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 2cde_1_E DATA FIRST_RESID 2 DATA SEQUENCE NQVEQSPQSL IILEGKNCTL QcNYTVSPFS NLRWYKQDTG RGPVSLTIMT DATA SEQUENCE FSENTKSNGR YTATLDADTK QSSLHITASQ LSDSASYIcV VSDRGSTLGR DATA SEQUENCE LYFGRGTQLT VWPDIQKPDP AVYQLRDSKS SDKSVcLFTD FDSQTNVSQS DATA SEQUENCE KDSDVYITDK TVLDMRSMDF KSNSAVAWSN KSDFAcANAF NN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.575 175.510 0.108 0.000 1.280 2 N CA 0.000 53.002 53.050 -0.081 0.000 0.885 2 N CB 0.000 38.447 38.487 -0.066 0.000 1.341 3 Q N 1.144 120.970 119.800 0.043 0.000 2.274 3 Q HA 0.636 4.976 4.340 0.000 0.000 0.268 3 Q C -1.413 174.650 176.000 0.106 0.000 1.015 3 Q CA -0.773 55.085 55.803 0.092 0.000 0.775 3 Q CB 3.353 32.130 28.738 0.066 0.000 1.256 3 Q HN 0.187 nan 8.270 nan 0.000 0.442 4 V N -0.633 119.351 119.914 0.116 0.000 2.581 4 V HA 0.691 4.811 4.120 0.000 0.000 0.303 4 V C -0.743 175.396 176.094 0.075 0.000 1.041 4 V CA -0.670 61.703 62.300 0.122 0.000 0.907 4 V CB 1.967 33.843 31.823 0.089 0.000 0.994 4 V HN 0.756 nan 8.190 nan 0.000 0.442 5 E N 3.219 123.453 120.200 0.057 0.000 2.235 5 E HA 0.397 4.747 4.350 0.000 0.000 0.252 5 E C -1.050 175.573 176.600 0.038 0.000 0.886 5 E CA -0.364 56.059 56.400 0.039 0.000 0.767 5 E CB 2.048 31.764 29.700 0.026 0.000 1.205 5 E HN 0.785 nan 8.360 nan 0.000 0.421 6 Q N 1.667 121.495 119.800 0.047 0.000 2.243 6 Q HA 0.451 4.791 4.340 0.000 0.000 0.252 6 Q C -0.546 175.508 176.000 0.090 0.000 0.909 6 Q CA -0.462 55.388 55.803 0.079 0.000 0.922 6 Q CB 1.581 30.373 28.738 0.089 0.000 1.215 6 Q HN 0.573 nan 8.270 nan 0.000 0.427 7 S N 1.904 117.671 115.700 0.111 0.000 2.549 7 S HA 0.672 5.142 4.470 0.000 0.000 0.280 7 S C -2.592 172.066 174.600 0.096 0.000 1.109 7 S CA -1.339 56.911 58.200 0.084 0.000 0.905 7 S CB 2.189 65.424 63.200 0.057 0.000 1.081 7 S HN 0.349 nan 8.310 nan 0.000 0.477 8 P HA 0.247 nan 4.420 nan 0.000 0.333 8 P C 0.009 177.345 177.300 0.060 0.000 1.343 8 P CA 0.209 63.341 63.100 0.053 0.000 0.761 8 P CB 0.555 32.276 31.700 0.036 0.000 1.701 9 Q N -1.354 118.473 119.800 0.046 0.000 2.462 9 Q HA 0.145 4.485 4.340 0.000 0.000 0.224 9 Q C 0.668 176.693 176.000 0.042 0.000 0.911 9 Q CA 0.870 56.700 55.803 0.046 0.000 0.925 9 Q CB 0.205 28.964 28.738 0.034 0.000 1.063 9 Q HN 0.593 nan 8.270 nan 0.000 0.572 10 S N -0.307 115.410 115.700 0.029 0.000 2.533 10 S HA 0.685 5.155 4.470 0.000 0.000 0.271 10 S C -1.237 173.361 174.600 -0.003 0.000 1.143 10 S CA -0.849 57.360 58.200 0.014 0.000 0.891 10 S CB 2.027 65.230 63.200 0.005 0.000 1.105 10 S HN 0.069 nan 8.310 nan 0.000 0.468 11 L N 1.691 122.899 121.223 -0.025 0.000 2.424 11 L HA 0.812 5.152 4.340 0.000 0.000 0.258 11 L C -1.948 174.846 176.870 -0.127 0.000 0.995 11 L CA -0.765 54.044 54.840 -0.051 0.000 0.821 11 L CB 1.867 43.910 42.059 -0.026 0.000 1.383 11 L HN 0.960 nan 8.230 nan 0.000 0.410 12 I N 4.550 125.026 120.570 -0.157 0.000 2.656 12 I HA 0.623 4.793 4.170 0.000 0.000 0.292 12 I C -1.050 174.948 176.117 -0.199 0.000 1.144 12 I CA -0.494 60.624 61.300 -0.305 0.000 1.038 12 I CB 2.216 39.961 38.000 -0.424 0.000 1.244 12 I HN 0.569 nan 8.210 nan 0.000 0.420 13 I N 4.796 125.243 120.570 -0.206 0.000 2.947 13 I HA 0.371 4.541 4.170 0.000 0.000 0.301 13 I C -1.300 174.813 176.117 -0.006 0.000 1.453 13 I CA -0.564 60.696 61.300 -0.066 0.000 0.984 13 I CB 2.402 40.378 38.000 -0.041 0.000 1.333 13 I HN 0.430 nan 8.210 nan 0.000 0.475 14 L N 3.078 124.339 121.223 0.062 0.000 2.456 14 L HA 0.321 4.661 4.340 0.000 0.000 0.257 14 L C 0.202 177.108 176.870 0.059 0.000 1.162 14 L CA -0.575 54.326 54.840 0.101 0.000 0.808 14 L CB 0.508 42.633 42.059 0.110 0.000 1.136 14 L HN 0.584 nan 8.230 nan 0.000 0.466 15 E N 0.343 120.582 120.200 0.065 0.000 2.442 15 E HA 0.142 4.492 4.350 0.000 0.000 0.262 15 E C 0.838 177.451 176.600 0.022 0.000 1.004 15 E CA 0.268 56.691 56.400 0.039 0.000 0.928 15 E CB 0.362 30.087 29.700 0.041 0.000 0.937 15 E HN 0.794 nan 8.360 nan 0.000 0.446 16 G N 2.950 111.751 108.800 0.003 0.000 2.417 16 G HA2 -0.349 3.611 3.960 0.000 0.000 0.233 16 G HA3 -0.349 3.611 3.960 0.000 0.000 0.233 16 G C 0.120 175.015 174.900 -0.008 0.000 1.103 16 G CA 0.398 45.495 45.100 -0.005 0.000 0.647 16 G HN 0.575 nan 8.290 nan 0.000 0.512 17 K N 1.378 121.779 120.400 0.001 0.000 2.397 17 K HA 0.256 4.576 4.320 0.000 0.000 0.265 17 K C 0.270 176.864 176.600 -0.010 0.000 0.982 17 K CA 0.096 56.386 56.287 0.005 0.000 0.931 17 K CB 0.217 32.724 32.500 0.011 0.000 0.943 17 K HN 0.345 nan 8.250 nan 0.000 0.501 18 N N 0.431 119.144 118.700 0.021 0.000 2.476 18 N HA 0.369 5.109 4.740 0.000 0.000 0.275 18 N C -0.794 174.735 175.510 0.031 0.000 1.190 18 N CA -0.261 52.816 53.050 0.046 0.000 0.977 18 N CB 1.134 39.775 38.487 0.257 0.000 1.200 18 N HN 0.469 nan 8.380 nan 0.000 0.515 19 C N -0.585 118.711 119.300 -0.007 0.000 3.284 19 C HA 0.545 5.005 4.460 0.000 0.000 0.338 19 C C -0.598 174.394 174.990 0.004 0.000 1.237 19 C CA -0.813 58.199 59.018 -0.010 0.000 1.276 19 C CB 1.584 29.277 27.740 -0.078 0.000 1.601 19 C HN 0.623 nan 8.230 nan 0.000 0.494 20 T N 2.320 116.875 114.554 0.002 0.000 2.971 20 T HA 0.649 4.999 4.350 0.000 0.000 0.304 20 T C -0.801 173.856 174.700 -0.073 0.000 1.038 20 T CA -0.378 61.701 62.100 -0.034 0.000 1.007 20 T CB 1.004 69.888 68.868 0.028 0.000 1.055 20 T HN 0.491 nan 8.240 nan 0.000 0.451 21 L N 2.210 123.340 121.223 -0.154 0.000 2.334 21 L HA 0.621 4.961 4.340 0.000 0.000 0.270 21 L C 0.234 177.164 176.870 0.099 0.000 1.018 21 L CA -0.961 53.859 54.840 -0.033 0.000 0.811 21 L CB 1.491 43.525 42.059 -0.042 0.000 1.271 21 L HN 0.435 nan 8.230 nan 0.000 0.443 22 Q N 0.291 120.230 119.800 0.233 0.000 2.387 22 Q HA 0.543 4.883 4.340 0.000 0.000 0.273 22 Q C -1.627 174.563 176.000 0.317 0.000 1.089 22 Q CA -0.551 55.408 55.803 0.260 0.000 0.824 22 Q CB 2.925 31.734 28.738 0.120 0.000 1.367 22 Q HN 0.628 nan 8.270 nan 0.000 0.443 23 c N 1.921 120.666 118.600 0.241 0.000 2.686 23 c HA 0.682 5.252 4.570 0.000 0.000 0.318 23 c C -1.445 172.659 174.090 0.023 0.000 1.160 23 c CA -0.341 56.045 56.329 0.096 0.000 1.396 23 c CB 0.958 43.436 42.510 -0.054 0.000 1.924 23 c HN 0.966 nan 8.230 nan 0.000 0.471 24 N N 2.091 120.777 118.700 -0.024 0.000 2.455 24 N HA 0.893 5.633 4.740 0.000 0.000 0.278 24 N C -1.375 174.056 175.510 -0.131 0.000 1.291 24 N CA -0.339 52.579 53.050 -0.220 0.000 0.780 24 N CB 1.702 40.097 38.487 -0.153 0.000 1.520 24 N HN 0.770 nan 8.380 nan 0.000 0.486 25 Y N -3.284 117.002 120.300 -0.023 0.000 2.895 25 Y HA 0.636 5.186 4.550 0.000 0.000 0.339 25 Y C -1.407 174.484 175.900 -0.016 0.000 1.363 25 Y CA -1.030 57.054 58.100 -0.027 0.000 1.085 