141 177.584 -1.072 0.000 1.165 158 A CA 2.162 53.933 52.037 -0.443 0.000 0.645 158 A CB -1.559 17.235 19.000 -0.343 0.000 0.807 158 A HN 0.603 nan 8.150 nan 0.000 0.453 159 A N -0.064 122.360 122.820 -0.661 0.000 1.940 159 A HA -0.185 4.135 4.320 0.000 0.000 0.219 159 A C 1.658 179.052 177.584 -0.318 0.000 1.176 159 A CA 1.843 53.575 52.037 -0.509 0.000 0.631 159 A CB -0.473 18.487 19.000 -0.067 0.000 0.814 159 A HN 0.450 nan 8.150 nan 0.000 0.446 160 D N -0.836 119.503 120.400 -0.103 0.000 2.312 160 D HA 0.023 4.663 4.640 0.000 0.000 0.211 160 D C 1.758 178.110 176.300 0.087 0.000 0.964 160 D CA 1.172 55.238 54.000 0.110 0.000 0.877 160 D CB -0.195 40.770 40.800 0.275 0.000 0.924 160 D HN 0.471 nan 8.370 nan 0.000 0.515 161 G N -0.971 107.775 108.800 -0.090 0.000 2.921 161 G HA2 -0.108 3.852 3.960 0.000 0.000 0.213 161 G HA3 -0.108 3.852 3.960 0.000 0.000 0.213 161 G C 0.961 175.725 174.900 -0.227 0.000 1.143 161 G CA -0.177 44.721 45.100 -0.337 0.000 0.764 161 G HN 0.144 nan 8.290 nan 0.000 0.542 162 Y N 1.673 121.899 120.300 -0.123 0.000 2.224 162 Y HA -0.016 4.534 4.550 0.000 0.000 0.289 162 Y C 2.809 178.831 175.900 0.203 0.000 1.146 162 Y CA 0.589 58.680 58.100 -0.015 0.000 1.182 162 Y CB -0.803 37.494 38.460 -0.271 0.000 0.983 162 Y HN 0.186 nan 8.280 nan 0.000 0.524 163 G N -0.665 108.310 108.800 0.292 0.000 2.448 163 G HA2 -0.101 3.859 3.960 0.000 0.000 0.218 163 G HA3 -0.101 3.859 3.960 0.000 0.000 0.218 163 G C 1.390 176.410 174.900 0.201 0.000 1.135 163 G CA 0.389 45.682 45.100 0.322 0.000 0.784 163 G HN 0.390 nan 8.290 nan 0.000 0.543 164 L N 0.806 122.046 121.223 0.029 0.000 2.591 164 L HA 0.268 4.608 4.340 0.000 0.000 0.228 164 L C 2.912 179.708 176.870 -0.122 0.000 1.133 164 L CA 0.161 54.952 54.840 -0.081 0.000 0.880 164 L CB 0.059 41.944 42.059 -0.290 0.000 1.033 164 L HN 0.221 nan 8.230 nan 0.000 0.450 165 A N 0.650 123.410 122.820 -0.101 0.000 1.948 165 A HA -0.073 4.247 4.320 0.000 0.000 0.220 165 A C 1.951 179.183 177.584 -0.587 0.000 1.177 165 A CA 1.462 53.254 52.037 -0.409 0.000 0.636 165 A CB -0.721 17.954 19.000 -0.542 0.000 0.815 165 A HN 0.561 nan 8.150 nan 0.000 0.449 166 G N -2.675 105.969 108.800 -0.259 0.000 2.149 166 G HA2 -0.212 3.748 3.960 0.000 0.000 0.235 166 G HA3 -0.212 3.748 3.960 0.000 0.000 0.235 166 G C -0.074 174.746 174.900 -0.133 0.000 1.018 166 G CA 0.061 45.113 45.100 -0.081 0.000 0.728 166 G HN 0.346 nan 8.290 nan 0.000 0.508 167 F N 0.686 120.506 119.950 -0.218 0.000 2.450 167 F HA 0.451 4.979 4.527 0.000 0.000 0.339 167 F C -1.012 174.810 175.800 0.038 0.000 1.146 167 F CA -2.105 55.536 58.000 -0.598 0.000 1.267 167 F CB -0.003 