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 1t1l_1_B DATA FIRST_RESID 1 DATA SEQUENCE AGFQLNEFSS SGLGRAYSGE GAIADDAGNV SRNPALITMF DRPTFSAGAV DATA SEQUENCE YIDPDVNISG TSPSGRSLKA DNIAPTAWVP NMHFVAPIND QFGWGASITS DATA SEQUENCE NYGLATEFND TYAGGSVGGT TDLETMNLNL SGAYRLNNAW SFGLGFNAVY DATA SEQUENCE ARAKIERFAG DLGQLVAGQI MQSPAGQTQQ GQALAATANG IDSNTKIAHL DATA SEQUENCE NGNQWGFGWN AGILYELDKN NRYALTYRSE VKIDFKGNYS SDLNRAFNNY DATA SEQUENCE GLPIPTATGG ATQSGYLTLN LPEMWEVSGY NRVDPQWAIH YSLAYTSWSQ DATA SEQUENCE FQQLKATSTS GDTLFQKHEG FKDAYRIALG TTYYYDDNWT FRTGIAFDDS DATA SEQUENCE PVPAQNRSIS IPDQDRFWLS AGTTYAFNKD ASVDVGVSYM HGQSVKINEG DATA SEQUENCE PYQFESEGKA WLFGTNFNYA F VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.634 177.584 0.084 0.000 1.274 1 A CA 0.000 52.137 52.037 0.167 0.000 0.836 1 A CB 0.000 19.197 19.000 0.328 0.000 0.831 2 G N -1.213 107.710 108.800 0.204 0.000 3.392 2 G HA2 0.457 4.417 3.960 0.000 0.000 0.188 2 G HA3 0.457 4.417 3.960 0.000 0.000 0.188 2 G C 0.296 175.228 174.900 0.054 0.000 1.485 2 G CA 0.381 45.527 45.100 0.076 0.000 0.943 2 G HN 0.244 nan 8.290 nan 0.000 0.627 3 F N 0.033 120.169 119.950 0.311 0.000 2.727 3 F HA 0.319 4.846 4.527 0.000 0.000 0.302 3 F C 2.458 178.681 175.800 0.705 0.000 1.097 3 F CA 0.398 58.691 58.000 0.488 0.000 1.330 3 F CB 0.936 40.068 39.000 0.219 0.000 1.084 3 F HN 0.207 nan 8.300 nan 0.000 0.578 4 Q N -1.360 118.785 119.800 0.575 0.000 2.519 4 Q HA 0.255 4.595 4.340 0.000 0.000 0.248 4 Q C -0.461 175.617 176.000 0.130 0.000 0.804 4 Q CA 0.185 56.224 55.803 0.394 0.000 0.979 4 Q CB 1.292 30.237 28.738 0.346 0.000 1.282 4 Q HN -0.033 nan 8.270 nan 0.000 0.558 5 L N 2.693 123.942 121.223 0.043 0.000 2.356 5 L HA 0.399 4.740 4.340 0.000 0.000 0.277 5 L C -0.586 176.180 176.870 -0.173 0.000 0.996 5 L CA -0.370 54.363 54.840 -0.178 0.000 0.822 5 L CB 1.318 43.144 42.059 -0.388 0.000 1.256 5 L HN 0.312 nan 8.230 nan 0.000 0.413 6 N N 3.538 122.092 118.700 -0.244 0.000 2.386 6 N HA 0.081 4.821 4.740 0.000 0.000 0.291 6 N C -0.781 174.614 175.510 -0.191 0.000 1.309 6 N CA -0.233 52.715 53.050 -0.170 0.000 0.948 6 N CB 0.367 38.750 38.487 -0.172 0.000 1.083 6 N HN 0.400 nan 8.380 nan 0.000 0.527 7 E N -0.861 119.291 120.200 -0.079 0.000 2.795 7 E HA 0.219 4.569 4.350 0.000 0.000 0.226 7 E C -0.874 175.720 176.600 -0.009 0.000 1.088 7 E CA -0.379 55.992 56.400 -0.050 0.000 0.812 7 E CB -0.033 29.694 29.700 0.045 0.000 1.328 7 E HN 0.567 nan 8.360 nan 0.000 0.410 8 F N -0.528 119.413 119.950 -0.015 0.000 2.695 8 F HA 0.518 5.045 4.527 0.000 0.000 0.303 8 F C 0.393 176.336 175.800 0.239 0.000 1.091 8 F CA -0.521 57.535 58.000 0.094 0.000 1.300 8 F CB 0.694 39.713 39.000 0.032 0.000 1.071 8 F HN 0.179 nan 8.300 nan 0.000 0.578 9 S N -1.117 114.473 115.700 -0.183 0.000 2.597 9 S HA 0.370 4.840 4.470 0.000 0.000 0.274 9 S C 0.079 174.631 174.600 -0.080 0.000 1.132 9 S CA -0.205 57.978 58.200 -0.028 0.000 0.835 9 S CB 1.061 64.269 63.200 0.014 0.000 1.092 9 S HN 0.025 nan 8.310 nan 0.000 0.457 10 S N 1.102 116.778 115.700 -0.042 0.000 2.548 10 S HA 0.085 4.555 4.470 0.000 0.000 0.215 10 S C 1.507 176.047 174.600 -0.099 0.000 0.976 10 S CA 0.550 58.712 58.200 -0.063 0.000 0.908 10 S CB 0.055 63.225 63.200 -0.051 0.000 0.781 10 S HN 0.574 nan 8.310 nan 0.000 0.519 11 S N 1.700 117.339 115.700 -0.102 0.000 2.362 11 S HA 0.029 4.499 4.470 0.000 0.000 0.221 11 S C 2.256 176.727 174.600 -0.214 0.000 1.032 11 S CA 0.943 59.072 58.200 -0.118 0.000 0.973 11 S CB -0.861 62.291 63.200 -0.080 0.000 0.849 11 S HN 0.594 nan 8.310 nan 0.000 0.465 12 G N 1.974 110.612 108.800 -0.269 0.000 2.422 12 G HA2 -0.153 3.807 3.960 0.000 0.000 0.218 12 G HA3 -0.153 3.807 3.960 0.000 0.000 0.218 12 G C 1.338 175.563 174.900 -1.124 0.000 1.146 12 G CA 0.673 45.463 45.100 -0.516 0.000 0.769 12 G HN 0.396 nan 8.290 nan 0.000 0.547 13 L N 1.576 122.321 121.223 -0.797 0.000 2.353 13 L HA 0.161 4.502 4.340 0.000 0.000 0.220 13 L C 2.460 179.161 176.870 -0.281 0.000 1.133 13 L CA 1.774 56.292 54.840 -0.537 0.000 0.798 13 L CB -0.420 41.564 42.059 -0.125 0.000 0.922 13 L HN 0.143 nan 8.230 nan 0.000 0.445 14 G N -0.786 107.866 108.800 -0.246 0.000 2.662 14 G HA2 -0.057 3.903 3.960 0.000 0.000 0.212 14 G HA3 -0.057 3.903 3.960 0.000 0.000 0.212 14 G C 1.284 176.128 174.900 -0.094 0.000 1.141 14 G CA 0.145 45.181 45.100 -0.107 0.000 0.797 14 G HN 0.541 nan 8.290 nan 0.000 0.531 15 R N -0.286 120.099 120.500 -0.192 0.000 2.552 15 R HA 0.606 4.946 4.340 0.000 0.000 0.314 15 R C 0.981 177.205 176.300 -0.127 0.000 1.041 15 R CA 0.288 56.323 56.100 -0.107 0.000 1.076 15 R CB -0.067 30.150 30.300 -0.139 0.000 1.290 15 R HN 0.272 nan 8.270 nan 0.000 0.563 16 A N 1.452 124.163 122.820 -0.181 0.000 2.704 16 A HA -0.285 4.035 4.320 0.000 0.000 0.299 16 A C -0.204 177.203 177.584 -0.296 0.000 1.507 16 A CA 0.985 52.957 52.037 -0.108 0.000 0.776 16 A CB -2.534 16.541 19.000 0.124 0.000 1.027 16 A HN 0.721 nan 8.150 nan 0.000 0.475 17 Y N -1.779 118.381 120.300 -0.234 0.000 2.980 17 Y HA -0.221 4.329 4.550 0.000 0.000 0.199 17 Y C 0.918 176.736 175.900 -0.138 0.000 1.319 17 Y CA 0.895 58.855 58.100 -0.234 0.000 0.877 17 Y CB -1.935 36.304 38.460 -0.368 0.000 1.259 17 Y HN 1.330 nan 8.280 nan 0.000 0.437 18 S N -0.473 115.232 115.700 0.008 0.000 2.437 18 S HA 0.643 5.113 4.470 0.000 0.000 0.305 18 S C 0.992 175.628 174.600 0.059 0.000 1.109 18 S CA -0.322 57.918 58.200 0.068 0.000 1.099 18 S CB 1.935 65.229 63.200 0.157 0.000 1.004 18 S HN 1.472 nan 8.310 nan 0.000 0.475 19 G N 1.433 110.262 108.800 0.048 0.000 2.166 19 G HA2 -0.233 3.727 3.960 0.000 0.000 0.260 19 G HA3 -0.233 3.727 3.960 0.000 0.000 0.260 19 G C -0.072 174.803 174.900 -0.041 0.000 0.986 19 G CA 0.142 45.226 45.100 -0.027 0.000 0.683 19 G HN 0.780 nan 8.290 nan 0.000 0.527 20 E N -0.214 119.995 120.200 0.015 0.000 2.467 20 E HA 0.376 4.726 4.350 0.000 0.000 0.264 20 E C 1.431 178.014 176.600 -0.027 0.000 1.020 20 E CA 1.198 57.620 56.400 0.036 0.000 0.945 20 E CB 0.304 30.103 29.700 0.164 0.000 0.942 20 E HN 1.428 nan 8.360 nan 0.000 0.449 21 G N 1.109 109.868 108.800 -0.069 0.000 2.194 21 G HA2 -0.272 3.688 3.960 0.000 0.000 0.236 21 G HA3 -0.272 3.688 3.960 0.000 0.000 0.236 21 G C 0.701 175.570 174.900 -0.052 0.000 0.987 21 G CA 0.690 45.749 45.100 -0.068 0.000 0.635 21 G HN 0.734 nan 8.290 nan 0.000 0.520 22 A N -0.738 122.037 122.820 -0.075 0.000 1.937 22 A HA 0.716 5.036 4.320 0.000 0.000 0.198 22 A C 0.983 178.474 177.584 -0.155 0.000 1.635 22 A CA 0.672 52.659 52.037 -0.082 0.000 1.111 22 A CB 0.297 19.251 19.000 -0.078 0.000 1.165 22 A HN 0.643 nan 8.150 nan 0.000 0.460 23 I N -0.033 120.390 120.570 -0.246 0.000 2.938 23 I HA 0.354 4.524 4.170 0.000 0.000 0.285 23 I C 0.956 176.926 176.117 -0.245 0.000 1.182 23 I CA 0.621 61.657 61.300 -0.440 0.000 1.388 23 I CB 1.140 38.863 38.000 -0.461 0.000 1.390 23 I HN 0.274 nan 8.210 nan 0.000 0.600 24 A N 1.785 124.456 122.820 -0.248 0.000 2.446 24 A HA 0.120 4.440 4.320 0.000 0.000 0.218 24 A C 0.825 178.344 177.584 -0.109 0.000 1.200 24 A CA -0.386 51.600 52.037 -0.085 0.000 1.259 24 A CB -0.295 18.641 19.000 -0.107 0.000 1.136 24 A HN 0.697 nan 8.150 nan 0.000 0.450 25 D N 1.612 121.935 120.400 -0.128 0.000 2.190 25 D HA -0.092 4.548 4.640 0.000 0.000 0.200 25 D C 0.614 176.927 176.300 0.023 0.000 0.992 25 D CA 2.187 56.142 54.000 -0.075 0.000 0.854 25 D CB 0.140 40.923 40.800 -0.029 0.000 0.936 25 D HN 0.860 nan 8.370 nan 0.000 0.462 26 D N -2.251 118.214 120.400 0.108 0.000 2.566 26 D HA 0.470 5.110 4.640 0.000 0.000 0.254 26 D C -0.881 175.538 176.300 0.199 0.000 1.090 26 D CA -1.017 53.087 54.000 0.174 0.000 1.034 26 D CB 1.049 41.894 40.800 0.074 0.000 1.434 26 D HN -0.119 nan 8.370 nan 0.000 0.509 27 A N -0.132 122.707 122.820 0.032 0.000 3.026 27 A HA 0.539 4.859 4.320 0.000 0.000 0.272 27 A C 0.780 178.228 177.584 -0.227 0.000 1.782 27 A CA 0.384 52.281 52.037 -0.233 0.000 1.451 27 A CB -1.377 17.503 19.000 -0.200 0.000 1.081 27 A HN 0.699 nan 8.150 nan 0.000 0.611 28 G N 0.067 108.706 108.800 -0.268 0.000 2.414 28 G HA2 -0.004 3.956 3.960 0.000 0.000 0.198 28 G HA3 -0.004 3.956 3.960 0.000 0.000 0.198 28 G C 0.877 175.559 174.900 -0.364 0.000 1.399 28 G CA 0.031 44.859 45.100 -0.453 0.000 0.618 28 G HN 0.512 nan 8.290 nan 0.000 1.054 29 N N 1.591 120.184 118.700 -0.178 0.000 2.459 29 N HA -0.046 4.694 4.740 0.000 0.000 0.181 29 N C 2.491 177.823 175.510 -0.297 0.000 1.046 29 N CA 1.200 54.110 53.050 -0.233 0.000 0.904 29 N CB 0.028 38.466 38.487 -0.081 0.000 0.964 29 N HN 0.349 nan 8.380 nan 0.000 0.444 30 V N -0.881 118.862 119.914 -0.285 0.000 2.324 30 V HA -0.242 3.878 4.120 0.000 0.000 0.250 30 V C 2.133 178.084 176.094 -0.238 0.000 1.060 30 V CA 2.070 64.230 62.300 -0.233 0.000 1.042 30 V CB -1.448 30.213 31.823 -0.270 0.000 0.650 30 V HN 0.344 nan 8.190 nan 0.000 0.450 31 S N -0.020 115.487 115.700 -0.320 0.000 2.474 31 S HA -0.090 4.380 4.470 0.000 0.000 0.235 31 S C 1.952 176.297 174.600 -0.424 0.000 0.997 31 S CA 1.144 59.170 58.200 -0.290 0.000 0.949 31 S CB -0.387 62.678 63.200 -0.225 0.000 0.766 31 S HN 0.507 nan 8.310 nan 0.000 0.517 32 R N 1.583 121.762 120.500 -0.534 0.000 2.206 32 R HA 0.398 4.738 4.340 0.000 0.000 0.198 32 R C -0.264 175.877 176.300 -0.266 0.000 0.986 32 R CA 0.292 56.093 56.100 -0.499 0.000 1.029 32 R CB -0.160 29.775 30.300 -0.609 0.000 0.966 32 R HN 0.501 nan 8.270 nan 0.000 0.487 33 N N -1.193 117.388 118.700 -0.199 0.000 2.578 33 N HA 0.185 4.926 4.740 0.000 0.000 0.282 33 N C -2.613 172.858 175.510 -0.064 0.000 1.119 33 N CA -1.567 51.421 53.050 -0.104 0.000 0.948 33 N CB 1.866 40.309 38.487 -0.072 0.000 1.546 33 N HN -0.257 nan 8.380 nan 0.000 0.525 34 P HA -0.095 nan 4.420 nan 0.000 0.213 34 P C 1.013 178.341 177.300 0.048 0.000 1.170 34 P CA 1.992 65.107 63.100 0.025 0.000 0.898 34 P CB 0.138 31.885 31.700 0.079 0.000 0.787 35 A N -0.603 122.255 122.820 0.064 0.000 2.104 35 A HA -0.215 4.105 4.320 0.000 0.000 0.223 35 A C 2.093 179.707 177.584 0.050 0.000 1.164 35 A CA 1.514 53.590 52.037 0.066 0.000 0.659 35 A CB -1.896 17.113 19.000 0.014 0.000 0.808 35 A HN 0.172 nan 8.150 nan 0.000 0.465 36 L N -0.653 120.591 121.223 0.035 0.000 2.549 36 L HA -0.109 4.231 4.340 0.000 0.000 0.229 36 L C 2.106 179.071 176.870 0.159 0.000 1.158 36 L CA 0.285 55.166 54.840 0.068 0.000 0.842 36 L CB -0.407 41.683 42.059 0.051 0.000 0.952 36 L HN 0.446 nan 8.230 nan 0.000 0.452 37 I N 0.022 120.652 120.570 0.101 0.000 2.163 37 I HA -0.288 3.882 4.170 0.000 0.000 0.243 37 I C 2.294 178.514 176.117 0.172 0.000 1.085 37 I CA 1.927 63.286 61.300 0.098 0.000 1.347 37 I CB -0.509 37.526 38.000 0.058 0.000 1.044 37 I HN 0.401 nan 8.210 nan 0.000 0.408 38 T N -1.760 112.877 114.554 0.137 0.000 3.427 38 T HA -0.075 4.275 4.350 0.000 0.000 0.256 38 T C 1.120 175.854 174.700 0.056 0.000 1.172 38 T CA 0.446 62.613 62.100 0.112 0.000 1.018 38 T CB -0.156 68.775 68.868 0.106 0.000 0.981 38 T HN 0.125 nan 8.240 nan 0.000 0.555 39 M N 0.206 119.857 119.600 0.086 0.000 2.333 39 M HA 0.488 4.968 4.480 0.000 0.000 0.257 39 M C -1.057 175.032 176.300 -0.352 0.000 1.078 39 M CA -0.852 54.380 55.300 -0.114 0.000 1.005 39 M CB 0.210 32.727 32.600 -0.139 0.000 1.444 39 M HN 0.204 nan 8.290 nan 0.000 0.496 40 F N 0.132 120.027 119.950 -0.091 0.000 2.507 40 F HA 0.303 4.830 4.527 0.001 0.000 0.325 40 F C 0.853 176.588 175.800 -0.108 0.000 1.116 40 F CA -1.297 56.633 58.000 -0.117 0.000 0.930 40 F CB 1.142 40.044 39.000 -0.163 0.000 1.146 40 F HN 0.108 nan 8.300 nan 0.000 0.447 41 D N 0.824 121.227 120.400 0.006 0.000 2.354 41 D HA 0.020 4.660 4.640 0.000 0.000 0.209 41 D C 0.310 176.582 176.300 -0.047 0.000 1.015 41 D CA 0.318 54.309 54.000 -0.014 0.000 0.867 41 D CB 0.397 41.179 40.800 -0.029 0.000 0.933 41 D HN 0.469 nan 8.370 nan 0.000 0.520 42 R N -0.430 120.019 120.500 -0.085 0.000 2.774 42 R HA 0.531 4.872 4.340 0.000 0.000 0.272 42 R C -3.374 172.735 176.300 -0.319 0.000 1.000 42 R CA -1.953 53.985 56.100 -0.270 0.000 0.906 42 R CB -0.096 30.014 30.300 -0.317 0.000 1.227 42 R HN -0.309 nan 8.270 nan 0.000 0.468 43 P HA 0.077 nan 4.420 nan 0.000 0.264 43 P C -0.955 176.189 177.300 -0.261 0.000 1.183 43 P CA 0.562 63.410 63.100 -0.421 0.000 0.763 43 P CB 0.521 32.062 31.700 -0.266 0.000 0.807 44 T N 3.732 118.113 114.554 -0.288 0.000 3.335 44 T HA 0.434 4.784 4.350 0.000 0.000 0.321 44 T C -0.546 174.142 174.700 -0.020 0.000 0.960 44 T CA -0.421 61.597 62.100 -0.138 0.000 1.034 44 T CB 0.013 68.806 68.868 -0.126 0.000 1.040 44 T HN 0.198 nan 8.240 nan 0.000 0.454 45 F N 0.852 120.909 119.950 0.178 0.000 2.461 45 F HA 0.928 5.456 4.527 0.000 0.000 0.332 45 F C 0.086 176.007 175.800 0.202 0.000 1.073 45 F CA -1.425 56.716 58.000 0.234 0.000 1.017 45 F CB 1.204 40.382 39.000 0.297 0.000 1.301 45 F HN 0.456 nan 8.300 nan 0.000 0.492 46 S N 0.682 116.799 115.700 0.695 0.000 2.590 46 S HA 0.705 5.175 4.470 0.000 0.000 0.286 46 S C -1.373 173.508 174.600 0.467 0.000 1.147 46 S CA -0.046 58.465 58.200 0.519 0.000 0.963 46 S CB 0.390 63.800 63.200 0.350 0.000 1.124 46 S HN 1.404 nan 8.310 nan 0.000 0.458 47 A N 2.720 125.798 122.820 0.429 0.000 2.430 47 A HA 1.092 5.412 4.320 0.000 0.000 0.300 47 A C 0.352 178.066 177.584 0.217 0.000 1.124 47 A CA -0.217 51.956 52.037 0.225 0.000 0.766 47 A CB 1.401 20.498 19.000 0.162 0.000 1.328 47 A HN 1.885 nan 8.150 nan 0.000 0.424 48 G N -1.709 107.154 108.800 0.104 0.000 2.317 48 G HA2 0.732 4.692 3.960 0.000 0.000 0.293 48 G HA3 0.732 4.692 3.960 0.000 0.000 0.293 48 G C -0.993 173.862 174.900 -0.074 0.000 1.287 48 G CA 0.366 45.502 45.100 0.060 0.000 0.850 48 G HN 2.193 nan 8.290 nan 0.000 0.515 49 A N -1.503 121.209 122.820 -0.180 0.000 2.587 49 A HA 0.903 5.223 4.320 0.000 0.000 0.293 49 A C -1.485 175.923 177.584 -0.293 0.000 1.087 49 A CA -0.550 51.270 52.037 -0.362 0.000 0.692 49 A CB 1.997 20.465 19.000 -0.886 0.000 1.291 49 A HN 1.781 nan 8.150 nan 0.000 0.407 50 V N 1.325 121.091 119.914 -0.246 0.000 2.577 50 V HA 0.405 4.525 4.120 0.000 0.000 0.303 50 V C -1.219 174.878 176.094 0.005 0.000 1.042 50 V CA -0.443 61.817 62.300 -0.065 0.000 0.872 50 V CB 1.478 33.309 31.823 0.013 0.000 0.998 50 V HN 0.891 nan 8.190 nan 0.000 0.423 51 Y N 5.975 126.301 120.300 0.042 0.000 2.334 51 Y HA 0.774 5.324 4.550 0.000 0.000 0.328 51 Y C -0.412 175.666 175.900 0.297 0.000 1.130 51 Y CA -0.958 57.312 58.100 0.282 0.000 1.163 51 Y CB 1.318 40.076 38.460 0.495 0.000 1.207 51 Y HN 0.544 nan 8.280 nan 0.000 0.471 52 I N 5.601 125.883 120.570 -0.480 0.000 2.478 52 I HA 0.233 4.403 4.170 0.000 0.000 0.287 52 I C -1.433 174.330 176.117 -0.591 0.000 1.042 52 I CA -0.766 60.306 61.300 -0.380 0.000 1.067 52 I CB 1.811 