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 3nfz_1_A DATA FIRST_RESID 7 DATA SEQUENCE SREPLLRVAV TGGTHGNEMC GVYLARYWLQ NPGELQRPSF SAMPVLANPA DATA SEQUENCE ATAACCRYLD RDLNRSCTLT FLGSTATPDD PYEVKRAREL NQLLGPKGTG DATA SEQUENCE QAFDFTLDLH NTTANTGVCL ISESNISFNL HLCHYLQRQN PGMPCRLFLY DATA SEQUENCE EPAGTETFSV ESISKNGICL AMGPQPQGVL RADLFSRMRA LVASILDFIE DATA SEQUENCE LFNQGMDLPA FEMDIYRNLG SVDFPRTADG DLAGTVHPQL QDHDFEPLRP DATA SEQUENCE GEPIFKLFSG EDVLYEGDSI VYPVFINEAA YYEKHVAFLK SEKIRVTVPA DATA SEQUENCE LLRLT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.572 174.600 -0.046 0.000 1.055 7 S CA 0.000 58.177 58.200 -0.038 0.000 1.107 7 S CB 0.000 63.169 63.200 -0.052 0.000 0.593 8 R N 1.080 121.528 120.500 -0.086 0.000 2.449 8 R HA 0.248 4.535 4.340 -0.087 0.000 0.296 8 R C -0.670 175.568 176.300 -0.105 0.000 1.047 8 R CA 0.178 56.206 56.100 -0.120 0.000 1.018 8 R CB 0.106 30.230 30.300 -0.293 0.000 0.962 8 R HN 0.672 nan 8.270 nan 0.000 0.428 9 E N 6.508 126.689 120.200 -0.032 0.000 2.167 9 E HA 0.230 4.527 4.350 -0.087 0.000 0.284 9 E C -2.036 174.578 176.600 0.024 0.000 1.016 9 E CA -1.938 54.452 56.400 -0.017 0.000 0.817 9 E CB 1.346 31.046 29.700 0.001 0.000 1.080 9 E HN 0.542 nan 8.360 nan 0.000 0.397 10 P HA 0.088 nan 4.420 nan 0.000 0.274 10 P C -0.599 176.691 177.300 -0.018 0.000 1.231 10 P CA -0.216 62.883 63.100 -0.002 0.000 0.790 10 P CB 0.857 32.521 31.700 -0.059 0.000 0.951 11 L N 3.121 124.304 121.223 -0.067 0.000 2.268 11 L HA 0.266 4.554 4.340 -0.087 0.000 0.289 11 L C 1.410 178.096 176.870 -0.307 0.000 1.064 11 L CA -0.296 54.411 54.840 -0.221 0.000 0.824 11 L CB 0.182 42.029 42.059 -0.352 0.000 1.202 11 L HN 0.326 nan 8.230 nan 0.000 0.433 12 L N 2.343 123.446 121.223 -0.199 0.000 2.537 12 L HA 0.227 4.514 4.340 -0.087 0.000 0.224 12 L C 0.822 177.597 176.870 -0.158 0.000 1.065 12 L CA 0.163 54.927 54.840 -0.128 0.000 0.860 12 L CB 0.142 42.154 42.059 -0.078 0.000 1.086 12 L HN 0.542 nan 8.230 nan 0.000 0.482 13 R N 0.826 121.144 120.500 -0.304 0.000 2.278 13 R HA 0.499 4.787 4.340 -0.087 0.000 0.322 13 R C -1.251 174.776 176.300 -0.453 0.000 1.058 13 R CA -0.200 55.513 56.100 -0.644 0.000 0.991 13 R CB 1.737 31.380 30.300 -1.095 0.000 1.140 13 R HN -0.136 nan 8.270 nan 0.000 0.518 14 V N 1.980 121.885 119.914 -0.016 0.000 2.588 14 V HA 0.700 4.768 4.120 -0.087 0.000 0.304 14 V C -0.305 176.105 176.094 0.526 0.000 1.042 14 V CA -0.833 61.655 62.300 0.313 0.000 0.877 14 V CB 1.856 33.798 31.823 0.198 0.000 0.996 14 V HN 0.805 nan 8.190 nan 0.000 0.425 15 A N 4.167 127.290 122.820 0.505 0.000 2.355 15 A HA 0.929 5.197 4.320 -0.087 0.000 0.324 15 A C -1.035 176.674 177.584 0.207 0.000 1.117 15 A CA -0.628 51.582 52.037 0.288 0.000 0.785 15 A CB 1.948 20.959 19.000 0.018 0.000 1.254 15 A HN 0.689 nan 8.150 nan 0.000 0.453 16 V N 2.107 122.116 119.914 0.159 0.000 2.378 16 V HA 0.525 4.592 4.120 -0.087 0.000 0.288 16 V C 0.105 176.299 176.094 0.166 0.000 1.016 16 V CA -0.308 62.095 62.300 0.171 0.000 0.840 16 V CB 1.412 33.325 31.823 0.149 0.000 0.994 16 V HN 1.033 nan 8.190 nan 0.000 0.431 17 T N 1.626 116.255 114.554 0.124 0.000 2.795 17 T HA 0.807 5.105 4.350 -0.087 0.000 0.282 17 T C 0.190 174.935 174.700 0.075 0.000 0.980 17 T CA -0.468 61.675 62.100 0.073 0.000 1.012 17 T CB 1.795 70.666 68.868 0.006 0.000 0.936 17 T HN 0.873 nan 8.240 nan 0.000 0.457 18 G N -0.314 108.524 108.800 0.062 0.000 2.537 18 G HA2 0.603 4.511 3.960 -0.087 0.000 0.308 18 G HA3 0.603 4.511 3.960 -0.087 0.000 0.308 18 G C 0.721 175.599 174.900 -0.037 0.000 1.237 18 G CA -0.610 44.501 45.100 0.018 0.000 0.968 18 G HN 1.668 nan 8.290 nan 0.000 0.481 19 G N -0.468 108.291 108.800 -0.068 0.000 2.198 19 G HA2 -0.281 3.627 3.960 -0.087 0.000 0.260 19 G HA3 -0.281 3.627 3.960 -0.087 0.000 0.260 19 G C 1.182 176.035 174.900 -0.079 0.000 1.025 19 G CA 1.146 46.211 45.100 -0.059 0.000 0.769 19 G HN 1.005 nan 8.290 nan 0.000 0.507 20 T N -0.415 114.029 114.554 -0.183 0.000 2.759 20 T HA -0.057 4.241 4.350 -0.087 0.000 0.269 20 T C 0.998 175.521 174.700 -0.295 0.000 1.042 20 T CA 1.819 63.764 62.100 -0.259 0.000 1.140 20 T CB -0.114 68.526 68.868 -0.380 0.000 0.864 20 T HN 0.770 nan 8.240 nan 0.000 0.455 21 H N -1.139 117.941 119.070 0.017 0.000 2.511 21 H HA 0.476 4.980 4.556 -0.087 0.000 0.328 21 H C 1.256 176.603 175.328 0.032 0.000 1.044 21 H CA -0.591 55.502 56.048 0.075 0.000 1.212 21 H CB 1.496 31.330 29.762 0.120 0.000 1.428 21 H HN 0.137 nan 8.280 nan 0.000 0.483 22 G N 1.980 110.867 108.800 0.144 0.000 2.559 22 G HA2 -0.236 3.671 3.960 -0.087 0.000 0.216 22 G HA3 -0.236 3.671 3.960 -0.087 0.000 0.216 22 G C 0.909 175.831 174.900 0.036 0.000 1.126 22 G CA 0.457 45.590 45.100 0.055 0.000 0.778 22 G HN 0.674 nan 8.290 nan 0.000 0.543 23 N N -0.026 118.711 118.700 0.062 0.000 2.214 23 N HA 0.074 4.762 4.740 -0.087 0.000 0.214 23 N C -0.082 175.469 175.510 0.069 0.000 1.132 23 N CA -0.299 52.779 53.050 0.045 0.000 0.856 23 N CB 0.189 38.687 38.487 0.017 0.000 1.020 23 N HN 0.234 nan 8.380 nan 0.000 0.509 24 E N 0.845 121.099 120.200 0.090 0.000 1.993 24 E HA 0.198 4.496 4.350 -0.087 0.000 0.271 24 E C 0.590 177.248 176.600 0.097 0.000 1.008 24 E CA -0.365 56.097 56.400 0.103 0.000 0.814 24 E CB 0.836 30.617 29.700 0.136 0.000 1.098 24 E HN 0.094 nan 8.360 nan 0.000 0.407 25 M N 0.686 120.360 119.600 0.122 0.000 2.319 25 M HA -0.106 4.322 4.480 -0.087 0.000 0.265 25 M C 1.830 178.273 176.300 0.239 0.000 1.068 25 M CA 0.713 56.124 55.300 0.185 0.000 1.118 25 M CB -0.737 31.982 32.600 0.198 0.000 1.395 25 M HN 0.560 nan 8.290 nan 0.000 0.435 26 C N 0.516 119.935 119.300 0.198 0.000 2.436 26 C HA -0.079 4.328 4.460 -0.087 0.000 0.277 26 C C 2.959 178.044 174.990 0.158 0.000 1.241 26 C CA 1.271 60.431 59.018 0.238 0.000 1.721 26 C CB -1.753 26.084 27.740 0.162 0.000 2.043 26 C HN 0.679 nan 8.230 nan 0.000 0.472 27 G N 0.013 108.865 108.800 0.087 0.000 2.408 27 G HA2 -0.125 3.783 3.960 -0.087 0.000 0.217 27 G HA3 -0.125 3.783 3.960 -0.087 0.000 0.217 27 G C 1.691 176.595 174.900 0.006 0.000 1.150 27 G CA 1.155 46.278 45.100 0.037 0.000 0.776 27 G HN 0.389 nan 8.290 nan 0.000 0.542 28 V N -0.205 119.704 119.914 -0.008 0.000 2.255 28 V HA -0.219 3.849 4.120 -0.087 0.000 0.247 28 V C 2.403 178.375 176.094 -0.203 0.000 1.051 28 V CA 1.745 63.967 62.300 -0.130 0.000 1.018 28 V CB -0.590 31.112 31.823 -0.203 0.000 0.641 28 V HN 0.445 nan 8.190 nan 0.000 0.445 29 Y N -0.763 119.561 120.300 0.039 0.000 2.337 29 Y HA 0.021 4.519 4.550 -0.087 0.000 0.293 29 Y C 2.158 178.096 175.900 0.064 0.000 1.123 29 Y CA 0.847 58.979 58.100 0.053 0.000 1.201 29 Y CB -0.255 38.200 38.460 -0.007 0.000 1.011 29 Y HN 0.135 nan 8.280 nan 0.000 0.545 30 L N -0.968 120.290 121.223 0.059 0.000 2.017 30 L HA -0.252 4.036 4.340 -0.087 0.000 0.208 30 L C 2.675 179.229 176.870 -0.528 0.000 1.073 30 L CA 1.262 55.762 54.840 -0.567 0.000 0.745 30 L CB -0.856 40.641 42.059 -0.937 0.000 0.894 30 L HN 0.209 nan 8.230 nan 0.000 0.432 31 A N 0.094 122.840 122.820 -0.123 0.000 1.883 31 A HA -0.234 4.034 4.320 -0.087 0.000 0.217 31 A C 2.375 180.016 177.584 0.096 0.000 1.186 31 A CA 1.743 53.847 52.037 0.112 0.000 0.624 31 A CB -0.526 18.529 19.000 0.093 0.000 0.822 31 A HN 0.317 nan 8.150 nan 0.000 0.444 32 R N -2.338 118.174 120.500 0.021 0.000 2.081 32 R HA -0.146 4.142 4.340 -0.087 0.000 0.235 32 R C 2.183 178.545 176.300 0.102 0.000 1.131 32 R CA 1.709 57.831 56.100 0.037 0.000 0.960 32 R CB -0.523 29.757 30.300 -0.033 0.000 0.856 32 R HN 0.708 nan 8.270 nan 0.000 0.436 33 Y N -0.015 120.279 120.300 -0.010 0.000 2.145 33 Y HA -0.257 4.240 4.550 -0.088 0.000 0.286 33 Y C 1.733 177.687 175.900 0.090 0.000 1.145 33 Y CA 1.420 59.523 58.100 0.004 0.000 1.148 33 Y CB -0.077 38.346 38.460 -0.061 0.000 0.981 33 Y HN 0.098 nan 8.280 nan 0.000 0.507 34 W N 0.057 121.460 121.300 0.171 0.000 2.467 34 W HA -0.076 4.535 4.660 -0.082 0.000 0.275 34 W C 2.075 178.590 176.519 -0.008 0.000 1.239 34 W CA 0.714 58.099 57.345 0.067 0.000 1.266 34 W CB -1.000 28.543 29.460 0.137 0.000 1.112 34 W HN 0.216 nan 8.180 nan 0.000 0.576 35 L N 0.166 121.516 121.223 0.212 0.000 2.141 35 L HA -0.221 4.067 4.340 -0.087 0.000 0.209 35 L C 2.584 179.480 176.870 0.043 0.000 1.094 35 L CA 1.061 55.971 54.840 0.115 0.000 0.763 35 L CB -0.586 41.526 42.059 0.089 0.000 0.908 35 L HN -0.120 nan 8.230 nan 0.000 0.437 36 Q N -0.338 119.453 119.800 -0.015 0.000 2.212 36 Q HA 0.070 4.358 4.340 -0.087 0.000 0.199 36 Q C 0.271 176.202 176.000 -0.114 0.000 0.950 36 Q CA 0.792 56.551 55.803 -0.073 0.000 0.863 36 Q CB 0.139 28.809 28.738 -0.113 0.000 0.944 36 Q HN 0.514 nan 8.270 nan 0.000 0.465 37 N N 0.613 119.217 118.700 -0.160 0.000 2.750 37 N HA 0.186 4.873 4.740 -0.087 0.000 0.253 37 N C -2.394 173.147 175.510 0.051 0.000 1.408 37 N CA -0.967 52.007 53.050 -0.126 0.000 0.780 37 N CB 1.702 39.978 38.487 -0.351 0.000 1.191 37 N HN -0.046 nan 8.380 nan 0.000 0.511 38 P HA 0.034 nan 4.420 nan 0.000 0.233 38 P C 1.582 178.881 177.300 -0.002 0.000 1.167 38 P CA 0.480 63.610 63.100 0.049 0.000 0.770 38 P CB 0.298 32.015 31.700 0.029 0.000 0.837 39 G N 0.705 109.515 108.800 0.018 0.000 2.442 39 G HA2 -0.297 3.611 3.960 -0.087 0.000 0.219 39 G HA3 -0.297 3.611 3.960 -0.087 0.000 0.219 39 G C 1.551 176.438 174.900 -0.021 0.000 1.141 39 G CA 0.571 45.670 45.100 -0.002 0.000 0.763 39 G HN 0.313 nan 8.290 nan 0.000 0.554 40 E N -0.164 120.051 120.200 0.025 0.000 2.209 40 E HA -0.043 4.255 4.350 -0.087 0.000 0.196 40 E C 1.962 178.462 176.600 -0.166 0.000 0.993 40 E CA 0.465 56.871 56.400 0.009 0.000 0.819 40 E CB -0.160 29.662 29.700 0.202 0.000 0.745 40 E HN 0.473 nan 8.360 nan 0.000 0.477 41 L N 0.886 121.955 121.223 -0.257 0.000 2.628 41 L HA 0.141 4.429 4.340 -0.087 0.000 0.229 41 L C 0.274 176.968 176.870 -0.293 0.000 1.137 41 L CA -0.099 54.537 54.840 -0.340 0.000 0.909 41 L CB 0.123 41.945 42.059 -0.394 0.000 1.137 41 L HN 0.050 nan 8.230 nan 0.000 0.470 42 Q N 0.796 120.452 119.800 -0.241 0.000 2.243 42 Q HA 0.463 4.751 4.340 -0.087 0.000 0.252 42 Q C -0.464 175.336 176.000 -0.333 0.000 0.909 42 Q CA -0.519 55.118 55.803 -0.277 0.000 0.922 42 Q CB 1.812 30.453 28.738 -0.162 0.000 1.215 42 Q HN 0.078 nan 8.270 nan 0.000 0.427 43 R N 1.662 121.865 120.500 -0.496 0.000 2.912 43 R HA 0.334 4.622 4.340 -0.087 0.000 0.262 43 R C -1.949 174.201 176.300 -0.250 0.000 1.057 43 R CA -2.351 53.510 56.100 -0.398 0.000 0.981 43 R CB 0.108 30.061 30.300 -0.578 0.000 1.201 43 R HN 0.332 nan 8.270 nan 0.000 0.484 44 P HA -0.150 nan 4.420 nan 0.000 0.216 44 P