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 2dhf_1_B DATA FIRST_RESID 4 DATA SEQUENCE LNCIVAVSQN MGIGKNGDLP WPPLRNEFRY FQRMTTTSSV EGKQNLVIMG DATA SEQUENCE KKTWFSIPEK NRPLKGRINL VLSRELKEPP QGAHFLSRSL DDALKLTEQP DATA SEQUENCE ELANKVDMVW IVGGSSVYKE AMNHPGHLKL FVTRIMQDFE SDTFFPEIDL DATA SEQUENCE EKYKLLPEYP GVLSDVQEEK GIKYKFEVYE KN 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.756 176.870 -0.190 0.000 1.165 4 L CA 0.000 54.750 54.840 -0.151 0.000 0.813 4 L CB 0.000 42.032 42.059 -0.045 0.000 0.961 5 N N 2.776 121.310 118.700 -0.277 0.000 2.346 5 N HA 0.489 5.229 4.740 0.000 0.000 0.289 5 N C -1.123 174.443 175.510 0.093 0.000 1.027 5 N CA -0.400 52.493 53.050 -0.262 0.000 0.864 5 N CB 2.550 40.286 38.487 -1.252 0.000 1.370 5 N HN 0.336 nan 8.380 nan 0.000 0.481 6 C N 2.046 121.528 119.300 0.303 0.000 2.355 6 C HA 0.635 5.095 4.460 0.000 0.000 0.332 6 C C 0.532 175.829 174.990 0.512 0.000 1.255 6 C CA -0.686 58.588 59.018 0.427 0.000 1.792 6 C CB 0.122 28.070 27.740 0.347 0.000 2.300 6 C HN 0.708 nan 8.230 nan 0.000 0.515 7 I N 3.540 124.410 120.570 0.499 0.000 2.534 7 I HA 0.702 4.872 4.170 0.000 0.000 0.286 7 I C -0.996 175.331 176.117 0.350 0.000 1.094 7 I CA 0.004 61.548 61.300 0.407 0.000 1.055 7 I CB 1.010 39.149 38.000 0.232 0.000 1.225 7 I HN 0.509 nan 8.210 nan 0.000 0.435 8 V N 6.511 126.516 119.914 0.151 0.000 3.181 8 V HA 0.951 5.071 4.120 0.000 0.000 0.308 8 V C -1.277 174.844 176.094 0.044 0.000 1.214 8 V CA -0.242 62.083 62.300 0.042 0.000 1.053 8 V CB 2.322 33.869 31.823 -0.460 0.000 1.069 8 V HN 0.805 nan 8.190 nan 0.000 0.441 9 A N 2.741 125.609 122.820 0.079 0.000 2.356 9 A HA 0.876 5.196 4.320 0.000 0.000 0.310 9 A C -1.083 176.552 177.584 0.084 0.000 1.075 9 A CA -0.272 51.794 52.037 0.048 0.000 0.746 9 A CB 1.632 20.760 19.000 0.212 0.000 1.221 9 A HN 1.731 nan 8.150 nan 0.000 0.443 10 V N 0.908 120.780 119.914 -0.069 0.000 2.656 10 V HA 0.814 4.934 4.120 0.000 0.000 0.307 10 V C 0.365 176.431 176.094 -0.047 0.000 1.051 10 V CA -0.282 62.037 62.300 0.032 0.000 0.893 10 V CB 0.891 32.682 31.823 -0.053 0.000 0.999 10 V HN 1.230 nan 8.190 nan 0.000 0.426 11 S N 2.378 118.174 115.700 0.161 0.000 2.626 11 S HA 0.194 4.664 4.470 0.000 0.000 0.257 11 S C 0.927 175.604 174.600 0.129 0.000 1.288 11 S CA 0.304 58.604 58.200 0.167 0.000 0.980 11 S CB 0.808 64.290 63.200 0.471 0.000 0.975 11 S HN 0.846 nan 8.310 nan 0.000 0.577 12 Q N 0.774 120.642 119.800 0.114 0.000 2.167 12 Q HA -0.113 4.227 4.340 0.000 0.000 0.202 12 Q C 0.898 176.963 176.000 0.107 0.000 0.970 12 Q CA 1.395 57.241 55.803 0.072 0.000 0.855 12 Q CB -0.270 28.486 28.738 0.031 0.000 0.911 12 Q HN 0.866 nan 8.270 nan 0.000 0.438 13 N N -0.266 118.534 118.700 0.168 0.000 2.375 13 N HA -0.031 4.709 4.740 0.000 0.000 0.220 13 N C -0.224 175.472 175.510 0.310 0.000 1.170 13 N CA 0.209 53.377 53.050 0.196 0.000 0.833 13 N CB 0.304 38.913 38.487 0.203 0.000 1.069 13 N HN 0.148 nan 8.380 nan 0.000 0.479 14 M N -1.857 117.915 119.600 0.287 0.000 2.818 14 M HA -0.126 4.354 4.480 0.000 0.000 0.194 14 M C 0.413 177.024 176.300 0.518 0.000 0.586 14 M CA 0.723 56.239 55.300 0.359 0.000 0.664 14 M CB -2.493 30.315 32.600 0.345 0.000 2.418 14 M HN 0.363 nan 8.290 nan 0.000 0.517 15 G N 1.215 110.278 108.800 0.438 0.000 2.395 15 G HA2 0.606 4.566 3.960 0.000 0.000 0.283 15 G HA3 0.606 4.566 3.960 0.000 0.000 0.283 15 G C 0.968 175.977 174.900 0.181 0.000 1.178 15 G CA -0.162 45.030 45.100 0.153 0.000 0.837 15 G HN 0.741 nan 8.290 nan 0.000 0.518 16 I N -0.046 120.527 120.570 0.005 0.000 4.240 16 I HA 0.554 4.724 4.170 0.000 0.000 0.331 16 I C 0.452 176.469 176.117 -0.167 0.000 1.381 16 I CA -0.282 61.048 61.300 0.050 0.000 1.136 16 I CB 0.889 39.023 38.000 0.224 0.000 1.137 16 I HN 0.572 nan 8.210 nan 0.000 0.411 17 G N 1.612 110.261 108.800 -0.252 0.000 2.702 17 G HA2 0.489 4.450 3.960 0.000 0.000 0.296 17 G HA3 0.489 4.450 3.960 0.000 0.000 0.296 17 G C -2.118 172.630 174.900 -0.253 0.000 1.463 17 G CA -0.716 44.221 45.100 -0.273 0.000 0.890 17 G HN 0.110 nan 8.290 nan 0.000 0.534 18 K N 1.303 121.567 120.400 -0.226 0.000 2.545 18 K HA 0.446 4.766 4.320 0.000 0.000 0.252 18 K C 0.328 176.855 176.600 -0.121 0.000 0.948 18 K CA -0.599 55.596 56.287 -0.153 0.000 0.827 18 K CB 0.505 32.931 32.500 -0.122 0.000 1.128 18 K HN 0.486 nan 8.250 nan 0.000 0.429 19 N N 3.468 122.116 118.700 -0.086 0.000 2.686 19 N HA -0.207 4.533 4.740 0.000 0.000 0.261 19 N C 0.183 175.649 175.510 -0.073 0.000 1.001 19 N CA 1.439 54.450 53.050 -0.065 0.000 0.764 19 N CB -1.519 36.937 38.487 -0.051 0.000 0.898 19 N HN 1.147 nan 8.380 nan 0.000 0.544 20 G N -0.541 108.214 108.800 -0.075 0.000 2.356 20 G HA2 -0.277 3.683 3.960 0.000 0.000 0.296 20 G HA3 -0.277 3.683 3.960 0.000 0.000 0.296 20 G C -0.388 174.455 174.900 -0.094 0.000 1.022 20 G CA 0.870 45.930 45.100 -0.067 0.000 0.961 20 G HN 0.810 nan 8.290 nan 0.000 0.510 21 D N -1.532 118.782 120.400 -0.143 0.000 2.639 21 D HA 0.437 5.077 4.640 0.000 0.000 0.271 21 D C 0.340 176.454 176.300 -0.310 0.000 1.254 21 D CA -0.721 53.166 54.000 -0.189 0.000 0.810 21 D CB 1.027 41.729 40.800 -0.163 0.000 1.351 21 D HN 0.108 nan 8.370 nan 0.000 0.427 22 L N 2.139 123.107 121.223 -0.426 0.000 2.439 22 L HA 0.244 4.584 4.340 0.000 0.000 0.269 22 L C -1.019 175.355 176.870 -0.826 0.000 1.179 22 L CA -1.159 53.184 54.840 -0.828 0.000 0.828 22 L CB 0.639 42.061 42.059 -1.061 0.000 1.106 22 L HN 0.342 nan 8.230 nan 0.000 0.467 23 P HA -0.114 nan 4.420 nan 0.000 0.221 23 P C -0.435 176.522 177.300 -0.572 0.000 1.150 23 P CA 0.938 63.700 63.100 -0.564 0.000 0.800 23 P CB -0.027 31.507 31.700 -0.276 0.000 0.787 24 W N 0.628 121.526 121.300 -0.670 0.000 2.485 24 W HA 0.675 5.335 4.660 0.000 0.000 0.364 24 W C -2.390 173.893 176.519 -0.394 0.000 1.171 24 W CA -2.853 53.962 57.345 -0.883 0.000 1.304 24 W CB -1.292 27.537 29.460 -1.051 0.000 1.335 24 W HN -0.292 nan 8.180 nan 0.000 0.643 25 P HA 0.231 nan 4.420 nan 0.000 0.274 25 P C -2.400 174.948 177.300 0.080 0.000 1.246 25 P CA -1.478 61.633 63.100 0.018 0.000 0.795 25 P CB 0.093 31.833 31.700 0.067 0.000 1.006 26 P HA 0.244 nan 4.420 nan 0.000 0.287 26 P C -0.559 176.803 177.300 0.105 0.000 1.294 26 P CA 0.034 63.216 63.100 0.136 