25 Y CB 0.733 39.165 38.460 -0.046 0.000 1.500 25 Y HN 0.272 nan 8.280 nan 0.000 0.442 26 T N 2.102 116.817 114.554 0.267 0.000 3.305 26 T HA 0.532 4.882 4.350 0.000 0.000 0.348 26 T C -1.324 173.383 174.700 0.013 0.000 1.394 26 T CA -0.411 61.766 62.100 0.129 0.000 1.549 26 T CB -0.168 68.724 68.868 0.040 0.000 0.962 26 T HN 1.032 nan 8.240 nan 0.000 0.609 27 V N -0.115 119.816 119.914 0.028 0.000 2.680 27 V HA 0.679 4.799 4.120 0.000 0.000 0.309 27 V C 1.212 177.125 176.094 -0.303 0.000 1.052 27 V CA -0.706 61.448 62.300 -0.243 0.000 0.908 27 V CB 1.674 33.252 31.823 -0.409 0.000 1.001 27 V HN 0.517 nan 8.190 nan 0.000 0.431 28 S N 3.292 118.815 115.700 -0.294 0.000 2.354 28 S HA 0.020 4.490 4.470 0.000 0.000 0.219 28 S C -1.012 173.271 174.600 -0.529 0.000 1.035 28 S CA 1.569 59.593 58.200 -0.294 0.000 1.037 28 S CB -1.644 61.448 63.200 -0.181 0.000 0.956 28 S HN 0.919 nan 8.310 nan 0.000 0.428 29 P HA 0.673 nan 4.420 nan 0.000 0.298 29 P C -1.583 175.307 177.300 -0.684 0.000 1.341 29 P CA -0.785 61.932 63.100 -0.639 0.000 1.032 29 P CB 1.778 33.339 31.700 -0.231 0.000 1.386 30 F N -1.054 118.867 119.950 -0.048 0.000 2.620 30 F HA 0.713 5.240 4.527 0.000 0.000 0.320 30 F C 1.172 176.965 175.800 -0.012 0.000 1.069 30 F CA -0.674 57.248 58.000 -0.129 0.000 0.953 30 F CB 1.351 40.194 39.000 -0.262 0.000 1.322 30 F HN 0.442 nan 8.300 nan 0.000 0.479 31 S N -1.074 114.752 115.700 0.211 0.000 2.842 31 S HA 0.265 4.735 4.470 0.000 0.000 0.240 31 S C -0.733 173.948 174.600 0.135 0.000 0.987 31 S CA -0.298 58.060 58.200 0.263 0.000 1.166 31 S CB -0.252 63.084 63.200 0.226 0.000 0.942 31 S HN 0.539 nan 8.310 nan 0.000 0.403 32 N N 1.441 120.179 118.700 0.063 0.000 2.448 32 N HA 0.703 5.443 4.740 0.000 0.000 0.279 32 N C -1.711 173.775 175.510 -0.040 0.000 1.025 32 N CA -0.315 52.748 53.050 0.021 0.000 0.898 32 N CB 2.182 40.684 38.487 0.027 0.000 1.303 32 N HN 0.448 nan 8.380 nan 0.000 0.495 33 L N 2.129 123.321 121.223 -0.051 0.000 2.317 33 L HA 0.637 4.977 4.340 0.000 0.000 0.281 33 L C -0.651 176.182 176.870 -0.061 0.000 1.024 33 L CA -0.235 54.544 54.840 -0.101 0.000 0.810 33 L CB 0.707 42.722 42.059 -0.073 0.000 1.240 33 L HN 0.495 nan 8.230 nan 0.000 0.427 34 R N 3.098 123.517 120.500 -0.136 0.000 2.808 34 R HA 0.563 4.903 4.340 0.000 0.000 0.272 34 R C -1.965 174.254 176.300 -0.136 0.000 0.995 34 R CA -0.629 55.422 56.100 -0.082 0.000 0.917 34 R CB 1.650 31.893 30.300 -0.094 0.000 1.217 34 R HN 0.542 nan 8.270 nan 0.000 0.471 35 W N 0.915 122.153 121.300 -0.104 0.000 2.785 35 W HA 0.447 5.107 4.660 0.000 0.000 0.333 35 W C -1.080 175.388 176.519 -0.085 0.000 1.062 35 W CA -0.348 56.998 57.345 0.001 0.000 1.233 35 W CB 1.327 30.780 29.460 -0.011 0.000 1.413 35 W HN 0.364 nan 8.180 nan 0.000 0.489 36 Y N 1.783 122.217 120.300 0.223 0.000 2.393 36 Y HA 0.373 4.923 4.550 0.000 0.000 0.341 36 Y C 0.082 176.011 175.900 0.048 0.000 0.988 36 Y CA -1.595 56.574 58.100 0.114 0.000 1.078 36 Y CB 2.012 40.517 38.460 0.076 0.000 1.203 36 Y HN 0.180 nan 8.280 nan 0.000 0.453 37 K N 3.620 124.069 120.400 0.081 0.000 2.281 37 K HA 0.267 4.587 4.320 0.000 0.000 0.272 37 K C -1.013 175.518 176.600 -0.114 0.000 1.048 37 K CA -0.479 55.666 56.287 -0.238 0.000 0.898 37 K CB 0.732 33.088 32.500 -0.241 0.000 1.128 37 K HN 0.801 nan 8.250 nan 0.000 0.460 38 Q N 3.770 123.481 119.800 -0.149 0.000 2.322 38 Q HA 0.190 4.530 4.340 0.000 0.000 0.265 38 Q C -1.359 174.583 176.000 -0.098 0.000 0.985 38 Q CA -0.703 55.060 55.803 -0.066 0.000 0.849 38 Q CB 1.426 30.147 28.738 -0.028 0.000 1.274 38 Q HN 0.587 nan 8.270 nan 0.000 0.449 39 D N 1.696 122.062 120.400 -0.056 0.000 2.193 39 D HA 0.186 4.826 4.640 0.000 0.000 0.249 39 D C -0.657 175.628 176.300 -0.025 0.000 1.034 39 D CA -0.083 53.891 54.000 -0.044 0.000 0.902 39 D CB 1.374 42.162 40.800 -0.021 0.000 1.182 39 D HN 0.373 nan 8.370 nan 0.000 0.436 40 T N 1.642 116.186 114.554 -0.018 0.000 2.765 40 T HA 0.270 4.620 4.350 0.000 0.000 0.275 40 T C 1.476 176.173 174.700 -0.004 0.000 1.007 40 T CA 1.277 63.372 62.100 -0.008 0.000 1.175 40 T CB -0.003 68.868 68.868 0.004 0.000 0.993 40 T HN 0.703 nan 8.240 nan 0.000 0.510 41 G N 4.252 113.048 108.800 -0.008 0.000 2.550 41 G HA2 -0.285 3.675 3.960 0.000 0.000 0.233 41 G HA3 -0.285 3.675 3.960 0.000 0.000 0.233 41 G C 0.372 175.268 174.900 -0.006 0.000 1.170 41 G CA 0.027 45.124 45.100 -0.006 0.000 0.693 41 G HN 0.727 nan 8.290 nan 0.000 0.512 42 R N 1.465 121.963 120.500 -0.003 0.000 2.539 42 R HA 0.468 4.808 4.340 0.000 0.000 0.275 42 R C 1.084 177.385 176.300 0.002 0.000 1.077 42 R CA 0.116 56.217 56.100 0.002 0.000 1.097 42 R CB 0.543 30.847 30.300 0.007 0.000 1.018 42 R HN 0.417 nan 8.270 nan 0.000 0.483 43 G N 3.679 112.485 108.800 0.009 0.000 2.380 43 G HA2 0.093 4.053 3.960 0.000 0.000 0.242 43 G HA3 0.093 4.053 3.960 0.000 0.000 0.242 43 G C -1.991 172.933 174.900 0.041 0.000 1.298 43 G CA -0.816 44.292 45.100 0.015 0.000 0.878 43 G HN 0.398 nan 8.290 nan 0.000 0.542 44 P HA 0.084 nan 4.420 nan 0.000 0.265 44 P C -0.085 177.363 177.300 0.247 0.000 1.193 44 P CA -0.122 63.047 63.100 0.115 0.000 0.765 44 P CB 1.188 32.931 31.700 0.072 0.000 0.823 45 V N 3.303 123.344 119.914 0.213 0.000 2.644 45 V HA 0.173 4.293 4.120 0.000 0.000 0.295 45 V C 0.704 176.859 176.094 0.102 0.000 1.053 45 V CA -0.252 62.147 62.300 0.165 0.000 0.987 45 V CB 1.392 33.260 31.823 0.075 0.000 1.006 45 V HN 0.605 nan 8.190 nan 0.000 0.472 46 S N 5.147 120.804 115.700 -0.073 0.000 2.430 46 S HA 0.509 4.979 4.470 0.000 0.000 0.289 46 S C 0.629 175.116 174.600 -0.189 0.000 1.143 46 S CA -0.720 57.225 58.200 -0.426 0.000 1.067 46 S CB 0.847 63.821 63.200 -0.377 0.000 0.964 46 S HN 0.535 nan 8.310 nan 0.000 0.485 47 L N 1.794 122.915 121.223 -0.170 0.000 2.286 47 L HA 0.253 4.593 4.340 0.000 0.000 0.203 47 L C 0.544 177.399 176.870 -0.025 0.000 1.068 47 L CA 0.335 55.145 54.840 -0.050 0.000 0.811 47 L CB -0.430 41.593 42.059 -0.060 0.000 0.989 47 L HN 0.533 nan 8.230 nan 0.000 0.467 48 T N 0.554 115.088 114.554 -0.034 0.000 2.894 48 T HA 0.628 4.978 4.350 0.000 0.000 0.309 48 T C -0.815 173.893 174.700 0.013 0.000 1.208 48 T CA -0.325 61.781 62.100 0.010 0.000 1.016 48 T CB 2.861 71.757 68.868 0.046 0.000 1.192 48 T HN -0.070 nan 8.240 nan 0.000 0.491 49 I N 2.325 122.907 120.570 0.020 0.000 2.497 49 I HA 0.397 4.567 4.170 0.000 0.000 0.284 49 I C -0.562 175.580 176.117 0.041 0.000 1.060 49 I CA -0.635 60.676 61.300 0.019 0.000 1.071 49 I CB 1.625 39.623 38.000 -0.004 0.000 1.216 49 I HN 0.364 nan 8.210 nan 0.000 0.442 50 M N 4.377 124.008 119.600 0.051 0.000 2.528 50 M HA 0.615 5.095 4.480 0.000 0.000 0.318 50 M C -0.168 