C 1.017 178.307 177.300 -0.017 0.000 1.150 44 P CA 1.638 64.706 63.100 -0.055 0.000 0.837 44 P CB 0.298 31.983 31.700 -0.024 0.000 0.786 45 S N -2.072 113.659 115.700 0.052 0.000 2.503 45 S HA 0.188 4.606 4.470 -0.087 0.000 0.217 45 S C 0.398 175.139 174.600 0.235 0.000 0.999 45 S CA -0.322 57.960 58.200 0.138 0.000 0.914 45 S CB -0.758 62.547 63.200 0.176 0.000 0.782 45 S HN 0.222 nan 8.310 nan 0.000 0.520 46 F N -1.015 118.916 119.950 -0.031 0.000 2.741 46 F HA 0.810 5.283 4.527 -0.090 0.000 0.311 46 F C -1.438 174.345 175.800 -0.028 0.000 1.149 46 F CA -1.227 56.753 58.000 -0.033 0.000 0.930 46 F CB 1.011 39.990 39.000 -0.035 0.000 1.312 46 F HN -0.202 nan 8.300 nan 0.000 0.450 47 S N 1.110 116.777 115.700 -0.055 0.000 2.532 47 S HA 0.842 5.260 4.470 -0.087 0.000 0.299 47 S C -0.617 174.030 174.600 0.079 0.000 1.105 47 S CA -0.447 57.660 58.200 -0.155 0.000 1.018 47 S CB 1.571 64.724 63.200 -0.078 0.000 1.021 47 S HN 1.006 nan 8.310 nan 0.000 0.483 48 A N 3.281 126.124 122.820 0.038 0.000 2.327 48 A HA 0.632 4.900 4.320 -0.087 0.000 0.283 48 A C -0.099 177.551 177.584 0.110 0.000 1.127 48 A CA -0.465 51.680 52.037 0.180 0.000 0.810 48 A CB 0.244 19.340 19.000 0.159 0.000 1.066 48 A HN 0.878 nan 8.150 nan 0.000 0.492 49 M N 5.502 125.223 119.600 0.203 0.000 2.084 49 M HA 0.319 4.747 4.480 -0.087 0.000 0.351 49 M C -2.327 174.052 176.300 0.131 0.000 1.240 49 M CA -2.109 53.292 55.300 0.169 0.000 1.083 49 M CB 1.270 34.020 32.600 0.249 0.000 1.593 49 M HN 0.415 nan 8.290 nan 0.000 0.463 50 P HA 0.231 nan 4.420 nan 0.000 0.280 50 P C -1.399 175.986 177.300 0.141 0.000 1.244 50 P CA -0.290 62.923 63.100 0.189 0.000 0.784 50 P CB 1.205 33.089 31.700 0.306 0.000 0.913 51 V N 4.321 124.310 119.914 0.124 0.000 2.686 51 V HA 0.184 4.252 4.120 -0.087 0.000 0.306 51 V C -0.054 176.074 176.094 0.057 0.000 1.065 51 V CA -0.838 61.498 62.300 0.060 0.000 0.894 51 V CB 2.056 33.878 31.823 -0.002 0.000 1.004 51 V HN 0.392 nan 8.190 nan 0.000 0.424 52 L N 4.593 125.838 121.223 0.038 0.000 2.295 52 L HA 0.587 4.874 4.340 -0.087 0.000 0.288 52 L C 1.276 178.148 176.870 0.004 0.000 1.079 52 L CA 0.664 55.514 54.840 0.017 0.000 0.830 52 L CB 0.880 42.943 42.059 0.008 0.000 1.200 52 L HN 0.804 nan 8.230 nan 0.000 0.438 53 A N 4.325 127.139 122.820 -0.010 0.000 1.898 53 A HA -0.067 4.200 4.320 -0.087 0.000 0.216 53 A C 1.093 178.678 177.584 0.003 0.000 1.181 53 A CA 1.071 53.094 52.037 -0.023 0.000 0.620 53 A CB -0.275 18.693 19.000 -0.053 0.000 0.819 53 A HN 0.701 nan 8.150 nan 0.000 0.442 54 N N -0.804 117.913 118.700 0.028 0.000 2.776 54 N HA 0.300 4.988 4.740 -0.087 0.000 0.245 54 N C -2.552 173.020 175.510 0.103 0.000 1.121 54 N CA -2.016 51.098 53.050 0.107 0.000 0.852 54 N CB 1.311 39.875 38.487 0.128 0.000 1.142 54 N HN -0.075 nan 8.380 nan 0.000 0.514 55 P HA -0.033 nan 4.420 nan 0.000 0.215 55 P C 0.999 178.314 177.300 0.025 0.000 1.157 55 P CA 1.165 64.304 63.100 0.066 0.000 0.863 55 P CB 0.337 32.090 31.700 0.088 0.000 0.787 56 A N -0.057 122.770 122.820 0.012 0.000 1.930 56 A HA -0.054 4.213 4.320 -0.087 0.000 0.217 56 A C 2.328 179.815 177.584 -0.163 0.000 1.175 56 A CA 2.009 53.925 52.037 -0.202 0.000 0.627 56 A CB -1.587 17.015 19.000 -0.664 0.000 0.815 56 A HN 0.185 nan 8.150 nan 0.000 0.443 57 A N -1.015 121.757 122.820 -0.081 0.000 1.898 57 A HA -0.060 4.208 4.320 -0.087 0.000 0.216 57 A C 2.292 179.860 177.584 -0.026 0.000 1.181 57 A CA 2.211 54.230 52.037 -0.030 0.000 0.620 57 A CB -1.234 17.810 19.000 0.073 0.000 0.819 57 A HN 0.409 nan 8.150 nan 0.000 0.442 58 T N 0.405 114.949 114.554 -0.017 0.000 2.684 58 T HA -0.071 4.227 4.350 -0.087 0.000 0.267 58 T C 2.201 176.867 174.700 -0.056 0.000 1.036 58 T CA 1.672 63.748 62.100 -0.041 0.000 1.148 58 T CB -0.457 68.377 68.868 -0.057 0.000 0.863 58 T HN 0.599 nan 8.240 nan 0.000 0.436 59 A N 1.114 123.900 122.820 -0.056 0.000 1.972 59 A HA 0.196 4.464 4.320 -0.087 0.000 0.219 59 A C 2.378 179.931 177.584 -0.051 0.000 1.169 59 A CA 1.684 53.689 52.037 -0.054 0.000 0.635 59 A CB -0.692 18.276 19.000 -0.054 0.000 0.810 59 A HN 0.515 nan 8.150 nan 0.000 0.446 60 A N -2.452 120.331 122.820 -0.061 0.000 2.275 60 A HA 0.320 4.588 4.320 -0.087 0.000 0.212 60 A C 1.186 178.742 177.584 -0.047 0.000 1.201 60 A CA 0.571 52.572 52.037 -0.059 0.000 0.843 60 A CB -1.289 17.663 19.000 -0.080 0.000 0.873 60 A HN 1.381 nan 8.150 nan 0.000 0.492 61 C N 0.216 119.493 119.300 -0.037 0.000 3.727 61 C HA -0.173 4.235 4.460 -0.087 0.000 0.293 61 C C 0.696 175.666 174.990 -0.033 0.000 1.339 61 C CA -0.225 58.779 59.018 -0.023 0.000 2.150 61 C CB -3.244 24.492 27.740 -0.008 0.000 1.383 61 C HN 1.130 nan 8.230 nan 0.000 0.614 62 C N 1.438 120.714 119.300 -0.040 0.000 3.080 62 C HA 0.723 5.131 4.460 -0.087 0.000 0.307 62 C C 1.416 176.385 174.990 -0.034 0.000 1.311 62 C CA -0.374 58.603 59.018 -0.067 0.000 1.533 62 C CB 1.495 29.165 27.740 -0.118 0.000 1.970 62 C HN 0.830 nan 8.230 nan 0.000 0.467 63 R N 0.238 120.696 120.500 -0.070 0.000 2.083 63 R HA -0.017 4.271 4.340 -0.087 0.000 0.237 63 R C 0.066 176.485 176.300 0.198 0.000 1.137 63 R CA 2.400 58.525 56.100 0.041 0.000 0.951 63 R CB -0.112 30.165 30.300 -0.039 0.000 0.851 63 R HN 0.906 nan 8.270 nan 0.000 0.434 64 Y N -4.986 115.361 120.300 0.079 0.000 2.656 64 Y HA 0.285 4.783 4.550 -0.087 0.000 0.334 64 Y C 0.035 175.958 175.900 0.038 0.000 1.179 64 Y CA -1.239 56.915 58.100 0.090 0.000 1.050 64 Y CB 0.615 39.147 38.460 0.120 0.000 1.308 64 Y HN -0.271 nan 8.280 nan 0.000 0.456 65 L N 0.148 121.537 121.223 0.277 0.000 2.121 65 L HA 0.082 4.370 4.340 -0.087 0.000 0.200 65 L C 0.747 177.785 176.870 0.281 0.000 1.077 65 L CA 1.348 56.270 54.840 0.135 0.000 0.766 65 L CB -0.142 41.900 42.059 -0.027 0.000 0.931 65 L HN 0.746 nan 8.230 nan 0.000 0.452 66 D N -1.518 119.090 120.400 0.347 0.000 2.514 66 D HA 0.137 4.725 4.640 -0.087 0.000 0.249 66 D C 0.626 177.005 176.300 0.131 0.000 1.036 66 D CA 0.349 54.489 54.000 0.235 0.000 0.911 66 D CB 1.123 42.007 40.800 0.140 0.000 1.145 66 D HN 0.012 nan 8.370 nan 0.000 0.495 67 R N 0.697 121.152 120.500 -0.074 0.000 2.643 67 R HA 0.119 4.407 4.340 -0.087 0.000 0.269 67 R C -1.634 174.227 176.300 -0.732 0.000 1.037 67 R CA -0.583 55.206 56.100 -0.518 0.000 0.894 67 R CB 1.905 32.026 30.300 -0.299 0.000 1.238 67 R HN -0.238 nan 8.270 nan 0.000 0.459 68 D N 3.711 123.546 120.400 -0.941 0.000 2.389 68 D HA -0.055 4.533 4.640 -0.087 0.000 0.263 68 D C 1.102 177.341 176.300 -0.102 0.000 1.255 68 D CA 0.087 53.845 54.000 -0.403 0.000 0.914 68 D CB 1.038 41.703 40.800 -0.225 0.000 1.116 68 D HN 0.451 nan 8.370 nan 0.000 0.502 69 L N 5.441 126.695 121.223 0.052 0.000 2.079 69 L HA -0.156 4.132 4.340 -0.087 0.000 0.210 69 L C 1.492 178.381 176.870 0.032 0.000 1.081 69 L CA 1.593 56.437 54.840 0.007 0.000 0.752 69 L CB -0.695 41.377 42.059 0.022 0.000 0.896 69 L HN 0.361 nan 8.230 nan 0.000 0.433 70 N N -0.499 118.277 118.700 0.126 0.000 2.515 70 N HA -0.035 4.653 4.740 -0.087 0.000 0.191 70 N C 0.645 176.304 175.510 0.249 0.000 1.182 70 N CA 0.329 53.493 53.050 0.190 0.000 0.879 70 N CB -0.013 38.639 38.487 0.275 0.000 0.984 70 N HN 0.241 nan 8.380 nan 0.000 0.453 71 R N -1.373 119.185 120.500 0.096 0.000 2.572 71 R HA 0.321 4.609 4.340 -0.087 0.000 0.370 71 R C 0.185 176.521 176.300 0.061 0.000 1.005 71 R CA 0.035 56.130 56.100 -0.007 0.000 1.146 71 R CB 0.107 30.274 30.300 -0.222 0.000 1.390 71 R HN 0.003 nan 8.270 nan 0.000 0.553 72 S N -0.199 115.510 115.700 0.014 0.000 2.593 72 S HA 0.081 4.499 4.470 -0.087 0.000 0.236 72 S C 0.665 175.294 174.600 0.047 0.000 0.991 72 S CA -0.291 57.815 58.200 -0.157 0.000 0.963 72 S CB 0.268 63.241 63.200 -0.378 0.000 0.865 72 S HN 0.237 nan 8.310 nan 0.000 0.488 73 C N 3.755 123.155 119.300 0.167 0.000 2.352 73 C HA 0.304 4.712 4.460 -0.087 0.000 0.321 73 C C 1.350 176.446 174.990 0.176 0.000 1.407 73 C CA -1.057 58.043 59.018 0.137 0.000 1.783 73 C CB -2.074 25.704 27.740 0.063 0.000 2.698 73 C HN 0.601 nan 8.230 nan 0.000 0.555 74 T N -1.910 112.812 114.554 0.279 0.000 2.904 74 T HA 0.385 4.682 4.350 -0.087 0.000 0.290 74 T C 1.240 176.006 174.700 0.110 0.000 1.018 74 T CA -0.442 61.763 62.100 0.174 0.000 1.075 74 T CB 0.869 69.814 68.868 0.127 0.000 0.986 74 T HN 0.311 nan 8.240 nan 0.000 0.523 75 L N 1.279 122.531 121.223 0.047 0.000 2.129 75 L HA -0.148 4.140 4.340 -0.087 0.000 0.212 75 L C 3.021 179.897 176.870 0.009 0.000 1.087 75 L CA 1.565 56.420 54.840 0.025 0.000 0.757 75 L CB -1.159 40.903 42.059 0.005 0.000 0.896 75 L HN 0.850 nan 8.230 nan 0.000 0.434 76 T N -0.464 114.064 114.554 -0.042 0.000 2.674 76 T HA -0.155 4.143 4.350 -0.087 0.000 0.265 76 T C 1.619 176.271 174.700 -0.080 0.000 1.039 76 T CA 1.357 63.389 62.100 -0.114 0.000 1.150 76 T CB -0.314 68.405 68.868 -0.248 0.000 0.864 76 T HN 0.065 nan 8.240 nan 0.000 0.427 77 F N 1.292 121.242 119.950 0.001 0.000 2.102 77 F HA 0.059 4.533 4.527 -0.088 0.000 0.298 77 F C 2.205 177.998 175.800 -0.012 0.000 1.105 77 F CA 0.590 58.586 58.000 -0.007 0.000 1.239 77 F CB -0.925 38.071 39.000 -0.007 0.000 0.991 77 F HN 0.072 nan 8.300 nan 0.000 0.474 78 L N -1.004 120.331 121.223 0.187 0.000 2.131 78 L HA -0.119 4.169 4.340 -0.087 0.000 0.210 78 L C 2.530 179.435 176.870 0.058 0.000 1.092 78 L CA 1.394 56.290 54.840 0.093 0.000 0.759 78 L CB -1.219 40.878 42.059 0.063 0.000 0.903 78 L HN 0.251 nan 8.230 nan 0.000 0.435 79 G N -0.792 108.036 108.800 0.048 0.000 2.777 79 G HA2 -0.064 3.844 3.960 -0.087 0.000 0.211 79 G HA3 -0.064 3.844 3.960 -0.087 0.000 0.211 79 G C 0.764 175.678 174.900 0.024 0.000 1.149 79 G CA 0.384 45.499 45.100 0.025 0.000 0.785 79 G HN 0.415 nan 8.290 nan 0.000 0.536 80 S N 0.330 116.054 115.700 0.039 0.000 2.585 80 S HA 0.360 4.777 4.470 -0.087 0.000 0.273 80 S C 0.252 174.873 174.600 0.035 0.000 1.339 80 S CA -0.359 57.862 58.200 0.036 0.000 1.028 80 S CB 0.981 64.215 63.200 0.056 0.000 0.906 80 S HN 0.036 nan 8.310 nan 0.000 0.528 81 T N 2.779 117.348 114.554 0.026 0.000 2.916 81 T HA 0.480 4.778 4.350 -0.087 0.000 0.303 81 T C 0.830 175.545 174.700 0.026 0.000 1.025 81 T CA 0.030 62.143 62.100 0.021 0.000 1.142 81 T CB 0.328 69.206 68.868 0.016 0.000 0.947 81 T HN 0.987 nan 8.240 nan 0.000 0.544 82 A N 3.406 126.237 122.820 0.019 0.000 2.409 82 A HA 0.562 4.830 4.320 -0.087 0.000 0.246 82 A C 0.624 178.219 177.584 0.018 0.000 1.099 82 A CA -0.221 51.827 52.037 0.017 0.000 0.789 82 A CB 0.163 19.168 19.000 0.008 0.000 1.053 82 A HN 0.803 nan 8.150 nan 0.000 0.503 83 T N 0.623 115.187 114.554 0.017 0.000 3.047 83 T HA 