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 3elj_1_A DATA FIRST_RESID 7 DATA SEQUENCE DNNFYSVEIG DSTFTVLKRY QNLKPIGSGA QGIVCAAYDA ILERNVAIKK DATA SEQUENCE LSRPFQNQTH AKRAYRELVL MKCVNHKNII GLLNVFTPQK SLEEFQDVYI DATA SEQUENCE VMELMDANLC QVIQMELDHE RMSYLLYQML CGIKHLHSAG IIHRDLKPSN DATA SEQUENCE IVVKSDCTLK ILDFGLXXXX XXSFMMTPYV VTRYYRAPEV ILGMGYKENV DATA SEQUENCE DLWSVGCIMG EMVCHKILFP GRDYIDQWNK VIEQLGTPCP EFMKKLQPTV DATA SEQUENCE RTYVENRPKY AGYSFEKLFP DVLFPADSEH NKLKASQARD LLSKMLVIDA DATA SEQUENCE SKRISVDEAL QHPYINVWYD PSEAEAPPPK IPXXXXXERE HTIEEWKELI DATA SEQUENCE YKEVMDLE 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.447 176.300 0.246 0.000 2.045 7 D CA 0.000 54.128 54.000 0.213 0.000 0.868 7 D CB 0.000 40.873 40.800 0.121 0.000 0.688 8 N N 1.292 120.081 118.700 0.147 0.000 2.635 8 N HA -0.035 4.668 4.740 -0.062 0.000 0.191 8 N C 0.855 176.395 175.510 0.051 0.000 1.155 8 N CA 0.623 53.731 53.050 0.096 0.000 0.927 8 N CB -0.094 38.425 38.487 0.053 0.000 0.976 8 N HN 0.436 nan 8.380 nan 0.000 0.448 9 N N -0.378 118.342 118.700 0.034 0.000 2.412 9 N HA 0.029 4.732 4.740 -0.062 0.000 0.184 9 N C -0.360 174.898 175.510 -0.420 0.000 1.101 9 N CA 0.315 53.238 53.050 -0.212 0.000 0.881 9 N CB 0.280 38.574 38.487 -0.321 0.000 0.969 9 N HN 0.129 nan 8.380 nan 0.000 0.459 10 F N -0.116 119.846 119.950 0.020 0.000 2.579 10 F HA 0.427 4.917 4.527 -0.062 0.000 0.324 10 F C -0.089 175.803 175.800 0.153 0.000 1.058 10 F CA -1.330 56.690 58.000 0.032 0.000 0.944 10 F CB 1.182 40.171 39.000 -0.018 0.000 1.245 10 F HN -0.105 nan 8.300 nan 0.000 0.477 11 Y N -1.743 118.667 120.300 0.183 0.000 2.615 11 Y HA 0.817 5.330 4.550 -0.062 0.000 0.341 11 Y C -1.354 174.631 175.900 0.142 0.000 1.089 11 Y CA -1.670 56.507 58.100 0.129 0.000 1.049 11 Y CB 1.343 39.848 38.460 0.076 0.000 1.296 11 Y HN 0.381 nan 8.280 nan 0.000 0.470 12 S N 1.586 117.326 115.700 0.066 0.000 2.482 12 S HA 0.768 5.201 4.470 -0.062 0.000 0.303 12 S C -0.945 173.700 174.600 0.075 0.000 1.091 12 S CA -0.593 57.607 58.200 -0.000 0.000 1.057 12 S CB 1.393 64.633 63.200 0.066 0.000 1.031 12 S HN 1.064 nan 8.310 nan 0.000 0.485 13 V N 0.163 120.108 119.914 0.051 0.000 2.876 13 V HA 0.683 4.766 4.120 -0.062 0.000 0.312 13 V C -0.843 175.321 176.094 0.116 0.000 1.085 13 V CA -1.026 61.339 62.300 0.109 0.000 0.945 13 V CB 1.909 33.806 31.823 0.124 0.000 1.017 13 V HN 0.646 nan 8.190 nan 0.000 0.428 14 E N 3.772 124.028 120.200 0.093 0.000 2.194 14 E HA 0.462 4.775 4.350 -0.062 0.000 0.284 14 E C -0.834 175.799 176.600 0.055 0.000 1.035 14 E CA -0.367 56.085 56.400 0.087 0.000 0.836 14 E CB 1.642 31.381 29.700 0.066 0.000 1.070 14 E HN 0.579 nan 8.360 nan 0.000 0.401 15 I N 2.869 123.480 120.570 0.068 0.000 2.428 15 I HA 0.221 4.354 4.170 -0.062 0.000 0.279 15 I C 1.287 177.425 176.117 0.035 0.000 1.040 15 I CA -0.171 61.120 61.300 -0.014 0.000 1.171 15 I CB 0.136 38.011 38.000 -0.209 0.000 1.312 15 I HN 0.669 nan 8.210 nan 0.000 0.470 16 G N 5.180 113.991 108.800 0.019 0.000 2.629 16 G HA2 -0.439 3.484 3.960 -0.062 0.000 0.313 16 G HA3 -0.439 3.484 3.960 -0.062 0.000 0.313 16 G C 0.590 175.514 174.900 0.040 0.000 1.217 16 G CA 0.875 45.991 45.100 0.027 0.000 0.994 16 G HN 0.608 nan 8.290 nan 0.000 0.549 17 D N 0.227 120.653 120.400 0.042 0.000 2.328 17 D HA 0.581 5.184 4.640 -0.062 0.000 0.221 17 D C 1.020 177.350 176.300 0.049 0.000 1.072 17 D CA 1.390 55.412 54.000 0.037 0.000 0.850 17 D CB 0.188 41.000 40.800 0.021 0.000 0.922 17 D HN 0.617 nan 8.370 nan 0.000 0.516 18 S N -0.115 115.642 115.700 0.095 0.000 2.475 18 S HA 0.532 4.965 4.470 -0.062 0.000 0.298 18 S C -0.053 174.668 174.600 0.202 0.000 1.119 18 S CA -0.439 57.843 58.200 0.138 0.000 1.085 18 S CB 1.797 65.142 63.200 0.241 0.000 1.028 18 S HN 0.368 nan 8.310 nan 0.000 0.489 19 T N 3.834 118.476 114.554 0.146 0.000 2.743 19 T HA 0.393 4.706 4.350 -0.062 0.000 0.293 19 T C -0.727 174.120 174.700 0.246 0.000 0.945 19 T CA -0.058 62.148 62.100 0.175 0.000 1.030 19 T CB -0.194 68.728 68.868 0.091 0.000 0.912 19 T HN 0.312 nan 8.240 nan 0.000 0.483 20 F N 2.688 122.686 119.950 0.080 0.000 2.391 20 F HA 0.312 4.802 4.527 -0.062 0.000 0.359 20 F C 1.057 176.851 175.800 -0.010 0.000 1.122 20 F CA -0.722 57.363 58.000 0.141 0.000 1.120 20 F CB 1.046 40.111 39.000 0.109 0.000 1.142 20 F HN 0.361 nan 8.300 nan 0.000 0.483 21 T N 4.851 119.433 114.554 0.048 0.000 2.801 21 T HA 0.546 4.859 4.350 -0.062 0.000 0.306 21 T C -0.397 174.180 174.700 -0.206 0.000 1.020 21 T CA -0.534 61.516 62.100 -0.082 0.000 0.948 21 T CB 0.424 69.278 68.868 -0.023 0.000 0.962 21 T HN 0.408 nan 8.240 nan 0.000 0.465 22 V N 1.942 121.777 119.914 -0.132 0.000 3.001 22 V HA 0.692 4.775 4.120 -0.062 0.000 0.314 22 V C -0.157 175.917 176.094 -0.035 0.000 1.099 22 V CA -1.524 60.774 62.300 -0.004 0.000 0.989 22 V CB 1.339 33.208 31.823 0.075 0.000 1.040 22 V HN 0.709 nan 8.190 nan 0.000 0.434 23 L N 2.041 123.023 121.223 -0.402 0.000 2.514 23 L HA 0.197 4.500 4.340 -0.062 0.000 0.280 23 L C 1.783 178.548 176.870 -0.176 0.000 1.223 23 L CA 0.177 54.649 54.840 -0.613 0.000 0.864 23 L CB 0.230 41.805 42.059 -0.807 0.000 1.118 23 L HN 0.816 nan 8.230 nan 0.000 0.494 24 K N 1.966 122.266 120.400 -0.167 0.000 2.280 24 K HA -0.183 4.100 4.320 -0.062 0.000 0.202 24 K C 1.950 178.481 176.600 -0.115 0.000 1.047 24 K CA 1.292 57.575 56.287 -0.006 0.000 0.942 24 K CB -0.097 32.343 32.500 -0.101 0.000 0.739 24 K HN 0.565 nan 8.250 nan 0.000 0.457 25 R N 0.103 120.406 120.500 -0.329 0.000 2.159 25 R HA -0.133 4.170 4.340 -0.062 0.000 0.237 25 R C -0.059 176.000 176.300 -0.401 0.000 1.131 25 R CA 1.026 56.857 56.100 -0.447 0.000 0.982 25 R CB -0.414 29.478 30.300 -0.680 0.000 0.868 25 R HN 0.048 nan 8.270 nan 0.000 0.453 26 Y N 2.104 122.424 120.300 0.033 0.000 2.367 26 Y HA 0.350 4.863 4.550 -0.062 0.000 0.342 26 Y C 0.220 176.253 175.900 0.222 0.000 0.979 26 Y CA -0.805 57.354 58.100 0.098 0.000 1.161 26 Y CB 0.988 39.516 38.460 0.114 0.000 1.155 26 Y HN -0.010 nan 8.280 nan 0.000 0.503 27 Q N 1.236 121.237 119.800 0.335 0.000 2.416 27 Q HA 0.269 4.572 4.340 -0.062 0.000 0.279 27 Q C -0.169 175.990 176.000 0.265 0.000 1.101 27 Q CA -1.099 54.880 55.803 0.293 0.000 0.830 27 Q CB 1.940 30.801 28.738 0.204 0.000 1.402 27 Q HN 0.698 nan 8.270 nan 0.000 0.445 28 N N 0.295 119.115 118.700 0.201 0.000 2.738 28 N HA -0.185 4.518 4.740 -0.062 0.000 0.249 28 N C -1.429 174.150 175.510 0.115 0.000 1.047 28 N CA 0.167 53.297 53.050 0.133 0.000 0.707 28 N CB -1.041 37.507 38.487 0.101 0.000 0.937 28 N HN 0.444 nan 8.380 nan 0.000 0.545 29 L N 0.069 121.362 121.223 0.117 0.000 2.490 29 L HA 0.165 4.468 4.340 -0.062 0.000 0.274 29 L C 0.558 177.411 176.870 -0.028 0.000 1.201 29 L CA 0.844 55.701 54.840 0.030 0.000 0.869 29 L CB 0.703 42.747 42.059 -0.026 0.000 1.123 29 L HN 0.103 nan 8.230 nan 0.000 0.484 30 K N 3.168 123.533 120.400 -0.058 0.000 2.513 30 K HA 0.489 4.772 4.320 -0.062 0.000 0.251 30 K C -2.644 173.897 176.600 -0.099 0.000 0.939 30 K CA -1.584 54.664 56.287 -0.064 0.000 0.793 30 K CB 2.031 34.517 32.500 -0.023 0.000 1.241 30 K HN 0.404 nan 8.250 nan 0.000 0.431 31 P HA 0.161 nan 4.420 nan 0.000 0.267 31 P C 0.373 177.643 177.300 -0.051 0.000 1.205 31 P CA 0.013 63.050 63.100 -0.104 0.000 0.765 31 P CB 0.333 31.983 31.700 -0.084 0.000 0.828 32 I N 0.063 120.612 120.570 -0.036 0.000 4.070 32 I HA 0.495 4.628 4.170 -0.062 0.000 0.328 32 I C 0.681 176.797 176.117 -0.003 0.000 1.298 32 I CA -0.136 61.156 61.300 -0.014 0.000 1.173 32 I CB 0.389 38.385 38.000 -0.006 0.000 1.051 32 I HN 0.434 nan 8.210 nan 0.000 0.409 33 G N 1.197 109.997 108.800 0.000 0.000 2.327 33 G HA2 0.393 4.316 3.960 -0.062 0.000 0.291 33 G HA3 0.393 4.316 3.960 -0.062 0.000 0.291 33 G C -1.434 173.482 174.900 0.026 0.000 1.290 33 G CA 0.014 45.123 45.100 0.015 0.000 0.857 33 G HN 0.434 nan 8.290 nan 0.000 0.520 34 S N -1.483 114.242 115.700 0.042 0.000 2.588 34 S HA 0.960 5.393 4.470 -0.062 0.000 0.275 34 S C 0.115 174.757 174.600 0.071 0.000 1.130 34 S CA 0.287 58.516 58.200 0.048 0.000 0.855 34 S CB 1.871 65.105 63.200 0.057 0.000 1.116 34 S HN 2.297 nan 8.310 nan 0.000 0.472 35 G N -0.170 108.643 108.800 0.021 0.000 3.058 35 G HA2 0.673 4.596 3.960 -0.062 0.000 0.282 35 G HA3 0.673 4.596 3.960 -0.062 0.000 0.282 35 G C 0.694 175.403 174.900 -0.319 0.000 1.248 35 G CA -0.239 44.865 45.100 0.006 0.000 0.822 35 G HN 1.214 nan 8.290 nan 0.000 0.579 36 A N -1.054 121.496 122.820 -0.449 0.000 2.019 36 A HA 0.056 4.340 4.320 -0.062 0.000 0.219 36 A C 1.927 179.241 177.584 -0.450 0.000 1.164 36 A CA 1.829 53.379 52.037 -0.812 0.000 0.644 36 A CB -0.301 18.477 19.000 -0.370 0.000 0.805 36 A HN 0.516 nan 8.150 nan 0.000 0.449 37 Q N -1.464 118.168 119.800 -0.280 0.000 2.282 37 Q HA 0.411 4.714 4.340 -0.062 0.000 0.206 37 Q C 0.797 176.647 176.000 -0.251 0.000 0.878 37 Q CA 0.237 55.889 55.803 -0.251 0.000 0.944 37 Q CB 0.614 29.238 28.738 -0.191 0.000 1.100 37 Q HN 0.753 nan 8.270 nan 0.000 0.509 38 G N 0.933 109.609 108.800 -0.206 0.000 2.378 38 G HA2 -0.176 3.747 3.960 -0.062 0.000 0.198 38 G HA3 -0.176 3.747 3.960 -0.062 0.000 0.198 38 G C -0.866 174.015 174.900 -0.032 0.000 1.223 38 G CA -1.028 43.997 45.100 -0.125 0.000 1.088 38 G HN 0.118 nan 8.290 nan 0.000 0.530 39 I N 0.640 121.243 120.570 0.056 0.000 2.519 39 I HA 0.468 4.601 4.170 -0.062 0.000 0.287 39 I C 0.450 176.686 176.117 0.198 0.000 1.047 39 I CA -0.683 60.697 61.300 0.134 0.000 1.381 39 I CB 1.410 39.528 38.000 0.196 0.000 1.417 39 I HN 0.344 nan 8.210 nan 0.000 0.540 40 V N 5.200 125.176 119.914 0.104 0.000 2.555 40 V HA 0.355 4.438 4.120 -0.062 0.000 0.302 40 V C -0.318 175.784 176.094 0.014 0.000 1.038 40 V CA -0.525 61.832 62.300 0.096 0.000 0.887 40 V CB 1.678 33.527 31.823 0.044 0.000 0.991 40 V HN 0.823 nan 8.190 nan 0.000 0.434 41 C N 3.290 122.587 119.300 -0.006 0.000 2.454 41 C HA 0.870 5.293 4.460 -0.062 0.000 0.336 41 C C 0.775 175.750 174.990 -0.024 0.000 1.189 41 C CA -0.705 58.251 59.018 -0.103 0.000 1.877 41 C CB 1.349 28.915 27.740 -0.291 0.000 2.348 41 C HN 1.016 nan 8.230 nan 0.000 0.508 42 A N 1.712 124.521 122.820 -0.019 0.000 2.316 42 A HA 0.867 5.150 4.320 -0.062 0.000 0.284 42 A C -0.110 177.500 177.584 0.043 0.000 1.115 42 A CA 0.048 52.097 52.037 0.020 0.000 0.812 42 A CB 0.454 19.470 19.000 0.027 0.000 1.064 42 A HN 1.542 nan 8.150 nan 0.000 0.489 43 A N 0.288 123.161 122.820 0.090 0.000 2.609 43 A HA 0.598 4.881 4.320 -0.062 0.000 0.291 43 A C -1.590 176.134 177.584 0.233 0.000 1.096 43 A CA -0.467 51.665 52.037 0.160 0.000 0.684 43 A CB 0.709 19.811 19.000 0.171 0.000 1.282 43 A HN 1.406 nan 8.150 nan 0.000 0.412 44 Y N 1.380 121.763 120.300 0.139 0.000 2.326 44 Y HA 0.490 5.003 4.550 -0.062 0.000 0.337 44 Y C -0.298 175.710 175.900 0.180 0.000 1.023 44 Y CA -0.720 57.456 58.100 0.126 0.000 1.143 44 Y CB 1.128 39.633 38.460 0.076 0.000 1.183 44 Y HN 0.646 nan 8.280 nan 0.000 0.485 45 D N 5.223 125.383 120.400 -0.399 0.000 2.393 45 D HA 0.223 4.826 4.640 -0.062 0.000 0.232 45 D C 0.696 176.511 176.300 -0.808 0.000 1.192 45 D CA 0.316 54.105 54.000 -0.351 0.000 0.882 45 D CB 1.331 42.095 40.800 -0.061 0.000 1.038 45 D HN 0.819 nan 8.370 nan 0.000 0.499 46 A N 4.459 126.925 122.820 -0.590 0.000 2.070 46 A HA -0.118 4.165 4.320 -0.062 0.000 0.220 46 A C 2.104 179.542 177.584 -0.243 0.000 1.159 46 A CA 0.825 52.642 52.037 -0.367 0.000 0.656 46 A CB -0.246 18.697 19.000 -0.095 0.000 0.800 46 A HN 0.734 nan 8.150 nan 0.000 0.453 47 I N -0.988 119.425 120.570 -0.261 0.000 2.296 47 I HA -0.114 4.020 4.170 -0.062 0.000 0.242 47 I C 2.030 178.068 176.117 -0.132 0.000 1.087 47 I CA 0.822 62.019 61.300 -0.172 0.000 1.393 47 I CB -0.219 37.673 38.000 -0.179 0.000 1.093 47 I HN 0.213 nan 8.210 nan 0.000 0.421 48 L N 0.300 121.436 121.223 -0.146 0.000 2.478 48 L HA -0.023 4.280 4.340 -0.062 0.000 0.223 48 L C 0.206 177.030 176.870 -0.076 0.000 1.140 48 L CA 0.487 55.277 54.840 -0.085 0.000 0.842 