39.705 38.000 -0.175 0.000 1.233 52 I HN 0.530 nan 8.210 nan 0.000 0.431 53 D N 8.925 129.163 120.400 -0.270 0.000 2.438 53 D HA 0.445 5.085 4.640 0.000 0.000 0.257 53 D C -2.683 173.642 176.300 0.042 0.000 1.148 53 D CA -1.974 51.988 54.000 -0.064 0.000 0.902 53 D CB 1.661 42.611 40.800 0.249 0.000 1.062 53 D HN 0.095 nan 8.370 nan 0.000 0.518 54 P HA 0.367 nan 4.420 nan 0.000 0.282 54 P C -0.877 176.407 177.300 -0.026 0.000 1.287 54 P CA -0.523 62.542 63.100 -0.059 0.000 0.792 54 P CB 0.874 32.503 31.700 -0.118 0.000 1.163 55 D N 0.117 120.479 120.400 -0.063 0.000 2.381 55 D HA 0.253 4.893 4.640 0.000 0.000 0.245 55 D C -1.731 174.506 176.300 -0.106 0.000 1.297 55 D CA -0.038 53.930 54.000 -0.052 0.000 0.931 55 D CB 0.651 41.452 40.800 0.002 0.000 1.334 55 D HN -0.094 nan 8.370 nan 0.000 0.535 56 V N 3.116 122.957 119.914 -0.122 0.000 2.448 56 V HA 0.557 4.678 4.120 0.000 0.000 0.295 56 V C -0.131 175.887 176.094 -0.126 0.000 1.025 56 V CA -0.786 61.430 62.300 -0.140 0.000 0.859 56 V CB 1.761 33.485 31.823 -0.165 0.000 0.988 56 V HN 0.329 nan 8.190 nan 0.000 0.431 57 N N 4.554 123.199 118.700 -0.091 0.000 2.225 57 N HA 0.710 5.451 4.740 0.000 0.000 0.298 57 N C -1.384 174.118 175.510 -0.013 0.000 1.076 57 N CA -0.858 52.159 53.050 -0.055 0.000 0.792 57 N CB 2.367 40.838 38.487 -0.027 0.000 1.498 57 N HN 0.388 nan 8.380 nan 0.000 0.474 58 I N 1.046 121.635 120.570 0.032 0.000 2.648 58 I HA 0.591 4.762 4.170 0.000 0.000 0.304 58 I C 0.072 176.285 176.117 0.160 0.000 1.009 58 I CA -0.602 60.760 61.300 0.104 0.000 1.114 58 I CB 1.385 39.471 38.000 0.143 0.000 1.293 58 I HN 0.758 nan 8.210 nan 0.000 0.449 59 S N 1.800 117.624 115.700 0.206 0.000 2.547 59 S HA 0.953 5.423 4.470 0.000 0.000 0.270 59 S C -0.534 174.191 174.600 0.207 0.000 1.150 59 S CA -0.264 58.051 58.200 0.191 0.000 0.850 59 S CB 2.403 65.674 63.200 0.118 0.000 1.118 59 S HN 1.445 nan 8.310 nan 0.000 0.461 60 G N 0.443 109.336 108.800 0.155 0.000 2.369 60 G HA2 0.428 4.388 3.960 0.000 0.000 0.295 60 G HA3 0.428 4.388 3.960 0.000 0.000 0.295 60 G C -1.342 173.596 174.900 0.064 0.000 1.298 60 G CA -0.232 44.927 45.100 0.098 0.000 0.940 60 G HN 1.206 nan 8.290 nan 0.000 0.536 61 T N -0.036 114.528 114.554 0.016 0.000 2.861 61 T HA 0.667 5.018 4.350 0.000 0.000 0.287 61 T C 0.211 174.908 174.700 -0.004 0.000 1.003 61 T CA 0.057 62.163 62.100 0.009 0.000 0.977 61 T CB 1.646 70.519 68.868 0.008 0.000 0.996 61 T HN 1.097 nan 8.240 nan 0.000 0.448 62 S N 2.231 117.947 115.700 0.027 0.000 2.576 62 S HA 0.229 4.699 4.470 0.000 0.000 0.276 62 S C -1.471 173.109 174.600 -0.033 0.000 1.339 62 S CA -1.454 56.789 58.200 0.072 0.000 1.039 62 S CB 0.516 63.805 63.200 0.148 0.000 0.902 62 S HN 0.367 nan 8.310 nan 0.000 0.516 63 P HA -0.104 nan 4.420 nan 0.000 0.216 63 P C 1.358 178.607 177.300 -0.085 0.000 1.150 63 P CA 1.278 64.305 63.100 -0.120 0.000 0.837 63 P CB -0.094 31.492 31.700 -0.191 0.000 0.786 64 S N -1.633 114.017 115.700 -0.083 0.000 2.653 64 S HA 0.095 4.565 4.470 0.000 0.000 0.233 64 S C 1.779 176.364 174.600 -0.025 0.000 0.970 64 S CA 0.832 59.003 58.200 -0.049 0.000 0.947 64 S CB -1.603 61.578 63.200 -0.032 0.000 0.771 64 S HN 0.328 nan 8.310 nan 0.000 0.538 65 G N 1.004 109.790 108.800 -0.024 0.000 2.304 65 G HA2 -0.327 3.633 3.960 0.000 0.000 0.252 65 G HA3 -0.327 3.633 3.960 0.000 0.000 0.252 65 G C 0.374 175.272 174.900 -0.003 0.000 1.014 65 G CA 0.267 45.359 45.100 -0.013 0.000 0.619 65 G HN 0.637 nan 8.290 nan 0.000 0.525 66 R N 0.790 121.290 120.500 -0.000 0.000 2.707 66 R HA 0.497 4.837 4.340 0.000 0.000 0.270 66 R C 0.874 177.175 176.300 0.002 0.000 1.083 66 R CA 0.531 56.632 56.100 0.001 0.000 1.182 66 R CB 0.535 30.831 30.300 -0.007 0.000 1.084 66 R HN 0.281 nan 8.270 nan 0.000 0.528 67 S N 0.975 116.679 115.700 0.008 0.000 2.528 67 S HA 0.130 4.600 4.470 0.000 0.000 0.277 67 S C 0.750 175.357 174.600 0.011 0.000 1.297 67 S CA -0.574 57.643 58.200 0.029 0.000 1.052 67 S CB 0.384 63.619 63.200 0.059 0.000 0.917 67 S HN 0.485 nan 8.310 nan 0.000 0.492 68 L N 3.909 125.166 121.223 0.056 0.000 2.685 68 L HA 0.302 4.642 4.340 0.000 0.000 0.233 68 L C 1.130 178.240 176.870 0.401 0.000 1.173 68 L CA -0.095 54.809 54.840 0.106 0.000 0.961 68 L CB -0.192 41.943 42.059 0.126 0.000 1.217 68 L HN 0.616 nan 8.230 nan 0.000 0.478 69 K N 1.835 122.422 120.400 0.312 0.000 2.237 69 K HA 0.546 4.866 4.320 0.000 0.000 0.270 69 K C -0.525 176.269 176.600 0.323 0.000 1.015 69 K CA -0.004 56.450 56.287 0.278 0.000 0.949 69 K CB 1.009 33.607 32.500 0.163 0.000 0.976 69 K HN 0.078 nan 8.250 nan 0.000 0.472 70 A N 4.000 126.924 122.820 0.174 0.000 2.511 70 A HA 0.250 4.570 4.320 0.000 0.000 0.292 70 A C -1.851 175.721 177.584 -0.020 0.000 1.045 70 A CA -0.995 51.067 52.037 0.042 0.000 0.870 70 A CB 0.846 19.792 19.000 -0.090 0.000 1.361 70 A HN 0.715 nan 8.150 nan 0.000 0.396 71 D N 1.451 121.829 120.400 -0.037 0.000 2.175 71 D HA 0.307 4.947 4.640 0.000 0.000 0.248 71 D C 0.402 176.641 176.300 -0.102 0.000 1.047 71 D CA 0.203 54.172 54.000 -0.052 0.000 0.883 71 D CB 1.114 41.900 40.800 -0.022 0.000 1.180 71 D HN 0.736 nan 8.370 nan 0.000 0.438 72 N N 1.387 120.023 118.700 -0.108 0.000 2.641 72 N HA -0.195 4.545 4.740 0.000 0.000 0.267 72 N C 0.817 176.203 175.510 -0.207 0.000 1.087 72 N CA -0.121 52.853 53.050 -0.127 0.000 0.731 72 N CB -0.607 37.832 38.487 -0.081 0.000 0.886 72 N HN 0.523 nan 8.380 nan 0.000 0.547 73 I N -2.039 118.350 120.570 -0.301 0.000 3.578 73 I HA 0.261 4.431 4.170 0.000 0.000 0.295 73 I C 0.704 176.598 176.117 -0.373 0.000 1.280 73 I CA 0.244 61.248 61.300 -0.492 0.000 1.347 73 I CB 0.326 37.803 38.000 -0.871 0.000 1.051 73 I HN 0.264 nan 8.210 nan 0.000 0.460 74 A N 4.227 126.897 122.820 -0.251 0.000 2.280 74 A HA 0.626 4.946 4.320 0.000 0.000 0.320 74 A C -2.198 175.302 177.584 -0.139 0.000 1.366 74 A CA -1.540 50.384 52.037 -0.189 0.000 0.938 74 A CB -0.146 18.753 19.000 -0.169 0.000 1.157 74 A HN 0.137 nan 8.150 nan 0.000 0.536 75 P HA 0.182 nan 4.420 nan 0.000 0.296 75 P C 0.192 177.453 177.300 -0.065 0.000 1.295 75 P CA 0.179 63.232 63.100 -0.078 0.000 0.754 75 P CB 0.309 31.970 31.700 -0.066 0.000 1.311 76 T N -4.057 110.480 114.554 -0.029 0.000 2.925 76 T HA 0.756 5.106 4.350 0.000 0.000 0.285 76 T C -0.591 174.106 174.700 -0.006 0.000 1.021 76 T CA -0.763 61.304 62.100 -0.055 0.000 1.042 76 T CB 1.198 70.097 68.868 0.052 0.000 1.037 76 T HN 0.641 nan 8.240 nan 0.000 0.481 77 A N 1.190 123.980 122.820 -0.051 0.000 2.549 77 A HA 0.646 4.967 4.320 0.000 0.000 0.297 77 A C -2.019 175.732 177.584 0.279 0.000 1.061 77 A CA -0.987 51.114 52.037 0.106 0.000 0.690 77 A CB 1.158 20.187 19.000 0.047 0.000 1.287 77 A HN 0.817 nan 8.150 nan 0.000 0.402 78 W N 1.251 122.633 121.300 0.136 0.000 2.520 78 W HA 0.635 5.295 4.660 0.000 0.000 0.323 78 W C -1.008 175.578 176.519 0.111 0.000 1.062 78 W CA -0.508 56.953 57.345 0.194 0.000 1.215 78 W CB 2.066 31.644 29.460 0.197 0.000 1.340 78 W HN 0.474 nan 8.180 nan 0.000 0.516 79 V N 7.492 127.448 119.914 0.070 0.000 2.488 79 V HA 0.332 4.452 4.120 0.000 0.000 0.293 79 V C -1.980 174.078 176.094 -0.061 0.000 1.027 79 V CA -1.846 60.472 62.300 0.030 0.000 0.862 79 V CB 1.783 33.625 31.823 0.032 0.000 1.008 79 V HN 0.347 nan 8.190 nan 0.000 0.428 80 P HA 0.340 nan 4.420 nan 0.000 0.276 80 P C -1.286 175.989 177.300 -0.040 0.000 1.252 80 P CA -0.311 62.755 63.100 -0.057 0.000 0.802 80 P CB 1.099 32.795 31.700 -0.006 0.000 1.035 81 N N 1.198 119.861 118.700 -0.062 0.000 2.452 81 N HA 0.304 5.044 4.740 0.000 0.000 0.277 81 N C -1.424 173.952 175.510 -0.224 0.000 1.078 81 N CA -0.562 52.411 53.050 -0.128 0.000 0.947 81 N CB 1.485 39.947 38.487 -0.042 0.000 1.655 81 N HN 0.283 nan 8.380 nan 0.000 0.490 82 M N 2.435 121.825 119.600 -0.350 0.000 2.327 82 M HA 0.398 4.878 4.480 0.000 0.000 0.298 82 M C -1.699 174.354 176.300 -0.412 0.000 1.065 82 M CA -0.087 55.055 55.300 -0.263 0.000 0.916 82 M CB 1.535 34.072 32.600 -0.104 0.000 1.630 82 M HN 0.724 nan 8.290 nan 0.000 0.442 83 H N 3.317 122.477 119.070 0.150 0.000 2.865 83 H HA 0.636 5.192 4.556 0.000 0.000 0.372 83 H C -1.776 173.682 175.328 0.215 0.000 1.173 83 H CA -0.473 55.650 56.048 0.124 0.000 1.147 83 H CB 2.578 32.379 29.762 0.065 0.000 1.805 83 H HN 0.645 nan 8.280 nan 0.000 0.553 84 F N 1.326 121.299 119.950 0.038 0.000 2.605 84 F HA 0.431 4.958 4.527 0.000 0.000 0.320 84 F C -1.927 173.683 175.800 -0.316 0.000 1.159 84 F CA -0.570 57.376 58.000 -0.090 0.000 0.999 84 F CB 1.074 40.003 39.000 -0.118 0.000 1.258 84 F HN 0.212 nan 8.300 nan 0.000 0.464 85 V N 4.403 123.736 119.914 -0.967 0.000 2.709 85 V HA 0.988 5.108 4.120 0.000 0.000 0.308 85 V C -0.712 174.692 176.094 -1.151 0.000 1.062 85 V CA -0.514 61.171 62.300 -1.025 0.000 0.901 85 V CB 1.286 32.549 31.823 -0.933 0.000 1.003 85 V HN 1.151 nan 8.190 nan 0.000 0.425 86 A N 5.792 127.996 122.820 -1.026 0.000 2.566 86 A HA 0.963 5.283 4.320 0.000 0.000 0.297 86 A C -3.192 174.181 177.584 -0.352 0.000 1.059 86 A CA -1.345 50.273 52.037 -0.698 0.000 0.691 86 A CB 2.334 20.875 19.000 -0.766 0.000 1.282 86 A HN 0.554 nan 8.150 nan 0.000 0.401 87 P HA 0.560 nan 4.420 nan 0.000 0.278 87 P C 0.134 177.497 177.300 0.106 0.000 1.266 87 P CA -0.251 62.853 63.100 0.008 0.000 0.807 87 P CB 1.329 33.037 31.700 0.013 0.000 1.094 88 I N -0.789 119.885 120.570 0.174 0.000 4.228 88 I HA 0.075 4.245 4.170 0.000 0.000 0.298 88 I C 0.981 177.189 176.117 0.150 0.000 1.206 88 I CA 0.465 61.893 61.300 0.213 0.000 1.322 88 I CB 0.188 38.377 38.000 0.314 0.000 1.411 88 I HN 0.250 nan 8.210 nan 0.000 0.454 89 N N -0.538 118.237 118.700 0.126 0.000 2.719 89 N HA 0.112 4.852 4.740 0.000 0.000 0.133 89 N C 0.304 175.840 175.510 0.044 0.000 1.637 89 N CA 0.142 53.220 53.050 0.047 0.000 1.184 89 N CB 0.329 38.779 38.487 -0.061 0.000 0.995 89 N HN -0.032 nan 8.380 nan 0.000 0.423 90 D N -1.048 119.370 120.400 0.031 0.000 2.489 90 D HA 0.046 4.686 4.640 0.000 0.000 0.343 90 D C -0.086 176.260 176.300 0.077 0.000 1.295 90 D CA 0.343 54.369 54.000 0.044 0.000 0.908 90 D CB 0.639 41.451 40.800 0.020 0.000 1.382 90 D HN 0.514 nan 8.370 nan 0.000 0.468 91 Q N -0.878 118.976 119.800 0.089 0.000 2.181 91 Q HA 0.236 4.576 4.340 0.000 0.000 0.244 91 Q C 0.169 176.483 176.000 0.523 0.000 0.745 91 Q CA -0.203 55.749 55.803 0.249 0.000 0.934 91 Q CB 1.112 29.933 28.738 0.139 0.000 1.220 91 Q HN 0.062 nan 8.270 nan 0.000 0.478 92 F N 1.191 121.252 119.950 0.185 0.000 2.480 92 F HA 0.770 5.297 4.527 0.000 0.000 0.329 92 F C 0.343 176.234 175.800 0.152 0.000 1.091 92 F CA -1.089 57.005 58.000 0.157 0.000 0.972 92 F CB 2.350 41.399 39.000 0.082 0.000 1.150 92 F HN 0.061 nan 8.300 nan 0.000 0.467 93 G N 2.895 111.909 108.800 0.357 0.000 2.755 93 G HA2 0.389 4.349 3.960 0.000 0.000 0.297 93 G HA3 0.389 4.349 3.960 0.000 0.000 0.297 93 G C -2.129 172.918 174.900 0.245 0.000 1.441 93 G CA -0.749 44.494 45.100 0.240 0.000 0.964 93 G HN 0.733 nan 8.290 nan 0.000 0.540 94 W N 0.902 122.208 121.300 0.010 0.000 2.894 94 W HA 0.892 5.553 4.660 0.000 0.000 0.345 94 W C -0.325 176.157 176.519 -0.061 0.000 1.152 94 W CA -1.413 55.930 57.345 -0.003 0.000 1.089 94 W CB 1.587 31.061 29.460 0.024 0.000 1.454 94 W HN 1.372 nan 8.180 nan 0.000 0.589 95 G N -0.019 108.768 108.800 -0.021 0.000 2.752 95 G HA2 0.601 4.561 3.960 0.000 0.000 0.298 95 G HA3 0.601 4.561 3.960 0.000 0.000 0.298 95 G C -2.157 172.793 174.900 0.084 0.000 1.434 95 G CA -0.253 44.645 45.100 -0.337 0.000 1.004 95 G HN 0.809 nan 8.290 nan 0.000 0.560 96 A N 0.406 123.288 122.820 0.104 0.000 2.322 96 A HA 0.978 5.298 4.320 0.000 0.000 0.327 96 A C 0.093 177.791 177.584 0.189 0.000 1.134 96 A CA -0.276 51.926 52.037 0.275 0.000 0.831 96 A CB 2.014 21.268 19.000 0.422 0.000 1.288 96 A HN 2.060 nan 8.150 nan 0.000 0.472 97 S N -0.364 115.439 115.700 0.171 0.000 2.542 97 S HA 0.577 5.047 4.470 0.000 0.000 0.276 97 S C -1.760 172.889 174.600 0.080 0.000 1.148 97 S CA -0.503 57.783 58.200 0.145 0.000 0.886 97 S CB 0.557 63.896 63.200 0.231 0.000 1.109 97 S HN 0.669 nan 8.310 nan 0.000 0.458 98 I N 4.393 124.964 120.570 0.001 0.000 2.493 98 I HA 0.394 4.564 4.170 0.000 0.000 0.279 98 I C 0.150 176.247 176.117 -0.032 0.000 1.045 98 I CA -0.372 60.928 61.300 0.002 0.000 1.106 98 I CB 1.717 39.718 38.000 0.003 0.000 1.216 98 I HN 0.786 nan 8.210 nan 0.000 0.459 99 T N 0.887 115.445 114.554 0.006 0.000 2.693 99 T HA 0.657 5.007 4.350 0.000 0.000 0.278 99 T C 0.035 174.739 174.700 0.006 0.000 0.994 99 T CA -0.785 61.327 62.100 0.020 0.000 1.033 99 T CB 1.666 70.588 68.868 0.090 0.000 1.342 99 T HN 0.428 nan 8.240 nan 0.000 0.538 100 S N 0.121 115.822 115.700 0.001 0.000 2.722 100 S HA 0.691 5.161 4.470 0.000 0.000 0.292 100 S C -0.382 174.177 174.600 -0.069 0.000 1.135 100 S CA -0.811 57.377 58.200 -0.021 0.000 1.003 100 S CB 0.976 64.170 63.200 -0.010 0.000 1.067 100 S HN 0.713 nan 8.310 nan 0.000 0.546 101 N N -1.005 117.649 118.700 -0.077 0.000 2.989 101 N HA 0.423 5.163 4.740 0.000 0.000 0.338 101 N C -1.306 174.127 175.510 -0.128 0.000 1.369 101 N CA -0.838 52.123 53.050 -0.149 0.000 0.794 101 N CB 0.083 38.541 38.487 -0.048 0.000 1.359 101 N HN 0.676 nan 8.380 nan 0.000 0.609 102 Y N 0.034 120.328 120.300 -0.011 0.000 2.712 102 Y HA 0.349 4.899 4.550 0.000 0.000 0.333 102 Y C 1.329 177.227 175.900 -0.003 0.000 1.225 102 Y CA 0.398 58.518 58.100 0.033 0.000 1.499 102 Y CB -0.017 38.511 38.460 0.113 0.000 1.288 102 Y HN 0.404 nan 8.280 nan 0.000 0.575 103 G N 3.030 111.895 108.800 0.109 0.000 2.655 103 G HA2 0.534 4.494 3.960 0.000 0.000 0.296 103 G HA3 0.534 4.494 3.960 0.000 0.000 0.296 103 G C -1.965 172.908 174.900 -0.045 0.000 1.485 103 G CA -1.056 44.056 45.100 0.021 0.000 0.869 103 G HN 0.791 nan 8.290 nan 0.000 0.540 104 L N -0.506 120.678 121.223 -0.065 0.000 2.393 104 L HA 1.013 5.353 4.340 0.000 0.000 0.260 104 L C -0.484 176.338 176.870 -0.081 0.000 1.002 104 L CA -1.360 53.420 54.840 -0.099 0.000 0.818 104 L CB 2.484 44.469 42.059 -0.124 0.000 1.369 104 L HN 1.048 nan 8.230 nan 0.000 0.412 105 A N 1.449 124.213 122.820 -0.095 0.000 2.466 105 A HA 0.681 5.001 4.320 0.000 0.000 0.291 105 A C -0.497 177.010 177.584 -0.129 0.000 1.234 105 A CA -0.327 51.654 52.037 -0.093 0.000 0.752 105 A CB 1.275 20.226 19.000 -0.081 0.000 1.153 105 A HN 0.700 nan 8.150 nan 0.000 0.458 106 T N 2.409 116.889 114.554 -0.125 0.000 2.770 106 T HA 0.522 4.872 4.350 0.000 0.000 0.283 106 T C -0.763 173.813 174.700 -0.208 0.000 0.988 106 T CA -0.141 61.834 62.100 -0.209 0.000 0.957 106 T CB 0.592 69.386 68.868 -0.124 0.000 0.930 106 T HN 0.656 nan 8.240 nan 0.000 0.443 107 E N 3.591 123.573 120.200 -0.364 0.000 2.302 107 E HA 0.345 4.696 4.350 0.000 0.000 