0.440 4.738 4.350 -0.087 0.000 0.340 83 T C -2.297 172.414 174.700 0.018 0.000 1.421 83 T CA -0.274 61.837 62.100 0.019 0.000 1.090 83 T CB 1.857 70.740 68.868 0.025 0.000 1.292 83 T HN 0.478 nan 8.240 nan 0.000 0.480 84 P HA -0.058 nan 4.420 nan 0.000 0.218 84 P C 0.452 177.769 177.300 0.027 0.000 1.148 84 P CA 1.227 64.340 63.100 0.022 0.000 0.822 84 P CB 0.217 31.930 31.700 0.021 0.000 0.784 85 D N -0.322 120.094 120.400 0.027 0.000 2.325 85 D HA 0.038 4.626 4.640 -0.087 0.000 0.225 85 D C 0.090 176.410 176.300 0.033 0.000 1.096 85 D CA 0.213 54.232 54.000 0.031 0.000 0.844 85 D CB -0.183 40.634 40.800 0.029 0.000 0.925 85 D HN 0.175 nan 8.370 nan 0.000 0.513 86 D N 2.031 122.447 120.400 0.027 0.000 2.414 86 D HA 0.102 4.690 4.640 -0.087 0.000 0.242 86 D C -2.128 174.181 176.300 0.015 0.000 1.129 86 D CA -1.238 52.773 54.000 0.019 0.000 0.885 86 D CB 0.530 41.332 40.800 0.004 0.000 1.198 86 D HN -0.045 nan 8.370 nan 0.000 0.437 87 P HA -0.104 nan 4.420 nan 0.000 0.265 87 P C 0.522 177.826 177.300 0.007 0.000 1.187 87 P CA 0.099 63.200 63.100 0.003 0.000 0.766 87 P CB 0.287 31.943 31.700 -0.073 0.000 0.820 88 Y N 3.698 123.984 120.300 -0.024 0.000 2.069 88 Y HA -0.329 4.169 4.550 -0.087 0.000 0.278 88 Y C 1.850 177.726 175.900 -0.040 0.000 1.175 88 Y CA 2.082 60.171 58.100 -0.018 0.000 1.134 88 Y CB -0.408 38.056 38.460 0.007 0.000 0.965 88 Y HN 0.360 nan 8.280 nan 0.000 0.498 89 E N -0.455 119.690 120.200 -0.092 0.000 2.204 89 E HA -0.122 4.176 4.350 -0.087 0.000 0.194 89 E C 2.231 178.659 176.600 -0.287 0.000 0.989 89 E CA 1.214 57.493 56.400 -0.201 0.000 0.824 89 E CB -0.292 29.381 29.700 -0.045 0.000 0.756 89 E HN 0.411 nan 8.360 nan 0.000 0.477 90 V N 0.972 120.712 119.914 -0.289 0.000 2.358 90 V HA -0.273 3.795 4.120 -0.087 0.000 0.246 90 V C 1.922 177.889 176.094 -0.213 0.000 1.047 90 V CA 1.749 63.870 62.300 -0.299 0.000 1.035 90 V CB -0.323 31.326 31.823 -0.291 0.000 0.658 90 V HN 0.227 nan 8.190 nan 0.000 0.452 91 K N -0.029 120.235 120.400 -0.228 0.000 2.063 91 K HA -0.235 4.032 4.320 -0.087 0.000 0.208 91 K C 2.385 178.827 176.600 -0.263 0.000 1.048 91 K CA 1.664 57.822 56.287 -0.213 0.000 0.928 91 K CB -0.248 32.122 32.500 -0.216 0.000 0.713 91 K HN 0.169 nan 8.250 nan 0.000 0.442 92 R N 1.326 121.575 120.500 -0.419 0.000 2.090 92 R HA -0.003 4.285 4.340 -0.087 0.000 0.228 92 R C 1.945 178.126 176.300 -0.199 0.000 1.110 92 R CA 1.559 57.448 56.100 -0.352 0.000 0.973 92 R CB -0.693 29.311 30.300 -0.495 0.000 0.869 92 R HN 0.189 nan 8.270 nan 0.000 0.440 93 A N 0.835 123.544 122.820 -0.184 0.000 1.908 93 A HA -0.190 4.078 4.320 -0.087 0.000 0.218 93 A C 2.173 179.708 177.584 -0.081 0.000 1.181 93 A CA 1.747 53.715 52.037 -0.115 0.000 0.627 93 A CB -0.490 18.444 19.000 -0.111 0.000 0.818 93 A HN 0.404 nan 8.150 nan 0.000 0.445 94 R N -0.494 119.957 120.500 -0.082 0.000 2.096 94 R HA -0.123 4.165 4.340 -0.087 0.000 0.235 94 R C 2.114 178.381 176.300 -0.054 0.000 1.127 94 R CA 1.517 57.587 56.100 -0.051 0.000 0.968 94 R CB -0.309 29.965 30.300 -0.042 0.000 0.861 94 R HN 0.696 nan 8.270 nan 0.000 0.440 95 E N 0.696 120.851 120.200 -0.075 0.000 2.077 95 E HA -0.160 4.138 4.350 -0.087 0.000 0.193 95 E C 2.022 178.582 176.600 -0.066 0.000 0.989 95 E CA 0.989 57.350 56.400 -0.065 0.000 0.800 95 E CB -0.060 29.595 29.700 -0.074 0.000 0.746 95 E HN 0.283 nan 8.360 nan 0.000 0.452 96 L N 1.014 122.189 121.223 -0.080 0.000 2.141 96 L HA -0.163 4.125 4.340 -0.087 0.000 0.209 96 L C 2.318 179.137 176.870 -0.084 0.000 1.094 96 L CA 0.691 55.477 54.840 -0.091 0.000 0.763 96 L CB -0.373 41.631 42.059 -0.090 0.000 0.908 96 L HN 0.140 nan 8.230 nan 0.000 0.437 97 N N -0.391 118.274 118.700 -0.058 0.000 2.166 97 N HA -0.208 4.480 4.740 -0.087 0.000 0.186 97 N C 1.958 177.450 175.510 -0.029 0.000 1.019 97 N CA 1.183 54.211 53.050 -0.038 0.000 0.856 97 N CB 0.045 38.521 38.487 -0.019 0.000 0.993 97 N HN 0.190 nan 8.380 nan 0.000 0.426 98 Q N -0.233 119.550 119.800 -0.030 0.000 2.079 98 Q HA -0.065 4.223 4.340 -0.087 0.000 0.200 98 Q C 1.939 177.929 176.000 -0.017 0.000 0.974 98 Q CA 0.701 56.495 55.803 -0.015 0.000 0.840 98 Q CB -0.415 28.316 28.738 -0.013 0.000 0.898 98 Q HN 0.380 nan 8.270 nan 0.000 0.430 99 L N -0.264 120.927 121.223 -0.054 0.000 2.044 99 L HA -0.052 4.235 4.340 -0.087 0.000 0.205 99 L C 1.823 178.596 176.870 -0.162 0.000 1.075 99 L CA 1.617 56.405 54.840 -0.087 0.000 0.747 99 L CB -0.193 41.790 42.059 -0.127 0.000 0.903 99 L HN 0.126 nan 8.230 nan 0.000 0.435 100 L N -1.709 119.387 121.223 -0.212 0.000 2.664 100 L HA 0.371 4.658 4.340 -0.087 0.000 0.233 100 L C 1.213 178.062 176.870 -0.035 0.000 1.113 100 L CA 0.151 54.801 54.840 -0.317 0.000 0.896 100 L CB -0.023 41.801 42.059 -0.392 0.000 1.163 100 L HN 0.326 nan 8.230 nan 0.000 0.497 101 G N -0.064 108.733 108.800 -0.005 0.000 3.247 101 G HA2 0.381 4.289 3.960 -0.087 0.000 0.163 101 G HA3 0.381 4.289 3.960 -0.087 0.000 0.163 101 G C -2.671 172.258 174.900 0.050 0.000 1.206 101 G CA -0.780 44.337 45.100 0.029 0.000 0.918 101 G HN -0.170 nan 8.290 nan 0.000 0.625 102 P HA 0.177 nan 4.420 nan 0.000 0.268 102 P C -0.346 176.963 177.300 0.015 0.000 1.204 102 P CA -0.109 63.001 63.100 0.017 0.000 0.768 102 P CB 0.624 32.333 31.700 0.015 0.000 0.842 103 K N 2.754 123.158 120.400 0.006 0.000 2.511 103 K HA 0.120 4.388 4.320 -0.087 0.000 0.280 103 K C 1.146 177.748 176.600 0.003 0.000 1.008 103 K CA 1.121 57.409 56.287 0.001 0.000 1.050 103 K CB -0.816 31.683 32.500 -0.002 0.000 0.889 103 K HN 0.771 nan 8.250 nan 0.000 0.484 104 G N 2.387 111.187 108.800 0.000 0.000 2.159 104 G HA2 -0.290 3.618 3.960 -0.087 0.000 0.256 104 G HA3 -0.290 3.618 3.960 -0.087 0.000 0.256 104 G C 0.108 175.010 174.900 0.004 0.000 0.977 104 G CA 0.682 45.782 45.100 -0.000 0.000 0.652 104 G HN 0.916 nan 8.290 nan 0.000 0.531 105 T N -3.478 111.082 114.554 0.009 0.000 2.938 105 T HA 0.657 4.955 4.350 -0.087 0.000 0.285 105 T C 1.548 176.256 174.700 0.014 0.000 1.028 105 T CA 0.383 62.489 62.100 0.011 0.000 1.005 105 T CB 1.694 70.570 68.868 0.014 0.000 1.157 105 T HN 1.100 nan 8.240 nan 0.000 0.550 106 G N -0.518 108.288 108.800 0.011 0.000 2.598 106 G HA2 -0.068 3.840 3.960 -0.087 0.000 0.215 106 G HA3 -0.068 3.840 3.960 -0.087 0.000 0.215 106 G C 1.250 176.159 174.900 0.015 0.000 1.131 106 G CA 0.561 45.666 45.100 0.009 0.000 0.785 106 G HN 0.725 nan 8.290 nan 0.000 0.539 107 Q N 0.554 120.369 119.800 0.026 0.000 2.389 107 Q HA 0.416 4.704 4.340 -0.087 0.000 0.204 107 Q C 1.497 177.544 176.000 0.078 0.000 0.944 107 Q CA 0.456 56.284 55.803 0.042 0.000 0.908 107 Q CB -0.222 28.541 28.738 0.043 0.000 1.002 107 Q HN 0.345 nan 8.270 nan 0.000 0.493 108 A N 0.157 123.022 122.820 0.075 0.000 2.507 108 A HA 0.155 4.423 4.320 -0.087 0.000 0.235 108 A C -0.403 177.294 177.584 0.188 0.000 1.070 108 A CA -0.378 51.732 52.037 0.121 0.000 0.768 108 A CB -0.211 18.830 19.000 0.068 0.000 1.011 108 A HN 0.350 nan 8.150 nan 0.000 0.502 109 F N 0.620 120.563 119.950 -0.012 0.000 2.589 109 F HA -0.005 4.473 4.527 -0.082 0.000 0.352 109 F C 1.600 177.393 175.800 -0.012 0.000 1.168 109 F CA 0.473 58.471 58.000 -0.004 0.000 1.353 109 F CB 0.389 39.391 39.000 0.004 0.000 1.116 109 F HN 0.720 nan 8.300 nan 0.000 0.608 110 D N 1.005 121.425 120.400 0.034 0.000 2.144 110 D HA -0.119 4.469 4.640 -0.087 0.000 0.200 110 D C -0.093 176.277 176.300 0.117 0.000 0.978 110 D CA 1.666 55.671 54.000 0.008 0.000 0.833 110 D CB 0.097 40.843 40.800 -0.091 0.000 0.961 110 D HN 0.242 nan 8.370 nan 0.000 0.470 111 F N -0.264 119.691 119.950 0.008 0.000 2.635 111 F HA 0.213 4.691 4.527 -0.082 0.000 0.314 111 F C -1.294 174.578 175.800 0.118 0.000 1.119 111 F CA -0.530 57.473 58.000 0.005 0.000 1.000 111 F CB 2.044 40.989 39.000 -0.091 0.000 1.278 111 F HN -0.459 nan 8.300 nan 0.000 0.446 112 T N 6.367 120.717 114.554 -0.339 0.000 2.809 112 T HA 0.472 4.770 4.350 -0.087 0.000 0.284 112 T C -1.419 173.128 174.700 -0.255 0.000 0.992 112 T CA -0.399 61.614 62.100 -0.145 0.000 0.957 112 T CB 1.216 70.006 68.868 -0.129 0.000 0.942 112 T HN 0.517 nan 8.240 nan 0.000 0.439 113 L N 4.114 125.402 121.223 0.107 0.000 2.257 113 L HA 0.595 4.882 4.340 -0.087 0.000 0.290 113 L C -0.608 176.352 176.870 0.149 0.000 1.044 113 L CA -0.317 54.643 54.840 0.200 0.000 0.810 113 L CB 0.730 43.009 42.059 0.367 0.000 1.193 113 L HN 0.450 nan 8.230 nan 0.000 0.425 114 D N 4.558 125.042 120.400 0.139 0.000 2.256 114 D HA 0.403 4.991 4.640 -0.087 0.000 0.240 114 D C -1.015 175.427 176.300 0.237 0.000 1.062 114 D CA -0.114 53.979 54.000 0.154 0.000 0.832 114 D CB 1.046 41.947 40.800 0.167 0.000 1.135 114 D HN 0.525 nan 8.370 nan 0.000 0.484 115 L N 4.387 125.678 121.223 0.114 0.000 2.289 115 L HA 0.466 4.754 4.340 -0.087 0.000 0.285 115 L C 0.273 177.105 176.870 -0.064 0.000 1.049 115 L CA -0.663 54.252 54.840 0.125 0.000 0.804 115 L CB 1.172 43.306 42.059 0.125 0.000 1.195 115 L HN 0.350 nan 8.230 nan 0.000 0.428 116 H N 1.969 121.138 119.070 0.165 0.000 2.821 116 H HA 0.459 4.963 4.556 -0.088 0.000 0.373 116 H C -1.085 174.353 175.328 0.182 0.000 1.165 116 H CA -0.847 55.315 56.048 0.191 0.000 1.154 116 H CB 2.514 32.416 29.762 0.233 0.000 1.765 116 H HN 0.581 nan 8.280 nan 0.000 0.549 117 N N -0.379 118.488 118.700 0.280 0.000 2.362 117 N HA 0.365 5.053 4.740 -0.087 0.000 0.299 117 N C -0.854 174.789 175.510 0.223 0.000 1.170 117 N CA -0.485 52.695 53.050 0.217 0.000 0.825 117 N CB 2.595 41.173 38.487 0.152 0.000 1.299 117 N HN 0.421 nan 8.380 nan 0.000 0.502 118 T N -1.739 112.924 114.554 0.183 0.000 2.906 118 T HA 0.298 4.596 4.350 -0.087 0.000 0.295 118 T C 0.706 175.464 174.700 0.097 0.000 1.061 118 T CA -0.603 61.593 62.100 0.161 0.000 1.000 118 T CB 1.084 70.122 68.868 0.283 0.000 1.103 118 T HN 0.615 nan 8.240 nan 0.000 0.486 119 T N 0.936 115.534 114.554 0.073 0.000 3.148 119 T HA 0.424 4.722 4.350 -0.087 0.000 0.253 119 T C 0.899 175.636 174.700 0.062 0.000 1.134 119 T CA 0.241 62.378 62.100 0.061 0.000 1.051 119 T CB -0.216 68.688 68.868 0.060 0.000 0.959 119 T HN 0.778 nan 8.240 nan 0.000 0.525 120 A N 1.879 124.738 122.820 0.066 0.000 2.322 120 A HA 0.510 4.778 4.320 -0.087 0.000 0.269 120 A C 0.633 178.202 177.584 -0.024 0.000 1.094 120 A CA -0.679 51.373 52.037 0.024 0.000 0.807 120 A CB -0.019 18.988 19.000 0.012 0.000 1.047 120 A HN 0.296 nan 8.150 nan 0.000 0.487 121 N N 0.952 119.622 118.700 -0.050 0.000 3.210 121 N HA 0.001 4.688 4.740 -0.087 0.000 0.314 121 N C 1.244 176.721 175.510 -0.055 0.000 1.291 121 N CA 0.713 53.730 53.050 -0.055 0.000 1.202 121 N