0.000 0.776 26 P CB 0.323 32.194 31.700 0.286 0.000 0.889 27 L N 4.458 125.678 121.223 -0.005 0.000 2.328 27 L HA 0.325 4.665 4.340 0.000 0.000 0.280 27 L C 2.143 179.033 176.870 0.033 0.000 1.111 27 L CA -0.494 54.312 54.840 -0.057 0.000 0.909 27 L CB 0.286 42.171 42.059 -0.291 0.000 1.277 27 L HN 0.453 nan 8.230 nan 0.000 0.433 28 R N 2.457 123.048 120.500 0.152 0.000 2.117 28 R HA -0.196 4.144 4.340 0.000 0.000 0.243 28 R C 0.980 177.406 176.300 0.211 0.000 1.143 28 R CA 1.916 58.145 56.100 0.216 0.000 0.968 28 R CB 0.155 30.546 30.300 0.152 0.000 0.863 28 R HN 0.620 nan 8.270 nan 0.000 0.444 29 N N 0.367 119.176 118.700 0.182 0.000 2.416 29 N HA -0.103 4.637 4.740 0.000 0.000 0.177 29 N C 1.435 177.109 175.510 0.273 0.000 1.036 29 N CA 0.683 53.873 53.050 0.233 0.000 0.901 29 N CB -0.086 38.553 38.487 0.253 0.000 0.976 29 N HN 0.296 nan 8.380 nan 0.000 0.444 30 E N 0.275 120.545 120.200 0.118 0.000 2.122 30 E HA 0.028 4.378 4.350 0.000 0.000 0.190 30 E C 1.087 177.786 176.600 0.166 0.000 0.977 30 E CA 0.457 56.895 56.400 0.063 0.000 0.820 30 E CB -0.155 29.305 29.700 -0.401 0.000 0.770 30 E HN 0.164 nan 8.360 nan 0.000 0.462 31 F N 0.832 120.857 119.950 0.125 0.000 2.365 31 F HA 0.031 4.558 4.527 0.000 0.000 0.300 31 F C 2.552 178.448 175.800 0.161 0.000 1.090 31 F CA 0.717 58.782 58.000 0.109 0.000 1.408 31 F CB -0.191 38.822 39.000 0.022 0.000 1.060 31 F HN -0.007 nan 8.300 nan 0.000 0.534 32 R N -1.303 119.402 120.500 0.341 0.000 2.090 32 R HA -0.167 4.173 4.340 0.000 0.000 0.228 32 R C 2.174 178.597 176.300 0.206 0.000 1.110 32 R CA 1.164 57.404 56.100 0.233 0.000 0.973 32 R CB -0.577 29.843 30.300 0.200 0.000 0.869 32 R HN 0.355 nan 8.270 nan 0.000 0.440 33 Y N -0.241 120.125 120.300 0.111 0.000 2.133 33 Y HA -0.239 4.311 4.550 0.000 0.000 0.287 33 Y C 1.834 177.712 175.900 -0.037 0.000 1.134 33 Y CA 1.871 59.964 58.100 -0.012 0.000 1.133 33 Y CB -0.420 37.989 38.460 -0.086 0.000 0.987 33 Y HN 0.118 nan 8.280 nan 0.000 0.502 34 F N 1.235 121.149 119.950 -0.058 0.000 2.161 34 F HA -0.256 4.271 4.527 0.000 0.000 0.300 34 F C 2.521 178.135 175.800 -0.309 0.000 1.089 34 F CA 2.165 60.031 58.000 -0.223 0.000 1.282 34 F CB -0.586 38.432 39.000 0.030 0.000 1.010 34 F HN 0.245 nan 8.300 nan 0.000 0.485 35 Q N 0.628 120.469 119.800 0.068 0.000 2.020 35 Q HA -0.242 4.098 4.340 0.000 0.000 0.202 35 Q C 2.551 178.399 176.000 -0.254 0.000 0.982 35 Q CA 1.656 57.431 55.803 -0.046 0.000 0.838 35 Q CB -0.365 28.440 28.738 0.111 0.000 0.899 35 Q HN 0.475 nan 8.270 nan 0.000 0.423 36 R N -0.435 119.933 120.500 -0.219 0.000 2.082 36 R HA -0.163 4.177 4.340 0.000 0.000 0.234 36 R C 2.475 178.560 176.300 -0.358 0.000 1.136 36 R CA 2.155 58.124 56.100 -0.219 0.000 0.935 36 R CB -0.178 30.024 30.300 -0.163 0.000 0.842 36 R HN 0.363 nan 8.270 nan 0.000 0.430 37 M N 0.094 119.351 119.600 -0.572 0.000 2.106 37 M HA -0.165 4.316 4.480 0.000 0.000 0.259 37 M C 2.437 178.148 176.300 -0.982 0.000 1.068 37 M CA 2.392 57.239 55.300 -0.756 0.000 1.100 37 M CB -1.369 30.540 32.600 -1.151 0.000 1.351 37 M HN 0.376 nan 8.290 nan 0.000 0.404 38 T N -2.990 110.817 114.554 -1.246 0.000 2.942 38 T HA -0.024 4.326 4.350 0.000 0.000 0.265 38 T C 1.647 175.989 174.700 -0.596 0.000 1.062 38 T CA 1.613 62.866 62.100 -1.411 0.000 1.139 38 T CB -0.551 67.410 68.868 -1.511 0.000 0.883 38 T HN 0.316 nan 8.240 nan 0.000 0.468 39 T N 1.965 116.283 114.554 -0.394 0.000 3.014 39 T HA 0.096 4.446 4.350 0.000 0.000 0.263 39 T C 0.737 175.382 174.700 -0.091 0.000 1.078 39 T CA 0.613 62.608 62.100 -0.176 0.000 1.135 39 T CB -0.319 68.470 68.868 -0.132 0.000 0.895 39 T HN 0.461 nan 8.240 nan 0.000 0.480 40 T N 2.798 117.293 114.554 -0.097 0.000 2.779 40 T HA 0.368 4.718 4.350 0.000 0.000 0.296 40 T C -0.010 174.715 174.700 0.041 0.000 0.938 40 T CA -0.230 61.855 62.100 -0.025 0.000 1.119 40 T CB 0.909 69.758 68.868 -0.033 0.000 0.891 40 T HN 0.102 nan 8.240 nan 0.000 0.526 41 S N 1.968 117.688 115.700 0.033 0.000 2.472 41 S HA 0.343 4.813 4.470 0.000 0.000 0.303 41 S C 1.399 176.017 174.600 0.032 0.000 1.099 41 S CA -0.894 57.332 58.200 0.042 0.000 1.077 41 S CB 1.064 64.280 63.200 0.028 0.000 1.031 41 S HN 0.616 nan 8.310 nan 0.000 0.487 42 S N 2.397 118.117 115.700 0.033 0.000 2.382 42 S HA -0.011 4.459 4.470 0.000 0.000 0.228 42 S C 0.605 175.216 174.600 0.017 0.000 1.027 42 S CA 0.704 58.920 58.200 0.026 0.000 0.991 42 S CB -0.220 62.995 63.200 0.025 0.000 0.823 42 S HN 0.645 nan 8.310 nan 0.000 0.469 43 V N 2.421 122.344 119.914 0.014 0.000 2.612 43 V HA 0.311 4.431 4.120 0.000 0.000 0.301 43 V C -0.156 175.943 176.094 0.008 0.000 1.046 43 V CA -1.122 61.184 62.300 0.010 0.000 0.946 43 V CB 1.457 33.284 31.823 0.007 0.000 1.003 43 V HN 0.273 nan 8.190 nan 0.000 0.459 44 E N 2.383 122.587 120.200 0.006 0.000 2.289 44 E HA 0.490 4.840 4.350 0.000 0.000 0.278 44 E C 1.036 177.639 176.600 0.004 0.000 1.032 44 E CA 0.272 56.675 56.400 0.005 0.000 0.854 44 E CB 0.917 30.619 29.700 0.004 0.000 1.046 44 E HN 1.133 nan 8.360 nan 0.000 0.409 45 G N 2.919 111.721 108.800 0.004 0.000 2.159 45 G HA2 -0.300 3.660 3.960 0.000 0.000 0.256 45 G HA3 -0.300 3.660 3.960 0.000 0.000 0.256 45 G C 0.020 174.921 174.900 0.002 0.000 0.977 45 G CA 0.168 45.269 45.100 0.002 0.000 0.652 45 G HN 0.430 nan 8.290 nan 0.000 0.531 46 K N -0.343 120.059 120.400 0.003 0.000 2.267 46 K HA 0.699 5.019 4.320 0.000 0.000 0.246 46 K C -0.059 176.544 176.600 0.006 0.000 0.954 46 K CA -0.645 55.644 56.287 0.002 0.000 0.824 46 K CB 1.813 34.314 32.500 0.001 0.000 1.167 46 K HN 0.238 nan 8.250 nan 0.000 0.431 47 Q N 0.653 120.456 119.800 0.006 0.000 2.484 47 Q HA 0.357 4.697 4.340 0.000 0.000 0.285 47 Q C -1.079 174.938 176.000 0.028 0.000 1.097 47 Q CA -1.066 54.745 55.803 0.013 0.000 0.802 47 Q CB 1.871 30.611 28.738 0.002 0.000 1.444 47 Q HN 0.415 nan 8.270 nan 0.000 0.429 48 N N 0.697 119.431 118.700 0.057 0.000 2.508 48 N HA 0.424 5.164 4.740 0.000 0.000 0.285 48 N C -1.332 174.241 175.510 0.104 0.000 1.144 48 N CA -0.423 52.695 53.050 0.114 0.000 0.978 48 N CB 0.859 39.476 38.487 0.216 0.000 1.180 48 N HN 0.344 nan 8.380 nan 0.000 0.484 49 L N 1.289 122.583 121.223 0.118 0.000 2.329 49 L HA 0.556 4.896 4.340 0.000 0.000 0.279 49 L C -0.880 