176.154 176.300 0.038 0.000 1.195 50 M CA -0.264 55.065 55.300 0.048 0.000 1.000 50 M CB 2.296 34.928 32.600 0.054 0.000 1.615 50 M HN 0.524 nan 8.290 nan 0.000 0.469 51 T N -0.747 113.843 114.554 0.060 0.000 2.604 51 T HA 0.404 4.754 4.350 0.000 0.000 0.267 51 T C 0.364 175.125 174.700 0.103 0.000 0.923 51 T CA -0.596 61.577 62.100 0.121 0.000 1.077 51 T CB 0.363 69.359 68.868 0.214 0.000 1.392 51 T HN 0.415 nan 8.240 nan 0.000 0.531 52 F N 2.271 122.233 119.950 0.019 0.000 2.605 52 F HA 0.004 4.531 4.527 0.000 0.000 0.296 52 F C 1.843 177.645 175.800 0.004 0.000 1.146 52 F CA 0.182 58.188 58.000 0.010 0.000 1.478 52 F CB -0.912 38.106 39.000 0.030 0.000 1.107 52 F HN 0.310 nan 8.300 nan 0.000 0.600 53 S N 0.459 116.259 115.700 0.166 0.000 3.869 53 S HA 0.192 4.662 4.470 0.000 0.000 0.241 53 S C 0.534 175.164 174.600 0.051 0.000 1.363 53 S CA -0.791 57.466 58.200 0.096 0.000 0.894 53 S CB -0.867 62.381 63.200 0.081 0.000 1.519 53 S HN 0.572 nan 8.310 nan 0.000 0.470 54 E N 3.368 123.587 120.200 0.032 0.000 4.512 54 E HA -0.022 4.328 4.350 0.000 0.000 0.573 54 E C 0.589 177.195 176.600 0.009 0.000 1.311 54 E CA -0.187 56.214 56.400 0.002 0.000 3.861 54 E CB -0.292 29.401 29.700 -0.013 0.000 1.710 54 E HN 0.450 nan 8.360 nan 0.000 0.368 55 N N -1.136 117.565 118.700 0.001 0.000 1.188 55 N HA -0.197 4.543 4.740 0.000 0.000 0.128 55 N C -0.894 174.619 175.510 0.005 0.000 0.759 55 N CA 2.078 55.129 53.050 0.001 0.000 0.905 55 N CB -1.490 36.999 38.487 0.003 0.000 1.156 55 N HN 0.666 nan 8.380 nan 0.000 0.553 56 T N 0.934 115.492 114.554 0.006 0.000 2.925 56 T HA 0.619 4.969 4.350 0.000 0.000 0.285 56 T C 0.174 174.884 174.700 0.016 0.000 1.021 56 T CA -0.448 61.657 62.100 0.009 0.000 1.042 56 T CB 1.770 70.639 68.868 0.003 0.000 1.037 56 T HN 0.301 nan 8.240 nan 0.000 0.481 57 K N 1.550 121.961 120.400 0.019 0.000 3.257 57 K HA 0.164 4.484 4.320 0.000 0.000 0.196 57 K C 0.204 176.817 176.600 0.023 0.000 1.089 57 K CA -0.182 56.119 56.287 0.024 0.000 0.959 57 K CB 0.727 33.247 32.500 0.034 0.000 0.719 57 K HN 0.798 nan 8.250 nan 0.000 0.446 58 S N 0.664 116.375 115.700 0.018 0.000 2.561 58 S HA 0.026 4.496 4.470 0.000 0.000 0.294 58 S C -0.059 174.557 174.600 0.025 0.000 1.294 58 S CA 0.027 58.240 58.200 0.021 0.000 1.055 58 S CB 0.395 63.603 63.200 0.014 0.000 0.819 58 S HN 0.261 nan 8.310 nan 0.000 0.503 59 N N 0.965 119.689 118.700 0.041 0.000 2.500 59 N HA 0.611 5.351 4.740 0.000 0.000 0.291 59 N C 0.545 176.068 175.510 0.021 0.000 1.092 59 N CA 0.506 53.585 53.050 0.048 0.000 0.890 59 N CB 1.647 40.186 38.487 0.087 0.000 1.466 59 N HN 1.077 nan 8.380 nan 0.000 0.507 60 G N 1.689 110.469 108.800 -0.033 0.000 2.583 60 G HA2 -0.375 3.585 3.960 0.000 0.000 0.292 60 G HA3 -0.375 3.585 3.960 0.000 0.000 0.292 60 G C 0.642 175.422 174.900 -0.201 0.000 1.203 60 G CA 0.254 45.282 45.100 -0.121 0.000 0.987 60 G HN 0.624 nan 8.290 nan 0.000 0.554 61 R N -0.364 119.889 120.500 -0.412 0.000 2.297 61 R HA 0.227 4.567 4.340 0.000 0.000 0.197 61 R C 0.391 176.427 176.300 -0.440 0.000 0.943 61 R CA 0.157 56.003 56.100 -0.422 0.000 1.038 61 R CB 0.056 30.066 30.300 -0.483 0.000 0.957 61 R HN 0.486 nan 8.270 nan 0.000 0.484 62 Y N 0.146 120.359 120.300 -0.145 0.000 2.309 62 Y HA 0.181 4.731 4.550 0.000 0.000 0.327 62 Y C 0.418 176.231 175.900 -0.144 0.000 1.172 62 Y CA -0.327 57.653 58.100 -0.199 0.000 1.280 62 Y CB 1.492 39.849 38.460 -0.172 0.000 1.234 62 Y HN -0.223 nan 8.280 nan 0.000 0.512 63 T N 2.829 117.389 114.554 0.010 0.000 2.965 63 T HA 0.569 4.919 4.350 0.000 0.000 0.306 63 T C -0.359 174.310 174.700 -0.052 0.000 0.991 63 T CA -0.765 61.346 62.100 0.018 0.000 1.001 63 T CB 0.739 69.677 68.868 0.116 0.000 0.984 63 T HN 0.770 nan 8.240 nan 0.000 0.446 64 A N 2.781 125.562 122.820 -0.065 0.000 2.271 64 A HA 0.831 5.151 4.320 0.000 0.000 0.288 64 A C 0.149 177.721 177.584 -0.020 0.000 1.094 64 A CA -0.478 51.502 52.037 -0.095 0.000 0.828 64 A CB 0.505 19.490 19.000 -0.026 0.000 1.091 64 A HN 0.679 nan 8.150 nan 0.000 0.493 65 T N 1.451 116.015 114.554 0.017 0.000 3.293 65 T HA 0.403 4.753 4.350 0.000 0.000 0.320 65 T C -1.225 173.513 174.700 0.064 0.000 0.995 65 T CA -0.263 61.853 62.100 0.028 0.000 1.041 65 T CB 0.824 69.694 68.868 0.003 0.000 1.058 65 T HN 0.603 nan 8.240 nan 0.000 0.453 66 L N 3.522 124.766 121.223 0.035 0.000 2.295 66 L HA 0.539 4.879 4.340 0.000 0.000 0.285 66 L C 0.180 177.029 176.870 -0.035 0.000 1.035 66 L CA -0.389 54.458 54.840 0.011 0.000 0.806 66 L CB 1.003 43.051 42.059 -0.018 0.000 1.214 66 L HN 0.584 nan 8.230 nan 0.000 0.426 67 D N 3.282 123.645 120.400 -0.061 0.000 2.423 67 D HA 0.045 4.685 4.640 0.000 0.000 0.238 67 D C 0.863 177.094 176.300 -0.114 0.000 1.142 67 D CA 0.697 54.643 54.000 -0.090 0.000 0.884 67 D CB 1.841 42.565 40.800 -0.126 0.000 1.199 67 D HN 0.802 nan 8.370 nan 0.000 0.438 68 A N 4.189 126.959 122.820 -0.083 0.000 1.837 68 A HA -0.253 4.067 4.320 0.000 0.000 0.216 68 A C 1.674 179.198 177.584 -0.100 0.000 1.210 68 A CA 2.228 54.224 52.037 -0.068 0.000 0.632 68 A CB -0.703 18.274 19.000 -0.039 0.000 0.843 68 A HN 0.843 nan 8.150 nan 0.000 0.448 69 D N -1.327 119.016 120.400 -0.094 0.000 2.392 69 D HA -0.063 4.577 4.640 0.000 0.000 0.228 69 D C -0.096 176.057 176.300 -0.245 0.000 1.003 69 D CA 1.375 55.318 54.000 -0.095 0.000 0.917 69 D CB -0.975 39.799 40.800 -0.043 0.000 0.890 69 D HN 0.339 nan 8.370 nan 0.000 0.532 70 T N 0.350 114.720 114.554 -0.306 0.000 3.730 70 T HA -0.178 4.172 4.350 0.000 0.000 0.391 70 T C 0.772 175.197 174.700 -0.458 0.000 0.763 70 T CA 1.158 62.966 62.100 -0.485 0.000 2.052 70 T CB -1.705 66.592 68.868 -0.952 0.000 1.751 70 T HN 0.687 nan 8.240 nan 0.000 0.772 71 K N -0.073 120.136 120.400 -0.319 0.000 2.380 71 K HA 0.323 4.643 4.320 0.000 0.000 0.198 71 K C 0.654 176.863 176.600 -0.652 0.000 1.070 71 K CA -0.266 55.780 56.287 -0.402 0.000 1.040 71 K CB 0.647 33.014 32.500 -0.222 0.000 0.903 71 K HN 0.691 nan 8.250 nan 0.000 0.549 72 Q N -0.249 119.309 119.800 -0.402 0.000 2.738 72 Q HA 0.428 4.768 4.340 0.000 0.000 0.301 72 Q C -1.355 174.619 176.000 -0.043 0.000 0.901 72 Q CA -1.171 54.471 55.803 -0.268 0.000 0.756 72 Q CB 1.539 30.169 28.738 -0.179 0.000 1.463 72 Q HN 0.045 nan 8.270 nan 0.000 0.432 73 S N -0.017 115.731 115.700 0.081 0.000 2.588 73 S HA 0.824 5.294 4.470 0.000 0.000 0.269 73 S C -1.516 173.263 174.600 0.299 0.000 1.157 73 S CA 0.174 58.489 58.200 0.191 0.000 0.824 73 S CB 1.884 65.260 63.200 0.293 0.000 1.126 73 S HN 1.148 nan 8.310 nan 0.000 0.464 74 S N 1.515 117.356 115.700 0.236 0.000 2.632 74 S HA 0.845 5.315 4.470 0.000 0.000 0.289 74 S C -1.492 173.019 174.600 -0.149 0.000 