CB -0.299 38.141 38.487 -0.079 0.000 1.475 121 N HN 0.655 nan 8.380 nan 0.000 0.554 122 T N -2.787 111.728 114.554 -0.066 0.000 3.043 122 T HA 0.227 4.524 4.350 -0.087 0.000 0.263 122 T C 1.238 175.953 174.700 0.025 0.000 1.094 122 T CA 0.369 62.456 62.100 -0.021 0.000 1.127 122 T CB -0.443 68.323 68.868 -0.170 0.000 0.905 122 T HN 0.383 nan 8.240 nan 0.000 0.490 123 G N 1.036 109.831 108.800 -0.008 0.000 2.575 123 G HA2 -0.227 3.681 3.960 -0.087 0.000 0.267 123 G HA3 -0.227 3.681 3.960 -0.087 0.000 0.267 123 G C -0.291 174.600 174.900 -0.015 0.000 1.264 123 G CA -0.306 44.782 45.100 -0.021 0.000 0.935 123 G HN 0.835 nan 8.290 nan 0.000 0.568 124 V N 0.312 120.205 119.914 -0.035 0.000 2.427 124 V HA 0.453 4.521 4.120 -0.087 0.000 0.268 124 V C 0.772 176.849 176.094 -0.028 0.000 1.046 124 V CA 0.313 62.608 62.300 -0.009 0.000 0.970 124 V CB 0.501 32.316 31.823 -0.013 0.000 1.001 124 V HN 1.179 nan 8.190 nan 0.000 0.476 125 C N 7.341 126.671 119.300 0.050 0.000 2.431 125 C HA 0.650 5.057 4.460 -0.087 0.000 0.321 125 C C -0.473 174.628 174.990 0.186 0.000 1.202 125 C CA -0.774 58.302 59.018 0.097 0.000 1.398 125 C CB 0.409 28.240 27.740 0.152 0.000 2.047 125 C HN 0.872 nan 8.230 nan 0.000 0.465 126 L N 6.812 128.154 121.223 0.197 0.000 2.264 126 L HA 0.542 4.830 4.340 -0.087 0.000 0.289 126 L C -0.264 176.789 176.870 0.305 0.000 1.044 126 L CA -0.221 54.755 54.840 0.227 0.000 0.807 126 L CB 1.112 43.278 42.059 0.179 0.000 1.192 126 L HN 0.589 nan 8.230 nan 0.000 0.425 127 I N 2.650 123.407 120.570 0.312 0.000 2.321 127 I HA 0.263 4.381 4.170 -0.087 0.000 0.291 127 I C 0.153 176.397 176.117 0.211 0.000 0.998 127 I CA 0.058 61.571 61.300 0.355 0.000 1.227 127 I CB 1.725 39.964 38.000 0.398 0.000 1.368 127 I HN 0.480 nan 8.210 nan 0.000 0.466 128 S N 4.237 120.042 115.700 0.176 0.000 2.500 128 S HA 0.358 4.776 4.470 -0.087 0.000 0.301 128 S C 0.436 175.070 174.600 0.056 0.000 1.092 128 S CA -0.568 57.696 58.200 0.107 0.000 1.030 128 S CB 1.383 64.657 63.200 0.123 0.000 1.031 128 S HN 0.680 nan 8.310 nan 0.000 0.483 129 E N 1.600 121.805 120.200 0.008 0.000 2.479 129 E HA 0.151 4.449 4.350 -0.087 0.000 0.193 129 E C 0.100 176.693 176.600 -0.011 0.000 1.049 129 E CA -0.078 56.307 56.400 -0.025 0.000 0.870 129 E CB 0.519 30.148 29.700 -0.118 0.000 0.944 129 E HN 0.626 nan 8.360 nan 0.000 0.492 130 S N 0.226 115.933 115.700 0.011 0.000 2.638 130 S HA 0.181 4.599 4.470 -0.087 0.000 0.274 130 S C -0.164 174.456 174.600 0.034 0.000 1.157 130 S CA -1.040 57.170 58.200 0.016 0.000 0.826 130 S CB 0.868 64.077 63.200 0.015 0.000 1.139 130 S HN 0.082 nan 8.310 nan 0.000 0.474 131 N N 0.704 119.420 118.700 0.027 0.000 2.346 131 N HA 0.125 4.813 4.740 -0.087 0.000 0.225 131 N C 0.150 175.693 175.510 0.054 0.000 1.144 131 N CA -0.516 52.551 53.050 0.029 0.000 0.837 131 N CB -0.599 37.889 38.487 0.001 0.000 1.069 131 N HN 0.777 nan 8.380 nan 0.000 0.487 132 I N 1.463 122.083 120.570 0.084 0.000 2.821 132 I HA -0.179 3.938 4.170 -0.087 0.000 0.294 132 I C 1.480 177.705 176.117 0.180 0.000 1.210 132 I CA 0.134 61.509 61.300 0.125 0.000 1.430 132 I CB 0.649 38.733 38.000 0.141 0.000 1.356 132 I HN 0.373 nan 8.210 nan 0.000 0.563 133 S N 7.311 123.127 115.700 0.193 0.000 2.399 133 S HA -0.260 4.158 4.470 -0.087 0.000 0.231 133 S C 1.811 176.651 174.600 0.400 0.000 1.022 133 S CA 1.035 59.377 58.200 0.237 0.000 0.983 133 S CB -0.566 62.783 63.200 0.249 0.000 0.803 133 S HN 0.820 nan 8.310 nan 0.000 0.480 134 F N 3.652 123.743 119.950 0.235 0.000 2.120 134 F HA -0.158 4.311 4.527 -0.097 0.000 0.300 134 F C 1.935 177.864 175.800 0.214 0.000 1.095 134 F CA 2.009 60.132 58.000 0.205 0.000 1.249 134 F CB -0.669 38.340 39.000 0.015 0.000 0.995 134 F HN 0.184 nan 8.300 nan 0.000 0.480 135 N N 0.529 119.476 118.700 0.411 0.000 2.188 135 N HA -0.131 4.556 4.740 -0.087 0.000 0.184 135 N C 1.986 177.575 175.510 0.131 0.000 1.018 135 N CA 1.510 54.733 53.050 0.287 0.000 0.858 135 N CB -0.513 38.155 38.487 0.302 0.000 0.989 135 N HN 0.354 nan 8.380 nan 0.000 0.426 136 L N -0.092 121.215 121.223 0.140 0.000 2.072 136 L HA -0.117 4.170 4.340 -0.087 0.000 0.205 136 L C 2.122 179.109 176.870 0.195 0.000 1.079 136 L CA 1.008 55.924 54.840 0.127 0.000 0.752 136 L CB -0.645 41.436 42.059 0.037 0.000 0.906 136 L HN 0.334 nan 8.230 nan 0.000 0.436 137 H N -0.070 119.121 119.070 0.202 0.000 2.352 137 H HA -0.192 4.317 4.556 -0.078 0.000 0.299 137 H C 2.205 177.314 175.328 -0.366 0.000 1.097 137 H CA 1.826 57.942 56.048 0.114 0.000 1.311 137 H CB -0.102 29.785 29.762 0.208 0.000 1.377 137 H HN 0.176 nan 8.280 nan 0.000 0.504 138 L N 0.682 121.540 121.223 -0.607 0.000 2.013 138 L HA -0.182 4.105 4.340 -0.087 0.000 0.212 138 L C 2.891 179.505 176.870 -0.426 0.000 1.073 138 L CA 1.701 55.897 54.840 -1.073 0.000 0.753 138 L CB -1.267 40.380 42.059 -0.688 0.000 0.890 138 L HN 0.302 nan 8.230 nan 0.000 0.432 139 C N -0.482 118.732 119.300 -0.145 0.000 2.432 139 C HA -0.235 4.173 4.460 -0.087 0.000 0.277 139 C C 2.873 177.854 174.990 -0.015 0.000 1.249 139 C CA 1.169 60.172 59.018 -0.025 0.000 1.725 139 C CB -1.225 26.553 27.740 0.064 0.000 2.028 139 C HN 0.759 nan 8.230 nan 0.000 0.477 140 H N -2.108 116.882 119.070 -0.134 0.000 2.352 140 H HA -0.225 4.277 4.556 -0.089 0.000 0.299 140 H C 2.184 177.385 175.328 -0.211 0.000 1.097 140 H CA 2.366 58.270 56.048 -0.240 0.000 1.311 140 H CB -0.514 28.861 29.762 -0.645 0.000 1.377 140 H HN 0.705 nan 8.280 nan 0.000 0.504 141 Y N 1.331 121.418 120.300 -0.355 0.000 2.145 141 Y HA -0.226 4.276 4.550 -0.081 0.000 0.286 141 Y C 2.549 178.301 175.900 -0.247 0.000 1.145 141 Y CA 1.549 59.450 58.100 -0.331 0.000 1.148 141 Y CB -0.547 37.685 38.460 -0.379 0.000 0.981 141 Y HN 0.123 nan 8.280 nan 0.000 0.507 142 L N -0.048 121.071 121.223 -0.173 0.000 2.042 142 L HA -0.294 3.994 4.340 -0.087 0.000 0.210 142 L C 2.515 179.261 176.870 -0.207 0.000 1.076 142 L CA 1.759 56.493 54.840 -0.176 0.000 0.749 142 L CB -0.726 41.298 42.059 -0.057 0.000 0.893 142 L HN 0.348 nan 8.230 nan 0.000 0.432 143 Q N -0.194 119.499 119.800 -0.179 0.000 2.061 143 Q HA -0.225 4.063 4.340 -0.087 0.000 0.204 143 Q C 2.358 178.229 176.000 -0.215 0.000 0.984 143 Q CA 1.598 57.308 55.803 -0.156 0.000 0.846 143 Q CB -0.156 28.524 28.738 -0.097 0.000 0.902 143 Q HN 0.465 nan 8.270 nan 0.000 0.421 144 R N 0.186 120.490 120.500 -0.327 0.000 2.092 144 R HA -0.095 4.193 4.340 -0.087 0.000 0.231 144 R C 2.212 178.327 176.300 -0.308 0.000 1.119 144 R CA 0.867 56.770 56.100 -0.329 0.000 0.970 144 R CB -0.016 30.032 30.300 -0.420 0.000 0.864 144 R HN 0.235 nan 8.270 nan 0.000 0.440 145 Q N 0.270 119.826 119.800 -0.407 0.000 2.364 145 Q HA 0.001 4.289 4.340 -0.087 0.000 0.207 145 Q C 0.021 175.902 176.000 -0.198 0.000 0.970 145 Q CA 0.903 56.499 55.803 -0.344 0.000 0.888 145 Q CB 0.187 28.650 28.738 -0.458 0.000 0.951 145 Q HN 0.343 nan 8.270 nan 0.000 0.469 146 N N 0.834 119.432 118.700 -0.171 0.000 2.765 146 N HA 0.232 4.920 4.740 -0.087 0.000 0.277 146 N C -2.727 172.727 175.510 -0.093 0.000 1.750 146 N CA -1.188 51.796 53.050 -0.110 0.000 0.827 146 N CB 1.477 39.910 38.487 -0.090 0.000 1.200 146 N HN -0.027 nan 8.380 nan 0.000 0.494 147 P HA 0.020 nan 4.420 nan 0.000 0.262 147 P C 1.096 178.365 177.300 -0.052 0.000 1.182 147 P CA 0.974 64.032 63.100 -0.070 0.000 0.761 147 P CB 0.447 32.109 31.700 -0.062 0.000 0.795 148 G N 2.231 111.004 108.800 -0.044 0.000 2.184 148 G HA2 -0.303 3.604 3.960 -0.087 0.000 0.264 148 G HA3 -0.303 3.604 3.960 -0.087 0.000 0.264 148 G C 0.110 174.988 174.900 -0.036 0.000 0.975 148 G CA 0.130 45.209 45.100 -0.034 0.000 0.642 148 G HN 0.599 nan 8.290 nan 0.000 0.536 149 M N 1.663 121.236 119.600 -0.046 0.000 2.101 149 M HA 0.488 4.916 4.480 -0.087 0.000 0.340 149 M C -2.324 173.942 176.300 -0.058 0.000 1.057 149 M CA -2.024 53.248 55.300 -0.047 0.000 0.984 149 M CB 1.204 33.776 32.600 -0.046 0.000 1.560 149 M HN -0.087 nan 8.290 nan 0.000 0.435 150 P HA 0.041 nan 4.420 nan 0.000 0.264 150 P C -1.287 175.950 177.300 -0.106 0.000 1.193 150 P CA -0.216 62.828 63.100 -0.095 0.000 0.763 150 P CB 0.316 31.941 31.700 -0.126 0.000 0.810 151 C N 5.606 124.846 119.300 -0.101 0.000 2.547 151 C HA 0.431 4.839 4.460 -0.087 0.000 0.327 151 C C -0.358 174.583 174.990 -0.082 0.000 1.076 151 C CA -0.552 58.417 59.018 -0.083 0.000 1.390 151 C CB -0.317 27.393 27.740 -0.049 0.000 1.918 151 C HN 0.582 nan 8.230 nan 0.000 0.438 152 R N 3.655 124.063 120.500 -0.152 0.000 2.589 152 R HA 0.624 4.912 4.340 -0.087 0.000 0.293 152 R C -1.026 175.313 176.300 0.065 0.000 0.963 152 R CA -0.749 55.270 56.100 -0.135 0.000 0.905 152 R CB 1.998 31.907 30.300 -0.652 0.000 1.144 152 R HN 0.664 nan 8.270 nan 0.000 0.459 153 L N 3.464 124.811 121.223 0.207 0.000 2.257 153 L HA 0.352 4.640 4.340 -0.087 0.000 0.290 153 L C -1.168 175.975 176.870 0.456 0.000 1.044 153 L CA -0.335 54.670 54.840 0.274 0.000 0.810 153 L CB 0.404 42.578 42.059 0.191 0.000 1.193 153 L HN 0.473 nan 8.230 nan 0.000 0.425 154 F N 6.640 126.776 119.950 0.309 0.000 2.334 154 F HA 0.405 4.880 4.527 -0.087 0.000 0.367 154 F C -0.785 175.199 175.800 0.305 0.000 1.115 154 F CA -1.010 57.214 58.000 0.373 0.000 1.116 154 F CB 1.155 40.417 39.000 0.438 0.000 1.230 154 F HN 0.359 nan 8.300 nan 0.000 0.484 155 L N 8.402 129.536 121.223 -0.149 0.000 2.283 155 L HA 0.261 4.548 4.340 -0.087 0.000 0.287 155 L C -1.766 174.844 176.870 -0.433 0.000 1.073 155 L CA -0.189 54.543 54.840 -0.179 0.000 0.822 155 L CB -0.009 42.005 42.059 -0.075 0.000 1.186 155 L HN 0.577 nan 8.230 nan 0.000 0.436 156 Y N 4.510 124.569 120.300 -0.403 0.000 2.805 156 Y HA 0.434 4.932 4.550 -0.087 0.000 0.339 156 Y C -0.380 175.432 175.900 -0.147 0.000 1.012 156 Y CA -1.074 56.821 58.100 -0.341 0.000 1.262 156 Y CB 0.446 38.783 38.460 -0.205 0.000 1.100 156 Y HN 0.675 nan 8.280 nan 0.000 0.559 157 E N 5.909 126.169 120.200 0.100 0.000 2.289 157 E HA 0.267 4.565 4.350 -0.087 0.000 0.278 157 E C -2.383 174.319 176.600 0.170 0.000 1.032 157 E CA -1.897 54.556 56.400 0.088 0.000 0.854 157 E CB 0.546 30.254 29.700 0.015 0.000 1.046 157 E HN 0.427 nan 8.360 nan 0.000 0.409 158 P HA -0.050 nan 4.420 nan 0.000 0.267 158 P C -0.152 177.239 177.300 0.153 0.000 1.209 158 P CA 0.173 63.380 63.100 0.178 0.000 0.763 158 P CB 1.024 32.733 31.700 0.015 0.000 0.816 159 A N 4.358 127.293 122.820 0.191 0.000 1.873 159 A HA 0.075 4.343 4.320 -0.087 0.000 0.215 159 A C 1.504 179.144 177.584 0.092 0.000 1.186 159 A CA 1.570 53.672 52.037 0.110 0.000 0.616 159 A CB -1.352 17.705 19.000 0.094 0.000 0.823 