38.072 39.000 -1.541 0.000 1.178 167 F HN -0.089 nan 8.300 nan 0.000 0.585 168 P HA -0.001 nan 4.420 nan 0.000 0.268 168 P C -1.940 175.599 177.300 0.398 0.000 1.208 168 P CA -0.903 62.365 63.100 0.280 0.000 0.777 168 P CB 0.042 31.867 31.700 0.210 0.000 0.875 169 P HA -0.142 nan 4.420 nan 0.000 0.220 169 P C 1.021 178.457 177.300 0.227 0.000 1.148 169 P CA 1.743 64.978 63.100 0.226 0.000 0.803 169 P CB -0.450 31.292 31.700 0.070 0.000 0.782 170 E N -0.486 119.802 120.200 0.145 0.000 2.494 170 E HA -0.092 4.258 4.350 0.000 0.000 0.193 170 E C 0.658 177.265 176.600 0.012 0.000 1.074 170 E CA -0.054 56.387 56.400 0.067 0.000 0.867 170 E CB -1.203 nan 29.700 nan 0.000 0.924 170 E HN 0.367 nan 8.360 nan 0.000 0.502 171 H N 0.667 119.698 119.070 -0.065 0.000 2.610 171 H HA 0.197 4.753 4.556 0.000 0.000 0.336 171 H C 1.659 176.746 175.328 -0.401 0.000 1.087 171 H CA 0.092 55.927 56.048 -0.355 0.000 1.405 171 H CB 1.256 30.636 29.762 -0.638 0.000 1.460 171 H HN 0.421 nan 8.280 nan 0.000 0.538 172 R N 3.074 123.322 120.500 -0.421 0.000 2.235 172 R HA 0.004 4.345 4.340 0.000 0.000 0.213 172 R C 1.630 177.740 176.300 -0.316 0.000 1.059 172 R CA 0.897 56.830 56.100 -0.280 0.000 0.997 172 R CB -0.148 29.994 30.300 -0.263 0.000 0.884 172 R HN 0.436 nan 8.270 nan 0.000 0.462 173 A N 1.585 123.990 122.820 -0.692 0.000 1.940 173 A HA -0.146 4.174 4.320 0.000 0.000 0.219 173 A C 1.668 178.956 177.584 -0.493 0.000 1.176 173 A CA 1.200 52.564 52.037 -1.121 0.000 0.631 173 A CB -1.066 16.296 19.000 -2.729 0.000 0.814 173 A HN 0.632 nan 8.150 nan 0.000 0.446 174 W N -0.879 120.286 121.300 -0.225 0.000 2.465 174 W HA -0.029 4.632 4.660 0.001 0.000 0.268 174 W C 2.118 178.673 176.519 0.061 0.000 1.242 174 W CA 0.719 58.063 57.345 -0.001 0.000 1.248 174 W CB 0.064 29.519 29.460 -0.009 0.000 1.118 174 W HN 0.194 nan 8.180 nan 0.000 0.587 175 R N -0.205 120.429 120.500 0.223 0.000 2.362 175 R HA 0.137 4.477 4.340 0.000 0.000 0.227 175 R C 0.239 176.631 176.300 0.153 0.000 0.905 175 R CA 0.213 56.410 56.100 0.161 0.000 1.067 175 R CB 0.141 30.498 30.300 0.096 0.000 1.078 175 R HN 0.140 nan 8.270 nan 0.000 0.516 176 E N 0.289 120.614 120.200 0.208 0.000 2.284 176 E HA 0.210 4.560 4.350 0.000 0.000 0.255 176 E C -0.409 176.368 176.600 0.296 0.000 1.052 176 E CA -0.737 55.813 56.400 0.251 0.000 0.904 176 E CB 1.054 30.952 29.700 0.329 0.000 1.217 176 E HN 0.006 nan 8.360 nan 0.000 0.438 177 E N 1.258 121.556 120.200 0.163 0.000 2.222 177 E HA 0.159 4.509 4.350 0.000 0.000 0.272 177 E C -1.816 174.564 176.600 -0.366 0.000 0.982 177 E CA -1.685 54.699 56.400 -0.027 0.000 0.842 177 E CB 1.406 31.073 29.700 -0.056 