48 L CB -0.491 41.538 42.059 -0.049 0.000 0.953 48 L HN 0.298 nan 8.230 nan 0.000 0.452 49 E N 1.000 121.106 120.200 -0.157 0.000 2.320 49 E HA -0.233 4.080 4.350 -0.062 0.000 0.234 49 E C -0.004 176.645 176.600 0.081 0.000 1.183 49 E CA 0.302 56.682 56.400 -0.034 0.000 0.713 49 E CB -1.164 28.593 29.700 0.094 0.000 1.226 49 E HN 0.652 nan 8.360 nan 0.000 0.382 50 R N -1.186 119.287 120.500 -0.047 0.000 2.733 50 R HA 0.494 4.798 4.340 -0.062 0.000 0.272 50 R C -0.996 175.361 176.300 0.096 0.000 1.029 50 R CA -1.113 55.052 56.100 0.108 0.000 0.888 50 R CB 0.808 31.151 30.300 0.071 0.000 1.251 50 R HN -0.140 nan 8.270 nan 0.000 0.464 51 N N 0.264 119.066 118.700 0.169 0.000 2.530 51 N HA 0.407 5.110 4.740 -0.062 0.000 0.277 51 N C -0.386 175.184 175.510 0.099 0.000 1.168 51 N CA -0.341 52.807 53.050 0.162 0.000 0.979 51 N CB 1.834 40.412 38.487 0.152 0.000 1.141 51 N HN 0.497 nan 8.380 nan 0.000 0.459 52 V N -2.375 117.596 119.914 0.094 0.000 3.102 52 V HA 0.937 5.020 4.120 -0.062 0.000 0.312 52 V C -0.482 175.633 176.094 0.034 0.000 1.135 52 V CA -1.283 61.052 62.300 0.058 0.000 1.022 52 V CB 1.438 33.293 31.823 0.054 0.000 1.056 52 V HN 0.668 nan 8.190 nan 0.000 0.436 53 A N 2.544 125.374 122.820 0.015 0.000 2.305 53 A HA 0.904 5.187 4.320 -0.062 0.000 0.322 53 A C -0.538 177.045 177.584 -0.002 0.000 1.187 53 A CA -0.668 51.377 52.037 0.012 0.000 0.825 53 A CB 0.482 19.491 19.000 0.015 0.000 1.164 53 A HN 0.906 nan 8.150 nan 0.000 0.498 54 I N 2.082 122.673 120.570 0.034 0.000 2.410 54 I HA 0.325 4.458 4.170 -0.062 0.000 0.286 54 I C -0.079 176.152 176.117 0.190 0.000 1.009 54 I CA -0.427 60.924 61.300 0.085 0.000 1.111 54 I CB 1.884 39.967 38.000 0.139 0.000 1.262 54 I HN 0.720 nan 8.210 nan 0.000 0.443 55 K N 7.099 127.552 120.400 0.088 0.000 2.213 55 K HA 0.382 4.665 4.320 -0.062 0.000 0.270 55 K C -0.646 175.872 176.600 -0.137 0.000 1.002 55 K CA -0.717 55.592 56.287 0.036 0.000 0.868 55 K CB 1.450 33.934 32.500 -0.026 0.000 1.093 55 K HN 0.474 nan 8.250 nan 0.000 0.454 56 K N 6.147 126.382 120.400 -0.276 0.000 2.248 56 K HA 0.233 4.517 4.320 -0.062 0.000 0.281 56 K C -0.960 175.301 176.600 -0.564 0.000 1.054 56 K CA -0.540 55.283 56.287 -0.773 0.000 0.903 56 K CB 0.584 32.337 32.500 -1.244 0.000 1.077 56 K HN 0.600 nan 8.250 nan 0.000 0.474 57 L N 3.687 124.556 121.223 -0.590 0.000 2.262 57 L HA 0.257 4.560 4.340 -0.062 0.000 0.288 57 L C -0.334 176.219 176.870 -0.528 0.000 1.035 57 L CA -0.653 53.911 54.840 -0.461 0.000 0.820 57 L CB 1.621 43.483 42.059 -0.328 0.000 1.204 57 L HN 0.576 nan 8.230 nan 0.000 0.424 58 S N 3.717 119.109 115.700 -0.514 0.000 2.411 58 S HA 0.308 4.741 4.470 -0.062 0.000 0.294 58 S C 0.225 174.482 174.600 -0.571 0.000 1.115 58 S CA -0.631 57.270 58.200 -0.499 0.000 1.071 58 S CB 0.512 63.468 63.200 -0.408 0.000 0.967 58 S HN 0.586 nan 8.310 nan 0.000 0.488 59 R N 1.712 121.807 120.500 -0.675 0.000 3.092 59 R HA -0.132 4.171 4.340 -0.062 0.000 0.245 59 R C -2.074 173.592 176.300 -1.057 0.000 0.881 59 R CA 0.205 55.643 56.100 -1.104 0.000 0.614 59 R CB -1.307 28.458 30.300 -0.892 0.000 1.128 59 R HN 0.517 nan 8.270 nan 0.000 0.483 60 P HA -0.190 nan 4.420 nan 0.000 0.222 60 P C 0.870 178.002 177.300 -0.280 0.000 1.147 60 P CA 1.318 64.164 63.100 -0.422 0.000 0.790 60 P CB -0.137 31.451 31.700 -0.186 0.000 0.780 61 F N 0.559 120.464 119.950 -0.076 0.000 2.811 61 F HA 0.129 4.619 4.527 -0.062 0.000 0.301 61 F C 2.295 178.094 175.800 -0.001 0.000 1.151 61 F CA -0.330 57.673 58.000 0.004 0.000 1.412 61 F CB -1.759 37.307 39.000 0.110 0.000 1.113 61 F HN -0.051 nan 8.300 nan 0.000 0.579 62 Q N 2.391 122.044 119.800 -0.244 0.000 2.181 62 Q HA -0.173 4.130 4.340 -0.062 0.000 0.205 62 Q C -0.282 175.731 176.000 0.021 0.000 0.980 62 Q CA 1.565 57.306 55.803 -0.103 0.000 0.862 62 Q CB -0.728 27.878 28.738 -0.221 0.000 0.905 62 Q HN 0.699 nan 8.270 nan 0.000 0.429 63 N N -2.220 116.486 118.700 0.010 0.000 2.732 63 N HA 0.083 4.786 4.740 -0.062 0.000 0.259 63 N C -0.194 175.264 175.510 -0.085 0.000 1.402 63 N CA -0.799 52.254 53.050 0.004 0.000 0.829 63 N CB 0.794 39.267 38.487 -0.022 0.000 1.495 63 N HN -0.150 nan 8.380 nan 0.000 0.511 64 Q N -0.493 119.272 119.800 -0.059 0.000 2.124 64 Q HA -0.097 4.206 4.340 -0.062 0.000 0.202 64 Q C 0.792 176.637 176.000 -0.260 0.000 0.977 64 Q CA 2.207 57.923 55.803 -0.144 0.000 0.850 64 Q CB -0.345 28.445 28.738 0.087 0.000 0.901 64 Q HN 0.789 nan 8.270 nan 0.000 0.429 65 T N 0.367 114.799 114.554 -0.204 0.000 2.674 65 T HA -0.158 4.155 4.350 -0.062 0.000 0.265 65 T C 1.607 176.140 174.700 -0.278 0.000 1.039 65 T CA 1.262 63.216 62.100 -0.243 0.000 1.150 65 T CB -0.349 68.345 68.868 -0.290 0.000 0.864 65 T HN 0.345 nan 8.240 nan 0.000 0.427 66 H N 1.102 120.035 119.070 -0.228 0.000 2.352 66 H HA 0.081 4.600 4.556 -0.062 0.000 0.299 66 H C 2.602 177.748 175.328 -0.302 0.000 1.097 66 H CA 1.451 57.353 56.048 -0.244 0.000 1.311 66 H CB -0.769 28.844 29.762 -0.248 0.000 1.377 66 H HN 0.407 nan 8.280 nan 0.000 0.504 67 A N 1.334 123.956 122.820 -0.330 0.000 1.873 67 A HA -0.165 4.118 4.320 -0.062 0.000 0.215 67 A C 2.412 179.531 177.584 -0.775 0.000 1.186 67 A CA 1.543 53.228 52.037 -0.588 0.000 0.616 67 A CB -0.309 18.068 19.000 -1.038 0.000 0.823 67 A HN 0.318 nan 8.150 nan 0.000 0.442 68 K N -0.750 119.093 120.400 -0.928 0.000 2.032 68 K HA -0.207 4.076 4.320 -0.062 0.000 0.209 68 K C 2.412 178.931 176.600 -0.136 0.000 1.048 68 K CA 1.773 57.753 56.287 -0.511 0.000 0.927 68 K CB -0.212 32.148 32.500 -0.234 0.000 0.712 68 K HN 0.505 nan 8.250 nan 0.000 0.441 69 R N 0.774 121.199 120.500 -0.126 0.000 2.070 69 R HA -0.145 4.158 4.340 -0.062 0.000 0.233 69 R C 2.263 178.562 176.300 -0.000 0.000 1.137 69 R CA 1.550 57.629 56.100 -0.034 0.000 0.945 69 R CB -0.300 29.980 30.300 -0.033 0.000 0.845 69 R HN 0.199 nan 8.270 nan 0.000 0.430 70 A N 0.088 122.898 122.820 -0.017 0.000 1.877 70 A HA -0.230 4.053 4.320 -0.062 0.000 0.216 70 A C 2.082 179.712 177.584 0.077 0.000 1.186 70 A CA 1.462 53.510 52.037 0.019 0.000 0.620 70 A CB -1.004 18.002 19.000 0.010 0.000 0.822 70 A HN 0.628 nan 8.150 nan 0.000 0.443 71 Y N 0.255 120.553 120.300 -0.004 0.000 2.145 71 Y HA -0.218 4.295 4.550 -0.061 0.000 0.286 71 Y C 2.573 178.495 175.900 0.038 0.000 1.145 71 Y CA 2.242 60.390 58.100 0.080 0.000 1.148 71 Y CB -0.406 38.196 38.460 0.238 0.000 0.981 71 Y HN 0.316 nan 8.280 nan 0.000 0.507 72 R N 0.342 120.870 120.500 0.047 0.000 2.083 72 R HA -0.214 4.089 4.340 -0.062 0.000 0.237 72 R C 2.182 178.347 176.300 -0.224 0.000 1.137 72 R CA 2.212 58.264 56.100 -0.080 0.000 0.951 72 R CB -0.287 30.019 30.300 0.010 0.000 0.851 72 R HN 0.490 nan 8.270 nan 0.000 0.434 73 E N 0.215 120.355 120.200 -0.101 0.000 2.051 73 E HA -0.207 4.106 4.350 -0.062 0.000 0.192 73 E C 2.118 178.647 176.600 -0.119 0.000 0.991 73 E CA 1.472 57.845 56.400 -0.047 0.000 0.799 73 E CB -0.102 29.666 29.700 0.114 0.000 0.748 73 E HN 0.353 nan 8.360 nan 0.000 0.449 74 L N 0.410 121.560 121.223 -0.122 0.000 2.017 74 L HA -0.203 4.100 4.340 -0.062 0.000 0.208 74 L C 2.482 179.229 176.870 -0.206 0.000 1.073 74 L CA 0.839 55.601 54.840 -0.130 0.000 0.745 74 L CB -0.422 41.569 42.059 -0.114 0.000 0.894 74 L HN 0.070 nan 8.230 nan 0.000 0.432 75 V N 0.017 119.733 119.914 -0.331 0.000 2.261 75 V HA -0.284 3.799 4.120 -0.062 0.000 0.246 75 V C 2.353 178.278 176.094 -0.282 0.000 1.047 75 V CA 1.702 63.805 62.300 -0.327 0.000 1.015 75 V CB -0.375 31.192 31.823 -0.426 0.000 0.642 75 V HN 0.330 nan 8.190 nan 0.000 0.446 76 L N -1.252 119.720 121.223 -0.418 0.000 2.093 76 L HA -0.190 4.113 4.340 -0.062 0.000 0.208 76 L C 2.554 179.212 176.870 -0.353 0.000 1.085 76 L CA 1.590 56.101 54.840 -0.548 0.000 0.755 76 L CB -0.463 40.875 42.059 -1.200 0.000 0.904 76 L HN 0.312 nan 8.230 nan 0.000 0.435 77 M N -0.499 118.961 119.600 -0.234 0.000 2.159 77 M HA -0.224 4.219 4.480 -0.062 0.000 0.263 77 M C 2.228 178.540 176.300 0.019 0.000 1.063 77 M CA 1.741 57.068 55.300 0.046 0.000 1.110 77 M CB -0.225 32.441 32.600 0.110 0.000 1.374 77 M HN 0.152 nan 8.290 nan 0.000 0.411 78 K N -0.654 119.722 120.400 -0.040 0.000 2.103 78 K HA -0.087 4.196 4.320 -0.062 0.000 0.204 78 K C 1.985 178.577 176.600 -0.013 0.000 1.052 78 K CA 1.220 57.492 56.287 -0.024 0.000 0.945 78 K CB -0.090 32.381 32.500 -0.048 0.000 0.722 78 K HN 0.405 nan 8.250 nan 0.000 0.443 79 C N 0.721 120.000 119.300 -0.035 0.000 2.486 79 C HA 0.040 4.463 4.460 -0.062 0.000 0.279 79 C C 1.241 176.255 174.990 0.041 0.000 1.302 79 C CA -0.319 58.692 59.018 -0.012 0.000 1.720 79 C CB -0.061 27.652 27.740 -0.045 0.000 2.030 79 C HN 0.060 nan 8.230 nan 0.000 0.490 80 V N 2.858 122.812 119.914 0.066 0.000 2.530 80 V HA 0.241 4.324 4.120 -0.062 0.000 0.282 80 V C -0.164 176.023 176.094 0.155 0.000 1.048 80 V CA 0.352 62.750 62.300 0.164 0.000 0.997 80 V CB 0.938 32.900 31.823 0.232 0.000 0.987 80 V HN 0.473 nan 8.190 nan 0.000 0.477 81 N N 3.082 121.887 118.700 0.176 0.000 2.727 81 N HA 0.238 4.941 4.740 -0.062 0.000 0.252 81 N C -1.065 174.483 175.510 0.063 0.000 1.283 81 N CA -0.344 52.767 53.050 0.102 0.000 0.782 81 N CB 0.307 38.834 38.487 0.067 0.000 1.199 81 N HN 0.819 nan 8.380 nan 0.000 0.520 82 H N 1.627 120.651 119.070 -0.077 0.000 2.771 82 H HA 0.227 4.746 4.556 -0.063 0.000 0.361 82 H C 0.499 175.748 175.328 -0.131 0.000 1.108 82 H CA -0.392 55.524 56.048 -0.220 0.000 1.201 82 H CB 1.738 31.203 29.762 -0.494 0.000 1.681 82 H HN 0.453 nan 8.280 nan 0.000 0.534 83 K N 2.334 122.485 120.400 -0.415 0.000 2.280 83 K HA -0.090 4.193 4.320 -0.062 0.000 0.202 83 K C 0.170 176.746 176.600 -0.039 0.000 1.047 83 K CA 1.790 57.964 56.287 -0.188 0.000 0.942 83 K CB 0.072 32.435 32.500 -0.227 0.000 0.739 83 K HN 0.397 nan 8.250 nan 0.000 0.457 84 N N 0.344 119.141 118.700 0.162 0.000 2.230 84 N HA 0.152 4.855 4.740 -0.062 0.000 0.202 84 N C -0.910 174.618 175.510 0.029 0.000 1.119 84 N CA -0.204 52.892 53.050 0.077 0.000 0.851 84 N CB 0.542 39.049 38.487 0.034 0.000 0.990 84 N HN 0.058 nan 8.380 nan 0.000 0.497 85 I N 1.269 121.886 120.570 0.078 0.000 2.436 85 I HA 0.272 4.405 4.170 -0.062 0.000 0.289 85 I C -0.004 176.140 176.117 0.045 0.000 1.010 85 I CA -1.343 59.980 61.300 0.038 0.000 1.098 85 I CB 1.289 39.365 38.000 0.127 0.000 1.266 85 I HN -0.059 nan 8.210 nan 0.000 0.434 86 I N 4.999 125.570 120.570 0.002 0.000 2.752 86 I HA 0.253 4.386 4.170 -0.062 0.000 0.289 86 I C 0.886 177.055 176.117 0.086 0.000 1.197 86 I CA 0.783 62.098 61.300 0.025 0.000 1.432 86 I CB 0.559 38.556 38.000 -0.006 0.000 1.359 86 I HN 0.700 nan 8.210 nan 0.000 0.571 87 G N 6.593 115.434 108.800 0.069 0.000 2.462 87 G HA2 0.494 4.417 3.960 -0.062 0.000 0.319 87 G HA3 0.494 4.417 3.960 -0.062 0.000 0.319 87 G C -1.278 173.664 174.900 0.070 0.000 1.171 87 G CA -0.770 44.377 45.100 0.078 0.000 0.920 87 G HN 0.619 nan 8.290 nan 0.000 0.499 88 L N 1.178 122.441 121.223 0.066 0.000 2.255 88 L HA 0.389 4.692 4.340 -0.062 0.000 0.289 88 L C 0.863 177.769 176.870 0.060 0.000 1.046 88 L CA -0.581 54.294 54.840 0.058 0.000 0.816 88 L CB 1.373 43.460 42.059 0.048 0.000 1.197 88 L HN 0.422 nan 8.230 nan 0.000 0.427 89 L N 4.439 125.702 121.223 0.067 0.000 2.162 89 L HA 0.345 4.648 4.340 -0.062 0.000 0.205 89 L C 0.190 177.128 176.870 0.114 0.000 1.086 89 L CA 0.926 55.815 54.840 0.082 0.000 0.778 89 L CB -0.364 41.747 42.059 0.086 0.000 0.928 89 L HN 0.817 nan 8.230 nan 0.000 0.446 90 N N -2.226 116.553 118.700 0.133 0.000 2.859 90 N HA 0.398 5.101 4.740 -0.062 0.000 0.250 90 N C -1.939 173.675 175.510 0.173 0.000 1.341 90 N CA -0.154 53.011 53.050 0.192 0.000 0.881 90 N CB 1.893 40.576 38.487 0.327 0.000 1.516 90 N HN -0.221 nan 8.380 nan 0.000 0.503 91 V N 2.368 122.405 119.914 0.205 0.000 2.932 91 V HA 0.914 4.997 4.120 -0.062 0.000 0.307 91 V C -1.728 174.531 176.094 0.275 0.000 1.147 91 V CA -0.506 61.872 62.300 0.129 0.000 0.951 91 V CB 1.230 33.083 31.823 0.050 0.000 1.031 91 V HN 0.647 nan 8.190 nan 0.000 