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 2xik_1_A DATA FIRST_RESID 3 DATA SEQUENCE HLRGFANQHS RVDPEELFTK LDRIGKGSFG EVYKGIDNHT KEVVAIKIID DATA SEQUENCE LEEAEXEIED IQQEITVLSQ CDSPYITRYF GSYLKSTKLW IIMEYLGGGS DATA SEQUENCE ALDLLKPGPL EETYIATILR EILKGLDYLH SERKIHRDIK AANVLLSEQG DATA SEQUENCE DVKLADFGVA GQLTDTQIKR NXFVGTPFWM APEVIKQSAY DFKADIWSLG DATA SEQUENCE ITAIELAKGE PPNSDLHPMR VLFLIPKNSP PTLEGQHSKP FKEFVEACLN DATA SEQUENCE KDPRFRPTAK ELLKHKFITR YTKKTSFLTE LIDRYKRWKS 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.330 175.328 0.003 0.000 0.993 3 H CA 0.000 56.046 56.048 -0.004 0.000 1.023 3 H CB 0.000 29.765 29.762 0.005 0.000 1.292 4 L N 2.200 123.467 121.223 0.073 0.000 3.781 4 L HA -0.227 4.131 4.340 0.029 0.000 0.426 4 L C 0.859 177.814 176.870 0.143 0.000 1.197 4 L CA 0.952 55.823 54.840 0.052 0.000 0.907 4 L CB -1.518 40.512 42.059 -0.048 0.000 1.812 4 L HN 0.240 nan 8.230 nan 0.000 0.956 5 R N 0.365 120.941 120.500 0.127 0.000 2.484 5 R HA 0.354 4.712 4.340 0.029 0.000 0.293 5 R C 1.541 177.904 176.300 0.106 0.000 1.023 5 R CA 1.063 57.226 56.100 0.105 0.000 1.037 5 R CB 0.135 30.476 30.300 0.067 0.000 0.951 5 R HN 0.513 nan 8.270 nan 0.000 0.418 6 G N 4.036 112.891 108.800 0.091 0.000 2.225 6 G HA2 -0.373 3.604 3.960 0.029 0.000 0.254 6 G HA3 -0.373 3.604 3.960 0.029 0.000 0.254 6 G C 0.458 175.393 174.900 0.059 0.000 0.988 6 G CA 0.347 45.480 45.100 0.056 0.000 0.625 6 G HN 0.681 nan 8.290 nan 0.000 0.527 7 F N 2.128 122.074 119.950 -0.006 0.000 2.075 7 F HA 0.216 4.761 4.527 0.031 0.000 0.297 7 F C 2.725 178.515 175.800 -0.016 0.000 1.113 7 F CA 2.732 60.731 58.000 -0.001 0.000 1.218 7 F CB -0.543 38.490 39.000 0.055 0.000 0.984 7 F HN 0.330 nan 8.300 nan 0.000 0.472 8 A N 0.279 123.134 122.820 0.059 0.000 1.972 8 A HA -0.202 4.135 4.320 0.029 0.000 0.219 8 A C 1.839 179.356 177.584 -0.113 0.000 1.169 8 A CA 1.807 53.852 52.037 0.012 0.000 0.635 8 A CB -1.051 18.022 19.000 0.122 0.000 0.810 8 A HN 0.558 nan 8.150 nan 0.000 0.446 9 N N 0.373 119.006 118.700 -0.111 0.000 2.192 9 N HA -0.204 4.554 4.740 0.029 0.000 0.188 9 N C 1.676 177.067 175.510 -0.198 0.000 1.013 9 N CA 1.842 54.824 53.050 -0.114 0.000 0.863 9 N CB -0.404 38.038 38.487 -0.075 0.000 0.990 9 N HN 0.711 nan 8.380 nan 0.000 0.430 10 Q N -0.727 118.845 119.800 -0.380 0.000 2.369 10 Q HA 0.018 4.375 4.340 0.029 0.000 0.206 10 Q C -0.125 175.570 176.000 -0.509 0.000 0.963 10 Q CA 0.748 56.264 55.803 -0.478 0.000 0.894 10 Q CB 0.138 28.499 28.738 -0.629 0.000 0.965 10 Q HN 0.537 nan 8.270 nan 0.000 0.475 11 H N -0.759 118.194 119.070 -0.195 0.000 2.533 11 H HA 0.281 4.855 4.556 0.029 0.000 0.343 11 H C -0.563 174.663 175.328 -0.169 0.000 1.160 11 H CA -0.877 55.055 56.048 -0.194 0.000 1.218 11 H CB 1.556 31.198 29.762 -0.200 0.000 1.566 11 H HN -0.081 nan 8.280 nan 0.000 0.522 12 S N 0.759 116.389 115.700 -0.117 0.000 2.481 12 S HA 0.064 4.552 4.470 0.029 0.000 0.276 12 S C 1.108 175.712 174.600 0.007 0.000 1.247 12 S CA -0.554 57.575 58.200 -0.117 0.000 1.053 12 S CB 0.221 63.242 63.200 -0.298 0.000 0.925 12 S HN 0.492 nan 8.310 nan 0.000 0.491 13 R N 3.091 123.609 120.500 0.031 0.000 2.313 13 R HA 0.188 4.545 4.340 0.029 0.000 0.199 13 R C 0.051 176.384 176.300 0.055 0.000 0.958 13 R CA 0.063 56.191 56.100 0.047 0.000 1.047 13 R CB -0.137 30.183 30.300 0.034 0.000 0.955 13 R HN 0.526 nan 8.270 nan 0.000 0.481 14 V N 1.718 121.686 119.914 0.090 0.000 2.673 14 V HA -0.071 4.067 4.120 0.029 0.000 0.303 14 V C 0.389 176.512 176.094 0.049 0.000 1.046 14 V CA -0.310 62.038 62.300 0.080 0.000 1.126 14 V CB 0.747 32.644 31.823 0.123 0.000 0.934 14 V HN 0.171 nan 8.190 nan 0.000 0.487 15 D N 7.378 127.750 120.400 -0.047 0.000 2.363 15 D HA 0.080 4.737 4.640 0.029 0.000 0.263 15 D C -1.061 175.077 176.300 -0.270 0.000 1.258 15 D CA -1.713 52.197 54.000 -0.149 0.000 0.907 15 D CB 1.479 42.201 40.800 -0.130 0.000 1.107 15 D HN 0.313 nan 8.370 nan 0.000 0.495 16 P HA -0.105 nan 4.420 nan 0.000 0.225 16 P C 0.842 177.757 177.300 -0.641 0.000 1.148 16 P CA 0.533 63.215 63.100 -0.697 0.000 0.779 16 P CB 0.536 31.521 31.700 -1.191 0.000 0.780 17 E N -0.020 119.838 120.200 -0.570 0.000 2.274 17 E HA -0.113 4.254 4.350 0.029 0.000 0.194 17 E C 2.168 178.678 176.600 -0.151 0.000 0.996 17 E CA 1.273 57.508 56.400 -0.277 0.000 0.840 17 E CB -0.137 29.460 29.700 -0.171 0.000 0.772 17 E HN 0.493 nan 8.360 nan 0.000 0.491 18 E N 0.730 120.823 120.200 -0.178 0.000 2.086 18 E HA 0.022 4.389 4.350 0.029 0.000 0.190 18 E C 2.109 178.597 176.600 -0.187 0.000 0.975 18 E CA 0.472 56.785 56.400 -0.144 0.000 0.813 18 E CB -0.490 29.135 29.700 -0.125 0.000 0.768 18 E HN 0.149 nan 8.360 nan 0.000 0.457 19 L N -1.545 119.511 121.223 -0.278 0.000 2.209 19 L HA 0.277 4.634 4.340 0.029 0.000 0.207 19 L C 0.103 176.577 176.870 -0.660 0.000 1.094 19 L CA 0.184 54.735 54.840 -0.482 0.000 0.790 19 L CB 0.238 41.914 42.059 -0.638 0.000 0.932 19 L HN 0.192 nan 8.230 nan 0.000 0.447 20 F N -1.147 118.695 119.950 -0.179 0.000 2.532 20 F HA 0.326 4.871 4.527 0.031 0.000 0.321 20 F C 0.294 176.097 175.800 0.006 0.000 1.089 20 F CA -0.745 57.218 58.000 -0.061 0.000 0.926 20 F CB 1.728 40.744 39.000 0.026 0.000 1.168 20 F HN -0.416 nan 8.300 nan 0.000 0.459 21 T N 2.977 117.657 114.554 0.209 0.000 2.753 21 T HA 0.180 4.548 4.350 0.029 0.000 0.297 21 T C -0.200 174.598 174.700 0.163 0.000 0.981 21 T CA -0.661 61.521 62.100 0.136 0.000 0.956 21 T CB 0.279 69.184 68.868 0.062 0.000 0.936 21 T HN 0.395 nan 8.240 nan 0.000 0.463 22 K N 4.611 125.110 120.400 0.164 0.000 2.322 22 K HA 0.474 4.812 4.320 0.029 0.000 0.283 22 K C -0.412 176.211 176.600 0.038 0.000 1.042 22 K CA -0.306 56.018 56.287 0.062 0.000 0.958 22 K CB 0.490 32.975 32.500 -0.025 0.000 0.984 22 K HN 0.501 nan 8.250 nan 0.000 0.473 23 L N 1.511 122.767 121.223 0.055 0.000 2.777 23 L HA 0.360 4.717 4.340 0.029 0.000 0.241 23 L C 0.398 177.360 176.870 0.154 0.000 1.854 23 L CA -0.450 54.437 54.840 0.079 0.000 2.070 23 L CB 0.230 42.320 42.059 0.051 0.000 2.441 23 L HN 0.751 nan 8.230 nan 0.000 0.587 24 D N 0.294 120.771 120.400 0.129 0.000 2.399 24 D HA 0.179 4.836 4.640 0.029 0.000 0.241 24 D C 0.042 176.422 176.300 0.133 0.000 1.133 24 D CA -0.298 53.781 54.000 0.131 0.000 0.890 24 D CB 0.385 41.231 40.800 0.076 0.000 1.201 24 D HN 0.418 nan 8.370 nan 0.000 0.432 25 R N 1.020 121.528 120.500 0.013 0.000 2.442 25 R HA 0.322 4.679 4.340 0.029 0.000 0.291 25 R C 0.326 176.556 176.300 -0.117 0.000 1.069 25 R CA -0.119 55.816 56.100 -0.276 0.000 1.022 25 R CB 0.519 30.578 30.300 -0.401 0.000 0.976 25 R HN 0.479 nan 8.270 nan 0.000 0.443 26 I N 2.223 122.727 120.570 -0.109 0.000 4.187 26 I HA 0.327 4.514 4.170 0.029 0.000 0.326 26 I C 0.993 177.082 176.117 -0.047 0.000 1.302 26 I CA 0.578 61.869 61.300 -0.015 0.000 1.196 26 I CB 0.083 38.130 38.000 0.077 0.000 1.095 26 I HN 0.994 nan 8.210 nan 0.000 0.411 27 G N 0.925 109.660 108.800 -0.109 0.000 2.335 27 G HA2 0.423 4.400 3.960 0.029 0.000 0.291 27 G HA3 0.423 4.400 3.960 0.029 0.000 0.291 27 G C -1.357 173.463 174.900 -0.133 0.000 1.261 27 G CA -0.212 44.828 45.100 -0.100 0.000 0.871 27 G HN 0.403 nan 8.290 nan 0.000 0.491 28 K N -1.124 119.213 120.400 -0.106 0.000 2.395 28 K HA 0.844 5.181 4.320 0.029 0.000 0.247 28 K C 0.085 176.627 176.600 -0.096 0.000 0.973 28 K CA -0.377 55.849 56.287 -0.103 0.000 0.828 28 K CB 2.237 34.683 32.500 -0.090 0.000 1.272 28 K HN 1.152 nan 8.250 nan 0.000 0.439 29 G N -0.538 108.209 108.800 -0.089 0.000 2.735 29 G HA2 0.482 4.459 3.960 0.029 0.000 0.301 29 G HA3 0.482 4.459 3.960 0.029 0.000 0.301 29 G C 0.654 175.441 174.900 -0.188 0.000 1.279 29 G CA -0.554 44.479 45.100 -0.111 0.000 1.019 29 G HN 0.757 nan 8.290 nan 0.000 0.497 30 S N -1.274 114.219 115.700 -0.346 0.000 2.400 30 S HA 0.026 4.513 4.470 0.029 0.000 0.232 30 S C 1.405 175.542 174.600 -0.772 0.000 1.025 30 S CA 1.833 59.631 58.200 -0.669 0.000 0.993 30 S CB -0.398 62.169 63.200 -1.055 0.000 0.808 30 S HN 0.437 nan 8.310 nan 0.000 0.478 31 F N -0.647 119.308 119.950 0.009 0.000 2.798 31 F HA 0.507 5.048 4.527 0.023 0.000 0.328 31 F C 0.997 176.809 175.800 0.021 0.000 1.098 31 F CA -0.318 57.694 58.000 0.020 0.000 1.172 31 F CB 0.649 39.670 39.000 0.034 0.000 1.072 31 F HN 0.326 nan 8.300 nan 0.000 0.555 32 G N -0.475 108.396 108.800 0.119 0.000 2.619 32 G HA2 0.483 4.461 3.960 0.029 0.000 0.305 32 G HA3 0.483 4.461 3.960 0.029 0.000 0.305 32 G C -1.575 173.335 174.900 0.016 0.000 1.330 32 G CA -0.673 44.477 45.100 0.083 0.000 0.789 32 G HN -0.218 nan 8.290 nan 0.000 0.487 33 E N -0.086 120.120 120.200 0.009 0.000 2.231 33 E HA 0.510 4.877 4.350 0.029 0.000 0.277 33 E C -0.428 176.098 176.600 -0.124 0.000 0.999 33 E CA -0.529 55.805 56.400 -0.109 0.000 0.827 33 E CB 2.241 31.823 29.700 -0.197 0.000 1.101 33 E HN 0.246 nan 8.360 nan 0.000 0.393 34 V N 3.726 123.518 119.914 -0.203 0.000 2.439 34 V HA 0.315 4.452 4.120 0.029 0.000 0.282 34 V C -0.609 175.341 176.094 -0.240 0.000 1.039 34 V CA -0.537 61.696 62.300 -0.111 0.000 0.913 34 V CB 0.066 31.861 31.823 -0.045 0.000 0.983 34 V HN 0.520 nan 8.190 nan 0.000 0.460 35 Y N 2.180 122.445 120.300 -0.059 0.000 2.562 35 Y HA 0.514 5.081 4.550 0.029 0.000 0.343 35 Y C 0.282 176.186 175.900 0.007 0.000 1.025 35 Y CA -0.944 57.127 58.100 -0.049 0.000 1.082 35 Y CB 1.825 40.202 38.460 -0.138 0.000 1.264 35 Y HN 0.462 nan 8.280 nan 0.000 0.478 36 K N 0.865 121.385 120.400 0.200 0.000 2.174 36 K HA 0.683 5.020 4.320 0.029 0.000 0.275 36 K C -0.398 176.243 176.600 0.069 0.000 1.015 36 K CA -0.259 56.099 56.287 0.119 0.000 0.933 36 K CB 0.727 33.261 32.500 0.056 0.000 1.025 36 K HN 0.924 nan 8.250 nan 0.000 0.463 37 G N 0.916 109.731 108.800 0.025 0.000 2.695 37 G HA2 0.590 4.567 3.960 0.029 0.000 0.290 37 G HA3 0.590 4.567 3.960 0.029 0.000 0.290 37 G C -1.324 173.608 174.900 