176.095 176.870 0.175 0.000 1.014 49 L CA -0.912 53.990 54.840 0.105 0.000 0.814 49 L CB 1.466 43.538 42.059 0.021 0.000 1.257 49 L HN 0.353 nan 8.230 nan 0.000 0.424 50 V N 3.456 123.473 119.914 0.173 0.000 2.384 50 V HA 0.618 4.738 4.120 0.000 0.000 0.287 50 V C -0.170 176.023 176.094 0.166 0.000 1.020 50 V CA -0.571 61.844 62.300 0.192 0.000 0.850 50 V CB 1.113 33.042 31.823 0.176 0.000 0.987 50 V HN 0.676 nan 8.190 nan 0.000 0.436 51 I N 7.067 127.723 120.570 0.142 0.000 2.354 51 I HA 0.682 4.852 4.170 0.000 0.000 0.292 51 I C 0.058 176.232 176.117 0.096 0.000 0.989 51 I CA -0.452 60.905 61.300 0.095 0.000 1.188 51 I CB 1.716 39.748 38.000 0.053 0.000 1.342 51 I HN 0.855 nan 8.210 nan 0.000 0.457 52 M N 4.149 123.796 119.600 0.078 0.000 2.569 52 M HA 0.693 5.173 4.480 0.000 0.000 0.279 52 M C -0.284 176.035 176.300 0.032 0.000 1.253 52 M CA -0.754 54.579 55.300 0.056 0.000 0.867 52 M CB 1.697 34.369 32.600 0.119 0.000 1.727 52 M HN 0.459 nan 8.290 nan 0.000 0.467 53 G N 0.869 109.671 108.800 0.003 0.000 2.683 53 G HA2 0.185 4.145 3.960 0.000 0.000 0.260 53 G HA3 0.185 4.145 3.960 0.000 0.000 0.260 53 G C 0.205 175.140 174.900 0.059 0.000 1.238 53 G CA -0.339 44.768 45.100 0.012 0.000 0.934 53 G HN 0.991 nan 8.290 nan 0.000 0.534 54 K N -0.286 120.159 120.400 0.075 0.000 2.031 54 K HA -0.057 4.263 4.320 0.000 0.000 0.205 54 K C 2.420 179.168 176.600 0.247 0.000 1.049 54 K CA 1.158 57.535 56.287 0.151 0.000 0.939 54 K CB -0.211 32.385 32.500 0.161 0.000 0.717 54 K HN 0.438 nan 8.250 nan 0.000 0.438 55 K N 0.067 120.576 120.400 0.183 0.000 2.074 55 K HA -0.134 4.186 4.320 0.000 0.000 0.209 55 K C 2.101 178.779 176.600 0.129 0.000 1.048 55 K CA 1.994 58.383 56.287 0.170 0.000 0.926 55 K CB -0.346 32.204 32.500 0.084 0.000 0.713 55 K HN 0.262 nan 8.250 nan 0.000 0.444 56 T N 1.299 115.901 114.554 0.079 0.000 2.674 56 T HA -0.204 4.146 4.350 0.000 0.000 0.265 56 T C 1.318 176.030 174.700 0.020 0.000 1.039 56 T CA 1.172 63.294 62.100 0.035 0.000 1.150 56 T CB -0.509 68.371 68.868 0.020 0.000 0.864 56 T HN 0.457 nan 8.240 nan 0.000 0.427 57 W N 1.497 122.714 121.300 -0.139 0.000 2.280 57 W HA -0.314 4.346 4.660 0.001 0.000 0.332 57 W C 1.696 178.007 176.519 -0.345 0.000 1.300 57 W CA 1.467 58.636 57.345 -0.293 0.000 1.274 57 W CB -0.815 28.381 29.460 -0.440 0.000 1.141 57 W HN 0.247 nan 8.180 nan 0.000 0.474 58 F N 1.708 121.627 119.950 -0.051 0.000 2.186 58 F HA -0.193 4.334 4.527 0.000 0.000 0.299 58 F C 3.017 178.717 175.800 -0.167 0.000 1.090 58 F CA 2.118 60.044 58.000 -0.123 0.000 1.307 58 F CB -1.349 37.669 39.000 0.031 0.000 1.019 58 F HN -0.078 nan 8.300 nan 0.000 0.489 59 S N -0.132 115.577 115.700 0.016 0.000 2.537 59 S HA -0.072 4.398 4.470 0.000 0.000 0.240 59 S C 0.739 175.252 174.600 -0.145 0.000 0.981 59 S CA 0.199 58.366 58.200 -0.056 0.000 0.948 59 S CB -1.192 61.970 63.200 -0.063 0.000 0.759 59 S HN 0.206 nan 8.310 nan 0.000 0.531 60 I N 2.789 123.212 120.570 -0.244 0.000 2.474 60 I HA 0.294 4.464 4.170 0.000 0.000 0.287 60 I C -2.419 173.521 176.117 -0.294 0.000 1.048 60 I CA -2.734 58.379 61.300 -0.312 0.000 1.383 60 I CB 0.836 38.588 38.000 -0.415 0.000 1.412 60 I HN -0.042 nan 8.210 nan 0.000 0.531 61 P HA -0.049 nan 4.420 nan 0.000 0.264 61 P C 0.396 177.564 177.300 -0.219 0.000 1.229 61 P CA -0.055 62.923 63.100 -0.204 0.000 0.780 61 P CB 0.249 31.826 31.700 -0.205 0.000 0.808 62 E N 4.248 124.338 120.200 -0.184 0.000 2.448 62 E HA -0.249 4.101 4.350 0.000 0.000 0.208 62 E C 0.783 177.295 176.600 -0.148 0.000 1.200 62 E CA 0.881 57.178 56.400 -0.171 0.000 0.963 62 E CB -0.093 29.558 29.700 -0.080 0.000 0.935 62 E HN 0.177 nan 8.360 nan 0.000 0.640 63 K N -0.007 120.300 120.400 -0.155 0.000 2.562 63 K HA 0.110 4.430 4.320 0.000 0.000 0.201 63 K C -0.122 176.399 176.600 -0.130 0.000 1.131 63 K CA -0.203 56.014 56.287 -0.117 0.000 1.059 63 K CB -0.055 32.390 32.500 -0.092 0.000 0.913 63 K HN -0.050 nan 8.250 nan 0.000 0.563 64 N N 1.020 119.612 118.700 -0.180 0.000 2.241 64 N HA 0.191 4.931 4.740 0.000 0.000 0.238 64 N C -0.967 174.400 175.510 -0.237 0.000 1.244 64 N CA -0.173 52.762 53.050 -0.192 0.000 0.880 64 N CB 0.790 39.135 38.487 -0.235 0.000 1.179 64 N HN 0.141 nan 8.380 nan 0.000 0.513 65 R N 1.158 121.501 120.500 -0.261 0.000 2.480 65 R HA 0.454 4.794 4.340 0.000 0.000 0.306 65 R C -2.436 173.772 176.300 -0.154 0.000 0.958 65 R CA -1.280 54.589 56.100 -0.385 0.000 0.861 65 R CB 2.192 32.044 30.300 -0.745 0.000 1.171 65 R HN 0.042 nan 8.270 nan 0.000 0.445 66 P HA 0.223 nan 4.420 nan 0.000 0.278 66 P C -0.289 177.019 177.300 0.013 0.000 1.266 66 P CA -0.671 62.443 63.100 0.023 0.000 0.807 66 P CB 0.987 32.811 31.700 0.206 0.000 1.094 67 L N 0.906 122.164 121.223 0.058 0.000 2.654 67 L HA 0.055 4.395 4.340 0.000 0.000 0.271 67 L C 1.370 178.289 176.870 0.082 0.000 1.169 67 L CA 0.211 55.086 54.840 0.058 0.000 0.947 67 L CB -0.582 41.539 42.059 0.103 0.000 1.232 67 L HN 0.331 nan 8.230 nan 0.000 0.486 68 K N 2.781 123.207 120.400 0.043 0.000 2.511 68 K HA 0.015 4.335 4.320 0.000 0.000 0.280 68 K C 1.129 177.753 176.600 0.040 0.000 1.008 68 K CA 1.002 57.316 56.287 0.045 0.000 1.050 68 K CB 0.457 32.965 32.500 0.013 0.000 0.889 68 K HN 0.917 nan 8.250 nan 0.000 0.484 69 G N 2.896 111.725 108.800 0.049 0.000 2.159 69 G HA2 -0.277 3.683 3.960 0.000 0.000 0.256 69 G HA3 -0.277 3.683 3.960 0.000 0.000 0.256 69 G C -0.249 174.667 174.900 0.027 0.000 0.977 69 G CA 0.321 45.436 45.100 0.025 0.000 0.652 69 G HN 0.551 nan 8.290 nan 0.000 0.531 70 R N -0.988 119.551 120.500 0.066 0.000 2.837 70 R HA 0.787 5.127 4.340 0.000 0.000 0.271 70 R C -0.214 176.163 176.300 0.128 0.000 0.993 70 R CA -0.854 55.292 56.100 0.077 0.000 0.931 70 R CB 1.263 31.610 30.300 0.078 0.000 1.206 70 R HN 0.149 nan 8.270 nan 0.000 0.474 71 I N 1.767 122.391 120.570 0.089 0.000 2.342 71 I HA 0.230 4.400 4.170 0.000 0.000 0.291 71 I C -0.257 176.075 176.117 0.357 0.000 1.010 71 I CA -0.192 61.150 61.300 0.069 0.000 1.308 71 I CB 0.847 38.866 38.000 0.032 0.000 1.400 71 I HN 0.351 nan 8.210 nan 0.000 0.488 72 N N 7.994 127.110 118.700 0.694 0.000 2.426 72 N HA 0.470 5.211 4.740 0.000 0.000 0.275 72 N C -1.106 174.579 175.510 0.291 0.000 1.019 72 N CA -0.438 52.853 53.050 