0.000 1.144 177 E HN 0.306 nan 8.360 nan 0.000 0.397 178 P HA 0.049 nan 4.420 nan 0.000 0.255 178 P C 0.663 177.749 177.300 -0.358 0.000 1.248 178 P CA 0.242 62.977 63.100 -0.609 0.000 0.807 178 P CB 0.193 31.304 31.700 -0.981 0.000 1.150 179 W N 0.199 121.457 121.300 -0.069 0.000 2.595 179 W HA 0.013 4.673 4.660 0.000 0.000 0.257 179 W C 2.238 178.961 176.519 0.341 0.000 1.267 179 W CA 0.584 58.026 57.345 0.161 0.000 1.300 179 W CB -0.991 28.549 29.460 0.133 0.000 1.120 179 W HN -0.086 nan 8.180 nan 0.000 0.618 180 I N 0.127 120.957 120.570 0.434 0.000 2.439 180 I HA -0.178 3.992 4.170 0.000 0.000 0.251 180 I C 2.237 178.485 176.117 0.218 0.000 1.139 180 I CA 2.701 64.198 61.300 0.329 0.000 1.438 180 I CB -2.140 nan 38.000 nan 0.000 1.085 180 I HN 0.352 nan 8.210 nan 0.000 0.427 181 H N -1.561 117.611 119.070 0.170 0.000 2.555 181 H HA 0.085 4.641 4.556 0.000 0.000 0.269 181 H C 1.847 177.124 175.328 -0.085 0.000 0.988 181 H CA 1.334 57.400 56.048 0.029 0.000 1.178 181 H CB -0.691 29.056 29.762 -0.024 0.000 1.373 181 H HN 0.892 nan 8.280 nan 0.000 0.588 182 H N -1.028 118.160 119.070 0.197 0.000 2.893 182 H HA 0.576 5.132 4.556 0.000 0.000 0.270 182 H C 1.469 176.911 175.328 0.189 0.000 1.095 182 H CA 0.338 56.518 56.048 0.219 0.000 1.186 182 H CB 0.649 30.602 29.762 0.319 0.000 1.562 182 H HN 0.733 nan 8.280 nan 0.000 0.536 183 A N 2.425 125.384 122.820 0.231 0.000 2.548 183 A HA 0.175 4.496 4.320 0.000 0.000 0.247 183 A C -2.002 175.463 177.584 -0.199 0.000 1.067 183 A CA -0.932 51.040 52.037 -0.108 0.000 0.757 183 A CB -0.164 18.732 19.000 -0.172 0.000 0.996 183 A HN 0.097 nan 8.150 nan 0.000 0.504 184 P HA 0.189 nan 4.420 nan 0.000 0.269 184 P C -2.512 174.653 177.300 -0.225 0.000 1.209 184 P CA -0.961 62.016 63.100 -0.204 0.000 0.776 184 P CB -0.234 31.344 31.700 -0.204 0.000 0.876 185 P HA 0.005 nan 4.420 nan 0.000 0.262 185 P C 0.936 178.156 177.300 -0.133 0.000 1.182 185 P CA 1.065 64.097 63.100 -0.113 0.000 0.761 185 P CB 0.076 31.737 31.700 -0.065 0.000 0.795 186 G N 1.726 110.444 108.800 -0.136 0.000 2.213 186 G HA2 -0.206 3.755 3.960 0.000 0.000 0.226 186 G HA3 -0.206 3.755 3.960 0.000 0.000 0.226 186 G C -0.035 174.754 174.900 -0.184 0.000 0.992 186 G CA -0.229 44.796 45.100 -0.125 0.000 0.632 186 G HN 0.657 nan 8.290 nan 0.000 0.511 187 c N 1.454 119.852 118.600 -0.337 0.000 2.285 187 c HA 0.712 5.282 4.570 0.000 0.000 0.335 187 c C 1.932 175.784 174.090 -0.397 0.000 1.267 187 c CA 0.515 56.493 56.329 -0.585 0.000 1.762 187 c CB 0.033 41.704 42.510 -1.397 0.000 2.365 187 c HN 1.971 nan 8.230 nan 0.000 0.527 188 G N 3.760 112.482 108.800 -0.131 0.000 3.099 188 G HA2 -0.086 3.874 3.960 0.000 0.000 0.331 188 G HA3 -0.086 3.874 3.960 0.000 0.000 0.331 188 G C -0.196 174.705 174.900 0.001 0.000 1.216 188 G CA 1.118 46.244 45.100 0.044 0.000 0.977 188 G HN 1.537 nan 8.290 nan 0.000 0.600 199 c N 1.469 120.040 118.600 -0.049 0.000 2.476 199 c HA 0.011 4.582 4.570 0.000 0.000 0.278 199 c C 2.202 176.275 174.090 -0.028 0.000 1.274 199 c CA 1.728 58.010 56.329 -0.079 0.000 1.713 199 c CB -0.823 41.628 42.510 -0.099 0.000 2.039 199 c HN 0.600 nan 8.230 nan 0.000 0.484 200 D N 0.334 120.740 120.400 0.010 0.000 2.178 200 D HA 0.012 4.653 4.640 0.000 0.000 0.201 200 D C 2.497 178.810 176.300 0.022 0.000 0.980 200 D CA 1.858 55.879 54.000 0.035 0.000 0.842 200 D CB -0.188 40.639 40.800 0.045 0.000 0.948 200 D HN 0.783 nan 8.370 nan 0.000 0.472 201 E N 0.499 120.704 120.200 0.009 0.000 2.216 201 E HA -0.011 4.339 4.350 0.000 0.000 0.192 201 E C 2.021 178.623 176.600 0.003 0.000 0.988 201 E CA 1.480 57.885 56.400 0.007 0.000 0.834 201 E CB -1.017 28.686 29.700 0.004 0.000 0.772 201 E HN 0.422 nan 8.360 nan 0.000 0.479 202 K N 0.776 121.170 120.400 -0.009 0.000 2.228 202 K HA -0.029 4.291 4.320 0.000 0.000 0.202 202 K C 2.487 179.085 176.600 -0.004 0.000 1.051 202 K CA 1.807 58.086 56.287 -0.014 0.000 0.960 202 K CB -1.053 31.422 32.500 -0.042 0.000 0.743 202 K HN 0.627 nan 8.250 nan 0.000 0.458 203 T N -1.864 112.692 114.554 0.002 0.000 2.985 203 T HA -0.118 4.232 4.350 0.000 0.000 0.266 203 T C 2.159 176.877 174.700 0.031 0.000 1.076 203 T CA 1.272 63.387 62.100 0.025 0.000 1.135 203 T CB 0.060 68.961 68.868 0.055 0.000 0.890 203 T HN 0.404 nan 8.240 nan 0.000 0.480 204 Q N 2.607 122.423 119.800 0.027 0.000 2.050 204 Q HA -0.096 4.244 4.340 0.000 0.000 0.202 204 Q C 2.484 178.500 176.000 0.027 0.000 0.980 204 Q CA 2.489 58.307 55.803 0.025 0.000 0.840 204 Q CB -0.705 28.046 28.738 0.021 0.000 0.898 204 Q HN 0.711 nan 8.270 nan 0.000 0.424 205 S N -0.840 114.877 115.700 0.027 0.000 2.428 205 S HA -0.051 4.419 4.470 0.000 0.000 0.230 205 S C 1.964 176.596 174.600 0.052 0.000 1.014 205 S CA 0.767 58.987 58.200 0.033 0.000 0.957 205 S CB -0.409 62.806 63.200 0.025 0.000 0.784 205 S HN 0.431 nan 8.310 nan 0.000 0.499 206 L N 1.276 122.532 121.223 0.055 0.000 2.093 206 L HA 0.087 4.427 4.340 0.000 0.000 0.208 206 L C 2.870 179.809 176.870 0.115 0.000 1.085 206 L CA 1.179 56.070 54.840 0.085 0.000 0.755 206 L CB -0.806 41.296 42.059 0.072 0.000 0.904 206 L HN 0.549 nan 8.230 nan 0.000 0.435 207 G N -1.187 107.655 108.800 0.070 0.000 2.421 207 G HA2 -0.137 3.824 3.960 0.000 0.000 0.217 207 G HA3 -0.137 3.824 3.960 0.000 0.000 0.217 207 G C 1.535 176.493 174.900 0.097 