0.053 0.000 1.410 37 G CA -0.718 44.419 45.100 0.061 0.000 0.844 37 G HN 0.593 nan 8.290 nan 0.000 0.478 38 I N -1.698 118.942 120.570 0.118 0.000 2.478 38 I HA 0.550 4.737 4.170 0.029 0.000 0.287 38 I C -0.655 175.551 176.117 0.147 0.000 1.042 38 I CA -1.412 59.940 61.300 0.086 0.000 1.067 38 I CB 1.295 39.300 38.000 0.009 0.000 1.233 38 I HN 0.673 nan 8.210 nan 0.000 0.431 39 D N 4.425 124.897 120.400 0.120 0.000 2.348 39 D HA 0.065 4.722 4.640 0.029 0.000 0.259 39 D C 0.883 177.076 176.300 -0.177 0.000 1.296 39 D CA 0.120 54.066 54.000 -0.091 0.000 0.931 39 D CB 0.624 41.393 40.800 -0.052 0.000 1.067 39 D HN 0.633 nan 8.370 nan 0.000 0.503 40 N N 2.653 121.212 118.700 -0.235 0.000 2.133 40 N HA -0.282 4.476 4.740 0.029 0.000 0.193 40 N C 1.811 177.230 175.510 -0.151 0.000 1.012 40 N CA 2.050 54.999 53.050 -0.168 0.000 0.871 40 N CB -0.911 37.470 38.487 -0.176 0.000 1.011 40 N HN 0.785 nan 8.380 nan 0.000 0.435 41 H N -0.354 118.602 119.070 -0.190 0.000 2.268 41 H HA 0.029 4.602 4.556 0.029 0.000 0.304 41 H C 2.416 177.680 175.328 -0.107 0.000 1.064 41 H CA 2.164 58.128 56.048 -0.141 0.000 1.316 41 H CB -1.221 28.450 29.762 -0.152 0.000 1.386 41 H HN 0.480 nan 8.280 nan 0.000 0.496 42 T N -3.292 111.195 114.554 -0.112 0.000 3.067 42 T HA 0.306 4.674 4.350 0.029 0.000 0.261 42 T C 1.989 176.647 174.700 -0.070 0.000 1.110 42 T CA 2.668 64.716 62.100 -0.087 0.000 1.113 42 T CB -0.280 68.530 68.868 -0.097 0.000 0.917 42 T HN 1.537 nan 8.240 nan 0.000 0.499 43 K N -1.011 119.347 120.400 -0.071 0.000 3.606 43 K HA -0.160 4.177 4.320 0.029 0.000 0.289 43 K C 0.417 176.992 176.600 -0.043 0.000 1.221 43 K CA 2.498 58.754 56.287 -0.052 0.000 1.028 43 K CB -2.763 29.710 32.500 -0.044 0.000 1.299 43 K HN 1.529 nan 8.250 nan 0.000 0.454 44 E N 0.429 120.600 120.200 -0.048 0.000 2.442 44 E HA 0.483 4.851 4.350 0.029 0.000 0.262 44 E C 0.888 177.472 176.600 -0.027 0.000 1.004 44 E CA 0.130 56.505 56.400 -0.042 0.000 0.928 44 E CB 0.048 29.707 29.700 -0.069 0.000 0.937 44 E HN 1.956 nan 8.360 nan 0.000 0.446 45 V N 0.397 120.289 119.914 -0.037 0.000 2.572 45 V HA 0.612 4.750 4.120 0.029 0.000 0.291 45 V C 0.577 176.688 176.094 0.029 0.000 1.039 45 V CA 0.087 62.329 62.300 -0.096 0.000 1.055 45 V CB 0.051 31.699 31.823 -0.291 0.000 0.969 45 V HN 1.255 nan 8.190 nan 0.000 0.482 46 V N 1.279 121.227 119.914 0.056 0.000 3.130 46 V HA 1.031 5.168 4.120 0.029 0.000 0.310 46 V C 0.009 176.243 176.094 0.233 0.000 1.158 46 V CA -0.579 61.850 62.300 0.215 0.000 1.029 46 V CB 1.541 33.492 31.823 0.213 0.000 1.057 46 V HN 1.640 nan 8.190 nan 0.000 0.436 47 A N 2.864 125.856 122.820 0.286 0.000 2.288 47 A HA 0.894 5.232 4.320 0.029 0.000 0.320 47 A C -0.573 177.086 177.584 0.125 0.000 1.217 47 A CA -0.634 51.545 52.037 0.236 0.000 0.840 47 A CB 0.430 19.569 19.000 0.232 0.000 1.179 47 A HN 0.892 nan 8.150 nan 0.000 0.504 48 I N 2.249 122.861 120.570 0.069 0.000 2.362 48 I HA 0.343 4.530 4.170 0.029 0.000 0.289 48 I C 0.155 176.272 176.117 0.000 0.000 0.994 48 I CA -0.441 60.839 61.300 -0.033 0.000 1.158 48 I CB 1.825 39.705 38.000 -0.200 0.000 1.315 48 I HN 0.618 nan 8.210 nan 0.000 0.451 49 K N 7.163 127.566 120.400 0.005 0.000 2.263 49 K HA 0.560 4.897 4.320 0.029 0.000 0.272 49 K C -1.137 175.441 176.600 -0.036 0.000 1.033 49 K CA -0.617 55.689 56.287 0.033 0.000 0.884 49 K CB 1.032 33.585 32.500 0.088 0.000 1.107 49 K HN 0.513 nan 8.250 nan 0.000 0.460 50 I N 6.186 126.714 120.570 -0.069 0.000 2.312 50 I HA 0.289 4.476 4.170 0.029 0.000 0.290 50 I C -0.266 175.869 176.117 0.030 0.000 1.008 50 I CA -0.290 60.919 61.300 -0.152 0.000 1.226 50 I CB 1.195 38.958 38.000 -0.395 0.000 1.371 50 I HN 0.458 nan 8.210 nan 0.000 0.468 51 I N 5.467 126.085 120.570 0.080 0.000 2.378 51 I HA 0.232 4.419 4.170 0.029 0.000 0.291 51 I C -0.255 175.930 176.117 0.113 0.000 0.992 51 I CA -0.572 60.800 61.300 0.121 0.000 1.154 51 I CB 1.438 39.523 38.000 0.142 0.000 1.315 51 I HN 0.495 nan 8.210 nan 0.000 0.448 52 D N 7.113 127.573 120.400 0.101 0.000 2.380 52 D HA 0.192 4.850 4.640 0.029 0.000 0.230 52 D C 0.941 177.280 176.300 0.065 0.000 1.154 52 D CA -0.187 53.865 54.000 0.087 0.000 0.859 52 D CB 1.311 42.157 40.800 0.077 0.000 1.045 52 D HN 0.496 nan 8.370 nan 0.000 0.495 53 L N 3.265 124.521 121.223 0.056 0.000 2.201 53 L HA -0.129 4.229 4.340 0.029 0.000 0.212 53 L C 2.743 179.606 176.870 -0.012 0.000 1.105 53 L CA 1.282 56.127 54.840 0.008 0.000 0.775 53 L CB -0.414 41.648 42.059 0.006 0.000 0.913 53 L HN 0.461 nan 8.230 nan 0.000 0.440 54 E N 0.765 120.972 120.200 0.011 0.000 2.106 54 E HA -0.189 4.179 4.350 0.029 0.000 0.192 54 E C 2.178 178.784 176.600 0.010 0.000 0.984 54 E CA 1.464 57.867 56.400 0.005 0.000 0.806 54 E CB -0.839 28.871 29.700 0.017 0.000 0.750 54 E HN 0.655 nan 8.360 nan 0.000 0.458 55 E N 0.034 120.250 120.200 0.027 0.000 2.046 55 E HA 0.407 4.774 4.350 0.029 0.000 0.190 55 E C 2.073 178.695 176.600 0.038 0.000 0.982 55 E CA 1.088 57.510 56.400 0.036 0.000 0.800 55 E CB -0.435 29.296 29.700 0.051 0.000 0.756 55 E HN 0.978 nan 8.360 nan 0.000 0.449 56 A N 0.699 123.542 122.820 0.039 0.000 2.929 56 A HA 0.416 4.753 4.320 0.029 0.000 0.279 56 A C 0.584 178.150 177.584 -0.030 0.000 1.418 56 A CA 0.050 52.108 52.037 0.036 0.000 1.035 56 A CB -0.547 18.495 19.000 0.070 0.000 1.047 56 A HN 0.493 nan 8.150 nan 0.000 0.609 60 I N 1.845 122.310 120.570 -0.174 0.000 2.335 60 I HA -0.136 4.051 4.170 0.029 0.000 0.251 60 I C 2.004 178.022 176.117 -0.166 0.000 1.129 60 I CA 2.291 63.454 61.300 -0.228 0.000 1.402 60 I CB 0.037 37.871 38.000 -0.276 0.000 1.069 60 I HN 0.505 nan 8.210 nan 0.000 0.424 61 E N 0.043 120.184 120.200 -0.098 0.000 2.106 61 E HA -0.204 4.163 4.350 0.029 0.000 0.192 61 E C 1.652 178.235 176.600 -0.028 0.000 0.984 61 E CA 1.383 57.761 56.400 -0.037 0.000 0.806 61 E CB -0.134 29.561 29.700 -0.008 0.000 0.750 61 E HN 0.595 nan 8.360 nan 0.000 0.458 62 D N 0.518 120.883 120.400 -0.059 0.000 2.149 62 D HA -0.102 4.556 4.640 0.029 0.000 0.201 62 D C 2.030 178.238 176.300 -0.153 0.000 0.972 62 D CA 0.705 54.705 54.000 -0.000 0.000 0.835 62 D CB -0.125 40.782 40.800 0.178 0.000 0.966 62 D HN 0.224 nan 8.370 nan 0.000 0.476 63 I N 0.832 121.098 120.570 -0.508 0.000 2.179 63 I HA -0.294 3.893 4.170 0.029 0.000 0.242 63 I C 2.595 178.682 176.117 -0.050 0.000 1.088 63 I CA 0.989 61.998 61.300 -0.484 0.000 1.357 63 I CB -0.148 37.573 38.000 -0.465 0.000 1.051 63 I HN -0.101 nan 8.210 nan 0.000 0.409 64 Q N 0.994 120.819 119.800 0.041 0.000 2.096 64 Q HA -0.297 4.061 4.340 0.029 0.000 0.204 64 Q C 2.066 178.105 176.000 0.065 0.000 0.982 64 Q CA 2.004 57.888 55.803 0.136 0.000 0.850 64 Q CB -0.318 28.518 28.738 0.164 0.000 0.901 64 Q HN 0.422 nan 8.270 nan 0.000 0.422 65 Q N 0.422 120.250 119.800 0.047 0.000 2.061 65 Q HA -0.205 4.152 4.340 0.029 0.000 0.204 65 Q C 1.939 177.972 176.000 0.054 0.000 0.984 65 Q CA 2.267 58.101 55.803 0.052 0.000 0.846 65 Q CB -0.367 28.415 28.738 0.073 0.000 0.902 65 Q HN 0.615 nan 8.270 nan 0.000 0.421 66 E N -0.527 119.733 120.200 0.100 0.000 2.085 66 E HA -0.202 4.165 4.350 0.029 0.000 0.194 66 E C 1.908 178.494 176.600 -0.024 0.000 0.994 66 E CA 1.380 57.853 56.400 0.121 0.000 0.801 66 E CB -0.191 29.663 29.700 0.257 0.000 0.743 66 E HN 0.514 nan 8.360 nan 0.000 0.453 67 I N 0.623 121.168 120.570 -0.042 0.000 2.127 67 I HA -0.298 3.890 4.170 0.029 0.000 0.241 67 I C 2.564 178.510 176.117 -0.285 0.000 1.075 67 I CA 1.627 62.819 61.300 -0.179 0.000 1.334 67 I CB -0.546 37.465 38.000 0.018 0.000 1.040 67 I HN 0.134 nan 8.210 nan 0.000 0.405 68 T N 0.525 115.000 114.554 -0.131 0.000 2.607 68 T HA -0.181 4.186 4.350 0.029 0.000 0.267 68 T C 2.016 176.628 174.700 -0.147 0.000 1.049 68 T CA 1.794 63.828 62.100 -0.110 0.000 1.162 68 T CB -0.505 68.336 68.868 -0.045 0.000 0.863 68 T HN 0.091 nan 8.240 nan 0.000 0.424 69 V N 1.466 121.301 119.914 -0.132 0.000 2.252 69 V HA -0.180 3.957 4.120 0.029 0.000 0.249 69 V C 2.555 178.467 176.094 -0.304 0.000 1.056 69 V CA 1.710 63.909 62.300 -0.168 0.000 1.022 69 V CB -0.767 30.997 31.823 -0.098 0.000 0.641 69 V HN 0.403 nan 8.190 nan 0.000 0.445 70 L N 0.773 121.764 121.223 -0.388 0.000 2.079 70 L HA -0.181 4.177 4.340 0.029 0.000 0.210 70 L C 2.628 179.286 176.870 -0.354 0.000 1.081 70 L CA 1.975 56.544 54.840 -0.453 0.000 0.752 70 L CB -0.555 41.210 42.059 -0.490 0.000 0.896 70 L HN 0.588 nan 8.230 nan 0.000 0.433 71 S N -1.550 113.916 115.700 -0.390 0.000 2.489 71 S HA -0.146 4.341 4.470 0.029 0.000 0.228 71 S C 1.708 176.282 174.600 -0.044 0.000 0.995 71 S CA 0.451 58.585 58.200 -0.111 0.000 0.934 71 S CB -0.120 63.052 63.200 -0.046 0.000 0.771 71 S HN 0.502 nan 8.310 nan 0.000 0.522 72 Q N -0.209 119.540 119.800 -0.084 0.000 2.408 72 Q HA 0.241 4.598 4.340 0.029 0.000 0.205 72 Q C -0.014 175.994 176.000 0.013 0.000 0.919 72 Q CA 0.018 55.802 55.803 -0.032 0.000 0.932 72 Q CB 0.168 28.880 28.738 -0.044 0.000 1.058 72 Q HN 0.519 nan 8.270 nan 0.000 0.517 73 C N 1.686 120.973 119.300 -0.021 0.000 2.452 73 C HA 0.318 4.796 4.460 0.029 0.000 0.379 73 C C 0.164 175.158 174.990 0.008 0.000 1.275 73 C CA -0.758 58.303 59.018 0.072 0.000 2.056 73 C CB 0.398 28.108 27.740 -0.050 0.000 2.506 73 C HN 0.292 nan 8.230 nan 0.000 0.560 74 D N 1.579 121.974 120.400 -0.008 0.000 2.472 74 D HA 0.367 5.024 4.640 0.029 0.000 0.248 74 D C -0.813 175.286 176.300 -0.335 0.000 1.271 74 D CA 0.307 54.246 54.000 -0.101 0.000 0.888 74 D CB 0.696 41.499 40.800 0.005 0.000 1.337 74 D HN 0.553 nan 8.370 nan 0.000 0.526 75 S N 2.591 118.025 115.700 -0.443 0.000 2.537 75 S HA 0.570 5.057 4.470 0.029 0.000 0.270 75 S C -2.346 172.048 174.600 -0.342 0.000 1.142 75 S CA -1.177 56.692 58.200 -0.552 0.000 0.870 75 S CB 1.869 64.409 63.200 -1.100 0.000 1.112 75 S HN 0.126 nan 8.310 nan 0.000 0.466 76 P HA 0.105 nan 4.420 nan 0.000 0.242 