1.115 74 S CA -0.824 57.446 58.200 0.116 0.000 0.889 74 S CB 1.482 64.699 63.200 0.028 0.000 1.116 74 S HN 1.407 nan 8.310 nan 0.000 0.486 75 L N 2.167 123.116 121.223 -0.457 0.000 2.457 75 L HA 0.554 4.894 4.340 0.000 0.000 0.266 75 L C -0.954 175.686 176.870 -0.384 0.000 0.979 75 L CA -0.239 54.178 54.840 -0.704 0.000 0.857 75 L CB 1.043 42.143 42.059 -1.598 0.000 1.213 75 L HN 1.055 nan 8.230 nan 0.000 0.418 76 H N 4.750 123.651 119.070 -0.282 0.000 2.511 76 H HA 0.705 5.261 4.556 0.000 0.000 0.346 76 H C -1.049 174.198 175.328 -0.135 0.000 1.128 76 H CA -0.110 55.829 56.048 -0.182 0.000 1.342 76 H CB 0.996 30.686 29.762 -0.121 0.000 1.470 76 H HN 0.644 nan 8.280 nan 0.000 0.546 77 I N 3.992 124.028 120.570 -0.891 0.000 2.499 77 I HA 0.196 4.366 4.170 0.000 0.000 0.288 77 I C -0.549 175.089 176.117 -0.797 0.000 1.048 77 I CA -0.587 60.339 61.300 -0.623 0.000 1.062 77 I CB 2.143 39.976 38.000 -0.279 0.000 1.238 77 I HN 0.579 nan 8.210 nan 0.000 0.426 78 T N 4.395 118.610 114.554 -0.564 0.000 2.829 78 T HA 0.566 4.916 4.350 0.000 0.000 0.282 78 T C 0.395 174.975 174.700 -0.200 0.000 0.990 78 T CA -0.244 61.676 62.100 -0.300 0.000 1.028 78 T CB 1.565 70.343 68.868 -0.150 0.000 0.951 78 T HN 0.879 nan 8.240 nan 0.000 0.460 79 A N 2.776 125.528 122.820 -0.113 0.000 2.578 79 A HA -0.061 4.259 4.320 0.000 0.000 0.298 79 A C 0.861 178.395 177.584 -0.083 0.000 1.472 79 A CA 0.233 52.222 52.037 -0.080 0.000 0.734 79 A CB -2.450 16.503 19.000 -0.078 0.000 1.091 79 A HN 1.643 nan 8.150 nan 0.000 0.426 80 S N -0.045 115.613 115.700 -0.070 0.000 2.599 80 S HA 0.317 4.787 4.470 0.000 0.000 0.303 80 S C 0.002 174.594 174.600 -0.014 0.000 1.267 80 S CA 0.910 59.084 58.200 -0.042 0.000 1.055 80 S CB 0.438 63.623 63.200 -0.025 0.000 0.790 80 S HN 0.917 nan 8.310 nan 0.000 0.500 81 Q N 1.334 121.139 119.800 0.008 0.000 2.345 81 Q HA 0.320 4.660 4.340 0.000 0.000 0.275 81 Q C 0.653 176.683 176.000 0.050 0.000 1.063 81 Q CA -0.847 54.969 55.803 0.022 0.000 0.819 81 Q CB 1.769 30.509 28.738 0.003 0.000 1.356 81 Q HN 0.767 nan 8.270 nan 0.000 0.418 82 L N -0.638 120.617 121.223 0.053 0.000 2.661 82 L HA -0.197 4.143 4.340 0.000 0.000 0.236 82 L C 1.804 178.714 176.870 0.066 0.000 1.176 82 L CA 1.427 56.307 54.840 0.067 0.000 0.836 82 L CB -1.042 41.059 42.059 0.071 0.000 0.960 82 L HN 0.598 nan 8.230 nan 0.000 0.455 83 S N -0.938 114.802 115.700 0.067 0.000 2.421 83 S HA -0.086 4.384 4.470 0.000 0.000 0.224 83 S C 1.471 176.136 174.600 0.108 0.000 1.035 83 S CA 0.432 58.676 58.200 0.073 0.000 0.953 83 S CB -0.166 63.073 63.200 0.066 0.000 0.810 83 S HN 0.390 nan 8.310 nan 0.000 0.497 84 D N 3.021 123.510 120.400 0.148 0.000 2.265 84 D HA -0.050 4.590 4.640 0.000 0.000 0.208 84 D C 0.858 177.292 176.300 0.224 0.000 0.977 84 D CA 1.093 55.251 54.000 0.264 0.000 0.871 84 D CB -0.685 40.277 40.800 0.269 0.000 0.925 84 D HN 0.649 nan 8.370 nan 0.000 0.485 85 S N 0.209 115.981 115.700 0.120 0.000 2.611 85 S HA 0.386 4.856 4.470 0.000 0.000 0.317 85 S C 0.136 174.750 174.600 0.023 0.000 1.208 85 S CA -0.174 58.066 58.200 0.066 0.000 1.217 85 S CB 0.411 63.630 63.200 0.032 0.000 1.085 85 S HN 0.324 nan 8.310 nan 0.000 0.529 86 A N 2.476 125.288 122.820 -0.014 0.000 2.573 86 A HA 0.794 5.114 4.320 0.000 0.000 0.310 86 A C -0.512 176.941 177.584 -0.219 0.000 1.142 86 A CA -0.577 51.374 52.037 -0.143 0.000 0.620 86 A CB 0.482 19.338 19.000 -0.239 0.000 1.382 86 A HN 0.944 nan 8.150 nan 0.000 0.545 87 S N -0.899 114.629 115.700 -0.287 0.000 2.475 87 S HA 0.724 5.194 4.470 0.000 0.000 0.298 87 S C -1.713 172.661 174.600 -0.376 0.000 1.119 87 S CA -0.193 57.892 58.200 -0.191 0.000 1.085 87 S CB 0.259 63.419 63.200 -0.066 0.000 1.028 87 S HN 0.487 nan 8.310 nan 0.000 0.489 88 Y N 3.861 124.222 120.300 0.101 0.000 2.335 88 Y HA 0.579 5.129 4.550 0.000 0.000 0.338 88 Y C 0.194 176.253 175.900 0.265 0.000 0.977 88 Y CA -0.727 57.480 58.100 0.179 0.000 1.114 88 Y CB 1.172 39.719 38.460 0.145 0.000 1.182 88 Y HN 0.477 nan 8.280 nan 0.000 0.463 89 I N 3.137 123.935 120.570 0.381 0.000 2.474 89 I HA 0.320 4.490 4.170 0.000 0.000 0.294 89 I C -0.782 175.379 176.117 0.073 0.000 1.005 89 I CA -0.854 60.581 61.300 0.224 0.000 1.113 89 I CB 1.679 39.778 38.000 0.165 0.000 1.289 89 I HN 0.587 nan 8.210 nan 0.000 0.436 90 c N 7.642 126.052 118.600 -0.316 0.000 2.273 90 c HA 0.745 5.315 4.570 0.000 0.000 0.328 90 c C -0.161 173.656 174.090 -0.455 0.000 1.275 90 c CA -0.125 55.711 56.329 -0.822 0.000 1.704 90 c CB -0.169 41.566 42.510 -1.292 0.000 2.326 90 c HN 0.565 nan 8.230 nan 0.000 0.517 91 V N 7.337 126.999 119.914 -0.419 0.000 2.588 91 V HA 0.613 4.733 4.120 0.000 0.000 0.304 91 V C -0.069 175.831 176.094 -0.323 0.000 1.042 91 V CA -0.415 61.625 62.300 -0.434 0.000 0.877 91 V CB 1.537 32.933 31.823 -0.712 0.000 0.996 91 V HN 0.787 nan 8.190 nan 0.000 0.425 92 V N 2.492 122.244 119.914 -0.269 0.000 3.177 92 V HA 0.924 5.044 4.120 0.000 0.000 0.319 92 V C 0.041 176.078 176.094 -0.095 0.000 1.125 92 V CA -0.568 61.585 62.300 -0.244 0.000 1.029 92 V CB 2.179 33.735 31.823 -0.445 0.000 1.119 92 V HN 1.062 nan 8.190 nan 0.000 0.452 93 S N -0.973 114.684 115.700 -0.071 0.000 2.543 93 S HA 0.421 4.891 4.470 0.000 0.000 0.271 93 S C -1.639 172.963 174.600 0.004 0.000 1.148 93 S CA -0.943 57.277 58.200 0.033 0.000 0.914 93 S CB 1.540 64.759 63.200 0.032 0.000 1.096 93 S HN 0.632 nan 8.310 nan 0.000 0.471 94 D N 3.012 123.435 120.400 0.039 0.000 2.367 94 D HA 0.215 4.855 4.640 0.000 0.000 0.255 94 D C 0.863 177.176 176.300 0.021 0.000 1.300 94 D CA 0.073 54.066 54.000 -0.011 0.000 0.959 94 D CB 0.052 40.867 40.800 0.025 0.000 1.064 94 D HN 0.665 nan 8.370 nan 0.000 0.509 95 R N 1.520 122.039 120.500 0.030 0.000 2.640 95 R HA 0.039 4.379 4.340 0.000 0.000 0.255 95 R C 0.174 176.502 176.300 0.048 0.000 0.882 95 R CA 0.763 56.903 56.100 0.065 0.000 1.082 95 R CB -0.196 30.169 30.300 0.108 0.000 0.883 95 R HN 0.516 nan 8.270 nan 0.000 0.421 96 G N 2.668 111.498 108.800 0.049 0.000 2.258 96 G HA2 -0.038 3.922 3.960 0.000 0.000 0.182 96 G HA3 -0.038 3.922 3.960 0.000 0.000 0.182 96 G C 0.270 175.191 174.900 0.037 0.000 1.790 96 G CA -0.168 44.955 45.100 0.037 0.000 1.128 96 G HN 0.913 nan 8.290 nan 0.000 0.606 97 S N 0.104 115.825 115.700 0.035 0.000 2.493 97 S HA -0.064 4.406 4.470 0.000 0.000 0.243 97 S C 1.695 176.312 174.600 0.029 0.000 0.991 97 S CA 2.223 60.443 58.200 0.033 0.000 0.957 97 S CB 0.071 63.289 63.200 0.030 0.000 0.756 97 S HN 0.640 nan 8.310 nan 0.000 0.521 98 T N 0.336 114.905 114.554 0.025 0.000 3.058 98 T HA 0.396 4.746 4.350 0.000 0.000 0.247 98 T C 0.554 175.266 174.700 0.021 0.000 0.987 98 T CA -0.079 