159 A HN 0.604 nan 8.150 nan 0.000 0.442 160 G N -1.837 107.038 108.800 0.126 0.000 2.527 160 G HA2 0.265 4.173 3.960 -0.087 0.000 0.279 160 G HA3 0.265 4.173 3.960 -0.087 0.000 0.279 160 G C 0.898 175.840 174.900 0.070 0.000 1.374 160 G CA 0.597 45.752 45.100 0.092 0.000 1.053 160 G HN 0.223 nan 8.290 nan 0.000 0.539 161 T N 0.064 114.647 114.554 0.049 0.000 2.851 161 T HA 0.075 4.373 4.350 -0.087 0.000 0.262 161 T C 0.779 175.499 174.700 0.033 0.000 1.043 161 T CA 1.063 63.181 62.100 0.029 0.000 1.140 161 T CB -0.063 68.812 68.868 0.011 0.000 0.872 161 T HN 0.476 nan 8.240 nan 0.000 0.446 162 E N 2.146 122.380 120.200 0.056 0.000 2.171 162 E HA 0.339 4.637 4.350 -0.087 0.000 0.271 162 E C -0.273 176.373 176.600 0.077 0.000 0.916 162 E CA -0.473 55.958 56.400 0.052 0.000 0.774 162 E CB 1.527 31.254 29.700 0.045 0.000 1.128 162 E HN 0.308 nan 8.360 nan 0.000 0.403 163 T N -0.500 114.038 114.554 -0.027 0.000 2.900 163 T HA 0.155 4.453 4.350 -0.087 0.000 0.307 163 T C 0.429 175.079 174.700 -0.084 0.000 1.065 163 T CA -0.226 61.755 62.100 -0.199 0.000 1.105 163 T CB 0.133 68.873 68.868 -0.213 0.000 0.979 163 T HN 0.542 nan 8.240 nan 0.000 0.544 164 F N -1.523 118.429 119.950 0.004 0.000 2.915 164 F HA 0.414 4.890 4.527 -0.085 0.000 0.347 164 F C 0.478 176.283 175.800 0.007 0.000 1.104 164 F CA -0.858 57.159 58.000 0.028 0.000 1.126 164 F CB -0.653 38.373 39.000 0.043 0.000 1.145 164 F HN 0.693 nan 8.300 nan 0.000 0.541 165 S N 0.068 115.724 115.700 -0.072 0.000 2.646 165 S HA 0.481 4.898 4.470 -0.087 0.000 0.276 165 S C 0.969 175.567 174.600 -0.003 0.000 1.222 165 S CA -0.131 58.081 58.200 0.021 0.000 1.014 165 S CB 1.918 65.031 63.200 -0.145 0.000 0.991 165 S HN -0.009 nan 8.310 nan 0.000 0.533 166 V N 1.985 121.910 119.914 0.018 0.000 2.332 166 V HA -0.209 3.859 4.120 -0.087 0.000 0.248 166 V C 2.757 178.821 176.094 -0.051 0.000 1.055 166 V CA 2.584 64.874 62.300 -0.017 0.000 1.038 166 V CB -1.385 30.428 31.823 -0.016 0.000 0.651 166 V HN 1.057 nan 8.190 nan 0.000 0.450 167 E N 1.340 121.506 120.200 -0.057 0.000 2.208 167 E HA -0.164 4.134 4.350 -0.087 0.000 0.193 167 E C 1.935 178.457 176.600 -0.130 0.000 0.988 167 E CA 1.369 57.704 56.400 -0.109 0.000 0.828 167 E CB -0.806 28.820 29.700 -0.123 0.000 0.763 167 E HN 0.652 nan 8.360 nan 0.000 0.478 168 S N 0.394 116.021 115.700 -0.121 0.000 2.500 168 S HA -0.065 4.352 4.470 -0.087 0.000 0.239 168 S C 1.878 176.430 174.600 -0.080 0.000 0.989 168 S CA 0.677 58.806 58.200 -0.118 0.000 0.951 168 S CB -0.692 62.418 63.200 -0.150 0.000 0.759 168 S HN 0.348 nan 8.310 nan 0.000 0.523 169 I N 1.432 121.961 120.570 -0.069 0.000 2.315 169 I HA -0.083 4.035 4.170 -0.087 0.000 0.248 169 I C 1.240 177.335 176.117 -0.036 0.000 1.117 169 I CA 0.400 61.671 61.300 -0.048 0.000 1.404 169 I CB -0.381 37.586 38.000 -0.056 0.000 1.071 169 I HN 0.257 nan 8.210 nan 0.000 0.419 170 S N 0.303 115.973 115.700 -0.049 0.000 2.645 170 S HA 0.130 4.548 4.470 -0.087 0.000 0.266 170 S C 1.148 175.733 174.600 -0.025 0.000 1.258 170 S CA -0.652 57.542 58.200 -0.009 0.000 0.990 170 S CB 1.215 64.409 63.200 -0.011 0.000 0.967 170 S HN 0.128 nan 8.310 nan 0.000 0.556 171 K N 0.511 120.912 120.400 0.001 0.000 2.063 171 K HA -0.078 4.189 4.320 -0.087 0.000 0.208 171 K C 0.599 177.176 176.600 -0.039 0.000 1.048 171 K CA 1.251 57.529 56.287 -0.014 0.000 0.928 171 K CB -0.091 32.405 32.500 -0.007 0.000 0.713 171 K HN 0.407 nan 8.250 nan 0.000 0.442 172 N N -1.313 117.350 118.700 -0.062 0.000 2.732 172 N HA 0.456 5.144 4.740 -0.087 0.000 0.259 172 N C -1.330 173.955 175.510 -0.376 0.000 1.402 172 N CA -0.041 52.946 53.050 -0.105 0.000 0.829 172 N CB 2.196 40.685 38.487 0.004 0.000 1.495 172 N HN 0.109 nan 8.380 nan 0.000 0.511 173 G N -0.038 108.426 108.800 -0.560 0.000 2.349 173 G HA2 0.520 4.428 3.960 -0.087 0.000 0.294 173 G HA3 0.520 4.428 3.960 -0.087 0.000 0.294 173 G C -1.937 172.664 174.900 -0.498 0.000 1.380 173 G CA -0.437 44.015 45.100 -1.080 0.000 0.811 173 G HN 0.647 nan 8.290 nan 0.000 0.519 174 I N -1.396 118.969 120.570 -0.342 0.000 2.984 174 I HA 0.526 4.644 4.170 -0.087 0.000 0.303 174 I C -1.061 175.105 176.117 0.081 0.000 1.381 174 I CA -0.728 60.585 61.300 0.022 0.000 0.988 174 I CB 2.112 40.272 38.000 0.266 0.000 1.307 174 I HN 0.738 nan 8.210 nan 0.000 0.460 175 C N 4.971 124.354 119.300 0.139 0.000 2.329 175 C HA 0.593 5.001 4.460 -0.087 0.000 0.329 175 C C -0.375 174.763 174.990 0.246 0.000 1.275 175 C CA -0.496 58.643 59.018 0.202 0.000 1.726 175 C CB 0.858 28.676 27.740 0.130 0.000 2.291 175 C HN 0.453 nan 8.230 nan 0.000 0.514 176 L N 4.421 125.809 121.223 0.275 0.000 2.262 176 L HA 0.726 5.013 4.340 -0.087 0.000 0.288 176 L C 0.091 177.129 176.870 0.280 0.000 1.035 176 L CA 0.052 55.041 54.840 0.248 0.000 0.820 176 L CB 0.392 42.582 42.059 0.219 0.000 1.204 176 L HN 0.779 nan 8.230 nan 0.000 0.424 177 A N 6.703 129.684 122.820 0.269 0.000 2.318 177 A HA 0.870 5.138 4.320 -0.087 0.000 0.324 177 A C -0.702 177.005 177.584 0.203 0.000 1.170 177 A CA -0.574 51.641 52.037 0.296 0.000 0.810 177 A CB 0.851 20.077 19.000 0.376 0.000 1.198 177 A HN 0.759 nan 8.150 nan 0.000 0.484 178 M N 2.110 121.820 119.600 0.184 0.000 2.327 178 M HA 0.604 5.032 4.480 -0.087 0.000 0.298 178 M C 0.101 176.465 176.300 0.107 0.000 1.065 178 M CA -0.162 55.209 55.300 0.118 0.000 0.916 178 M CB 2.768 35.428 32.600 0.100 0.000 1.630 178 M HN 0.896 nan 8.290 nan 0.000 0.442 179 G N 2.239 111.078 108.800 0.065 0.000 2.682 179 G HA2 0.852 4.760 3.960 -0.087 0.000 0.290 179 G HA3 0.852 4.760 3.960 -0.087 0.000 0.290 179 G C -3.416 171.497 174.900 0.021 0.000 1.425 179 G CA -1.099 44.031 45.100 0.051 0.000 0.807 179 G HN 0.347 nan 8.290 nan 0.000 0.482 180 P HA 0.385 nan 4.420 nan 0.000 0.288 180 P C -1.198 176.122 177.300 0.034 0.000 1.267 180 P CA -0.349 62.766 63.100 0.025 0.000 0.815 180 P CB 2.089 33.795 31.700 0.010 0.000 0.989 181 Q N 2.883 122.710 119.800 0.046 0.000 2.268 181 Q HA 0.422 4.710 4.340 -0.087 0.000 0.266 181 Q C -2.819 173.206 176.000 0.042 0.000 1.006 181 Q CA -2.215 53.615 55.803 0.045 0.000 0.824 181 Q CB 2.225 31.000 28.738 0.061 0.000 1.306 181 Q HN 0.241 nan 8.270 nan 0.000 0.424 182 P HA -0.041 nan 4.420 nan 0.000 0.266 182 P C -0.977 176.338 177.300 0.025 0.000 1.195 182 P CA 0.170 63.282 63.100 0.019 0.000 0.768 182 P CB 0.529 32.233 31.700 0.007 0.000 0.838 183 Q N 1.184 120.994 119.800 0.018 0.000 2.369 183 Q HA 0.243 4.531 4.340 -0.087 0.000 0.295 183 Q C 1.468 177.477 176.000 0.016 0.000 1.075 183 Q CA 1.123 56.938 55.803 0.020 0.000 0.941 183 Q CB -0.253 28.485 28.738 0.001 0.000 1.260 183 Q HN 0.833 nan 8.270 nan 0.000 0.417 184 G N 0.669 109.488 108.800 0.031 0.000 2.175 184 G HA2 -0.266 3.641 3.960 -0.087 0.000 0.265 184 G HA3 -0.266 3.641 3.960 -0.087 0.000 0.265 184 G C -0.065 174.852 174.900 0.029 0.000 0.979 184 G CA 0.231 45.350 45.100 0.031 0.000 0.663 184 G HN 0.434 nan 8.290 nan 0.000 0.533 185 V N 0.706 120.637 119.914 0.028 0.000 2.495 185 V HA 0.688 4.756 4.120 -0.087 0.000 0.298 185 V C -0.044 176.061 176.094 0.018 0.000 1.031 185 V CA -0.911 61.395 62.300 0.010 0.000 0.871 185 V CB 1.799 33.623 31.823 0.001 0.000 0.988 185 V HN 0.367 nan 8.190 nan 0.000 0.432 186 L N 6.550 127.759 121.223 -0.023 0.000 2.276 186 L HA 0.556 4.844 4.340 -0.087 0.000 0.286 186 L C 0.170 177.004 176.870 -0.061 0.000 1.024 186 L CA 0.050 54.864 54.840 -0.043 0.000 0.826 186 L CB 0.790 42.749 42.059 -0.166 0.000 1.211 186 L HN 0.559 nan 8.230 nan 0.000 0.422 187 R N 3.719 124.216 120.500 -0.005 0.000 2.297 187 R HA 0.500 4.788 4.340 -0.087 0.000 0.308 187 R C 1.121 177.431 176.300 0.018 0.000 1.029 187 R CA 0.177 56.275 56.100 -0.004 0.000 0.929 187 R CB 1.373 31.684 30.300 0.019 0.000 1.046 187 R HN 0.862 nan 8.270 nan 0.000 0.461 188 A N 3.105 125.917 122.820 -0.012 0.000 1.908 188 A HA -0.258 4.010 4.320 -0.087 0.000 0.218 188 A C 1.543 179.180 177.584 0.088 0.000 1.181 188 A CA 2.054 54.101 52.037 0.017 0.000 0.627 188 A CB -0.429 18.559 19.000 -0.021 0.000 0.818 188 A HN 0.907 nan 8.150 nan 0.000 0.445 189 D N 0.565 120.996 120.400 0.052 0.000 2.097 189 D HA -0.183 4.405 4.640 -0.087 0.000 0.195 189 D C 1.752 178.091 176.300 0.065 0.000 0.989 189 D CA 1.576 55.606 54.000 0.049 0.000 0.827 189 D CB -0.905 39.910 40.800 0.025 0.000 0.966 189 D HN 0.462 nan 8.370 nan 0.000 0.456 190 L N -1.189 120.080 121.223 0.076 0.000 2.093 190 L HA -0.028 4.259 4.340 -0.087 0.000 0.208 190 L C 2.532 179.466 176.870 0.107 0.000 1.085 190 L CA 0.783 55.671 54.840 0.081 0.000 0.755 190 L CB -0.523 41.586 42.059 0.083 0.000 0.904 190 L HN -0.056 nan 8.230 nan 0.000 0.435 191 F N 0.720 120.661 119.950 -0.016 0.000 2.069 191 F HA -0.269 4.207 4.527 -0.085 0.000 0.298 191 F C 2.640 178.421 175.800 -0.032 0.000 1.113 191 F CA 1.968 59.946 58.000 -0.036 0.000 1.214 191 F CB -0.239 38.716 39.000 -0.075 0.000 0.978 191 F HN -0.084 nan 8.300 nan 0.000 0.474 192 S N 0.040 115.778 115.700 0.063 0.000 2.368 192 S HA -0.198 4.220 4.470 -0.087 0.000 0.225 192 S C 2.068 176.630 174.600 -0.062 0.000 1.030 192 S CA 1.338 59.518 58.200 -0.034 0.000 0.999 192 S CB -0.390 62.842 63.200 0.054 0.000 0.844 192 S HN 0.383 nan 8.310 nan 0.000 0.459 193 R N 0.813 121.302 120.500 -0.017 0.000 2.066 193 R HA 0.028 4.315 4.340 -0.087 0.000 0.232 193 R C 2.456 178.750 176.300 -0.009 0.000 1.131 193 R CA 1.451 57.548 56.100 -0.006 0.000 0.955 193 R CB -0.300 30.007 30.300 0.011 0.000 0.851 193 R HN 0.409 nan 8.270 nan 0.000 0.432 194 M N 0.196 119.781 119.600 -0.024 0.000 2.117 194 M HA -0.217 4.211 4.480 -0.087 0.000 0.262 194 M C 2.377 178.678 176.300 0.003 0.000 1.065 194 M CA 1.729 57.030 55.300 0.002 0.000 1.114 194 M CB -0.140 32.460 32.600 -0.000 0.000 1.361 194 M HN 0.109 nan 8.290 nan 0.000 0.408 195 R N 0.015 120.439 120.500 -0.128 0.000 2.091 195 R HA -0.151 4.137 4.340 -0.087 0.000 0.238 195 R C 1.981 178.320 176.300 0.065 0.000 1.136 195 R CA 1.742 57.806 56.100 -0.060 0.000 0.959 195 R CB -0.356 29.750 30.300 -0.322 0.000 0.856 195 R HN 0.523 nan 8.270 nan 0.000 0.437 196 A N 0.707 123.540 122.820 0.021 0.000 1.929 196 A HA -0.047 4.221 4.320 -0.087 0.000 0.216 196 A C 2.152 179.776 177.584 0.066 0.000 1.176 196 A CA 0.837 52.900 52.037 0.044 0.000 0.628 196 A CB -0.344 18.669 19.000 0.021 0.000 0.816 196 A HN 0.320 nan 8.150 nan 0.000 0.444 197 L N -0.545 120.718 121.223 0.066 0.000 2.093 197 L HA -0.143 4.145 4.340 -0.087 0.000 0.208 197 L C 2.487 179.430 176.870 0.122 0.000 1.085 197 L CA 0.860 55.749 54.840 0.083 0.000 0.755 197 L CB -0.558 