0.402 0.000 0.941 72 N CB 2.458 41.158 38.487 0.356 0.000 1.123 72 N HN 0.423 nan 8.380 nan 0.000 0.486 73 L N 2.473 123.808 121.223 0.186 0.000 2.385 73 L HA 0.478 4.818 4.340 0.000 0.000 0.273 73 L C -1.183 175.691 176.870 0.007 0.000 0.990 73 L CA -0.807 54.102 54.840 0.116 0.000 0.821 73 L CB 1.772 43.910 42.059 0.132 0.000 1.279 73 L HN 0.142 nan 8.230 nan 0.000 0.412 74 V N 5.674 125.532 119.914 -0.093 0.000 2.398 74 V HA 0.354 4.474 4.120 0.000 0.000 0.286 74 V C 0.115 176.163 176.094 -0.076 0.000 1.026 74 V CA -0.555 61.657 62.300 -0.147 0.000 0.868 74 V CB 1.526 33.118 31.823 -0.385 0.000 0.982 74 V HN 0.585 nan 8.190 nan 0.000 0.443 75 L N 4.132 125.329 121.223 -0.043 0.000 2.268 75 L HA 0.524 4.864 4.340 0.000 0.000 0.289 75 L C 0.244 177.103 176.870 -0.019 0.000 1.064 75 L CA 0.373 55.199 54.840 -0.023 0.000 0.824 75 L CB 1.192 43.243 42.059 -0.013 0.000 1.202 75 L HN 0.744 nan 8.230 nan 0.000 0.433 76 S N 2.156 117.845 115.700 -0.018 0.000 2.668 76 S HA 0.335 4.805 4.470 0.000 0.000 0.277 76 S C 0.457 175.056 174.600 -0.001 0.000 1.170 76 S CA -0.701 57.496 58.200 -0.005 0.000 0.994 76 S CB 1.724 64.924 63.200 -0.001 0.000 1.051 76 S HN 0.701 nan 8.310 nan 0.000 0.484 77 R N 2.760 123.264 120.500 0.007 0.000 2.115 77 R HA 0.065 4.405 4.340 0.000 0.000 0.230 77 R C 1.975 178.279 176.300 0.007 0.000 1.111 77 R CA 2.437 58.541 56.100 0.007 0.000 0.976 77 R CB -0.063 30.244 30.300 0.011 0.000 0.870 77 R HN 0.737 nan 8.270 nan 0.000 0.445 78 E N -0.002 120.204 120.200 0.010 0.000 2.228 78 E HA 0.211 4.561 4.350 0.000 0.000 0.197 78 E C 0.619 177.224 176.600 0.009 0.000 0.909 78 E CA -0.021 56.385 56.400 0.010 0.000 0.911 78 E CB -0.496 29.212 29.700 0.013 0.000 0.887 78 E HN 0.211 nan 8.360 nan 0.000 0.481 79 L N 1.737 122.968 121.223 0.014 0.000 2.811 79 L HA -0.151 4.189 4.340 0.000 0.000 0.304 79 L C 1.893 178.762 176.870 -0.002 0.000 1.227 79 L CA 0.330 55.177 54.840 0.012 0.000 0.880 79 L CB 0.425 42.488 42.059 0.007 0.000 1.169 79 L HN 0.340 nan 8.230 nan 0.000 0.498 80 K N 3.663 124.063 120.400 -0.001 0.000 1.963 80 K HA -0.022 4.298 4.320 0.000 0.000 0.216 80 K C 0.556 177.147 176.600 -0.015 0.000 1.045 80 K CA 1.574 57.858 56.287 -0.005 0.000 0.954 80 K CB 0.198 32.697 32.500 -0.003 0.000 0.732 80 K HN 0.648 nan 8.250 nan 0.000 0.442 81 E N -0.242 119.946 120.200 -0.021 0.000 2.355 81 E HA 0.340 4.690 4.350 0.000 0.000 0.261 81 E C -2.551 174.010 176.600 -0.065 0.000 0.943 81 E CA -2.277 54.100 56.400 -0.039 0.000 0.806 81 E CB 2.119 31.797 29.700 -0.036 0.000 1.286 81 E HN 0.154 nan 8.360 nan 0.000 0.424 82 P HA 0.149 nan 4.420 nan 0.000 0.276 82 P C -2.530 174.656 177.300 -0.190 0.000 1.243 82 P CA -1.130 61.863 63.100 -0.178 0.000 0.768 82 P CB -0.092 31.491 31.700 -0.194 0.000 0.856 83 P HA -0.008 nan 4.420 nan 0.000 0.266 83 P C 0.075 177.288 177.300 -0.145 0.000 1.186 83 P CA 0.240 63.228 63.100 -0.187 0.000 0.767 83 P CB 0.363 31.836 31.700 -0.378 0.000 0.820 84 Q N 1.016 120.847 119.800 0.052 0.000 2.247 84 Q HA 0.276 4.616 4.340 0.000 0.000 0.288 84 Q C 1.417 177.514 176.000 0.161 0.000 1.079 84 Q CA 1.949 57.795 55.803 0.072 0.000 0.932 84 Q CB -0.645 28.148 28.738 0.091 0.000 1.133 84 Q HN 0.815 nan 8.270 nan 0.000 0.377 85 G N 2.015 110.838 108.800 0.039 0.000 2.217 85 G HA2 -0.280 3.680 3.960 0.000 0.000 0.246 85 G HA3 -0.280 3.680 3.960 0.000 0.000 0.246 85 G C 0.212 175.029 174.900 -0.139 0.000 0.990 85 G CA -0.121 44.998 45.100 0.032 0.000 0.627 85 G HN 0.992 nan 8.290 nan 0.000 0.522 86 A N -0.447 122.137 122.820 -0.393 0.000 2.386 86 A HA 0.664 4.984 4.320 0.000 0.000 0.248 86 A C 0.881 178.164 177.584 -0.503 0.000 1.082 86 A CA 1.082 52.705 52.037 -0.690 0.000 0.789 86 A CB 0.224 18.639 19.000 -0.975 0.000 1.025 86 A HN 0.560 nan 8.150 nan 0.000 0.490 87 H N 0.329 119.287 119.070 -0.188 0.000 2.355 87 H HA 0.231 4.788 4.556 0.000 0.000 0.303 87 H C -0.484 174.476 175.328 -0.613 0.000 1.061 87 H CA 1.670 57.530 56.048 -0.314 0.000 1.368 87 H CB 0.138 29.842 29.762 -0.096 0.000 1.412 87 H HN 0.596 nan 8.280 nan 0.000 0.523 88 F N -0.558 119.394 119.950 0.002 0.000 2.629 88 F HA 0.391 4.918 4.527 0.000 0.000 0.316 88 F C -1.097 174.638 175.800 -0.108 0.000 1.081 88 F CA -1.222 56.755 58.000 -0.038 0.000 0.954 88 F CB 2.253 41.249 39.000 -0.005 0.000 1.337 88 F HN -0.168 nan 8.300 nan 0.000 0.474 89 L N 1.249 122.531 121.223 0.097 0.000 2.409 89 L HA 0.788 5.128 4.340 0.000 0.000 0.272 89 L C -1.086 175.803 176.870 0.032 0.000 0.980 89 L CA 0.235 55.075 54.840 -0.000 0.000 0.826 89 L CB 1.734 43.755 42.059 -0.063 0.000 1.268 89 L HN 0.580 nan 8.230 nan 0.000 0.407 90 S N 3.552 119.258 115.700 0.009 0.000 2.709 90 S HA 0.654 5.124 4.470 0.000 0.000 0.302 90 S C 0.240 174.837 174.600 -0.006 0.000 1.127 90 S CA -0.904 57.300 58.200 0.006 0.000 0.905 90 S CB 2.034 65.233 63.200 -0.002 0.000 1.151 90 S HN 0.609 nan 8.310 nan 0.000 0.510 91 R N 0.596 121.094 120.500 -0.002 0.000 2.365 91 R HA 0.311 4.651 4.340 0.000 0.000 0.223 91 R C 0.113 176.413 176.300 0.000 0.000 0.899 91 R CA 0.203 56.302 56.100 -0.001 0.000 1.059 91 R CB 0.202 30.503 30.300 0.002 0.000 1.086 91 R HN 0.772 nan 8.270 nan 0.000 0.522 92 S N -1.245 114.454 115.700 -0.002 0.000 2.588 92 S HA 0.170 4.640 4.470 0.000 0.000 0.269 92 S C 0.408 175.001 174.600 -0.012 0.000 1.157 92 S CA -0.847 57.353 58.200 -0.001 0.000 0.824 92 S CB 1.159 64.364 63.200 0.009 0.000 1.126 92 S HN -0.036 nan 8.310 nan 0.000 0.464 93 L N 1.479 122.691 121.223 -0.018 0.000 2.079 93 L HA -0.002 4.338 4.340 0.000 0.000 0.210 93 L C 1.503 178.338 176.870 -0.058 0.000 1.081 93 L CA 2.473 57.282 54.840 -0.052 0.000 0.752 93 L CB -1.391 40.628 42.059 -0.067 0.000 0.896 93 L HN 0.858 nan 8.230 nan 0.000 0.433 94 D N -0.193 120.197 120.400 -0.017 0.000 2.103 94 D HA -0.221 4.419 4.640 0.000 0.000 0.190 94 D C 1.711 178.009 176.300 -0.004 0.000 0.997 94 D CA 1.766 55.773 54.000 0.012 0.000 0.833 94 D CB -0.403 40.431 40.800 0.057 0.000 0.961 94 D HN 0.431 nan 8.370 nan 0.000 0.447 95 D N 0.681 121.076 120.400 -0.007 0.000 2.097 95 D HA -0.141 4.499 4.640 0.000 0.000 0.195 95 D C 2.135 178.413 176.300 -0.037 0.000 0.989 95 D CA 1.422 55.414 54.000 -0.014 0.000 0.827 95 D CB -0.734 40.062 40.800 -0.006 