0.263 107 E C -1.106 175.266 176.600 -0.380 0.000 0.897 107 E CA -0.480 55.776 56.400 -0.240 0.000 0.809 107 E CB 1.393 31.011 29.700 -0.138 0.000 1.270 107 E HN 0.406 nan 8.360 nan 0.000 0.410 108 F N 0.873 120.740 119.950 -0.138 0.000 2.411 108 F HA 0.269 4.797 4.527 0.000 0.000 0.324 108 F C 1.181 176.880 175.800 -0.169 0.000 1.086 108 F CA -0.944 56.915 58.000 -0.234 0.000 1.028 108 F CB 0.689 39.477 39.000 -0.354 0.000 1.284 108 F HN 0.297 nan 8.300 nan 0.000 0.501 109 N N 1.760 120.490 118.700 0.050 0.000 2.411 109 N HA -0.027 4.713 4.740 0.000 0.000 0.259 109 N C 0.503 175.961 175.510 -0.086 0.000 1.103 109 N CA -0.101 52.939 53.050 -0.017 0.000 0.954 109 N CB 0.771 39.267 38.487 0.015 0.000 1.085 109 N HN 0.670 nan 8.380 nan 0.000 0.485 110 D N 1.725 121.950 120.400 -0.291 0.000 2.311 110 D HA -0.222 4.418 4.640 0.000 0.000 0.204 110 D C 0.918 176.947 176.300 -0.453 0.000 1.000 110 D CA 1.602 55.147 54.000 -0.758 0.000 0.910 110 D CB -0.521 39.782 40.800 -0.828 0.000 0.900 110 D HN 0.524 nan 8.370 nan 0.000 0.463 111 T N -3.664 110.786 114.554 -0.172 0.000 3.260 111 T HA 0.183 4.533 4.350 0.000 0.000 0.254 111 T C -0.256 174.471 174.700 0.046 0.000 0.951 111 T CA -1.052 61.011 62.100 -0.061 0.000 0.918 111 T CB -1.008 67.837 68.868 -0.037 0.000 1.098 111 T HN 0.194 nan 8.240 nan 0.000 0.563 112 Y N 1.367 121.615 120.300 -0.088 0.000 2.334 112 Y HA 0.605 5.155 4.550 0.000 0.000 0.328 112 Y C 1.064 176.941 175.900 -0.038 0.000 1.130 112 Y CA -1.656 56.418 58.100 -0.044 0.000 1.163 112 Y CB 1.279 39.714 38.460 -0.042 0.000 1.207 112 Y HN 0.200 nan 8.280 nan 0.000 0.471 113 A N 3.468 125.979 122.820 -0.516 0.000 2.264 113 A HA 0.121 4.441 4.320 0.000 0.000 0.207 113 A C 1.528 178.771 177.584 -0.568 0.000 1.196 113 A CA 1.066 52.870 52.037 -0.389 0.000 0.778 113 A CB -1.141 17.708 19.000 -0.251 0.000 0.779 113 A HN 1.039 nan 8.150 nan 0.000 0.483 114 G N -1.695 106.511 108.800 -0.989 0.000 3.651 114 G HA2 0.355 4.315 3.960 0.000 0.000 0.279 114 G HA3 0.355 4.315 3.960 0.000 0.000 0.279 114 G C 1.130 175.963 174.900 -0.112 0.000 1.024 114 G CA 0.747 45.464 45.100 -0.638 0.000 0.813 114 G HN 0.502 nan 8.290 nan 0.000 0.518 115 G N 1.798 110.623 108.800 0.042 0.000 2.703 115 G HA2 -0.363 3.597 3.960 0.000 0.000 0.222 115 G HA3 -0.363 3.597 3.960 0.000 0.000 0.222 115 G C 2.018 177.030 174.900 0.188 0.000 1.183 115 G CA 1.687 46.920 45.100 0.221 0.000 0.775 115 G HN 0.389 nan 8.290 nan 0.000 0.615 116 S N -0.410 115.390 115.700 0.166 0.000 2.393 116 S HA -0.200 4.270 4.470 0.000 0.000 0.234 116 S C 2.130 176.823 174.600 0.154 0.000 1.064 116 S CA 2.124 60.429 58.200 0.174 0.000 1.088 116 S CB -0.370 62.967 63.200 0.228 0.000 0.939 116 S HN 0.975 nan 8.310 nan 0.000 0.448 117 V N -2.679 117.298 119.914 0.104 0.000 3.176 117 V HA 0.711 4.831 4.120 0.000 0.000 0.332 117 V C 0.267 176.312 176.094 -0.081 0.000 1.414 117 V CA 0.102 62.443 62.300 0.067 0.000 1.133 117 V CB 0.432 32.326 31.823 0.118 0.000 1.088 117 V HN 0.279 nan 8.190 nan 0.000 0.473 118 G N -1.117 107.599 108.800 -0.139 0.000 2.417 118 G HA2 0.616 4.576 3.960 0.000 0.000 0.282 118 G HA3 0.616 4.576 3.960 0.000 0.000 0.282 118 G C -0.104 174.744 174.900 -0.086 0.000 1.388 118 G CA 0.398 45.228 45.100 -0.449 0.000 1.276 118 G HN 0.582 nan 8.290 nan 0.000 0.602 119 G N 0.331 109.305 108.800 0.289 0.000 2.574 119 G HA2 0.540 4.500 3.960 0.000 0.000 0.158 119 G HA3 0.540 4.500 3.960 0.000 0.000 0.158 119 G C -0.245 174.912 174.900 0.427 0.000 1.494 119 G CA 0.281 45.672 45.100 0.484 0.000 0.742 119 G HN 0.885 nan 8.290 nan 0.000 0.718 120 T N 1.383 116.098 114.554 0.269 0.000 3.293 120 T HA 0.533 4.884 4.350 0.000 0.000 0.320 120 T C -1.298 173.436 174.700 0.058 0.000 0.995 120 T CA -0.299 61.888 62.100 0.144 0.000 1.041 120 T CB 1.715 70.660 68.868 0.130 0.000 1.058 120 T HN 0.253 nan 8.240 nan 0.000 0.453 121 T N 2.641 117.214 114.554 0.031 0.000 3.150 121 T HA 0.412 4.762 4.350 0.000 0.000 0.383 121 T C -0.998 173.679 174.700 -0.038 0.000 1.313 121 T CA -0.872 61.224 62.100 -0.006 0.000 1.235 121 T CB 0.470 69.357 68.868 0.032 0.000 1.088 121 T HN 0.364 nan 8.240 nan 0.000 0.556 122 D N 2.599 122.961 120.400 -0.063 0.000 2.308 122 D HA 0.528 5.168 4.640 0.000 0.000 0.242 122 D C -0.746 175.500 176.300 -0.090 0.000 1.059 122 D CA -0.581 53.376 54.000 -0.071 0.000 0.830 122 D CB 2.361 43.121 40.800 -0.067 0.000 1.161 122 D HN 0.290 nan 8.370 nan 0.000 0.494 123 L N 1.875 123.057 121.223 -0.069 0.000 2.446 123 L HA 0.337 4.677 4.340 0.000 0.000 0.268 123 L C -0.979 175.868 176.870 -0.039 0.000 0.975 123 L CA -0.282 54.523 54.840 -0.058 0.000 0.848 123 L CB 1.592 43.633 42.059 -0.031 0.000 1.225 123 L HN 0.318 nan 8.230 nan 0.000 0.410 124 E N 3.396 123.567 120.200 -0.049 0.000 2.220 124 E HA 0.564 4.914 4.350 0.000 0.000 0.256 124 E C -1.388 175.187 176.600 -0.041 0.000 0.881 124 E CA -0.436 55.944 56.400 -0.033 0.000 0.766 124 E CB 1.173 30.855 29.700 -0.030 0.000 1.187 124 E HN 0.657 nan 8.360 nan 0.000 0.419 125 T N 1.852 116.394 114.554 -0.021 0.000 2.807 125 T HA 0.571 4.921 4.350 0.000 0.000 0.279 125 T C -0.257 174.433 174.700 -0.017 0.000 0.993 125 T CA -0.906 61.175 62.100 -0.032 0.000 0.970 125 T CB 1.337 70.194 68.868 -0.018 0.000 0.950 125 T HN 0.323 nan 8.240 nan 0.000 0.441 126 M N 3.182 122.777 119.600 -0.009 0.000 2.268 126 M HA 0.424 4.904 4.480 0.000 0.000 0.344 126 M C -0.385 175.912 176.300 -0.005 0.000 1.106 126 M CA -1.007 54.295 55.300 0.003 0.000 1.010 126 M CB 1.141 33.752 32.600 0.019 0.000 1.649 126 M HN 0.824 nan 8.290 nan 0.000 0.443 127 N N 4.042 122.744 118.700 0.003 0.000 2.399 127 N HA 0.544 5.284 4.740 0.000 0.000 0.280 127 N C -1.816 173.721 175.510 0.046 0.000 1.008 127 N CA -0.499 52.558 53.050 0.011 0.000 0.894 127 N CB 1.066 39.533 38.487 -0.032 0.000 1.273 127 N HN 0.606 nan 8.380 nan 0.000 0.486 128 L N 2.878 124.159 121.223 0.096 0.000 2.272 128 L HA 0.357 4.697 4.340 0.000 0.000 0.289 128 L C -0.272 176.657 176.870 0.098 0.000 1.032 128 L CA -0.652 54.258 54.840 0.117 0.000 0.810 128 L CB 1.142 43.309 42.059 0.179 0.000 1.205 128 L HN 0.594 nan 8.230 nan 0.000 0.422 129 N N 4.048 122.809 118.700 0.101 0.000 2.443 129 N HA 0.523 5.263 4.740 0.000 0.000 0.269 129 N C -1.526 174.086 175.510 0.170 0.000 0.985 129 N CA -0.431 52.681 53.050 0.103 0.000 0.921 129 N CB 1.231 39.750 38.487 0.052 0.000 1.195 129 N HN 0.507 nan 8.380 nan 0.000 0.492 130 L N 2.945 124.300 121.223 0.220 0.000 2.329 130 L HA 0.742 5.082 4.340 0.000 0.000 0.279 130 L C -0.836 176.186 176.870 0.252 0.000 1.014 130 L CA -0.303 54.697 54.840 0.267 0.000 0.814 130 L CB 1.198 43.412 42.059 0.258 0.000 1.257 130 L HN 0.895 nan 8.230 nan 0.000 0.424 131 S N 2.250 118.112 115.700 0.269 0.000 2.578 131 S HA 0.837 5.307 4.470 0.000 0.000 0.272 131 S C -0.752 173.994 174.600 0.243 0.000 1.145 131 S CA -0.320 58.011 58.200 0.218 0.000 0.835 131 S CB 1.477 64.772 63.200 0.158 0.000 1.104 131 S HN 0.851 nan 8.310 nan 0.000 0.458 132 G N -0.147 108.765 108.800 0.187 0.000 3.042 132 G HA2 0.988 4.948 3.960 0.000 0.000 0.278 132 G HA3 0.988 4.948 3.960 0.000 0.000 0.278 132 G C -0.903 174.091 174.900 0.157 0.000 1.371 132 G CA -0.661 44.550 45.100 0.184 0.000 1.009 132 G HN 1.745 nan 8.290 nan 0.000 0.523 133 A N -1.113 121.812 122.820 0.174 0.000 2.589 133 A HA 0.671 4.991 4.320 0.000 0.000 0.296 133 A C -2.067 175.743 177.584 0.375 0.000 1.062 133 A CA -0.530 51.650 52.037 0.239 0.000 0.686 133 A CB 1.041 20.163 19.000 0.203 0.000 1.282 133 A HN 1.211 nan 8.150 nan 0.000 0.404 134 Y N 1.950 122.421 120.300 0.286 0.000 2.350 134 Y HA 0.655 5.205 4.550 0.000 0.000 0.338 134 Y C 0.155 176.292 175.900 0.395 0.000 0.961 134 Y CA -0.917 57.433 58.100 0.417 0.000 1.100 134 Y CB 1.187 39.885 38.460 0.396 0.000 1.179 134 Y HN 0.826 nan 8.280 nan 0.000 0.454 135 R N 6.422 127.149 120.500 0.378 0.000 2.215 135 R HA 0.209 4.550 4.340 0.000 0.000 0.336 135 R C -0.545 175.639 176.300 -0.192 0.000 0.996 135 R CA -0.421 55.734 56.100 0.092 0.000 0.847 135 R CB 0.885 31.269 30.300 0.141 0.000 1.127 135 R HN 0.870 nan 8.270 nan 0.000 0.465 136 L N 3.310 124.408 121.223 -0.209 0.000 2.027 136 L HA -0.065 4.275 4.340 0.000 0.000 0.206 136 L C 0.900 177.778 176.870 0.013 0.000 1.074 136 L CA 1.594 56.312 54.840 -0.204 0.000 0.745 136 L CB -0.645 41.433 42.059 0.031 0.000 0.898 136 L HN 0.803 nan 8.230 nan 0.000 0.433 137 N N -3.674 115.088 118.700 0.103 0.000 3.587 137 N HA 0.014 4.755 4.740 0.000 0.000 0.339 137 N C -0.084 175.460 175.510 0.055 0.000 1.636 137 N CA -0.585 52.522 53.050 0.095 0.000 0.788 137 N CB -0.016 38.556 38.487 0.142 0.000 2.205 137 N HN -0.214 nan 8.380 nan 0.000 0.600 138 N N -0.575 118.141 118.700 0.028 0.000 2.416 138 N HA 0.264 5.004 4.740 0.000 0.000 0.215 138 N C -0.170 175.273 175.510 -0.111 0.000 1.208 138 N CA 0.492 53.522 53.050 -0.033 0.000 0.834 138 N CB -0.301 38.168 38.487 -0.030 0.000 1.072 138 N HN 0.594 nan 8.380 nan 0.000 0.472 139 A N -1.401 121.344 122.820 -0.125 0.000 1.998 139 A HA 0.199 4.519 4.320 0.000 0.000 0.180 139 A C -0.572 176.699 177.584 -0.522 0.000 1.858 139 A CA -0.368 51.434 52.037 -0.392 0.000 1.403 139 A CB -0.053 18.721 19.000 -0.377 0.000 1.550 139 A HN 0.214 nan 8.150 nan 0.000 0.385 140 W N 1.336 122.641 121.300 0.009 0.000 2.475 140 W HA 0.688 5.348 4.660 0.000 0.000 0.317 140 W C -0.374 176.087 176.519 -0.095 0.000 1.046 140 W CA -0.216 57.119 57.345 -0.017 0.000 1.215 140 W CB 1.931 31.499 29.460 0.180 0.000 1.335 140 W HN 0.127 nan 8.180 nan 0.000 0.471 141 S N 2.734 118.369 115.700 -0.108 0.000 2.536 141 S HA 0.742 5.212 4.470 0.000 0.000 0.287 141 S C -1.395 172.958 174.600 -0.412 0.000 1.101 141 S CA -0.816 57.334 58.200 -0.084 0.000 0.950 141 S CB 1.396 64.576 63.200 -0.034 0.000 1.056 141 S HN 0.206 nan 8.310 nan 0.000 0.481 142 F N 0.449 120.499 119.950 0.168 0.000 2.565 142 F HA 0.802 5.329 4.527 0.000 0.000 0.313 142 F C 0.615 176.520 175.800 0.176 0.000 1.091 142 F CA -0.549 57.557 58.000 0.176 0.000 0.915 142 F CB 2.353 41.452 39.000 0.166 0.000 1.208 142 F HN 0.810 nan 8.300 nan 0.000 0.453 143 G N 1.382 110.360 108.800 0.297 0.000 2.619 143 G HA2 0.736 4.696 3.960 0.000 0.000 0.296 143 G HA3 0.736 4.696 3.960 0.000 0.000 0.296 143 G C -2.525 172.511 174.900 0.226 0.000 1.334 143 G CA -0.905 44.332 45.100 0.227 0.000 0.934 143 G HN 0.681 nan 8.290 nan 0.000 0.476 144 L N 0.481 121.825 121.223 0.202 0.000 2.526 144 L HA 0.879 5.220 4.340 0.000 0.000 0.263 144 L C -0.204 176.793 176.870 0.211 0.000 0.943 144 L CA -0.186 54.791 54.840 0.229 0.000 0.859 144 L CB 1.847 44.042 42.059 0.227 0.000 1.313 144 L HN 1.081 nan 8.230 nan 0.000 0.406 145 G N 2.470 111.411 108.800 0.235 0.000 2.642 145 G HA2 0.649 4.610 3.960 0.000 0.000 0.293 145 G HA3 0.649 4.610 3.960 0.000 0.000 0.293 145 G C -2.172 172.923 174.900 0.327 0.000 1.341 145 G CA -0.587 44.655 45.100 0.236 0.000 0.916 145 G HN 0.565 nan 8.290 nan 0.000 0.474 146 F N 1.011 121.053 119.950 0.153 0.000 2.522 146 F HA 0.677 5.204 4.527 0.000 0.000 0.324 146 F C -0.884 175.003 175.800 0.145 0.000 1.077 146 F CA -1.165 56.941 58.000 0.177 0.000 0.944 146 F CB 2.382 41.483 39.000 0.168 0.000 1.175 146 F HN 0.531 nan 8.300 nan 0.000 0.468 147 N N 3.253 121.675 118.700 -0.462 0.000 2.542 147 N HA 0.547 5.287 4.740 0.000 0.000 0.288 147 N C -1.766 173.498 175.510 -0.411 0.000 1.115 147 N CA -0.753 52.138 53.050 -0.265 0.000 0.924 147 N CB 1.447 39.844 38.487 -0.151 0.000 1.526 147 N HN 0.675 nan 8.380 nan 0.000 0.515 148 A N 1.560 124.249 122.820 -0.218 0.000 2.289 148 A HA 0.617 4.937 4.320 0.000 0.000 0.298 148 A C -0.382 177.194 177.584 -0.013 0.000 1.208 148 A CA -0.630 51.218 52.037 -0.316 0.000 0.845 148 A CB 0.465 19.297 19.000 -0.280 0.000 1.125 148 A HN 0.533 nan 8.150 nan 0.000 0.517 149 V N 3.831 123.684 119.914 -0.103 0.000 2.370 149 V HA 0.176 4.296 4.120 0.000 0.000 0.279 149 V C -0.496 175.555 176.094 -0.072 0.000 1.029 149 V CA -0.371 61.900 62.300 -0.048 0.000 0.870 149 V CB 0.693 32.457 31.823 -0.098 0.000 0.984 149 V HN 0.776 nan 8.190 nan 0.000 0.451 150 Y N 4.158 124.202 120.300 -0.428 0.000 2.308 150 Y HA 0.648 5.198 4.550 0.000 0.000 0.329 150 Y C 0.238 175.923 175.900 -0.358 0.000 1.111 150 Y CA -1.017 56.616 58.100 -0.779 0.000 1.179 150 Y CB 1.374 39.179 38.460 -1.091 0.000 1.201 150 Y HN 0.670 nan 8.280 nan 0.000 0.483 151 A N 7.229 129.601 122.820 -0.748 0.000 2.375 151 A HA 0.589 4.910 4.320 0.000 0.000 0.291 151 A C -1.047 176.332 177.584 -0.342 0.000 1.160 151 A CA -0.977 50.861 52.037 -0.332 0.000 0.747 151 A CB 0.649 19.659 19.000 0.016 0.000 1.170 151 A HN 0.691 nan 8.150 nan 0.000 0.458 152 R N 1.705 122.002 120.500 -0.339 0.000 2.198 152 R HA 0.631 4.971 4.340 0.000 0.000 0.339 152 R C -0.244 175.910 176.300 -0.243 0.000 1.020 152 R CA 0.066 55.992 56.100 -0.289 0.000 0.864 152 R CB 1.409 31.594 30.300 -0.192 0.000 1.105 152 R HN 0.796 nan 8.270 nan 0.000 0.463 153 A N 2.834 125.418 122.820 -0.394 0.000 2.423 153 A HA 0.747 5.067 4.320 0.000 0.000 0.304 153 A C -0.765 176.585 177.584 -0.389 0.000 1.104 153 A CA -0.704 51.064 52.037 -0.448 0.000 0.757 153 A CB 2.024 20.554 19.000 -0.783 0.000 1.313 153 A HN 0.584 nan 8.150 nan 0.000 0.423 154 K N 1.247 121.468 120.400 -0.297 0.000 2.570 154 K HA 0.604 4.924 4.320 0.000 0.000 0.256 154 K C -2.317 174.155 176.600 -0.214 0.000 0.939 154 K CA -0.383 55.756 56.287 -0.248 0.000 0.833 154 K CB 1.338 33.754 32.500 -0.140 0.000 1.318 154 K HN 0.669 nan 8.250 nan 0.000 0.433 155 I N 2.902 123.308 120.570 -0.273 0.000 2.569 155 I HA 0.351 4.521 4.170 0.000 0.000 0.290 155 I C -1.122 174.840 176.117 -0.258 0.000 1.088 155 I CA -0.620 60.533 61.300 -0.246 0.000 1.047 155 I CB 2.441 40.244 38.000 -0.328 0.000 1.237 155 I HN 0.656 nan 8.210 nan 0.000 0.421 156 E N 5.542 125.648 120.200 -0.157 0.000 2.343 156 E HA 0.579 4.929 4.350 0.000 0.000 0.278 156 E C -1.356 175.105 176.600 -0.232 0.000 0.910 156 E CA -1.032 55.241 56.400 -0.211 0.000 0.757 156 E CB 2.842 32.481 29.700 -0.102 0.000 1.218 156 E HN 0.313 nan 8.360 nan 0.000 0.435 157 R N 1.756 121.999 120.500 -0.429 0.000 2.771 157 R HA 0.592 4.932 4.340 0.000 0.000 0.274 157 R C -1.151 174.817 176.300 -0.552 0.000 0.987 157 R CA -0.650 55.309 56.100 -0.235 0.000 0.908 157 R CB 1.117 31.427 30.300 0.018 0.000 1.213 157 R HN 0.390 nan 8.270 nan 0.000 0.468 158 F N -0.586 119.401 119.950 0.062 0.000 2.835 158 F HA 0.692 5.219 4.527 0.000 0.000 0.373 158 F C 0.265 176.098 175.800 0.055 0.000 1.209 158 F CA -1.113 56.916 58.000 0.049 0.000 1.082 158 F CB 0.899 39.926 39.000 0.046 0.000 1.472 158 F HN 0.514 nan 8.300 nan 0.000 0.519 159 A N 0.329 123.316 122.820 0.278 0.000 2.786 159 A HA 