0.426 92 F N 2.267 122.336 119.950 0.197 0.000 2.713 92 F HA 0.845 5.335 4.527 -0.062 0.000 0.311 92 F C -0.846 175.141 175.800 0.312 0.000 1.141 92 F CA -0.596 57.546 58.000 0.236 0.000 0.939 92 F CB 1.730 40.906 39.000 0.293 0.000 1.325 92 F HN 0.542 nan 8.300 nan 0.000 0.453 93 T N 1.619 116.486 114.554 0.522 0.000 2.841 93 T HA 0.540 4.853 4.350 -0.062 0.000 0.283 93 T C -2.269 172.634 174.700 0.338 0.000 1.000 93 T CA -2.057 60.328 62.100 0.474 0.000 0.977 93 T CB 1.767 70.935 68.868 0.499 0.000 0.979 93 T HN 0.556 nan 8.240 nan 0.000 0.446 94 P HA 0.106 nan 4.420 nan 0.000 0.241 94 P C -0.020 177.076 177.300 -0.340 0.000 1.191 94 P CA 0.313 62.959 63.100 -0.758 0.000 0.771 94 P CB 0.236 31.507 31.700 -0.715 0.000 0.929 95 Q N -0.379 119.433 119.800 0.021 0.000 2.259 95 Q HA 0.179 4.482 4.340 -0.062 0.000 0.246 95 Q C 1.224 177.320 176.000 0.161 0.000 0.920 95 Q CA 0.056 55.920 55.803 0.102 0.000 0.895 95 Q CB 0.908 29.768 28.738 0.204 0.000 1.220 95 Q HN -0.252 nan 8.270 nan 0.000 0.439 96 K N -0.348 120.122 120.400 0.116 0.000 2.367 96 K HA 0.213 4.496 4.320 -0.062 0.000 0.194 96 K C 0.148 176.831 176.600 0.138 0.000 1.027 96 K CA 0.591 56.953 56.287 0.126 0.000 1.075 96 K CB 0.233 32.782 32.500 0.082 0.000 0.845 96 K HN 0.801 nan 8.250 nan 0.000 0.529 97 S N -1.292 114.461 115.700 0.087 0.000 2.615 97 S HA 0.405 4.838 4.470 -0.062 0.000 0.269 97 S C 0.397 174.762 174.600 -0.393 0.000 1.161 97 S CA -0.748 57.425 58.200 -0.045 0.000 0.817 97 S CB 0.953 64.130 63.200 -0.039 0.000 1.131 97 S HN -0.025 nan 8.310 nan 0.000 0.467 98 L N 1.739 122.541 121.223 -0.702 0.000 2.042 98 L HA -0.052 4.251 4.340 -0.062 0.000 0.210 98 L C 2.523 179.182 176.870 -0.352 0.000 1.076 98 L CA 2.722 57.042 54.840 -0.867 0.000 0.749 98 L CB -1.193 40.511 42.059 -0.592 0.000 0.893 98 L HN 0.971 nan 8.230 nan 0.000 0.432 99 E N -1.181 118.894 120.200 -0.209 0.000 2.150 99 E HA -0.234 4.079 4.350 -0.062 0.000 0.193 99 E C 1.654 178.215 176.600 -0.066 0.000 0.985 99 E CA 1.518 57.849 56.400 -0.116 0.000 0.814 99 E CB -0.469 29.184 29.700 -0.079 0.000 0.752 99 E HN 0.679 nan 8.360 nan 0.000 0.466 100 E N 0.275 120.448 120.200 -0.044 0.000 2.385 100 E HA 0.022 4.335 4.350 -0.062 0.000 0.194 100 E C -0.099 176.544 176.600 0.071 0.000 1.013 100 E CA -0.404 56.003 56.400 0.010 0.000 0.866 100 E CB -0.021 29.692 29.700 0.021 0.000 0.832 100 E HN 0.151 nan 8.360 nan 0.000 0.500 101 F N 2.310 122.190 119.950 -0.116 0.000 2.612 101 F HA -0.129 4.361 4.527 -0.062 0.000 0.389 101 F C 0.864 176.750 175.800 0.143 0.000 1.055 101 F CA 0.862 58.851 58.000 -0.019 0.000 1.232 101 F CB 0.405 39.303 39.000 -0.170 0.000 1.044 101 F HN -0.103 nan 8.300 nan 0.000 0.560 102 Q N 2.187 121.810 119.800 -0.294 0.000 2.589 102 Q HA 0.164 4.467 4.340 -0.062 0.000 0.216 102 Q C -0.721 174.955 176.000 -0.540 0.000 0.774 102 Q CA -0.107 55.506 55.803 -0.316 0.000 0.909 102 Q CB 0.641 29.295 28.738 -0.140 0.000 1.283 102 Q HN 0.541 nan 8.270 nan 0.000 0.597 103 D N 0.478 120.683 120.400 -0.325 0.000 2.340 103 D HA 0.444 5.047 4.640 -0.062 0.000 0.240 103 D C -0.961 175.285 176.300 -0.090 0.000 1.001 103 D CA -0.397 53.414 54.000 -0.314 0.000 0.888 103 D CB 2.875 43.468 40.800 -0.345 0.000 1.310 103 D HN -0.139 nan 8.370 nan 0.000 0.474 104 V N 1.646 121.411 119.914 -0.247 0.000 2.495 104 V HA 0.327 4.410 4.120 -0.062 0.000 0.298 104 V C -1.135 174.657 176.094 -0.503 0.000 1.031 104 V CA -0.740 61.485 62.300 -0.125 0.000 0.871 104 V CB 1.200 33.032 31.823 0.014 0.000 0.988 104 V HN 0.403 nan 8.190 nan 0.000 0.432 105 Y N 4.347 124.356 120.300 -0.485 0.000 2.328 105 Y HA 0.629 5.142 4.550 -0.062 0.000 0.337 105 Y C 0.092 175.678 175.900 -0.523 0.000 0.966 105 Y CA -0.623 57.077 58.100 -0.668 0.000 1.136 105 Y CB 1.635 39.334 38.460 -1.267 0.000 1.170 105 Y HN 0.444 nan 8.280 nan 0.000 0.470 106 I N 4.500 124.963 120.570 -0.180 0.000 2.339 106 I HA 0.393 4.526 4.170 -0.062 0.000 0.290 106 I C -0.896 175.192 176.117 -0.048 0.000 0.994 106 I CA -0.876 60.370 61.300 -0.089 0.000 1.191 106 I CB 1.163 39.128 38.000 -0.060 0.000 1.343 106 I HN 0.252 nan 8.210 nan 0.000 0.458 107 V N 7.611 127.516 119.914 -0.015 0.000 2.417 107 V HA 0.541 4.624 4.120 -0.062 0.000 0.291 107 V C 0.040 176.146 176.094 0.020 0.000 1.024 107 V CA -0.396 61.892 62.300 -0.021 0.000 0.861 107 V CB 1.539 33.341 31.823 -0.034 0.000 0.985 107 V HN 0.694 nan 8.190 nan 0.000 0.436 108 M N 2.914 122.522 119.600 0.013 0.000 2.631 108 M HA 0.474 4.917 4.480 -0.062 0.000 0.288 108 M C -0.282 176.035 176.300 0.029 0.000 1.260 108 M CA -0.702 54.615 55.300 0.028 0.000 0.842 108 M CB 2.461 35.074 32.600 0.022 0.000 1.743 108 M HN 0.799 nan 8.290 nan 0.000 0.461 109 E N 1.273 121.492 120.200 0.032 0.000 2.413 109 E HA 0.271 4.584 4.350 -0.062 0.000 0.263 109 E C -1.157 175.458 176.600 0.025 0.000 1.015 109 E CA -0.575 55.844 56.400 0.032 0.000 0.916 109 E CB 0.858 30.576 29.700 0.029 0.000 0.947 109 E HN 0.492 nan 8.360 nan 0.000 0.440 110 L N 4.217 125.460 121.223 0.032 0.000 2.319 110 L HA 0.209 4.512 4.340 -0.062 0.000 0.280 110 L C -0.411 176.471 176.870 0.021 0.000 1.099 110 L CA -0.021 54.836 54.840 0.028 0.000 0.828 110 L CB 0.831 42.915 42.059 0.042 0.000 1.150 110 L HN 0.685 nan 8.230 nan 0.000 0.442 111 M N 2.734 122.341 119.600 0.011 0.000 2.527 111 M HA 0.282 4.725 4.480 -0.062 0.000 0.283 111 M C 0.511 176.815 176.300 0.006 0.000 1.188 111 M CA -0.383 54.920 55.300 0.004 0.000 0.941 111 M CB 0.760 33.355 32.600 -0.009 0.000 1.498 111 M HN 0.510 nan 8.290 nan 0.000 0.510 112 D N -0.073 120.329 120.400 0.002 0.000 2.301 112 D HA 0.372 4.975 4.640 -0.062 0.000 0.206 112 D C 0.116 176.417 176.300 0.000 0.000 0.979 112 D CA 0.617 54.620 54.000 0.004 0.000 0.874 112 D CB 0.695 41.498 40.800 0.005 0.000 0.968 112 D HN 0.565 nan 8.370 nan 0.000 0.510 113 A N 0.424 123.241 122.820 -0.005 0.000 2.586 113 A HA 0.487 4.770 4.320 -0.062 0.000 0.290 113 A C -1.264 176.311 177.584 -0.016 0.000 1.086 113 A CA -0.845 51.188 52.037 -0.007 0.000 0.665 113 A CB 1.084 20.081 19.000 -0.005 0.000 1.279 113 A HN 0.097 nan 8.150 nan 0.000 0.423 114 N N -0.687 118.003 118.700 -0.016 0.000 2.485 114 N HA 0.460 5.163 4.740 -0.062 0.000 0.280 114 N C 0.331 175.824 175.510 -0.029 0.000 1.205 114 N CA -0.743 52.291 53.050 -0.027 0.000 0.959 114 N CB 0.457 38.929 38.487 -0.025 0.000 1.206 114 N HN 0.459 nan 8.380 nan 0.000 0.545 115 L N 0.296 121.491 121.223 -0.046 0.000 2.191 115 L HA 0.001 4.304 4.340 -0.062 0.000 0.212 115 L C 1.726 178.583 176.870 -0.023 0.000 1.103 115 L CA 1.158 55.971 54.840 -0.046 0.000 0.769 115 L CB -0.618 41.394 42.059 -0.079 0.000 0.908 115 L HN 0.773 nan 8.230 nan 0.000 0.438 116 C N -1.303 117.987 119.300 -0.017 0.000 2.401 116 C HA -0.215 4.208 4.460 -0.062 0.000 0.276 116 C C 2.769 177.770 174.990 0.019 0.000 1.233 116 C CA 1.031 60.055 59.018 0.011 0.000 1.753 116 C CB -0.900 26.852 27.740 0.019 0.000 2.029 116 C HN 0.616 nan 8.230 nan 0.000 0.478 117 Q N 0.967 120.772 119.800 0.009 0.000 2.079 117 Q HA -0.101 4.202 4.340 -0.062 0.000 0.200 117 Q C 2.089 178.098 176.000 0.014 0.000 0.974 117 Q CA 1.867 57.675 55.803 0.009 0.000 0.840 117 Q CB -0.436 28.304 28.738 0.003 0.000 0.898 117 Q HN 0.484 nan 8.270 nan 0.000 0.430 118 V N 0.509 120.429 119.914 0.011 0.000 2.407 118 V HA -0.240 3.843 4.120 -0.062 0.000 0.248 118 V C 2.218 178.341 176.094 0.048 0.000 1.055 118 V CA 1.713 64.024 62.300 0.020 0.000 1.049 118 V CB -0.542 31.284 31.823 0.006 0.000 0.662 118 V HN 0.403 nan 8.190 nan 0.000 0.455 119 I N -0.205 120.396 120.570 0.052 0.000 2.423 119 I HA -0.289 3.844 4.170 -0.062 0.000 0.254 119 I C 2.279 178.505 176.117 0.182 0.000 1.151 119 I CA 1.429 62.787 61.300 0.097 0.000 1.421 119 I CB -0.243 37.797 38.000 0.066 0.000 1.079 119 I HN 0.424 nan 8.210 nan 0.000 0.431 120 Q N -0.144 119.708 119.800 0.086 0.000 2.365 120 Q HA 0.168 4.471 4.340 -0.062 0.000 0.203 120 Q C 0.072 176.037 176.000 -0.058 0.000 0.929 120 Q CA 0.267 56.083 55.803 0.021 0.000 0.948 120 Q CB 0.304 29.042 28.738 -0.001 0.000 1.043 120 Q HN 0.476 nan 8.270 nan 0.000 0.505 121 M N 0.243 119.842 119.600 -0.001 0.000 2.602 121 M HA 0.265 4.708 4.480 -0.062 0.000 0.312 121 M C -0.611 175.708 176.300 0.030 0.000 1.181 121 M CA -0.535 54.745 55.300 -0.032 0.000 0.910 121 M CB 2.402 35.006 32.600 0.006 0.000 1.723 121 M HN -0.094 nan 8.290 nan 0.000 0.459 122 E N 2.421 122.609 120.200 -0.020 0.000 2.316 122 E HA 0.391 4.704 4.350 -0.062 0.000 0.275 122 E C -1.324 175.315 176.600 0.065 0.000 1.029 122 E CA -0.050 56.389 56.400 0.065 0.000 0.871 122 E CB 0.912 30.617 29.700 0.008 0.000 1.022 122 E HN 0.437 nan 8.360 nan 0.000 0.418 123 L N 3.459 124.730 121.223 0.079 0.000 2.362 123 L HA 0.248 4.551 4.340 -0.062 0.000 0.275 123 L C -0.034 176.858 176.870 0.036 0.000 0.998 123 L CA -1.216 53.661 54.840 0.061 0.000 0.820 123 L CB 1.487 43.590 42.059 0.073 0.000 1.270 123 L HN 0.582 nan 8.230 nan 0.000 0.415 124 D N -0.130 120.298 120.400 0.047 0.000 2.371 124 D HA -0.023 4.580 4.640 -0.062 0.000 0.242 124 D C 0.994 177.348 176.300 0.089 0.000 1.218 124 D CA -0.088 53.934 54.000 0.036 0.000 0.945 124 D CB 0.562 41.414 40.800 0.087 0.000 1.137 124 D HN 0.389 nan 8.370 nan 0.000 0.464 125 H N -0.256 118.963 119.070 0.249 0.000 2.387 125 H HA -0.092 4.432 4.556 -0.053 0.000 0.299 125 H C 1.574 177.025 175.328 0.205 0.000 1.090 125 H CA 1.297 57.512 56.048 0.279 0.000 1.332 125 H CB 0.202 30.139 29.762 0.292 0.000 1.386 125 H HN 0.535 nan 8.280 nan 0.000 0.516 126 E N 0.973 121.377 120.200 0.341 0.000 2.038 126 E HA -0.145 4.168 4.350 -0.062 0.000 0.195 126 E C 2.410 179.216 176.600 0.343 0.000 1.000 126 E CA 0.752 57.385 56.400 0.389 0.000 0.803 126 E CB -0.115 29.772 29.700 0.311 0.000 0.750 126 E HN 0.478 nan 8.360 nan 0.000 0.448 127 R N 0.047 120.674 120.500 0.212 0.000 2.062 127 R HA 0.007 4.310 4.340 -0.062 0.000 0.229 127 R C 2.508 178.888 176.300 0.134 0.000 1.128 127 R CA 1.210 57.395 56.100 0.142 0.000 0.960 127 R CB -0.338 30.023 30.300 0.102 0.000 0.855 127 R HN 0.171 nan 8.270 nan 0.000 0.432 128 M N 1.073 120.774 119.600 0.168 0.000 2.065 128 M HA -0.216 4.227 4.480 -0.062 0.000 0.259 128 M C 2.267 178.685 176.300 0.197 0.000 1.069 128 M CA 2.407 57.821 55.300 0.189 0.000 1.110 128 M CB -0.120 32.648 32.600 0.280 0.000 1.328 128 M HN 0.184 nan 8.290 nan 0.000 0.405 129 S N -0.693 115.115 115.700 0.180 0.000 2.382 129 S HA -0.219 4.214 4.470 -0.062 0.000 0.228 129 S C 1.887 176.588 174.600 0.168 0.000 1.027 129 S CA 1.195 59.456 58.200 0.102 0.000 0.991 129 S CB -1.140 61.954 63.200 -0.177 0.000 0.823 129 S HN 0.701 nan 8.310 nan 0.000 0.469 130 Y N 2.414 122.593 120.300 -0.200 0.000 2.200 130 Y HA 0.138 4.649 4.550 -0.064 0.000 0.290 130 Y C 1.986 177.721 175.900 -0.275 0.000 1.137 130 Y CA 0.792 58.451 58.100 -0.734 0.000 1.163 130 Y CB -0.589 37.198 38.460 -1.120 0.000 0.988 130 Y HN 0.219 nan 8.280 nan 0.000 0.518 131 L N -0.775 120.318 121.223 -0.217 0.000 2.012 131 L HA -0.273 4.030 4.340 -0.062 0.000 0.210 131 L C 2.457 179.231 176.870 -0.160 0.000 1.073 131 L CA 1.452 56.157 54.840 -0.226 0.000 0.748 131 L CB -0.752 41.250 42.059 -0.096 0.000 0.891 131 L HN 0.238 nan 8.230 nan 0.000 0.431 132 L N -1.623 119.582 121.223 -0.031 0.000 2.046 132 L HA -0.270 4.033 4.340 -0.062 0.000 0.208 132 L C 2.646 179.532 176.870 0.026 0.000 1.077 132 L CA 1.304 56.158 54.840 0.023 0.000 0.747 132 L CB -0.784 41.354 42.059 0.131 0.000 0.896 132 L HN 0.197 nan 8.230 nan 0.000 0.432 133 Y N 1.072 121.340 120.300 -0.052 0.000 2.114 133 Y HA -0.351 4.163 4.550 -0.060 0.000 0.282 133 Y C 2.652 178.480 175.900 -0.120 0.000 1.165 133 Y CA 1.871 59.959 58.100 -0.020 0.000 1.148 133 Y CB -0.368 38.119 38.460 0.044 0.000 0.972 133 Y HN 0.200 nan 8.280 nan 0.000 0.504 134 Q N -0.519 119.053 119.800 -0.381 0.000 2.084 134 Q HA -0.204 4.099 4.340 -0.062 0.000 0.202 134 Q C 2.375 178.181 176.000 -0.323 0.000 0.978 134 Q CA 2.001 57.533 55.803 -0.453 0.000 0.844 134 Q CB -0.222 28.233 28.738 -0.472 0.000 0.898 134 Q HN 0.570 nan 8.270 nan 0.000 0.426 135 M N 0.258 119.713 119.600 -0.242 0.000 2.108 135 M HA -0.214 4.229 4.480 -0.062 0.000 0.261 135 M C 2.132 178.315 176.300 -0.194 0.000 1.066 135 M CA 1.492 56.676 55.300 -0.193 0.000 1.107 135 M CB -0.361 32.152 32.600 -0.145 0.000 1.356 135 M HN 0.220 nan 8.290 nan 0.000 0.406 136 L N -0.858 120.257 121.223 -0.181 0.000 2.046 136 L HA -0.232 4.071 4.340 -0.062 0.000 0.208 136 L C 2.644 179.381 176.870 -0.221 0.000 1.077 136 L CA 0.993 55.744 54.840 -0.149 0.000 0.747 136 L CB -0.721 41.303 42.059 -0.058 0.000 0.896 136 L HN 0.443 nan 8.230 nan 0.000 0.432 137 C N 0.010 119.101 119.300 -0.348 0.000 2.432 137 C HA -0.116 4.307 4.460 -0.062 0.000 0.277 137 C C 2.932 177.719 174.990 -0.339 0.000 1.249 137 C CA 0.935 59.749 59.018 -0.339 0.000 1.725 137 C CB -1.551 25.947 27.740 -0.404 0.000 2.028 137 C HN 0.710 nan 8.230 nan 0.000 0.477 138 G N 0.563 109.178 108.800 -0.309 0.000 2.421 138 G HA2 -0.153 3.770 3.960 -0.062 0.000 0.216 138 G HA3 -0.153 3.770 3.960 -0.062 0.000 0.216 138 G C 1.427 176.176 174.900 -0.251 0.000 1.171 138 G CA 0.739 45.657 45.100 -0.303 0.000 0.775 138 G HN 0.378 nan 8.290 nan 0.000 0.543 139 I N 1.266 121.680 120.570 -0.259 0.000 2.179 139 I HA -0.130 4.003 4.170 -0.062 0.000 0.242 139 I C 2.579 178.356 176.117 -0.568 0.000 1.088 139 I CA 1.577 62.662 61.300 -0.358 0.000 1.357 139 I CB -0.863 36.955 38.000 -0.303 0.000 1.051 139 I HN 0.272 nan 8.210 nan 0.000 0.409 140 K N 0.004 120.188 120.400 -0.360 0.000 2.097 140 K HA -0.271 4.012 4.320 -0.062 0.000 0.206 140 K C 2.307 178.847 176.600 -0.100 0.000 1.049 140 K CA 1.639 57.806 56.287 -0.200 0.000 0.933 140 K CB -0.228 32.243 32.500 -0.049 0.000 0.717 140 K HN 0.256 nan 8.250 nan 0.000 0.442 141 H N 0.574 119.492 119.070 -0.254 0.000 2.353 141 H HA -0.036 4.483 4.556 -0.062 0.000 0.300 141 H C 1.834 177.111 175.328 -0.085 0.000 1.090 141 H CA 1.938 57.861 56.048 -0.209 0.000 1.327 141 H CB -0.091 29.387 29.762 -0.473 0.000 1.383 141 H HN 0.133 nan 8.280 nan 0.000 0.508 142 L N -0.775 120.415 121.223 -0.056 0.000 2.017 142 L HA -0.236 4.067 4.340 -0.062 0.000 0.208 142 L C 2.368 179.298 176.870 0.100 0.000 1.073 142 L CA 1.777 56.635 54.840 0.030 0.000 0.745 142 L CB -0.682 41.440 42.059 0.104 0.000 0.894 142 L HN 0.526 nan 8.230 nan 0.000 0.432 143 H N -0.780 118.306 119.070 0.026 0.000 2.387 143 H HA -0.171 4.347 4.556 -0.063 0.000 0.299 143 H C 2.549 177.876 175.328 -0.001 0.000 1.099 143 H CA 1.259 57.327 56.048 0.034 0.000 1.315 143 H CB 0.029 29.822 29.762 0.050 0.000 1.380 143 H HN 0.432 nan 8.280 nan 0.000 0.513 144 S N 0.588 116.334 115.700 0.076 0.000 2.447 144 S HA -0.039 4.394 4.470 -0.062 0.000 0.233 144 S C 2.058 176.633 174.600 -0.042 0.000 1.006 144 S CA 0.648 58.846 58.200 -0.003 0.000 0.957 144 S CB 0.024 63.185 63.200 -0.064 0.000 0.773 144 S HN 0.433 nan 8.310 nan 0.000 0.507 145 A N 0.326 123.111 122.820 -0.057 0.000 2.275 145 A HA 0.609 4.892 4.320 -0.062 0.000 0.212 145 A C 1.621 179.210 177.584 0.008 0.000 1.201 145 A CA 0.386 52.396 52.037 -0.044 0.000 0.843 145 A CB -0.895 18.063 19.000 -0.071 0.000 0.873 145 A HN 1.536 nan 8.150 nan 0.000 0.492 146 G N -0.584 108.241 108.800 0.042 0.000 2.137 146 G HA2 -0.169 3.754 3.960 -0.062 0.000 0.237 146 G HA3 -0.169 3.754 3.960 -0.062 0.000 0.237 146 G C -0.129 174.822 174.900 0.085 0.000 1.002 146 G CA 0.189 45.322 45.100 0.054 0.000 0.702 146 G HN 0.332 nan 8.290 nan 0.000 0.515 147 I N 1.284 121.927 120.570 0.122 0.000 2.328 147 I HA 0.435 4.568 4.170 -0.062 0.000 0.287 147 I C 0.524 176.800 176.117 0.265 0.000 1.012 147 I CA -1.085 60.310 61.300 0.159 0.000 1.195 147 I CB 1.008 39.094 38.000 0.144 0.000 1.350 147 I HN 0.030 nan 8.210 nan 0.000 0.464 148 I N 5.870 126.585 120.570 0.242 0.000 2.312 148 I HA 0.172 4.305 4.170 -0.062 0.000 0.290 148 I C 1.586 177.850 176.117 0.244 0.000 1.008 148 I CA -0.484 60.990 61.300 0.289 0.000 1.226 148 I CB 1.270 39.417 38.000 0.245 0.000 1.371 148 I HN 0.543 nan 8.210 nan 0.000 0.468 149 H N 7.180 126.364 119.070 0.190 0.000 2.256 149 H HA -0.051 4.468 4.556 -0.061 0.000 0.299 149 H C 1.295 176.655 175.328 0.053 0.000 1.071 149 H CA 2.120 58.238 56.048 0.116 0.000 1.280 149 H CB 0.402 30.215 29.762 0.086 0.000 1.370 149 H HN 0.608 nan 8.280 nan 0.000 0.490 150 R N -1.047 119.613 120.500 0.266 0.000 3.749 150 R HA -0.184 4.119 4.340 -0.062 0.000 0.476 150 R C -0.296 176.118 176.300 0.191 0.000 0.814 150 R CA 1.370 57.532 56.100 0.103 0.000 1.494 150 R CB -1.399 28.828 30.300 -0.122 0.000 2.164 150 R HN 0.353 nan 8.270 nan 0.000 0.473 151 D N 0.357 120.992 120.400 0.391 0.000 2.908 151 D HA 0.181 4.784 4.640 -0.062 0.000 0.361 151 D C -0.957 175.464 176.300 0.201 0.000 1.416 151 D CA -0.373 53.801 54.000 0.290 0.000 0.796 151 D CB 0.345 41.279 40.800 0.223 0.000 1.185 151 D HN 0.026 nan 8.370 nan 0.000 0.451 152 L N 2.080 123.255 121.223 -0.079 0.000 2.455 152 L HA 0.288 4.591 4.340 -0.062 0.000 0.272 152 L C 0.013 176.772 176.870 -0.184 0.000 1.174 152 L CA 0.668 55.291 54.840 -0.362 0.000 0.869 152 L CB 0.100 41.903 42.059 -0.428 0.000 1.130 152 L HN 0.144 nan 8.230 nan 0.000 0.474 153 K N 3.358 123.597 120.400 -0.268 0.000 2.551 153 K HA 0.516 4.799 4.320 -0.062 0.000 0.269 153 K C -2.767 173.589 176.600 -0.406 0.000 0.949 153 K CA -1.652 54.342 56.287 -0.489 0.000 0.849 153 K CB 1.362 33.677 32.500 -0.310 0.000 1.411 153 K HN 0.089 nan 8.250 nan 0.000 0.432 154 P HA -0.224 nan 4.420 nan 0.000 0.218 154 P C 1.218 178.430 177.300 -0.147 0.000 1.148 154 P CA 1.781 64.723 63.100 -0.262 0.000 0.822 154 P CB 0.103 31.678 31.700 -0.209 0.000 0.784 155 S N -1.938 113.692 115.700 -0.115 0.000 2.474 155 S HA -0.051 4.382 4.470 -0.062 0.000 0.235 155 S C 1.456 176.028 174.600 -0.047 0.000 0.997 155 S CA 0.871 59.044 58.200 -0.045 0.000 0.949 155 S CB -0.894 62.307 63.200 0.002 0.000 0.766 155 S HN 0.078 nan 8.310 nan 0.000 0.517 156 N N 0.826 119.480 118.700 -0.077 0.000 2.238 156 N HA 0.427 5.130 4.740 -0.062 0.000 0.222 156 N C -0.813 174.635 175.510 -0.103 0.000 1.133 156 N CA 0.045 53.053 53.050 -0.071 0.000 0.854 156 N CB 0.526 38.985 38.487 -0.047 0.000 1.041 156 N HN 0.488 nan 8.380 nan 0.000 0.510 157 I N 0.978 121.482 120.570 -0.110 0.000 2.436 157 I HA 0.326 4.459 4.170 -0.062 0.000 0.289 157 I C -0.269 175.796 176.117 -0.087 0.000 1.010 157 I CA -1.109 60.121 61.300 -0.116 0.000 1.098 157 I CB 2.081 39.996 38.000 -0.142 0.000 1.266 157 I HN -0.277 nan 8.210 nan 0.000 0.434 158 V N 4.697 124.564 119.914 -0.079 0.000 2.864 158 V HA 0.885 4.968 4.120 -0.062 0.000 0.314 158 V C -0.370 175.688 176.094 -0.060 0.000 1.073 158 V CA -0.745 61.520 62.300 -0.058 0.000 0.956 158 V CB 1.805 33.603 31.823 -0.042 0.000 1.023 158 V HN 0.544 nan 8.190 nan 0.000 0.435 159 V N -0.341 119.547 119.914 -0.044 0.000 3.078 159 V HA 0.726 4.809 4.120 -0.062 0.000 0.311 159 V C -0.575 175.506 176.094 -0.021 0.000 1.138 159 V CA -0.903 61.372 62.300 -0.042 0.000 1.007 159 V CB 1.876 33.675 31.823 -0.041 0.000 1.045 159 V HN 1.022 nan 8.190 nan 0.000 0.432 160 K N 0.893 121.285 120.400 -0.014 0.000 2.168 160 K HA 0.484 4.767 4.320 -0.062 0.000 0.239 160 K C 1.272 177.876 176.600 0.007 0.000 0.999 160 K CA 0.010 56.297 56.287 0.000 0.000 0.900 160 K CB 1.843 34.347 32.500 0.006 0.000 1.111 160 K HN 0.948 nan 8.250 nan 0.000 0.452 161 S N -0.065 115.642 115.700 0.011 0.000 2.469 161 S HA -0.151 4.282 4.470 -0.062 0.000 0.238 161 S C 1.008 175.619 174.600 0.018 0.000 0.998 161 S CA 1.484 59.691 58.200 0.013 0.000 0.957 161 S CB -0.364 62.843 63.200 0.012 0.000 0.764 161 S HN 0.744 nan 8.310 nan 0.000 0.514 162 D N -0.297 120.116 120.400 0.023 0.000 2.328 162 D HA 0.116 4.719 4.640 -0.062 0.000 0.226 162 D C 0.932 177.267 176.300 0.059 0.000 1.066 162 D CA 0.083 54.101 54.000 0.030 0.000 0.861 162 D CB -0.695 40.121 40.800 0.026 0.000 0.912 162 D HN 0.431 nan 8.370 nan 0.000 0.521 163 C N 0.047 119.382 119.300 0.057 0.000 4.912 163 C HA -0.190 4.233 4.460 -0.062 0.000 0.241 163 C C 0.774 175.801 174.990 0.061 0.000 1.248 163 C CA 1.031 60.099 59.018 0.083 0.000 1.473 163 C CB -2.839 24.996 27.740 0.158 0.000 1.735 163 C HN 0.676 nan 8.230 nan 0.000 0.666 164 T N -0.144 114.440 114.554 0.049 0.000 2.918 164 T HA 0.494 4.807 4.350 -0.062 0.000 0.302 164 T C -0.468 174.178 174.700 -0.091 0.000 1.045 164 T CA 0.107 62.193 62.100 -0.023 0.000 1.114 164 T CB 1.911 70.787 68.868 0.015 0.000 0.965 164 T HN 1.179 nan 8.240 nan 0.000 0.540 165 L N 0.932 122.065 121.223 -0.150 0.000 2.422 165 L HA 0.726 5.029 4.340 -0.062 0.000 0.264 165 L C -1.179 175.618 176.870 -0.122 0.000 0.984 165 L CA -0.876 53.876 54.840 -0.146 0.000 0.819 165 L CB 1.933 43.868 42.059 -0.207 0.000 1.330 165 L HN 0.763 nan 8.230 nan 0.000 0.410 166 K N 5.212 125.552 120.400 -0.100 0.000 2.468 166 K HA 0.531 4.814 4.320 -0.062 0.000 0.252 166 K C -1.365 175.170 176.600 -0.108 0.000 0.932 166 K CA -0.633 55.602 56.287 -0.087 0.000 0.794 166 K CB 2.682 35.148 32.500 -0.057 0.000 1.241 166 K HN 0.484 nan 8.250 nan 0.000 0.428 167 I N 3.824 124.318 120.570 -0.128 0.000 2.395 167 I HA 0.070 4.203 4.170 -0.062 0.000 0.289 167 I C 1.141 177.138 176.117 -0.200 0.000 1.023 167 I CA -0.200 61.000 61.300 -0.167 0.000 1.350 167 I CB 0.756 38.643 38.000 -0.188 0.000 1.409 167 I HN 0.520 nan 8.210 nan 0.000 0.507 168 L N 4.004 125.113 121.223 -0.190 0.000 2.463 168 L HA 0.118 4.422 4.340 -0.062 0.000 0.219 168 L C 0.428 177.123 176.870 -0.292 0.000 1.088 168 L CA 0.319 55.049 54.840 -0.184 0.000 0.849 168 L CB -0.222 41.778 42.059 -0.098 0.000 1.012 168 L HN 0.718 nan 8.230 nan 0.000 0.468 169 D N -1.856 118.341 120.400 -0.338 0.000 2.585 169 D HA 0.193 4.796 4.640 -0.062 0.000 0.254 169 D C -0.348 175.570 176.300 -0.636 0.000 1.067 169 D CA -0.561 53.225 54.000 -0.356 0.000 1.090 169 D CB 1.466 42.231 40.800 -0.060 0.000 1.408 169 D HN -0.113 nan 8.370 nan 0.000 0.554 170 F N -0.637 119.220 119.950 -0.155 0.000 2.724 170 F HA 0.485 4.975 4.527 -0.062 0.000 0.310 170 F C 1.490 176.889 175.800 -0.668 0.000 1.107 170 F CA 0.305 58.110 58.000 -0.325 0.000 1.218 170 F CB 0.928 39.852 39.000 -0.126 0.000 1.042 170 F HN 0.808 nan 8.300 nan 0.000 0.540 171 G N 1.014 109.372 108.800 -0.736 0.000 2.512 171 G HA2 -0.255 3.668 3.960 -0.062 0.000 0.240 171 G HA3 -0.255 3.668 3.960 -0.062 0.000 0.240 171 G C -0.200 174.611 174.900 -0.149 0.000 1.246 171 G CA -0.469 44.281 45.100 -0.584 0.000 0.919 171 G HN 0.127 nan 8.290 nan 0.000 0.577 180 F N 4.163 124.082 119.950 -0.053 0.000 2.578 180 F HA 0.681 5.171 4.527 -0.062 0.000 0.376 180 F C -0.081 175.678 175.800 -0.068 0.000 1.085 180 F CA 0.416 58.386 58.000 -0.050 0.000 1.260 180 F CB 0.286 39.267 39.000 -0.033 0.000 1.095 180 F HN 0.287 nan 8.300 nan 0.000 0.573 181 M N 6.683 125.723 119.600 -0.934 0.000 2.550 181 M HA 0.304 4.747 4.480 -0.062 0.000 0.292 181 M C -0.475 175.259 176.300 -0.945 0.000 1.221 181 M CA -0.919 53.898 55.300 -0.805 0.000 0.873 181 M CB 2.333 34.669 32.600 -0.440 0.000 1.727 181 M HN 0.399 nan 8.290 nan 0.000 0.459 182 M N 2.132 121.388 119.600 -0.574 0.000 3.607 182 M HA 0.218 4.661 4.480 -0.062 0.000 0.206 182 M C -0.762 175.438 176.300 -0.167 0.000 1.314 182 M CA 0.376 55.479 55.300 -0.327 0.000 1.526 182 M CB -1.296 31.220 32.600 -0.139 0.000 1.101 182 M HN 0.576 nan 8.290 nan 0.000 0.539 183 T N 0.596 115.052 114.554 -0.162 0.000 2.893 183 T HA 0.459 4.772 4.350 -0.062 0.000 0.291 183 T C -1.278 173.413 174.700 -0.015 0.000 1.028 183 T CA -0.802 61.263 62.100 -0.057 0.000 0.995 183 T CB 2.063 70.917 68.868 -0.024 0.000 1.051 183 T HN 0.250 nan 8.240 nan 0.000 0.470 184 P HA -0.028 nan 4.420 nan 0.000 0.230 184 P C 0.058 177.381 177.300 0.038 0.000 1.158 184 P CA 0.220 63.333 63.100 0.021 0.000 0.769 184 P CB -0.047 31.666 31.700 0.022 0.000 0.807 185 Y N 1.284 121.554 120.300 -0.048 0.000 2.620 185 Y HA 0.154 4.666 4.550 -0.062 0.000 0.330 185 Y C 0.218 176.086 175.900 -0.054 0.000 1.186 185 Y CA 0.084 58.157 58.100 -0.044 0.000 1.467 185 Y CB 0.553 38.987 38.460 -0.042 0.000 1.262 185 Y HN -0.265 nan 8.280 nan 0.000 0.550 186 V N 8.093 127.720 119.914 -0.478 0.000 2.384 186 V HA 0.429 4.512 4.120 -0.062 0.000 0.287 186 V C -0.999 174.850 176.094 -0.408 0.000 1.020 186 V CA -0.735 61.377 62.300 -0.314 0.000 0.850 186 V CB 1.199 32.891 31.823 -0.218 0.000 0.987 186 V HN 0.614 nan 8.190 nan 0.000 0.436 187 V N 5.871 125.695 119.914 -0.149 0.000 2.614 187 V HA 0.229 4.312 4.120 -0.062 0.000 0.291 187 V C 0.805 176.800 176.094 -0.166 0.000 1.049 187 V CA -0.043 62.222 62.300 -0.059 0.000 1.038 187 V CB 1.312 33.154 31.823 0.033 0.000 0.980 187 V HN 0.958 nan 8.190 nan 0.000 0.481 188 T N 6.454 120.910 114.554 -0.163 0.000 2.737 188 T HA 0.247 4.560 4.350 -0.062 0.000 0.296 188 T C 1.050 175.625 174.700 -0.208 0.000 0.922 188 T CA -0.189 61.713 62.100 -0.329 0.000 1.079 188 T CB 0.232 68.986 68.868 -0.189 0.000 0.892 188 T HN 0.616 nan 8.240 nan 0.000 0.514 189 R N 2.001 122.302 120.500 -0.332 0.000 2.437 189 R HA 0.100 4.403 4.340 -0.062 0.000 0.257 189 R C 0.741 177.130 176.300 0.147 0.000 0.927 189 R CA -0.026 56.068 56.100 -0.011 0.000 1.078 189 R CB 0.214 30.518 30.300 0.007 0.000 1.161 189 R HN 0.594 nan 8.270 nan 0.000 0.529 190 Y N -0.465 119.900 120.300 0.107 0.000 2.384 190 Y HA -0.159 4.354 4.550 -0.062 0.000 0.289 190 Y C 1.103 176.917 175.900 -0.144 0.000 1.152 190 Y CA 0.505 58.549 58.100 -0.094 0.000 1.258 190 Y CB -0.510 37.704 38.460 -0.411 0.000 0.979 190 Y HN 0.088 nan 8.280 nan 0.000 0.549 191 Y N -0.812 119.728 120.300 0.399 0.000 2.458 191 Y HA 0.251 4.764 4.550 -0.063 0.000 0.256 191 Y C 0.750 176.917 175.900 0.446 0.000 1.159 191 Y CA -0.850 57.483 58.100 0.388 0.000 1.261 191 Y CB 0.092 38.691 38.460 0.232 0.000 1.119 191 Y HN -0.212 nan 8.280 nan 0.000 0.524 192 R N 1.217 121.992 120.500 0.458 0.000 2.438 192 R HA 0.503 4.806 4.340 -0.062 0.000 0.287 192 R C 0.322 176.679 176.300 0.096 0.000 1.077 192 R CA -0.277 55.999 56.100 0.293 0.000 1.034 192 R CB 0.708 31.149 30.300 0.235 0.000 0.993 192 R HN 0.144 nan 8.270 nan 0.000 0.459 193 A N 4.776 127.538 122.820 -0.095 0.000 2.425 193 A HA 0.173 4.456 4.320 -0.062 0.000 0.242 193 A C -1.516 175.711 177.584 -0.596 0.000 1.077 193 A CA -1.248 50.404 52.037 -0.642 0.000 0.781 193 A CB 0.025 18.884 19.000 -0.235 0.000 1.020 193 A HN 0.523 nan 8.150 nan 0.000 0.494 194 P HA -0.202 nan 4.420 nan 0.000 0.216 194 P C 0.866 178.038 177.300 -0.213 0.000 1.154 194 P CA 1.853 64.733 63.100 -0.366 0.000 0.865 194 P CB 0.113 31.647 31.700 -0.276 0.000 0.789 195 E N -0.915 119.199 120.200 -0.143 0.000 2.097 195 E HA -0.148 4.165 4.350 -0.062 0.000 0.196 195 E C 1.935 178.473 176.600 -0.103 0.000 1.000 195 E CA 1.217 57.587 56.400 -0.050 0.000 0.804 195 E CB -1.166 28.562 29.700 0.048 0.000 0.740 195 E HN 0.108 nan 8.360 nan 0.000 0.454 196 V N 0.540 120.355 119.914 -0.164 0.000 2.346 196 V HA -0.169 3.914 4.120 -0.062 0.000 0.244 196 V C 2.168 178.058 176.094 -0.340 0.000 1.037 196 V CA 1.337 63.531 62.300 -0.177 0.000 1.029 196 V CB -0.425 31.324 31.823 -0.123 0.000 0.663 196 V HN 0.219 nan 8.190 nan 0.000 0.454 197 I N -0.055 120.216 120.570 -0.498 0.000 2.194 197 I HA -0.263 3.870 4.170 -0.062 0.000 0.246 197 I C 1.992 177.714 176.117 -0.659 0.000 1.093 197 I CA 1.821 62.565 61.300 -0.926 0.000 1.355 197 I CB -0.210 37.479 38.000 -0.518 0.000 1.046 197 I HN 0.246 nan 8.210 nan 0.000 0.413 198 L N 0.003 120.986 121.223 -0.400 0.000 2.607 198 L HA 0.282 4.585 4.340 -0.062 0.000 0.228 198 L C 1.255 178.003 176.870 -0.202 0.000 1.123 198 L CA 0.276 54.930 54.840 -0.310 0.000 0.890 198 L CB -0.092 41.762 42.059 -0.341 0.000 1.103 198 L HN 0.449 nan 8.230 nan 0.000 0.468 199 G N 0.954 109.655 108.800 -0.165 0.000 2.225 199 G HA2 -0.284 3.639 3.960 -0.062 0.000 0.264 199 G HA3 -0.284 3.639 3.960 -0.062 0.000 0.264 199 G C 0.105 174.973 174.900 -0.052 0.000 1.060 199 G CA 0.150 45.202 45.100 -0.081 0.000 0.833 199 G HN 0.236 nan 8.290 nan 0.000 0.498 200 M N -0.116 119.457 119.600 -0.045 0.000 2.369 200 M HA 0.565 5.008 4.480 -0.062 0.000 0.291 200 M C 1.463 177.793 176.300 0.049 0.000 1.178 200 M CA 0.007 55.289 55.300 -0.030 0.000 0.996 200 M CB 0.599 33.170 32.600 -0.050 0.000 1.472 200 M HN 0.265 nan 8.290 nan 0.000 0.496 201 G N -0.084 108.723 108.800 0.011 0.000 2.667 201 G HA2 0.371 4.294 3.960 -0.062 0.000 0.250 201 G HA3 0.371 4.294 3.960 -0.062 0.000 0.250 201 G C -1.370 173.583 174.900 0.087 0.000 1.212 201 G CA -0.214 44.879 45.100 -0.011 0.000 0.874 201 G HN 0.763 nan 8.290 nan 0.000 0.561 202 Y N -2.023 118.272 120.300 -0.009 0.000 2.625 202 Y HA 0.737 5.249 4.550 -0.062 0.000 0.338 202 Y C -0.226 175.673 175.900 -0.001 0.000 1.123 202 Y CA -1.486 56.616 58.100 0.003 0.000 1.046 202 Y CB 1.378 39.844 38.460 0.011 0.000 1.299 202 Y HN 0.790 nan 8.280 nan 0.000 0.464 203 K N -0.326 120.172 120.400 0.163 0.000 2.126 203 K HA 0.573 4.856 4.320 -0.062 0.000 0.245 203 K C -0.256 176.409 176.600 0.108 0.000 1.068 203 K CA -0.735 55.592 56.287 0.066 0.000 0.877 203 K CB 1.337 33.845 32.500 0.013 0.000 1.406 203 K HN 0.512 nan 8.250 nan 0.000 0.490 204 E N 0.973 121.141 120.200 -0.052 0.000 2.097 204 E HA -0.222 4.091 4.350 -0.062 0.000 0.196 204 E C 1.367 177.949 176.600 -0.030 0.000 1.000 204 E CA 2.051 58.275 56.400 -0.294 0.000 0.804 204 E CB -0.379 29.053 29.700 -0.446 0.000 0.740 204 E HN 0.688 nan 8.360 nan 0.000 0.454 205 N N 0.558 119.311 118.700 0.088 0.000 2.571 205 N HA -0.088 4.615 4.740 -0.062 0.000 0.189 205 N C 1.494 177.127 175.510 0.205 0.000 1.154 205 N CA 0.393 53.545 53.050 0.170 0.000 0.907 205 N CB -0.220 38.359 38.487 0.153 0.000 0.977 205 N HN 0.110 nan 8.380 nan 0.000 0.449 206 V N 0.875 120.904 119.914 0.192 0.000 2.380 206 V HA -0.248 3.835 4.120 -0.062 0.000 0.251 206 V C 1.219 177.452 176.094 0.232 0.000 1.063 206 V CA 2.192 64.605 62.300 0.188 0.000 1.055 206 V CB -0.431 31.463 31.823 0.119 0.000 0.657 206 V HN 0.207 nan 8.190 nan 0.000 0.455 207 D N -0.589 119.958 120.400 0.245 0.000 2.269 207 D HA -0.042 4.561 4.640 -0.062 0.000 0.208 207 D C 2.027 178.455 176.300 0.213 0.000 0.963 207 D CA 0.572 54.713 54.000 0.236 0.000 0.864 207 D CB -0.013 40.956 40.800 0.282 0.000 0.936 207 D HN 0.329 nan 8.370 nan 0.000 0.505 208 L N 0.223 121.585 121.223 0.232 0.000 2.141 208 L HA -0.116 4.187 4.340 -0.062 0.000 0.209 208 L C 2.217 179.215 176.870 0.213 0.000 1.094 208 L CA 0.927 55.880 54.840 0.188 0.000 0.763 208 L CB -0.969 41.196 42.059 0.176 0.000 0.908 208 L HN 0.338 nan 8.230 nan 0.000 0.437 209 W N 1.005 122.377 121.300 0.120 0.000 2.335 209 W HA -0.241 4.383 4.660 -0.061 0.000 0.311 209 W C 2.368 178.990 176.519 0.173 0.000 1.213 209 W CA 1.838 59.269 57.345 0.143 0.000 1.274 209 W CB -0.230 29.311 29.460 0.136 0.000 1.148 209 W HN 0.146 nan 8.180 nan 0.000 0.498 210 S N 0.906 116.833 115.700 0.377 0.000 2.368 210 S HA -0.193 4.240 4.470 -0.062 0.000 0.225 210 S C 1.868 176.544 174.600 0.126 0.000 1.030 210 S CA 1.760 60.135 58.200 0.292 0.000 0.999 210 S CB -0.863 62.486 63.200 0.247 0.000 0.844 210 S HN 0.141 nan 8.310 nan 0.000 0.459 211 V N 1.919 121.872 119.914 0.066 0.000 2.332 211 V HA -0.171 3.912 4.120 -0.062 0.000 0.248 211 V C 2.648 178.729 176.094 -0.022 0.000 1.055 211 V CA 1.926 64.230 62.300 0.007 0.000 1.038 211 V CB -1.606 30.220 31.823 0.004 0.000 0.651 211 V HN 0.595 nan 8.190 nan 0.000 0.450 212 G N -1.131 107.633 108.800 -0.060 0.000 2.440 212 G HA2 -0.275 3.648 3.960 -0.062 0.000 0.218 212 G HA3 -0.275 3.648 3.960 -0.062 0.000 0.218 212 G C 1.725 176.540 174.900 -0.142 0.000 1.154 212 G CA 1.359 46.374 45.100 -0.141 0.000 0.767 212 G HN 0.545 nan 8.290 nan 0.000 0.552 213 C N 0.229 119.459 119.300 -0.117 0.000 2.425 213 C HA 0.084 4.507 4.460 -0.062 0.000 0.277 213 C C 2.843 177.898 174.990 0.107 0.000 1.280 213 C CA 0.409 59.425 59.018 -0.003 0.000 1.744 213 C CB -0.945 26.906 27.740 0.186 0.000 1.989 213 C HN 0.469 nan 8.230 nan 0.000 0.491 214 I N 0.316 120.966 120.570 0.133 0.000 2.202 214 I HA -0.255 3.878 4.170 -0.062 0.000 0.242 214 I C 2.668 178.782 176.117 -0.005 0.000 1.091 214 I CA 1.585 62.930 61.300 0.075 0.000 1.368 214 I CB -0.467 37.519 38.000 -0.024 0.000 1.058 214 I HN 0.357 nan 8.210 nan 0.000 0.410 215 M N 0.821 120.395 119.600 -0.043 0.000 2.080 215 M HA -0.168 4.275 4.480 -0.062 0.000 0.260 215 M C 2.259 178.467 176.300 -0.153 0.000 1.068 215 M CA 2.390 57.641 55.300 -0.082 0.000 1.109 215 M CB -0.564 31.979 32.600 -0.095 0.000 1.342 215 M HN 0.289 nan 8.290 nan 0.000 0.405 216 G N -0.269 108.424 108.800 -0.179 0.000 2.440 216 G HA2 -0.298 3.625 3.960 -0.062 0.000 0.218 216 G HA3 -0.298 3.625 3.960 -0.062 0.000 0.218 216 G C 1.316 176.190 174.900 -0.043 0.000 1.154 216 G CA 1.265 46.274 45.100 -0.151 0.000 0.767 216 G HN 0.674 nan 8.290 nan 0.000 0.552 217 E N -0.499 119.666 120.200 -0.059 0.000 2.106 217 E HA -0.045 4.268 4.350 -0.062 0.000 0.192 217 E C 2.373 178.890 176.600 -0.139 0.000 0.984 217 E CA 0.589 56.949 56.400 -0.067 0.000 0.806 217 E CB -0.193 29.527 29.700 0.033 0.000 0.750 217 E HN 0.462 nan 8.360 nan 0.000 0.458 218 M N 0.024 119.550 119.600 -0.123 0.000 2.149 218 M HA -0.172 4.271 4.480 -0.062 0.000 0.261 218 M C 1.852 177.942 176.300 -0.350 0.000 1.064 218 M CA 1.217 56.427 55.300 -0.149 0.000 1.102 218 M CB 0.197 32.756 32.600 -0.068 0.000 1.369 218 M HN 0.078 nan 8.290 nan 0.000 0.408 219 V N -1.264 118.430 119.914 -0.366 0.000 2.331 219 V HA -0.241 3.842 4.120 -0.062 0.000 0.242 219 V C 2.120 177.838 176.094 -0.627 0.000 1.034 219 V CA 1.529 63.532 62.300 -0.495 0.000 1.027 219 V CB -0.350 31.187 31.823 -0.476 0.000 0.667 219 V HN 0.595 nan 8.190 nan 0.000 0.457 220 C N -0.643 118.414 119.300 -0.405 0.000 2.485 220 C HA 0.092 4.515 4.460 -0.062 0.000 0.277 220 C C 1.379 176.217 174.990 -0.253 0.000 1.376 220 C CA 0.163 59.018 59.018 -0.272 0.000 1.759 220 C CB -1.082 26.576 27.740 -0.137 0.000 1.970 220 C HN 0.783 nan 8.230 nan 0.000 0.509 221 H N -0.237 118.794 119.070 -0.065 0.000 2.992 221 H HA -0.135 4.384 4.556 -0.061 0.000 0.266 221 H C -0.115 175.177 175.328 -0.060 0.000 1.200 221 H CA 1.163 57.178 56.048 -0.055 0.000 1.135 221 H CB -1.914 27.815 29.762 -0.056 0.000 1.282 221 H HN 0.598 nan 8.280 nan 0.000 0.351 222 K N 0.339 120.717 120.400 -0.037 0.000 2.469 222 K HA 0.552 4.835 4.320 -0.062 0.000 0.254 222 K C 0.308 176.835 176.600 -0.123 0.000 0.939 222 K CA -0.904 55.337 56.287 -0.076 0.000 0.812 222 K CB 2.379 34.811 32.500 -0.114 0.000 1.301 222 K HN -0.051 nan 8.250 nan 0.000 0.433 223 I N 3.934 124.418 120.570 -0.144 0.000 2.668 223 I HA -0.126 4.007 4.170 -0.062 0.000 0.285 223 I C 1.491 177.398 176.117 -0.349 0.000 1.168 223 I CA 0.136 61.302 61.300 -0.224 0.000 1.424 223 I CB 0.272 38.086 38.000 -0.310 0.000 1.377 223 I HN 0.530 nan 8.210 nan 0.000 0.560 224 L N 5.901 126.836 121.223 -0.480 0.000 2.044 224 L HA -0.074 4.229 4.340 -0.062 0.000 0.205 224 L C 0.356 176.706 176.870 -0.866 0.000 1.075 224 L CA 1.548 55.889 54.840 -0.832 0.000 0.747 224 L CB -0.243 41.022 42.059 -1.325 0.000 0.903 224 L HN 0.508 nan 8.230 nan 0.000 0.435 225 F N -0.000 119.852 119.950 -0.163 0.000 2.523 225 F HA 0.306 4.795 4.527 -0.063 0.000 0.322 225 F C -2.203 173.481 175.800 -0.193 0.000 1.361 225 F CA -2.649 55.286 58.000 -0.107 0.000 1.151 225 F CB 0.060 39.087 39.000 0.045 0.000 1.391 225 F HN -0.135 nan 8.300 nan 0.000 0.566 226 P HA 0.170 nan 4.420 nan 0.000 0.225 226 P C 0.519 177.692 177.300 -0.211 0.000 1.813 226 P CA 0.258 62.940 63.100 -0.696 0.000 1.013 226 P CB 0.473 31.768 31.700 -0.675 0.000 1.961 227 G N 2.168 111.037 108.800 0.116 0.000 2.390 227 G HA2 0.153 4.076 3.960 -0.062 0.000 0.270 227 G HA3 0.153 4.076 3.960 -0.062 0.000 0.270 227 G C 1.159 176.210 174.900 0.251 0.000 1.211 227 G CA -0.704 44.511 45.100 0.192 0.000 0.842 227 G HN 0.354 nan 8.290 nan 