62.034 62.100 0.021 0.000 1.062 98 T CB 0.032 68.910 68.868 0.017 0.000 1.048 98 T HN 0.243 nan 8.240 nan 0.000 0.468 99 L N 2.080 123.317 121.223 0.023 0.000 2.999 99 L HA 0.548 4.889 4.340 0.000 0.000 0.263 99 L C -0.139 176.749 176.870 0.030 0.000 1.320 99 L CA -0.510 54.344 54.840 0.022 0.000 0.913 99 L CB 0.700 42.770 42.059 0.017 0.000 1.296 99 L HN 0.201 nan 8.230 nan 0.000 0.546 100 G N 0.481 109.303 108.800 0.037 0.000 2.644 100 G HA2 0.430 4.390 3.960 0.000 0.000 0.300 100 G HA3 0.430 4.390 3.960 0.000 0.000 0.300 100 G C -1.045 173.891 174.900 0.059 0.000 1.395 100 G CA -0.503 44.627 45.100 0.051 0.000 0.964 100 G HN 0.118 nan 8.290 nan 0.000 0.511 101 R N 2.399 122.948 120.500 0.082 0.000 2.410 101 R HA 0.371 4.711 4.340 0.000 0.000 0.288 101 R C -0.115 176.236 176.300 0.085 0.000 1.051 101 R CA -0.719 55.410 56.100 0.048 0.000 1.021 101 R CB 0.696 30.993 30.300 -0.005 0.000 1.032 101 R HN 0.264 nan 8.270 nan 0.000 0.481 102 L N 4.049 125.283 121.223 0.019 0.000 2.375 102 L HA 0.289 4.629 4.340 0.000 0.000 0.271 102 L C -0.697 176.136 176.870 -0.061 0.000 1.107 102 L CA -0.092 54.771 54.840 0.037 0.000 0.806 102 L CB 0.710 42.814 42.059 0.076 0.000 1.146 102 L HN 0.637 nan 8.230 nan 0.000 0.447 103 Y N 1.771 122.020 120.300 -0.085 0.000 2.332 103 Y HA 0.416 4.966 4.550 0.000 0.000 0.326 103 Y C -0.190 175.642 175.900 -0.115 0.000 0.978 103 Y CA -0.522 57.575 58.100 -0.005 0.000 1.205 103 Y CB 1.435 39.858 38.460 -0.061 0.000 1.131 103 Y HN 0.256 nan 8.280 nan 0.000 0.462 104 F N 1.290 121.236 119.950 -0.007 0.000 2.397 104 F HA 0.698 5.225 4.527 0.000 0.000 0.331 104 F C 1.002 176.788 175.800 -0.023 0.000 1.090 104 F CA -0.903 57.069 58.000 -0.047 0.000 1.065 104 F CB 1.194 40.132 39.000 -0.102 0.000 1.184 104 F HN 0.511 nan 8.300 nan 0.000 0.499 105 G N 1.057 109.921 108.800 0.107 0.000 2.511 105 G HA2 0.364 4.324 3.960 0.000 0.000 0.316 105 G HA3 0.364 4.324 3.960 0.000 0.000 0.316 105 G C 0.506 175.456 174.900 0.084 0.000 1.210 105 G CA -0.753 44.384 45.100 0.062 0.000 0.969 105 G HN 0.663 nan 8.290 nan 0.000 0.492 106 R N -0.228 120.310 120.500 0.063 0.000 2.235 106 R HA 0.163 4.503 4.340 0.000 0.000 0.213 106 R C 1.308 177.646 176.300 0.063 0.000 1.059 106 R CA 0.762 56.895 56.100 0.055 0.000 0.997 106 R CB -0.258 30.069 30.300 0.045 0.000 0.884 106 R HN 0.970 nan 8.270 nan 0.000 0.462 107 G N 0.848 109.697 108.800 0.082 0.000 2.850 107 G HA2 -0.219 3.741 3.960 0.000 0.000 0.686 107 G HA3 -0.219 3.741 3.960 0.000 0.000 0.686 107 G C -0.474 174.499 174.900 0.121 0.000 1.164 107 G CA -0.599 44.571 45.100 0.117 0.000 0.826 107 G HN 0.116 nan 8.290 nan 0.000 0.586 108 T N 2.572 117.233 114.554 0.178 0.000 2.806 108 T HA 0.482 4.832 4.350 0.000 0.000 0.290 108 T C 0.487 175.273 174.700 0.143 0.000 0.966 108 T CA -0.102 62.089 62.100 0.153 0.000 1.060 108 T CB 1.598 70.574 68.868 0.180 0.000 0.927 108 T HN 0.776 nan 8.240 nan 0.000 0.485 109 Q N 3.004 122.854 119.800 0.084 0.000 2.337 109 Q HA 0.429 4.769 4.340 0.000 0.000 0.255 109 Q C -1.221 174.807 176.000 0.047 0.000 0.997 109 Q CA -0.571 55.264 55.803 0.053 0.000 0.925 109 Q CB 0.274 29.023 28.738 0.019 0.000 1.212 109 Q HN 0.513 nan 8.270 nan 0.000 0.436 110 L N 3.909 125.180 121.223 0.081 0.000 2.309 110 L HA 0.687 5.027 4.340 0.000 0.000 0.282 110 L C -0.877 175.976 176.870 -0.028 0.000 1.036 110 L CA 0.253 55.132 54.840 0.064 0.000 0.806 110 L CB 2.091 44.285 42.059 0.225 0.000 1.220 110 L HN 0.654 nan 8.230 nan 0.000 0.429 111 T N 3.935 118.403 114.554 -0.143 0.000 2.876 111 T HA 0.613 4.963 4.350 0.000 0.000 0.289 111 T C -0.928 173.589 174.700 -0.305 0.000 1.014 111 T CA -0.429 61.491 62.100 -0.299 0.000 0.986 111 T CB 1.784 70.292 68.868 -0.599 0.000 1.021 111 T HN 0.315 nan 8.240 nan 0.000 0.458 112 V N 2.311 122.094 119.914 -0.217 0.000 2.315 112 V HA 0.289 4.409 4.120 0.000 0.000 0.265 112 V C -0.261 175.913 176.094 0.133 0.000 1.019 112 V CA -1.297 60.964 62.300 -0.064 0.000 0.824 112 V CB -0.255 31.583 31.823 0.024 0.000 1.072 112 V HN 0.860 nan 8.190 nan 0.000 0.448 113 W N 2.802 124.120 121.300 0.031 0.000 2.160 113 W HA 0.382 5.042 4.660 0.000 0.000 0.352 113 W C -1.689 174.841 176.519 0.018 0.000 1.288 113 W CA -1.071 56.291 57.345 0.028 0.000 1.279 113 W CB 0.404 29.883 29.460 0.031 0.000 1.181 113 W HN 0.310 nan 8.180 nan 0.000 0.593 114 P HA 0.328 nan 4.420 nan 0.000 0.303 114 P C -0.911 176.445 177.300 0.093 0.000 1.350 114 P CA -0.188 62.987 63.100 0.126 0.000 0.880 114 P CB 0.565 32.291 31.700 0.043 0.000 1.018 115 D N 1.386 121.833 120.400 0.079 0.000 2.359 115 D HA 0.484 5.124 4.640 0.000 0.000 0.250 115 D C 0.689 177.018 176.300 0.049 0.000 1.264 115 D CA 0.370 54.410 54.000 0.067 0.000 0.911 115 D CB -0.511 40.327 40.800 0.063 0.000 1.056 115 D HN 0.700 nan 8.370 nan 0.000 0.499 116 I N 0.439 121.036 120.570 0.045 0.000 2.754 116 I HA 0.582 4.752 4.170 0.000 0.000 0.285 116 I C 1.607 177.763 176.117 0.065 0.000 1.166 116 I CA 0.569 61.899 61.300 0.050 0.000 1.417 116 I CB -0.154 37.874 38.000 0.046 0.000 1.382 116 I HN 0.875 nan 8.210 nan 0.000 0.588 117 Q N 3.346 123.198 119.800 0.087 0.000 2.263 117 Q HA 0.195 4.535 4.340 0.000 0.000 0.196 117 Q C 1.314 177.354 176.000 0.066 0.000 0.965 117 Q CA 1.344 57.192 55.803 0.076 0.000 0.851 117 Q CB -0.133 28.657 28.738 0.088 0.000 0.948 117 Q HN 0.835 nan 8.270 nan 0.000 0.516 118 K N 2.043 122.490 120.400 0.078 0.000 2.679 118 K HA 0.342 4.662 4.320 0.000 0.000 0.188 118 K C -2.634 174.008 176.600 0.070 0.000 1.055 118 K CA -1.557 54.764 56.287 0.056 0.000 1.006 118 K CB 1.769 34.286 32.500 0.030 0.000 1.317 118 K HN 0.441 nan 8.250 nan 0.000 0.584 119 P HA -0.017 nan 4.420 nan 0.000 0.269 119 P C -0.590 176.752 177.300 0.070 0.000 1.211 119 P CA 0.334 63.478 63.100 0.074 0.000 0.781 119 P CB 0.769 32.514 31.700 0.074 0.000 0.877 120 D N 1.381 121.827 120.400 0.076 0.000 3.117 120 D HA 0.131 4.771 4.640 0.000 0.000 0.241 120 D C -2.701 173.658 176.300 0.097 0.000 1.385 120 D CA -1.111 52.935 54.000 0.076 0.000 0.855 120 D CB 0.899 41.735 40.800 0.061 0.000 1.498 120 D HN 0.163 nan 8.370 nan 0.000 0.584 121 P HA 0.415 nan 4.420 nan 0.000 0.268 121 P C -0.687 176.731 177.300 0.195 0.000 1.208 121 P CA -0.029 63.267 63.100 0.326 0.000 0.777 121 P CB 1.369 33.349 31.700 0.468 0.000 0.875 122 A N 1.246 124.196 122.820 0.216 0.000 2.550 122 A HA 0.490 4.810 4.320 0.000 0.000 0.295 122 A C -1.715 175.628 177.584 -0.402 0.000 1.001 122 A CA -0.547 51.360 52.037 -0.216 0.000 0.660 122 A CB 0.780 19.553 19.000 -0.379 0.000 1.308 122 A HN 0.253 nan 8.150 nan 0.000 0.426 123 V N 1.617 121.166 119.914 -0.609 0.000 2.487 123 V HA 0.637 4.758 