76 P C 0.090 177.084 177.300 -0.510 0.000 1.197 76 P CA 0.600 63.436 63.100 -0.440 0.000 0.765 76 P CB -0.248 31.130 31.700 -0.537 0.000 0.936 77 Y N -0.587 119.654 120.300 -0.099 0.000 2.458 77 Y HA 0.230 4.796 4.550 0.028 0.000 0.256 77 Y C 1.093 176.997 175.900 0.006 0.000 1.159 77 Y CA -0.314 57.764 58.100 -0.037 0.000 1.261 77 Y CB 0.323 38.773 38.460 -0.017 0.000 1.119 77 Y HN -0.158 nan 8.280 nan 0.000 0.524 78 I N 0.729 121.333 120.570 0.058 0.000 2.465 78 I HA 0.158 4.345 4.170 0.029 0.000 0.291 78 I C 0.258 176.402 176.117 0.045 0.000 1.014 78 I CA -1.198 60.166 61.300 0.108 0.000 1.093 78 I CB 1.286 39.300 38.000 0.024 0.000 1.267 78 I HN 0.016 nan 8.210 nan 0.000 0.431 79 T N 4.352 118.982 114.554 0.126 0.000 2.849 79 T HA 0.085 4.452 4.350 0.029 0.000 0.289 79 T C 0.538 175.224 174.700 -0.022 0.000 1.010 79 T CA -0.281 61.861 62.100 0.070 0.000 1.161 79 T CB 0.164 69.114 68.868 0.137 0.000 0.989 79 T HN 0.460 nan 8.240 nan 0.000 0.523 80 R N 2.105 122.538 120.500 -0.110 0.000 2.539 80 R HA 0.263 4.621 4.340 0.029 0.000 0.275 80 R C -0.548 175.461 176.300 -0.484 0.000 1.077 80 R CA -0.614 55.318 56.100 -0.280 0.000 1.097 80 R CB 0.563 30.680 30.300 -0.305 0.000 1.018 80 R HN 0.783 nan 8.270 nan 0.000 0.483 81 Y N 1.815 121.769 120.300 -0.576 0.000 2.341 81 Y HA 0.236 4.804 4.550 0.029 0.000 0.337 81 Y C -0.493 175.113 175.900 -0.491 0.000 1.014 81 Y CA -0.991 56.840 58.100 -0.447 0.000 1.111 81 Y CB 0.751 39.100 38.460 -0.183 0.000 1.194 81 Y HN 0.485 nan 8.280 nan 0.000 0.462 82 F N 3.721 123.455 119.950 -0.360 0.000 2.698 82 F HA 0.585 5.129 4.527 0.029 0.000 0.304 82 F C 0.915 176.484 175.800 -0.385 0.000 1.108 82 F CA -0.091 57.754 58.000 -0.258 0.000 1.263 82 F CB 0.379 39.377 39.000 -0.004 0.000 1.013 82 F HN 0.804 nan 8.300 nan 0.000 0.532 83 G N 0.509 108.737 108.800 -0.954 0.000 2.434 83 G HA2 0.269 4.246 3.960 0.029 0.000 0.671 83 G HA3 0.269 4.246 3.960 0.029 0.000 0.671 83 G C -0.949 173.777 174.900 -0.290 0.000 1.280 83 G CA -0.658 44.083 45.100 -0.599 0.000 0.975 83 G HN 0.607 nan 8.290 nan 0.000 0.510 84 S N -1.124 114.499 115.700 -0.129 0.000 2.546 84 S HA 0.773 5.260 4.470 0.029 0.000 0.272 84 S C -1.321 173.155 174.600 -0.207 0.000 1.140 84 S CA -0.851 57.371 58.200 0.038 0.000 0.920 84 S CB 1.904 65.217 63.200 0.188 0.000 1.083 84 S HN 1.194 nan 8.310 nan 0.000 0.476 85 Y N 1.378 121.724 120.300 0.075 0.000 2.350 85 Y HA 0.653 5.219 4.550 0.028 0.000 0.338 85 Y C -0.459 175.435 175.900 -0.010 0.000 0.961 85 Y CA -1.055 57.067 58.100 0.037 0.000 1.100 85 Y CB 1.621 40.089 38.460 0.014 0.000 1.179 85 Y HN 0.701 nan 8.280 nan 0.000 0.454 86 L N 4.228 125.505 121.223 0.090 0.000 2.307 86 L HA 0.600 4.957 4.340 0.029 0.000 0.282 86 L C -0.809 176.089 176.870 0.046 0.000 1.051 86 L CA -0.702 54.177 54.840 0.065 0.000 0.804 86 L CB 1.020 43.124 42.059 0.075 0.000 1.197 86 L HN 0.568 nan 8.230 nan 0.000 0.431 87 K N 3.682 124.110 120.400 0.048 0.000 2.723 87 K HA 0.534 4.872 4.320 0.029 0.000 0.229 87 K C -0.088 176.551 176.600 0.066 0.000 1.022 87 K CA 0.490 56.785 56.287 0.012 0.000 1.045 87 K CB 0.625 33.072 32.500 -0.088 0.000 1.227 87 K HN 0.758 nan 8.250 nan 0.000 0.516 88 S N 1.666 117.404 115.700 0.064 0.000 4.059 88 S HA -0.323 4.165 4.470 0.029 0.000 0.624 88 S C 1.162 175.819 174.600 0.095 0.000 2.019 88 S CA 2.484 60.727 58.200 0.072 0.000 4.197 88 S CB -1.757 61.478 63.200 0.059 0.000 0.215 88 S HN 1.076 nan 8.310 nan 0.000 0.609 89 T N 0.513 115.120 114.554 0.088 0.000 3.160 89 T HA 0.265 4.633 4.350 0.029 0.000 0.257 89 T C 0.418 175.188 174.700 0.117 0.000 1.147 89 T CA 0.530 62.684 62.100 0.090 0.000 1.064 89 T CB -0.216 68.689 68.868 0.062 0.000 0.949 89 T HN 0.428 nan 8.240 nan 0.000 0.526 90 K N 1.376 121.865 120.400 0.148 0.000 2.159 90 K HA 0.551 4.888 4.320 0.029 0.000 0.266 90 K C -1.052 175.699 176.600 0.252 0.000 0.975 90 K CA -0.908 55.504 56.287 0.209 0.000 0.865 90 K CB 2.211 34.877 32.500 0.278 0.000 1.087 90 K HN 0.179 nan 8.250 nan 0.000 0.446 91 L N 3.178 124.551 121.223 0.249 0.000 2.325 91 L HA 0.439 4.796 4.340 0.029 0.000 0.281 91 L C -1.646 175.419 176.870 0.326 0.000 1.004 91 L CA -0.371 54.597 54.840 0.214 0.000 0.823 91 L CB 0.754 42.867 42.059 0.089 0.000 1.236 91 L HN 0.432 nan 8.230 nan 0.000 0.415 92 W N 6.674 127.998 121.300 0.040 0.000 2.316 92 W HA 0.547 5.226 4.660 0.031 0.000 0.308 92 W C -0.469 176.101 176.519 0.085 0.000 1.106 92 W CA -0.519 56.857 57.345 0.052 0.000 1.262 92 W CB 0.953 30.430 29.460 0.029 0.000 1.233 92 W HN 0.285 nan 8.180 nan 0.000 0.447 93 I N 5.762 126.474 120.570 0.236 0.000 2.328 93 I HA 0.230 4.417 4.170 0.029 0.000 0.287 93 I C -0.453 175.761 176.117 0.162 0.000 1.012 93 I CA -0.944 60.498 61.300 0.238 0.000 1.195 93 I CB 0.689 38.845 38.000 0.260 0.000 1.350 93 I HN 0.047 nan 8.210 nan 0.000 0.464 94 I N 7.560 128.203 120.570 0.122 0.000 2.315 94 I HA 0.385 4.572 4.170 0.029 0.000 0.291 94 I C 0.151 176.348 176.117 0.134 0.000 1.006 94 I CA 0.364 61.698 61.300 0.056 0.000 1.265 94 I CB 0.884 38.810 38.000 -0.123 0.000 1.387 94 I HN 0.506 nan 8.210 nan 0.000 0.475 95 M N 3.344 123.052 119.600 0.180 0.000 2.755 95 M HA 0.407 4.904 4.480 0.029 0.000 0.298 95 M C -0.069 176.389 176.300 0.262 0.000 1.251 95 M CA -0.921 54.444 55.300 0.109 0.000 0.817 95 M CB 1.727 34.396 32.600 0.116 0.000 1.760 95 M HN 0.443 nan 8.290 nan 0.000 0.473 96 E N 0.714 120.990 120.200 0.127 0.000 2.413 96 E HA -0.026 4.342 4.350 0.029 0.000 0.263 96 E C -1.759 175.008 176.600 0.278 0.000 1.015 96 E CA 0.069 56.657 56.400 0.313 0.000 0.916 96 E CB 0.669 30.441 29.700 0.119 0.000 0.947 96 E HN 0.442 nan 8.360 nan 0.000 0.440 97 Y N 5.043 125.455 120.300 0.186 0.000 2.327 97 Y HA 0.330 4.897 4.550 0.028 0.000 0.336 97 Y C -0.958 174.993 175.900 0.085 0.000 1.035 97 Y CA -0.548 57.623 58.100 0.118 0.000 1.165 97 Y CB 0.522 39.046 38.460 0.107 0.000 1.181 97 Y HN 0.418 nan 8.280 nan 0.000 0.494 98 L N 6.641 127.516 121.223 -0.580 0.000 2.401 98 L HA 0.368 4.725 4.340 0.029 0.000 0.263 98 L C 1.098 177.592 176.870 -0.626 0.000 1.004 98 L CA -0.413 54.173 54.840 -0.423 0.000 0.881 98 L CB 1.572 43.514 42.059 -0.195 0.000 1.219 98 L HN 0.967 nan 8.230 nan 0.000 0.441 99 G N 1.291 109.760 108.800 -0.553 0.000 2.625 99 G HA2 -0.095 3.883 3.960 0.029 0.000 0.214 99 G HA3 -0.095 3.883 3.960 0.029 0.000 0.214 99 G C 1.249 176.087 174.900 -0.103 0.000 1.132 99 G CA 0.732 45.657 45.100 -0.291 0.000 0.782 99 G HN 0.755 nan 8.290 nan 0.000 0.538 100 G N -0.525 108.204 108.800 -0.119 0.000 2.880 100 G HA2 0.418 4.395 3.960 0.029 0.000 0.209 100 G HA3 0.418 4.395 3.960 0.029 0.000 0.209 100 G C 1.084 175.900 174.900 -0.139 0.000 1.157 100 G CA 0.540 45.592 45.100 -0.080 0.000 0.779 100 G HN 1.159 nan 8.290 nan 0.000 0.539 101 G N -0.184 108.515 108.800 -0.168 0.000 2.553 101 G HA2 0.016 3.993 3.960 0.029 0.000 0.242 101 G HA3 0.016 3.993 3.960 0.029 0.000 0.242 101 G C 0.338 175.116 174.900 -0.204 0.000 1.277 101 G CA 0.400 45.381 45.100 -0.198 0.000 0.910 101 G HN 1.517 nan 8.290 nan 0.000 0.576 102 S N -0.392 115.168 115.700 -0.232 0.000 2.687 102 S HA 0.776 5.263 4.470 0.029 0.000 0.283 102 S C 1.623 176.092 174.600 -0.218 0.000 1.170 102 S CA 0.529 58.611 58.200 -0.197 0.000 1.008 102 S CB 1.716 64.811 63.200 -0.175 0.000 1.026 102 S HN 2.342 nan 8.310 nan 0.000 0.541 103 A N 0.649 123.369 122.820 -0.167 0.000 1.972 103 A HA 0.016 4.353 4.320 0.029 0.000 0.219 103 A C 1.972 179.458 177.584 -0.163 0.000 1.169 103 A CA 1.376 53.322 52.037 -0.152 0.000 0.635 103 A CB -0.981 17.957 19.000 -0.103 0.000 0.810 103 A HN 0.891 nan 8.150 nan 0.000 0.446 104 L N 0.105 121.235 121.223 -0.155 0.000 2.027 104 L HA -0.142 4.216 4.340 0.029 0.000 0.206 104 L C 1.720 178.471 176.870 -0.197 0.000 1.074 104 L CA 2.364 57.123 54.840 -0.135 0.000 0.745 104 L CB -0.618 41.380 42.059 -0.101 0.000 0.898 104 L HN 0.334 nan 8.230 nan 0.000 0.433 105 D N -0.264 119.970 120.400 -0.277 0.000 2.133 105 D HA -0.224 4.433 4.640 0.029 0.000 0.195 105 D C 2.231 178.175 176.300 -0.594 0.000 0.997 105 D CA 1.812 55.532 54.000 -0.466 0.000 0.840 105 D CB -0.265 40.121 40.800 -0.690 0.000 0.947 105 D HN 0.391 nan 8.370 nan 0.000 0.452 106 L N 0.149 121.083 121.223 -0.482 0.000 2.362 106 L HA -0.085 4.272 4.340 0.029 0.000 0.219 106 L C 2.342 179.041 176.870 -0.284 0.000 1.134 106 L CA 0.284 54.904 54.840 -0.367 0.000 0.807 106 L CB -0.246 41.636 42.059 -0.296 0.000 0.927 106 L HN 0.006 nan 8.230 nan 0.000 0.447 107 L N -0.664 120.409 121.223 -0.250 0.000 2.418 107 L HA -0.066 4.291 4.340 0.029 0.000 0.218 107 L C 2.469 179.178 176.870 -0.269 0.000 1.125 107 L CA 0.555 55.270 54.840 -0.208 0.000 0.835 107 L CB -0.246 41.732 42.059 -0.135 0.000 0.953 107 L HN 0.154 nan 8.230 nan 0.000 0.454 108 K N 0.429 120.613 120.400 -0.359 0.000 2.074 108 K HA -0.175 4.163 4.320 0.029 0.000 0.209 108 K C -0.512 175.525 176.600 -0.939 0.000 1.048 108 K CA 1.493 57.441 56.287 -0.565 0.000 0.926 108 K CB -1.084 31.049 32.500 -0.613 0.000 0.713 108 K HN 0.312 nan 8.250 nan 0.000 0.444 109 P HA 0.018 nan 4.420 nan 0.000 0.233 109 P C 0.112 177.187 177.300 -0.375 0.000 1.167 109 P CA 0.706 63.207 63.100 -0.999 0.000 0.770 109 P CB 0.554 31.860 31.700 -0.656 0.000 0.837 110 G N -1.061 107.571 108.800 -0.280 0.000 2.359 110 G HA2 0.198 4.175 3.960 0.029 0.000 0.293 110 G HA3 0.198 4.175 3.960 0.029 0.000 0.293 110 G C -3.334 171.497 174.900 -0.114 0.000 1.300 110 G CA -0.875 44.140 45.100 -0.141 0.000 0.888 110 G HN -0.276 nan 8.290 nan 0.000 0.541 111 P HA 0.470 nan 4.420 nan 0.000 0.274 111 P C -0.269 177.018 177.300 -0.021 0.000 1.237 111 P CA -0.266 62.821 63.100 -0.021 0.000 0.793 111 P CB 0.880 32.594 31.700 0.023 0.000 0.977 112 L N 0.631 121.860 121.223 0.010 0.000 2.289 112 L HA 0.220 4.578 4.340 0.029 0.000 0.285 112 L C 1.032 177.991 176.870 