0.000 0.519 228 R N 0.498 121.091 120.500 0.155 0.000 2.189 228 R HA 0.050 4.353 4.340 -0.062 0.000 0.223 228 R C -0.161 176.189 176.300 0.084 0.000 1.092 228 R CA 1.294 57.467 56.100 0.121 0.000 0.989 228 R CB -0.289 30.057 30.300 0.077 0.000 0.876 228 R HN 0.585 nan 8.270 nan 0.000 0.457 229 D N -3.485 116.976 120.400 0.101 0.000 2.677 229 D HA 0.073 4.676 4.640 -0.062 0.000 0.298 229 D C -0.151 176.251 176.300 0.171 0.000 1.250 229 D CA -0.890 53.143 54.000 0.054 0.000 0.888 229 D CB -0.045 40.780 40.800 0.041 0.000 1.397 229 D HN -0.247 nan 8.370 nan 0.000 0.461 230 Y N -0.001 120.353 120.300 0.090 0.000 2.274 230 Y HA -0.045 4.468 4.550 -0.061 0.000 0.290 230 Y C 1.965 177.967 175.900 0.170 0.000 1.145 230 Y CA 0.562 58.728 58.100 0.110 0.000 1.203 230 Y CB -0.403 38.086 38.460 0.049 0.000 0.984 230 Y HN 0.369 nan 8.280 nan 0.000 0.533 231 I N -0.387 120.365 120.570 0.303 0.000 2.202 231 I HA -0.252 3.881 4.170 -0.062 0.000 0.242 231 I C 2.193 178.498 176.117 0.314 0.000 1.091 231 I CA 1.648 63.135 61.300 0.312 0.000 1.368 231 I CB -1.205 36.920 38.000 0.209 0.000 1.058 231 I HN 0.134 nan 8.210 nan 0.000 0.410 232 D N 0.620 121.158 120.400 0.230 0.000 2.117 232 D HA -0.244 4.359 4.640 -0.062 0.000 0.198 232 D C 2.183 178.597 176.300 0.189 0.000 0.982 232 D CA 1.299 55.407 54.000 0.180 0.000 0.828 232 D CB 0.079 40.962 40.800 0.138 0.000 0.967 232 D HN 0.263 nan 8.370 nan 0.000 0.464 233 Q N -0.407 119.546 119.800 0.255 0.000 2.030 233 Q HA -0.176 4.127 4.340 -0.062 0.000 0.204 233 Q C 2.147 178.276 176.000 0.215 0.000 0.986 233 Q CA 1.866 57.832 55.803 0.272 0.000 0.843 233 Q CB -0.729 28.237 28.738 0.380 0.000 0.904 233 Q HN 0.590 nan 8.270 nan 0.000 0.420 234 W N 0.534 121.880 121.300 0.076 0.000 2.338 234 W HA -0.222 4.401 4.660 -0.062 0.000 0.304 234 W C 1.355 177.857 176.519 -0.030 0.000 1.212 234 W CA 1.536 58.884 57.345 0.005 0.000 1.264 234 W CB -0.335 29.176 29.460 0.085 0.000 1.142 234 W HN 0.296 nan 8.180 nan 0.000 0.512 235 N N 0.832 119.542 118.700 0.018 0.000 2.061 235 N HA -0.205 4.498 4.740 -0.062 0.000 0.193 235 N C 1.637 176.973 175.510 -0.291 0.000 1.030 235 N CA 1.858 54.821 53.050 -0.144 0.000 0.856 235 N CB -0.738 37.762 38.487 0.023 0.000 1.023 235 N HN 0.145 nan 8.380 nan 0.000 0.424 236 K N 0.629 120.952 120.400 -0.128 0.000 2.097 236 K HA -0.005 4.278 4.320 -0.062 0.000 0.206 236 K C 2.107 178.664 176.600 -0.071 0.000 1.049 236 K CA 0.447 56.703 56.287 -0.051 0.000 0.933 236 K CB -0.609 31.958 32.500 0.112 0.000 0.717 236 K HN 0.060 nan 8.250 nan 0.000 0.442 237 V N 2.845 122.567 119.914 -0.320 0.000 2.261 237 V HA -0.244 3.839 4.120 -0.062 0.000 0.246 237 V C 2.430 178.198 176.094 -0.544 0.000 1.047 237 V CA 2.005 63.924 62.300 -0.635 0.000 1.015 237 V CB -0.603 30.746 31.823 -0.790 0.000 0.642 237 V HN 0.338 nan 8.190 nan 0.000 0.446 238 I N -1.625 118.481 120.570 -0.773 0.000 2.439 238 I HA -0.144 3.989 4.170 -0.062 0.000 0.251 238 I C 2.232 178.003 176.117 -0.576 0.000 1.139 238 I CA 1.575 62.474 61.300 -0.668 0.000 1.438 238 I CB -0.721 36.854 38.000 -0.708 0.000 1.085 238 I HN 0.291 nan 8.210 nan 0.000 0.427 239 E N 1.227 120.980 120.200 -0.746 0.000 2.085 239 E HA -0.252 4.061 4.350 -0.062 0.000 0.194 239 E C 2.258 178.721 176.600 -0.229 0.000 0.994 239 E CA 1.776 57.759 56.400 -0.696 0.000 0.801 239 E CB -0.092 29.304 29.700 -0.506 0.000 0.743 239 E HN 0.679 nan 8.360 nan 0.000 0.453 240 Q N -0.434 119.315 119.800 -0.084 0.000 2.259 240 Q HA 0.075 4.378 4.340 -0.062 0.000 0.201 240 Q C 2.055 178.064 176.000 0.015 0.000 0.938 240 Q CA 0.555 56.421 55.803 0.106 0.000 0.872 240 Q CB 0.397 29.207 28.738 0.121 0.000 0.971 240 Q HN 0.259 nan 8.270 nan 0.000 0.494 241 L N -0.776 120.413 121.223 -0.057 0.000 2.513 241 L HA 0.291 4.594 4.340 -0.062 0.000 0.222 241 L C 0.682 177.508 176.870 -0.073 0.000 1.096 241 L CA 0.201 55.007 54.840 -0.056 0.000 0.857 241 L CB 0.286 42.353 42.059 0.014 0.000 1.026 241 L HN 0.236 nan 8.230 nan 0.000 0.469 242 G N 0.304 109.029 108.800 -0.125 0.000 2.675 242 G HA2 -0.185 3.738 3.960 -0.062 0.000 0.686 242 G HA3 -0.185 3.738 3.960 -0.062 0.000 0.686 242 G C -0.281 174.564 174.900 -0.091 0.000 1.215 242 G CA -0.821 44.231 45.100 -0.080 0.000 0.777 242 G HN -0.080 nan 8.290 nan 0.000 0.638 243 T N 4.419 118.961 114.554 -0.019 0.000 2.902 243 T HA 0.434 4.747 4.350 -0.062 0.000 0.301 243 T C -1.177 173.530 174.700 0.012 0.000 1.012 243 T CA 0.431 62.535 62.100 0.006 0.000 1.151 243 T CB 0.871 69.776 68.868 0.062 0.000 0.946 243 T HN 0.657 nan 8.240 nan 0.000 0.542 244 P HA 0.177 nan 4.420 nan 0.000 0.272 244 P C 0.394 177.761 177.300 0.110 0.000 1.230 244 P CA -0.686 62.420 63.100 0.009 0.000 0.788 244 P CB 0.259 31.869 31.700 -0.150 0.000 0.949 245 C N 0.284 119.651 119.300 0.112 0.000 2.649 245 C HA 0.262 4.685 4.460 -0.062 0.000 0.377 245 C C -0.987 174.099 174.990 0.160 0.000 1.321 245 C CA -1.352 57.736 59.018 0.118 0.000 2.368 245 C CB -0.706 27.092 27.740 0.096 0.000 2.597 245 C HN 0.399 nan 8.230 nan 0.000 0.678 246 P HA -0.134 nan 4.420 nan 0.000 0.216 246 P C 1.436 178.794 177.300 0.095 0.000 1.150 246 P CA 1.794 64.950 63.100 0.093 0.000 0.843 246 P CB -0.073 31.662 31.700 0.059 0.000 0.787 247 E N -1.760 118.504 120.200 0.106 0.000 2.097 247 E HA -0.220 4.093 4.350 -0.062 0.000 0.196 247 E C 1.773 178.447 176.600 0.123 0.000 1.000 247 E CA 0.994 57.452 56.400 0.098 0.000 0.804 247 E CB -0.626 29.134 29.700 0.101 0.000 0.740 247 E HN 0.253 nan 8.360 nan 0.000 0.454 248 F N 0.998 120.970 119.950 0.036 0.000 2.146 248 F HA -0.195 4.296 4.527 -0.061 0.000 0.298 248 F C 2.058 177.870 175.800 0.020 0.000 1.096 248 F CA 1.108 59.129 58.000 0.036 0.000 1.275 248 F CB -0.006 39.031 39.000 0.063 0.000 1.008 248 F HN -0.053 nan 8.300 nan 0.000 0.480 249 M N 1.258 120.885 119.600 0.045 0.000 2.144 249 M HA -0.206 4.237 4.480 -0.062 0.000 0.260 249 M C 2.371 178.579 176.300 -0.152 0.000 1.067 249 M CA 2.215 57.478 55.300 -0.062 0.000 1.095 249 M CB -2.067 30.560 32.600 0.044 0.000 1.365 249 M HN 0.304 nan 8.290 nan 0.000 0.406 250 K N 0.926 121.262 120.400 -0.106 0.000 2.283 250 K HA -0.107 4.176 4.320 -0.062 0.000 0.202 250 K C 1.917 178.431 176.600 -0.145 0.000 1.048 250 K CA 1.414 57.643 56.287 -0.096 0.000 0.948 250 K CB -0.875 31.595 32.500 -0.049 0.000 0.742 250 K HN 0.504 nan 8.250 nan 0.000 0.458 251 K N -0.297 119.960 120.400 -0.237 0.000 2.486 251 K HA 0.202 4.485 4.320 -0.062 0.000 0.194 251 K C 0.094 176.525 176.600 -0.282 0.000 1.033 251 K CA -0.017 56.115 56.287 -0.258 0.000 1.004 251 K CB -0.200 32.104 32.500 -0.327 0.000 0.798 251 K HN 0.330 nan 8.250 nan 0.000 0.495 252 L N 1.613 122.655 121.223 -0.302 0.000 2.357 252 L HA 0.173 4.476 4.340 -0.062 0.000 0.273 252 L C 0.173 176.953 176.870 -0.150 0.000 1.080 252 L CA -0.836 53.852 54.840 -0.252 0.000 0.803 252 L CB 1.156 43.052 42.059 -0.273 0.000 1.174 252 L HN 0.058 nan 8.230 nan 0.000 0.443 253 Q N 2.796 122.524 119.800 -0.121 0.000 2.386 253 Q HA -0.017 4.286 4.340 -0.062 0.000 0.282 253 Q C -1.591 174.369 176.000 -0.066 0.000 1.050 253 Q CA -1.147 54.607 55.803 -0.082 0.000 0.918 253 Q CB 0.193 28.888 28.738 -0.071 0.000 1.266 253 Q HN 0.346 nan 8.270 nan 0.000 0.423 254 P HA -0.266 nan 4.420 nan 0.000 0.216 254 P C 1.309 178.597 177.300 -0.021 0.000 1.157 254 P CA 2.028 65.108 63.100 -0.033 0.000 0.880 254 P CB -0.073 31.611 31.700 -0.027 0.000 0.791 255 T N -3.253 111.287 114.554 -0.023 0.000 2.788 255 T HA -0.103 4.210 4.350 -0.062 0.000 0.268 255 T C 1.795 176.499 174.700 0.007 0.000 1.044 255 T CA 1.443 63.536 62.100 -0.013 0.000 1.139 255 T CB -1.501 67.350 68.868 -0.029 0.000 0.867 255 T HN -0.098 nan 8.240 nan 0.000 0.454 256 V N 1.564 121.469 119.914 -0.014 0.000 2.379 256 V HA -0.019 4.065 4.120 -0.062 0.000 0.245 256 V C 2.923 179.037 176.094 0.033 0.000 1.044 256 V CA 1.730 64.039 62.300 0.015 0.000 1.036 256 V CB -0.836 30.947 31.823 -0.066 0.000 0.664 256 V HN 0.433 nan 8.190 nan 0.000 0.453 257 R N 0.362 120.846 120.500 -0.026 0.000 2.083 257 R HA -0.182 4.121 4.340 -0.062 0.000 0.237 257 R C 2.352 178.651 176.300 -0.002 0.000 1.137 257 R CA 2.248 58.325 56.100 -0.037 0.000 0.951 257 R CB -0.523 29.745 30.300 -0.053 0.000 0.851 257 R HN 0.557 nan 8.270 nan 0.000 0.434 258 T N 0.201 114.769 114.554 0.023 0.000 2.746 258 T HA -0.214 4.099 4.350 -0.062 0.000 0.267 258 T C 1.388 176.129 174.700 0.070 0.000 1.039 258 T CA 1.575 63.698 62.100 0.039 0.000 1.142 258 T CB -0.542 68.350 68.868 0.040 0.000 0.866 258 T HN 0.442 nan 8.240 nan 0.000 0.444 259 Y N 2.298 122.585 120.300 -0.023 0.000 2.114 259 Y HA -0.151 4.362 4.550 -0.062 0.000 0.284 259 Y C 2.230 178.139 175.900 0.016 0.000 1.143 259 Y CA 0.800 58.892 58.100 -0.013 0.000 1.135 259 Y CB -0.811 37.620 38.460 -0.048 0.000 0.980 259 Y HN -0.005 nan 8.280 nan 0.000 0.499 260 V N 1.099 120.801 119.914 -0.353 0.000 2.427 260 V HA -0.258 3.825 4.120 -0.062 0.000 0.248 260 V C 2.206 178.252 176.094 -0.079 0.000 1.051 260 V CA 2.287 64.386 62.300 -0.335 0.000 1.048 260 V CB -0.638 31.081 31.823 -0.174 0.000 0.666 260 V HN 0.447 nan 8.190 nan 0.000 0.456 261 E N 0.275 120.455 120.200 -0.034 0.000 2.204 261 E HA -0.150 4.163 4.350 -0.062 0.000 0.194 261 E C 1.637 178.236 176.600 -0.001 0.000 0.989 261 E CA 0.912 57.317 56.400 0.008 0.000 0.824 261 E CB -0.122 29.586 29.700 0.013 0.000 0.756 261 E HN 0.568 nan 8.360 nan 0.000 0.477 262 N N 0.437 119.126 118.700 -0.018 0.000 2.412 262 N HA 0.001 4.704 4.740 -0.062 0.000 0.184 262 N C 0.184 175.693 175.510 -0.002 0.000 1.101 262 N CA 0.250 53.300 53.050 -0.000 0.000 0.881 262 N CB 0.268 38.770 38.487 0.026 0.000 0.969 262 N HN -0.010 nan 8.380 nan 0.000 0.459 263 R N 1.516 122.001 120.500 -0.025 0.000 2.679 263 R HA 0.157 4.460 4.340 -0.062 0.000 0.268 263 R C -2.121 174.186 176.300 0.011 0.000 1.044 263 R CA -1.181 54.931 56.100 0.021 0.000 1.105 263 R CB -0.688 29.651 30.300 0.064 0.000 0.989 263 R HN 0.026 nan 8.270 nan 0.000 0.447 264 P HA 0.003 nan 4.420 nan 0.000 0.265 264 P C -0.467 176.660 177.300 -0.289 0.000 1.187 264 P CA 0.179 63.174 63.100 -0.174 0.000 0.766 264 P CB 0.428 31.976 31.700 -0.253 0.000 0.820 265 K N 2.491 122.711 120.400 -0.300 0.000 2.298 265 K HA 0.317 4.600 4.320 -0.062 0.000 0.280 265 K C -0.787 175.550 176.600 -0.439 0.000 1.032 265 K CA 0.297 56.445 56.287 -0.232 0.000 0.958 265 K CB 0.038 32.460 32.500 -0.130 0.000 0.978 265 K HN 0.347 nan 8.250 nan 0.000 0.472 266 Y N 0.435 120.680 120.300 -0.091 0.000 2.446 266 Y HA 0.381 4.894 4.550 -0.062 0.000 0.345 266 Y C 0.852 176.669 175.900 -0.139 0.000 0.984 266 Y CA -0.891 57.132 58.100 -0.129 0.000 1.058 266 Y CB 2.147 40.512 38.460 -0.159 0.000 1.220 266 Y HN 0.665 nan 8.280 nan 0.000 0.455 267 A N 2.297 125.104 122.820 -0.022 0.000 2.016 267 A HA 0.409 4.692 4.320 -0.062 0.000 0.217 267 A C 1.329 178.842 177.584 -0.119 0.000 1.162 267 A CA 1.063 53.053 52.037 -0.078 0.000 0.662 267 A CB -1.005 17.928 19.000 -0.111 0.000 0.812 267 A HN 1.443 nan 8.150 nan 0.000 0.450 268 G N -2.390 106.286 108.800 -0.207 0.000 2.829 268 G HA2 -0.120 3.803 3.960 -0.062 0.000 0.628 268 G HA3 -0.120 3.803 3.960 -0.062 0.000 0.628 268 G C -0.581 174.075 174.900 -0.408 0.000 1.412 268 G CA -0.139 44.797 45.100 -0.273 0.000 0.864 268 G HN 0.578 nan 8.290 nan 0.000 0.544 269 Y N 0.445 120.671 120.300 -0.124 0.000 2.446 269 Y HA 0.633 5.145 4.550 -0.063 0.000 0.338 269 Y C 1.216 177.025 175.900 -0.152 0.000 1.055 269 Y CA -0.093 57.925 58.100 -0.137 0.000 1.101 269 Y CB 1.953 40.297 38.460 -0.194 0.000 1.221 269 Y HN 1.031 nan 8.280 nan 0.000 0.460 270 S N 0.663 116.416 115.700 0.089 0.000 2.573 270 S HA 0.040 4.474 4.470 -0.062 0.000 0.277 270 S C 0.555 175.185 174.600 0.050 0.000 1.346 270 S CA -0.360 57.902 58.200 0.104 0.000 1.034 270 S CB 0.218 63.491 63.200 0.122 0.000 0.879 270 S HN 0.570 nan 8.310 nan 0.000 0.528 271 F N 0.966 120.988 119.950 0.119 0.000 2.365 271 F HA 0.054 4.548 4.527 -0.056 0.000 0.300 