0.586 4.906 4.320 0.000 0.000 0.346 159 A C 0.631 178.308 177.584 0.156 0.000 1.265 159 A CA -0.018 52.123 52.037 0.174 0.000 0.858 159 A CB -0.693 18.380 19.000 0.122 0.000 1.118 159 A HN 0.850 nan 8.150 nan 0.000 0.482 160 G N 1.561 110.448 108.800 0.144 0.000 2.645 160 G HA2 -0.124 3.837 3.960 0.000 0.000 0.179 160 G HA3 -0.124 3.837 3.960 0.000 0.000 0.179 160 G C 0.745 175.687 174.900 0.071 0.000 1.515 160 G CA 1.301 46.443 45.100 0.069 0.000 0.852 160 G HN 0.714 nan 8.290 nan 0.000 0.481 161 D N -0.521 119.930 120.400 0.086 0.000 2.349 161 D HA 0.104 4.744 4.640 0.000 0.000 0.214 161 D C 2.044 178.388 176.300 0.073 0.000 1.063 161 D CA -0.365 53.677 54.000 0.070 0.000 0.847 161 D CB 0.052 40.886 40.800 0.055 0.000 0.933 161 D HN 0.148 nan 8.370 nan 0.000 0.513 162 L N 1.374 122.666 121.223 0.115 0.000 2.034 162 L HA -0.171 4.169 4.340 0.000 0.000 0.217 162 L C 2.166 179.070 176.870 0.057 0.000 1.077 162 L CA 2.492 57.382 54.840 0.083 0.000 0.769 162 L CB -1.300 40.836 42.059 0.128 0.000 0.890 162 L HN 0.352 nan 8.230 nan 0.000 0.435 163 G N -0.497 108.349 108.800 0.078 0.000 2.459 163 G HA2 -0.291 3.669 3.960 0.000 0.000 0.217 163 G HA3 -0.291 3.669 3.960 0.000 0.000 0.217 163 G C 1.233 176.160 174.900 0.044 0.000 1.183 163 G CA 0.704 45.850 45.100 0.078 0.000 0.776 163 G HN 0.635 nan 8.290 nan 0.000 0.552 164 Q N 0.234 120.053 119.800 0.032 0.000 2.436 164 Q HA 0.160 4.501 4.340 0.000 0.000 0.209 164 Q C 2.422 178.418 176.000 -0.007 0.000 0.965 164 Q CA 0.339 56.150 55.803 0.013 0.000 0.910 164 Q CB -0.329 28.416 28.738 0.011 0.000 0.980 164 Q HN 0.498 nan 8.270 nan 0.000 0.491 165 L N 0.179 121.393 121.223 -0.014 0.000 2.049 165 L HA -0.096 4.244 4.340 0.000 0.000 0.203 165 L C 2.323 179.168 176.870 -0.042 0.000 1.074 165 L CA 0.543 55.355 54.840 -0.047 0.000 0.749 165 L CB -0.160 41.846 42.059 -0.089 0.000 0.907 165 L HN -0.005 nan 8.230 nan 0.000 0.439 166 V N 0.150 120.050 119.914 -0.024 0.000 2.392 166 V HA -0.315 3.805 4.120 0.000 0.000 0.249 166 V C 2.705 178.783 176.094 -0.027 0.000 1.059 166 V CA 1.704 63.991 62.300 -0.021 0.000 1.051 166 V CB -0.957 30.868 31.823 0.004 0.000 0.658 166 V HN 0.516 nan 8.190 nan 0.000 0.455 167 A N 0.431 123.240 122.820 -0.018 0.000 1.978 167 A HA -0.106 4.214 4.320 0.000 0.000 0.220 167 A C 2.252 179.818 177.584 -0.030 0.000 1.170 167 A CA 1.905 53.928 52.037 -0.024 0.000 0.636 167 A CB -0.839 18.153 19.000 -0.012 0.000 0.810 167 A HN 0.576 nan 8.150 nan 0.000 0.448 168 G N -2.173 106.608 108.800 -0.031 0.000 3.042 168 G HA2 0.150 4.110 3.960 0.000 0.000 0.212 168 G HA3 0.150 4.110 3.960 0.000 0.000 0.212 168 G C 1.312 176.189 174.900 -0.039 0.000 1.166 168 G CA 0.652 45.731 45.100 -0.034 0.000 0.767 168 G HN 0.475 nan 8.290 nan 0.000 0.546 169 Q N -0.235 119.540 119.800 -0.041 0.000 2.398 169 Q HA 0.296 4.636 4.340 0.000 0.000 0.204 169 Q C 2.152 178.128 176.000 -0.041 0.000 0.932 169 Q CA 0.492 56.269 55.803 -0.043 0.000 0.916 169 Q CB -0.002 28.709 28.738 -0.045 0.000 1.024 169 Q HN 0.565 nan 8.270 nan 0.000 0.504 170 I N -1.264 119.281 120.570 -0.043 0.000 2.731 170 I HA -0.093 4.077 4.170 0.000 0.000 0.260 170 I C 1.682 177.775 176.117 -0.040 0.000 1.138 170 I CA 0.303 61.575 61.300 -0.046 0.000 1.461 170 I CB -0.044 37.922 38.000 -0.056 0.000 1.128 170 I HN 0.207 nan 8.210 nan 0.000 0.438 171 M N 0.298 119.876 119.600 -0.036 0.000 2.081 171 M HA -0.182 4.299 4.480 0.000 0.000 0.261 171 M C 2.355 178.638 176.300 -0.028 0.000 1.075 171 M CA 1.678 56.959 55.300 -0.031 0.000 1.133 171 M CB -1.218 31.365 32.600 -0.028 0.000 1.330 171 M HN 0.264 nan 8.290 nan 0.000 0.414 172 Q N -0.131 119.652 119.800 -0.029 0.000 2.248 172 Q HA -0.102 4.239 4.340 0.000 0.000 0.208 172 Q C 0.214 176.198 176.000 -0.026 0.000 0.984 172 Q CA 0.815 56.602 55.803 -0.027 0.000 0.875 172 Q CB 0.092 28.812 28.738 -0.029 0.000 0.910 172 Q HN 0.225 nan 8.270 nan 0.000 0.433 173 S N 0.855 116.538 115.700 -0.029 0.000 2.448 173 S HA 0.150 4.620 4.470 0.000 0.000 0.279 173 S C -1.885 172.699 174.600 -0.027 0.000 1.195 173 S CA -1.543 56.641 58.200 -0.028 0.000 1.051 173 S CB 1.045 64.226 63.200 -0.031 0.000 0.948 173 S HN 0.149 nan 8.310 nan 0.000 0.493 174 P HA -0.331 nan 4.420 nan 0.000 0.235 174 P C 1.029 178.315 177.300 -0.024 0.000 1.143 174 P CA 2.149 65.236 63.100 -0.022 0.000 0.925 174 P CB 0.030 31.718 31.700 -0.020 0.000 0.765 175 A N -1.173 121.630 122.820 -0.028 0.000 2.234 175 A HA -0.055 4.265 4.320 0.000 0.000 0.216 175 A C 2.343 179.908 177.584 -0.033 0.000 1.167 175 A CA 1.674 53.691 52.037 -0.032 0.000 0.698 175 A CB -1.603 17.374 19.000 -0.040 0.000 0.779 175 A HN 0.341 nan 8.150 nan 0.000 0.475 176 G N -0.080 108.702 108.800 -0.030 0.000 2.501 176 G HA2 -0.131 3.829 3.960 0.000 0.000 0.220 176 G HA3 -0.131 3.829 3.960 0.000 0.000 0.220 176 G C 1.079 175.964 174.900 -0.025 0.000 1.114 176 G CA 0.936 46.019 45.100 -0.029 0.000 0.757 176 G HN 0.855 nan 8.290 nan 0.000 0.559 177 Q N 0.332 120.118 119.800 -0.023 0.000 2.182 177 Q HA 0.285 4.625 4.340 0.000 0.000 0.305 177 Q C -0.148 175.839 176.000 -0.021 0.000 0.880 177 Q CA -0.401 55.389 55.803 -0.020 0.000 1.131 177 Q CB 0.146 28.874 28.738 -0.017 0.000 1.237 177 Q HN 0.233 nan 8.270 nan 0.000 0.447 178 T N -3.115 111.424 114.554 -0.025 0.000 2.952 178 T HA 0.229 4.580 4.350 0.000 0.000 0.286 178 T C 1.012 175.696 174.700 -0.027 0.000 1.024 178 T CA -0.746 61.339 62.100 -0.026 0.000 1.029 178 T CB 1.685 70.535 68.868 -0.030 0.000 1.094 178 T HN 0.137 nan 8.240 nan 0.000 0.515 179 Q N 0.319 120.104 119.800 -0.025 0.000 2.224 179 Q HA -0.149 4.191 4.340 0.000 0.000 0.203 179 Q C 1.950 177.931 176.000 -0.031 0.000 0.970 179 Q CA 1.393 57.182 55.803 -0.024 0.000 0.865 179 Q CB -0.209 28.517 28.738 -0.019 0.000 0.922 179 Q HN 0.934 nan 8.270 nan 0.000 0.445 180 Q N 0.269 120.046 119.800 -0.039 0.000 2.324 180 Q HA 0.029 4.369 4.340 0.000 0.000 0.207 180 Q C 2.003 177.965 176.000 -0.064 0.000 0.928 180 Q CA 0.834 56.605 55.803 -0.054 0.000 0.890 180 Q CB -0.063 28.637 28.738 -0.062 0.000 1.001 180 Q HN 0.307 nan 8.270 nan 0.000 0.517 181 G N 1.125 109.891 108.800 -0.057 0.000 2.459 181 G HA2 -0.325 3.636 3.960 0.000 0.000 0.217 181 G HA3 -0.325 3.636 3.960 0.000 0.000 0.217 181 G C 1.257 176.126 174.900 -0.051 0.000 1.183 181 G CA 1.034 46.099 45.100 -0.058 0.000 0.776 181 G HN 0.453 nan 8.290 nan 0.000 0.552 182 Q N 0.288 120.064 119.800 -0.040 0.000 2.181 182 Q HA 0.025 4.365 4.340 0.000 0.000 0.205 182 Q C 2.827 178.807 176.000 -0.034 0.000 0.980 182 Q CA 1.301 57.085 55.803 -0.032 0.000 0.862 182 Q CB -0.231 28.492 28.738 -0.025 0.000 0.905 182 Q HN 0.512 nan 8.270 nan 0.000 0.429 183 A N 0.508 123.304 122.820 -0.041 0.000 1.861 183 A HA -0.016 4.304 4.320 0.000 0.000 0.212 183 A C 1.527 179.075 177.584 -0.058 0.000 1.199 183 A CA 0.449 52.461 52.037 -0.042 0.000 0.613 183 A CB -0.196 18.780 19.000 -0.040 0.000 0.846 183 A HN 0.240 nan 8.150 nan 0.000 0.446 184 L N 0.012 121.184 121.223 -0.084 0.000 2.855 184 L HA 0.177 4.517 4.340 0.000 0.000 0.257 184 L C 1.577 178.387 176.870 -0.099 0.000 1.206 184 L CA 0.950 55.717 54.840 -0.122 0.000 1.042 184 L CB -0.547 41.408 42.059 -0.173 0.000 1.321 184 L HN 0.462 nan 8.230 nan 0.000 0.417 185 A N -1.765 121.017 122.820 -0.063 0.000 1.917 185 A HA 0.404 4.724 4.320 0.000 0.000 0.200 185 A C 2.222 179.793 177.584 -0.023 0.000 1.671 185 A CA 0.514 52.525 52.037 -0.043 0.000 1.034 185 A CB -0.463 18.515 19.000 -0.038 0.000 1.057 185 A HN 0.238 nan 8.150 nan 0.000 0.507 186 A N 0.583 123.390 122.820 -0.021 0.000 1.948 186 A HA -0.157 4.163 4.320 0.000 0.000 0.220 186 A C 2.361 179.948 177.584 0.005 0.000 1.177 186 A CA 2.938 54.970 52.037 -0.008 0.000 0.636 186 A CB -1.237 17.757 19.000 -0.009 0.000 0.815 186 A HN 0.855 nan 8.150 nan 0.000 0.449 187 T N -3.124 111.429 114.554 -0.001 0.000 2.937 187 T HA 0.291 4.641 4.350 0.000 0.000 0.260 187 T C 1.911 176.643 174.700 0.054 0.000 1.051 187 T CA 1.157 63.272 62.100 0.026 0.000 1.141 187 T CB -0.486 68.387 68.868 0.008 0.000 0.879 187 T HN 0.573 nan 8.240 nan 0.000 0.459 188 A N 1.640 124.474 122.820 0.023 0.000 2.172 188 A HA 0.023 4.343 4.320 0.000 0.000 0.216 188 A C 2.246 179.863 177.584 0.055 0.000 1.154 188 A CA 1.186 53.255 52.037 0.052 0.000 0.701 188 A CB -0.765 18.238 19.000 0.004 0.000 0.789 188 A HN 0.608 nan 8.150 nan 0.000 0.465 189 N N -0.582 118.139 118.700 0.036 0.000 2.282 189 N HA -0.002 4.738 4.740 0.000 0.000 0.185 189 N C 1.528 177.061 175.510 0.038 0.000 1.099 189 N CA 0.834 53.902 53.050 0.030 0.000 0.878 189 N CB 0.151 38.646 38.487 0.013 0.000 0.993 189 N HN 0.363 nan 8.380 nan 0.000 0.481 190 G N 0.427 109.257 108.800 0.050 0.000 2.683 190 G HA2 0.131 4.091 3.960 0.000 0.000 0.213 190 G HA3 0.131 4.091 3.960 0.000 0.000 0.213 190 G C 0.742 175.680 174.900 0.064 0.000 1.142 190 G CA -0.207 44.924 45.100 0.051 0.000 0.793 190 G HN 0.203 nan 8.290 nan 0.000 0.534 191 I N 3.400 124.021 120.570 0.084 0.000 2.471 191 I HA 0.041 4.211 4.170 0.000 0.000 0.294 191 I C 0.009 176.168 176.117 0.069 0.000 1.123 191 I CA -0.621 60.732 61.300 0.088 0.000 1.336 191 I CB 0.207 38.280 38.000 0.120 0.000 1.430 191 I HN 0.216 nan 8.210 nan 0.000 0.533 192 D N 4.329 124.764 120.400 0.059 0.000 2.357 192 D HA 0.014 4.654 4.640 0.000 0.000 0.242 192 D C 0.968 177.305 176.300 0.062 0.000 1.153 192 D CA -0.367 53.663 54.000 0.050 0.000 0.918 192 D CB 1.063 41.886 40.800 0.038 0.000 1.181 192 D HN 0.291 nan 8.370 nan 0.000 0.435 193 S N 0.348 116.077 115.700 0.048 0.000 2.378 193 S HA -0.232 4.239 4.470 0.000 0.000 0.229 193 S C 1.233 175.875 174.600 0.071 0.000 1.052 193 S CA 1.554 59.785 58.200 0.051 0.000 1.084 193 S CB -0.605 62.603 63.200 0.014 0.000 0.950 193 S HN 0.767 nan 8.310 nan 0.000 0.440 194 N N 1.109 119.825 118.700 0.026 0.000 2.623 194 N HA 0.012 4.752 4.740 0.000 0.000 0.263 194 N C -0.957 174.698 175.510 0.241 0.000 1.218 194 N CA 0.119 53.180 53.050 0.018 0.000 0.949 194 N CB -0.029 38.377 38.487 -0.135 0.000 1.270 194 N HN 0.100 nan 8.380 nan 0.000 0.507 195 T N 1.006 115.711 114.554 0.251 0.000 2.743 195 T HA 0.097 4.447 4.350 0.000 0.000 0.293 195 T C 0.269 175.086 174.700 0.195 0.000 0.945 195 T CA -0.419 61.784 62.100 0.171 0.000 1.030 195 T CB 1.562 70.473 68.868 0.073 0.000 0.912 195 T HN 0.142 nan 8.240 nan 0.000 0.483 196 K N 3.823 124.271 120.400 0.080 0.000 2.382 196 K HA 0.109 4.429 4.320 0.000 0.000 0.286 196 K C 1.531 178.008 176.600 -0.204 0.000 1.062 196 K CA -0.141 56.020 56.287 -0.210 0.000 1.000 196 K CB 0.129 32.489 32.500 -0.235 0.000 0.954 196 K HN 0.664 nan 8.250 nan 0.000 0.470 197 I N 0.733 121.172 120.570 -0.220 0.000 2.716 197 I HA 0.137 4.308 4.170 0.000 0.000 0.259 197 I C 0.450 176.504 176.117 -0.105 0.000 1.172 197 I CA 0.199 61.428 61.300 -0.119 0.000 1.478 197 I CB 0.363 38.347 38.000 -0.027 0.000 1.104 197 I HN 0.305 nan 8.210 nan 0.000 0.439 198 A N 0.243 122.950 122.820 -0.189 0.000 2.520 198 A HA 0.702 5.022 4.320 0.000 0.000 0.298 198 A C -1.673 175.739 177.584 -0.285 0.000 1.051 198 A CA -0.362 51.572 52.037 -0.171 0.000 0.690 198 A CB 0.848 19.892 19.000 0.074 0.000 1.281 198 A HN 0.494 nan 8.150 nan 0.000 0.402 199 H N 0.967 119.747 119.070 -0.484 0.000 3.018 199 H HA 0.729 5.285 4.556 0.000 0.000 0.334 199 H C -1.781 173.368 175.328 -0.298 0.000 0.983 199 H CA -0.253 55.559 56.048 -0.393 0.000 1.363 199 H CB 0.830 30.381 29.762 -0.351 0.000 1.668 199 H HN 0.612 nan 8.280 nan 0.000 0.513 200 L N 4.580 125.271 121.223 -0.886 0.000 2.309 200 L HA 0.626 4.966 4.340 0.000 0.000 0.261 200 L C -0.775 175.683 176.870 -0.686 0.000 1.021 200 L CA -0.824 53.652 54.840 -0.607 0.000 0.823 200 L CB 2.101 43.936 42.059 -0.374 0.000 1.366 200 L HN 0.961 nan 8.230 nan 0.000 0.423 201 N N 0.185 118.615 118.700 -0.450 0.000 5.462 201 N HA 0.424 5.164 4.740 0.000 0.000 0.182 201 N C -1.350 173.988 175.510 -0.287 0.000 1.078 201 N CA -0.115 52.704 53.050 -0.385 0.000 0.877 201 N CB 0.909 39.225 38.487 -0.285 0.000 1.580 201 N HN 0.864 nan 8.380 nan 0.000 0.590 202 G N 0.503 109.108 108.800 -0.326 0.000 2.322 202 G HA2 0.410 4.370 3.960 0.000 0.000 0.295 202 G HA3 0.410 4.370 3.960 0.000 0.000 0.295 202 G C -2.341 172.466 174.900 -0.155 0.000 1.369 202 G CA -0.744 44.257 45.100 -0.166 0.000 0.821 202 G HN 0.699 nan 8.290 nan 0.000 0.536 203 N N 0.209 118.930 118.700 0.035 0.000 2.258 203 N HA 0.725 5.465 4.740 0.000 0.000 0.299 203 N C -0.857 174.718 175.510 0.108 0.000 1.047 203 N CA -0.474 52.570 53.050 -0.011 0.000 0.814 203 N CB 2.235 40.683 38.487 -0.066 0.000 1.413 203 N HN 0.736 nan 8.380 nan 0.000 0.478 204 Q N 0.458 120.244 119.800 -0.023 0.000 2.426 204 Q HA 0.470 4.810 4.340 0.000 0.000 0.278 204 Q C -2.051 173.846 176.000 -0.171 0.000 1.007 204 Q CA -0.534 55.237 55.803 -0.052 0.000 0.850 204 Q CB 1.352 29.959 28.738 -0.219 0.000 1.427 204 Q HN 0.543 nan 8.270 nan 0.000 0.391 205 W N 1.252 122.554 121.300 0.004 0.000 2.381 205 W HA 0.778 5.438 4.660 0.000 0.000 0.329 205 W C 0.546 176.959 176.519 -0.176 0.000 1.157 205 W CA -0.212 57.100 57.345 -0.054 0.000 1.240 205 W CB 1.997 31.448 29.460 -0.015 0.000 1.199 205 W HN 0.707 nan 8.180 nan 0.000 0.579 206 G N 1.965 110.725 108.800 -0.066 0.000 2.662 206 G HA2 0.721 4.681 3.960 0.000 0.000 0.302 206 G HA3 0.721 4.681 3.960 0.000 0.000 0.302 206 G C -1.884 172.840 174.900 -0.293 0.000 1.389 206 G CA -0.726 44.323 45.100 -0.084 0.000 0.998 206 G HN 0.313 nan 8.290 nan 0.000 0.502 207 F N 0.379 120.354 119.950 0.041 0.000 2.497 207 F HA 0.874 5.402 4.527 0.000 0.000 0.331 207 F C 0.901 176.627 175.800 -0.123 0.000 1.060 207 F CA -0.108 57.847 58.000 -0.075 0.000 0.989 207 F CB 2.737 41.790 39.000 0.089 0.000 1.245 207 F HN 0.787 nan 8.300 nan 0.000 0.486 208 G N -0.057 108.654 108.800 -0.148 0.000 2.489 208 G HA2 0.383 4.343 3.960 0.000 0.000 0.291 208 G HA3 0.383 4.343 3.960 0.000 0.000 0.291 208 G C -2.222 172.622 174.900 -0.093 0.000 1.487 208 G CA -1.040 44.033 45.100 -0.046 0.000 0.795 208 G HN 0.758 nan 8.290 nan 0.000 0.513 209 W N 0.490 121.775 121.300 -0.026 0.000 3.164 209 W HA 0.852 5.512 4.660 0.000 0.000 0.325 209 W C -0.604 175.917 176.519 0.003 0.000 1.228 209 W CA -0.447 56.934 57.345 0.061 0.000 1.024 209 W CB 1.038 30.612 29.460 0.190 0.000 1.534 209 W HN 1.072 nan 8.180 nan 0.000 0.614 210 N N 0.550 119.267 118.700 0.028 0.000 3.951 210 N HA 0.507 5.248 4.740 0.000 0.000 0.222 210 N C -1.857 173.723 175.510 0.116 0.000 1.352 210 N CA -0.293 52.587 53.050 -0.284 0.000 0.852 210 N CB 1.115 39.392 38.487 -0.350 0.000 1.444 210 N HN 1.118 nan 8.380 nan 0.000 0.473 211 A N -0.909 121.937 122.820 0.044 0.000 2.522 211 A HA 0.867 5.188 4.320 0.000 0.000 0.291 211 A C -0.966 