0.149 0.000 1.049 112 L CA -0.716 54.147 54.840 0.039 0.000 0.804 112 L CB 0.907 42.981 42.059 0.025 0.000 1.195 112 L HN 0.313 nan 8.230 nan 0.000 0.428 113 E N 0.938 121.294 120.200 0.260 0.000 2.404 113 E HA -0.040 4.328 4.350 0.029 0.000 0.261 113 E C 0.864 177.524 176.600 0.101 0.000 1.074 113 E CA -0.177 56.341 56.400 0.197 0.000 0.917 113 E CB 1.272 31.089 29.700 0.195 0.000 0.965 113 E HN 0.681 nan 8.360 nan 0.000 0.433 114 E N 0.236 120.443 120.200 0.011 0.000 2.130 114 E HA -0.238 4.129 4.350 0.029 0.000 0.196 114 E C 2.312 178.606 176.600 -0.509 0.000 0.998 114 E CA 1.768 58.102 56.400 -0.111 0.000 0.806 114 E CB -0.158 29.583 29.700 0.067 0.000 0.738 114 E HN 0.775 nan 8.360 nan 0.000 0.459 115 T N -1.159 112.970 114.554 -0.709 0.000 2.684 115 T HA -0.236 4.131 4.350 0.029 0.000 0.267 115 T C 1.744 176.166 174.700 -0.462 0.000 1.036 115 T CA 1.403 62.940 62.100 -0.939 0.000 1.148 115 T CB -0.700 67.768 68.868 -0.667 0.000 0.863 115 T HN 0.165 nan 8.240 nan 0.000 0.436 116 Y N 1.608 121.870 120.300 -0.063 0.000 2.163 116 Y HA 0.140 4.707 4.550 0.029 0.000 0.288 116 Y C 2.535 178.360 175.900 -0.126 0.000 1.136 116 Y CA 0.409 58.496 58.100 -0.022 0.000 1.147 116 Y CB -0.725 37.700 38.460 -0.058 0.000 0.987 116 Y HN 0.194 nan 8.280 nan 0.000 0.509 117 I N -0.253 120.303 120.570 -0.022 0.000 2.163 117 I HA -0.360 3.827 4.170 0.029 0.000 0.243 117 I C 2.600 178.573 176.117 -0.240 0.000 1.085 117 I CA 1.404 62.638 61.300 -0.109 0.000 1.347 117 I CB -0.734 37.181 38.000 -0.141 0.000 1.044 117 I HN 0.198 nan 8.210 nan 0.000 0.408 118 A N 0.320 122.862 122.820 -0.463 0.000 1.933 118 A HA -0.192 4.146 4.320 0.029 0.000 0.218 118 A C 2.380 179.732 177.584 -0.387 0.000 1.175 118 A CA 2.414 54.019 52.037 -0.719 0.000 0.628 118 A CB -1.066 17.356 19.000 -0.963 0.000 0.814 118 A HN 0.429 nan 8.150 nan 0.000 0.444 119 T N 0.174 114.585 114.554 -0.239 0.000 2.777 119 T HA -0.052 4.315 4.350 0.029 0.000 0.266 119 T C 1.798 176.459 174.700 -0.065 0.000 1.040 119 T CA 1.456 63.491 62.100 -0.108 0.000 1.141 119 T CB -0.359 68.507 68.868 -0.003 0.000 0.868 119 T HN 0.419 nan 8.240 nan 0.000 0.444 120 I N 0.741 121.280 120.570 -0.052 0.000 2.202 120 I HA -0.107 4.081 4.170 0.029 0.000 0.242 120 I C 2.270 178.356 176.117 -0.051 0.000 1.091 120 I CA 1.161 62.442 61.300 -0.031 0.000 1.368 120 I CB -0.369 37.618 38.000 -0.021 0.000 1.058 120 I HN 0.166 nan 8.210 nan 0.000 0.410 121 L N 0.178 121.345 121.223 -0.094 0.000 2.083 121 L HA -0.223 4.134 4.340 0.029 0.000 0.209 121 L C 2.763 179.595 176.870 -0.063 0.000 1.083 121 L CA 1.241 56.033 54.840 -0.080 0.000 0.752 121 L CB -0.598 41.343 42.059 -0.196 0.000 0.899 121 L HN 0.251 nan 8.230 nan 0.000 0.433 122 R N 0.140 120.574 120.500 -0.110 0.000 2.073 122 R HA -0.168 4.189 4.340 0.029 0.000 0.234 122 R C 2.163 178.416 176.300 -0.079 0.000 1.134 122 R CA 1.426 57.476 56.100 -0.082 0.000 0.952 122 R CB 0.026 30.267 30.300 -0.099 0.000 0.850 122 R HN 0.300 nan 8.270 nan 0.000 0.433 123 E N 0.562 120.727 120.200 -0.059 0.000 2.107 123 E HA -0.143 4.224 4.350 0.029 0.000 0.191 123 E C 2.095 178.650 176.600 -0.075 0.000 0.982 123 E CA 0.943 57.312 56.400 -0.051 0.000 0.809 123 E CB -0.165 29.569 29.700 0.056 0.000 0.756 123 E HN 0.466 nan 8.360 nan 0.000 0.459 124 I N 0.949 121.497 120.570 -0.037 0.000 2.163 124 I HA -0.281 3.907 4.170 0.029 0.000 0.243 124 I C 2.452 178.539 176.117 -0.050 0.000 1.085 124 I CA 0.950 62.234 61.300 -0.027 0.000 1.347 124 I CB -0.309 37.686 38.000 -0.008 0.000 1.044 124 I HN 0.033 nan 8.210 nan 0.000 0.408 125 L N 0.409 121.610 121.223 -0.037 0.000 2.083 125 L HA -0.226 4.131 4.340 0.029 0.000 0.209 125 L C 2.511 179.306 176.870 -0.125 0.000 1.083 125 L CA 1.490 56.312 54.840 -0.030 0.000 0.752 125 L CB -0.483 41.600 42.059 0.040 0.000 0.899 125 L HN 0.182 nan 8.230 nan 0.000 0.433 126 K N -0.323 119.916 120.400 -0.269 0.000 2.097 126 K HA -0.096 4.241 4.320 0.029 0.000 0.205 126 K C 2.141 178.498 176.600 -0.406 0.000 1.050 126 K CA 1.177 57.155 56.287 -0.515 0.000 0.938 126 K CB -0.420 31.388 32.500 -1.153 0.000 0.718 126 K HN 0.391 nan 8.250 nan 0.000 0.442 127 G N 1.275 109.930 108.800 -0.242 0.000 2.402 127 G HA2 -0.203 3.774 3.960 0.029 0.000 0.216 127 G HA3 -0.203 3.774 3.960 0.029 0.000 0.216 127 G C 1.472 176.396 174.900 0.041 0.000 1.162 127 G CA 0.460 45.586 45.100 0.044 0.000 0.777 127 G HN 0.075 nan 8.290 nan 0.000 0.539 128 L N 0.438 121.607 121.223 -0.089 0.000 2.056 128 L HA -0.053 4.304 4.340 0.029 0.000 0.207 128 L C 2.557 179.184 176.870 -0.404 0.000 1.078 128 L CA 1.508 56.163 54.840 -0.309 0.000 0.749 128 L CB -0.391 41.495 42.059 -0.289 0.000 0.901 128 L HN 0.246 nan 8.230 nan 0.000 0.433 129 D N -0.656 119.644 120.400 -0.167 0.000 2.123 129 D HA -0.300 4.358 4.640 0.029 0.000 0.196 129 D C 2.084 178.370 176.300 -0.024 0.000 0.992 129 D CA 1.399 55.353 54.000 -0.076 0.000 0.833 129 D CB -0.107 40.672 40.800 -0.035 0.000 0.954 129 D HN 0.327 nan 8.370 nan 0.000 0.455 130 Y N 0.715 120.981 120.300 -0.057 0.000 2.114 130 Y HA -0.113 4.454 4.550 0.028 0.000 0.284 130 Y C 2.059 177.968 175.900 0.015 0.000 1.143 130 Y CA 1.593 59.698 58.100 0.009 0.000 1.135 130 Y CB -0.475 38.028 38.460 0.072 0.000 0.980 130 Y HN 0.012 nan 8.280 nan 0.000 0.499 131 L N -0.414 120.795 121.223 -0.023 0.000 1.990 131 L HA -0.334 4.024 4.340 0.029 0.000 0.213 131 L C 2.511 179.380 176.870 -0.002 0.000 1.072 131 L CA 2.134 56.956 54.840 -0.030 0.000 0.755 131 L CB -0.968 41.199 42.059 0.179 0.000 0.889 131 L HN 0.415 nan 8.230 nan 0.000 0.432 132 H N -0.959 118.073 119.070 -0.064 0.000 2.387 132 H HA -0.150 4.422 4.556 0.028 0.000 0.299 132 H C 2.550 177.740 175.328 -0.230 0.000 1.099 132 H CA 1.170 57.135 56.048 -0.140 0.000 1.315 132 H CB 0.013 29.664 29.762 -0.184 0.000 1.380 132 H HN 0.451 nan 8.280 nan 0.000 0.513 133 S N 0.714 116.346 115.700 -0.113 0.000 2.423 133 S HA -0.110 4.377 4.470 0.029 0.000 0.231 133 S C 1.621 176.109 174.600 -0.186 0.000 1.014 133 S CA 0.924 59.030 58.200 -0.157 0.000 0.965 133 S CB 0.118 63.235 63.200 -0.140 0.000 0.785 133 S HN 0.335 nan 8.310 nan 0.000 0.495 134 E N 1.061 121.105 120.200 -0.261 0.000 2.476 134 E HA 0.185 4.552 4.350 0.029 0.000 0.191 134 E C 0.206 176.737 176.600 -0.115 0.000 1.064 134 E CA -0.075 56.183 56.400 -0.236 0.000 0.866 134 E CB -0.167 29.298 29.700 -0.392 0.000 0.952 134 E HN 0.585 nan 8.360 nan 0.000 0.492 135 R N 0.214 120.668 120.500 -0.077 0.000 3.776 135 R HA -0.174 4.184 4.340 0.029 0.000 0.312 135 R C -0.152 176.162 176.300 0.024 0.000 1.181 135 R CA 0.780 56.863 56.100 -0.028 0.000 0.836 135 R CB -1.837 28.444 30.300 -0.031 0.000 1.324 135 R HN 0.037 nan 8.270 nan 0.000 0.501 136 K N 0.828 121.262 120.400 0.057 0.000 2.138 136 K HA 0.573 4.910 4.320 0.029 0.000 0.263 136 K C -0.018 176.732 176.600 0.250 0.000 0.965 136 K CA -0.555 55.805 56.287 0.122 0.000 0.868 136 K CB 1.286 33.844 32.500 0.097 0.000 1.083 136 K HN 0.028 nan 8.250 nan 0.000 0.443 137 I N 2.255 122.975 120.570 0.250 0.000 2.436 137 I HA 0.127 4.315 4.170 0.029 0.000 0.289 137 I C 1.250 177.560 176.117 0.322 0.000 1.010 137 I CA -0.701 60.792 61.300 0.320 0.000 1.098 137 I CB 1.540 39.697 38.000 0.261 0.000 1.266 137 I HN 0.757 nan 8.210 nan 0.000 0.434 138 H N 6.522 125.751 119.070 0.264 0.000 2.299 138 H HA -0.017 4.556 4.556 0.028 0.000 0.302 138 H C 0.958 176.336 175.328 0.083 0.000 1.078 138 H CA 2.056 58.203 56.048 0.165 0.000 1.323 138 H CB 0.432 30.242 29.762 0.081 0.000 1.381 138 H HN 0.647 nan 8.280 nan 0.000 0.498 139 R N -0.740 119.937 120.500 0.295 0.000 3.922 139 R HA -0.181 4.176 4.340 0.029 0.000 0.447 139 R C -0.449 175.930 176.300 0.131 0.000 1.035 139 R CA 1.187 57.387 56.100 0.166 0.000 1.289 139 R CB -1.532 28.839 30.300 0.119 0.000 1.906 139 R HN 0.321 nan 8.270 nan 0.000 0.540 140 D N 0.042 120.614 120.400 0.287 0.000 2.992 140 D HA 0.193 4.851 4.640 0.029 0.000 0.372 140 D C -0.563 175.686 176.300 -0.086 0.000 1.374 140 D CA -0.296 53.752 54.000 0.079 0.000 0.769 140 D CB 0.386 41.181 40.800 -0.009 0.000 1.215 140 D HN 0.059 nan 8.370 nan 0.000 0.473 141 I N 2.609 123.084 120.570 -0.158 0.000 2.517 141 I HA 0.169 4.357 4.170 0.029 0.000 0.285 141 I C 0.588 176.521 176.117 -0.308 0.000 1.106 141 I CA 0.456 61.564 61.300 -0.319 0.000 1.402 141 I CB -0.070 37.825 38.000 -0.175 0.000 1.399 141 I HN 0.234 nan 8.210 nan 0.000 0.535 142 K N 4.077 124.218 120.400 -0.432 0.000 2.642 142 K HA 0.584 4.922 4.320 0.029 0.000 0.290 142 K C 0.005 176.407 176.600 -0.331 0.000 1.006 142 K CA -0.637 55.281 56.287 -0.615 0.000 0.869 142 K CB 0.967 32.558 32.500 -1.516 0.000 1.499 142 K HN 0.214 nan 8.250 nan 0.000 0.403 143 A N 1.079 123.796 122.820 -0.172 0.000 1.940 143 A HA -0.143 4.195 4.320 0.029 0.000 0.219 143 A C 2.212 179.699 177.584 -0.162 0.000 1.176 143 A CA 2.389 54.361 52.037 -0.108 0.000 0.631 143 A CB -1.095 17.890 19.000 -0.025 0.000 0.814 143 A HN 0.861 nan 8.150 nan 0.000 0.446 144 A N -0.157 122.535 122.820 -0.213 0.000 2.019 144 A HA -0.150 4.188 4.320 0.029 0.000 0.219 144 A C 1.584 179.051 177.584 -0.195 0.000 1.164 144 A CA 1.660 53.577 52.037 -0.200 0.000 0.644 144 A CB -0.414 18.453 19.000 -0.221 0.000 0.805 144 A HN 0.527 nan 8.150 nan 0.000 0.449 145 N N -0.610 117.954 118.700 -0.226 0.000 2.270 145 N HA 0.152 4.909 4.740 0.029 0.000 0.198 145 N C -0.613 174.796 175.510 -0.169 0.000 1.117 145 N CA 0.232 53.163 53.050 -0.198 0.000 0.845 145 N CB 0.779 39.132 38.487 -0.223 0.000 0.980 145 N HN 0.178 nan 8.380 nan 0.000 0.486 146 V N 2.376 122.199 119.914 -0.152 0.000 2.328 146 V HA 0.386 4.523 4.120 0.029 0.000 0.278 146 V C 0.054 176.090 176.094 -0.097 0.000 1.021 146 V CA -0.587 61.648 62.300 -0.109 0.000 0.838 146 V CB 1.441 33.204 31.823 -0.100 0.000 0.999 146 V HN 0.003 nan 8.190 nan 0.000 0.447 147 L N 5.681 126.861 121.223 -0.071 0.000 2.330 147 L HA 0.694 5.052 4.340 0.029 0.000 0.271 147 L C -0.914 175.916 176.870 -0.066 0.000 1.013 147 L CA -0.817 53.974 54.840 -0.082 0.000 0.816 147 L CB 1.988 44.001 42.059 -0.077 0.000 1.287 147 L HN 0.385 nan 8.230 nan 0.000 0.435 148 L N 0.845 122.013 121.223 -0.090 0.000 2.362 148 L HA 0.459 4.816 4.340 0.029 0.000 0.271 148 L C 0.295 177.116 176.870 -0.081 0.000 1.002 148 L CA -0.088 54.710 54.840 -0.070 0.000 0.818 148 L CB 2.144 44.159 42.059 -0.072 0.000 1.298 148 L HN 0.711 nan 8.230 nan 0.000 0.420 149 S N 0.289 115.959 115.700 -0.050 0.000 2.634 149 S HA 0.239 4.726 4.470 0.029 0.000 0.261 149 S C 0.702 175.286 174.600 -0.027 0.000 1.271 149 S CA -0.426 57.748 58.200 -0.044 0.000 0.985 149 S CB 0.618 63.812 63.200 -0.011 0.000 0.968 149 S HN 0.688 nan 8.310 nan 0.000 0.568 150 E N -0.058 120.141 120.200 -0.002 0.000 2.472 150 E HA -0.083 4.284 4.350 0.029 0.000 0.200 150 E C 1.018 177.631 176.600 0.021 0.000 1.046 150 E CA 0.576 56.987 56.400 0.019 0.000 0.871 150 E CB -0.076 29.654 29.700 0.051 0.000 0.806 150 E HN 0.571 nan 8.360 nan 0.000 0.533 151 Q N -1.223 118.589 119.800 0.020 0.000 2.282 151 Q HA 0.181 4.538 4.340 0.029 0.000 0.206 151 Q C 0.924 176.939 176.000 0.025 0.000 0.878 151 Q CA 0.495 56.313 55.803 0.024 0.000 0.944 151 Q CB 1.379 30.132 28.738 0.026 0.000 1.100 151 Q HN 0.299 nan 8.270 nan 0.000 0.509 152 G N -0.037 108.772 108.800 0.016 0.000 2.175 152 G HA2 -0.212 3.766 3.960 0.029 0.000 0.244 152 G HA3 -0.212 3.766 3.960 0.029 0.000 0.244 152 G C -0.482 174.435 174.900 0.028 0.000 0.982 152 G CA -0.115 44.999 45.100 0.022 0.000 0.641 152 G HN 0.320 nan 8.290 nan 0.000 0.527 153 D N 0.623 121.035 120.400 0.019 0.000 2.458 153 D HA 0.343 5.000 4.640 0.029 0.000 0.243 153 D C 0.484 176.800 176.300 0.027 0.000 1.146 153 D CA 0.416 54.430 54.000 0.022 0.000 0.877 153 D CB 2.011 42.807 40.800 -0.006 0.000 1.176 153 D HN 0.129 nan 8.370 nan 0.000 0.461 154 V N 3.620 123.574 119.914 0.066 0.000 2.398 154 V HA 0.299 4.437 4.120 0.029 0.000 0.286 154 V C 0.284 176.442 176.094 0.106 0.000 1.026 154 V CA -0.509 61.829 62.300 0.063 0.000 0.868 154 V CB 1.439 33.298 31.823 0.060 0.000 0.982 154 V HN 0.363 nan 8.190 nan 0.000 0.443 155 K N 4.606 125.045 120.400 0.065 0.000 2.426 155 K HA 0.667 5.004 4.320 0.029 0.000 0.251 155 K C -1.324 175.324 176.600 0.080 0.000 0.941 155 K CA -0.800 55.544 56.287 0.096 0.000 0.808 155 K CB 2.660 35.199 32.500 0.065 0.000 1.265 155 K HN 0.458 nan 8.250 nan 0.000 0.432 156 L N 2.116 123.424 121.223 0.141 0.000 2.349 156 L HA 0.546 4.903 4.340 0.029 0.000 0.275 156 L C 0.085 177.073 176.870 0.196 0.000 1.115 156 L CA -0.395 54.518 54.840 0.122 0.000 0.820 156 L CB 1.115 43.292 42.059 0.196 0.000 1.135 156 L HN 0.745 nan 8.230 nan 0.000 0.445 157 A N 1.992 124.831 122.820 0.032 0.000 2.435 157 A HA 0.567 4.905 4.320 0.029 0.000 0.296 157 A C -0.643 176.774 177.584 -0.278 0.000 1.147 157 A CA -0.411 51.626 52.037 -0.000 0.000 0.775 157 A CB 1.333 20.330 19.000 -0.004 0.000 1.340 157 A HN 0.797 nan 8.150 nan 0.000 0.427 158 D N -1.071 119.174 120.400 -0.258 0.000 4.161 158 D HA -0.134 4.523 4.640 0.029 0.000 0.246 158 D C -0.904 174.975 176.300 -0.702 0.000 1.064 158 D CA 0.613 54.430 54.000 -0.306 0.000 1.187 158 D CB -0.809 39.862 40.800 -0.215 0.000 0.871 158 D HN 0.444 nan 8.370 nan 0.000 0.413 159 F N 0.435 120.293 119.950 -0.153 0.000 2.639 159 F HA 0.291 4.837 4.527 0.031 0.000 0.300 159 F C 2.289 178.047 175.800 -0.070 0.000 1.109 159 F CA 0.184 58.062 58.000 -0.204 0.000 1.335 159 F CB 0.612 39.537 39.000 -0.125 0.000 1.014 159 F HN 0.367 nan 8.300 nan 0.000 0.537 160 G N 0.486 109.296 108.800 0.017 0.000 2.485 160 G HA2 -0.207 3.770 3.960 0.029 0.000 0.221 160 G HA3 -0.207 3.770 3.960 0.029 0.000 0.221 160 G C 1.353 176.353 174.900 0.168 0.000 1.115 160 G CA 1.689 46.869 45.100 0.132 0.000 0.751 160 G HN 0.382 nan 8.290 nan 0.000 0.567 161 V N -3.475 116.449 119.914 0.017 0.000 3.253 161 V HA 0.766 4.903 4.120 0.029 0.000 0.320 161 V C 0.942 177.067 176.094 0.052 0.000 1.442 161 V CA -0.353 61.978 62.300 0.051 0.000 1.097 161 V CB -0.279 31.552 31.823 0.013 0.000 1.008 161 V HN 0.402 nan 8.190 nan 0.000 0.463 162 A N 0.911 123.755 122.820 0.040 0.000 2.531 162 A HA 0.625 4.962 4.320 0.029 0.000 0.236 162 A C 0.735 178.388 177.584 0.114 0.000 1.062 162 A CA 0.824 52.914 52.037 0.088 0.000 0.760 162 A CB -0.126 18.983 19.000 0.182 0.000 0.995 162 A HN 1.118 nan 8.150 nan 0.000 0.501 163 G N 0.051 108.929 108.800 0.130 0.000 2.420 163 G HA2 0.526 4.503 3.960 0.029 0.000 0.331 163 G HA3 0.526 4.503 3.960 0.029 0.000 0.331 163 G C -0.792 174.159 174.900 0.085 0.000 1.168 163 G CA -0.421 44.740 45.100 0.102 0.000 0.936 163 G HN 0.805 nan 8.290 nan 0.000 0.479 164 Q N 0.966 120.795 119.800 0.048 0.000 2.341 164 Q HA 0.545 4.902 4.340 0.029 0.000 0.268 164 Q C -0.852 175.154 176.000 0.011 0.000 1.013 164 Q CA -0.436 55.385 55.803 0.029 0.000 0.798 164 Q CB 1.258 30.006 28.738 0.016 0.000 1.253 164 Q HN 0.445 nan 8.270 nan 0.000 0.457 165 L N 3.151 124.380 121.223 0.011 0.000 2.357 165 L HA 0.729 5.087 4.340 0.029 0.000 0.273 165 L C 0.321 177.187 176.870 -0.007 0.000 1.080 165 L CA -0.499 54.340 54.840 -0.002 0.000 0.803 165 L CB 1.552 43.618 42.059 0.012 0.000 1.174 165 L HN 0.852 nan 8.230 nan 0.000 0.443 166 T N -3.472 111.075 114.554 -0.012 0.000 2.696 166 T HA 0.284 4.651 4.350 0.029 0.000 0.291 166 T C 0.131 174.824 174.700 -0.012 0.000 1.095 166 T CA -0.744 61.349 62.100 -0.012 0.000 1.026 166 T CB 1.501 70.362 68.868 -0.012 0.000 1.390 166 T HN 0.372 nan 8.240 nan 0.000 0.513 167 D N 0.389 120.783 120.400 -0.011 0.000 2.317 167 D HA 0.072 4.729 4.640 0.029 0.000 0.211 167 D C 1.883 178.176 176.300 -0.011 0.000 0.966 167 D CA 0.980 54.974 54.000 -0.010 0.000 0.876 167 D CB -0.314 40.481 40.800 -0.008 0.000 0.927 167 D HN 0.608 nan 8.370 nan 0.000 0.519 168 T N 0.247 114.793 114.554 -0.012 0.000 2.770 168 T HA -0.026 4.342 4.350 0.029 0.000 0.258 168 T C 0.877 175.565 174.700 -0.019 0.000 1.039 168 T CA 0.728 62.820 62.100 -0.014 0.000 1.143 168 T CB 0.089 68.950 68.868 -0.012 0.000 0.866 168 T HN 0.085 nan 8.240 nan 0.000 0.428 169 Q N 0.492 120.279 119.800 -0.022 0.000 2.571 169 Q HA 0.428 4.785 4.340 0.029 0.000 0.243 169 Q C 0.469 176.448 176.000 -0.035 0.000 1.055 169 Q CA -0.227 55.556 55.803 -0.033 0.000 0.815 169 Q CB 0.795 29.511 28.738 -0.037 0.000 1.151 169 Q HN 0.420 nan 8.270 nan 0.000 0.519 170 I N 0.066 120.617 120.570 -0.033 0.000 2.286 170 I HA -0.193 3.994 4.170 0.029 0.000 0.248 170 I C 0.679 176.773 176.117 -0.039 0.000 1.115 170 I CA 1.295 62.580 61.300 -0.024 0.000 1.392 170 I CB -0.010 37.979 38.000 -0.018 0.000 1.065 170 I HN 0.244 nan 8.210 nan 0.000 0.418 171 K N 0.847 121.200 120.400 -0.077 0.000 2.400 171 K HA 0.561 4.899 4.320 0.029 0.000 0.246 171 K C -0.619 175.843 176.600 -0.230 0.000 0.995 171 K CA -0.840 55.361 56.287 -0.142 0.000 0.840 171 K CB 2.108 34.531 32.500 -0.130 0.000 1.293 171 K HN -0.182 nan 8.250 nan 0.000 0.445 172 R N 1.016 121.237 120.500 -0.465 0.000 2.758 172 R HA 0.524 4.881 4.340 0.029 0.000 0.265 172 R C 0.173 176.033 176.300 -0.733 0.000 1.016 172 R CA -0.722 55.020 56.100 -0.598 0.000 1.040 172 R CB 0.682 30.531 30.300 -0.751 0.000 1.152 172 R HN 0.681 nan 8.270 nan 0.000 0.503 176 V N 2.640 122.414 119.914 -0.233 0.000 3.178 176 V HA 1.097 5.235 4.120 0.029 0.000 0.302 176 V C -0.134 175.812 176.094 -0.247 0.000 1.262 176 V CA -0.404 61.808 62.300 -0.146 0.000 1.030 176 V CB 0.933 32.766 31.823 0.016 0.000 1.074 176 V HN 1.896 nan 8.190 nan 0.000 0.438 177 G N 1.059 109.766 108.800 -0.155 0.000 2.331 177 G HA2 0.338 4.315 3.960 0.029 0.000 0.479 177 G HA3 0.338 4.315 3.960 0.029 0.000 0.479 177 G C -0.585 174.262 174.900 -0.088 0.000 1.262 177 G CA -0.222 44.808 45.100 -0.116 0.000 1.029 177 G HN 1.483 nan 8.290 nan 0.000 0.487 178 T N 2.653 117.202 114.554 -0.007 0.000 2.770 178 T HA 0.570 4.937 4.350 0.029 0.000 0.283 178 T C -1.342 173.458 174.700 0.168 0.000 0.988 178 T CA -0.690 61.462 62.100 0.087 0.000 0.957 178 T CB 2.071 70.994 68.868 0.091 0.000 0.930 178 T HN 0.308 nan 8.240 nan 0.000 0.443 179 P HA -0.191 nan 4.420 nan 0.000 0.219 179 P C 1.146 178.399 177.300 -0.080 0.000 1.161 179 P CA 1.463 64.486 63.100 -0.130 0.000 0.909 179 P CB -0.083 31.426 31.700 -0.319 0.000 0.793 180 F N -2.861 117.139 119.950 0.084 0.000 2.269 180 F HA -0.118 4.430 4.527 0.034 0.000 0.301 180 F C 2.227 177.905 175.800 -0.204 0.000 1.082 180 F CA 0.849 58.723 58.000 -0.210 0.000 1.360 180 F CB -1.229 37.360 39.000 -0.685 0.000 1.041 180 F HN 0.107 nan 8.300 nan 0.000 0.512 181 W N -1.031 120.389 121.300 0.200 0.000 3.211 181 W HA 0.266 4.939 4.660 0.022 0.000 0.292 181 W C 0.300 176.936 176.519 0.195 0.000 1.268 181 W CA -0.307 57.144 57.345 0.177 0.000 1.702 181 W CB -0.325 29.195 29.460 0.100 0.000 1.092 181 W HN -0.087 nan 8.180 nan 0.000 0.643 182 M N 1.025 120.781 119.600 0.261 0.000 2.219 182 M HA 0.247 4.744 4.480 0.029 0.000 0.353 182 M C 0.722 176.923 176.300 -0.165 0.000 1.304 182 M CA 0.008 55.316 55.300 0.014 0.000 1.115 182 M CB 0.806 33.312 32.600 -0.156 0.000 1.664 182 M HN -0.229 nan 8.290 nan 0.000 0.459 183 A N 6.362 128.941 122.820 -0.403 0.000 2.462 183 A HA 0.261 4.599 4.320 0.029 0.000 0.243 183 A C -1.467 175.627 177.584 -0.817 0.000 1.076 183 A CA -1.239 50.201 52.037 -0.994 0.000 0.773 183 A CB -0.387 18.267 19.000 -0.576 0.000 1.010 183 A HN 0.665 nan 8.150 nan 0.000 0.493 184 P HA -0.231 nan 4.420 nan 0.000 0.216 184 P C 1.086 178.175 177.300 -0.351 0.000 1.150 184 P CA 1.717 64.483 63.100 -0.556 0.000 0.837 184 P CB 0.035 31.406 31.700 -0.549 0.000 0.786 185 E N 0.256 120.251 120.200 -0.342 0.000 2.204 185 E HA -0.072 4.295 4.350 0.029 0.000 0.194 185 E C 1.917 178.418 176.600 -0.164 0.000 0.989 185 E CA 0.925 