41.545 42.059 0.074 0.000 0.904 197 L HN 0.227 nan 8.230 nan 0.000 0.435 198 V N 0.219 120.222 119.914 0.148 0.000 2.295 198 V HA -0.323 3.745 4.120 -0.087 0.000 0.246 198 V C 2.805 178.966 176.094 0.112 0.000 1.049 198 V CA 1.868 64.265 62.300 0.162 0.000 1.024 198 V CB -0.922 31.047 31.823 0.244 0.000 0.648 198 V HN 0.493 nan 8.190 nan 0.000 0.447 199 A N -0.523 122.360 122.820 0.105 0.000 1.892 199 A HA -0.254 4.014 4.320 -0.087 0.000 0.218 199 A C 2.491 180.144 177.584 0.114 0.000 1.188 199 A CA 2.504 54.588 52.037 0.079 0.000 0.631 199 A CB -0.792 18.256 19.000 0.080 0.000 0.822 199 A HN 0.507 nan 8.150 nan 0.000 0.447 200 S N -0.514 115.272 115.700 0.143 0.000 2.383 200 S HA -0.060 4.358 4.470 -0.087 0.000 0.227 200 S C 1.775 176.543 174.600 0.281 0.000 1.026 200 S CA 1.289 59.627 58.200 0.230 0.000 0.981 200 S CB -0.451 62.865 63.200 0.193 0.000 0.818 200 S HN 0.534 nan 8.310 nan 0.000 0.472 201 I N 1.380 122.071 120.570 0.202 0.000 2.226 201 I HA -0.174 3.944 4.170 -0.087 0.000 0.245 201 I C 1.910 178.144 176.117 0.195 0.000 1.100 201 I CA 1.051 62.460 61.300 0.181 0.000 1.374 201 I CB -0.318 37.781 38.000 0.166 0.000 1.057 201 I HN 0.245 nan 8.210 nan 0.000 0.413 202 L N 0.025 121.361 121.223 0.188 0.000 2.141 202 L HA -0.207 4.081 4.340 -0.087 0.000 0.209 202 L C 2.066 179.077 176.870 0.236 0.000 1.094 202 L CA 1.044 56.037 54.840 0.256 0.000 0.763 202 L CB -0.759 41.380 42.059 0.133 0.000 0.908 202 L HN 0.242 nan 8.230 nan 0.000 0.437 203 D N 0.014 120.511 120.400 0.162 0.000 2.123 203 D HA -0.225 4.363 4.640 -0.087 0.000 0.196 203 D C 1.880 178.199 176.300 0.033 0.000 0.992 203 D CA 1.225 55.299 54.000 0.124 0.000 0.833 203 D CB -0.208 40.702 40.800 0.184 0.000 0.954 203 D HN 0.205 nan 8.370 nan 0.000 0.455 204 F N 1.277 121.095 119.950 -0.221 0.000 2.102 204 F HA -0.108 4.378 4.527 -0.070 0.000 0.298 204 F C 2.152 177.822 175.800 -0.217 0.000 1.105 204 F CA 1.083 58.781 58.000 -0.505 0.000 1.239 204 F CB -0.312 38.306 39.000 -0.636 0.000 0.991 204 F HN -0.123 nan 8.300 nan 0.000 0.474 205 I N 0.189 120.705 120.570 -0.091 0.000 2.208 205 I HA -0.275 3.843 4.170 -0.087 0.000 0.245 205 I C 2.379 178.474 176.117 -0.038 0.000 1.097 205 I CA 1.733 62.948 61.300 -0.141 0.000 1.363 205 I CB -0.577 37.279 38.000 -0.240 0.000 1.051 205 I HN 0.194 nan 8.210 nan 0.000 0.413 206 E N 1.681 121.982 120.200 0.168 0.000 2.051 206 E HA -0.203 4.095 4.350 -0.087 0.000 0.192 206 E C 2.149 178.754 176.600 0.008 0.000 0.991 206 E CA 1.552 58.074 56.400 0.204 0.000 0.799 206 E CB -0.370 29.447 29.700 0.195 0.000 0.748 206 E HN 0.411 nan 8.360 nan 0.000 0.449 207 L N -0.323 120.840 121.223 -0.099 0.000 2.042 207 L HA -0.134 4.154 4.340 -0.087 0.000 0.210 207 L C 2.407 179.161 176.870 -0.193 0.000 1.076 207 L CA 1.427 56.172 54.840 -0.159 0.000 0.749 207 L CB -0.562 41.361 42.059 -0.227 0.000 0.893 207 L HN 0.212 nan 8.230 nan 0.000 0.432 208 F N 1.434 121.113 119.950 -0.452 0.000 2.095 208 F HA -0.260 4.250 4.527 -0.028 0.000 0.298 208 F C 2.359 178.032 175.800 -0.212 0.000 1.104 208 F CA 1.781 59.550 58.000 -0.385 0.000 1.232 208 F CB -0.297 38.440 39.000 -0.439 0.000 0.987 208 F HN 0.116 nan 8.300 nan 0.000 0.475 209 N N 0.406 119.055 118.700 -0.085 0.000 2.223 209 N HA -0.178 4.510 4.740 -0.087 0.000 0.185 209 N C 1.656 177.070 175.510 -0.159 0.000 1.016 209 N CA 1.368 54.343 53.050 -0.124 0.000 0.863 209 N CB -0.515 37.968 38.487 -0.007 0.000 0.983 209 N HN 0.543 nan 8.380 nan 0.000 0.429 210 Q N -0.839 118.881 119.800 -0.132 0.000 2.435 210 Q HA 0.128 4.416 4.340 -0.087 0.000 0.207 210 Q C 0.543 176.451 176.000 -0.154 0.000 0.956 210 Q CA 0.595 56.331 55.803 -0.113 0.000 0.917 210 Q CB 0.291 28.984 28.738 -0.075 0.000 0.997 210 Q HN 0.470 nan 8.270 nan 0.000 0.497 211 G N 1.332 109.987 108.800 -0.241 0.000 2.134 211 G HA2 -0.271 3.636 3.960 -0.087 0.000 0.209 211 G HA3 -0.271 3.636 3.960 -0.087 0.000 0.209 211 G C -0.004 174.773 174.900 -0.205 0.000 0.993 211 G CA 0.060 45.009 45.100 -0.252 0.000 0.669 211 G HN 0.326 nan 8.290 nan 0.000 0.519 212 M N 1.796 121.279 119.600 -0.196 0.000 2.252 212 M HA 0.310 4.738 4.480 -0.087 0.000 0.348 212 M C -0.395 175.830 176.300 -0.125 0.000 1.334 212 M CA 0.000 55.220 55.300 -0.133 0.000 1.071 212 M CB 0.228 32.757 32.600 -0.118 0.000 1.763 212 M HN 0.119 nan 8.290 nan 0.000 0.452 213 D N 6.415 126.771 120.400 -0.073 0.000 2.390 213 D HA 0.230 4.818 4.640 -0.087 0.000 0.249 213 D C -0.720 175.571 176.300 -0.015 0.000 1.144 213 D CA 0.392 54.366 54.000 -0.043 0.000 0.880 213 D CB 0.588 41.379 40.800 -0.014 0.000 1.182 213 D HN 0.584 nan 8.370 nan 0.000 0.451 214 L N 4.689 125.895 121.223 -0.028 0.000 2.301 214 L HA 0.315 4.603 4.340 -0.087 0.000 0.278 214 L C -2.286 174.668 176.870 0.141 0.000 1.022 214 L CA -1.974 52.865 54.840 -0.001 0.000 0.854 214 L CB 1.360 43.242 42.059 -0.296 0.000 1.226 214 L HN -0.003 nan 8.230 nan 0.000 0.429 215 P HA 0.043 nan 4.420 nan 0.000 0.269 215 P C -0.115 177.441 177.300 0.426 0.000 1.209 215 P CA -0.157 63.093 63.100 0.250 0.000 0.776 215 P CB 0.695 32.512 31.700 0.195 0.000 0.876 216 A N 3.096 126.101 122.820 0.308 0.000 2.466 216 A HA 0.511 4.779 4.320 -0.087 0.000 0.238 216 A C -0.113 177.633 177.584 0.269 0.000 1.074 216 A CA 0.489 52.680 52.037 0.256 0.000 0.774 216 A CB -0.792 18.272 19.000 0.107 0.000 1.015 216 A HN 0.585 nan 8.150 nan 0.000 0.498 217 F N -1.529 118.375 119.950 -0.077 0.000 2.741 217 F HA 0.709 5.182 4.527 -0.090 0.000 0.313 217 F C -0.874 174.812 175.800 -0.189 0.000 1.153 217 F CA -1.050 56.862 58.000 -0.146 0.000 0.931 217 F CB 0.980 39.812 39.000 -0.281 0.000 1.335 217 F HN 0.558 nan 8.300 nan 0.000 0.460 218 E N 2.424 122.531 120.200 -0.154 0.000 2.221 218 E HA 0.722 5.020 4.350 -0.087 0.000 0.268 218 E C -0.969 175.578 176.600 -0.088 0.000 0.933 218 E CA -1.162 55.093 56.400 -0.242 0.000 0.809 218 E CB 2.701 32.330 29.700 -0.118 0.000 1.190 218 E HN 0.789 nan 8.360 nan 0.000 0.406 219 M N -0.309 119.203 119.600 -0.146 0.000 2.534 219 M HA 0.467 4.895 4.480 -0.087 0.000 0.280 219 M C -1.940 174.310 176.300 -0.082 0.000 1.217 219 M CA -1.015 54.273 55.300 -0.020 0.000 0.893 219 M CB 2.210 34.888 32.600 0.129 0.000 1.730 219 M HN 0.068 nan 8.290 nan 0.000 0.483 220 D N 3.545 123.899 120.400 -0.076 0.000 2.308 220 D HA 0.685 5.272 4.640 -0.087 0.000 0.251 220 D C -0.262 175.932 176.300 -0.177 0.000 1.127 220 D CA 0.057 53.954 54.000 -0.172 0.000 0.876 220 D CB 1.272 41.941 40.800 -0.218 0.000 1.176 220 D HN 0.708 nan 8.370 nan 0.000 0.446 221 I N -1.897 118.529 120.570 -0.240 0.000 3.206 221 I HA 0.573 4.691 4.170 -0.087 0.000 0.313 221 I C -1.318 174.608 176.117 -0.318 0.000 1.103 221 I CA -1.129 60.088 61.300 -0.138 0.000 0.985 221 I CB 1.800 39.794 38.000 -0.010 0.000 1.240 221 I HN 0.041 nan 8.210 nan 0.000 0.464 222 Y N 1.467 121.858 120.300 0.152 0.000 2.328 222 Y HA 0.556 5.054 4.550 -0.087 0.000 0.333 222 Y C -0.146 175.868 175.900 0.190 0.000 0.958 222 Y CA -0.527 57.714 58.100 0.235 0.000 1.167 222 Y CB 1.393 40.145 38.460 0.485 0.000 1.151 222 Y HN 0.470 nan 8.280 nan 0.000 0.470 223 R N 2.790 123.398 120.500 0.181 0.000 2.338 223 R HA 0.328 4.616 4.340 -0.087 0.000 0.317 223 R C -0.569 175.749 176.300 0.030 0.000 0.968 223 R CA -0.813 55.295 56.100 0.014 0.000 0.849 223 R CB 0.661 30.952 30.300 -0.014 0.000 1.128 223 R HN 0.728 nan 8.270 nan 0.000 0.448 224 N N 3.717 122.311 118.700 -0.177 0.000 2.454 224 N HA -0.035 4.652 4.740 -0.087 0.000 0.260 224 N C 0.360 175.846 175.510 -0.039 0.000 1.218 224 N CA 0.349 53.341 53.050 -0.097 0.000 0.904 224 N CB 0.663 38.878 38.487 -0.453 0.000 1.065 224 N HN 0.664 nan 8.380 nan 0.000 0.462 225 L N 1.893 123.143 121.223 0.044 0.000 2.575 225 L HA 0.451 4.738 4.340 -0.087 0.000 0.228 225 L C 1.197 178.073 176.870 0.010 0.000 1.075 225 L CA 0.243 55.105 54.840 0.036 0.000 0.867 225 L CB -0.292 41.819 42.059 0.086 0.000 1.097 225 L HN 0.804 nan 8.230 nan 0.000 0.485 226 G N -0.263 108.535 108.800 -0.004 0.000 2.361 226 G HA2 0.071 3.979 3.960 -0.087 0.000 0.331 226 G HA3 0.071 3.979 3.960 -0.087 0.000 0.331 226 G C -1.142 173.738 174.900 -0.032 0.000 1.324 226 G CA -0.249 44.836 45.100 -0.025 0.000 0.984 226 G HN 0.045 nan 8.290 nan 0.000 0.586 227 S N -1.621 114.036 115.700 -0.073 0.000 2.621 227 S HA 0.844 5.261 4.470 -0.087 0.000 0.302 227 S C -0.517 173.942 174.600 -0.235 0.000 1.093 227 S CA -0.708 57.403 58.200 -0.148 0.000 1.017 227 S CB 2.158 65.284 63.200 -0.122 0.000 1.077 227 S HN 1.484 nan 8.310 nan 0.000 0.517 228 V N 1.998 121.616 119.914 -0.493 0.000 2.495 228 V HA 0.441 4.509 4.120 -0.087 0.000 0.298 228 V C -0.327 175.530 176.094 -0.394 0.000 1.031 228 V CA -0.676 61.327 62.300 -0.495 0.000 0.871 228 V CB 1.573 32.868 31.823 -0.879 0.000 0.988 228 V HN 1.017 nan 8.190 nan 0.000 0.432 229 D N 2.220 122.511 120.400 -0.181 0.000 2.312 229 D HA 0.370 4.957 4.640 -0.087 0.000 0.248 229 D C -0.175 175.976 176.300 -0.248 0.000 1.086 229 D CA -0.291 53.633 54.000 -0.128 0.000 0.948 229 D CB 0.854 41.665 40.800 0.018 0.000 1.162 229 D HN 0.225 nan 8.370 nan 0.000 0.446 230 F N 1.228 121.013 119.950 -0.275 0.000 2.589 230 F HA 0.179 4.654 4.527 -0.087 0.000 0.352 230 F C -1.309 174.143 175.800 -0.581 0.000 1.168 230 F CA -0.996 56.670 58.000 -0.557 0.000 1.353 230 F CB -0.038 38.718 39.000 -0.407 0.000 1.116 230 F HN 0.199 nan 8.300 nan 0.000 0.608 231 P HA 0.207 nan 4.420 nan 0.000 0.271 231 P C -0.912 176.272 177.300 -0.193 0.000 1.216 231 P CA -0.068 62.805 63.100 -0.378 0.000 0.771 231 P CB 0.609 32.064 31.700 -0.407 0.000 0.864 232 R N 0.404 120.842 120.500 -0.103 0.000 2.837 232 R HA 0.566 4.854 4.340 -0.087 0.000 0.271 232 R C 0.384 176.669 176.300 -0.025 0.000 0.993 232 R CA -0.780 55.293 56.100 -0.046 0.000 0.931 232 R CB 1.482 31.788 30.300 0.010 0.000 1.206 232 R HN 0.430 nan 8.270 nan 0.000 0.474 233 T N -1.639 112.915 114.554 -0.000 0.000 2.754 233 T HA 0.215 4.513 4.350 -0.087 0.000 0.286 233 T C 1.415 176.126 174.700 0.017 0.000 0.997 233 T CA -0.102 62.006 62.100 0.013 0.000 0.982 233 T CB 0.974 69.860 68.868 0.031 0.000 1.027 233 T HN 0.639 nan 8.240 nan 0.000 0.529 234 A N 0.208 123.038 122.820 0.017 0.000 2.024 234 A HA -0.059 4.208 4.320 -0.087 0.000 0.220 234 A C 1.758 179.356 177.584 0.022 0.000 1.164 234 A CA 1.570 53.617 52.037 0.016 0.000 0.643 234 A CB -0.922 18.086 19.000 0.013 0.000 0.806 234 A HN 0.841 nan 8.150 nan 0.000 0.451 235 D N -1.375 119.041 120.400 0.027 0.000 2.340 235 D HA 0.279 4.867 4.640 -0.087 0.000 0.220 235 D C 1.380 177.708 176.300 0.047 0.000 