176.676 177.584 0.097 0.000 1.039 211 A CA -0.118 52.014 52.037 0.158 0.000 0.643 211 A CB 0.935 20.137 19.000 0.337 0.000 1.310 211 A HN 1.494 nan 8.150 nan 0.000 0.436 212 G N -0.982 107.889 108.800 0.119 0.000 2.645 212 G HA2 0.671 4.631 3.960 0.000 0.000 0.292 212 G HA3 0.671 4.631 3.960 0.000 0.000 0.292 212 G C -1.650 173.314 174.900 0.107 0.000 1.415 212 G CA -0.483 44.672 45.100 0.090 0.000 0.785 212 G HN 0.906 nan 8.290 nan 0.000 0.483 213 I N -0.249 120.364 120.570 0.073 0.000 2.689 213 I HA 0.509 4.679 4.170 0.000 0.000 0.299 213 I C -1.291 174.806 176.117 -0.033 0.000 1.059 213 I CA -0.926 60.345 61.300 -0.048 0.000 1.055 213 I CB 2.430 40.474 38.000 0.074 0.000 1.243 213 I HN 0.327 nan 8.210 nan 0.000 0.425 214 L N 6.540 127.677 121.223 -0.143 0.000 2.343 214 L HA 0.455 4.795 4.340 0.000 0.000 0.278 214 L C -1.478 175.271 176.870 -0.201 0.000 0.996 214 L CA -0.338 54.442 54.840 -0.100 0.000 0.831 214 L CB 1.236 43.235 42.059 -0.101 0.000 1.232 214 L HN 0.475 nan 8.230 nan 0.000 0.413 215 Y N 4.053 124.132 120.300 -0.368 0.000 2.360 215 Y HA 0.560 5.110 4.550 0.000 0.000 0.337 215 Y C -0.580 175.091 175.900 -0.381 0.000 1.039 215 Y CA -0.357 57.299 58.100 -0.739 0.000 1.109 215 Y CB 1.392 39.322 38.460 -0.883 0.000 1.201 215 Y HN 0.618 nan 8.280 nan 0.000 0.458 216 E N 7.356 126.767 120.200 -1.314 0.000 2.145 216 E HA 0.143 4.493 4.350 0.000 0.000 0.262 216 E C 0.032 176.045 176.600 -0.977 0.000 0.883 216 E CA -0.293 55.589 56.400 -0.864 0.000 0.748 216 E CB 2.253 31.660 29.700 -0.489 0.000 1.140 216 E HN 0.885 nan 8.360 nan 0.000 0.417 217 L N 3.008 123.894 121.223 -0.561 0.000 1.938 217 L HA -0.125 4.215 4.340 0.000 0.000 0.212 217 L C 1.367 178.128 176.870 -0.182 0.000 1.085 217 L CA 1.748 56.456 54.840 -0.219 0.000 0.760 217 L CB 0.112 42.225 42.059 0.089 0.000 0.888 217 L HN 0.672 nan 8.230 nan 0.000 0.433 218 D N -1.483 118.834 120.400 -0.137 0.000 2.489 218 D HA 0.010 4.650 4.640 0.000 0.000 0.232 218 D C 0.038 176.254 176.300 -0.140 0.000 1.230 218 D CA -0.383 53.546 54.000 -0.119 0.000 1.101 218 D CB 1.203 41.954 40.800 -0.082 0.000 1.198 218 D HN -0.151 nan 8.370 nan 0.000 0.611 219 K N -0.949 119.382 120.400 -0.115 0.000 2.699 219 K HA 0.257 4.577 4.320 0.000 0.000 0.210 219 K C -0.247 176.289 176.600 -0.107 0.000 1.076 219 K CA -0.071 56.150 56.287 -0.111 0.000 1.109 219 K CB -0.489 31.953 32.500 -0.096 0.000 0.862 219 K HN 0.292 nan 8.250 nan 0.000 0.470 220 N N -0.685 117.942 118.700 -0.123 0.000 1.856 220 N HA 0.114 4.854 4.740 0.000 0.000 0.223 220 N C -1.699 173.663 175.510 -0.247 0.000 1.438 220 N CA -0.207 52.749 53.050 -0.156 0.000 0.693 220 N CB 0.552 38.954 38.487 -0.141 0.000 1.051 220 N HN 0.049 nan 8.380 nan 0.000 0.563 221 N N 0.887 119.467 118.700 -0.200 0.000 2.478 221 N HA 0.423 5.163 4.740 0.000 0.000 0.291 221 N C -1.614 173.783 175.510 -0.189 0.000 1.090 221 N CA -0.330 52.583 53.050 -0.229 0.000 0.911 221 N CB 2.070 40.494 38.487 -0.105 0.000 1.546 221 N HN 0.256 nan 8.380 nan 0.000 0.500 222 R N 0.552 120.881 120.500 -0.284 0.000 2.579 222 R HA 0.452 4.792 4.340 0.000 0.000 0.260 222 R C -1.753 174.384 176.300 -0.271 0.000 1.103 222 R CA -0.727 55.260 56.100 -0.188 0.000 0.942 222 R CB 0.751 30.965 30.300 -0.144 0.000 1.251 222 R HN 0.221 nan 8.270 nan 0.000 0.450 223 Y N 0.811 121.144 120.300 0.055 0.000 2.567 223 Y HA 0.905 5.455 4.550 0.000 0.000 0.333 223 Y C 0.329 176.273 175.900 0.074 0.000 1.106 223 Y CA -0.556 57.606 58.100 0.104 0.000 1.157 223 Y CB 2.253 40.819 38.460 0.176 0.000 1.277 223 Y HN 0.975 nan 8.280 nan 0.000 0.490 224 A N 0.887 123.852 122.820 0.242 0.000 2.583 224 A HA 0.874 5.194 4.320 0.000 0.000 0.289 224 A C -2.279 175.411 177.584 0.176 0.000 1.151 224 A CA -0.744 51.388 52.037 0.158 0.000 0.695 224 A CB 1.934 20.977 19.000 0.071 0.000 1.290 224 A HN 0.773 nan 8.150 nan 0.000 0.419 225 L N 0.242 121.555 121.223 0.150 0.000 2.493 225 L HA 0.778 5.118 4.340 0.000 0.000 0.265 225 L C -0.224 176.714 176.870 0.114 0.000 0.954 225 L CA 0.453 55.393 54.840 0.168 0.000 0.844 225 L CB 2.311 44.497 42.059 0.212 0.000 1.302 225 L HN 1.289 nan 8.230 nan 0.000 0.405 226 T N 0.868 115.472 114.554 0.083 0.000 2.831 226 T HA 0.766 5.116 4.350 0.000 0.000 0.287 226 T C -1.343 173.303 174.700 -0.090 0.000 1.070 226 T CA -0.623 61.477 62.100 -0.001 0.000 1.010 226 T CB 1.712 70.553 68.868 -0.045 0.000 1.264 226 T HN 0.721 nan 8.240 nan 0.000 0.532 227 Y N -0.477 119.614 120.300 -0.349 0.000 2.604 227 Y HA 0.655 5.205 4.550 0.000 0.000 0.331 227 Y C -1.712 173.867 175.900 -0.535 0.000 1.158 227 Y CA -1.082 56.642 58.100 -0.626 0.000 1.056 227 Y CB 1.742 39.691 38.460 -0.850 0.000 1.330 227 Y HN 0.972 nan 8.280 nan 0.000 0.457 228 R N 2.843 122.262 120.500 -1.802 0.000 2.508 228 R HA 0.487 4.827 4.340 0.000 0.000 0.283 228 R C -1.120 174.311 176.300 -1.449 0.000 1.120 228 R CA -0.839 54.496 56.100 -1.274 0.000 0.958 228 R CB 1.960 31.856 30.300 -0.674 0.000 1.215 228 R HN 0.777 nan 8.270 nan 0.000 0.427 229 S N 1.484 116.460 115.700 -1.206 0.000 2.585 229 S HA 0.090 4.561 4.470 0.000 0.000 0.273 229 S C 0.408 174.787 174.600 -0.370 0.000 1.339 229 S CA -0.783 57.007 58.200 -0.684 0.000 1.028 229 S CB 0.755 63.525 63.200 -0.718 0.000 0.906 229 S HN 0.557 nan 8.310 nan 0.000 0.528 230 E N 0.653 120.755 120.200 -0.164 0.000 2.451 230 E HA 0.358 4.708 4.350 0.000 0.000 0.256 230 E C -0.884 175.666 176.600 -0.084 0.000 1.294 230 E CA -0.875 55.452 56.400 -0.121 0.000 1.005 230 E CB 0.173 29.850 29.700 -0.039 0.000 0.990 230 E HN 0.397 nan 8.360 nan 0.000 0.505 231 V N 1.204 121.071 119.914 -0.079 0.000 2.568 231 V HA 0.157 4.278 4.120 0.000 0.000 0.276 231 V C -0.463 175.609 176.094 -0.036 0.000 1.002 231 V CA -0.864 61.408 62.300 -0.047 0.000 0.879 231 V CB 1.035 32.811 31.823 -0.078 0.000 1.040 231 V HN 0.524 nan 8.190 nan 0.000 0.457 232 K N 4.209 124.614 120.400 0.008 0.000 2.295 232 K HA 0.604 4.924 4.320 0.000 0.000 0.270 232 K C -0.684 175.891 176.600 -0.042 0.000 1.011 232 K CA -0.048 56.240 56.287 0.001 0.000 0.953 232 K CB 1.214 33.738 32.500 0.039 0.000 0.956 232 K HN 0.523 nan 8.250 nan 0.000 0.477 233 I N 2.370 122.875 120.570 -0.108 0.000 2.478 233 I HA 0.105 4.275 4.170 0.000 0.000 0.287 233 I C -1.012 174.937 176.117 -0.280 0.000 1.042 233 I CA -0.774 60.357 61.300 -0.283 0.000 1.067 233 I CB 1.931 39.621 38.000 -0.517 0.000 1.233 233 I HN 0.454 nan 8.210 nan 0.000 0.431 234 D N 6.920 127.195 120.400 -0.208 0.000 2.499 234 D HA 0.314 4.954 4.640 0.000 0.000 0.225 234 D C -0.321 175.945 176.300 -0.057 0.000 1.124 234 D CA 0.008 53.975 54.000 -0.056 0.000 0.938 234 D CB 0.268 41.101 40.800 0.055 0.000 1.014 234 D HN 0.132 nan 8.370 nan 0.000 0.517 235 F N 1.587 121.572 119.950 0.058 0.000 2.518 235 F HA 0.135 4.662 4.527 0.000 0.000 0.359 235 F C 1.311 177.101 175.800 -0.017 0.000 1.118 235 F CA -0.148 57.855 58.000 0.004 0.000 1.287 235 F CB 0.807 39.783 39.000 -0.039 0.000 1.132 235 F HN -0.101 nan 8.300 nan 0.000 0.587 236 K N 2.582 123.067 120.400 0.142 0.000 2.646 236 K HA 0.544 4.864 4.320 0.000 0.000 0.210 236 K C -0.801 175.738 176.600 -0.102 0.000 1.020 236 K CA -0.290 55.915 56.287 -0.136 0.000 1.040 236 K CB 0.906 33.391 32.500 -0.024 0.000 1.253 236 K HN 0.656 nan 8.250 nan 0.000 0.532 237 G N 1.495 110.204 108.800 -0.152 0.000 3.105 237 G HA2 0.366 4.326 3.960 0.000 0.000 0.277 237 G HA3 0.366 4.326 3.960 0.000 0.000 0.277 237 G C -1.105 173.736 174.900 -0.098 0.000 1.375 237 G CA -1.021 44.016 45.100 -0.106 0.000 0.962 237 G HN 0.486 nan 8.290 nan 0.000 0.541 238 N N -0.401 118.267 118.700 -0.054 0.000 2.525 238 N HA 0.304 5.044 4.740 0.000 0.000 0.271 238 N C -1.555 173.977 175.510 0.035 0.000 1.194 238 N CA 0.219 53.276 53.050 0.013 0.000 0.964 238 N CB 1.829 40.350 38.487 0.058 0.000 1.126 238 N HN 0.495 nan 8.380 nan 0.000 0.452 239 Y N 0.137 120.421 120.300 -0.028 0.000 2.433 239 Y HA 0.391 4.941 4.550 0.000 0.000 0.337 239 Y C -0.700 175.228 175.900 0.048 0.000 1.026 239 Y CA -0.599 57.484 58.100 -0.027 0.000 1.037 239 Y CB 1.296 39.735 38.460 -0.034 0.000 1.245 239 Y HN 0.666 nan 8.280 nan 0.000 0.443 240 S N 3.354 118.669 115.700 -0.641 0.000 2.671 240 S HA 0.830 5.300 4.470 0.000 0.000 0.277 240 S C -1.412 172.845 174.600 -0.572 0.000 1.165 240 S CA -0.357 57.590 58.200 -0.421 0.000 0.822 240 S CB 1.610 64.712 63.200 -0.164 0.000 1.150 240 S HN 1.131 nan 8.310 nan 0.000 0.479 241 S N 0.215 115.739 115.700 -0.293 0.000 2.652 241 S HA 0.332 4.802 4.470 0.000 0.000 0.273 241 S C -0.544 173.969 174.600 -0.146 0.000 1.172 241 S CA -0.546 57.520 58.200 -0.223 0.000 1.009 241 S CB 1.184 64.294 63.200 -0.151 0.000 1.094 241 S HN 0.644 nan 8.310 nan 0.000 0.471 242 D N 2.887 123.201 120.400 -0.143 0.000 2.265 242 D HA 0.009 4.649 4.640 0.000 0.000 0.208 242 D C 0.839 177.064 176.300 -0.124 0.000 0.977 242 D CA 0.899 54.836 54.000 -0.106 0.000 0.871 242 D CB -0.023 40.731 40.800 -0.076 0.000 0.925 242 D HN 0.563 nan 8.370 nan 0.000 0.485 243 L N 1.111 122.212 121.223 -0.202 0.000 2.461 243 L HA 0.022 4.362 4.340 0.000 0.000 0.272 243 L C 1.078 177.824 176.870 -0.207 0.000 1.197 243 L CA -0.379 54.241 54.840 -0.366 0.000 0.836 243 L CB 0.278 41.949 42.059 -0.647 0.000 1.105 243 L HN -0.084 nan 8.230 nan 0.000 0.477 244 N N 1.478 120.104 118.700 -0.123 0.000 2.371 244 N HA 0.027 4.767 4.740 0.000 0.000 0.243 244 N C 0.403 176.001 175.510 0.146 0.000 1.287 244 N CA 0.064 53.164 53.050 0.083 0.000 0.911 244 N CB 0.624 39.242 38.487 0.219 0.000 1.142 244 N HN 0.364 nan 8.380 nan 0.000 0.451 245 R N 1.197 121.774 120.500 0.128 0.000 2.535 245 R HA 0.120 4.461 4.340 0.000 0.000 0.233 245 R C 0.486 176.870 176.300 0.140 0.000 1.202 245 R CA 0.175 56.345 56.100 0.117 0.000 1.205 245 R CB -0.133 30.213 30.300 0.077 0.000 1.153 245 R HN 0.428 nan 8.270 nan 0.000 0.512 246 A N -0.460 122.510 122.820 0.250 0.000 2.192 246 A HA 0.135 4.455 4.320 0.000 0.000 0.208 246 A C 1.166 178.892 177.584 0.237 0.000 1.220 246 A CA -0.200 51.956 52.037 0.198 0.000 0.900 246 A CB 0.112 19.235 19.000 0.206 0.000 0.937 246 A HN 0.188 nan 8.150 nan 0.000 0.487 247 F N 1.437 121.461 119.950 0.123 0.000 2.365 247 F HA -0.070 4.458 4.527 0.000 0.000 0.300 247 F C 1.705 177.564 175.800 0.099 0.000 1.090 247 F CA 1.330 59.441 58.000 0.185 0.000 1.408 247 F CB -0.711 38.370 39.000 0.134 0.000 1.060 247 F HN 0.302 nan 8.300 nan 0.000 0.534 248 N N -0.189 118.633 118.700 0.202 0.000 2.515 248 N HA -0.092 4.648 4.740 0.000 0.000 0.185 248 N C 0.834 176.300 175.510 -0.072 0.000 1.109 248 N CA 0.222 53.318 53.050 0.076 0.000 0.903 248 N CB -0.158 38.371 38.487 0.069 0.000 0.969 248 N HN 0.159 nan 8.380 nan 0.000 0.450 249 N N -0.142 118.387 118.700 -0.285 0.000 2.322 249 N HA 0.017 4.757 4.740 0.000 0.000 0.194 249 N C -0.345 174.668 175.510 -0.829 0.000 1.126 249 N CA 0.517 53.221 53.050 -0.576 0.000 0.845 249 N CB 0.314 38.368 38.487 -0.722 0.000 0.976 249 N HN 0.461 nan 8.380 nan 0.000 0.475 250 Y N -1.504 118.801 120.300 0.008 0.000 2.675 250 Y HA 0.335 4.885 4.550 0.000 0.000 0.248 250 Y C 1.395 177.299 175.900 0.007 0.000 1.161 250 Y CA -0.546 57.550 58.100 -0.007 0.000 1.203 250 Y CB 0.359 38.798 38.460 -0.035 0.000 1.262 250 Y HN -0.047 nan 8.280 nan 0.000 0.544 251 G N 1.728 110.566 108.800 0.063 0.000 2.249 251 G HA2 -0.289 3.671 3.960 0.000 0.000 0.273 251 G HA3 -0.289 3.671 3.960 0.000 0.000 0.273 251 G C 0.025 174.972 174.900 0.077 0.000 1.036 251 G CA 0.162 45.295 45.100 0.055 0.000 0.824 251 G HN 0.323 nan 8.290 nan 0.000 0.504 252 L N -0.492 120.805 121.223 0.122 0.000 2.452 252 L HA 0.297 4.637 4.340 0.000 0.000 0.267 252 L C -0.949 175.971 176.870 0.083 0.000 1.188 252 L CA -1.711 53.197 54.840 0.114 0.000 0.821 252 L CB -0.495 41.666 42.059 0.169 0.000 1.102 252 L HN -0.055 nan 8.230 nan 0.000 0.470 253 P HA -0.190 nan 4.420 nan 0.000 0.268 253 P C 0.826 178.121 177.300 -0.007 0.000 1.140 253 P CA 0.172 63.278 63.100 0.010 0.000 0.751 253 P CB 0.244 31.951 31.700 0.012 0.000 0.740 254 I N 2.870 123.398 120.570 -0.070 0.000 2.354 254 I HA -0.202 3.969 4.170 0.000 0.000 0.258 254 I C -1.239 174.843 176.117 -0.057 0.000 1.111 254 I CA 1.135 62.370 61.300 -0.109 0.000 1.390 254 I CB -2.806 35.051 38.000 -0.238 0.000 1.072 254 I HN 0.315 nan 8.210 nan 0.000 0.441 255 P HA 0.018 nan 4.420 nan 0.000 0.257 255 P C -0.270 177.145 177.300 0.190 0.000 1.359 255 P CA 0.583 63.784 63.100 0.168 0.000 1.239 255 P CB -0.383 31.403 31.700 0.143 0.000 1.549 256 T N 3.119 117.830 114.554 0.262 0.000 2.867 256 T HA 0.247 4.598 4.350 0.000 0.000 0.297 256 T C 0.789 175.647 174.700 0.264 0.000 0.989 256 T CA 0.028 62.262 62.100 0.223 0.000 1.159 256 T CB 0.276 69.243 68.868 0.164 0.000 0.928 256 T HN 0.236 nan 8.240 nan 0.000 0.538 257 A N 3.212 126.118 122.820 0.142 0.000 2.340 257 A HA 0.542 4.862 4.320 0.000 0.000 0.268 257 A C 1.355 178.999 177.584 0.100 0.000 1.100 257 A CA -0.283 51.798 52.037 0.072 0.000 0.803 257 A CB 0.315 19.325 19.000 0.017 0.000 1.043 257 A HN 0.946 nan 8.150 nan 0.000 0.488 258 T N -2.306 112.280 114.554 0.053 0.000 2.993 258 T HA 0.438 4.788 4.350 0.000 0.000 0.260 258 T C 1.128 175.845 174.700 0.028 0.000 0.939 258 T CA 1.035 63.171 62.100 0.061 0.000 0.886 258 T CB -0.028 68.880 68.868 0.067 0.000 1.209 258 T HN 2.448 nan 8.240 nan 0.000 0.518 259 G N 0.846 109.646 108.800 -0.001 0.000 2.182 259 G HA2 0.236 4.196 3.960 0.000 0.000 0.248 259 G HA3 0.236 4.196 3.960 0.000 0.000 0.248 259 G C 1.185 176.077 174.900 -0.013 0.000 1.042 259 G CA 0.626 45.725 45.100 -0.002 0.000 0.775 259 G HN 1.756 nan 8.290 nan 0.000 0.501 260 G N -1.324 107.455 108.800 -0.036 0.000 2.317 260 G HA2 0.189 4.149 3.960 0.000 0.000 0.227 260 G HA3 0.189 4.149 3.960 0.000 0.000 0.227 260 G C 0.976 175.855 174.900 -0.035 0.000 1.042 260 G CA 1.130 46.204 45.100 -0.042 0.000 0.623 260 G HN 2.301 nan 8.290 nan 0.000 0.509 261 A N 1.384 124.198 122.820 -0.010 0.000 2.395 261 A HA 0.633 4.953 4.320 0.000 0.000 0.286 261 A C 0.726 178.318 177.584 0.013 0.000 1.193 261 A CA 1.229 53.268 52.037 0.004 0.000 0.852 261 A CB 0.091 19.104 19.000 0.021 0.000 1.118 261 A HN 0.822 nan 8.150 nan 0.000 0.524 262 T N 2.475 117.034 114.554 0.007 0.000 2.940 262 T HA 0.128 4.478 4.350 0.000 0.000 0.309 262 T C 0.637 175.380 174.700 0.070 0.000 1.056 262 T CA 0.528 62.646 62.100 0.030 0.000 1.137 262 T CB 0.233 69.117 68.868 0.026 0.000 0.976 262 T HN 0.801 nan 8.240 nan 0.000 0.547 263 Q N 0.960 120.835 119.800 0.124 0.000 3.067 263 Q HA 0.527 4.867 4.340 0.000 0.000 0.200 263 Q C -0.835 175.225 176.000 0.101 0.000 1.068 263 Q CA -0.636 55.248 55.803 0.136 0.000 0.800 263 Q CB 1.311 30.176 28.738 0.211 0.000 2.832 263 Q HN 0.562 nan 8.270 nan 0.000 