4.120 0.000 0.000 0.298 123 V C -1.421 174.369 176.094 -0.507 0.000 1.028 123 V CA -0.369 61.598 62.300 -0.556 0.000 0.860 123 V CB 1.261 32.787 31.823 -0.495 0.000 0.991 123 V HN 0.747 nan 8.190 nan 0.000 0.427 124 Y N 2.249 122.507 120.300 -0.070 0.000 2.509 124 Y HA 0.604 5.154 4.550 0.000 0.000 0.341 124 Y C 0.195 176.080 175.900 -0.025 0.000 1.038 124 Y CA -0.986 57.092 58.100 -0.037 0.000 1.089 124 Y CB 1.645 40.098 38.460 -0.011 0.000 1.241 124 Y HN 0.561 nan 8.280 nan 0.000 0.468 125 Q N 2.583 122.483 119.800 0.167 0.000 2.271 125 Q HA 0.656 4.996 4.340 0.000 0.000 0.258 125 Q C -1.757 174.308 176.000 0.107 0.000 0.936 125 Q CA -0.550 55.319 55.803 0.110 0.000 0.909 125 Q CB 0.963 29.743 28.738 0.071 0.000 1.253 125 Q HN 0.724 nan 8.270 nan 0.000 0.440 126 L N 3.432 124.720 121.223 0.108 0.000 2.334 126 L HA 0.640 4.980 4.340 0.000 0.000 0.276 126 L C -0.179 176.733 176.870 0.070 0.000 1.014 126 L CA -0.960 53.926 54.840 0.077 0.000 0.815 126 L CB 1.843 43.947 42.059 0.075 0.000 1.268 126 L HN 0.606 nan 8.230 nan 0.000 0.428 127 R N 0.379 120.906 120.500 0.045 0.000 2.643 127 R HA 0.281 4.621 4.340 0.000 0.000 0.272 127 R C -0.702 175.613 176.300 0.026 0.000 0.995 127 R CA -0.940 55.184 56.100 0.041 0.000 1.032 127 R CB 1.310 31.628 30.300 0.030 0.000 1.126 127 R HN 0.503 nan 8.270 nan 0.000 0.505 128 D N 0.588 121.002 120.400 0.024 0.000 2.389 128 D HA -0.041 4.599 4.640 0.000 0.000 0.247 128 D C 0.969 177.271 176.300 0.003 0.000 1.128 128 D CA 0.203 54.208 54.000 0.008 0.000 0.884 128 D CB 1.274 42.080 40.800 0.010 0.000 1.194 128 D HN 0.594 nan 8.370 nan 0.000 0.441 129 S N 3.759 119.455 115.700 -0.006 0.000 2.370 129 S HA -0.153 4.317 4.470 0.000 0.000 0.226 129 S C 0.895 175.493 174.600 -0.004 0.000 1.033 129 S CA 0.895 59.091 58.200 -0.007 0.000 1.011 129 S CB 0.075 63.268 63.200 -0.012 0.000 0.852 129 S HN 0.417 nan 8.310 nan 0.000 0.457 130 K N 2.622 123.019 120.400 -0.005 0.000 2.185 130 K HA 0.316 4.636 4.320 0.000 0.000 0.269 130 K C -0.335 176.267 176.600 0.003 0.000 0.987 130 K CA -0.158 56.127 56.287 -0.002 0.000 0.865 130 K CB 1.394 33.891 32.500 -0.005 0.000 1.090 130 K HN 0.476 nan 8.250 nan 0.000 0.450 131 S N 1.762 117.465 115.700 0.005 0.000 2.998 131 S HA -0.012 4.458 4.470 0.000 0.000 0.348 131 S C 0.038 174.646 174.600 0.012 0.000 1.210 131 S CA -0.339 57.867 58.200 0.010 0.000 1.118 131 S CB -0.352 62.854 63.200 0.009 0.000 0.832 131 S HN 0.610 nan 8.310 nan 0.000 0.516 132 S N 1.038 116.749 115.700 0.018 0.000 2.656 132 S HA 0.511 4.981 4.470 0.000 0.000 0.273 132 S C -0.818 173.802 174.600 0.034 0.000 1.168 132 S CA -0.960 57.254 58.200 0.023 0.000 0.817 132 S CB 1.314 64.526 63.200 0.020 0.000 1.146 132 S HN 0.505 nan 8.310 nan 0.000 0.475 133 D N 0.458 120.882 120.400 0.040 0.000 2.402 133 D HA 0.255 4.895 4.640 0.000 0.000 0.216 133 D C -0.381 175.963 176.300 0.073 0.000 1.128 133 D CA 0.110 54.141 54.000 0.053 0.000 0.833 133 D CB 0.377 41.206 40.800 0.048 0.000 0.971 133 D HN 0.402 nan 8.370 nan 0.000 0.503 134 K N 0.610 121.053 120.400 0.071 0.000 2.156 134 K HA 0.541 4.861 4.320 0.000 0.000 0.250 134 K C 0.126 176.793 176.600 0.112 0.000 0.955 134 K CA -0.537 55.807 56.287 0.096 0.000 0.855 134 K CB 2.078 34.623 32.500 0.075 0.000 1.101 134 K HN -0.067 nan 8.250 nan 0.000 0.434 135 S N -0.831 114.975 115.700 0.177 0.000 2.656 135 S HA 0.679 5.149 4.470 0.000 0.000 0.273 135 S C -0.889 173.897 174.600 0.310 0.000 1.168 135 S CA -0.951 57.367 58.200 0.196 0.000 0.817 135 S CB 1.235 64.548 63.200 0.188 0.000 1.146 135 S HN 0.419 nan 8.310 nan 0.000 0.475 136 V N -2.329 117.751 119.914 0.278 0.000 2.876 136 V HA 0.857 4.977 4.120 0.000 0.000 0.312 136 V C -0.530 175.756 176.094 0.320 0.000 1.085 136 V CA -0.841 61.688 62.300 0.381 0.000 0.945 136 V CB 0.764 32.741 31.823 0.256 0.000 1.017 136 V HN 1.181 nan 8.190 nan 0.000 0.428 137 c N 4.341 123.172 118.600 0.385 0.000 2.411 137 c HA 0.849 5.419 4.570 0.000 0.000 0.330 137 c C -0.284 173.912 174.090 0.176 0.000 1.224 137 c CA -0.408 56.046 56.329 0.208 0.000 1.770 137 c CB 0.775 43.358 42.510 0.122 0.000 2.297 137 c HN 0.952 nan 8.230 nan 0.000 0.507 138 L N 3.873 125.120 121.223 0.040 0.000 2.356 138 L HA 0.691 5.031 4.340 0.000 0.000 0.277 138 L C -1.091 175.706 176.870 -0.121 0.000 0.996 138 L CA -0.277 54.582 54.840 0.032 0.000 0.822 138 L CB 0.932 43.083 42.059 0.154 0.000 1.256 138 L HN 0.604 nan 8.230 nan 0.000 0.413 139 F N 4.396 124.092 119.950 -0.423 0.000 2.420 139 F HA 0.820 5.347 4.527 0.000 0.000 0.342 139 F C -0.405 175.367 175.800 -0.045 0.000 1.113 139 F CA -0.507 57.300 58.000 -0.321 0.000 1.059 139 F CB 1.200 39.986 39.000 -0.358 0.000 1.128 139 F HN 0.687 nan 8.300 nan 0.000 0.475 140 T N 3.215 117.841 114.554 0.120 0.000 2.778 140 T HA 0.271 4.621 4.350 0.000 0.000 0.293 140 T C -1.300 173.072 174.700 -0.546 0.000 1.144 140 T CA -0.900 60.946 62.100 -0.423 0.000 1.010 140 T CB 1.365 70.172 68.868 -0.101 0.000 1.325 140 T HN 0.472 nan 8.240 nan 0.000 0.515 141 D N 1.265 121.307 120.400 -0.596 0.000 2.740 141 D HA -0.138 4.502 4.640 0.000 0.000 0.231 141 D C -0.596 175.545 176.300 -0.265 0.000 1.194 141 D CA 0.895 54.700 54.000 -0.326 0.000 0.673 141 D CB -1.287 39.505 40.800 -0.013 0.000 0.995 141 D HN 0.419 nan 8.370 nan 0.000 0.411 142 F N -0.810 119.027 119.950 -0.188 0.000 2.538 142 F HA 0.522 5.049 4.527 0.000 0.000 0.325 142 F C 0.364 176.070 175.800 -0.156 0.000 1.066 142 F CA -2.325 55.567 58.000 -0.181 0.000 0.946 142 F CB 0.518 39.273 39.000 -0.408 0.000 1.199 142 F HN -0.247 nan 8.300 nan 0.000 0.473 143 D N -0.444 120.068 120.400 0.187 0.000 2.414 143 D HA 0.164 4.804 4.640 0.000 0.000 0.242 143 D C 0.798 177.117 176.300 0.032 0.000 1.129 143 D CA -0.287 53.763 54.000 0.084 0.000 0.885 143 D CB 0.988 41.822 40.800 0.057 0.000 1.198 143 D HN 0.505 nan 8.370 nan 0.000 0.437 144 S N 0.994 116.661 115.700 -0.055 0.000 2.402 144 S HA -0.263 4.207 4.470 0.000 0.000 0.233 144 S C 1.649 176.045 174.600 -0.340 0.000 1.030 144 S CA 1.142 59.165 58.200 -0.294 0.000 1.003 144 S CB -0.362 62.661 63.200 -0.294 0.000 0.813 144 S HN 0.584 nan 8.310 nan 0.000 0.477 145 Q N 0.690 120.419 119.800 -0.119 0.000 2.297 145 Q HA -0.053 4.287 4.340 0.000 0.000 0.208 145 Q C 0.327 176.266 176.000 -0.101 0.000 0.981 145 Q CA 0.668 56.440 55.803 -0.053 0.000 0.876 145 Q CB -0.490 28.255 28.738 0.012 0.000 0.921 145 Q HN 0.418 nan 8.270 nan 0.000 0.446 146 T N 2.002 116.454 114.554 -0.170 0.000 2.930 146 T HA 0.088 4.438 4.350 0.000 0.000 0.306 146 T C 0.062 174.586 174.700 -0.293 0.000 1.045 146 T CA -0.153 61.810 62.100 -0.228 0.000 1.134 146 T CB 0.400 69.043 68.868 -0.376 