1.039 235 D CA 1.041 55.060 54.000 0.033 0.000 0.866 235 D CB -0.055 40.763 40.800 0.030 0.000 0.913 235 D HN 0.563 nan 8.370 nan 0.000 0.523 236 G N 1.142 109.974 108.800 0.053 0.000 2.148 236 G HA2 -0.239 3.669 3.960 -0.087 0.000 0.254 236 G HA3 -0.239 3.669 3.960 -0.087 0.000 0.254 236 G C -0.268 174.666 174.900 0.058 0.000 0.981 236 G CA -0.025 45.126 45.100 0.084 0.000 0.670 236 G HN 0.273 nan 8.290 nan 0.000 0.528 237 D N 0.299 120.724 120.400 0.041 0.000 2.304 237 D HA 0.373 4.961 4.640 -0.087 0.000 0.247 237 D C 1.373 177.691 176.300 0.030 0.000 1.089 237 D CA -0.484 53.538 54.000 0.037 0.000 0.910 237 D CB 1.057 41.889 40.800 0.053 0.000 1.199 237 D HN 0.221 nan 8.370 nan 0.000 0.426 238 L N 0.978 122.218 121.223 0.029 0.000 2.559 238 L HA -0.006 4.282 4.340 -0.087 0.000 0.282 238 L C 1.237 178.121 176.870 0.024 0.000 1.232 238 L CA 0.031 54.869 54.840 -0.002 0.000 0.885 238 L CB 0.320 42.413 42.059 0.057 0.000 1.131 238 L HN 0.536 nan 8.230 nan 0.000 0.498 239 A N 2.573 125.274 122.820 -0.198 0.000 2.390 239 A HA 0.571 4.839 4.320 -0.087 0.000 0.232 239 A C 0.689 177.690 177.584 -0.972 0.000 1.233 239 A CA 0.554 52.401 52.037 -0.317 0.000 0.907 239 A CB 0.321 19.225 19.000 -0.159 0.000 0.967 239 A HN 0.891 nan 8.150 nan 0.000 0.512 240 G N -2.316 105.819 108.800 -1.108 0.000 2.340 240 G HA2 0.473 4.381 3.960 -0.087 0.000 0.299 240 G HA3 0.473 4.381 3.960 -0.087 0.000 0.299 240 G C -0.881 173.800 174.900 -0.365 0.000 1.291 240 G CA 0.437 44.849 45.100 -1.147 0.000 0.841 240 G HN 0.423 nan 8.290 nan 0.000 0.500 241 T N -1.809 112.754 114.554 0.015 0.000 2.696 241 T HA 0.556 4.853 4.350 -0.087 0.000 0.291 241 T C -0.439 174.567 174.700 0.511 0.000 1.095 241 T CA -0.130 62.185 62.100 0.357 0.000 1.026 241 T CB 1.341 70.440 68.868 0.385 0.000 1.390 241 T HN 0.920 nan 8.240 nan 0.000 0.513 242 V N 3.512 123.751 119.914 0.541 0.000 2.617 242 V HA 0.120 4.188 4.120 -0.087 0.000 0.304 242 V C 0.957 177.201 176.094 0.249 0.000 1.040 242 V CA -0.016 62.514 62.300 0.383 0.000 1.149 242 V CB -0.105 31.861 31.823 0.240 0.000 0.914 242 V HN 0.763 nan 8.190 nan 0.000 0.487 243 H N 7.816 126.925 119.070 0.064 0.000 2.815 243 H HA 0.094 4.597 4.556 -0.087 0.000 0.350 243 H C -1.654 173.694 175.328 0.033 0.000 1.080 243 H CA -1.549 54.525 56.048 0.042 0.000 1.433 243 H CB 1.756 31.496 29.762 -0.036 0.000 1.432 243 H HN 0.380 nan 8.280 nan 0.000 0.592 244 P HA -0.145 nan 4.420 nan 0.000 0.217 244 P C 1.009 178.411 177.300 0.169 0.000 1.148 244 P CA 1.550 64.657 63.100 0.012 0.000 0.828 244 P CB 0.197 31.843 31.700 -0.089 0.000 0.783 245 Q N -1.720 118.290 119.800 0.349 0.000 2.378 245 Q HA -0.036 4.252 4.340 -0.087 0.000 0.205 245 Q C 1.782 177.807 176.000 0.042 0.000 0.954 245 Q CA 0.565 56.465 55.803 0.162 0.000 0.901 245 Q CB -0.337 28.441 28.738 0.067 0.000 0.981 245 Q HN 0.216 nan 8.270 nan 0.000 0.483 246 L N 0.129 121.396 121.223 0.073 0.000 2.316 246 L HA 0.077 4.365 4.340 -0.087 0.000 0.207 246 L C 0.614 177.532 176.870 0.081 0.000 1.070 246 L CA 0.676 55.490 54.840 -0.044 0.000 0.820 246 L CB 0.032 41.937 42.059 -0.256 0.000 0.992 246 L HN -0.012 nan 8.230 nan 0.000 0.466 247 Q N 1.212 121.067 119.800 0.092 0.000 2.308 247 Q HA -0.045 4.242 4.340 -0.087 0.000 0.313 247 Q C 0.023 176.002 176.000 -0.035 0.000 1.075 247 Q CA 1.348 57.179 55.803 0.047 0.000 0.995 247 Q CB -0.155 28.622 28.738 0.065 0.000 1.107 247 Q HN 0.460 nan 8.270 nan 0.000 0.380 248 D N 2.517 122.853 120.400 -0.106 0.000 3.077 248 D HA -0.219 4.368 4.640 -0.087 0.000 0.212 248 D C -0.728 175.352 176.300 -0.366 0.000 1.125 248 D CA 1.374 55.238 54.000 -0.226 0.000 0.970 248 D CB -1.458 39.181 40.800 -0.269 0.000 1.110 248 D HN 0.826 nan 8.370 nan 0.000 0.419 249 H N 0.293 119.308 119.070 -0.092 0.000 2.490 249 H HA 0.276 4.779 4.556 -0.087 0.000 0.285 249 H C -0.490 174.759 175.328 -0.131 0.000 1.127 249 H CA -0.602 55.388 56.048 -0.096 0.000 0.993 249 H CB 0.111 29.805 29.762 -0.112 0.000 1.653 249 H HN 0.023 nan 8.280 nan 0.000 0.557 250 D N -0.021 120.327 120.400 -0.086 0.000 2.506 250 D HA -0.061 4.527 4.640 -0.087 0.000 0.234 250 D C 0.235 176.507 176.300 -0.047 0.000 1.143 250 D CA 0.676 54.548 54.000 -0.214 0.000 0.871 250 D CB 0.263 40.888 40.800 -0.292 0.000 1.190 250 D HN 0.273 nan 8.370 nan 0.000 0.459 251 F N -1.297 118.551 119.950 -0.169 0.000 2.748 251 F HA -0.266 4.209 4.527 -0.087 0.000 0.370 251 F C 0.752 176.625 175.800 0.122 0.000 0.620 251 F CA 0.728 58.634 58.000 -0.157 0.000 1.233 251 F CB -1.655 37.122 39.000 -0.372 0.000 1.708 251 F HN 0.385 nan 8.300 nan 0.000 0.298 252 E N 1.612 121.919 120.200 0.178 0.000 2.283 252 E HA 0.336 4.634 4.350 -0.087 0.000 0.271 252 E C -2.249 174.318 176.600 -0.054 0.000 1.031 252 E CA -1.998 54.487 56.400 0.142 0.000 0.868 252 E CB 0.607 30.352 29.700 0.075 0.000 1.094 252 E HN -0.193 nan 8.360 nan 0.000 0.401 253 P HA -0.008 nan 4.420 nan 0.000 0.268 253 P C -1.050 175.995 177.300 -0.426 0.000 1.204 253 P CA -0.061 62.702 63.100 -0.562 0.000 0.768 253 P CB 0.336 31.859 31.700 -0.294 0.000 0.842 254 L N 4.707 125.625 121.223 -0.508 0.000 2.325 254 L HA 0.476 4.764 4.340 -0.087 0.000 0.281 254 L C -0.358 176.326 176.870 -0.311 0.000 1.004 254 L CA -0.384 54.200 54.840 -0.426 0.000 0.823 254 L CB 1.067 42.779 42.059 -0.578 0.000 1.236 254 L HN 0.257 nan 8.230 nan 0.000 0.415 255 R N 4.898 125.298 120.500 -0.168 0.000 2.664 255 R HA 0.597 4.885 4.340 -0.087 0.000 0.286 255 R C -2.479 173.894 176.300 0.122 0.000 0.967 255 R CA -2.019 54.066 56.100 -0.025 0.000 0.933 255 R CB 0.802 31.069 30.300 -0.054 0.000 1.146 255 R HN 0.437 nan 8.270 nan 0.000 0.468 256 P HA -0.081 nan 4.420 nan 0.000 0.264 256 P C 0.673 177.993 177.300 0.034 0.000 1.183 256 P CA 1.227 64.396 63.100 0.115 0.000 0.763 256 P CB 0.558 32.257 31.700 -0.001 0.000 0.807 257 G N 1.564 110.369 108.800 0.008 0.000 2.268 257 G HA2 -0.229 3.679 3.960 -0.087 0.000 0.240 257 G HA3 -0.229 3.679 3.960 -0.087 0.000 0.240 257 G C 0.060 174.939 174.900 -0.034 0.000 1.010 257 G CA -0.270 44.819 45.100 -0.019 0.000 0.618 257 G HN 0.562 nan 8.290 nan 0.000 0.516 258 E N 2.512 122.694 120.200 -0.030 0.000 2.366 258 E HA 0.380 4.678 4.350 -0.087 0.000 0.266 258 E C -2.255 174.254 176.600 -0.152 0.000 1.051 258 E CA -1.514 54.822 56.400 -0.107 0.000 0.884 258 E CB 1.158 30.775 29.700 -0.138 0.000 1.006 258 E HN 0.241 nan 8.360 nan 0.000 0.417 259 P HA 0.032 nan 4.420 nan 0.000 0.276 259 P C 0.124 177.169 177.300 -0.426 0.000 1.235 259 P CA 0.359 63.209 63.100 -0.417 0.000 0.772 259 P CB 0.539 31.717 31.700 -0.871 0.000 0.871 260 I N -1.566 118.806 120.570 -0.329 0.000 4.312 260 I HA 0.364 4.482 4.170 -0.087 0.000 0.324 260 I C -0.377 175.364 176.117 -0.627 0.000 1.298 260 I CA 0.033 61.022 61.300 -0.520 0.000 1.231 260 I CB 0.218 37.844 38.000 -0.622 0.000 1.152 260 I HN -0.077 nan 8.210 nan 0.000 0.421 261 F N 1.833 121.866 119.950 0.138 0.000 2.588 261 F HA 0.653 5.128 4.527 -0.087 0.000 0.314 261 F C -0.318 175.619 175.800 0.228 0.000 1.069 261 F CA -1.025 57.075 58.000 0.166 0.000 0.931 261 F CB 1.631 40.687 39.000 0.092 0.000 1.260 261 F HN -0.259 nan 8.300 nan 0.000 0.465 262 K N 2.695 123.306 120.400 0.352 0.000 2.339 262 K HA 0.596 4.864 4.320 -0.087 0.000 0.264 262 K C -1.355 175.289 176.600 0.073 0.000 0.986 262 K CA -0.185 56.213 56.287 0.185 0.000 0.866 262 K CB 0.580 33.091 32.500 0.017 0.000 1.103 262 K HN 0.650 nan 8.250 nan 0.000 0.441 263 L N 4.969 126.212 121.223 0.034 0.000 2.436 263 L HA 0.230 4.517 4.340 -0.087 0.000 0.265 263 L C 0.715 177.573 176.870 -0.021 0.000 1.168 263 L CA -0.561 54.212 54.840 -0.111 0.000 0.815 263 L CB 0.242 42.275 42.059 -0.045 0.000 1.109 263 L HN 0.677 nan 8.230 nan 0.000 0.462 264 F N -0.094 119.888 119.950 0.054 0.000 2.269 264 F HA -0.182 4.293 4.527 -0.087 0.000 0.301 264 F C 2.685 178.505 175.800 0.034 0.000 1.082 264 F CA 1.082 59.105 58.000 0.039 0.000 1.360 264 F CB -1.080 37.937 39.000 0.028 0.000 1.041 264 F HN 0.629 nan 8.300 nan 0.000 0.512 265 S N -0.822 114.983 115.700 0.175 0.000 2.515 265 S HA 0.257 4.675 4.470 -0.087 0.000 0.231 265 S C 1.967 176.623 174.600 0.093 0.000 0.987 265 S CA 0.704 58.972 58.200 0.115 0.000 0.936 265 S CB -0.346 62.901 63.200 0.078 0.000 0.766 265 S HN 0.608 nan 8.310 nan 0.000 0.528 266 G N 0.530 109.389 108.800 0.099 0.000 2.213 266 G HA2 -0.212 3.696 3.960 -0.087 0.000 0.226 266 G HA3 -0.212 3.696 3.960 -0.087 0.000 0.226 266 G C -0.226 174.722 174.900 0.079 0.000 0.992 266 G CA -0.057 45.094 45.100 0.085 0.000 0.632 266 G HN 0.626 nan 8.290 nan 0.000 0.511 267 E N 1.116 121.361 120.200 0.074 0.000 2.390 267 E HA 0.456 4.754 4.350 -0.087 0.000 0.261 267 E C -0.787 175.879 176.600 0.109 0.000 1.076 267 E CA -0.282 56.164 56.400 0.077 0.000 0.905 267 E CB 0.694 30.430 29.700 0.060 0.000 0.984 267 E HN 0.212 nan 8.360 nan 0.000 0.427 268 D N 0.866 121.337 120.400 0.118 0.000 2.175 268 D HA 0.266 4.854 4.640 -0.087 0.000 0.248 268 D C -0.866 175.505 176.300 0.119 0.000 1.047 268 D CA -0.446 53.649 54.000 0.158 0.000 0.883 268 D CB 1.762 42.640 40.800 0.130 0.000 1.180 268 D HN 0.014 nan 8.370 nan 0.000 0.438 269 V N 2.973 122.983 119.914 0.159 0.000 2.435 269 V HA 0.377 4.444 4.120 -0.087 0.000 0.290 269 V C 0.261 176.402 176.094 0.079 0.000 1.030 269 V CA -0.750 61.642 62.300 0.153 0.000 0.881 269 V CB 1.299 33.302 31.823 0.300 0.000 0.983 269 V HN 0.301 nan 8.190 nan 0.000 0.445 270 L N 3.808 125.062 121.223 0.051 0.000 2.334 270 L HA 0.491 4.779 4.340 -0.087 0.000 0.275 270 L C -0.431 176.481 176.870 0.069 0.000 1.036 270 L CA -0.935 53.912 54.840 0.013 0.000 0.807 270 L CB 1.106 43.160 42.059 -0.009 0.000 1.231 270 L HN 0.585 nan 8.230 nan 0.000 0.438 271 Y N 1.641 121.897 120.300 -0.074 0.000 2.632 271 Y HA -0.053 4.445 4.550 -0.087 0.000 0.329 271 Y C 0.756 176.644 175.900 -0.021 0.000 1.174 271 Y CA 0.134 58.211 58.100 -0.039 0.000 1.469 271 Y CB 0.456 38.872 38.460 -0.073 0.000 1.242 271 Y HN 0.589 nan 8.280 nan 0.000 0.540 272 E N 3.708 123.595 120.200 -0.523 0.000 2.499 272 E HA 0.192 4.490 4.350 -0.087 0.000 0.199 272 E C 0.707 176.938 176.600 -0.615 0.000 1.016 272 E CA -0.167 55.973 56.400 -0.434 0.000 0.933 272 E CB 0.309 29.888 29.700 -0.202 0.000 1.050 272 E HN 0.883 nan 8.360 nan 0.000 0.462 273 G N 0.629 108.631 108.800 -1.330 0.000 2.634 273 G HA2 -0.058 3.850 3.960 -0.087 0.000 0.255 273 G HA3 -0.058 3.850 3.960 -0.087 0.000 0.255 273 G C 0.322 175.030 174.900 -0.320 0.000 1.205 273 G CA -0.337 44.298 45.100 -0.775 0.000 0.884 273 G HN 0.009 nan 8.290 nan 0.000 0.549 