0.405 264 S N -0.119 115.631 115.700 0.084 0.000 2.756 264 S HA 0.586 5.056 4.470 0.000 0.000 0.303 264 S C -0.512 174.061 174.600 -0.046 0.000 1.135 264 S CA -0.676 57.526 58.200 0.002 0.000 1.066 264 S CB 1.394 64.614 63.200 0.033 0.000 1.008 264 S HN 0.655 nan 8.310 nan 0.000 0.482 265 G N 1.370 110.076 108.800 -0.156 0.000 2.601 265 G HA2 0.765 4.725 3.960 0.000 0.000 0.317 265 G HA3 0.765 4.725 3.960 0.000 0.000 0.317 265 G C -1.805 172.811 174.900 -0.473 0.000 1.246 265 G CA -0.610 44.393 45.100 -0.162 0.000 1.012 265 G HN 0.528 nan 8.290 nan 0.000 0.494 266 Y N -1.232 119.085 120.300 0.028 0.000 2.441 266 Y HA 0.607 5.157 4.550 0.000 0.000 0.334 266 Y C -0.424 175.521 175.900 0.075 0.000 1.061 266 Y CA -0.718 57.419 58.100 0.063 0.000 1.032 266 Y CB 2.577 41.067 38.460 0.049 0.000 1.266 266 Y HN 0.532 nan 8.280 nan 0.000 0.441 267 L N 2.290 123.661 121.223 0.247 0.000 2.493 267 L HA 0.734 5.074 4.340 0.000 0.000 0.265 267 L C -1.258 175.757 176.870 0.243 0.000 0.954 267 L CA -0.148 54.826 54.840 0.224 0.000 0.844 267 L CB 2.258 44.434 42.059 0.194 0.000 1.302 267 L HN 0.652 nan 8.230 nan 0.000 0.405 268 T N 4.486 119.148 114.554 0.179 0.000 2.895 268 T HA 0.694 5.044 4.350 0.000 0.000 0.283 268 T C -1.317 173.466 174.700 0.138 0.000 1.014 268 T CA -0.327 61.844 62.100 0.119 0.000 1.037 268 T CB 1.603 70.524 68.868 0.090 0.000 1.006 268 T HN 0.416 nan 8.240 nan 0.000 0.468 269 L N 3.243 124.515 121.223 0.081 0.000 2.410 269 L HA 0.511 4.851 4.340 0.000 0.000 0.270 269 L C -0.972 175.917 176.870 0.032 0.000 0.983 269 L CA -0.429 54.474 54.840 0.105 0.000 0.822 269 L CB 1.672 43.811 42.059 0.134 0.000 1.285 269 L HN 0.606 nan 8.230 nan 0.000 0.409 270 N N 5.153 123.885 118.700 0.053 0.000 2.425 270 N HA 0.523 5.264 4.740 0.000 0.000 0.268 270 N C -1.121 174.316 175.510 -0.121 0.000 0.991 270 N CA -0.554 52.494 53.050 -0.004 0.000 0.931 270 N CB 1.283 39.799 38.487 0.049 0.000 1.130 270 N HN 0.485 nan 8.380 nan 0.000 0.493 271 L N 4.119 125.233 121.223 -0.181 0.000 2.305 271 L HA 0.407 4.747 4.340 0.000 0.000 0.281 271 L C -1.898 174.719 176.870 -0.422 0.000 1.085 271 L CA -1.766 52.860 54.840 -0.358 0.000 0.813 271 L CB 0.972 42.905 42.059 -0.211 0.000 1.157 271 L HN 0.272 nan 8.230 nan 0.000 0.436 272 P HA -0.043 nan 4.420 nan 0.000 0.276 272 P C -1.248 175.830 177.300 -0.371 0.000 1.264 272 P CA -0.051 62.667 63.100 -0.636 0.000 0.815 272 P CB 0.386 31.397 31.700 -1.149 0.000 1.121 273 E N -1.226 118.808 120.200 -0.277 0.000 2.367 273 E HA 0.685 5.035 4.350 0.000 0.000 0.273 273 E C -1.041 175.470 176.600 -0.148 0.000 0.903 273 E CA -0.878 55.373 56.400 -0.248 0.000 0.764 273 E CB 1.742 31.392 29.700 -0.083 0.000 1.252 273 E HN 0.207 nan 8.360 nan 0.000 0.446 274 M N 1.417 120.846 119.600 -0.285 0.000 2.602 274 M HA 0.460 4.940 4.480 0.000 0.000 0.312 274 M C -1.610 174.695 176.300 0.008 0.000 1.181 274 M CA -0.601 54.664 55.300 -0.058 0.000 0.910 274 M CB 1.885 34.411 32.600 -0.123 0.000 1.723 274 M HN 0.714 nan 8.290 nan 0.000 0.459 275 W N 1.583 122.983 121.300 0.166 0.000 1.485 275 W HA 0.293 4.953 4.660 0.000 0.000 0.305 275 W C -0.313 176.327 176.519 0.201 0.000 0.879 275 W CA -0.417 57.075 57.345 0.246 0.000 1.822 275 W CB 0.574 30.230 29.460 0.327 0.000 1.990 275 W HN 0.466 nan 8.180 nan 0.000 0.441 276 E N 1.714 122.071 120.200 0.261 0.000 2.354 276 E HA 0.405 4.755 4.350 0.000 0.000 0.269 276 E C -0.369 176.346 176.600 0.192 0.000 1.036 276 E CA -0.197 56.325 56.400 0.204 0.000 0.876 276 E CB 1.221 30.983 29.700 0.104 0.000 1.009 276 E HN 0.079 nan 8.360 nan 0.000 0.416 277 V N 1.556 121.585 119.914 0.192 0.000 2.588 277 V HA 0.685 4.805 4.120 0.000 0.000 0.304 277 V C -0.418 175.788 176.094 0.187 0.000 1.042 277 V CA -0.753 61.663 62.300 0.193 0.000 0.877 277 V CB 1.170 33.116 31.823 0.204 0.000 0.996 277 V HN 0.690 nan 8.190 nan 0.000 0.425 278 S N 2.090 117.895 115.700 0.175 0.000 2.661 278 S HA 1.023 5.493 4.470 0.000 0.000 0.285 278 S C -0.199 174.462 174.600 0.101 0.000 1.138 278 S CA -0.323 57.958 58.200 0.135 0.000 0.855 278 S CB 1.994 65.219 63.200 0.041 0.000 1.136 278 S HN 1.824 nan 8.310 nan 0.000 0.484 279 G N -0.181 108.475 108.800 -0.240 0.000 2.746 279 G HA2 0.536 4.496 3.960 0.000 0.000 0.297 279 G HA3 0.536 4.496 3.960 0.000 0.000 0.297 279 G C -2.375 171.950 174.900 -0.958 0.000 1.426 279 G CA -0.583 44.189 45.100 -0.546 0.000 0.989 279 G HN 0.753 nan 8.290 nan 0.000 0.520 280 Y N 2.356 122.241 120.300 -0.693 0.000 2.376 280 Y HA 0.518 5.068 4.550 0.000 0.000 0.326 280 Y C -0.626 175.075 175.900 -0.331 0.000 0.970 280 Y CA -1.966 55.882 58.100 -0.420 0.000 1.248 280 Y CB 1.482 39.815 38.460 -0.210 0.000 1.117 280 Y HN 0.357 nan 8.280 nan 0.000 0.476 281 N N 5.295 123.722 118.700 -0.456 0.000 3.228 281 N HA 0.137 4.877 4.740 0.000 0.000 0.289 281 N C -0.497 174.751 175.510 -0.437 0.000 1.419 281 N CA -0.560 52.264 53.050 -0.376 0.000 1.088 281 N CB 0.208 38.657 38.487 -0.063 0.000 1.357 281 N HN 0.524 nan 8.380 nan 0.000 0.504 282 R N 0.685 120.721 120.500 -0.773 0.000 2.481 282 R HA -0.057 4.283 4.340 0.000 0.000 0.291 282 R C 0.969 177.148 176.300 -0.202 0.000 0.934 282 R CA 0.400 56.223 56.100 -0.461 0.000 1.116 282 R CB 0.220 30.258 30.300 -0.438 0.000 0.895 282 R HN 0.256 nan 8.270 nan 0.000 0.410 283 V N -0.431 119.441 119.914 -0.072 0.000 3.219 283 V HA 0.359 4.479 4.120 0.000 0.000 0.240 283 V C 0.289 176.385 176.094 0.003 0.000 1.222 283 V CA 0.716 62.995 62.300 -0.036 0.000 1.181 283 V CB -0.163 31.641 31.823 -0.032 0.000 0.941 283 V HN 0.730 nan 8.190 nan 0.000 0.471 284 D N -0.615 119.826 120.400 0.069 0.000 2.645 284 D HA 0.495 5.135 4.640 0.000 0.000 0.228 284 D C -2.524 173.838 176.300 0.104 0.000 1.148 284 D CA -1.862 52.195 54.000 0.095 0.000 0.860 284 D CB 2.645 43.545 40.800 0.167 0.000 1.548 284 D HN -0.168 nan 8.370 nan 0.000 0.460 285 P HA -0.120 nan 4.420 nan 0.000 0.226 285 P C 0.749 178.098 177.300 0.082 0.000 1.146 285 P CA 0.933 64.037 63.100 0.007 0.000 0.773 285 P CB 0.247 31.938 31.700 -0.016 0.000 0.772 286 Q N -2.203 117.729 119.800 0.220 0.000 2.134 286 Q HA -0.028 4.312 4.340 0.000 0.000 0.195 286 Q C 0.531 176.710 176.000 0.300 0.000 0.958 286 Q CA 1.100 57.074 55.803 0.286 0.000 0.840 286 Q CB -0.194 28.754 28.738 0.349 0.000 0.918 286 Q HN 0.333 nan 8.270 nan 0.000 0.467 287 W N -0.192 121.228 121.300 0.200 0.000 2.578 287 W HA 0.637 5.297 4.660 -0.000 0.000 0.364 287 W C -0.015 176.646 176.519 0.237 0.000 1.144 287 W CA -0.605 56.822 57.345 0.138 0.000 1.242 287 W CB 0.663 30.064 29.460 -0.097 0.000 1.382 287 W HN -0.042 nan 8.180 nan 0.000 0.625 288 A N 0.581 123.676 122.820 0.459 0.000 2.507 288 A HA 0.954 5.274 4.320 0.000 0.000 0.284 288 A C -1.617 176.000 177.584 0.055 0.000 1.281 288 A CA -0.756 51.498 52.037 0.361 0.000 0.744 288 A CB 1.563 21.008 19.000 0.742 0.000 1.332 288 A HN 0.620 nan 8.150 nan 0.000 0.454 289 I N 0.040 120.532 120.570 -0.131 0.000 2.771 289 I HA 0.356 4.526 4.170 0.000 0.000 0.291 289 I C -1.847 173.996 176.117 -0.456 0.000 1.527 289 I CA -0.523 60.520 61.300 -0.429 0.000 1.024 289 I CB 2.461 40.402 38.000 -0.098 0.000 1.388 289 I HN 0.880 nan 8.210 nan 0.000 0.447 290 H N 5.261 124.345 119.070 0.024 0.000 3.026 290 H HA 0.508 5.064 4.556 0.000 0.000 0.352 290 H C -1.929 173.319 175.328 -0.134 0.000 1.090 290 H CA -0.722 55.209 56.048 -0.194 0.000 1.268 290 H CB 1.476 31.189 29.762 -0.081 0.000 1.816 290 H HN 0.486 nan 8.280 nan 0.000 0.518 291 Y N 0.290 120.670 120.300 0.133 0.000 2.609 291 Y HA 0.715 5.265 4.550 0.000 0.000 0.342 291 Y C -0.285 175.669 175.900 0.089 0.000 1.058 291 Y CA -1.177 56.972 58.100 0.081 0.000 1.055 291 Y CB 2.047 40.537 38.460 0.050 0.000 1.292 291 Y HN 0.795 nan 8.280 nan 0.000 0.476 292 S N 1.569 117.417 115.700 0.247 0.000 2.580 292 S HA 0.605 5.075 4.470 0.000 0.000 0.281 292 S C -2.384 172.299 174.600 0.138 0.000 1.129 292 S CA -0.729 57.578 58.200 0.177 0.000 0.862 292 S CB 1.585 64.852 63.200 0.113 0.000 1.090 292 S HN 1.355 nan 8.310 nan 0.000 0.451 293 L N 2.560 123.860 121.223 0.129 0.000 2.471 293 L HA 0.915 5.255 4.340 0.000 0.000 0.263 293 L C -0.291 176.670 176.870 0.153 0.000 0.985 293 L CA -0.070 54.824 54.840 0.089 0.000 0.868 293 L CB 0.930 42.983 42.059 -0.011 0.000 1.203 293 L HN 1.238 nan 8.230 nan 0.000 0.429 294 A N 3.713 126.669 122.820 0.225 0.000 2.281 294 A HA 0.749 5.069 4.320 0.000 0.000 0.329 294 A C -1.758 176.153 177.584 0.544 0.000 1.122 294 A CA -0.424 51.807 52.037 0.323 0.000 0.850 294 A CB 0.870 20.008 19.000 0.230 0.000 1.207 294 A HN 0.741 nan 8.150 nan 0.000 0.495 295 Y N 0.135 120.671 120.300 0.393 0.000 2.346 295 Y HA 0.540 5.090 4.550 0.000 0.000 0.332 295 Y C -0.570 175.473 175.900 0.238 0.000 0.985 295 Y CA -0.261 58.058 58.100 0.364 0.000 1.112 295 Y CB 2.121 40.820 38.460 0.399 0.000 1.170 295 Y HN 0.540 nan 8.280 nan 0.000 0.447 296 T N 4.491 118.947 114.554 -0.164 0.000 2.833 296 T HA 0.162 4.512 4.350 0.000 0.000 0.297 296 T C -0.110 174.324 174.700 -0.443 0.000 1.015 296 T CA -0.635 61.327 62.100 -0.230 0.000 0.963 296 T CB 0.780 69.563 68.868 -0.142 0.000 0.955 296 T HN 0.622 nan 8.240 nan 0.000 0.449 297 S N 2.758 118.219 115.700 -0.398 0.000 3.612 297 S HA -0.024 4.446 4.470 0.000 0.000 0.214 297 S C 0.936 175.461 174.600 -0.125 0.000 1.178 297 S CA -0.290 57.735 58.200 -0.292 0.000 1.121 297 S CB -0.626 62.522 63.200 -0.088 0.000 1.344 297 S HN 0.757 nan 8.310 nan 0.000 0.447 298 W N 1.518 122.769 121.300 -0.082 0.000 2.596 298 W HA -0.139 4.521 4.660 0.000 0.000 0.255 298 W C 2.009 178.608 176.519 0.134 0.000 1.232 298 W CA 0.413 57.795 57.345 0.062 0.000 1.230 298 W CB -0.390 29.169 29.460 0.165 0.000 1.141 298 W HN 0.535 nan 8.180 nan 0.000 0.628 299 S N -1.273 114.574 115.700 0.245 0.000 2.650 299 S HA -0.066 4.404 4.470 0.000 0.000 0.219 299 S C 1.393 176.094 174.600 0.167 0.000 0.960 299 S CA 0.296 58.614 58.200 0.196 0.000 0.925 299 S CB 0.081 63.354 63.200 0.120 0.000 0.775 299 S HN 0.234 nan 8.310 nan 0.000 0.525 300 Q N 0.344 120.251 119.800 0.178 0.000 2.432 300 Q HA 0.378 4.718 4.340 0.000 0.000 0.205 300 Q C -0.622 175.520 176.000 0.238 0.000 0.945 300 Q CA 0.359 56.242 55.803 0.133 0.000 0.924 300 Q CB 0.014 28.765 28.738 0.023 0.000 1.016 300 Q HN 0.619 nan 8.270 nan 0.000 0.503 301 F N 0.596 120.594 119.950 0.081 0.000 2.366 301 F HA 0.343 4.870 4.527 0.000 0.000 0.366 301 F C 0.332 176.057 175.800 -0.126 0.000 1.096 301 F CA -0.479 57.510 58.000 -0.019 0.000 1.060 301 F CB 1.169 40.190 39.000 0.035 0.000 1.282 301 F HN -0.133 nan 8.300 nan 0.000 0.450 302 Q N 3.072 122.680 119.800 -0.319 0.000 2.511 302 Q HA 0.122 4.462 4.340 0.000 0.000 0.236 302 Q C 0.141 175.762 176.000 -0.631 0.000 0.893 302 Q CA 0.660 56.234 55.803 -0.381 0.000 0.947 302 Q CB 0.597 29.269 28.738 -0.110 0.000 1.110 302 Q HN 0.795 nan 8.270 nan 0.000 0.591 303 Q N -0.828 118.677 119.800 -0.491 0.000 2.857 303 Q HA 0.596 4.936 4.340 0.000 0.000 0.319 303 Q C -1.289 174.562 176.000 -0.248 0.000 0.963 303 Q CA -0.721 54.860 55.803 -0.370 0.000 0.770 303 Q CB 1.244 29.930 28.738 -0.086 0.000 1.492 303 Q HN 0.048 nan 8.270 nan 0.000 0.493 304 L N 1.467 122.652 121.223 -0.063 0.000 2.415 304 L HA 0.578 4.918 4.340 0.000 0.000 0.268 304 L C -0.931 176.041 176.870 0.170 0.000 0.984 304 L CA -0.459 54.438 54.840 0.095 0.000 0.853 304 L CB 1.870 44.015 42.059 0.144 0.000 1.215 304 L HN 0.675 nan 8.230 nan 0.000 0.419 305 K N 3.060 123.553 120.400 0.154 0.000 2.318 305 K HA 0.917 5.238 4.320 0.000 0.000 0.249 305 K C -1.437 175.259 176.600 0.161 0.000 0.942 305 K CA -0.469 55.911 56.287 0.156 0.000 0.808 305 K CB 2.539 35.096 32.500 0.096 0.000 1.189 305 K HN 0.543 nan 8.250 nan 0.000 0.428 306 A N 1.816 124.730 122.820 0.156 0.000 2.398 306 A HA 0.562 4.882 4.320 0.000 0.000 0.301 306 A C -0.830 176.779 177.584 0.042 0.000 1.041 306 A CA -0.600 51.499 52.037 0.103 0.000 0.711 306 A CB 1.561 20.609 19.000 0.080 0.000 1.240 306 A HN 0.806 nan 8.150 nan 0.000 0.420 307 T N -0.686 113.912 114.554 0.074 0.000 2.907 307 T HA 0.797 5.147 4.350 0.000 0.000 0.290 307 T C 0.318 175.086 174.700 0.112 0.000 1.066 307 T CA 0.160 62.289 62.100 0.049 0.000 1.012 307 T CB 1.386 70.288 68.868 0.057 0.000 1.184 307 T HN 1.707 nan 8.240 nan 0.000 0.522 308 S N 0.255 115.996 115.700 0.067 0.000 2.707 308 S HA 0.344 4.814 4.470 0.000 0.000 0.276 308 S C 1.761 176.471 174.600 0.184 0.000 1.179 308 S CA 0.131 58.409 58.200 0.130 0.000 0.992 308 S CB 0.516 63.747 63.200 0.051 0.000 1.030 308 S HN 1.187 nan 8.310 nan 0.000 0.554 309 T N -1.050 113.654 114.554 0.249 0.000 2.759 309 T HA -0.184 4.166 4.350 0.000 0.000 0.269 309 T C 1.981 176.682 174.700 0.003 0.000 1.042 309 T CA 1.777 63.953 62.100 0.127 0.000 1.140 309 T CB -1.317 67.666 68.868 0.192 0.000 0.864 309 T HN 0.891 nan 8.240 nan 0.000 0.455 310 S N 1.132 116.852 115.700 0.034 0.000 2.493 310 S HA 0.168 4.638 4.470 0.000 0.000 0.243 310 S C 1.981 176.574 174.600 -0.011 0.000 0.991 310 S CA 1.428 59.635 58.200 0.010 0.000 0.957 310 S CB -1.198 62.014 63.200 0.021 0.000 0.756 310 S HN 1.488 nan 8.310 nan 0.000 0.521 311 G N -0.002 108.786 108.800 -0.021 0.000 2.195 311 G HA2 -0.171 3.789 3.960 0.000 0.000 0.224 311 G HA3 -0.171 3.789 3.960 0.000 0.000 0.224 311 G C -0.328 174.564 174.900 -0.014 0.000 0.990 311 G CA 0.092 45.173 45.100 -0.031 0.000 0.639 311 G HN 0.569 nan 8.290 nan 0.000 0.514 312 D N 1.433 121.830 120.400 -0.006 0.000 2.345 312 D HA 0.405 5.045 4.640 0.000 0.000 0.247 312 D C 0.457 176.745 176.300 -0.019 0.000 1.108 312 D CA 0.416 54.410 54.000 -0.010 0.000 0.894 312 D CB 1.015 41.811 40.800 -0.007 0.000 1.203 312 D HN 0.042 nan 8.370 nan 0.000 0.430 313 T N 3.663 118.203 114.554 -0.022 0.000 2.825 313 T HA 0.002 4.352 4.350 0.000 0.000 0.270 313 T C 1.632 176.292 174.700 -0.068 0.000 0.919 313 T CA -0.482 61.599 62.100 -0.030 0.000 1.159 313 T CB 0.153 69.007 68.868 -0.024 0.000 0.889 313 T HN 0.163 nan 8.240 nan 0.000 0.565 314 L N 3.085 124.226 121.223 -0.136 0.000 2.046 314 L HA 0.249 4.589 4.340 0.000 0.000 0.208 314 L C 0.435 177.217 176.870 -0.147 0.000 1.077 314 L CA 1.620 56.254 54.840 -0.344 0.000 0.747 314 L CB -0.352 41.241 42.059 -0.777 0.000 0.896 314 L HN 0.629 nan 8.230 nan 0.000 0.432 315 F N -1.731 118.113 119.950 -0.176 0.000 2.608 315 F HA 0.518 5.045 4.527 0.000 0.000 0.309 315 F C -0.841 174.956 175.800 -0.006 0.000 1.103 315 F CA -0.876 57.108 58.000 -0.027 0.000 0.954 315 F CB 1.388 40.416 39.000 0.047 0.000 1.267 315 F HN -0.152 nan 8.300 nan 0.000 0.444 316 Q N 5.467 124.965 119.800 -0.503 0.000 2.374 316 Q HA 0.350 4.690 4.340 0.000 0.000 0.250 316 Q C -2.052 173.784 176.000 -0.274 0.000 0.918 316 Q CA -0.595 55.089 