0.000 0.966 95 D HN 0.235 nan 8.370 nan 0.000 0.456 96 A N 1.125 123.918 122.820 -0.045 0.000 1.873 96 A HA -0.200 4.120 4.320 0.000 0.000 0.218 96 A C 2.446 179.975 177.584 -0.091 0.000 1.193 96 A CA 1.415 53.408 52.037 -0.073 0.000 0.629 96 A CB -1.003 17.961 19.000 -0.061 0.000 0.826 96 A HN 0.221 nan 8.150 nan 0.000 0.447 97 L N -1.131 120.045 121.223 -0.078 0.000 1.994 97 L HA -0.212 4.128 4.340 0.000 0.000 0.208 97 L C 2.679 179.516 176.870 -0.055 0.000 1.071 97 L CA 1.560 56.356 54.840 -0.074 0.000 0.745 97 L CB -0.553 41.453 42.059 -0.088 0.000 0.892 97 L HN 0.195 nan 8.230 nan 0.000 0.431 98 K N 0.310 120.689 120.400 -0.035 0.000 2.020 98 K HA -0.223 4.097 4.320 0.000 0.000 0.212 98 K C 2.063 178.632 176.600 -0.051 0.000 1.050 98 K CA 1.538 57.809 56.287 -0.027 0.000 0.929 98 K CB -0.985 31.507 32.500 -0.013 0.000 0.714 98 K HN 0.132 nan 8.250 nan 0.000 0.443 99 L N 1.475 122.655 121.223 -0.072 0.000 2.137 99 L HA -0.208 4.132 4.340 0.000 0.000 0.213 99 L C 1.761 178.544 176.870 -0.144 0.000 1.085 99 L CA 2.033 56.805 54.840 -0.114 0.000 0.760 99 L CB -0.923 41.051 42.059 -0.142 0.000 0.893 99 L HN 0.164 nan 8.230 nan 0.000 0.434 100 T N 0.154 114.630 114.554 -0.130 0.000 2.867 100 T HA -0.128 4.222 4.350 0.000 0.000 0.268 100 T C 1.383 176.033 174.700 -0.084 0.000 1.057 100 T CA 1.450 63.476 62.100 -0.124 0.000 1.136 100 T CB -0.324 68.474 68.868 -0.117 0.000 0.874 100 T HN 0.688 nan 8.240 nan 0.000 0.466 101 E N 1.214 121.378 120.200 -0.059 0.000 2.489 101 E HA 0.035 4.385 4.350 0.000 0.000 0.193 101 E C 0.183 176.764 176.600 -0.033 0.000 1.057 101 E CA 0.001 56.378 56.400 -0.037 0.000 0.866 101 E CB -0.032 29.655 29.700 -0.022 0.000 0.916 101 E HN 0.415 nan 8.360 nan 0.000 0.500 102 Q N 1.635 121.410 119.800 -0.042 0.000 2.281 102 Q HA 0.072 4.412 4.340 0.000 0.000 0.267 102 Q C -1.761 174.223 176.000 -0.026 0.000 1.053 102 Q CA -1.436 54.349 55.803 -0.030 0.000 0.905 102 Q CB 1.151 29.868 28.738 -0.035 0.000 1.195 102 Q HN -0.001 nan 8.270 nan 0.000 0.398 103 P HA -0.229 nan 4.420 nan 0.000 0.218 103 P C 0.984 178.278 177.300 -0.009 0.000 1.154 103 P CA 1.319 64.412 63.100 -0.011 0.000 0.872 103 P CB 0.404 32.100 31.700 -0.005 0.000 0.790 104 E N -1.523 118.674 120.200 -0.005 0.000 2.285 104 E HA -0.069 4.281 4.350 0.000 0.000 0.194 104 E C 1.762 178.361 176.600 -0.002 0.000 0.997 104 E CA 0.579 56.980 56.400 0.003 0.000 0.845 104 E CB -0.389 29.320 29.700 0.014 0.000 0.782 104 E HN 0.162 nan 8.360 nan 0.000 0.491 105 L N 0.537 121.748 121.223 -0.020 0.000 2.084 105 L HA 0.045 4.386 4.340 0.000 0.000 0.202 105 L C 2.300 179.139 176.870 -0.052 0.000 1.074 105 L CA 1.593 56.403 54.840 -0.050 0.000 0.757 105 L CB -1.082 40.917 42.059 -0.099 0.000 0.918 105 L HN -0.024 nan 8.230 nan 0.000 0.444 106 A N 0.081 122.873 122.820 -0.047 0.000 2.032 106 A HA -0.278 4.042 4.320 0.000 0.000 0.221 106 A C 1.830 179.398 177.584 -0.026 0.000 1.165 106 A CA 2.054 54.067 52.037 -0.039 0.000 0.645 106 A CB -1.241 17.739 19.000 -0.033 0.000 0.807 106 A HN 0.791 nan 8.150 nan 0.000 0.453 107 N N -2.761 115.928 118.700 -0.018 0.000 2.336 107 N HA 0.075 4.815 4.740 0.000 0.000 0.189 107 N C 1.299 176.804 175.510 -0.009 0.000 1.113 107 N CA 0.203 53.246 53.050 -0.011 0.000 0.858 107 N CB 0.118 38.602 38.487 -0.006 0.000 0.970 107 N HN 0.256 nan 8.380 nan 0.000 0.471 108 K N 0.405 120.797 120.400 -0.013 0.000 2.391 108 K HA 0.194 4.514 4.320 0.000 0.000 0.197 108 K C -0.600 175.992 176.600 -0.013 0.000 1.087 108 K CA 0.133 56.415 56.287 -0.008 0.000 1.012 108 K CB 1.093 33.592 32.500 -0.001 0.000 0.925 108 K HN 0.022 nan 8.250 nan 0.000 0.547 109 V N 1.852 121.752 119.914 -0.023 0.000 2.448 109 V HA 0.089 4.210 4.120 0.000 0.000 0.295 109 V C 0.313 176.393 176.094 -0.024 0.000 1.025 109 V CA -0.502 61.782 62.300 -0.027 0.000 0.859 109 V CB 1.750 33.542 31.823 -0.053 0.000 0.988 109 V HN 0.096 nan 8.190 nan 0.000 0.431 110 D N 3.868 124.260 120.400 -0.014 0.000 2.589 110 D HA 0.240 4.880 4.640 0.000 0.000 0.262 110 D C 0.538 176.813 176.300 -0.041 0.000 1.410 110 D CA 0.770 54.761 54.000 -0.015 0.000 1.044 110 D CB 0.280 41.084 40.800 0.006 0.000 1.016 110 D HN 0.478 nan 8.370 nan 0.000 0.349 111 M N 0.615 120.192 119.600 -0.037 0.000 2.478 111 M HA 0.452 4.932 4.480 0.000 0.000 0.327 111 M C -0.662 175.548 176.300 -0.149 0.000 1.187 111 M CA -1.024 54.184 55.300 -0.153 0.000 1.022 111 M CB 2.758 35.191 32.600 -0.278 0.000 1.629 111 M HN -0.223 nan 8.290 nan 0.000 0.461 112 V N 0.918 120.663 119.914 -0.280 0.000 2.398 112 V HA 0.465 4.586 4.120 0.000 0.000 0.286 112 V C -1.416 174.485 176.094 -0.321 0.000 1.026 112 V CA -0.566 61.625 62.300 -0.182 0.000 0.868 112 V CB 0.649 32.399 31.823 -0.123 0.000 0.982 112 V HN 0.815 nan 8.190 nan 0.000 0.443 113 W N 3.945 125.221 121.300 -0.040 0.000 2.839 113 W HA 0.702 5.362 4.660 0.000 0.000 0.334 113 W C -0.524 176.019 176.519 0.039 0.000 1.064 113 W CA -0.489 56.838 57.345 -0.030 0.000 1.236 113 W CB 1.781 31.173 29.460 -0.113 0.000 1.405 113 W HN 0.371 nan 8.180 nan 0.000 0.478 114 I N 4.140 124.926 120.570 0.360 0.000 2.312 114 I HA 0.080 4.250 4.170 0.000 0.000 0.290 114 I C 1.033 177.412 176.117 0.437 0.000 1.008 114 I CA -0.504 60.979 61.300 0.305 0.000 1.226 114 I CB 1.121 39.291 38.000 0.284 0.000 1.371 114 I HN 0.462 nan 8.210 nan 0.000 0.468 115 V N 3.378 123.473 119.914 0.302 0.000 3.514 115 V HA 0.633 4.753 4.120 0.000 0.000 0.301 115 V C 0.643 176.770 176.094 0.056 0.000 1.346 115 V CA 0.390 62.901 62.300 0.351 0.000 1.156 115 V CB -0.822 31.255 31.823 0.424 0.000 1.029 115 V HN 1.000 nan 8.190 nan 0.000 0.428 116 G N -0.992 107.538 108.800 -0.449 0.000 2.541 116 G HA2 0.357 4.317 3.960 0.000 0.000 0.686 116 G HA3 0.357 4.317 3.960 0.000 0.000 0.686 116 G C -0.035 174.652 174.900 -0.355 0.000 1.286 116 G CA -0.287 44.273 45.100 -0.900 0.000 0.894 116 G HN 1.204 nan 8.290 nan 0.000 0.575 117 G N -1.021 107.609 108.800 -0.284 0.000 2.606 117 G HA2 0.724 4.684 3.960 0.000 0.000 0.262 117 G HA3 0.724 4.684 3.960 0.000 0.000 0.262 117 G C 1.719 176.489 174.900 -0.217 0.000 1.394 117 G CA 1.090 46.029 45.100 -0.269 0.000 1.044 117 G HN 2.142 nan 8.290 nan 0.000 0.553 118 S N -0.260 115.445 115.700 0.008 0.000 2.393 118 S HA -0.261 4.209 4.470 0.000 0.000 0.235 118 S C 2.339 176.958 174.600 0.031 0.000 1.061 118 S CA 2.377 60.635 58.200 0.097 0.000 1.129 118 S CB -1.057 62.213 63.200 0.118 0.000 1.011 118 S HN 0.397 nan 8.310 nan 0.000 0.436 119 S N 1.030 116.733 115.700 0.005 0.000 2.387 119 S HA -0.073 4.397 4.470 0.000 0.000 0.230 119 S C 1.914 176.512 174.600 -0.004 0.000 1.035 119 S CA 1.372 59.575 58.200 0.004 0.000 1.014 119 S CB -0.617 62.587 63.200 0.007 0.000 0.836 119 S HN 0.495 nan 8.310 nan 0.000 0.466 120 V N 0.044 119.931 119.914 -0.045 0.000 2.346 120 V HA -0.094 4.026 4.120 0.000 0.000 0.244 120 V C 1.897 178.012 176.094 0.036 0.000 1.037 120 V CA 1.310 63.584 62.300 -0.043 0.000 1.029 120 V CB -0.974 30.792 31.823 -0.096 0.000 0.663 120 V HN 0.388 nan 8.190 nan 0.000 0.454 121 Y N 1.091 121.411 120.300 0.033 0.000 2.040 121 Y HA -0.288 4.262 4.550 0.000 0.000 0.275 121 Y C 2.595 178.462 175.900 -0.055 0.000 1.171 121 Y CA 1.709 59.820 58.100 0.019 0.000 1.123 121 Y CB -0.874 37.579 38.460 -0.010 0.000 0.963 121 Y HN 0.153 nan 8.280 nan 0.000 0.493 122 K N 0.023 120.461 120.400 0.063 0.000 2.059 122 K HA -0.262 4.059 4.320 0.000 0.000 0.212 122 K C 2.118 178.751 176.600 0.054 0.000 1.050 122 K CA 2.019 58.306 56.287 -0.001 0.000 0.927 122 K CB -0.224 32.269 32.500 -0.012 0.000 0.714 122 K HN 0.404 nan 8.250 nan 0.000 0.447 123 E N -0.582 119.656 120.200 0.064 0.000 2.077 123 E HA -0.180 4.170 4.350 0.000 0.000 0.193 123 E C 1.896 178.569 176.600 0.122 0.000 0.989 123 E CA 0.985 57.435 56.400 0.083 0.000 0.800 123 E CB -0.043 29.692 29.700 0.059 0.000 0.746 123 E HN 0.377 nan 8.360 nan 0.000 0.452 124 A N 0.662 123.547 122.820 0.108 0.000 1.969 124 A HA -0.150 4.170 4.320 0.000 0.000 0.218 124 A C 2.076 179.778 177.584 0.198 0.000 1.169 124 A CA 1.086 53.197 52.037 0.122 0.000 0.635 124 A CB -0.335 18.746 19.000 0.136 0.000 0.810 124 A HN 0.174 nan 8.150 nan 0.000 0.445 125 M N -0.505 119.207 119.600 0.187 0.000 2.175 125 M HA -0.127 4.353 4.480 0.000 0.000 0.264 125 M C 1.675 178.149 176.300 0.290 0.000 1.063 125 M CA 1.209 56.652 55.300 0.240 0.000 1.119 125 M CB -0.304 32.355 32.600 0.098 0.000 1.377 125 M HN 0.406 nan 8.290 nan 0.000 0.415 126 N N -0.819 117.999 118.700 0.197 0.000 2.173 126 N HA -0.081 4.660 4.740 0.000 0.000 0.184 126 N C 0.490 176.081 175.510 0.135 0.000 1.025 126 N CA 0.579 53.716 53.050 0.145 0.000 0.852 126 N CB -0.698 37.850 38.487 0.101 0.000 0.998 126 N HN 0.345 nan 8.380 nan 0.000 0.427 127 H N 2.108 121.220 119.070 0.069 0.000 3.201 127 H HA -0.063 4.494 4.556 0.000 0.000 0.301 127 H C -1.989 173.364 175.328 0.042 0.000 0.948 127 H CA -0.444 55.635 56.048 0.052 0.000 1.369 127 H CB 0.377 30.172 29.762 0.057 0.000 1.293 127 H HN 0.079 nan 8.280 nan 0.000 0.575 128 P HA 0.178 nan 4.420 nan 0.000 0.272 128 P C 0.043 177.348 177.300 0.009 0.000 1.230 128 P CA 0.554 63.585 63.100 -0.114 0.000 0.788 128 P CB 0.868 32.455 31.700 -0.189 0.000 0.949 129 G N 0.246 109.065 108.800 0.030 0.000 2.362 129 G HA2 -0.062 3.898 3.960 0.000 0.000 0.517 129 G HA3 -0.062 3.898 3.960 0.000 0.000 0.517 129 G C -1.559 173.411 174.900 0.118 0.000 1.256 129 G CA -0.742 44.408 45.100 0.083 0.000 1.027 129 G HN 0.684 nan 8.290 nan 0.000 0.491 130 H N 0.008 119.094 119.070 0.026 0.000 2.741 130 H HA 0.778 5.334 4.556 0.000 0.000 0.282 130 H C -0.384 174.978 175.328 0.056 0.000 1.122 130 H CA -0.450 55.614 56.048 0.026 0.000 1.293 130 H CB 0.321 30.097 29.762 0.022 0.000 1.415 130 H HN 0.555 nan 8.280 nan 0.000 0.472 131 L N 5.012 126.188 121.223 -0.078 0.000 2.365 131 L HA 0.483 4.823 4.340 0.000 0.000 0.273 131 L C -0.728 176.152 176.870 0.017 0.000 1.000 131 L CA -0.607 54.215 54.840 -0.030 0.000 0.819 131 L CB 1.467 43.641 42.059 0.190 0.000 1.284 131 L HN 0.561 nan 8.230 nan 0.000 0.418 132 K N 4.987 125.384 120.400 -0.004 0.000 2.397 132 K HA 0.616 4.936 4.320 0.000 0.000 0.253 132 K C -1.500 175.186 176.600 0.145 0.000 0.932 132 K CA -0.559 55.758 56.287 0.050 0.000 0.795 132 K CB 2.005 34.468 32.500 -0.062 0.000 1.159 132 K HN 0.385 nan 8.250 nan 0.000 0.424 133 L N 2.299 123.580 121.223 0.097 0.000 2.295 133 L HA 0.528 4.868 4.340 0.000 0.000 0.285 133 L C -0.684 176.214 176.870 0.046 0.000 1.035 133 L CA -0.784 54.135 54.840 0.131 0.000 0.806 133 L CB 0.318 42.376 42.059 -0.001 0.000 1.214 133 L HN 0.404 nan 8.230 nan 0.000 0.426 134 F N 2.602 122.633 119.950 0.135 0.000 2.308 134 F HA 0.398 4.926 4.527 0.000 0.000 0.370 134 F C 0.022 175.909 175.800 0.146 0.000 1.100 134 F CA -0.684 57.418 58.000 0.170 0.000 1.108 134 F CB 1.394 40.534 39.000 0.233 0.000 1.293 134 F HN 0.085 nan 8.300 nan 0.000 0.478 135 V N 2.648 122.688 119.914 0.210 0.000 2.350 135 V HA 0.353 4.473 4.120 0.000 0.000 0.276 135 V C 0.098 176.269 176.094 0.128 0.000 1.028 135 V CA -0.651 61.703 62.300 0.089 0.000 0.860 135 V CB 1.310 33.166 31.823 0.056 0.000 0.990 135 V HN 0.646 nan 8.190 nan 0.000 0.453 136 T N 5.910 120.520 114.554 0.093 0.000 2.733 136 T HA 0.403 4.753 4.350 0.000 0.000 0.294 136 T C 0.090 174.730 174.700 -0.099 0.000 0.956 136 T CA -0.626 61.499 62.100 0.041 0.000 0.987 136 T CB 0.491 69.387 68.868 0.046 0.000 0.920 136 T HN 0.367 nan 8.240 nan 0.000 0.470 137 R N 2.994 123.432 120.500 -0.103 0.000 2.198 137 R HA 0.344 4.684 4.340 0.000 0.000 0.339 137 R C -0.569 175.636 176.300 -0.158 0.000 1.020 137 R CA -1.031 54.999 56.100 -0.116 0.000 0.864 137 R CB 0.263 30.523 30.300 -0.067 0.000 1.105 137 R HN 0.438 nan 8.270 nan 0.000 0.463 138 I N 4.152 124.573 120.570 -0.248 0.000 2.322 138 I HA 0.148 4.318 4.170 0.000 0.000 0.292 138 I C 1.341 177.386 176.117 -0.119 0.000 1.060 138 I CA -0.383 60.736 61.300 -0.302 0.000 1.309 138 I CB 0.588 38.133 38.000 -0.758 0.000 1.415 138 I HN 0.436 nan 8.210 nan 0.000 0.492 139 M N 6.102 125.659 119.600 -0.072 0.000 3.484 139 M HA 0.102 4.582 4.480 0.000 0.000 0.196 139 M C 0.145 176.421 176.300 -0.040 0.000 1.359 139 M CA 0.569 55.838 55.300 -0.050 0.000 1.510 139 M CB -0.447 32.115 32.600 -0.064 0.000 1.284 139 M HN 0.607 nan 8.290 nan 0.000 0.463 140 Q N -0.668 119.118 119.800 -0.025 0.000 2.578 140 Q HA 0.229 4.569 4.340 0.000 0.000 0.284 140 Q C -1.804 174.135 176.000 -0.102 0.000 0.960 140 Q CA -0.894 54.843 55.803 -0.110 