274 D N -0.892 119.442 120.400 -0.111 0.000 2.305 274 D HA 0.081 4.669 4.640 -0.087 0.000 0.206 274 D C 0.907 177.218 176.300 0.019 0.000 0.974 274 D CA 0.846 54.821 54.000 -0.042 0.000 0.871 274 D CB 0.432 41.219 40.800 -0.020 0.000 0.947 274 D HN 0.216 nan 8.370 nan 0.000 0.516 275 S N -0.343 115.407 115.700 0.083 0.000 2.634 275 S HA 0.454 4.872 4.470 -0.087 0.000 0.296 275 S C 0.111 174.807 174.600 0.160 0.000 1.104 275 S CA -0.739 57.525 58.200 0.107 0.000 0.920 275 S CB 2.332 65.591 63.200 0.099 0.000 1.111 275 S HN -0.031 nan 8.310 nan 0.000 0.493 276 I N 2.617 123.236 120.570 0.081 0.000 2.598 276 I HA 0.162 4.280 4.170 -0.087 0.000 0.284 276 I C 0.143 176.239 176.117 -0.034 0.000 1.140 276 I CA 0.026 61.317 61.300 -0.014 0.000 1.420 276 I CB 0.247 38.213 38.000 -0.057 0.000 1.387 276 I HN 0.420 nan 8.210 nan 0.000 0.553 277 V N 4.627 124.432 119.914 -0.182 0.000 3.155 277 V HA 0.524 4.591 4.120 -0.087 0.000 0.313 277 V C -1.399 174.470 176.094 -0.374 0.000 1.162 277 V CA -0.827 61.416 62.300 -0.096 0.000 1.048 277 V CB 2.009 33.818 31.823 -0.024 0.000 1.092 277 V HN 0.452 nan 8.190 nan 0.000 0.447 278 Y N 0.863 121.181 120.300 0.029 0.000 2.447 278 Y HA 0.627 5.125 4.550 -0.086 0.000 0.325 278 Y C -2.639 173.196 175.900 -0.108 0.000 0.976 278 Y CA -2.540 55.569 58.100 0.015 0.000 1.280 278 Y CB 1.669 40.278 38.460 0.249 0.000 1.104 278 Y HN 0.463 nan 8.280 nan 0.000 0.486 279 P HA 0.168 nan 4.420 nan 0.000 0.271 279 P C -0.743 176.336 177.300 -0.369 0.000 1.216 279 P CA 0.043 63.007 63.100 -0.226 0.000 0.771 279 P CB 1.197 32.576 31.700 -0.535 0.000 0.864 280 V N 4.528 124.249 119.914 -0.322 0.000 2.876 280 V HA 0.415 4.483 4.120 -0.087 0.000 0.312 280 V C -0.327 175.649 176.094 -0.197 0.000 1.085 280 V CA -0.602 61.310 62.300 -0.647 0.000 0.945 280 V CB 1.066 32.262 31.823 -1.045 0.000 1.017 280 V HN 0.442 nan 8.190 nan 0.000 0.428 281 F N 1.947 121.743 119.950 -0.258 0.000 2.985 281 F HA -0.182 4.292 4.527 -0.088 0.000 0.303 281 F C 0.438 176.259 175.800 0.034 0.000 0.976 281 F CA 0.123 58.084 58.000 -0.066 0.000 1.013 281 F CB -1.302 37.740 39.000 0.070 0.000 1.060 281 F HN 0.304 nan 8.300 nan 0.000 0.780 282 I N 1.421 122.032 120.570 0.069 0.000 2.505 282 I HA 0.026 4.144 4.170 -0.087 0.000 0.287 282 I C 1.281 177.482 176.117 0.140 0.000 1.104 282 I CA 0.358 61.710 61.300 0.087 0.000 1.387 282 I CB 0.249 38.209 38.000 -0.066 0.000 1.404 282 I HN 0.507 nan 8.210 nan 0.000 0.528 283 N N 3.951 122.780 118.700 0.216 0.000 2.746 283 N HA -0.182 4.506 4.740 -0.087 0.000 0.250 283 N C -0.224 175.485 175.510 0.331 0.000 1.055 283 N CA 0.077 53.327 53.050 0.333 0.000 0.699 283 N CB -0.258 38.416 38.487 0.310 0.000 0.919 283 N HN 0.648 nan 8.380 nan 0.000 0.548 284 E N 0.537 120.913 120.200 0.293 0.000 2.194 284 E HA 0.522 4.820 4.350 -0.087 0.000 0.284 284 E C 1.005 177.776 176.600 0.286 0.000 1.035 284 E CA 0.352 56.836 56.400 0.140 0.000 0.836 284 E CB 1.039 30.587 29.700 -0.254 0.000 1.070 284 E HN 0.324 nan 8.360 nan 0.000 0.401 285 A N 5.008 127.937 122.820 0.182 0.000 1.903 285 A HA -0.232 4.036 4.320 -0.087 0.000 0.219 285 A C 2.060 179.732 177.584 0.146 0.000 1.191 285 A CA 2.252 54.348 52.037 0.098 0.000 0.638 285 A CB -1.024 17.953 19.000 -0.037 0.000 0.823 285 A HN 0.797 nan 8.150 nan 0.000 0.451 286 A N -2.420 120.449 122.820 0.081 0.000 2.168 286 A HA 0.073 4.340 4.320 -0.087 0.000 0.215 286 A C 1.751 179.563 177.584 0.379 0.000 1.152 286 A CA 1.085 53.198 52.037 0.127 0.000 0.716 286 A CB -0.485 18.517 19.000 0.004 0.000 0.794 286 A HN 0.578 nan 8.150 nan 0.000 0.465 287 Y N -2.355 118.084 120.300 0.231 0.000 2.462 287 Y HA 0.102 4.600 4.550 -0.087 0.000 0.261 287 Y C 1.646 177.704 175.900 0.265 0.000 1.146 287 Y CA -0.875 57.351 58.100 0.210 0.000 1.283 287 Y CB -0.909 37.655 38.460 0.174 0.000 1.090 287 Y HN 0.411 nan 8.280 nan 0.000 0.526 288 Y N 1.420 121.881 120.300 0.269 0.000 2.081 288 Y HA -0.313 4.185 4.550 -0.087 0.000 0.280 288 Y C 2.491 178.372 175.900 -0.032 0.000 1.163 288 Y CA 2.132 60.281 58.100 0.081 0.000 1.135 288 Y CB -0.675 37.721 38.460 -0.105 0.000 0.970 288 Y HN 0.335 nan 8.280 nan 0.000 0.498 289 E N 0.252 120.560 120.200 0.181 0.000 2.268 289 E HA -0.160 4.138 4.350 -0.087 0.000 0.195 289 E C 1.317 178.006 176.600 0.148 0.000 0.995 289 E CA 1.230 57.689 56.400 0.098 0.000 0.836 289 E CB -0.360 29.422 29.700 0.137 0.000 0.763 289 E HN 0.396 nan 8.360 nan 0.000 0.491 290 K N 0.131 120.629 120.400 0.164 0.000 2.444 290 K HA 0.041 4.308 4.320 -0.087 0.000 0.193 290 K C -0.380 176.342 176.600 0.204 0.000 1.024 290 K CA 0.198 56.568 56.287 0.138 0.000 1.077 290 K CB -0.079 32.416 32.500 -0.008 0.000 0.833 290 K HN 0.253 nan 8.250 nan 0.000 0.517 291 H N -0.672 118.449 119.070 0.084 0.000 2.770 291 H HA -0.126 4.377 4.556 -0.087 0.000 0.309 291 H C -1.018 174.326 175.328 0.026 0.000 1.206 291 H CA 0.414 56.508 56.048 0.075 0.000 1.147 291 H CB -1.869 27.907 29.762 0.024 0.000 1.422 291 H HN -0.061 nan 8.280 nan 0.000 0.420 292 V N 0.266 120.247 119.914 0.111 0.000 2.409 292 V HA 0.413 4.481 4.120 -0.087 0.000 0.290 292 V C 0.916 176.988 176.094 -0.035 0.000 1.017 292 V CA 0.409 62.705 62.300 -0.006 0.000 0.841 292 V CB 1.610 33.384 31.823 -0.081 0.000 1.003 292 V HN 0.478 nan 8.190 nan 0.000 0.426 293 A N 5.341 127.919 122.820 -0.404 0.000 1.984 293 A HA 0.517 4.785 4.320 -0.087 0.000 0.214 293 A C 0.471 178.046 177.584 -0.016 0.000 1.173 293 A CA 1.104 52.706 52.037 -0.724 0.000 0.673 293 A CB 0.144 18.590 19.000 -0.923 0.000 0.830 293 A HN 1.094 nan 8.150 nan 0.000 0.453 294 F N -3.817 116.085 119.950 -0.081 0.000 2.744 294 F HA 0.640 5.115 4.527 -0.087 0.000 0.311 294 F C -1.380 174.434 175.800 0.024 0.000 1.144 294 F CA -1.648 56.351 58.000 -0.001 0.000 0.938 294 F CB 0.564 39.509 39.000 -0.091 0.000 1.292 294 F HN -0.134 nan 8.300 nan 0.000 0.444 295 L N 2.529 123.891 121.223 0.231 0.000 2.334 295 L HA 0.523 4.811 4.340 -0.087 0.000 0.277 295 L C -0.259 176.752 176.870 0.234 0.000 1.075 295 L CA -0.864 54.070 54.840 0.156 0.000 0.804 295 L CB 1.551 43.748 42.059 0.230 0.000 1.174 295 L HN 0.618 nan 8.230 nan 0.000 0.438 296 K N 1.921 122.427 120.400 0.176 0.000 2.172 296 K HA 0.442 4.710 4.320 -0.087 0.000 0.276 296 K C -0.340 176.394 176.600 0.222 0.000 1.013 296 K CA -0.366 56.039 56.287 0.198 0.000 0.913 296 K CB 1.608 34.203 32.500 0.159 0.000 1.055 296 K HN 0.703 nan 8.250 nan 0.000 0.461 297 S N 1.028 116.891 115.700 0.273 0.000 2.570 297 S HA 0.334 4.752 4.470 -0.087 0.000 0.286 297 S C -0.936 173.881 174.600 0.363 0.000 1.099 297 S CA -1.109 57.306 58.200 0.357 0.000 0.913 297 S CB 1.493 65.027 63.200 0.557 0.000 1.085 297 S HN 0.620 nan 8.310 nan 0.000 0.480 298 E N 1.052 121.414 120.200 0.270 0.000 2.175 298 E HA 0.398 4.695 4.350 -0.087 0.000 0.278 298 E C -0.795 175.850 176.600 0.075 0.000 0.969 298 E CA -0.965 55.567 56.400 0.221 0.000 0.796 298 E CB 1.195 30.972 29.700 0.127 0.000 1.104 298 E HN 0.630 nan 8.360 nan 0.000 0.395 299 K N 5.091 125.427 120.400 -0.107 0.000 2.276 299 K HA 0.274 4.542 4.320 -0.087 0.000 0.285 299 K C -0.435 175.985 176.600 -0.300 0.000 1.062 299 K CA -0.481 55.496 56.287 -0.516 0.000 0.918 299 K CB 0.395 32.280 32.500 -1.025 0.000 1.055 299 K HN 0.711 nan 8.250 nan 0.000 0.477 300 I N 0.714 121.113 120.570 -0.285 0.000 2.647 300 I HA 0.484 4.602 4.170 -0.087 0.000 0.295 300 I C -1.033 174.977 176.117 -0.178 0.000 1.078 300 I CA -1.283 59.914 61.300 -0.171 0.000 1.048 300 I CB 2.060 39.998 38.000 -0.104 0.000 1.239 300 I HN 0.527 nan 8.210 nan 0.000 0.421 301 R N 4.926 125.345 120.500 -0.135 0.000 2.221 301 R HA 0.651 4.938 4.340 -0.087 0.000 0.327 301 R C -0.825 175.401 176.300 -0.124 0.000 1.033 301 R CA -0.456 55.568 56.100 -0.127 0.000 0.887 301 R CB 1.241 31.482 30.300 -0.099 0.000 1.057 301 R HN 0.718 nan 8.270 nan 0.000 0.455 302 V N 0.630 120.454 119.914 -0.151 0.000 2.919 302 V HA 0.607 4.674 4.120 -0.087 0.000 0.316 302 V C -0.341 175.610 176.094 -0.238 0.000 1.077 302 V CA -0.779 61.421 62.300 -0.166 0.000 0.977 302 V CB 2.096 33.825 31.823 -0.156 0.000 1.039 302 V HN 0.651 nan 8.190 nan 0.000 0.441 303 T N 2.740 117.160 114.554 -0.222 0.000 2.749 303 T HA 0.595 4.892 4.350 -0.087 0.000 0.287 303 T C -0.307 174.194 174.700 -0.332 0.000 0.970 303 T CA -0.234 61.704 62.100 -0.269 0.000 0.980 303 T CB 1.187 69.958 68.868 -0.162 0.000 0.924 303 T HN 0.700 nan 8.240 nan 0.000 0.456 304 V N 7.184 126.761 119.914 -0.562 0.000 2.347 304 V HA 0.329 4.397 4.120 -0.087 0.000 0.280 304 V C -2.110 173.813 176.094 -0.284 0.000 1.021 304 V CA -2.219 59.742 62.300 -0.564 0.000 0.847 304 V CB 1.024 32.124 31.823 -1.204 0.000 0.990 304 V HN 0.680 nan 8.190 nan 0.000 0.444 305 P HA 0.212 nan 4.420 nan 0.000 0.271 305 P C -0.265 177.186 177.300 0.251 0.000 1.233 305 P CA -0.071 63.069 63.100 0.066 0.000 0.789 305 P CB 0.550 32.294 31.700 0.074 0.000 0.951 306 A N 2.106 125.056 122.820 0.216 0.000 2.407 306 A HA 0.378 4.645 4.320 -0.087 0.000 0.248 306 A C -0.252 177.437 177.584 0.176 0.000 1.082 306 A CA -0.267 51.919 52.037 0.249 0.000 0.785 306 A CB -0.476 18.615 19.000 0.152 0.000 1.020 306 A HN 0.505 nan 8.150 nan 0.000 0.489 307 L N 3.125 124.383 121.223 0.057 0.000 2.301 307 L HA 0.386 4.673 4.340 -0.087 0.000 0.278 307 L C -0.787 176.082 176.870 -0.001 0.000 1.022 307 L CA 0.007 54.868 54.840 0.036 0.000 0.854 307 L CB 0.473 42.553 42.059 0.036 0.000 1.226 307 L HN 0.577 nan 8.230 nan 0.000 0.429 308 L N 2.370 123.597 121.223 0.007 0.000 2.330 308 L HA 0.505 4.793 4.340 -0.087 0.000 0.271 308 L C 1.348 178.181 176.870 -0.062 0.000 1.013 308 L CA -0.695 54.130 54.840 -0.025 0.000 0.816 308 L CB 2.165 44.223 42.059 -0.002 0.000 1.287 308 L HN 0.547 nan 8.230 nan 0.000 0.435 309 R N 1.381 121.824 120.500 -0.093 0.000 2.081 309 R HA 0.059 4.347 4.340 -0.087 0.000 0.235 309 R C 0.006 176.261 176.300 -0.075 0.000 1.131 309 R CA 1.215 57.244 56.100 -0.119 0.000 0.960 309 R CB 0.200 30.425 30.300 -0.124 0.000 0.856 309 R HN 0.513 nan 8.270 nan 0.000 0.436 310 L N -0.434 120.760 121.223 -0.049 0.000 2.333 310 L HA 0.347 4.635 4.340 -0.087 0.000 0.263 310 L C 0.037 176.898 176.870 -0.015 0.000 1.014 310 L CA -1.044 53.777 54.840 -0.032 0.000 0.820 310 L CB 2.203 44.244 42.059 -0.030 0.000 1.352 310 L HN 0.004 nan 8.230 nan 0.000 0.421 311 T N 0.000 114.548 114.554 -0.009 0.000 3.816 311 T HA 0.000 4.298 4.350 -0.087 0.000 0.228 311 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 311 T CB 0.000 68.869 68.868 0.001 0.000 0.612 311 T HN 0.000 nan 8.240 nan 0.000 0.658