0.000 1.143 207 G CA 0.648 45.783 45.100 0.058 0.000 0.784 207 G HN 0.190 nan 8.290 nan 0.000 0.541 208 V N 1.198 121.155 119.914 0.073 0.000 2.379 208 V HA -0.020 4.101 4.120 0.000 0.000 0.245 208 V C 3.329 179.478 176.094 0.092 0.000 1.044 208 V CA 2.546 64.883 62.300 0.061 0.000 1.036 208 V CB -0.633 31.211 31.823 0.036 0.000 0.664 208 V HN 0.537 nan 8.190 nan 0.000 0.453 209 K N -0.363 120.104 120.400 0.111 0.000 2.148 209 K HA -0.177 4.144 4.320 0.000 0.000 0.204 209 K C 1.966 178.658 176.600 0.152 0.000 1.050 209 K CA 1.769 58.123 56.287 0.111 0.000 0.942 209 K CB -0.991 31.572 32.500 0.104 0.000 0.724 209 K HN 0.499 nan 8.250 nan 0.000 0.446 210 F N 0.546 120.535 119.950 0.066 0.000 2.113 210 F HA -0.032 4.495 4.527 -0.000 0.000 0.297 210 F C 2.010 177.878 175.800 0.113 0.000 1.103 210 F CA 1.415 59.475 58.000 0.100 0.000 1.248 210 F CB -0.127 38.941 39.000 0.112 0.000 0.999 210 F HN 0.127 nan 8.300 nan 0.000 0.475 211 L N 0.562 121.968 121.223 0.306 0.000 2.141 211 L HA -0.149 4.191 4.340 0.000 0.000 0.209 211 L C 1.643 178.568 176.870 0.092 0.000 1.094 211 L CA 1.844 56.795 54.840 0.185 0.000 0.763 211 L CB -1.099 41.016 42.059 0.094 0.000 0.908 211 L HN 0.024 nan 8.230 nan 0.000 0.437 212 D N 0.212 120.652 120.400 0.066 0.000 2.117 212 D HA -0.127 4.513 4.640 0.000 0.000 0.198 212 D C 2.260 178.573 176.300 0.021 0.000 0.982 212 D CA 1.555 55.578 54.000 0.038 0.000 0.828 212 D CB -0.026 40.795 40.800 0.034 0.000 0.967 212 D HN 0.617 nan 8.370 nan 0.000 0.464 213 E N -0.313 119.884 120.200 -0.004 0.000 2.230 213 E HA -0.100 4.250 4.350 0.000 0.000 0.192 213 E C 1.805 178.371 176.600 -0.056 0.000 0.987 213 E CA 0.450 56.823 56.400 -0.045 0.000 0.841 213 E CB -0.974 28.680 29.700 -0.076 0.000 0.783 213 E HN 0.498 nan 8.360 nan 0.000 0.481 214 Y N 0.791 121.001 120.300 -0.150 0.000 2.243 214 Y HA -0.018 4.532 4.550 0.000 0.000 0.293 214 Y C 2.469 178.399 175.900 0.049 0.000 1.124 214 Y CA 1.914 59.962 58.100 -0.087 0.000 1.159 214 Y CB 0.203 38.603 38.460 -0.100 0.000 1.008 214 Y HN 0.226 nan 8.280 nan 0.000 0.527 215 Q N -0.590 119.270 119.800 0.101 0.000 2.181 215 Q HA -0.189 4.151 4.340 0.000 0.000 0.205 215 Q C 2.367 178.397 176.000 0.050 0.000 0.980 215 Q CA 1.759 57.655 55.803 0.154 0.000 0.862 215 Q CB -0.168 28.668 28.738 0.163 0.000 0.905 215 Q HN 0.393 nan 8.270 nan 0.000 0.429 216 S N 0.611 116.291 115.700 -0.034 0.000 2.382 216 S HA -0.129 4.341 4.470 0.000 0.000 0.228 216 S C 1.664 176.176 174.600 -0.147 0.000 1.027 216 S CA 1.097 59.248 58.200 -0.082 0.000 0.991 216 S CB -0.019 63.143 63.200 -0.063 0.000 0.823 216 S HN 0.300 nan 8.310 nan 0.000 0.469 217 K N 