57.212 56.400 -0.188 0.000 0.824 185 E CB -1.436 28.191 29.700 -0.123 0.000 0.756 185 E HN 0.111 nan 8.360 nan 0.000 0.477 186 V N 1.878 121.565 119.914 -0.378 0.000 2.323 186 V HA -0.211 3.926 4.120 0.029 0.000 0.244 186 V C 2.639 178.639 176.094 -0.156 0.000 1.041 186 V CA 1.546 63.569 62.300 -0.462 0.000 1.025 186 V CB -0.484 30.910 31.823 -0.714 0.000 0.656 186 V HN 0.157 nan 8.190 nan 0.000 0.451 187 I N -0.241 120.236 120.570 -0.156 0.000 2.163 187 I HA -0.230 3.957 4.170 0.029 0.000 0.243 187 I C 2.404 178.643 176.117 0.203 0.000 1.085 187 I CA 1.469 62.821 61.300 0.087 0.000 1.347 187 I CB -0.419 37.587 38.000 0.011 0.000 1.044 187 I HN 0.216 nan 8.210 nan 0.000 0.408 188 K N 0.726 121.159 120.400 0.054 0.000 2.504 188 K HA -0.038 4.299 4.320 0.029 0.000 0.195 188 K C 0.472 177.121 176.600 0.081 0.000 1.036 188 K CA 0.381 56.694 56.287 0.044 0.000 0.984 188 K CB -0.154 32.335 32.500 -0.018 0.000 0.788 188 K HN 0.455 nan 8.250 nan 0.000 0.488 189 Q N 0.380 120.264 119.800 0.139 0.000 2.481 189 Q HA -0.145 4.213 4.340 0.029 0.000 0.272 189 Q C -0.588 175.489 176.000 0.128 0.000 1.157 189 Q CA 0.216 56.126 55.803 0.179 0.000 0.935 189 Q CB -1.777 27.063 28.738 0.169 0.000 1.338 189 Q HN 0.115 nan 8.270 nan 0.000 0.494 190 S N -0.176 115.589 115.700 0.108 0.000 2.624 190 S HA 0.506 4.994 4.470 0.029 0.000 0.263 190 S C 0.456 175.116 174.600 0.100 0.000 1.287 190 S CA -0.139 58.100 58.200 0.066 0.000 0.990 190 S CB 0.973 64.188 63.200 0.025 0.000 0.950 190 S HN 0.472 nan 8.310 nan 0.000 0.561 191 A N 1.574 124.408 122.820 0.023 0.000 2.491 191 A HA 0.465 4.803 4.320 0.029 0.000 0.261 191 A C -0.425 177.166 177.584 0.012 0.000 1.101 191 A CA -0.019 51.994 52.037 -0.039 0.000 0.772 191 A CB -0.801 18.167 19.000 -0.053 0.000 1.043 191 A HN 0.726 nan 8.150 nan 0.000 0.501 192 Y N 0.834 121.100 120.300 -0.056 0.000 2.605 192 Y HA 0.802 5.369 4.550 0.028 0.000 0.343 192 Y C -0.363 175.494 175.900 -0.071 0.000 1.036 192 Y CA -1.207 56.843 58.100 -0.083 0.000 1.065 192 Y CB 1.362 39.768 38.460 -0.090 0.000 1.288 192 Y HN 0.635 nan 8.280 nan 0.000 0.481 193 D N 0.905 121.380 120.400 0.126 0.000 3.096 193 D HA 0.134 4.791 4.640 0.029 0.000 0.277 193 D C 0.881 177.209 176.300 0.045 0.000 1.256 193 D CA -0.376 53.657 54.000 0.054 0.000 1.044 193 D CB -0.565 40.235 40.800 0.001 0.000 1.318 193 D HN 0.548 nan 8.370 nan 0.000 0.622 194 F N 0.018 119.896 119.950 -0.121 0.000 2.287 194 F HA 0.050 4.594 4.527 0.028 0.000 0.301 194 F C 1.593 177.272 175.800 -0.203 0.000 1.069 194 F CA 0.653 58.418 58.000 -0.390 0.000 1.372 194 F CB -0.668 37.807 39.000 -0.874 0.000 1.056 194 F HN -0.080 nan 8.300 nan 0.000 0.523 195 K N 1.510 121.541 120.400 -0.615 0.000 2.280 195 K HA -0.019 4.318 4.320 0.029 0.000 0.202 195 K C 2.311 178.867 176.600 -0.073 0.000 1.047 195 K CA 1.049 57.123 56.287 -0.354 0.000 0.942 195 K CB -0.922 31.327 32.500 -0.418 0.000 0.739 195 K HN 0.491 nan 8.250 nan 0.000 0.457 196 A N 1.872 124.664 122.820 -0.046 0.000 1.902 196 A HA -0.180 4.157 4.320 0.029 0.000 0.217 196 A C 1.736 179.385 177.584 0.109 0.000 1.181 196 A CA 1.736 53.753 52.037 -0.033 0.000 0.623 196 A CB -0.287 18.609 19.000 -0.173 0.000 0.818 196 A HN 0.176 nan 8.150 nan 0.000 0.443 197 D N 0.083 120.586 120.400 0.171 0.000 2.178 197 D HA -0.112 4.546 4.640 0.029 0.000 0.202 197 D C 1.899 178.339 176.300 0.233 0.000 0.974 197 D CA 0.856 55.005 54.000 0.247 0.000 0.841 197 D CB -0.217 40.833 40.800 0.416 0.000 0.953 197 D HN 0.360 nan 8.370 nan 0.000 0.478 198 I N 0.401 121.105 120.570 0.223 0.000 2.179 198 I HA -0.228 3.959 4.170 0.029 0.000 0.242 198 I C 2.443 178.640 176.117 0.133 0.000 1.088 198 I CA 0.813 62.212 61.300 0.164 0.000 1.357 198 I CB -1.182 36.894 38.000 0.127 0.000 1.051 198 I HN 0.280 nan 8.210 nan 0.000 0.409 199 W N 2.426 123.726 121.300 -0.001 0.000 2.333 199 W HA -0.219 4.457 4.660 0.027 0.000 0.316 199 W C 2.552 179.090 176.519 0.032 0.000 1.215 199 W CA 1.924 59.262 57.345 -0.011 0.000 1.278 199 W CB -0.503 28.934 29.460 -0.039 0.000 1.154 199 W HN 0.090 nan 8.180 nan 0.000 0.486 200 S N 1.412 117.316 115.700 0.339 0.000 2.400 200 S HA -0.237 4.250 4.470 0.029 0.000 0.232 200 S C 1.725 176.437 174.600 0.185 0.000 1.025 200 S CA 1.536 59.915 58.200 0.297 0.000 0.993 200 S CB -0.763 62.599 63.200 0.270 0.000 0.808 200 S HN 0.307 nan 8.310 nan 0.000 0.478 201 L N 2.111 123.409 121.223 0.124 0.000 2.046 201 L HA 0.047 4.404 4.340 0.029 0.000 0.208 201 L C 2.238 179.164 176.870 0.092 0.000 1.077 201 L CA 1.951 56.862 54.840 0.117 0.000 0.747 201 L CB -1.238 40.897 42.059 0.127 0.000 0.896 201 L HN 0.281 nan 8.230 nan 0.000 0.432 202 G N 0.049 108.821 108.800 -0.048 0.000 2.422 202 G HA2 -0.212 3.765 3.960 0.029 0.000 0.218 202 G HA3 -0.212 3.765 3.960 0.029 0.000 0.218 202 G C 1.500 176.295 174.900 -0.175 0.000 1.146 202 G CA 1.001 46.007 45.100 -0.156 0.000 0.769 202 G HN 0.387 nan 8.290 nan 0.000 0.547 203 I N 1.431 121.881 120.570 -0.200 0.000 2.252 203 I HA -0.099 4.088 4.170 0.029 0.000 0.245 203 I C 2.850 178.964 176.117 -0.005 0.000 1.102 203 I CA 1.415 62.606 61.300 -0.182 0.000 1.385 203 I CB -1.586 36.291 38.000 -0.204 0.000 1.064 203 I HN 0.103 nan 8.210 nan 0.000 0.414 204 T N 1.521 116.195 114.554 0.199 0.000 2.788 204 T HA -0.098 4.270 4.350 0.029 0.000 0.268 204 T C 2.096 176.890 174.700 0.156 0.000 1.044 204 T CA 1.460 63.714 62.100 0.256 0.000 1.139 204 T CB -0.262 68.729 68.868 0.205 0.000 0.867 204 T HN 0.448 nan 8.240 nan 0.000 0.454 205 A N 1.151 124.064 122.820 0.155 0.000 1.902 205 A HA -0.030 4.307 4.320 0.029 0.000 0.217 205 A C 2.271 179.937 177.584 0.137 0.000 1.181 205 A CA 1.239 53.413 52.037 0.229 0.000 0.623 205 A CB -0.750 18.475 19.000 0.375 0.000 0.818 205 A HN 0.525 nan 8.150 nan 0.000 0.443 206 I N -0.645 119.900 120.570 -0.042 0.000 2.252 206 I HA -0.246 3.941 4.170 0.029 0.000 0.245 206 I C 2.558 178.612 176.117 -0.106 0.000 1.102 206 I CA 1.702 62.898 61.300 -0.174 0.000 1.385 206 I CB -0.329 37.529 38.000 -0.236 0.000 1.064 206 I HN 0.548 nan 8.210 nan 0.000 0.414 207 E N 1.520 121.696 120.200 -0.040 0.000 2.085 207 E HA -0.239 4.129 4.350 0.029 0.000 0.194 207 E C 2.332 178.950 176.600 0.031 0.000 0.994 207 E CA 1.322 57.728 56.400 0.009 0.000 0.801 207 E CB -0.072 29.722 29.700 0.156 0.000 0.743 207 E HN 0.474 nan 8.360 nan 0.000 0.453 208 L N 0.224 121.487 121.223 0.066 0.000 2.083 208 L HA -0.138 4.219 4.340 0.029 0.000 0.209 208 L C 2.631 179.547 176.870 0.078 0.000 1.083 208 L CA 1.057 55.937 54.840 0.066 0.000 0.752 208 L CB -0.364 41.745 42.059 0.084 0.000 0.899 208 L HN 0.220 nan 8.230 nan 0.000 0.433 209 A N -0.635 122.235 122.820 0.083 0.000 1.970 209 A HA -0.073 4.264 4.320 0.029 0.000 0.216 209 A C 2.195 179.786 177.584 0.012 0.000 1.170 209 A CA 1.043 53.102 52.037 0.036 0.000 0.645 209 A CB -0.008 18.816 19.000 -0.295 0.000 0.816 209 A HN 0.186 nan 8.150 nan 0.000 0.447 210 K N -2.169 118.208 120.400 -0.038 0.000 2.367 210 K HA 0.232 4.569 4.320 0.029 0.000 0.195 210 K C 1.236 177.818 176.600 -0.031 0.000 1.060 210 K CA 0.842 57.112 56.287 -0.029 0.000 1.022 210 K CB 0.591 33.044 32.500 -0.079 0.000 0.894 210 K HN 0.688 nan 8.250 nan 0.000 0.540 211 G N 2.514 111.296 108.800 -0.029 0.000 2.217 211 G HA2 -0.281 3.697 3.960 0.029 0.000 0.246 211 G HA3 -0.281 3.697 3.960 0.029 0.000 0.246 211 G C -0.139 174.740 174.900 -0.035 0.000 0.990 211 G CA 0.638 45.719 45.100 -0.032 0.000 0.627 211 G HN 0.452 nan 8.290 nan 0.000 0.522 212 E N 0.157 120.314 120.200 -0.071 0.000 2.366 212 E HA 0.636 5.003 4.350 0.029 0.000 0.278 212 E C -3.167 173.296 176.600 -0.229 0.000 0.923 212 E CA -2.394 53.929 56.400 -0.128 0.000 0.761 212 E CB 2.762 32.365 29.700 -0.162 0.000 1.231 212 E HN 0.146 nan 8.360 nan 0.000 0.443 213 P HA 0.148 nan 4.420 nan 0.000 0.272 213 P C -2.344 174.666 177.300 -0.483 0.000 1.240 213 P CA -1.146 61.616 63.100 -0.564 0.000 0.791 213 P CB -0.376 30.648 31.700 -1.127 0.000 0.978 214 P HA -0.041 nan 4.420 nan 0.000 0.269 214 P C 0.005 177.158 177.300 -0.245 0.000 1.215 214 P CA 0.403 63.348 63.100 -0.258 0.000 0.780 214 P CB -0.110 31.473 31.700 -0.195 0.000 0.898 215 N N -0.384 118.217 118.700 -0.164 0.000 2.725 215 N HA -0.142 4.616 4.740 0.029 0.000 0.249 215 N C 0.769 176.178 175.510 -0.168 0.000 1.103 215 N CA 0.960 53.961 53.050 -0.082 0.000 0.707 215 N CB -2.210 36.303 38.487 0.043 0.000 1.043 215 N HN 0.315 nan 8.380 nan 0.000 0.553 216 S N 0.173 115.633 115.700 -0.399 0.000 2.447 216 S HA -0.123 4.364 4.470 0.029 0.000 0.233 216 S C 1.451 175.932 174.600 -0.198 0.000 1.006 216 S CA 1.056 58.912 58.200 -0.573 0.000 0.957 216 S CB -0.003 62.885 63.200 -0.519 0.000 0.773 216 S HN 0.621 nan 8.310 nan 0.000 0.507 217 D N 0.901 121.247 120.400 -0.091 0.000 2.348 217 D HA -0.048 4.609 4.640 0.029 0.000 0.216 217 D C 0.480 176.816 176.300 0.060 0.000 0.970 217 D CA 0.329 54.323 54.000 -0.010 0.000 0.889 217 D CB -0.136 40.656 40.800 -0.013 0.000 0.912 217 D HN 0.330 nan 8.370 nan 0.000 0.524 218 L N 0.305 121.596 121.223 0.114 0.000 2.344 218 L HA 0.246 4.603 4.340 0.029 0.000 0.272 218 L C 0.790 177.821 176.870 0.269 0.000 1.035 218 L CA -1.045 53.906 54.840 0.185 0.000 0.807 218 L CB 1.612 43.781 42.059 0.184 0.000 1.237 218 L HN 0.051 nan 8.230 nan 0.000 0.442 219 H N 2.832 121.981 119.070 0.132 0.000 2.886 219 H HA 0.032 4.601 4.556 0.022 0.000 0.329 219 H C -1.826 173.530 175.328 0.047 0.000 1.044 219 H CA -1.051 55.057 56.048 0.099 0.000 1.456 219 H CB 1.716 31.507 29.762 0.049 0.000 1.464 219 H HN 0.324 nan 8.280 nan 0.000 0.573 220 P HA -0.223 nan 4.420 nan 0.000 0.217 220 P C 1.610 178.815 177.300 -0.158 0.000 1.148 220 P CA 1.355 64.176 63.100 -0.466 0.000 0.834 220 P CB 0.202 31.597 31.700 -0.509 0.000 0.783 221 M N -1.913 117.757 119.600 0.116 0.000 2.254 221 M HA -0.040 4.458 4.480 0.029 0.000 