0.000 0.809 140 Q CB 2.007 30.633 28.738 -0.187 0.000 1.462 140 Q HN 0.088 nan 8.270 nan 0.000 0.392 141 D N 1.256 121.521 120.400 -0.226 0.000 2.255 141 D HA 0.511 5.151 4.640 0.000 0.000 0.249 141 D C -1.163 174.992 176.300 -0.243 0.000 1.078 141 D CA 0.535 54.473 54.000 -0.103 0.000 0.896 141 D CB 0.574 41.348 40.800 -0.044 0.000 1.194 141 D HN 0.253 nan 8.370 nan 0.000 0.429 142 F N 0.236 120.271 119.950 0.142 0.000 2.591 142 F HA 0.172 4.699 4.527 0.000 0.000 0.309 142 F C 0.457 176.341 175.800 0.140 0.000 1.098 142 F CA -0.945 57.148 58.000 0.155 0.000 0.937 142 F CB 1.675 40.827 39.000 0.253 0.000 1.250 142 F HN 0.129 nan 8.300 nan 0.000 0.447 143 E N 1.677 122.052 120.200 0.292 0.000 2.384 143 E HA 0.475 4.825 4.350 0.000 0.000 0.266 143 E C -0.936 175.757 176.600 0.156 0.000 1.012 143 E CA 0.337 56.856 56.400 0.199 0.000 0.901 143 E CB 0.768 30.552 29.700 0.140 0.000 0.967 143 E HN 0.597 nan 8.360 nan 0.000 0.435 144 S N 1.880 117.660 115.700 0.133 0.000 2.579 144 S HA 0.135 4.605 4.470 0.000 0.000 0.272 144 S C -0.709 173.784 174.600 -0.179 0.000 1.141 144 S CA -0.745 57.392 58.200 -0.105 0.000 0.843 144 S CB 1.331 64.382 63.200 -0.247 0.000 1.122 144 S HN 0.724 nan 8.310 nan 0.000 0.468 145 D N -0.540 119.673 120.400 -0.311 0.000 2.454 145 D HA 0.132 4.773 4.640 0.000 0.000 0.214 145 D C 0.028 176.132 176.300 -0.326 0.000 1.088 145 D CA 0.280 54.174 54.000 -0.176 0.000 0.855 145 D CB 0.101 40.869 40.800 -0.053 0.000 1.025 145 D HN 0.381 nan 8.370 nan 0.000 0.502 146 T N 0.115 114.309 114.554 -0.600 0.000 2.812 146 T HA 0.577 4.927 4.350 0.000 0.000 0.282 146 T C -0.856 173.434 174.700 -0.684 0.000 0.990 146 T CA -0.565 61.281 62.100 -0.423 0.000 0.960 146 T CB 1.129 69.907 68.868 -0.150 0.000 0.948 146 T HN -0.065 nan 8.240 nan 0.000 0.438 147 F N 1.431 121.456 119.950 0.126 0.000 2.546 147 F HA 0.595 5.122 4.527 0.000 0.000 0.320 147 F C -0.162 175.755 175.800 0.196 0.000 1.076 147 F CA -1.513 56.584 58.000 0.163 0.000 0.928 147 F CB 1.412 40.480 39.000 0.114 0.000 1.189 147 F HN 0.530 nan 8.300 nan 0.000 0.465 148 F N 4.847 124.954 119.950 0.262 0.000 2.427 148 F HA 0.455 4.983 4.527 0.000 0.000 0.352 148 F C -2.190 173.690 175.800 0.133 0.000 1.100 148 F CA -2.573 55.531 58.000 0.172 0.000 1.191 148 F CB 0.557 39.608 39.000 0.085 0.000 1.128 148 F HN 0.205 nan 8.300 nan 0.000 0.533 149 P HA -0.058 nan 4.420 nan 0.000 0.267 149 P C -1.134 176.032 177.300 -0.224 0.000 1.195 149 P CA 0.307 63.195 63.100 -0.353 0.000 0.773 149 P CB 0.394 31.800 31.700 -0.489 0.000 0.837 150 E N 2.011 122.176 120.200 -0.059 0.000 2.283 150 E HA 0.253 4.603 4.350 0.000 0.000 0.278 150 E C 0.212 176.798 176.600 -0.022 0.000 1.027 150 E CA -0.427 55.985 56.400 0.020 0.000 0.843 150 E CB 0.200 29.914 29.700 0.024 0.000 1.062 150 E HN 0.320 nan 8.360 nan 0.000 0.401 151 I N 2.044 122.597 120.570 -0.029 0.000 2.517 151 I HA -0.036 4.134 4.170 0.000 0.000 0.285 151 I C 0.726 176.842 176.117 -0.002 0.000 1.106 151 I CA -0.239 60.999 61.300 -0.103 0.000 1.402 151 I CB 0.269 38.074 38.000 -0.326 0.000 1.399 151 I HN 0.226 nan 8.210 nan 0.000 0.535 152 D N 7.212 127.673 120.400 0.102 0.000 2.344 152 D HA 0.029 4.669 4.640 0.000 0.000 0.253 152 D C 0.799 177.207 176.300 0.179 0.000 1.255 152 D CA -0.240 53.842 54.000 0.137 0.000 0.894 152 D CB 1.083 41.971 40.800 0.146 0.000 1.067 152 D HN 0.313 nan 8.370 nan 0.000 0.492 153 L N 3.655 124.948 121.223 0.117 0.000 2.362 153 L HA -0.044 4.296 4.340 0.000 0.000 0.219 153 L C 1.994 178.931 176.870 0.111 0.000 1.134 153 L CA 1.056 55.974 54.840 0.129 0.000 0.807 153 L CB -0.877 41.241 42.059 0.099 0.000 0.927 153 L HN 0.612 nan 8.230 nan 0.000 0.447 154 E N -0.258 119.994 120.200 0.085 0.000 2.274 154 E HA -0.166 4.184 4.350 0.000 0.000 0.194 154 E C 1.537 178.161 176.600 0.039 0.000 0.996 154 E CA 0.799 57.231 56.400 0.054 0.000 0.840 154 E CB 0.402 30.128 29.700 0.043 0.000 0.772 154 E HN 0.511 nan 8.360 nan 0.000 0.491 155 K N -1.226 119.205 120.400 0.053 0.000 2.403 155 K HA 0.087 4.408 4.320 0.000 0.000 0.199 155 K C 0.188 176.728 176.600 -0.099 0.000 1.199 155 K CA 0.030 56.287 56.287 -0.050 0.000 0.924 155 K CB 0.344 32.768 32.500 -0.125 0.000 1.137 155 K HN -0.038 nan 8.250 nan 0.000 0.510 156 Y N 2.131 122.478 120.300 0.079 0.000 2.316 156 Y HA 0.274 4.824 4.550 0.000 0.000 0.324 156 Y C 0.049 176.049 175.900 0.166 0.000 1.267 156 Y CA -0.291 57.886 58.100 0.128 0.000 1.311 156 Y CB 1.143 39.674 38.460 0.118 0.000 1.267 156 Y HN -0.150 nan 8.280 nan 0.000 0.516 157 K N 2.545 123.162 120.400 0.361 0.000 2.565 157 K HA 0.340 4.660 4.320 0.000 0.000 0.249 157 K C -1.702 174.990 176.600 0.152 0.000 0.958 157 K CA -0.549 55.873 56.287 0.224 0.000 0.806 157 K CB 1.007 33.581 32.500 0.123 0.000 1.194 157 K HN 0.704 nan 8.250 nan 0.000 0.434 158 L N 6.214 127.471 121.223 0.056 0.000 2.513 158 L HA 0.154 4.494 4.340 0.000 0.000 0.272 158 L C -0.702 176.078 176.870 -0.150 0.000 1.187 158 L CA -0.041 54.642 54.840 -0.261 0.000 0.895 158 L CB 0.210 42.145 42.059 -0.207 0.000 1.147 158 L HN 0.653 nan 8.230 nan 0.000 0.483 159 L N 7.388 128.497 121.223 -0.190 0.000 2.257 159 L HA 0.294 4.634 4.340 0.000 0.000 0.290 159 L C -1.124 175.709 176.870 -0.063 0.000 1.044 159 L CA -1.656 53.144 54.840 -0.067 0.000 0.810 159 L CB 0.701 42.763 42.059 0.005 0.000 1.193 159 L HN 0.489 nan 8.230 nan 0.000 0.425 160 P HA -0.173 nan 4.420 nan 0.000 0.220 160 P C 0.010 177.315 177.300 0.008 0.000 1.144 160 P CA 1.313 64.402 63.100 -0.018 0.000 0.800 160 P CB 0.243 31.939 31.700 -0.008 0.000 0.772 161 E N -2.306 117.916 120.200 0.037 0.000 2.423 161 E HA 0.536 4.887 4.350 0.000 0.000 0.280 161 E C -1.740 174.950 176.600 0.150 0.000 1.030 161 E CA -1.186 55.258 56.400 0.073 0.000 0.812 161 E CB 1.044 30.771 29.700 0.045 0.000 1.313 161 E HN -0.055 nan 8.360 nan 0.000 0.456 162 Y N 0.968 121.284 120.300 0.026 0.000 2.264 162 Y HA 0.304 4.854 4.550 0.000 0.000 0.315 162 Y C -2.755 173.196 175.900 0.086 0.000 1.262 162 Y CA -1.676 56.452 58.100 0.047 0.000 1.176 162 Y CB 1.707 40.180 38.460 0.021 0.000 1.283 162 Y HN 0.548 nan 8.280 nan 0.000 0.405 163 P HA 0.029 nan 4.420 nan 0.000 0.264 163 P C 0.890 178.264 177.300 0.122 0.000 1.156 163 P CA 2.633 65.669 63.100 -0.108 0.000 0.756 163 P CB 0.456 32.019 31.700 -0.228 0.000 0.764 164 G N 1.156 110.033 108.800 0.128 0.000 2.184 164 G HA2 -0.234 3.726 3.960 0.000 0.000 0.264 164 G HA3 -0.234 3.726 3.960 0.000 0.000 0.264 164 G C -0.015 175.010 174.900 0.209 0.000 0.975 164 G CA 0.115 45.313 45.100 0.163 0.000 0.642 164 G HN 0.580 nan 8.290 nan 0.000 0.536 165 V N 2.452 122.518 119.914 0.252 0.000 2.318 165 V HA 0.528 4.648 4.120 0.000 0.000 0.271 165 V C 1.086 177.278 176.094 0.164 0.000 1.030 165 V CA -0.814 61.623 62.300 0.229 0.000 0.844 165 V CB 1.195 33.206 31.823 0.313 0.000 1.015 165 V HN 0.364 nan 8.190 nan 0.000 0.460 166 L N 3.652 124.956 121.223 0.134 0.000 2.543 166 L HA 0.011 4.351 4.340 0.000 0.000 0.285 166 L C 1.504 178.487 176.870 0.188 0.000 1.236 166 L CA 0.622 55.563 54.840 0.168 0.000 0.871 166 L CB 0.429 42.612 42.059 0.206 0.000 1.121 166 L HN 0.706 nan 8.230 nan 0.000 0.501 167 S N -0.567 115.196 115.700 0.106 0.000 2.486 167 S HA 0.043 4.513 4.470 0.000 0.000 0.220 167 S C 0.310 174.921 174.600 0.017 0.000 1.011 167 S CA -0.153 58.086 58.200 0.065 0.000 0.921 167 S CB 0.021 63.246 63.200 0.043 0.000 0.785 167 S HN 0.634 nan 8.310 nan 0.000 0.517 168 D N 1.925 122.326 120.400 0.002 0.000 2.341 168 D HA 0.203 4.844 4.640 0.000 0.000 0.245 168 D C -0.021 176.196 176.300 -0.138 0.000 1.106 168 D CA -0.004 53.963 54.000 -0.056 0.000 0.905 168 D CB 1.188 41.959 40.800 -0.048 0.000 1.202 168 D HN -0.074 nan 8.370 nan 0.000 0.426 169 V N 2.888 122.705 119.914 -0.162 0.000 2.655 169 V HA -0.049 4.071 4.120 0.000 0.000 0.300 169 V C 0.661 176.552 176.094 -0.338 0.000 1.044 169 V CA 0.165 62.315 62.300 -0.250 0.000 1.095 169 V CB 0.836 32.551 31.823 -0.181 0.000 0.952 169 V HN 0.378 nan 8.190 nan 0.000 0.485 170 Q N 3.432 122.880 119.800 -0.587 0.000 2.306 170 Q HA 0.669 5.009 4.340 0.000 0.000 0.269 170 Q C -0.586 175.002 176.000 -0.687 0.000 1.053 170 Q CA -0.629 54.739 55.803 -0.726 0.000 0.879 170 Q CB 2.665 30.662 28.738 -1.235 0.000 1.344 170 Q HN 0.799 nan 8.270 nan 0.000 0.464 171 E N 0.421 120.339 120.200 -0.470 0.000 2.343 171 E HA 0.395 4.745 4.350 0.000 0.000 0.278 171 E C -1.724 174.845 176.600 -0.051 0.000 0.910 171 E CA -0.214 56.057 56.400 -0.216 0.000 0.757 171 E CB 2.193 31.819 29.700 -0.123 0.000 1.218 171 E HN 0.599 nan 8.360 nan 0.000 0.435 172 E N 3.037 123.293 120.200 0.092 0.000 2.352 172 E HA 0.263 4.613 4.350 0.000 0.000 0.280 172 E C -1.109 175.552 176.600 0.101 0.000 0.930 172 E CA -0.493 55.985 56.400 0.130 0.000 0.765 172 E CB 1.100 30.940 29.700 0.233 0.000 1.219 172 E HN 0.506 nan 8.360 nan 0.000 0.434 173 K N 2.546 122.993 120.400 0.077 0.000 2.960 173 K HA -0.289 4.031 4.320 0.000 0.000 0.259 173 K C 0.727 177.367 176.600 0.067 0.000 1.025 173 K CA 0.888 57.217 56.287 0.070 0.000 0.756 173 K CB -1.716 30.832 32.500 0.081 0.000 1.221 173 K HN 1.077 nan 8.250 nan 0.000 0.483 174 G N -0.332 108.498 108.800 0.049 0.000 2.179 174 G HA2 -0.310 3.650 3.960 0.000 0.000 0.260 174 G HA3 -0.310 3.650 3.960 0.000 0.000 0.260 174 G C 0.207 175.129 174.900 0.036 0.000 0.977 174 G CA 0.429 45.548 45.100 0.033 0.000 0.641 174 G HN 0.382 nan 8.290 nan 0.000 0.533 175 I N 0.726 121.335 120.570 0.065 0.000 2.385 175 I HA 0.402 4.572 4.170 0.000 0.000 0.294 175 I C 0.392 176.543 176.117 0.057 0.000 0.988 175 I CA -0.600 60.747 61.300 0.078 0.000 1.265 175 I CB 1.491 39.566 38.000 0.124 0.000 1.388 175 I HN -0.080 nan 8.210 nan 0.000 0.480 176 K N 6.276 126.679 120.400 0.005 0.000 2.182 176 K HA 0.524 4.844 4.320 0.000 0.000 0.262 176 K C -1.319 175.252 176.600 -0.047 0.000 0.957 176 K CA -0.602 55.631 56.287 -0.090 0.000 0.842 176 K CB 1.763 34.190 32.500 -0.121 0.000 1.099 176 K HN 0.484 nan 8.250 nan 0.000 0.438 177 Y N -0.834 119.304 120.300 -0.269 0.000 2.581 177 Y HA 0.642 5.193 4.550 0.000 0.000 0.345 177 Y C -1.091 174.539 175.900 -0.450 0.000 1.036 177 Y CA -1.284 56.594 58.100 -0.370 0.000 1.042 177 Y CB 1.753 39.946 38.460 -0.444 0.000 1.289 177 Y HN 0.287 nan 8.280 nan 0.000 0.471 178 K N 2.123 122.313 120.400 -0.350 0.000 2.513 178 K HA 0.467 4.788 4.320 0.000 0.000 0.251 178 K C -2.167 174.237 176.600 -0.326 0.000 0.939 178 K CA -0.727 55.321 56.287 -0.398 0.000 0.793 178 K CB 1.417 33.797 32.500 -0.200 0.000 1.241 178 K HN 0.628 nan 8.250 nan 0.000 0.431 179 F N 2.680 122.578 119.950 -0.087 0.000 2.420 179 F HA 0.331 4.858 4.527 0.000 0.000 0.352 179 F C 0.514 176.280 175.800 -0.056 0.000 1.108 179 F CA -0.221 57.718 58.000 -0.102 0.000 1.162 179 F CB 0.920 39.789 39.000 -0.218 0.000 1.118 179 F HN 0.339 nan 8.300 nan 0.000 0.510 180 E N 1.484 121.775 120.200 0.150 0.000 2.369 180 E HA 0.753 5.103 4.350 0.000 0.000 0.270 180 E C -1.535 175.012 176.600 -0.089 0.000 0.909 180 E CA -1.104 55.285 56.400 -0.018 0.000 0.775 180 E CB 3.180 32.852 29.700 -0.046 0.000 1.270 180 E HN 0.264 nan 8.360 nan 0.000 0.445 181 V N 2.162 121.874 119.914 -0.337 0.000 2.569 181 V HA 0.338 4.458 4.120 0.000 0.000 0.301 181 V C -1.560 174.208 176.094 -0.544 0.000 1.044 181 V CA -0.906 61.076 62.300 -0.530 0.000 0.874 181 V CB 0.738 32.144 31.823 -0.695 0.000 1.002 181 V HN 0.550 nan 8.190 nan 0.000 0.424 182 Y N 2.052 122.222 120.300 -0.217 0.000 2.409 182 Y HA 0.756 5.307 4.550 0.000 0.000 0.339 182 Y C 0.193 176.125 175.900 0.053 0.000 1.033 182 Y CA -1.035 57.042 58.100 -0.038 0.000 1.094 182 Y CB 1.786 40.255 38.460 0.015 0.000 1.210 182 Y HN 0.727 nan 8.280 nan 0.000 0.456 183 E N 2.568 122.966 120.200 0.330 0.000 2.317 183 E HA 0.532 4.882 4.350 0.000 0.000 0.270 183 E C -1.635 175.110 176.600 0.241 0.000 0.885 183 E CA -1.040 55.527 56.400 0.278 0.000 0.760 183 E CB 1.881 31.702 29.700 0.201 0.000 1.227 183 E HN 0.616 nan 8.360 nan 0.000 0.434 184 K N 3.292 123.754 120.400 0.104 0.000 2.502 184 K HA 0.396 4.716 4.320 0.000 0.000 0.257 184 K C -1.138 175.486 176.600 0.040 0.000 0.938 184 K CA -0.708 55.470 56.287 -0.181 0.000 0.819 184 K CB 1.408 33.401 32.500 -0.845 0.000 1.333 184 K HN 0.559 nan 8.250 nan 0.000 0.434 185 N N 0.000 118.691 118.700 -0.014 0.000 1.763 185 N HA 0.000 4.740 4.740 0.000 0.000 0.220 185 N CA 0.000 53.060 53.050 0.016 0.000 0.885 185 N CB 0.000 38.468 38.487 -0.032 0.000 1.341 185 N HN 0.000 nan 8.380 nan 0.000 0.667