0.684 120.964 120.400 -0.200 0.000 2.103 217 K HA -0.006 4.315 4.320 0.000 0.000 0.204 217 K C 2.227 178.645 176.600 -0.303 0.000 1.052 217 K CA 1.302 57.451 56.287 -0.231 0.000 0.945 217 K CB -0.351 32.008 32.500 -0.234 0.000 0.722 217 K HN 0.398 nan 8.250 nan 0.000 0.443 218 V N 0.253 119.967 119.914 -0.334 0.000 2.649 218 V HA -0.103 4.017 4.120 0.000 0.000 0.248 218 V C 1.790 177.665 176.094 -0.365 0.000 1.054 218 V CA 1.272 63.396 62.300 -0.293 0.000 1.073 218 V CB -0.207 31.573 31.823 -0.071 0.000 0.699 218 V HN 0.137 nan 8.190 nan 0.000 0.463 219 K N 0.182 120.355 120.400 -0.378 0.000 2.057 219 K HA -0.175 4.145 4.320 0.000 0.000 0.207 219 K C 2.476 178.740 176.600 -0.561 0.000 1.049 219 K CA 1.956 57.779 56.287 -0.774 0.000 0.931 219 K CB -0.297 31.862 32.500 -0.569 0.000 0.714 219 K HN 0.483 nan 8.250 nan 0.000 0.440 220 R N 1.009 121.304 120.500 -0.341 0.000 2.081 220 R HA -0.218 4.122 4.340 0.000 0.000 0.235 220 R C 2.401 178.520 176.300 -0.301 0.000 1.131 220 R CA 1.801 57.755 56.100 -0.242 0.000 0.960 220 R CB -0.048 30.144 30.300 -0.181 0.000 0.856 220 R HN 0.067 nan 8.270 nan 0.000 0.436 221 Q N 0.539 120.065 119.800 -0.456 0.000 2.046 221 Q HA -0.079 4.261 4.340 0.000 0.000 0.200 221 Q C 1.880 177.609 176.000 -0.452 0.000 0.975 221 Q CA 1.664 57.127 55.803 -0.567 0.000 0.836 221 Q CB -0.076 27.981 28.738 -1.135 0.000 0.896 221 Q HN 0.339 nan 8.270 nan 0.000 0.428 222 I N -0.212 120.056 120.570 -0.503 0.000 2.333 222 I HA -0.125 4.045 4.170 0.000 0.000 0.246 222 I C 1.614 177.423 176.117 -0.514 0.000 1.106 222 I CA 0.993 61.990 61.300 -0.505 0.000 1.411 222 I CB -1.134 36.561 38.000 -0.509 0.000 1.082 222 I HN 0.151 nan 8.210 nan 0.000 0.420 223 F N 1.253 120.911 119.950 -0.486 0.000 2.558 223 F HA 0.050 4.577 4.527 -0.000 0.000 0.298 223 F C 2.659 178.346 175.800 -0.189 0.000 1.119 223 F CA 0.178 57.951 58.000 -0.377 0.000 1.451 223 F CB -1.412 37.441 39.000 -0.246 0.000 1.091 223 F HN -0.002 nan 8.300 nan 0.000 0.563 224 S N 0.022 115.709 115.700 -0.022 0.000 2.395 224 S HA -0.031 4.440 4.470 0.000 0.000 0.225 224 S C 2.538 177.142 174.600 0.007 0.000 1.027 224 S CA 0.965 59.155 58.200 -0.016 0.000 0.965 224 S CB -0.787 62.376 63.200 -0.063 0.000 0.812 224 S HN 0.434 nan 8.310 nan 0.000 0.482 225 G N 0.986 109.770 108.800 -0.025 0.000 2.440 225 G HA2 -0.229 3.731 3.960 0.000 0.000 0.218 225 G HA3 -0.229 3.731 3.960 0.000 0.000 0.218 225 G C 1.099 176.127 174.900 0.213 0.000 1.154 225 G CA 0.826 45.960 45.100 0.057 0.000 0.767 225 G HN 0.451 nan 8.290 nan 0.000 0.552 226 Y N 0.771 121.104 120.300 0.054 0.000 2.333 226 Y HA 0.002 4.552 4.550 0.000 0.000 0.290 226 Y C 