55.803 -0.199 0.000 0.778 316 Q CB 1.407 30.069 28.738 -0.126 0.000 1.328 316 Q HN 0.508 nan 8.270 nan 0.000 0.445 317 K N 1.980 122.385 120.400 0.008 0.000 2.281 317 K HA 0.493 4.813 4.320 0.000 0.000 0.242 317 K C -1.551 175.098 176.600 0.080 0.000 0.971 317 K CA -0.742 55.594 56.287 0.082 0.000 0.834 317 K CB 1.391 34.074 32.500 0.304 0.000 1.181 317 K HN 0.881 nan 8.250 nan 0.000 0.435 318 H N 0.541 119.591 119.070 -0.034 0.000 2.621 318 H HA 0.373 4.929 4.556 0.000 0.000 0.360 318 H C -0.124 175.127 175.328 -0.128 0.000 1.163 318 H CA -0.219 55.779 56.048 -0.084 0.000 1.194 318 H CB 1.472 31.204 29.762 -0.049 0.000 1.649 318 H HN 0.587 nan 8.280 nan 0.000 0.532 319 E N 2.155 121.752 120.200 -1.006 0.000 3.155 319 E HA 0.171 4.521 4.350 0.000 0.000 0.208 319 E C 0.456 176.710 176.600 -0.577 0.000 1.060 319 E CA 0.638 56.594 56.400 -0.740 0.000 1.522 319 E CB -0.032 28.908 29.700 -1.266 0.000 1.433 319 E HN 0.907 nan 8.360 nan 0.000 0.709 320 G N 3.269 111.623 108.800 -0.742 0.000 2.363 320 G HA2 -0.275 3.685 3.960 0.000 0.000 0.286 320 G HA3 -0.275 3.685 3.960 0.000 0.000 0.286 320 G C -0.102 174.898 174.900 0.166 0.000 0.975 320 G CA 0.442 45.409 45.100 -0.222 0.000 1.309 320 G HN 0.112 nan 8.290 nan 0.000 0.491 321 F N 0.473 120.346 119.950 -0.130 0.000 2.371 321 F HA 0.412 4.939 4.527 0.000 0.000 0.329 321 F C 1.521 177.336 175.800 0.025 0.000 1.107 321 F CA -0.661 57.314 58.000 -0.042 0.000 1.137 321 F CB 1.112 40.140 39.000 0.046 0.000 1.214 321 F HN 0.388 nan 8.300 nan 0.000 0.536 322 K N 0.744 121.233 120.400 0.147 0.000 2.711 322 K HA 0.389 4.709 4.320 0.000 0.000 0.305 322 K C -0.987 175.674 176.600 0.101 0.000 0.974 322 K CA -0.656 55.688 56.287 0.094 0.000 1.394 322 K CB 0.152 32.664 32.500 0.020 0.000 1.670 322 K HN 0.331 nan 8.250 nan 0.000 0.748 323 D N -0.565 119.834 120.400 -0.001 0.000 2.374 323 D HA 0.578 5.218 4.640 0.000 0.000 0.239 323 D C -1.180 175.049 176.300 -0.119 0.000 0.991 323 D CA -0.489 53.422 54.000 -0.150 0.000 0.960 323 D CB 1.987 42.552 40.800 -0.392 0.000 1.284 323 D HN 0.670 nan 8.370 nan 0.000 0.512 324 A N 0.678 123.406 122.820 -0.152 0.000 2.413 324 A HA 0.646 4.966 4.320 0.000 0.000 0.307 324 A C -1.701 175.962 177.584 0.132 0.000 1.087 324 A CA -0.632 51.423 52.037 0.030 0.000 0.750 324 A CB 1.295 20.400 19.000 0.175 0.000 1.296 324 A HN 0.609 nan 8.150 nan 0.000 0.423 325 Y N 1.108 121.547 120.300 0.231 0.000 2.555 325 Y HA 0.347 4.898 4.550 0.000 0.000 0.326 325 Y C 0.592 176.620 175.900 0.213 0.000 0.984 325 Y CA -0.573 57.683 58.100 0.259 0.000 1.298 325 Y CB 1.230 39.832 38.460 0.237 0.000 1.094 325 Y HN 0.770 nan 8.280 nan 0.000 0.500 326 R N 4.211 124.939 120.500 0.381 0.000 2.390 326 R HA 0.456 4.796 4.340 0.000 0.000 0.291 326 R C -1.043 175.375 176.300 0.197 0.000 1.070 326 R CA -0.292 55.968 56.100 0.266 0.000 1.014 326 R CB 0.838 31.263 30.300 0.208 0.000 1.007 326 R HN 0.706 nan 8.270 nan 0.000 0.466 327 I N 3.244 123.910 120.570 0.160 0.000 2.439 327 I HA 0.465 4.636 4.170 0.000 0.000 0.285 327 I C -1.436 174.704 176.117 0.037 0.000 1.021 327 I CA -0.403 60.949 61.300 0.086 0.000 1.091 327 I CB 1.507 39.543 38.000 0.060 0.000 1.242 327 I HN 0.734 nan 8.210 nan 0.000 0.439 328 A N 8.426 131.268 122.820 0.037 0.000 2.343 328 A HA 0.804 5.124 4.320 0.000 0.000 0.316 328 A C -1.461 176.151 177.584 0.047 0.000 1.104 328 A CA -0.559 51.484 52.037 0.011 0.000 0.768 328 A CB 1.299 20.297 19.000 -0.004 0.000 1.213 328 A HN 0.732 nan 8.150 nan 0.000 0.456 329 L N 1.759 122.991 121.223 0.015 0.000 2.341 329 L HA 0.889 5.229 4.340 0.000 0.000 0.267 329 L C 0.519 177.430 176.870 0.068 0.000 1.009 329 L CA -0.594 54.280 54.840 0.057 0.000 0.819 329 L CB 2.602 44.659 42.059 -0.002 0.000 1.323 329 L HN 0.915 nan 8.230 nan 0.000 0.425 330 G N 0.090 108.955 108.800 0.109 0.000 2.660 330 G HA2 0.658 4.618 3.960 0.000 0.000 0.290 330 G HA3 0.658 4.618 3.960 0.000 0.000 0.290 330 G C -1.637 173.283 174.900 0.034 0.000 1.432 330 G CA -0.254 44.950 45.100 0.173 0.000 0.807 330 G HN 0.378 nan 8.290 nan 0.000 0.485 331 T N -0.010 114.620 114.554 0.126 0.000 2.903 331 T HA 0.749 5.099 4.350 0.000 0.000 0.299 331 T C -0.879 173.987 174.700 0.276 0.000 1.093 331 T CA -0.340 61.808 62.100 0.079 0.000 1.002 331 T CB 2.077 71.034 68.868 0.148 0.000 1.127 331 T HN 0.521 nan 8.240 nan 0.000 0.488 332 T N 2.499 117.194 114.554 0.235 0.000 2.879 332 T HA 0.459 4.810 4.350 0.000 0.000 0.290 332 T C -1.743 172.916 174.700 -0.068 0.000 0.993 332 T CA -0.469 61.693 62.100 0.104 0.000 0.975 332 T CB 0.775 69.691 68.868 0.080 0.000 0.981 332 T HN 0.421 nan 8.240 nan 0.000 0.439 333 Y N 3.100 123.214 120.300 -0.310 0.000 2.331 333 Y HA 0.435 4.985 4.550 -0.000 0.000 0.338 333 Y C -1.069 174.536 175.900 -0.490 0.000 0.976 333 Y CA -2.045 55.751 58.100 -0.506 0.000 1.137 333 Y CB 0.607 38.809 38.460 -0.430 0.000 1.172 333 Y HN 0.630 nan 8.280 nan 0.000 0.478 334 Y N 7.034 127.421 120.300 0.144 0.000 2.888 334 Y HA 0.089 4.639 4.550 0.000 0.000 0.341 334 Y C 1.010 176.846 175.900 -0.106 0.000 1.241 334 Y CA -0.617 57.475 58.100 -0.013 0.000 1.440 334 Y CB -0.344 38.122 38.460 0.010 0.000 1.517 334 Y HN 0.725 nan 8.280 nan 0.000 0.518 335 Y N 2.102 122.168 120.300 -0.391 0.000 1.977 335 Y HA -0.391 4.159 4.550 0.001 0.000 0.264 335 Y C 1.080 176.878 175.900 -0.170 0.000 1.167 335 Y CA 2.262 60.062 58.100 -0.499 0.000 1.102 335 Y CB 0.148 38.250 38.460 -0.597 0.000 0.948 335 Y HN 0.579 nan 8.280 nan 0.000 0.489 336 D N -3.405 116.976 120.400 -0.032 0.000 3.680 336 D HA 0.143 4.783 4.640 0.000 0.000 0.177 336 D C 0.515 176.791 176.300 -0.040 0.000 1.239 336 D CA 0.309 54.261 54.000 -0.081 0.000 1.316 336 D CB -0.389 40.385 40.800 -0.043 0.000 1.156 336 D HN 0.024 nan 8.370 nan 0.000 0.384 337 D N -1.340 119.021 120.400 -0.066 0.000 2.355 337 D HA 0.075 4.715 4.640 0.000 0.000 0.206 337 D C 0.311 176.497 176.300 -0.189 0.000 1.010 337 D CA 0.489 54.424 54.000 -0.108 0.000 0.875 337 D CB -0.061 40.672 40.800 -0.110 0.000 0.966 337 D HN 0.500 nan 8.370 nan 0.000 0.512 338 N N -0.809 117.734 118.700 -0.261 0.000 2.451 338 N HA 0.040 4.780 4.740 0.000 0.000 0.271 338 N C -0.896 174.279 175.510 -0.558 0.000 1.410 338 N CA -0.376 52.351 53.050 -0.539 0.000 0.884 338 N CB 0.026 38.077 38.487 -0.726 0.000 1.332 338 N HN 0.108 nan 8.380 nan 0.000 0.498 339 W N 0.907 122.108 121.300 -0.164 0.000 3.089 339 W HA 0.268 4.928 4.660 -0.000 0.000 0.333 339 W C -1.009 175.199 176.519 -0.517 0.000 1.053 339 W CA -0.551 56.608 57.345 -0.310 0.000 1.257 339 W CB 1.858 31.141 29.460 -0.295 0.000 1.281 339 W HN -0.232 nan 8.180 nan 0.000 0.427 340 T N 2.815 117.220 114.554 -0.248 0.000 2.887 340 T HA 0.680 5.030 4.350 0.000 0.000 0.288 340 T C -0.845 173.564 174.700 -0.485 0.000 1.021 340 T CA -0.491 61.379 62.100 -0.383 0.000 1.000 340 T CB 1.726 70.480 68.868 -0.190 0.000 1.034 340 T HN 0.146 nan 8.240 nan 0.000 0.467 341 F N 1.010 120.903 119.950 -0.095 0.000 2.611 341 F HA 0.783 5.310 4.527 0.000 0.000 0.324 341 F C 0.282 176.051 175.800 -0.051 0.000 1.061 341 F CA -1.488 56.470 58.000 -0.070 0.000 0.954 341 F CB 2.113 41.079 39.000 -0.058 0.000 1.301 341 F HN 0.449 nan 8.300 nan 0.000 0.482 342 R N 0.358 120.986 120.500 0.212 0.000 2.633 342 R HA 0.658 4.999 4.340 0.000 0.000 0.256 342 R C -2.169 174.199 176.300 0.113 0.000 1.131 342 R CA -0.702 55.479 56.100 0.135 0.000 0.994 342 R CB 1.728 32.064 30.300 0.060 0.000 1.261 342 R HN 0.611 nan 8.270 nan 0.000 0.446 343 T N 0.411 115.043 114.554 0.130 0.000 2.883 343 T HA 0.891 5.242 4.350 0.000 0.000 0.296 343 T C -0.830 173.934 174.700 0.106 0.000 1.117 343 T CA -0.445 61.718 62.100 0.105 0.000 1.006 343 T CB 2.124 71.053 68.868 0.102 0.000 1.191 343 T HN 0.905 nan 8.240 nan 0.000 0.508 344 G N 0.879 109.733 108.800 0.089 0.000 2.503 344 G HA2 0.525 4.485 3.960 0.000 0.000 0.305 344 G HA3 0.525 4.485 3.960 0.000 0.000 0.305 344 G C -1.604 173.339 174.900 0.072 0.000 1.575 344 G CA -0.698 44.448 45.100 0.077 0.000 0.890 344 G HN 0.718 nan 8.290 nan 0.000 0.612 345 I N 0.706 121.284 120.570 0.014 0.000 2.664 345 I HA 0.768 4.938 4.170 0.000 0.000 0.308 345 I C 0.477 176.555 176.117 -0.065 0.000 0.984 345 I CA -0.803 60.478 61.300 -0.033 0.000 1.213 345 I CB 2.071 39.965 38.000 -0.178 0.000 1.379 345 I HN 0.835 nan 8.210 nan 0.000 0.501 346 A N 5.256 128.063 122.820 -0.022 0.000 2.511 346 A HA 0.502 4.822 4.320 0.000 0.000 0.292 346 A C -1.239 176.553 177.584 0.346 0.000 1.045 346 A CA -0.464 51.599 52.037 0.043 0.000 0.870 346 A CB 0.346 19.396 19.000 0.084 0.000 1.361 346 A HN 0.546 nan 8.150 nan 0.000 0.396 347 F N 1.444 121.463 119.950 0.114 0.000 2.404 347 F HA 0.493 5.020 4.527 0.000 0.000 0.339 347 F C -0.249 175.663 175.800 0.188 0.000 1.105 347 F CA -0.696 57.381 58.000 0.128 0.000 1.087 347 F CB 1.916 40.952 39.000 0.059 0.000 1.143 347 F HN 0.477 nan 8.300 nan 0.000 0.491 348 D N 1.418 122.072 120.400 0.423 0.000 2.391 348 D HA 0.148 4.789 4.640 0.000 0.000 0.245 348 D C -1.023 175.428 176.300 0.251 0.000 1.069 348 D CA -0.492 53.715 54.000 0.344 0.000 0.831 348 D CB 1.666 42.706 40.800 0.401 0.000 1.204 348 D HN 0.393 nan 8.370 nan 0.000 0.503 349 D N 0.742 121.279 120.400 0.229 0.000 2.295 349 D HA 0.184 4.824 4.640 0.000 0.000 0.248 349 D C -0.136 176.204 176.300 0.067 0.000 1.154 349 D CA -0.292 53.796 54.000 0.147 0.000 0.857 349 D CB 0.842 41.746 40.800 0.174 0.000 1.117 349 D HN 0.048 nan 8.370 nan 0.000 0.468 350 S N 3.541 119.219 115.700 -0.037 0.000 2.572 350 S HA 0.213 4.683 4.470 0.000 0.000 0.279 350 S C -1.674 172.731 174.600 -0.325 0.000 1.341 350 S CA -1.065 56.993 58.200 -0.237 0.000 1.043 350 S CB 0.881 63.923 63.200 -0.264 0.000 0.887 350 S HN 0.526 nan 8.310 nan 0.000 0.516 351 P HA 0.211 nan 4.420 nan 0.000 0.272 351 P C -0.742 176.039 177.300 -0.865 0.000 1.408 351 P CA -0.021 62.765 63.100 -0.523 0.000 0.996 351 P CB 0.108 31.515 31.700 -0.487 0.000 1.481 352 V N 2.144 121.472 119.914 -0.977 0.000 2.350 352 V HA 0.336 4.456 4.120 0.000 0.000 0.276 352 V C -2.401 173.446 176.094 -0.412 0.000 1.028 352 V CA -2.284 59.436 62.300 -0.967 0.000 0.860 352 V CB 1.217 32.487 31.823 -0.922 0.000 0.990 352 V HN -0.063 nan 8.190 nan 0.000 0.453 353 P HA 0.185 nan 4.420 nan 0.000 0.271 353 P C 0.646 177.898 177.300 -0.080 0.000 1.216 353 P CA -0.220 62.818 63.100 -0.102 0.000 0.776 353 P CB 0.943 32.630 31.700 -0.022 0.000 0.881 354 A N 2.950 125.737 122.820 -0.055 0.000 2.309 354 A HA -0.192 4.128 4.320 0.000 0.000 0.210 354 A C 1.047 178.632 177.584 0.002 0.000 1.216 354 A CA 1.491 53.510 52.037 -0.030 0.000 0.731 354 A CB -0.892 18.097 19.000 -0.018 0.000 0.762 354 A HN 0.590 nan 8.150 nan 0.000 0.497 355 Q N -0.808 119.002 119.800 0.017 0.000 2.139 355 Q HA 0.171 4.511 4.340 0.000 0.000 0.219 355 Q C -0.133 175.912 176.000 0.075 0.000 0.805 355 Q CA 0.004 55.834 55.803 0.045 0.000 1.024 355 Q CB 0.594 29.358 28.738 0.044 0.000 1.163 355 Q HN 0.588 nan 8.270 nan 0.000 0.485 356 N N 0.165 118.907 118.700 0.070 0.000 2.240 356 N HA 0.101 4.841 4.740 0.000 0.000 0.240 356 N C -0.627 174.943 175.510 0.100 0.000 1.277 356 N CA -0.186 52.934 53.050 0.116 0.000 0.873 356 N CB 0.727 39.304 38.487 0.150 0.000 1.222 356 N HN 0.028 nan 8.380 nan 0.000 0.507 357 R N 1.191 121.724 120.500 0.055 0.000 2.402 357 R HA 0.221 4.561 4.340 0.000 0.000 0.331 357 R C 0.024 176.377 176.300 0.088 0.000 1.040 357 R CA 0.289 56.414 56.100 0.042 0.000 0.980 357 R CB 0.162 30.472 30.300 0.016 0.000 0.967 357 R HN 0.002 nan 8.270 nan 0.000 0.440 358 S N 2.239 118.004 115.700 0.108 0.000 2.681 358 S HA 0.239 4.709 4.470 0.000 0.000 0.270 358 S C 1.700 176.324 174.600 0.040 0.000 1.209 358 S CA -0.715 57.542 58.200 0.095 0.000 0.988 358 S CB 0.786 64.064 63.200 0.130 0.000 1.006 358 S HN 0.671 nan 8.310 nan 0.000 0.558 359 I N -1.761 118.790 120.570 -0.031 0.000 3.941 359 I HA 0.200 4.370 4.170 0.000 0.000 0.321 359 I C 1.576 177.763 176.117 0.118 0.000 1.284 359 I CA 0.207 61.475 61.300 -0.054 0.000 1.226 359 I CB -0.130 37.651 38.000 -0.365 0.000 1.045 359 I HN 0.312 nan 8.210 nan 0.000 0.420 360 S N 1.701 117.474 115.700 0.122 0.000 2.362 360 S HA 0.263 4.733 4.470 0.000 0.000 0.221 360 S C 1.222 175.886 174.600 0.106 0.000 1.032 360 S CA 0.740 59.039 58.200 0.165 0.000 0.973 360 S CB -0.067 63.218 63.200 0.142 0.000 0.849 360 S HN 0.324 nan 8.310 nan 0.000 0.465 361 I N 2.954 123.604 120.570 0.133 0.000 2.448 361 I HA 0.254 4.424 4.170 0.000 0.000 0.284 361 I C -2.716 173.498 176.117 0.161 0.000 1.135 361 I CA -2.277 59.126 61.300 0.172 0.000 1.207 361 I CB 0.676 38.869 38.000 0.322 0.000 1.548 361 I HN -0.030 nan 8.210 nan 0.000 0.543 362 P HA -0.099 nan 4.420 nan 0.000 0.267 362 P C -0.385 176.982 177.300 0.111 0.000 1.195 362 P CA 0.252 63.378 63.100 0.044 0.000 0.773 362 P CB 0.551 32.232 31.700 -0.031 0.000 0.837 363 D N 1.875 122.312 120.400 0.063 0.000 2.540 363 D HA 0.176 4.816 4.640 0.000 0.000 0.251 363 D C -0.519 175.800 176.300 0.032 0.000 1.159 363 D CA -0.022 54.012 54.000 0.057 0.000 0.974 363 D CB -0.300 40.468 40.800 -0.053 0.000 0.996 363 D HN 0.060 nan 8.370 nan 0.000 0.512 364 Q N 1.523 121.366 119.800 0.071 0.000 3.075 364 Q HA 0.270 4.610 4.340 0.000 0.000 0.318 364 Q C -1.626 174.374 176.000 0.001 0.000 0.907 364 Q CA -0.424 55.360 55.803 -0.031 0.000 0.882 364 Q CB 0.850 29.504 28.738 -0.141 0.000 1.386 364 Q HN 0.201 nan 8.270 nan 0.000 0.408 365 D N -0.256 120.213 120.400 0.115 0.000 2.620 365 D HA 0.488 5.128 4.640 0.000 0.000 0.252 365 D C -0.006 176.413 176.300 0.198 0.000 1.207 365 D CA -0.193 53.919 54.000 0.186 0.000 0.884 365 D CB 1.184 42.232 40.800 0.414 0.000 1.262 365 D HN 0.181 nan 8.370 nan 0.000 0.552 366 R N 1.795 122.434 120.500 0.231 0.000 3.262 366 R HA 0.206 4.546 4.340 0.000 0.000 0.076 366 R C -0.505 176.105 176.300 0.517 0.000 0.789 366 R CA 0.139 56.447 56.100 0.347 0.000 2.301 366 R CB 0.258 30.774 30.300 0.360 0.000 1.525 366 R HN 0.218 nan 8.270 nan 0.000 0.473 367 F N -0.887 119.060 119.950 -0.005 0.000 2.399 367 F HA 0.436 4.963 4.527 0.000 0.000 0.328 367 F C -0.440 175.271 175.800 -0.148 0.000 1.084 367 F CA -0.733 57.249 58.000 -0.029 0.000 1.053 367 F CB 1.066 39.913 39.000 -0.254 0.000 1.209 367 F HN 0.041 nan 8.300 nan 0.000 0.502 368 W N 3.509 124.912 121.300 0.172 0.000 1.169 368 W HA 0.371 5.032 4.660 0.000 0.000 0.318 368 W C -1.572 174.983 176.519 0.060 0.000 0.906 368 W CA -0.346 57.051 57.345 0.086 0.000 1.379 368 W CB 0.422 29.943 29.460 0.101 0.000 1.491 368 W HN 0.013 nan 8.180 nan 0.000 0.459 369 L N 2.151 123.494 121.223 0.200 0.000 2.325 369 L HA 0.446 4.787 4.340 0.000 0.000 0.284 369 L C 0.591 177.575 176.870 0.188 0.000 1.089 369 L CA 0.407 55.363 