0.265 221 M C 2.246 178.652 176.300 0.175 0.000 1.066 221 M CA 1.313 56.731 55.300 0.197 0.000 1.123 221 M CB -1.262 31.489 32.600 0.251 0.000 1.388 221 M HN -0.049 nan 8.290 nan 0.000 0.425 222 R N 0.266 120.890 120.500 0.208 0.000 2.075 222 R HA -0.073 4.284 4.340 0.029 0.000 0.232 222 R C 2.071 178.485 176.300 0.191 0.000 1.126 222 R CA 1.139 57.345 56.100 0.176 0.000 0.963 222 R CB -0.040 30.356 30.300 0.161 0.000 0.858 222 R HN 0.156 nan 8.270 nan 0.000 0.435 223 V N 1.530 121.522 119.914 0.130 0.000 2.332 223 V HA -0.272 3.866 4.120 0.029 0.000 0.248 223 V C 2.390 178.533 176.094 0.081 0.000 1.055 223 V CA 1.729 64.088 62.300 0.099 0.000 1.038 223 V CB -0.426 31.437 31.823 0.066 0.000 0.651 223 V HN 0.357 nan 8.190 nan 0.000 0.450 224 L N -1.330 119.936 121.223 0.072 0.000 2.042 224 L HA -0.225 4.132 4.340 0.029 0.000 0.210 224 L C 2.351 179.316 176.870 0.158 0.000 1.076 224 L CA 1.956 56.862 54.840 0.110 0.000 0.749 224 L CB -0.523 41.632 42.059 0.160 0.000 0.893 224 L HN 0.383 nan 8.230 nan 0.000 0.432 225 F N 0.038 120.007 119.950 0.032 0.000 2.206 225 F HA -0.129 4.415 4.527 0.029 0.000 0.298 225 F C 2.045 177.855 175.800 0.017 0.000 1.090 225 F CA 1.296 59.310 58.000 0.022 0.000 1.323 225 F CB 0.038 39.050 39.000 0.020 0.000 1.028 225 F HN -0.117 nan 8.300 nan 0.000 0.492 226 L N -0.684 120.575 121.223 0.059 0.000 2.209 226 L HA -0.075 4.282 4.340 0.029 0.000 0.207 226 L C 2.328 179.176 176.870 -0.038 0.000 1.094 226 L CA 0.537 55.365 54.840 -0.021 0.000 0.790 226 L CB -0.566 41.539 42.059 0.076 0.000 0.932 226 L HN 0.081 nan 8.230 nan 0.000 0.447 227 I N 0.767 121.333 120.570 -0.006 0.000 2.113 227 I HA -0.252 3.935 4.170 0.029 0.000 0.242 227 I C -0.413 175.648 176.117 -0.094 0.000 1.064 227 I CA 1.814 63.106 61.300 -0.014 0.000 1.320 227 I CB -1.234 36.758 38.000 -0.013 0.000 1.028 227 I HN 0.244 nan 8.210 nan 0.000 0.406 228 P HA -0.060 nan 4.420 nan 0.000 0.231 228 P C 1.116 178.334 177.300 -0.137 0.000 1.168 228 P CA 1.177 64.181 63.100 -0.159 0.000 0.779 228 P CB 0.084 31.692 31.700 -0.154 0.000 0.844 229 K N -1.658 118.652 120.400 -0.150 0.000 2.244 229 K HA 0.103 4.440 4.320 0.029 0.000 0.200 229 K C 0.547 177.101 176.600 -0.076 0.000 1.052 229 K CA 0.313 56.513 56.287 -0.144 0.000 0.980 229 K CB -0.031 32.324 32.500 -0.242 0.000 0.838 229 K HN 0.093 nan 8.250 nan 0.000 0.481 230 N N 0.667 119.340 118.700 -0.045 0.000 2.463 230 N HA 0.128 4.885 4.740 0.029 0.000 0.270 230 N C -0.533 174.991 175.510 0.023 0.000 1.205 230 N CA -0.182 52.865 53.050 -0.005 0.000 0.974 230 N CB 1.097 39.592 38.487 0.013 0.000 1.197 230 N HN -0.148 nan 8.380 nan 0.000 0.504 231 S N 1.523 117.241 115.700 0.029 0.000 2.566 231 S HA 0.132 4.620 4.470 0.029 0.000 0.280 231 S C -2.036 172.614 174.600 0.083 0.000 1.343 231 S CA -0.647 57.580 58.200 0.046 0.000 1.036 231 S CB 0.017 63.232 63.200 0.024 0.000 0.866 231 S HN 0.437 nan 8.310 nan 0.000 0.526 232 P HA 0.250 nan 4.420 nan 0.000 0.269 232 P C -2.608 174.704 177.300 0.020 0.000 1.215 232 P CA -1.214 61.990 63.100 0.174 0.000 0.780 232 P CB -0.797 31.011 31.700 0.179 0.000 0.898 233 P HA 0.154 nan 4.420 nan 0.000 0.271 233 P C -0.194 177.014 177.300 -0.152 0.000 1.233 233 P CA 0.191 63.230 63.100 -0.103 0.000 0.789 233 P CB 0.140 31.749 31.700 -0.152 0.000 0.951 234 T N -1.646 112.823 114.554 -0.142 0.000 2.906 234 T HA 0.500 4.867 4.350 0.029 0.000 0.295 234 T C -0.699 173.888 174.700 -0.188 0.000 1.075 234 T CA -0.978 61.029 62.100 -0.155 0.000 1.005 234 T CB 0.878 69.681 68.868 -0.108 0.000 1.136 234 T HN 0.208 nan 8.240 nan 0.000 0.498 235 L N 2.332 123.414 121.223 -0.234 0.000 2.342 235 L HA 0.478 4.835 4.340 0.029 0.000 0.285 235 L C 0.043 176.807 176.870 -0.177 0.000 1.095 235 L CA 0.264 54.919 54.840 -0.307 0.000 0.843 235 L CB -0.160 41.582 42.059 -0.530 0.000 1.201 235 L HN 0.798 nan 8.230 nan 0.000 0.445 236 E N 2.866 123.002 120.200 -0.107 0.000 2.227 236 E HA 0.856 5.223 4.350 0.029 0.000 0.268 236 E C 0.383 177.014 176.600 0.053 0.000 0.990 236 E CA -0.105 56.274 56.400 -0.035 0.000 0.856 236 E CB 1.352 31.024 29.700 -0.046 0.000 1.159 236 E HN 1.221 nan 8.360 nan 0.000 0.401 237 G N 0.658 109.462 108.800 0.006 0.000 2.508 237 G HA2 -0.237 3.741 3.960 0.029 0.000 0.220 237 G HA3 -0.237 3.741 3.960 0.029 0.000 0.220 237 G C -0.478 174.336 174.900 -0.144 0.000 1.287 237 G CA -0.298 44.772 45.100 -0.050 0.000 0.916 237 G HN 0.566 nan 8.290 nan 0.000 0.574 238 Q N 1.689 121.293 119.800 -0.327 0.000 2.534 238 Q HA 0.360 4.717 4.340 0.029 0.000 0.223 238 Q C -0.462 175.126 176.000 -0.686 0.000 1.239 238 Q CA 0.085 55.672 55.803 -0.359 0.000 0.936 238 Q CB -0.003 28.593 28.738 -0.237 0.000 1.457 238 Q HN 0.515 nan 8.270 nan 0.000 0.547 239 H N -0.636 118.431 119.070 -0.006 0.000 2.930 239 H HA 0.169 4.742 4.556 0.029 0.000 0.371 239 H C -0.187 175.172 175.328 0.051 0.000 1.169 239 H CA -0.675 55.392 56.048 0.032 0.000 1.157 239 H CB 1.714 31.409 29.762 -0.112 0.000 1.789 239 H HN 0.526 nan 8.280 nan 0.000 0.547 240 S N 0.366 116.221 115.700 0.258 0.000 2.573 240 S HA -0.050 4.437 4.470 0.029 0.000 0.277 240 S C 1.526 176.212 174.600 0.142 0.000 1.346 240 S CA -0.073 58.243 58.200 0.194 0.000 1.034 240 S CB 1.841 65.195 63.200 0.256 0.000 0.879 240 S HN 0.566 nan 8.310 nan 0.000 0.528 241 K N 2.593 123.056 120.400 0.105 0.000 2.032 241 K HA -0.017 4.321 4.320 0.029 0.000 0.209 241 K C -1.148 175.523 176.600 0.118 0.000 1.048 241 K CA 1.818 58.154 56.287 0.081 0.000 0.927 241 K CB -2.134 30.404 32.500 0.063 0.000 0.712 241 K HN 0.795 nan 8.250 nan 0.000 0.441 242 P HA -0.055 nan 4.420 nan 0.000 0.220 242 P C 1.219 178.655 177.300 0.227 0.000 1.148 242 P CA 0.802 64.069 63.100 0.279 0.000 0.803 242 P CB -0.132 31.770 31.700 0.337 0.000 0.782 243 F N 1.412 121.199 119.950 -0.271 0.000 2.163 243 F HA -0.041 4.503 4.527 0.028 0.000 0.297 243 F C 1.713 177.295 175.800 -0.363 0.000 1.094 243 F CA 1.196 58.684 58.000 -0.853 0.000 1.290 243 F CB -0.784 37.682 39.000 -0.889 0.000 1.017 243 F HN -0.182 nan 8.300 nan 0.000 0.483 244 K N 0.174 120.499 120.400 -0.126 0.000 2.097 244 K HA -0.180 4.157 4.320 0.029 0.000 0.206 244 K C 1.935 178.500 176.600 -0.059 0.000 1.049 244 K CA 1.753 57.940 56.287 -0.167 0.000 0.933 244 K CB -0.192 32.246 32.500 -0.102 0.000 0.717 244 K HN 0.351 nan 8.250 nan 0.000 0.442 245 E N -0.006 120.227 120.200 0.055 0.000 2.072 245 E HA -0.166 4.202 4.350 0.029 0.000 0.191 245 E C 1.742 178.407 176.600 0.109 0.000 0.985 245 E CA 0.848 57.324 56.400 0.127 0.000 0.801 245 E CB -0.108 29.740 29.700 0.246 0.000 0.750 245 E HN 0.224 nan 8.360 nan 0.000 0.452 246 F N 1.086 120.962 119.950 -0.123 0.000 2.102 246 F HA -0.243 4.301 4.527 0.028 0.000 0.298 246 F C 2.079 177.764 175.800 -0.193 0.000 1.105 246 F CA 1.159 58.913 58.000 -0.410 0.000 1.239 246 F CB -0.201 38.614 39.000 -0.308 0.000 0.991 246 F HN -0.195 nan 8.300 nan 0.000 0.474 247 V N 0.716 120.635 119.914 0.009 0.000 2.295 247 V HA -0.328 3.809 4.120 0.029 0.000 0.246 247 V C 2.401 178.371 176.094 -0.207 0.000 1.049 247 V CA 2.309 64.540 62.300 -0.115 0.000 1.024 247 V CB -0.829 30.884 31.823 -0.184 0.000 0.648 247 V HN 0.498 nan 8.190 nan 0.000 0.447 248 E N 0.402 120.512 120.200 -0.151 0.000 2.118 248 E HA -0.244 4.124 4.350 0.029 0.000 0.195 248 E C 2.180 178.712 176.600 -0.114 0.000 0.992 248 E CA 1.466 57.793 56.400 -0.122 0.000 0.804 248 E CB -0.245 29.415 29.700 -0.067 0.000 0.741 248 E HN 0.559 nan 8.360 nan 0.000 0.458 249 A N 0.486 123.229 122.820 -0.129 0.000 1.902 249 A HA -0.189 4.149 4.320 0.029 0.000 0.217 249 A C 2.467 179.963 177.584 -0.148 0.000 1.181 249 A CA 1.455 53.426 52.037 -0.111 0.000 0.623 249 A CB -0.869 18.057 19.000 -0.123 0.000 0.818 249 A HN 0.546 nan 8.150 nan 0.000 0.443 250 C N -0.894 118.244 119.300 -0.270 0.000 2.466 250 C HA 0.102 4.579 4.460 0.029 0.000 0.278 250 C C 1.610 176.486 174.990 -0.191 0.000 1.288 250 C CA 0.238 59.112 59.018 -0.239 0.000 1.722 250 C CB -1.255 26.291 27.740 -0.324 0.000 2.017 250 C HN 0.518 nan 8.230 nan 0.000 0.488 251 L N 2.129 123.172 121.223 -0.300 0.000 2.934 251 L HA 0.200 4.558 4.340 0.029 0.000 0.233 251 L C 0.174 177.018 176.870 -0.043 0.000 1.358 251 L CA 0.022 54.583 54.840 -0.465 0.000 1.233 251 L CB -1.034 40.598 42.059 -0.711 0.000 1.594 251 L HN 0.402 nan 8.230 nan 0.000 0.439 252 N N 1.170 119.968 118.700 0.164 0.000 2.438 252 N HA 0.121 4.878 4.740 0.029 0.000 0.282 252 N C 0.712 176.442 175.510 0.368 0.000 1.037 252 N CA -0.158 53.035 53.050 0.237 0.000 0.942 252 N CB 1.640 40.258 38.487 0.218 0.000 1.136 252 N HN 0.214 nan 8.380 nan 0.000 0.481 253 K N 0.670 121.247 120.400 0.296 0.000 2.211 253 K HA -0.086 4.251 4.320 0.029 0.000 0.203 253 K C -0.037 176.591 176.600 0.046 0.000 1.050 253 K CA 0.728 57.107 56.287 0.154 0.000 0.945 253 K CB 0.142 32.696 32.500 0.090 0.000 0.732 253 K HN 0.509 nan 8.250 nan 0.000 0.451 254 D N 0.574 121.030 120.400 0.093 0.000 2.339 254 D HA 0.062 4.719 4.640 0.029 0.000 0.241 254 D C -2.081 174.158 176.300 -0.102 0.000 1.183 254 D CA -2.365 51.607 54.000 -0.047 0.000 0.859 254 D CB 1.560 42.311 40.800 -0.081 0.000 1.067 254 D HN -0.131 nan 8.370 nan 0.000 0.484 255 P HA -0.062 nan 4.420 nan 0.000 0.220 255 P C 1.152 178.332 177.300 -0.200 0.000 1.148 255 P CA 0.791 63.809 63.100 -0.137 0.000 0.803 255 P CB 0.270 31.875 31.700 -0.160 0.000 0.782 256 R N -1.415 118.880 120.500 -0.341 0.000 2.159 256 R HA -0.101 4.257 4.340 0.029 0.000 0.237 256 R C 1.434 177.576 176.300 -0.262 0.000 1.131 256 R CA 1.210 57.081 56.100 -0.382 0.000 0.982 256 R CB -0.689 29.270 30.300 -0.569 0.000 0.868 256 R HN 0.267 nan 8.270 nan 0.000 0.453 257 F N 0.401 120.348 119.950 -0.006 0.000 2.754 257 F HA 0.169 4.713 4.527 0.029 0.000 0.297 257 F C 0.809 176.613 175.800 0.007 0.000 1.122 257 F CA -0.228 57.776 58.000 0.006 0.000 1.400 257 F CB -0.182 38.825 39.000 0.010 0.000 1.117 257 F HN -0.291 nan 8.300 nan 0.000 0.587 258 R N 2.024 122.601 120.500 0.129 0.000 2.491 258 R HA 0.201 4.558 4.340 0.029 0.000 0.283 258 R C -2.374 173.970 176.300 0.074 0.000 1.072 258 R CA -1.566 54.582 56.100 0.081 0.000 1.048 258 R CB -0.087 30.242 30.300 0.048 0.000 0.983 258 R HN -0.080 nan 8.270 nan 0.000 0.450 259 P HA 0.049 nan 4.420 nan 0.000 0.276 259 P C -0.311 177.084 177.300 0.159 0.000 1.252 259 P CA -0.517 62.647 63.100 0.108 0.000 0.802 259 P CB 0.567 32.320 31.700 0.087 0.000 1.035 260 T N -2.796 111.891 114.554 0.221 0.000 2.828 260 T HA 0.381 4.748 4.350 0.029 0.000 0.290 260 T C 1.455 176.291 174.700 0.227 0.000 1.019 260 T CA -0.004 62.287 62.100 0.318 0.000 1.031 260 T CB 0.255 69.284 68.868 0.268 0.000 1.001 260 T HN 0.374 nan 8.240 nan 0.000 0.531 261 A N 0.941 123.911 122.820 0.250 0.000 1.908 261 A HA -0.083 4.255 4.320 0.029 0.000 0.218 261 A C 2.417 180.067 177.584 0.111 0.000 1.181 261 A CA 1.805 53.937 52.037 0.158 0.000 0.627 261 A CB -0.956 18.101 19.000 0.094 0.000 0.818 261 A HN 0.948 nan 8.150 nan 0.000 0.445 262 K N -0.552 119.904 120.400 0.093 0.000 2.063 262 K HA -0.201 4.136 4.320 0.029 0.000 0.208 262 K C 2.067 178.719 176.600 0.087 0.000 1.048 262 K CA 1.846 58.174 56.287 0.069 0.000 0.928 262 K CB -0.161 32.370 32.500 0.052 0.000 0.713 262 K HN 0.660 nan 8.250 nan 0.000 0.442 263 E N 0.375 120.639 120.200 0.108 0.000 2.047 263 E HA -0.166 4.201 4.350 0.029 0.000 0.191 263 E C 2.040 178.728 176.600 0.147 0.000 0.987 263 E CA 0.954 57.422 56.400 0.114 0.000 0.799 263 E CB -0.029 29.742 29.700 0.119 0.000 0.752 263 E HN 0.240 nan 8.360 nan 0.000 0.449 264 L N 0.769 122.089 121.223 0.161 0.000 2.191 264 L HA -0.185 4.172 4.340 0.029 0.000 0.212 264 L C 2.303 179.342 176.870 0.283 0.000 1.103 264 L CA 0.621 55.599 54.840 0.230 0.000 0.769 264 L CB -0.229 41.925 42.059 0.159 0.000 0.908 264 L HN 0.177 nan 8.230 nan 0.000 0.438 265 L N -0.528 120.800 121.223 0.174 0.000 2.362 265 L HA -0.179 4.178 4.340 0.029 0.000 0.219 265 L C 1.987 178.924 176.870 0.111 0.000 1.134 265 L CA 1.116 56.027 54.840 0.118 0.000 0.807 265 L CB -0.199 41.895 42.059 0.057 0.000 0.927 265 L HN 0.200 nan 8.230 nan 0.000 0.447 266 K N -2.068 118.411 120.400 0.131 0.000 2.374 266 K HA 0.054 4.392 4.320 0.029 0.000 0.196 266 K C 0.574 177.250 176.600 0.126 0.000 1.023 266 K CA -0.207 56.138 56.287 0.097 0.000 1.103 266 K CB 0.161 32.703 32.500 0.069 0.000 0.848 266 K HN 0.151 nan 8.250 nan 0.000 0.528 267 H N 1.182 120.337 119.070 0.140 0.000 2.897 267 H HA -0.024 4.550 4.556 0.030 0.000 0.347 267 H C 1.412 176.833 175.328 0.154 0.000 1.068 267 H CA 1.131 57.295 56.048 0.194 0.000 1.426 267 H CB 1.192 31.183 29.762 0.381 0.000 1.410 267 H HN 0.118 nan 8.280 nan 0.000 0.597 268 K N 5.064 125.427 120.400 -0.063 0.000 2.074 268 K HA -0.223 4.114 4.320 0.029 0.000 0.209 268 K C 2.010 178.737 176.600 0.211 0.000 1.048 268 K CA 1.811 58.124 56.287 0.044 0.000 0.926 268 K CB -0.997 31.484 32.500 -0.032 0.000 0.713 268 K HN 0.622 nan 8.250 nan 0.000 0.444 269 F N 1.305 121.481 119.950 0.376 0.000 2.126 269 F HA -0.112 4.432 4.527 0.028 0.000 0.299 269 F C 1.948 177.776 175.800 0.046 0.000 1.096 269 F CA 1.207 59.320 58.000 0.188 0.000 1.255 269 F CB -0.018 39.084 39.000 0.171 0.000 0.997 269 F HN 0.113 nan 8.300 nan 0.000 0.479 270 I N 0.357 120.885 120.570 -0.070 0.000 2.286 270 I HA -0.200 3.988 4.170 0.029 0.000 0.245 270 I C 2.589 178.618 176.117 -0.146 0.000 1.104 270 I CA 1.910 63.086 61.300 -0.207 0.000 1.397 270 I CB -2.103 35.885 38.000 -0.020 0.000 1.072 270 I HN 0.306 nan 8.210 nan 0.000 0.417 271 T N -1.757 112.757 114.554 -0.067 0.000 3.023 271 T HA -0.056 4.311 4.350 0.029 0.000 0.266 271 T C 2.037 176.641 174.700 -0.160 0.000 1.093 271 T CA 0.416 62.465 62.100 -0.085 0.000 1.129 271 T CB -0.241 68.602 68.868 -0.041 0.000 0.899 271 T HN 0.196 nan 8.240 nan 0.000 0.491 272 R N 0.035 120.384 120.500 -0.252 0.000 2.103 272 R HA -0.027 4.331 4.340 0.029 0.000 0.242 272 R C -0.078 175.875 176.300 -0.579 0.000 1.142 272 R CA 1.164 56.994 56.100 -0.451 0.000 0.960 272 R CB -0.284 29.636 30.300 -0.632 0.000 0.858 272 R HN 0.486 nan 8.270 nan 0.000 0.439 273 Y N -0.583 119.582 120.300 -0.225 0.000 2.342 273 Y HA 0.161 4.728 4.550 0.029 0.000 0.334 273 Y C 0.743 176.503 175.900 -0.234 0.000 1.067 273 Y CA -0.748 57.199 58.100 -0.256 0.000 1.128 273 Y CB 1.717 39.975 38.460 -0.337 0.000 1.200 273 Y HN -0.076 nan 8.280 nan 0.000 0.464 274 T N -0.747 113.755 114.554 -0.087 0.000 3.374 274 T HA 0.302 4.669 4.350 0.029 0.000 0.267 274 T C -0.182 174.435 174.700 -0.138 0.000 0.996 274 T CA -0.936 61.102 62.100 -0.103 0.000 0.977 274 T CB -0.366 68.448 68.868 -0.091 0.000 1.149 274 T HN 0.212 nan 8.240 nan 0.000 0.517 275 K N 2.012 122.290 120.400 -0.204 0.000 2.295 275 K HA 0.349 4.686 4.320 0.029 0.000 0.270 275 K C 0.381 176.912 176.600 -0.115 0.000 1.011 275 K CA -0.214 55.900 56.287 -0.289 0.000 0.953 275 K CB 1.132 33.270 32.500 -0.604 0.000 0.956 275 K HN 0.439 nan 8.250 nan 0.000 0.477 276 K N 0.533 120.902 120.400 -0.051 0.000 2.126 276 K HA 0.041 4.378 4.320 0.029 0.000 0.257 276 K C 1.460 178.112 176.600 0.086 0.000 1.007 276 K CA -0.059 56.241 56.287 0.022 0.000 0.928 276 K CB 0.576 33.095 32.500 0.031 0.000 1.013 276 K HN 0.667 nan 8.250 nan 0.000 0.473 277 T N -2.539 112.065 114.554 0.083 0.000 2.881 277 T HA -0.178 4.189 4.350 0.029 0.000 0.270 277 T C 1.850 176.621 174.700 0.118 0.000 1.068 277 T CA 1.584 63.745 62.100 0.102 0.000 1.131 277 T CB -0.343 68.574 68.868 0.082 0.000 0.871 277 T HN 0.597 nan 8.240 nan 0.000 0.479 278 S N 1.013 116.778 115.700 0.110 0.000 2.440 278 S HA -0.097 4.390 4.470 0.029 0.000 0.238 278 S C 1.618 176.306 174.600 0.147 0.000 1.010 278 S CA 0.623 58.885 58.200 0.102 0.000 0.972 278 S CB -1.140 62.110 63.200 0.084 0.000 0.774 278 S HN 0.502 nan 8.310 nan 0.000 0.501 279 F N 2.629 122.597 119.950 0.030 0.000 2.202 279 F HA 0.087 4.631 4.527 0.029 0.000 0.301 279 F C 1.688 177.573 175.800 0.143 0.000 1.082 279 F CA 0.898 58.926 58.000 0.047 0.000 1.313 279 F CB -0.380 38.607 39.000 -0.023 0.000 1.024 279 F HN 0.157 nan 8.300 nan 0.000 0.495 280 L N -0.120 121.175 121.223 0.120 0.000 2.376 280 L HA -0.133 4.224 4.340 0.029 0.000 0.219 280 L C 2.418 179.257 176.870 -0.052 0.000 1.133 280 L CA 1.264 56.129 54.840 0.042 0.000 0.816 280 L CB -1.367 40.734 42.059 0.070 0.000 0.933 280 L HN 0.275 nan 8.230 nan 0.000 0.449 281 T N -3.089 111.449 114.554 -0.026 0.000 2.929 281 T HA -0.178 4.189 4.350 0.029 0.000 0.271 281 T C 1.954 176.614 174.700 -0.066 0.000 1.085 281 T CA 1.358 63.440 62.100 -0.031 0.000 1.125 281 T CB -0.374 68.495 68.868 0.002 0.000 0.874 281 T HN 0.501 nan 8.240 nan 0.000 0.494 282 E N 1.625 121.757 120.200 -0.115 0.000 2.153 282 E HA 0.076 4.443 4.350 0.029 0.000 0.194 282 E C 2.182 178.658 176.600 -0.207 0.000 0.988 282 E CA 1.282 57.598 56.400 -0.140 0.000 0.811 282 E CB -0.980 28.625 29.700 -0.158 0.000 0.746 282 E HN 0.726 nan 8.360 nan 0.000 0.466 283 L N -0.591 120.444 121.223 -0.313 0.000 2.156 283 L HA 0.006 4.363 4.340 0.029 0.000 0.208 283 L C 2.774 179.554 176.870 -0.150 0.000 1.095 283 L CA 0.906 55.542 54.840 -0.340 0.000 0.770 283 L CB -0.292 41.503 42.059 -0.441 0.000 0.914 283 L HN 0.287 nan 8.230 nan 0.000 0.439 284 I N -0.160 120.354 120.570 -0.092 0.000 2.202 284 I HA -0.265 3.922 4.170 0.029 0.000 0.242 284 I C 2.075 178.219 176.117 0.046 0.000 1.091 284 I CA 1.155 62.453 61.300 -0.004 0.000 1.368 284 I CB -0.386 37.610 38.000 -0.007 0.000 1.058 284 I HN 0.215 nan 8.210 nan 0.000 0.410 285 D N 0.605 121.006 120.400 0.002 0.000 2.117 285 D HA -0.194 4.463 4.640 0.029 0.000 0.197 285 D C 2.187 178.499 176.300 0.020 0.000 0.987 285 D CA 1.051 55.059 54.000 0.012 0.000 0.829 285 D CB -0.366 40.431 40.800 -0.006 0.000 0.961 285 D HN 0.239 nan 8.370 nan 0.000 0.460 286 R N -0.536 119.959 120.500 -0.008 0.000 2.091 286 R HA -0.203 4.154 4.340 0.029 0.000 0.238 286 R C 2.340 178.684 176.300 0.073 0.000 1.136 286 R CA 1.095 57.194 56.100 -0.000 0.000 0.959 286 R CB -0.402 29.849 30.300 -0.081 0.000 0.856 286 R HN 0.226 nan 8.270 nan 0.000 0.437 287 Y N 1.445 121.721 120.300 -0.039 0.000 2.200 287 Y HA -0.150 4.417 4.550 0.028 0.000 0.290 287 Y C 1.853 177.842 175.900 0.148 0.000 1.137 287 Y CA 1.630 59.748 58.100 0.029 0.000 1.163 287 Y CB 0.063 38.495 38.460 -0.048 0.000 0.988 287 Y HN -0.041 nan 8.280 nan 0.000 0.518 288 K N -0.053 120.375 120.400 0.046 0.000 2.057 288 K HA -0.177 4.161 4.320 0.029 0.000 0.207 288 K C 2.192 178.773 176.600 -0.032 0.000 1.049 288 K CA 1.606 57.882 56.287 -0.018 0.000 0.931 288 K CB -0.218 32.306 32.500 0.040 0.000 0.714 288 K HN 0.369 nan 8.250 nan 0.000 0.440 289 R N -0.424 120.086 120.500 0.016 0.000 2.092 289 R HA -0.148 4.209 4.340 0.029 0.000 0.231 289 R C 2.083 178.403 176.300 0.033 0.000 1.119 289 R CA 1.350 57.461 56.100 0.020 0.000 0.970 289 R CB -0.253 30.068 30.300 0.036 0.000 0.864 289 R HN 0.346 nan 8.270 nan 0.000 0.440 290 W N 2.080 123.291 121.300 -0.149 0.000 2.379 290 W HA -0.227 4.449 4.660 0.027 0.000 0.307 290 W C 2.552 178.943 176.519 -0.213 0.000 1.200 290 W CA 2.665 59.915 57.345 -0.158 0.000 1.297 290 W CB -0.195 29.181 29.460 -0.140 0.000 1.140 290 W HN -0.035 nan 8.180 nan 0.000 0.507 291 K N 0.520 120.803 120.400 -0.196 0.000 2.057 291 K HA 0.053 4.391 4.320 0.029 0.000 0.206 291 K C 1.593 178.027 176.600 -0.277 0.000 1.050 291 K CA 1.566 57.637 56.287 -0.361 0.000 0.935 291 K CB -1.644 30.634 32.500 -0.370 0.000 0.715 291 K HN 0.495 nan 8.250 nan 0.000 0.439 292 S N 0.000 115.592 115.700 -0.180 0.000 2.498 292 S HA 0.000 4.487 4.470 0.029 0.000 0.327 292 S CA 0.000 58.124 58.200 -0.127 0.000 1.107 292 S CB 0.000 63.154 63.200 -0.077 0.000 0.593 292 S HN 0.000 nan 8.310 nan 0.000 0.517