271 F C 2.257 178.166 175.800 0.180 0.000 1.090 271 F CA 1.084 59.195 58.000 0.184 0.000 1.408 271 F CB -0.517 38.605 39.000 0.202 0.000 1.060 271 F HN 0.584 nan 8.300 nan 0.000 0.534 272 E N 0.268 120.619 120.200 0.252 0.000 2.106 272 E HA -0.151 4.162 4.350 -0.062 0.000 0.192 272 E C 1.982 178.636 176.600 0.091 0.000 0.984 272 E CA 1.153 57.656 56.400 0.170 0.000 0.806 272 E CB -0.177 29.597 29.700 0.123 0.000 0.750 272 E HN 0.292 nan 8.360 nan 0.000 0.458 273 K N -0.129 120.288 120.400 0.027 0.000 2.137 273 K HA 0.082 4.365 4.320 -0.062 0.000 0.202 273 K C 2.073 178.527 176.600 -0.244 0.000 1.052 273 K CA 0.458 56.703 56.287 -0.071 0.000 0.961 273 K CB 0.013 32.500 32.500 -0.022 0.000 0.741 273 K HN 0.082 nan 8.250 nan 0.000 0.452 274 L N -0.195 120.823 121.223 -0.341 0.000 2.056 274 L HA -0.092 4.211 4.340 -0.062 0.000 0.207 274 L C 0.356 176.664 176.870 -0.936 0.000 1.078 274 L CA 1.105 55.490 54.840 -0.759 0.000 0.749 274 L CB 0.043 41.518 42.059 -0.973 0.000 0.901 274 L HN 0.044 nan 8.230 nan 0.000 0.433 275 F N -0.711 119.230 119.950 -0.015 0.000 2.660 275 F HA 0.375 4.866 4.527 -0.060 0.000 0.352 275 F C -2.353 173.552 175.800 0.174 0.000 1.257 275 F CA -2.591 55.445 58.000 0.061 0.000 1.200 275 F CB 0.044 39.161 39.000 0.195 0.000 1.473 275 F HN -0.222 nan 8.300 nan 0.000 0.561 276 P HA 0.102 nan 4.420 nan 0.000 0.272 276 P C 0.615 178.083 177.300 0.280 0.000 1.240 276 P CA -0.100 63.102 63.100 0.170 0.000 0.791 276 P CB 1.143 32.876 31.700 0.055 0.000 0.978 277 D N 0.276 120.826 120.400 0.250 0.000 2.190 277 D HA -0.138 4.465 4.640 -0.062 0.000 0.200 277 D C 1.688 178.141 176.300 0.254 0.000 0.992 277 D CA 1.365 55.541 54.000 0.294 0.000 0.854 277 D CB -0.506 40.394 40.800 0.166 0.000 0.936 277 D HN 0.218 nan 8.370 nan 0.000 0.462 278 V N -0.865 119.134 119.914 0.141 0.000 2.688 278 V HA -0.174 3.909 4.120 -0.062 0.000 0.256 278 V C 2.187 178.308 176.094 0.046 0.000 1.084 278 V CA 1.155 63.504 62.300 0.082 0.000 1.103 278 V CB -0.935 30.912 31.823 0.039 0.000 0.688 278 V HN 0.155 nan 8.190 nan 0.000 0.480 279 L N -1.779 119.441 121.223 -0.005 0.000 2.558 279 L HA 0.339 4.642 4.340 -0.062 0.000 0.225 279 L C 0.485 177.155 176.870 -0.334 0.000 1.128 279 L CA 0.294 55.021 54.840 -0.188 0.000 0.868 279 L CB -0.186 41.680 42.059 -0.322 0.000 1.006 279 L HN 0.283 nan 8.230 nan 0.000 0.454 280 F N -0.579 119.408 119.950 0.061 0.000 2.538 280 F HA 0.459 4.955 4.527 -0.052 0.000 0.325 280 F C -2.076 173.752 175.800 0.047 0.000 1.066 280 F CA -3.012 55.017 58.000 0.047 0.000 0.946 280 F CB 0.486 39.571 39.000 0.142 0.000 1.199 280 F HN -0.342 nan 8.300 nan 0.000 0.473 281 P HA 0.214 nan 4.420 nan 0.000 0.263 281 P C -0.550 176.942 177.300 0.320 0.000 1.195 281 P CA 0.361 63.569 63.100 0.182 0.000 0.762 281 P CB 0.581 32.332 31.700 0.085 0.000 0.799 282 A N 2.774 125.728 122.820 0.224 0.000 2.519 282 A HA 0.121 4.404 4.320 -0.062 0.000 0.236 282 A C 1.029 178.689 177.584 0.126 0.000 0.875 282 A CA -0.286 51.862 52.037 0.185 0.000 1.172 282 A CB -0.153 18.958 19.000 0.183 0.000 1.211 282 A HN 0.461 nan 8.150 nan 0.000 0.454 283 D N 1.091 121.564 120.400 0.121 0.000 2.106 283 D HA -0.021 4.582 4.640 -0.062 0.000 0.203 283 D C 1.293 177.643 176.300 0.083 0.000 0.977 283 D CA 1.545 55.599 54.000 0.090 0.000 0.844 283 D CB -0.981 39.867 40.800 0.080 0.000 1.002 283 D HN 0.432 nan 8.370 nan 0.000 0.461 284 S N -0.159 115.602 115.700 0.101 0.000 2.632 284 S HA 0.158 4.592 4.470 -0.062 0.000 0.267 284 S C 1.045 175.700 174.600 0.091 0.000 1.276 284 S CA -0.744 57.513 58.200 0.094 0.000 0.998 284 S CB 1.807 65.076 63.200 0.116 0.000 0.953 284 S HN 0.037 nan 8.310 nan 0.000 0.547 285 E N 0.719 120.963 120.200 0.074 0.000 2.085 285 E HA -0.233 4.080 4.350 -0.062 0.000 0.194 285 E C 1.761 178.393 176.600 0.053 0.000 0.994 285 E CA 1.881 58.311 56.400 0.050 0.000 0.801 285 E CB -0.690 29.033 29.700 0.038 0.000 0.743 285 E HN 0.967 nan 8.360 nan 0.000 0.453 286 H N 1.475 120.551 119.070 0.009 0.000 2.289 286 H HA -0.096 4.425 4.556 -0.058 0.000 0.296 286 H C 1.861 177.193 175.328 0.007 0.000 1.091 286 H CA 2.191 58.240 56.048 0.003 0.000 1.274 286 H CB 0.101 29.871 29.762 0.014 0.000 1.364 286 H HN 0.013 nan 8.280 nan 0.000 0.490 287 N N 0.389 119.178 118.700 0.148 0.000 2.188 287 N HA -0.106 4.597 4.740 -0.062 0.000 0.184 287 N C 1.727 177.254 175.510 0.027 0.000 1.018 287 N CA 1.075 54.221 53.050 0.161 0.000 0.858 287 N CB -0.146 38.525 38.487 0.306 0.000 0.989 287 N HN 0.456 nan 8.380 nan 0.000 0.426 288 K N 0.496 120.906 120.400 0.017 0.000 2.032 288 K HA -0.129 4.154 4.320 -0.062 0.000 0.209 288 K C 1.912 178.445 176.600 -0.113 0.000 1.048 288 K CA 0.814 57.088 56.287 -0.023 0.000 0.927 288 K CB -0.253 32.246 32.500 -0.001 0.000 0.712 288 K HN 0.035 nan 8.250 nan 0.000 0.441 289 L N 1.769 122.904 121.223 -0.147 0.000 2.046 289 L HA -0.166 4.137 4.340 -0.062 0.000 0.208 289 L C 1.867 178.580 176.870 -0.262 0.000 1.077 289 L CA 1.827 56.558 54.840 -0.183 0.000 0.747 289 L CB -0.253 41.700 42.059 -0.177 0.000 0.896 289 L HN -0.016 nan 8.230 nan 0.000 0.432 290 K N -0.079 120.085 120.400 -0.394 0.000 2.057 290 K HA -0.074 4.209 4.320 -0.062 0.000 0.207 290 K C 2.106 178.344 176.600 -0.604 0.000 1.049 290 K CA 1.378 57.354 56.287 -0.518 0.000 0.931 290 K CB -0.784 31.148 32.500 -0.946 0.000 0.714 290 K HN 0.473 nan 8.250 nan 0.000 0.440 291 A N 1.842 124.330 122.820 -0.553 0.000 1.883 291 A HA -0.205 4.078 4.320 -0.062 0.000 0.217 291 A C 2.417 179.604 177.584 -0.661 0.000 1.186 291 A CA 2.577 54.197 52.037 -0.695 0.000 0.624 291 A CB -0.744 18.027 19.000 -0.381 0.000 0.822 291 A HN 0.467 nan 8.150 nan 0.000 0.444 292 S N -0.430 115.051 115.700 -0.365 0.000 2.368 292 S HA -0.263 4.170 4.470 -0.062 0.000 0.225 292 S C 1.970 176.429 174.600 -0.235 0.000 1.030 292 S CA 1.503 59.556 58.200 -0.245 0.000 0.999 292 S CB -0.589 62.524 63.200 -0.146 0.000 0.844 292 S HN 0.686 nan 8.310 nan 0.000 0.459 293 Q N 1.238 120.901 119.800 -0.228 0.000 2.079 293 Q HA 0.083 4.386 4.340 -0.062 0.000 0.200 293 Q C 2.663 178.494 176.000 -0.281 0.000 0.974 293 Q CA 1.339 57.086 55.803 -0.094 0.000 0.840 293 Q CB -0.567 28.203 28.738 0.053 0.000 0.898 293 Q HN 0.760 nan 8.270 nan 0.000 0.430 294 A N 1.402 123.775 122.820 -0.745 0.000 1.883 294 A HA -0.243 4.040 4.320 -0.062 0.000 0.217 294 A C 2.046 179.295 177.584 -0.558 0.000 1.186 294 A CA 1.648 53.046 52.037 -1.066 0.000 0.624 294 A CB -0.572 17.754 19.000 -1.123 0.000 0.822 294 A HN 0.239 nan 8.150 nan 0.000 0.444 295 R N -0.431 119.798 120.500 -0.452 0.000 2.091 295 R HA -0.220 4.083 4.340 -0.062 0.000 0.238 295 R C 1.927 178.100 176.300 -0.212 0.000 1.136 295 R CA 2.041 58.021 56.100 -0.200 0.000 0.959 295 R CB -0.443 29.810 30.300 -0.079 0.000 0.856 295 R HN 0.600 nan 8.270 nan 0.000 0.437 296 D N -0.101 120.184 120.400 -0.192 0.000 2.104 296 D HA -0.201 4.402 4.640 -0.062 0.000 0.194 296 D C 1.862 178.026 176.300 -0.227 0.000 0.994 296 D CA 1.069 54.990 54.000 -0.131 0.000 0.830 296 D CB -0.033 40.792 40.800 0.042 0.000 0.959 296 D HN 0.190 nan 8.370 nan 0.000 0.452 297 L N 0.135 121.121 121.223 -0.394 0.000 2.046 297 L HA -0.045 4.258 4.340 -0.062 0.000 0.208 297 L C 2.131 178.780 176.870 -0.370 0.000 1.077 297 L CA 1.436 55.930 54.840 -0.578 0.000 0.747 297 L CB -0.605 41.015 42.059 -0.732 0.000 0.896 297 L HN 0.201 nan 8.230 nan 0.000 0.432 298 L N -0.596 120.414 121.223 -0.356 0.000 2.042 298 L HA -0.247 4.056 4.340 -0.062 0.000 0.210 298 L C 2.681 179.299 176.870 -0.421 0.000 1.076 298 L CA 1.708 56.366 54.840 -0.303 0.000 0.749 298 L CB -0.733 41.131 42.059 -0.324 0.000 0.893 298 L HN 0.557 nan 8.230 nan 0.000 0.432 299 S N -0.923 114.275 115.700 -0.837 0.000 2.469 299 S HA -0.168 4.265 4.470 -0.062 0.000 0.238 299 S C 1.776 176.026 174.600 -0.584 0.000 0.998 299 S CA 0.934 58.258 58.200 -1.460 0.000 0.957 299 S CB -0.168 62.313 63.200 -1.199 0.000 0.764 299 S HN 0.421 nan 8.310 nan 0.000 0.514 300 K N -0.254 119.952 120.400 -0.324 0.000 2.348 300 K HA 0.362 4.646 4.320 -0.062 0.000 0.194 300 K C 1.918 178.488 176.600 -0.050 0.000 1.052 300 K CA 0.404 56.611 56.287 -0.134 0.000 1.004 300 K CB 0.003 32.451 32.500 -0.086 0.000 0.873 300 K HN 0.394 nan 8.250 nan 0.000 0.523 301 M N 0.335 119.889 119.600 -0.077 0.000 2.429 301 M HA 0.071 4.514 4.480 -0.062 0.000 0.265 301 M C 0.624 176.940 176.300 0.027 0.000 1.120 301 M CA 0.837 56.133 55.300 -0.005 0.000 1.173 301 M CB 0.254 32.821 32.600 -0.054 0.000 1.343 301 M HN -0.039 nan 8.290 nan 0.000 0.464 302 L N 2.123 123.334 121.223 -0.020 0.000 2.480 302 L HA 0.192 4.495 4.340 -0.062 0.000 0.243 302 L C -0.958 176.070 176.870 0.264 0.000 1.315 302 L CA -0.512 54.296 54.840 -0.053 0.000 1.231 302 L CB -0.461 41.663 42.059 0.108 0.000 1.444 302 L HN -0.036 nan 8.230 nan 0.000 0.409 303 V N 1.668 121.808 119.914 0.377 0.000 2.444 303 V HA 0.232 4.315 4.120 -0.062 0.000 0.294 303 V C 1.163 177.499 176.094 0.403 0.000 1.022 303 V CA -0.451 62.052 62.300 0.338 0.000 0.850 303 V CB 2.195 34.135 31.823 0.195 0.000 0.992 303 V HN 0.427 nan 8.190 nan 0.000 0.426 304 I N 1.467 122.173 120.570 0.226 0.000 2.179 304 I HA -0.093 4.040 4.170 -0.062 0.000 0.242 304 I C 1.201 177.206 176.117 -0.187 0.000 1.088 304 I CA 1.351 62.605 61.300 -0.076 0.000 1.357 304 I CB 0.123 37.944 38.000 -0.299 0.000 1.051 304 I HN 0.669 nan 8.210 nan 0.000 0.409 305 D N 1.179 121.498 120.400 -0.134 0.000 2.352 305 D HA 0.182 4.785 4.640 -0.062 0.000 0.245 305 D C 0.949 177.350 176.300 0.168 0.000 1.224 305 D CA 0.159 54.210 54.000 0.085 0.000 0.879 305 D CB 1.512 42.409 40.800 0.161 0.000 1.057 305 D HN 0.199 nan 8.370 nan 0.000 0.491 306 A N 3.190 126.133 122.820 0.205 0.000 2.070 306 A HA -0.140 4.143 4.320 -0.062 0.000 0.220 306 A C 2.202 179.873 177.584 0.146 0.000 1.159 306 A CA 1.192 53.333 52.037 0.173 0.000 0.656 306 A CB -0.138 18.960 19.000 0.164 0.000 0.800 306 A HN 0.557 nan 8.150 nan 0.000 0.453 307 S N -0.430 115.357 115.700 0.146 0.000 2.402 307 S HA -0.098 4.335 4.470 -0.062 0.000 0.229 307 S C 1.754 176.416 174.600 0.102 0.000 1.021 307 S CA 1.532 59.800 58.200 0.112 0.000 0.974 307 S CB -0.088 63.176 63.200 0.108 0.000 0.800 307 S HN 0.691 nan 8.310 nan 0.000 0.484 308 K N 0.332 120.799 120.400 0.113 0.000 2.354 308 K HA 0.163 4.446 4.320 -0.062 0.000 0.194 308 K C 0.861 177.519 176.600 0.096 0.000 1.045 308 K CA -0.175 56.169 56.287 0.095 0.000 1.026 308 K CB 0.297 32.852 32.500 0.093 0.000 0.866 308 K HN 0.123 nan 8.250 nan 0.000 0.530 309 R N 2.155 122.727 120.500 0.120 0.000 2.590 309 R HA 0.105 4.408 4.340 -0.062 0.000 0.274 309 R C 0.065 176.431 176.300 0.110 0.000 1.061 309 R CA -0.102 56.076 56.100 0.129 0.000 1.081 309 R CB 0.304 30.714 30.300 0.183 0.000 0.984 309 R HN 0.063 nan 8.270 nan 0.000 0.448 310 I N 2.942 123.568 120.570 0.094 0.000 2.993 310 I HA -0.154 3.979 4.170 -0.062 0.000 0.301 310 I C 0.362 176.544 176.117 0.109 0.000 1.229 310 I CA 0.772 62.126 61.300 0.090 0.000 1.435 310 I CB 0.652 38.694 38.000 0.070 0.000 1.328 310 I HN 0.831 nan 8.210 nan 0.000 0.584 311 S N 5.371 121.136 115.700 0.109 0.000 2.669 311 S HA 0.148 4.581 4.470 -0.062 0.000 0.270 311 S C 0.871 175.554 174.600 0.138 0.000 1.225 311 S CA -0.471 57.803 58.200 0.123 0.000 0.991 311 S CB 1.712 64.978 63.200 0.111 0.000 0.987 311 S HN 0.635 nan 8.310 nan 0.000 0.552 312 V N 0.868 120.881 119.914 0.165 0.000 2.407 312 V HA -0.150 3.933 4.120 -0.062 0.000 0.248 312 V C 1.913 178.103 176.094 0.160 0.000 1.055 312 V CA 2.341 64.738 62.300 0.162 0.000 1.049 312 V CB -0.900 31.036 31.823 0.189 0.000 0.662 312 V HN 0.927 nan 8.190 nan 0.000 0.455 313 D N -0.470 120.027 120.400 0.163 0.000 2.117 313 D HA -0.164 4.439 4.640 -0.062 0.000 0.198 313 D C 2.141 178.539 176.300 0.163 0.000 0.982 313 D CA 1.487 55.592 54.000 0.174 0.000 0.828 313 D CB -0.078 40.812 40.800 0.151 0.000 0.967 313 D HN 0.613 nan 8.370 nan 0.000 0.464 314 E N 0.730 121.012 120.200 0.137 0.000 