0.000 0.961 146 T HN 0.124 nan 8.240 nan 0.000 0.545 147 N N 1.673 120.254 118.700 -0.198 0.000 2.362 147 N HA 0.350 5.090 4.740 0.000 0.000 0.298 147 N C -0.937 174.475 175.510 -0.163 0.000 1.048 147 N CA -0.508 52.448 53.050 -0.156 0.000 0.858 147 N CB 1.944 40.394 38.487 -0.062 0.000 1.218 147 N HN 0.246 nan 8.380 nan 0.000 0.488 148 V N 2.061 121.879 119.914 -0.159 0.000 2.320 148 V HA 0.106 4.226 4.120 0.000 0.000 0.265 148 V C 0.586 176.628 176.094 -0.087 0.000 1.048 148 V CA -0.696 61.533 62.300 -0.118 0.000 0.865 148 V CB -0.067 31.692 31.823 -0.106 0.000 1.043 148 V HN 0.720 nan 8.190 nan 0.000 0.474 149 S N 4.755 120.405 115.700 -0.084 0.000 2.568 149 S HA 0.276 4.746 4.470 0.000 0.000 0.282 149 S C -0.196 174.327 174.600 -0.129 0.000 1.338 149 S CA -0.601 57.547 58.200 -0.086 0.000 1.045 149 S CB 0.488 63.644 63.200 -0.074 0.000 0.873 149 S HN 0.735 nan 8.310 nan 0.000 0.516 150 Q N 1.576 121.313 119.800 -0.104 0.000 2.241 150 Q HA 0.321 4.661 4.340 0.000 0.000 0.254 150 Q C 1.512 177.432 176.000 -0.133 0.000 0.917 150 Q CA -0.185 55.546 55.803 -0.120 0.000 0.919 150 Q CB 1.535 30.227 28.738 -0.078 0.000 1.237 150 Q HN 0.969 nan 8.270 nan 0.000 0.434 151 S N 3.665 119.261 115.700 -0.173 0.000 2.426 151 S HA -0.404 4.066 4.470 0.000 0.000 0.259 151 S C 0.741 175.262 174.600 -0.133 0.000 1.096 151 S CA 2.098 60.193 58.200 -0.174 0.000 1.219 151 S CB -0.393 62.669 63.200 -0.230 0.000 1.124 151 S HN 0.883 nan 8.310 nan 0.000 0.436 152 K N 0.278 120.603 120.400 -0.124 0.000 3.472 152 K HA -0.138 4.182 4.320 0.000 0.000 0.315 152 K C -1.316 175.222 176.600 -0.103 0.000 1.320 152 K CA 1.302 57.531 56.287 -0.095 0.000 0.962 152 K CB -1.636 30.820 32.500 -0.073 0.000 1.251 152 K HN 0.671 nan 8.250 nan 0.000 0.443 153 D N 0.637 120.954 120.400 -0.138 0.000 2.477 153 D HA 0.082 4.722 4.640 0.000 0.000 0.239 153 D C 1.017 177.189 176.300 -0.213 0.000 1.102 153 D CA 0.424 54.339 54.000 -0.142 0.000 0.901 153 D CB 1.452 42.178 40.800 -0.124 0.000 1.026 153 D HN 0.134 nan 8.370 nan 0.000 0.515 154 S N 1.787 117.381 115.700 -0.176 0.000 2.432 154 S HA -0.297 4.173 4.470 0.000 0.000 0.243 154 S C 0.965 175.366 174.600 -0.331 0.000 1.069 154 S CA 1.386 59.465 58.200 -0.201 0.000 1.047 154 S CB -0.064 63.066 63.200 -0.115 0.000 0.854 154 S HN 0.313 nan 8.310 nan 0.000 0.474 155 D N 0.626 120.831 120.400 -0.326 0.000 2.348 155 D HA 0.229 4.869 4.640 0.000 0.000 0.211 155 D C 0.385 176.276 176.300 -0.682 0.000 0.998 155 D CA 0.250 54.010 54.000 -0.401 0.000 0.873 155 D CB 0.129 40.796 40.800 -0.221 0.000 0.925 155 D HN 0.380 nan 8.370 nan 0.000 0.524 156 V N 0.851 120.357 119.914 -0.680 0.000 2.630 156 V HA 0.280 4.400 4.120 0.000 0.000 0.305 156 V C -0.832 174.675 176.094 -0.978 0.000 1.046 156 V CA -0.785 61.097 62.300 -0.697 0.000 0.934 156 V CB 1.354 33.003 31.823 -0.290 0.000 1.003 156 V HN -0.057 nan 8.190 nan 0.000 0.451 157 Y N 3.715 123.639 120.300 -0.627 0.000 2.331 157 Y HA 0.716 5.266 4.550 0.000 0.000 0.334 157 Y C -0.094 175.331 175.900 -0.792 0.000 0.960 157 Y CA -0.778 56.814 58.100 -0.848 0.000 1.130 157 Y CB 1.580 39.140 38.460 -1.499 0.000 1.164 157 Y HN 0.390 nan 8.280 nan 0.000 0.458 158 I N 3.309 123.675 120.570 -0.341 0.000 2.499 158 I HA 0.352 4.522 4.170 0.000 0.000 0.288 158 I C -0.393 175.678 176.117 -0.077 0.000 1.048 158 I CA -0.885 60.278 61.300 -0.228 0.000 1.062 158 I CB 2.387 40.185 38.000 -0.337 0.000 1.238 158 I HN 0.606 nan 8.210 nan 0.000 0.426 159 T N 0.616 115.226 114.554 0.094 0.000 2.909 159 T HA 0.327 4.677 4.350 0.000 0.000 0.289 159 T C -0.084 174.686 174.700 0.117 0.000 1.005 159 T CA -0.916 61.277 62.100 0.156 0.000 1.084 159 T CB 1.334 70.371 68.868 0.280 0.000 0.975 159 T HN 0.349 nan 8.240 nan 0.000 0.509 160 D N 1.227 121.686 120.400 0.099 0.000 2.363 160 D HA 0.097 4.737 4.640 0.000 0.000 0.240 160 D C 0.605 176.975 176.300 0.116 0.000 1.236 160 D CA -0.223 53.825 54.000 0.080 0.000 0.927 160 D CB 0.696 41.548 40.800 0.086 0.000 1.150 160 D HN 0.736 nan 8.370 nan 0.000 0.458 161 K N -0.448 119.997 120.400 0.075 0.000 2.382 161 K HA 0.171 4.491 4.320 0.000 0.000 0.275 161 K C -0.855 175.807 176.600 0.103 0.000 1.009 161 K CA 0.143 56.495 56.287 0.108 0.000 0.970 161 K CB 0.529 33.025 32.500 -0.008 0.000 0.934 161 K HN 0.158 nan 8.250 nan 0.000 0.479 162 T N 2.618 117.239 114.554 0.111 0.000 2.916 162 T HA 0.239 4.589 4.350 0.000 0.000 0.298 162 T C -1.392 173.325 174.700 0.028 0.000 1.031 162 T CA -0.850 61.301 62.100 0.085 0.000 0.993 162 T CB 1.736 70.660 68.868 0.093 0.000 1.045 162 T HN 0.539 nan 8.240 nan 0.000 0.454 163 V N 5.088 125.017 119.914 0.025 0.000 2.483 163 V HA 0.847 4.967 4.120 0.000 0.000 0.295 163 V C -1.324 174.746 176.094 -0.040 0.000 1.035 163 V CA -0.797 61.481 62.300 -0.036 0.000 0.896 163 V CB 0.899 32.712 31.823 -0.017 0.000 0.986 163 V HN 0.754 nan 8.190 nan 0.000 0.447 164 L N 3.585 124.750 121.223 -0.098 0.000 2.370 164 L HA 0.874 5.214 4.340 0.000 0.000 0.266 164 L C -0.901 175.886 176.870 -0.138 0.000 1.002 164 L CA -0.629 54.162 54.840 -0.082 0.000 0.818 164 L CB 1.707 43.730 42.059 -0.060 0.000 1.325 164 L HN 0.594 nan 8.230 nan 0.000 0.418 165 D N 2.084 122.431 120.400 -0.089 0.000 2.502 165 D HA 0.543 5.183 4.640 0.000 0.000 0.249 165 D C -1.006 175.272 176.300 -0.038 0.000 1.092 165 D CA -0.308 53.636 54.000 -0.094 0.000 0.839 165 D CB 1.494 42.261 40.800 -0.056 0.000 1.264 165 D HN 0.690 nan 8.370 nan 0.000 0.511 166 M N 4.375 123.968 119.600 -0.011 0.000 2.852 166 M HA 0.299 4.779 4.480 0.000 0.000 0.321 166 M C 1.419 177.756 176.300 0.062 0.000 1.337 166 M CA -0.445 54.888 55.300 0.055 0.000 1.406 166 M CB 0.819 33.502 32.600 0.139 0.000 1.152 166 M HN 0.334 nan 8.290 nan 0.000 0.508 167 R N 0.470 120.992 120.500 0.035 0.000 2.133 167 R HA -0.214 4.126 4.340 0.000 0.000 0.245 167 R C 2.331 178.655 176.300 0.041 0.000 1.137 167 R CA 2.298 58.417 56.100 0.033 0.000 0.947 167 R CB -0.824 29.488 30.300 0.021 0.000 0.865 167 R HN 0.744 nan 8.270 nan 0.000 0.437 168 S N 0.950 116.672 115.700 0.037 0.000 2.389 168 S HA -0.244 4.226 4.470 0.000 0.000 0.231 168 S C 1.845 176.470 174.600 0.040 0.000 1.052 168 S CA 1.987 60.207 58.200 0.033 0.000 1.053 168 S CB -0.350 62.867 63.200 0.029 0.000 0.886 168 S HN 0.344 nan 8.310 nan 0.000 0.456 169 M N 0.994 120.632 119.600 0.064 0.000 2.371 169 M HA 0.264 4.744 4.480 0.000 0.000 0.246 169 M C 0.299 176.661 176.300 0.103 0.000 1.103 169 M CA 0.253 55.596 55.300 0.071 0.000 1.010 169 M CB 0.010 32.655 32.600 0.075 0.000 1.457 169 M HN 0.181 nan 8.290 nan 0.000 0.486 170 D N 1.526 121.985 120.400 0.099 0.000 2.723 170 D HA -0.229 4.411 4.640 0.000 0.000 