54.840 0.193 0.000 0.836 369 L CB 0.670 42.872 42.059 0.239 0.000 1.184 369 L HN 0.017 nan 8.230 nan 0.000 0.444 370 S N 1.982 117.786 115.700 0.174 0.000 2.634 370 S HA 0.984 5.454 4.470 0.000 0.000 0.296 370 S C -1.019 173.646 174.600 0.107 0.000 1.104 370 S CA -0.129 58.158 58.200 0.146 0.000 0.920 370 S CB 1.813 65.101 63.200 0.147 0.000 1.111 370 S HN 0.747 nan 8.310 nan 0.000 0.493 371 A N 0.639 123.511 122.820 0.088 0.000 2.612 371 A HA 0.910 5.230 4.320 0.000 0.000 0.293 371 A C -0.318 177.296 177.584 0.051 0.000 1.075 371 A CA -0.125 51.953 52.037 0.068 0.000 0.680 371 A CB 1.112 20.152 19.000 0.068 0.000 1.279 371 A HN 1.414 nan 8.150 nan 0.000 0.411 372 G N -1.102 107.728 108.800 0.050 0.000 2.550 372 G HA2 0.773 4.733 3.960 0.000 0.000 0.293 372 G HA3 0.773 4.733 3.960 0.000 0.000 0.293 372 G C -1.052 173.907 174.900 0.098 0.000 1.402 372 G CA 0.374 45.504 45.100 0.050 0.000 0.784 372 G HN 1.517 nan 8.290 nan 0.000 0.482 373 T N -1.221 113.394 114.554 0.103 0.000 2.889 373 T HA 0.713 5.063 4.350 0.000 0.000 0.315 373 T C -1.335 173.436 174.700 0.118 0.000 1.291 373 T CA -0.192 62.012 62.100 0.173 0.000 1.028 373 T CB 1.974 70.973 68.868 0.219 0.000 1.235 373 T HN 0.671 nan 8.240 nan 0.000 0.491 374 T N 2.928 117.555 114.554 0.123 0.000 2.886 374 T HA 0.592 4.942 4.350 0.000 0.000 0.292 374 T C -1.990 172.851 174.700 0.235 0.000 1.012 374 T CA -0.400 61.764 62.100 0.108 0.000 0.982 374 T CB 1.090 69.960 68.868 0.003 0.000 1.018 374 T HN 0.511 nan 8.240 nan 0.000 0.451 375 Y N 2.295 122.593 120.300 -0.003 0.000 2.338 375 Y HA 0.670 5.221 4.550 0.000 0.000 0.333 375 Y C -0.885 174.710 175.900 -0.508 0.000 0.968 375 Y CA -1.070 56.871 58.100 -0.264 0.000 1.123 375 Y CB 0.981 39.283 38.460 -0.263 0.000 1.165 375 Y HN 0.762 nan 8.280 nan 0.000 0.452 376 A N 5.862 127.980 122.820 -1.169 0.000 2.303 376 A HA 0.515 4.835 4.320 0.000 0.000 0.320 376 A C -0.596 176.202 177.584 -1.310 0.000 1.192 376 A CA -0.615 50.845 52.037 -0.962 0.000 0.821 376 A CB 0.130 18.860 19.000 -0.451 0.000 1.188 376 A HN 0.840 nan 8.150 nan 0.000 0.492 377 F N 1.502 121.095 119.950 -0.595 0.000 2.187 377 F HA 0.064 4.591 4.527 0.000 0.000 0.295 377 F C 1.183 176.829 175.800 -0.256 0.000 1.091 377 F CA 1.212 58.981 58.000 -0.385 0.000 1.308 377 F CB -0.292 38.657 39.000 -0.084 0.000 1.030 377 F HN 0.766 nan 8.300 nan 0.000 0.487 378 N N -1.395 117.315 118.700 0.017 0.000 3.020 378 N HA 0.168 4.908 4.740 0.000 0.000 0.248 378 N C -0.225 175.249 175.510 -0.059 0.000 1.480 378 N CA -0.958 52.072 53.050 -0.034 0.000 0.874 378 N CB 0.676 39.171 38.487 0.013 0.000 1.433 378 N HN -0.021 nan 8.380 nan 0.000 0.530 379 K N -1.429 118.926 120.400 -0.074 0.000 2.589 379 K HA -0.085 4.235 4.320 0.000 0.000 0.195 379 K C -0.505 176.031 176.600 -0.106 0.000 1.042 379 K CA 1.407 57.642 56.287 -0.086 0.000 0.940 379 K CB -0.236 32.219 32.500 -0.075 0.000 0.776 379 K HN 0.431 nan 8.250 nan 0.000 0.487 380 D N 0.274 120.597 120.400 -0.129 0.000 2.626 380 D HA 0.160 4.800 4.640 0.000 0.000 0.274 380 D C 0.058 176.193 176.300 -0.275 0.000 1.045 380 D CA 0.489 54.314 54.000 -0.292 0.000 0.925 380 D CB 0.396 40.926 40.800 -0.450 0.000 1.260 380 D HN 0.305 nan 8.370 nan 0.000 0.490 381 A N 0.431 123.252 122.820 0.001 0.000 2.355 381 A HA 0.749 5.070 4.320 0.000 0.000 0.324 381 A C -0.294 177.553 177.584 0.438 0.000 1.117 381 A CA -0.313 51.897 52.037 0.288 0.000 0.785 381 A CB 1.408 20.667 19.000 0.432 0.000 1.254 381 A HN 0.098 nan 8.150 nan 0.000 0.453 382 S N -0.021 115.959 115.700 0.466 0.000 2.578 382 S HA 0.591 5.061 4.470 0.000 0.000 0.272 382 S C -0.904 173.898 174.600 0.336 0.000 1.145 382 S CA -0.152 58.189 58.200 0.235 0.000 0.835 382 S CB 0.703 63.872 63.200 -0.051 0.000 1.104 382 S HN 2.016 nan 8.310 nan 0.000 0.458 383 V N 0.645 120.651 119.914 0.152 0.000 3.234 383 V HA 0.776 4.896 4.120 0.000 0.000 0.317 383 V C -1.370 174.664 176.094 -0.101 0.000 1.081 383 V CA -0.260 62.057 62.300 0.030 0.000 1.037 383 V CB 1.650 33.562 31.823 0.149 0.000 1.148 383 V HN 1.046 nan 8.190 nan 0.000 0.453 384 D N 1.387 121.637 120.400 -0.251 0.000 2.966 384 D HA 0.491 5.131 4.640 0.000 0.000 0.222 384 D C -1.617 174.600 176.300 -0.139 0.000 1.292 384 D CA 0.017 53.935 54.000 -0.138 0.000 0.907 384 D CB 2.184 42.916 40.800 -0.114 0.000 1.621 384 D HN 0.436 nan 8.370 nan 0.000 0.557 385 V N 0.920 120.808 119.914 -0.043 0.000 2.623 385 V HA 0.839 4.959 4.120 0.000 0.000 0.304 385 V C 0.351 176.458 176.094 0.021 0.000 1.054 385 V CA -0.708 61.590 62.300 -0.003 0.000 0.882 385 V CB 2.114 33.957 31.823 0.032 0.000 1.002 385 V HN 0.612 nan 8.190 nan 0.000 0.424 386 G N 2.472 111.291 108.800 0.031 0.000 2.524 386 G HA2 0.720 4.680 3.960 0.000 0.000 0.310 386 G HA3 0.720 4.680 3.960 0.000 0.000 0.310 386 G C -1.588 173.352 174.900 0.068 0.000 1.279 386 G CA -0.687 44.427 45.100 0.024 0.000 0.974 386 G HN 0.590 nan 8.290 nan 0.000 0.484 387 V N 0.685 120.641 119.914 0.070 0.000 2.525 387 V HA 0.713 4.833 4.120 0.000 0.000 0.299 387 V C -0.147 176.003 176.094 0.094 0.000 1.034 387 V CA -0.807 61.549 62.300 0.094 0.000 0.863 387 V CB 1.385 33.307 31.823 0.164 0.000 0.999 387 V HN 0.840 nan 8.190 nan 0.000 0.423 388 S N 3.841 119.563 115.700 0.037 0.000 2.536 388 S HA 0.698 5.168 4.470 0.000 0.000 0.287 388 S C -1.677 172.850 174.600 -0.121 0.000 1.101 388 S CA -0.446 57.764 58.200 0.017 0.000 0.950 388 S CB 1.510 64.728 63.200 0.029 0.000 1.056 388 S HN 0.724 nan 8.310 nan 0.000 0.481 389 Y N 5.311 125.383 120.300 -0.379 0.000 2.575 389 Y HA 0.530 5.080 4.550 0.000 0.000 0.326 389 Y C -0.491 175.052 175.900 -0.595 0.000 0.979 389 Y CA -0.994 56.624 58.100 -0.804 0.000 1.286 389 Y CB 0.777 38.729 38.460 -0.846 0.000 1.093 389 Y HN 0.772 nan 8.280 nan 0.000 0.501 390 M N 6.459 125.510 119.600 -0.915 0.000 2.180 390 M HA 0.265 4.745 4.480 0.000 0.000 0.358 390 M C -1.377 174.399 176.300 -0.873 0.000 1.233 390 M CA 0.019 54.761 55.300 -0.930 0.000 1.114 390 M CB 0.396 32.416 32.600 -0.965 0.000 1.594 390 M HN 0.731 nan 8.290 nan 0.000 0.467 391 H N 3.087 121.673 119.070 -0.806 0.000 2.717 391 H HA 0.583 5.139 4.556 0.000 0.000 0.366 391 H C -0.801 174.148 175.328 -0.632 0.000 1.132 391 H CA -0.162 55.326 56.048 -0.934 0.000 1.180 391 H CB 1.815 30.609 29.762 -1.614 0.000 1.678 391 H HN 0.855 nan 8.280 nan 0.000 0.537 392 G N 2.104 110.503 108.800 -0.667 0.000 2.945 392 G HA2 0.247 4.207 3.960 0.000 0.000 0.156 392 G HA3 0.247 4.207 3.960 0.000 0.000 0.156 392 G C -0.261 174.520 174.900 -0.199 0.000 1.375 392 G CA -0.178 44.732 45.100 -0.317 0.000 1.039 392 G HN 0.581 nan 8.290 nan 0.000 0.586 393 Q N -1.667 118.045 119.800 -0.146 0.000 3.036 393 Q HA 0.584 4.924 4.340 0.000 0.000 0.195 393 Q C -0.844 175.116 176.000 -0.067 0.000 1.139 393 Q CA -0.539 55.229 55.803 -0.059 0.000 0.544 393 Q CB 1.348 30.068 28.738 -0.031 0.000 4.824 393 Q HN 0.421 nan 8.270 nan 0.000 0.325 394 S N 0.606 116.289 115.700 -0.027 0.000 2.828 394 S HA 0.260 4.730 4.470 0.000 0.000 0.149 394 S C -1.251 173.353 174.600 0.007 0.000 0.924 394 S CA -0.484 57.709 58.200 -0.012 0.000 1.044 394 S CB -0.173 63.029 63.200 0.004 0.000 1.595 394 S HN 0.404 nan 8.310 nan 0.000 0.454 395 V N 1.076 120.996 119.914 0.010 0.000 2.881 395 V HA 0.827 4.948 4.120 0.000 0.000 0.316 395 V C -0.249 175.876 176.094 0.051 0.000 1.070 395 V CA -1.032 61.283 62.300 0.025 0.000 0.976 395 V CB 1.395 33.228 31.823 0.016 0.000 1.038 395 V HN 0.424 nan 8.190 nan 0.000 0.446 396 K N 2.412 122.847 120.400 0.058 0.000 2.098 396 K HA 0.751 5.071 4.320 0.000 0.000 0.257 396 K C -0.700 175.964 176.600 0.106 0.000 0.999 396 K CA -0.196 56.141 56.287 0.084 0.000 0.924 396 K CB 1.057 33.594 32.500 0.063 0.000 1.028 396 K HN 0.749 nan 8.250 nan 0.000 0.466 397 I N 2.101 122.770 120.570 0.165 0.000 2.571 397 I HA 0.182 4.352 4.170 0.000 0.000 0.286 397 I C -1.013 175.254 176.117 0.251 0.000 1.134 397 I CA -0.677 60.748 61.300 0.207 0.000 1.052 397 I CB 1.752 39.902 38.000 0.249 0.000 1.237 397 I HN 0.489 nan 8.210 nan 0.000 0.435 398 N N 6.498 125.301 118.700 0.171 0.000 2.426 398 N HA 0.302 5.042 4.740 0.000 0.000 0.257 398 N C -0.861 174.764 175.510 0.192 0.000 1.002 398 N CA -0.252 52.880 53.050 0.137 0.000 0.942 398 N CB 2.212 40.743 38.487 0.074 0.000 1.112 398 N HN 0.614 nan 8.380 nan 0.000 0.499 399 E N 1.701 122.062 120.200 0.268 0.000 2.281 399 E HA 0.409 4.759 4.350 0.000 0.000 0.266 399 E C 0.341 177.135 176.600 0.323 0.000 0.893 399 E CA -0.536 56.052 56.400 0.314 0.000 0.798 399 E CB 1.000 30.964 29.700 0.440 0.000 1.245 399 E HN 0.695 nan 8.360 nan 0.000 0.410 400 G N 5.294 114.220 108.800 0.211 0.000 2.550 400 G HA2 -0.270 3.690 3.960 0.000 0.000 0.277 400 G HA3 -0.270 3.690 3.960 0.000 0.000 0.277 400 G C -1.491 173.449 174.900 0.066 0.000 1.190 400 G CA 0.074 45.279 45.100 0.175 0.000 0.971 400 G HN 0.601 nan 8.290 nan 0.000 0.559 401 P HA 0.296 nan 4.420 nan 0.000 0.257 401 P C -0.569 176.459 177.300 -0.454 0.000 1.325 401 P CA 0.524 63.433 63.100 -0.319 0.000 0.850 401 P CB 0.003 31.414 31.700 -0.482 0.000 1.324 402 Y N -0.678 119.492 120.300 -0.217 0.000 2.621 402 Y HA 0.557 5.107 4.550 0.000 0.000 0.334 402 Y C 0.750 176.351 175.900 -0.497 0.000 1.074 402 Y CA -1.059 56.764 58.100 -0.462 0.000 1.149 402 Y CB 1.158 39.079 38.460 -0.898 0.000 1.302 402 Y HN -0.258 nan 8.280 nan 0.000 0.501 403 Q N 1.503 121.097 119.800 -0.345 0.000 2.327 403 Q HA 0.476 4.816 4.340 0.000 0.000 0.270 403 Q C -1.613 174.220 176.000 -0.279 0.000 1.022 403 Q CA -0.398 55.280 55.803 -0.208 0.000 0.773 403 Q CB 1.739 30.426 28.738 -0.085 0.000 1.251 403 Q HN 0.609 nan 8.270 nan 0.000 0.457 404 F N 0.552 120.553 119.950 0.084 0.000 2.629 404 F HA 0.512 5.039 4.527 0.000 0.000 0.386 404 F C 0.282 176.119 175.800 0.060 0.000 1.135 404 F CA -0.828 57.215 58.000 0.072 0.000 1.116 404 F CB 1.388 40.431 39.000 0.072 0.000 1.426 404 F HN 0.383 nan 8.300 nan 0.000 0.501 405 E N 0.545 120.922 120.200 0.296 0.000 2.683 405 E HA 0.198 4.548 4.350 0.000 0.000 0.389 405 E C -1.328 175.341 176.600 0.115 0.000 1.040 405 E CA -0.249 56.246 56.400 0.159 0.000 0.739 405 E CB 0.624 30.395 29.700 0.117 0.000 1.597 405 E HN 0.631 nan 8.360 nan 0.000 0.381 406 S N 2.789 118.538 115.700 0.082 0.000 2.652 406 S HA 0.684 5.154 4.470 0.000 0.000 0.267 406 S C -0.042 174.555 174.600 -0.006 0.000 1.201 406 S CA -0.177 58.041 58.200 0.029 0.000 0.996 406 S CB 1.035 64.236 63.200 0.003 0.000 1.054 406 S HN 0.516 nan 8.310 nan 0.000 0.561 407 E N -1.981 118.188 120.200 -0.051 0.000 2.649 407 E HA 0.559 4.909 4.350 0.000 0.000 0.308 407 E C -0.738 175.763 176.600 -0.165 0.000 1.017 407 E CA -0.899 55.440 56.400 -0.101 0.000 0.848 407 E CB 0.250 29.909 29.700 -0.069 0.000 1.240 407 E HN 0.894 nan 8.360 nan 0.000 0.421 408 G N 1.486 110.119 108.800 -0.278 0.000 2.605 408 G HA2 0.838 4.799 3.960 0.000 0.000 0.296 408 G HA3 0.838 4.799 3.960 0.000 0.000 0.296 408 G C -1.420 173.141 174.900 -0.566 0.000 1.304 408 G CA -0.829 44.072 45.100 -0.332 0.000 0.941 408 G HN 0.775 nan 8.290 nan 0.000 0.475 409 K N -1.369 118.772 120.400 -0.431 0.000 2.639 409 K HA 0.771 5.091 4.320 0.000 0.000 0.279 409 K C -0.989 175.443 176.600 -0.280 0.000 0.976 409 K CA -0.744 55.271 56.287 -0.453 0.000 0.861 409 K CB 1.459 33.809 32.500 -0.249 0.000 1.436 409 K HN 1.413 nan 8.250 nan 0.000 0.400 410 A N 0.980 123.589 122.820 -0.351 0.000 2.529 410 A HA 0.845 5.165 4.320 0.000 0.000 0.296 410 A C -2.182 175.133 177.584 -0.448 0.000 1.205 410 A CA -0.997 50.878 52.037 -0.271 0.000 0.671 410 A CB 1.074 19.910 19.000 -0.274 0.000 1.301 410 A HN 0.665 nan 8.150 nan 0.000 0.450 411 W N 0.065 121.320 121.300 -0.076 0.000 3.036 411 W HA 0.581 5.241 4.660 0.000 0.000 0.337 411 W C -1.128 175.100 176.519 -0.485 0.000 1.055 411 W CA -0.158 57.048 57.345 -0.233 0.000 1.248 411 W CB 1.751 31.207 29.460 -0.007 0.000 1.335 411 W HN 0.572 nan 8.180 nan 0.000 0.446 412 L N 3.910 124.884 121.223 -0.414 0.000 2.322 412 L HA 0.711 5.051 4.340 0.000 0.000 0.281 412 L C -1.014 175.531 176.870 -0.542 0.000 1.014 412 L CA -0.966 53.675 54.840 -0.332 0.000 0.815 412 L CB 0.851 42.817 42.059 -0.154 0.000 1.247 412 L HN 0.218 nan 8.230 nan 0.000 0.421 413 F N 0.578 120.665 119.950 0.227 0.000 2.547 413 F HA 0.790 5.317 4.527 0.000 0.000 0.316 413 F C 0.518 176.397 175.800 0.133 0.000 1.121 413 F CA -0.681 57.435 58.000 0.194 0.000 0.911 413 F CB 2.240 41.375 39.000 0.226 0.000 1.179 413 F HN 0.472 nan 8.300 nan 0.000 0.443 414 G N 0.368 109.290 108.800 0.203 0.000 2.642 414 G HA2 0.678 4.638 3.960 0.000 0.000 0.293 414 G HA3 0.678 4.638 3.960 0.000 0.000 0.293 414 G C -1.663 173.253 174.900 0.027 0.000 1.341 414 G CA -0.891 44.257 45.100 0.080 0.000 0.916 414 G HN 0.502 nan 8.290 nan 0.000 0.474 415 T N 1.418 115.948 114.554 -0.041 0.000 2.921 415 T HA 0.540 4.891 4.350 0.000 0.000 0.297 415 T C -0.867 173.721 174.700 -0.186 0.000 1.013 415 T CA -0.653 61.374 62.100 -0.120 0.000 0.990 415 T CB 1.347 70.185 68.868 -0.051 0.000 1.023 415 T HN 0.424 nan 8.240 nan 0.000 0.447 416 N N 1.799 120.301 118.700 -0.330 0.000 2.225 416 N HA 0.585 5.326 4.740 0.000 0.000 0.298 416 N C -1.641 173.610 175.510 -0.432 0.000 1.076 416 N CA -0.422 52.499 53.050 -0.216 0.000 0.792 416 N CB 2.112 40.580 38.487 -0.031 0.000 1.498 416 N HN 0.380 nan 8.380 nan 0.000 0.474 417 F N 0.849 120.910 119.950 0.185 0.000 2.520 417 F HA 0.458 4.985 4.527 0.000 0.000 0.322 417 F C 0.013 175.930 175.800 0.196 0.000 1.103 417 F CA -0.779 57.352 58.000 0.218 0.000 0.926 417 F CB 1.585 40.732 39.000 0.246 0.000 1.154 417 F HN 0.260 nan 8.300 nan 0.000 0.453 418 N N 1.360 120.220 118.700 0.267 0.000 2.292 418 N HA 0.587 5.327 4.740 0.000 0.000 0.303 418 N C -1.933 173.537 175.510 -0.066 0.000 1.140 418 N CA -0.866 52.209 53.050 0.041 0.000 0.788 418 N CB 1.914 40.428 38.487 0.045 0.000 1.361 418 N HN 0.570 nan 8.380 nan 0.000 0.489 419 Y N -0.330 119.622 120.300 -0.581 0.000 2.552 419 Y HA 0.734 5.284 4.550 0.000 0.000 0.337 419 Y C -1.490 174.227 175.900 -0.304 0.000 1.094 419 Y CA -0.710 57.092 58.100 -0.496 0.000 1.028 419 Y CB 1.543 39.531 38.460 -0.786 0.000 1.321 419 Y HN 0.801 nan 8.280 nan 0.000 0.456 420 A N 3.602 126.026 122.820 -0.661 0.000 2.581 420 A HA 0.576 4.896 4.320 0.000 0.000 0.290 420 A C -1.199 176.221 177.584 -0.273 0.000 1.119 420 A CA -0.877 50.976 52.037 -0.306 0.000 0.670 420 A CB 0.506 19.398 19.000 -0.181 0.000 1.280 420 A HN 0.769 nan 8.150 nan 0.000 0.425 421 F N 0.000 119.851 119.950 -0.165 0.000 2.286 421 F HA 0.000 4.527 4.527 0.000 0.000 0.279 421 F CA 0.000 57.943 58.000 -0.096 0.000 1.383 421 F CB 0.000 38.982 39.000 -0.031 0.000 1.145 421 F HN 0.000 nan 8.300 nan 0.000 0.574