2.110 314 E HA -0.127 4.186 4.350 -0.062 0.000 0.193 314 E C 2.098 178.801 176.600 0.172 0.000 0.988 314 E CA 0.949 57.428 56.400 0.131 0.000 0.804 314 E CB -0.001 29.766 29.700 0.111 0.000 0.745 314 E HN 0.169 nan 8.360 nan 0.000 0.458 315 A N 0.986 123.906 122.820 0.167 0.000 1.898 315 A HA -0.138 4.145 4.320 -0.062 0.000 0.216 315 A C 2.160 179.892 177.584 0.246 0.000 1.181 315 A CA 0.940 53.082 52.037 0.174 0.000 0.620 315 A CB -0.577 18.494 19.000 0.119 0.000 0.819 315 A HN 0.140 nan 8.150 nan 0.000 0.442 316 L N -0.930 120.452 121.223 0.264 0.000 2.131 316 L HA -0.228 4.075 4.340 -0.062 0.000 0.210 316 L C 2.541 179.651 176.870 0.401 0.000 1.092 316 L CA 1.418 56.492 54.840 0.391 0.000 0.759 316 L CB -0.308 42.021 42.059 0.449 0.000 0.903 316 L HN 0.489 nan 8.230 nan 0.000 0.435 317 Q N -1.926 118.021 119.800 0.245 0.000 2.360 317 Q HA 0.002 4.305 4.340 -0.062 0.000 0.202 317 Q C 0.512 176.579 176.000 0.113 0.000 0.915 317 Q CA -0.173 55.691 55.803 0.102 0.000 0.943 317 Q CB 0.156 28.899 28.738 0.009 0.000 1.064 317 Q HN 0.383 nan 8.270 nan 0.000 0.511 318 H N 1.317 120.448 119.070 0.101 0.000 2.897 318 H HA -0.009 4.528 4.556 -0.031 0.000 0.347 318 H C -1.849 173.529 175.328 0.083 0.000 1.068 318 H CA -1.223 54.875 56.048 0.084 0.000 1.426 318 H CB 1.277 31.103 29.762 0.106 0.000 1.410 318 H HN -0.096 nan 8.280 nan 0.000 0.597 319 P HA -0.187 nan 4.420 nan 0.000 0.217 319 P C 1.047 178.416 177.300 0.115 0.000 1.148 319 P CA 1.209 64.244 63.100 -0.108 0.000 0.828 319 P CB -0.172 31.390 31.700 -0.230 0.000 0.783 320 Y N -0.385 120.074 120.300 0.265 0.000 2.352 320 Y HA -0.106 4.401 4.550 -0.072 0.000 0.292 320 Y C 1.855 177.884 175.900 0.216 0.000 1.136 320 Y CA 1.240 59.464 58.100 0.206 0.000 1.227 320 Y CB -0.250 38.336 38.460 0.209 0.000 0.991 320 Y HN -0.132 nan 8.280 nan 0.000 0.545 321 I N -0.205 120.542 120.570 0.295 0.000 3.172 321 I HA -0.084 4.049 4.170 -0.062 0.000 0.278 321 I C 1.581 177.847 176.117 0.248 0.000 1.174 321 I CA 0.845 62.333 61.300 0.313 0.000 1.445 321 I CB -1.233 37.007 38.000 0.400 0.000 1.175 321 I HN 0.305 nan 8.210 nan 0.000 0.447 322 N N 2.379 121.176 118.700 0.162 0.000 2.512 322 N HA -0.130 4.573 4.740 -0.062 0.000 0.183 322 N C 1.547 177.039 175.510 -0.029 0.000 1.073 322 N CA 1.231 54.357 53.050 0.127 0.000 0.911 322 N CB -1.177 37.346 38.487 0.059 0.000 0.964 322 N HN 0.312 nan 8.380 nan 0.000 0.447 323 V N -3.743 116.040 119.914 -0.219 0.000 2.688 323 V HA -0.074 4.010 4.120 -0.062 0.000 0.256 323 V C 1.274 177.015 176.094 -0.589 0.000 1.084 323 V CA 1.067 63.090 62.300 -0.462 0.000 1.103 323 V CB -1.165 30.247 31.823 -0.684 0.000 0.688 323 V HN 0.378 nan 8.190 nan 0.000 0.480 324 W N -2.082 119.071 121.300 -0.245 0.000 3.177 324 W HA 0.396 5.025 4.660 -0.050 0.000 0.309 324 W C 0.924 177.102 176.519 -0.568 0.000 1.224 324 W CA -0.899 56.150 57.345 -0.495 0.000 1.718 324 W CB -0.121 28.837 29.460 -0.837 0.000 1.078 324 W HN 0.158 nan 8.180 nan 0.000 0.618 325 Y N 3.429 123.612 120.300 -0.195 0.000 2.805 325 Y HA -0.019 4.500 4.550 -0.053 0.000 0.331 325 Y C 0.032 176.003 175.900 0.118 0.000 1.241 325 Y CA 0.693 58.828 58.100 0.059 0.000 1.546 325 Y CB 0.142 38.672 38.460 0.118 0.000 1.248 325 Y HN -0.192 nan 8.280 nan 0.000 0.559 326 D N 8.251 128.646 120.400 -0.007 0.000 2.736 326 D HA 0.269 4.872 4.640 -0.062 0.000 0.243 326 D C -2.314 173.956 176.300 -0.049 0.000 1.304 326 D CA -2.285 51.760 54.000 0.074 0.000 0.934 326 D CB 2.186 43.059 40.800 0.123 0.000 1.382 326 D HN 0.203 nan 8.370 nan 0.000 0.571 327 P HA -0.163 nan 4.420 nan 0.000 0.217 327 P C 1.318 178.651 177.300 0.055 0.000 1.148 327 P CA 1.288 64.449 63.100 0.101 0.000 0.828 327 P CB 0.209 32.014 31.700 0.174 0.000 0.783 328 S N -1.281 114.447 115.700 0.046 0.000 2.447 328 S HA -0.111 4.322 4.470 -0.062 0.000 0.233 328 S C 1.705 176.303 174.600 -0.004 0.000 1.006 328 S CA 1.000 59.216 58.200 0.027 0.000 0.957 328 S CB -0.766 62.445 63.200 0.018 0.000 0.773 328 S HN 0.256 nan 8.310 nan 0.000 0.507 329 E N 0.861 121.059 120.200 -0.003 0.000 2.244 329 E HA 0.351 4.664 4.350 -0.062 0.000 0.196 329 E C 1.992 178.620 176.600 0.047 0.000 0.939 329 E CA 0.564 56.961 56.400 -0.006 0.000 0.884 329 E CB -0.027 29.687 29.700 0.024 0.000 0.850 329 E HN 0.601 nan 8.360 nan 0.000 0.481 330 A N 0.870 123.638 122.820 -0.087 0.000 2.220 330 A HA 0.069 4.352 4.320 -0.062 0.000 0.211 330 A C 0.809 178.404 177.584 0.017 0.000 1.176 330 A CA 0.270 52.218 52.037 -0.148 0.000 0.834 330 A CB 0.247 18.918 19.000 -0.548 0.000 0.868 330 A HN 0.030 nan 8.150 nan 0.000 0.488 331 E N 0.028 120.270 120.200 0.070 0.000 4.017 331 E HA 0.404 4.717 4.350 -0.062 0.000 0.205 331 E C -0.289 176.395 176.600 0.140 0.000 1.054 331 E CA -0.313 56.165 56.400 0.130 0.000 1.398 331 E CB 0.982 30.775 29.700 0.156 0.000 1.164 331 E HN 0.448 nan 8.360 nan 0.000 0.445 332 A N 1.803 124.735 122.820 0.187 0.000 2.351 332 A HA 0.446 4.729 4.320 -0.062 0.000 0.257 332 A C -2.217 175.510 177.584 0.238 0.000 1.087 332 A CA -1.172 50.991 52.037 0.211 0.000 0.798 332 A CB -0.118 19.027 19.000 0.241 0.000 1.033 332 A HN -0.001 nan 8.150 nan 0.000 0.488 333 P HA 0.200 nan 4.420 nan 0.000 0.262 333 P C -2.413 174.978 177.300 0.152 0.000 1.182 333 P CA -0.339 62.847 63.100 0.143 0.000 0.761 333 P CB -0.259 31.509 31.700 0.113 0.000 0.795 334 P HA 0.137 nan 4.420 nan 0.000 0.268 334 P C -2.294 174.970 177.300 -0.061 0.000 1.205 334 P CA -0.883 62.166 63.100 -0.086 0.000 0.771 334 P CB -0.741 30.928 31.700 -0.050 0.000 0.858 335 P HA 0.191 nan 4.420 nan 0.000 0.269 335 P C -0.350 176.934 177.300 -0.028 0.000 1.209 335 P CA 0.204 63.283 63.100 -0.036 0.000 0.776 335 P CB 0.130 31.797 31.700 -0.057 0.000 0.876 336 K N 3.195 123.593 120.400 -0.004 0.000 2.347 336 K HA 0.356 4.639 4.320 -0.062 0.000 0.262 336 K C -0.046 176.545 176.600 -0.015 0.000 1.052 336 K CA -0.543 55.741 56.287 -0.006 0.000 0.946 336 K CB -0.534 31.969 32.500 0.005 0.000 1.220 336 K HN 0.467 nan 8.250 nan 0.000 0.450 337 I N 4.746 125.303 120.570 -0.021 0.000 2.396 337 I HA 0.225 4.358 4.170 -0.062 0.000 0.289 337 I C -1.145 174.963 176.117 -0.015 0.000 1.056 337 I CA -1.484 59.798 61.300 -0.030 0.000 1.365 337 I CB 1.139 39.119 38.000 -0.033 0.000 1.407 337 I HN 0.694 nan 8.210 nan 0.000 0.509 345 R N 0.452 121.012 120.500 0.099 0.000 2.585 345 R HA 0.502 4.805 4.340 -0.062 0.000 0.275 345 R C 0.255 176.534 176.300 -0.034 0.000 1.018 345 R CA 1.042 57.138 56.100 -0.007 0.000 1.072 345 R CB 0.531 30.908 30.300 0.128 0.000 0.953 345 R HN 0.559 nan 8.270 nan 0.000 0.419 346 E N 3.637 123.599 120.200 -0.396 0.000 2.244 346 E HA 0.320 4.633 4.350 -0.062 0.000 0.260 346 E C -1.256 174.959 176.600 -0.642 0.000 0.884 346 E CA -0.768 55.476 56.400 -0.261 0.000 0.777 346 E CB 1.385 31.003 29.700 -0.137 0.000 1.197 346 E HN 0.624 nan 8.360 nan 0.000 0.416 347 H N 0.103 119.087 119.070 -0.144 0.000 2.985 347 H HA 0.598 5.117 4.556 -0.062 0.000 0.360 347 H C 0.376 175.666 175.328 -0.063 0.000 1.221 347 H CA -0.098 55.716 56.048 -0.390 0.000 1.121 347 H CB 1.970 31.000 29.762 -1.221 0.000 1.854 347 H HN 0.750 nan 8.280 nan 0.000 0.551 348 T N -1.691 112.912 114.554 0.081 0.000 2.754 348 T HA 0.265 4.578 4.350 -0.062 0.000 0.286 348 T C 1.848 176.703 174.700 0.258 0.000 0.997 348 T CA -0.619 61.571 62.100 0.151 0.000 0.982 348 T CB 0.605 69.517 68.868 0.073 0.000 1.027 348 T HN 0.477 nan 8.240 nan 0.000 0.529 349 I N 0.258 120.976 120.570 0.247 0.000 2.127 349 I HA -0.150 3.983 4.170 -0.062 0.000 0.241 349 I C 2.876 179.108 176.117 0.193 0.000 1.075 349 I CA 1.901 63.372 61.300 0.285 0.000 1.334 349 I CB -0.465 37.669 38.000 0.223 0.000 1.040 349 I HN 0.750 nan 8.210 nan 0.000 0.405 350 E N 1.171 121.415 120.200 0.073 0.000 2.110 350 E HA -0.222 4.091 4.350 -0.062 0.000 0.193 350 E C 1.933 178.502 176.600 -0.052 0.000 0.988 350 E CA 1.488 57.872 56.400 -0.026 0.000 0.804 350 E CB -0.044 29.634 29.700 -0.036 0.000 0.745 350 E HN 0.440 nan 8.360 nan 0.000 0.458 351 E N -0.984 119.184 120.200 -0.052 0.000 2.047 351 E HA -0.161 4.152 4.350 -0.062 0.000 0.191 351 E C 1.902 178.353 176.600 -0.249 0.000 0.987 351 E CA 1.256 57.541 56.400 -0.191 0.000 0.799 351 E CB -0.347 29.212 29.700 -0.235 0.000 0.752 351 E HN 0.402 nan 8.360 nan 0.000 0.449 352 W N 1.499 122.747 121.300 -0.088 0.000 2.363 352 W HA -0.150 4.473 4.660 -0.062 0.000 0.296 352 W C 2.461 178.990 176.519 0.016 0.000 1.212 352 W CA 0.792 58.103 57.345 -0.057 0.000 1.260 352 W CB 0.059 29.570 29.460 0.086 0.000 1.131 352 W HN 0.014 nan 8.180 nan 0.000 0.530 353 K N 0.950 121.467 120.400 0.195 0.000 2.032 353 K HA -0.291 3.992 4.320 -0.062 0.000 0.209 353 K C 1.906 178.546 176.600 0.067 0.000 1.048 353 K CA 2.087 58.323 56.287 -0.085 0.000 0.927 353 K CB -0.320 31.791 32.500 -0.649 0.000 0.712 353 K HN 0.141 nan 8.250 nan 0.000 0.441 354 E N 0.415 120.603 120.200 -0.020 0.000 2.072 354 E HA -0.160 4.153 4.350 -0.062 0.000 0.191 354 E C 2.130 178.746 176.600 0.026 0.000 0.985 354 E CA 0.927 57.320 56.400 -0.012 0.000 0.801 354 E CB -0.037 29.619 29.700 -0.073 0.000 0.750 354 E HN 0.293 nan 8.360 nan 0.000 0.452 355 L N 0.523 121.722 121.223 -0.042 0.000 2.012 355 L HA -0.221 4.082 4.340 -0.062 0.000 0.210 355 L C 2.501 179.486 176.870 0.192 0.000 1.073 355 L CA 1.197 56.004 54.840 -0.056 0.000 0.748 355 L CB -0.348 41.471 42.059 -0.401 0.000 0.891 355 L HN 0.273 nan 8.230 nan 0.000 0.431 356 I N -1.866 118.885 120.570 0.302 0.000 2.252 356 I HA -0.325 3.808 4.170 -0.062 0.000 0.245 356 I C 2.502 178.721 176.117 0.171 0.000 1.102 356 I CA 1.219 62.758 61.300 0.398 0.000 1.385 356 I CB -0.336 37.986 38.000 0.537 0.000 1.064 356 I HN 0.177 nan 8.210 nan 0.000 0.414 357 Y N 2.097 122.308 120.300 -0.150 0.000 2.128 357 Y HA -0.282 4.231 4.550 -0.062 0.000 0.284 357 Y C 2.474 178.217 175.900 -0.261 0.000 1.154 357 Y CA 1.691 59.445 58.100 -0.577 0.000 1.149 357 Y CB -0.205 37.838 38.460 -0.696 0.000 0.976 357 Y HN -0.025 nan 8.280 nan 0.000 0.505 358 K N -0.398 119.949 120.400 -0.089 0.000 2.063 358 K HA -0.249 4.034 4.320 -0.062 0.000 0.208 358 K C 2.047 178.587 176.600 -0.099 0.000 1.048 358 K CA 1.719 57.945 56.287 -0.102 0.000 0.928 358 K CB -0.194 32.309 32.500 0.004 0.000 0.713 358 K HN 0.216 nan 8.250 nan 0.000 0.442 359 E N 0.769 120.966 120.200 -0.005 0.000 2.072 359 E HA -0.123 4.190 4.350 -0.062 0.000 0.191 359 E C 1.785 178.344 176.600 -0.068 0.000 0.985 359 E CA 0.890 57.289 56.400 -0.001 0.000 0.801 359 E CB -0.012 29.732 29.700 0.073 0.000 0.750 359 E HN -0.000 nan 8.360 nan 0.000 0.452 360 V N 0.409 120.254 119.914 -0.114 0.000 2.358 360 V HA -0.213 3.871 4.120 -0.062 0.000 0.246 360 V C 2.013 178.003 176.094 -0.175 0.000 1.047 360 V CA 1.630 63.854 62.300 -0.127 0.000 1.035 360 V CB -0.381 31.352 31.823 -0.151 0.000 0.658 360 V HN 0.371 nan 8.190 nan 0.000 0.452 361 M N -0.868 118.534 119.600 -0.330 0.000 2.561 361 M HA 0.157 4.600 4.480 -0.062 0.000 0.238 361 M C 0.896 177.099 176.300 -0.161 0.000 1.131 361 M CA 0.415 55.533 55.300 -0.303 0.000 1.046 361 M CB -1.333 30.938 32.600 -0.548 0.000 1.532 361 M HN 0.471 nan 8.290 nan 0.000 0.497 362 D N 1.251 121.579 120.400 -0.120 0.000 2.746 362 D HA -0.159 4.444 4.640 -0.062 0.000 0.236 362 D C -0.973 175.290 176.300 -0.061 0.000 1.129 362 D CA 0.375 54.334 54.000 -0.067 0.000 0.691 362 D CB -0.956 39.819 40.800 -0.042 0.000 1.077 362 D HN 0.327 nan 8.370 nan 0.000 0.432 363 L N -0.009 121.169 121.223 -0.075 0.000 2.352 363 L HA 0.515 4.818 4.340 -0.062 0.000 0.269 363 L C 1.195 178.051 176.870 -0.023 0.000 1.034 363 L CA -0.934 53.876 54.840 -0.050 0.000 0.806 363 L CB 1.386 43.408 42.059 -0.061 0.000 1.244 363 L HN 0.109 nan 8.230 nan 0.000 0.447 364 E N 0.000 120.193 120.200 -0.012 0.000 2.725 364 E HA 0.000 4.313 4.350 -0.062 0.000 0.291 364 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 364 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 364 E HN 0.000 nan 8.360 nan 0.000 0.440