0.236 170 D C -1.309 175.097 176.300 0.176 0.000 1.138 170 D CA 0.672 54.731 54.000 0.098 0.000 0.676 170 D CB -0.611 40.230 40.800 0.070 0.000 1.069 170 D HN 0.304 nan 8.370 nan 0.000 0.430 171 F N 1.031 120.979 119.950 -0.004 0.000 2.532 171 F HA 0.586 5.113 4.527 0.000 0.000 0.321 171 F C -0.771 175.023 175.800 -0.010 0.000 1.089 171 F CA -0.683 57.312 58.000 -0.008 0.000 0.926 171 F CB 1.299 40.291 39.000 -0.013 0.000 1.168 171 F HN -0.163 nan 8.300 nan 0.000 0.459 172 K N 4.050 123.977 120.400 -0.788 0.000 2.471 172 K HA 0.600 4.920 4.320 0.000 0.000 0.252 172 K C -1.440 174.554 176.600 -1.010 0.000 0.938 172 K CA -0.820 55.045 56.287 -0.704 0.000 0.796 172 K CB 2.066 34.395 32.500 -0.286 0.000 1.161 172 K HN 0.655 nan 8.250 nan 0.000 0.425 173 S N 1.728 116.930 115.700 -0.830 0.000 2.547 173 S HA 0.466 4.936 4.470 0.000 0.000 0.281 173 S C -0.531 173.839 174.600 -0.384 0.000 1.118 173 S CA -1.139 56.702 58.200 -0.598 0.000 0.947 173 S CB 1.252 64.147 63.200 -0.509 0.000 1.053 173 S HN 0.463 nan 8.310 nan 0.000 0.482 174 N N 1.564 120.007 118.700 -0.429 0.000 2.413 174 N HA 0.721 5.461 4.740 0.000 0.000 0.266 174 N C -0.515 174.631 175.510 -0.606 0.000 1.238 174 N CA -0.421 52.399 53.050 -0.382 0.000 0.972 174 N CB 1.289 39.649 38.487 -0.211 0.000 1.210 174 N HN 1.023 nan 8.380 nan 0.000 0.547 175 S N -2.388 113.150 115.700 -0.271 0.000 2.669 175 S HA 0.596 5.066 4.470 0.000 0.000 0.304 175 S C -1.607 173.137 174.600 0.240 0.000 1.021 175 S CA -1.180 56.941 58.200 -0.132 0.000 0.854 175 S CB 0.424 63.561 63.200 -0.105 0.000 1.048 175 S HN 0.798 nan 8.310 nan 0.000 0.452 176 A N 2.056 125.139 122.820 0.439 0.000 2.374 176 A HA 0.946 5.266 4.320 0.000 0.000 0.317 176 A C -0.514 177.484 177.584 0.690 0.000 1.094 176 A CA -0.883 51.485 52.037 0.551 0.000 0.765 176 A CB 1.542 20.945 19.000 0.672 0.000 1.268 176 A HN 1.411 nan 8.150 nan 0.000 0.438 177 V N -0.166 120.140 119.914 0.653 0.000 3.046 177 V HA 0.961 5.081 4.120 0.000 0.000 0.316 177 V C 0.329 176.905 176.094 0.804 0.000 1.104 177 V CA -0.039 62.692 62.300 0.719 0.000 1.006 177 V CB 1.706 33.844 31.823 0.525 0.000 1.058 177 V HN 1.691 nan 8.190 nan 0.000 0.440 178 A N 1.328 124.681 122.820 0.889 0.000 2.612 178 A HA 0.961 5.281 4.320 0.000 0.000 0.293 178 A C -2.026 176.112 177.584 0.923 0.000 1.075 178 A CA -0.492 51.943 52.037 0.663 0.000 0.680 178 A CB 1.699 20.975 19.000 0.460 0.000 1.279 178 A HN 1.786 nan 8.150 nan 0.000 0.411 179 W N -0.447 121.065 121.300 0.354 0.000 3.161 179 W HA 0.765 5.425 4.660 0.000 0.000 0.314 179 W C -0.607 175.801 176.519 -0.186 0.000 1.245 179 W CA 0.043 57.501 57.345 0.187 0.000 1.191 179 W CB 0.545 30.110 29.460 0.174 0.000 1.392 179 W HN 1.219 nan 8.180 nan 0.000 0.568 180 S N -0.204 115.165 115.700 -0.551 0.000 2.998 180 S HA 0.499 4.969 4.470 0.000 0.000 0.321 180 S C -1.184 173.278 174.600 -0.230 0.000 1.171 180 S CA -0.801 57.031 58.200 -0.613 0.000 0.882 180 S CB 0.925 63.385 63.200 -1.233 0.000 1.301 180 S HN 0.518 nan 8.310 nan 0.000 0.629 181 N N 1.436 120.026 118.700 -0.183 0.000 2.839 181 N HA 0.412 5.152 4.740 0.000 0.000 0.314 181 N C -0.384 175.108 175.510 -0.031 0.000 1.449 181 N CA -0.324 52.703 53.050 -0.037 0.000 1.050 181 N CB 0.439 38.933 38.487 0.011 0.000 1.364 181 N HN 0.610 nan 8.380 nan 0.000 0.512 182 K N -0.557 119.825 120.400 -0.030 0.000 1.279 182 K HA -0.331 3.989 4.320 0.000 0.000 0.731 182 K C -0.045 176.603 176.600 0.079 0.000 1.968 182 K CA 0.848 57.176 56.287 0.067 0.000 1.135 182 K CB -1.048 31.491 32.500 0.064 0.000 2.074 182 K HN 0.318 nan 8.250 nan 0.000 0.473 183 S N -1.225 114.530 115.700 0.092 0.000 4.120 183 S HA -0.208 4.262 4.470 0.000 0.000 0.625 183 S C -0.962 173.708 174.600 0.118 0.000 1.925 183 S CA 0.866 59.114 58.200 0.082 0.000 4.213 183 S CB -0.986 62.245 63.200 0.051 0.000 0.206 183 S HN 0.744 nan 8.310 nan 0.000 0.523 184 D N 2.043 122.509 120.400 0.109 0.000 2.600 184 D HA 0.466 5.106 4.640 0.000 0.000 0.226 184 D C -0.850 175.589 176.300 0.231 0.000 1.119 184 D CA 0.550 54.622 54.000 0.120 0.000 1.051 184 D CB -0.625 40.221 40.800 0.077 0.000 1.106 184 D HN 0.227 nan 8.370 nan 0.000 0.491 185 F N 1.207 121.172 119.950 0.024 0.000 2.562 185 F HA 0.507 5.034 4.527 0.000 0.000 0.319 185 F C -1.307 174.520 175.800 0.046 0.000 1.154 185 F CA -1.083 56.939 58.000 0.037 0.000 0.931 185 F CB 1.646 40.678 39.000 0.054 0.000 1.198 185 F HN 0.093 nan 8.300 nan 0.000 0.444 186 A N 3.541 126.076 122.820 -0.476 0.000 2.517 186 A HA 0.442 4.762 4.320 0.000 0.000 0.297 186 A C 0.202 177.521 177.584 -0.441 0.000 1.050 186 A CA -0.552 51.273 52.037 -0.354 0.000 0.694 186 A CB 0.532 19.443 19.000 -0.148 0.000 1.277 186 A HN 0.877 nan 8.150 nan 0.000 0.400 187 c N 1.307 119.710 118.600 -0.329 0.000 2.399 187 c HA -0.011 4.559 4.570 0.000 0.000 0.296 187 c C 2.766 176.750 174.090 -0.177 0.000 1.415 187 c CA 1.697 57.884 56.329 -0.237 0.000 1.798 187 c CB -1.795 40.626 42.510 -0.149 0.000 1.802 187 c HN 0.931 nan 8.230 nan 0.000 0.549 188 A N 1.529 124.254 122.820 -0.159 0.000 1.855 188 A HA -0.101 4.219 4.320 0.000 0.000 0.213 188 A C 2.043 179.569 177.584 -0.096 0.000 1.195 188 A CA 1.400 53.366 52.037 -0.118 0.000 0.610 188 A CB -0.488 18.457 19.000 -0.092 0.000 0.837 188 A HN 0.630 nan 8.150 nan 0.000 0.444 189 N N 0.789 119.429 118.700 -0.099 0.000 2.270 189 N HA 0.019 4.759 4.740 0.000 0.000 0.181 189 N C 1.108 176.597 175.510 -0.036 0.000 1.016 189 N CA 0.904 53.917 53.050 -0.062 0.000 0.870 189 N CB -0.628 37.828 38.487 -0.052 0.000 0.979 189 N HN 0.494 nan 8.380 nan 0.000 0.431 190 A N 0.483 123.273 122.820 -0.050 0.000 2.409 190 A HA 0.196 4.516 4.320 0.000 0.000 0.246 190 A C 0.019 177.725 177.584 0.203 0.000 1.099 190 A CA -0.279 51.803 52.037 0.076 0.000 0.789 190 A CB -0.466 18.605 19.000 0.118 0.000 1.053 190 A HN 0.277 nan 8.150 nan 0.000 0.503 191 F N -1.403 118.525 119.950 -0.037 0.000 3.056 191 F HA -0.203 4.324 4.527 0.000 0.000 0.266 191 F C 0.312 176.059 175.800 -0.088 0.000 0.957 191 F CA 1.354 59.329 58.000 -0.042 0.000 0.894 191 F CB -1.705 37.250 39.000 -0.075 0.000 0.832 191 F HN 0.530 nan 8.300 nan 0.000 0.745 192 N N 2.210 120.927 118.700 0.030 0.000 2.589 192 N HA 0.242 4.982 4.740 0.000 0.000 0.232 192 N C 0.006 175.505 175.510 -0.019 0.000 1.015 192 N CA -0.304 52.742 53.050 -0.005 0.000 0.931 192 N CB 0.265 38.742 38.487 -0.018 0.000 1.150 192 N HN 0.184 nan 8.380 nan 0.000 0.512 193 N N 0.000 118.693 118.700 -0.012 0.000 1.763 193 N HA 0.000 4.740 4.740 0.000 0.000 0.220 193 N CA 0.000 53.041 53.050 -0.015 0.000 0.885 193 N CB 0.000 38.478 38.487 -0.015 0.000 1.341 193 N HN 0.000 nan 8.380 nan 0.000 0.667