2.755 178.660 175.900 0.008 0.000 1.144 226 Y CA 0.755 58.879 58.100 0.039 0.000 1.228 226 Y CB -0.364 38.127 38.460 0.052 0.000 0.985 226 Y HN 0.353 nan 8.280 nan 0.000 0.542 227 Q N -0.599 119.297 119.800 0.161 0.000 2.220 227 Q HA 0.054 4.394 4.340 0.000 0.000 0.205 227 Q C 1.590 177.620 176.000 0.051 0.000 0.865 227 Q CA 0.393 56.242 55.803 0.077 0.000 0.960 227 Q CB 0.121 28.890 28.738 0.051 0.000 1.097 227 Q HN 0.365 nan 8.270 nan 0.000 0.493 228 S N 0.197 115.932 115.700 0.058 0.000 2.603 228 S HA -0.080 4.390 4.470 0.000 0.000 0.220 228 S C 1.237 175.854 174.600 0.028 0.000 0.967 228 S CA 0.600 58.821 58.200 0.035 0.000 0.920 228 S CB 0.034 63.254 63.200 0.033 0.000 0.773 228 S HN 0.393 nan 8.310 nan 0.000 0.529 229 D N 1.372 121.790 120.400 0.029 0.000 2.333 229 D HA 0.049 4.689 4.640 0.000 0.000 0.208 229 D C 0.586 176.895 176.300 0.014 0.000 0.984 229 D CA -0.340 53.671 54.000 0.018 0.000 0.873 229 D CB -0.612 40.195 40.800 0.013 0.000 0.935 229 D HN 0.451 nan 8.370 nan 0.000 0.521 230 I N 1.372 121.951 120.570 0.015 0.000 2.821 230 I HA -0.099 4.071 4.170 0.000 0.000 0.294 230 I C -0.072 176.054 176.117 0.016 0.000 1.210 230 I CA 0.717 62.024 61.300 0.012 0.000 1.430 230 I CB 0.144 38.151 38.000 0.011 0.000 1.356 230 I HN -0.112 nan 8.210 nan 0.000 0.563 231 D N 4.357 124.768 120.400 0.018 0.000 2.481 231 D HA 0.248 4.889 4.640 0.000 0.000 0.246 231 D C 0.698 177.019 176.300 0.035 0.000 1.109 231 D CA -0.378 53.641 54.000 0.031 0.000 0.845 231 D CB 1.435 42.257 40.800 0.036 0.000 1.160 231 D HN 0.459 nan 8.370 nan 0.000 0.534 232 T N 1.276 115.858 114.554 0.045 0.000 2.737 232 T HA -0.168 4.182 4.350 0.000 0.000 0.265 232 T C 1.579 176.311 174.700 0.052 0.000 1.038 232 T CA 1.131 63.256 62.100 0.041 0.000 1.144 232 T CB -0.446 68.448 68.868 0.043 0.000 0.866 232 T HN 0.543 nan 8.240 nan 0.000 0.434 233 H N 1.994 121.062 119.070 -0.004 0.000 2.460 233 H HA 0.038 4.595 4.556 0.000 0.000 0.297 233 H C 0.907 176.232 175.328 -0.004 0.000 1.103 233 H CA 0.977 57.023 56.048 -0.004 0.000 1.292 233 H CB -0.306 29.454 29.762 -0.004 0.000 1.376 233 H HN 0.219 nan 8.280 nan 0.000 0.531 234 N N 1.269 119.955 118.700 -0.024 0.000 3.245 234 N HA 0.112 4.852 4.740 0.000 0.000 0.296 234 N C 0.268 175.738 175.510 -0.066 0.000 1.254 234 N CA 0.652 53.663 53.050 -0.065 0.000 1.190 234 N CB 0.098 38.582 38.487 -0.005 0.000 1.460 234 N HN 0.547 nan 8.380 nan 0.000 0.538 235 R N 0.000 120.438 120.500 -0.103 0.000 2.786 235 R HA 0.000 4.340 4.340 0.000 0.000 0.208 235 R CA 0.000 56.058 56.100 -0.070 0.000 0.921 235 R CB 0.000 nan 30.300 nan 0.000 0.687 235 R HN 0.000 nan 8.270 nan 0.000 0.535