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 1nzu_1_A DATA FIRST_RESID 3 DATA SEQUENCE LNIKTMIPGV PQIDAESYIL IDYNSGKVLA EQNADVRRDP ASLTKMMTSY DATA SEQUENCE VIGQAMKAGK FKETDLVTIG NDAWATXXXX XXGSSLMFLK PGMQVPVSQL DATA SEQUENCE IRGINLQSGN DACVAMADFA AGSQDAFVGL MNSYVNALGL KNTHFQTVHG DATA SEQUENCE LDADGQYSSA RDMALIGQAL IRDVPNEYSI YKEKEFTFNG IRQLNRNGLL DATA SEQUENCE WDNSLNVDGI KTGHTDKAGY NLVASATEGQ MRLISAVMGG RTFKGREAES DATA SEQUENCE KKLLTWGFRF FETVNPLKVG KEFASEPVWF GDSDRASLGV DKDVYLTIPR DATA SEQUENCE GRMKDLKASY VLNSSELHAP LQKNQVVGTI NFQLDGKTIE QRPLVVLQEI DATA SEQUENCE PEG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.874 176.870 0.007 0.000 1.165 3 L CA 0.000 54.844 54.840 0.007 0.000 0.813 3 L CB 0.000 42.063 42.059 0.007 0.000 0.961 4 N N 1.039 119.743 118.700 0.006 0.000 2.104 4 N HA -0.133 4.561 4.740 -0.075 0.000 0.190 4 N C 1.747 177.259 175.510 0.004 0.000 1.024 4 N CA 2.254 55.307 53.050 0.005 0.000 0.853 4 N CB 0.018 38.508 38.487 0.005 0.000 1.008 4 N HN 0.417 nan 8.380 nan 0.000 0.424 5 I N 1.699 122.272 120.570 0.006 0.000 2.493 5 I HA -0.141 3.983 4.170 -0.075 0.000 0.254 5 I C 2.056 178.176 176.117 0.004 0.000 1.160 5 I CA 1.220 62.525 61.300 0.008 0.000 1.445 5 I CB -0.005 38.004 38.000 0.014 0.000 1.086 5 I HN -0.091 nan 8.210 nan 0.000 0.433 6 K N -0.099 120.303 120.400 0.004 0.000 2.031 6 K HA -0.012 4.263 4.320 -0.075 0.000 0.205 6 K C 1.935 178.535 176.600 -0.001 0.000 1.049 6 K CA 1.817 58.105 56.287 0.002 0.000 0.939 6 K CB -0.564 31.939 32.500 0.005 0.000 0.717 6 K HN 0.509 nan 8.250 nan 0.000 0.438 7 T N -0.868 113.687 114.554 0.001 0.000 3.129 7 T HA 0.101 4.406 4.350 -0.075 0.000 0.251 7 T C 1.082 175.780 174.700 -0.004 0.000 1.117 7 T CA -0.215 61.887 62.100 0.003 0.000 1.034 7 T CB -0.223 68.650 68.868 0.009 0.000 0.968 7 T HN 0.078 nan 8.240 nan 0.000 0.526 8 M N 1.972 121.563 119.600 -0.014 0.000 2.234 8 M HA 0.145 4.580 4.480 -0.075 0.000 0.326 8 M C -1.007 175.265 176.300 -0.047 0.000 1.077 8 M CA 0.475 55.757 55.300 -0.029 0.000 1.052 8 M CB 0.188 32.766 32.600 -0.037 0.000 1.607 8 M HN -0.000 nan 8.290 nan 0.000 0.445 9 I N 6.759 127.305 120.570 -0.040 0.000 2.354 9 I HA 0.405 4.530 4.170 -0.075 0.000 0.286 9 I C -1.978 174.095 176.117 -0.072 0.000 1.007 9 I CA -2.403 58.880 61.300 -0.029 0.000 1.167 9 I CB 0.657 38.672 38.000 0.025 0.000 1.320 9 I HN 0.590 nan 8.210 nan 0.000 0.458 10 P HA 0.212 nan 4.420 nan 0.000 0.271 10 P C 0.314 177.616 177.300 0.003 0.000 1.216 10 P CA -0.196 62.706 63.100 -0.329 0.000 0.771 10 P CB 0.592 31.762 31.700 -0.884 0.000 0.864 11 G N 1.570 110.365 108.800 -0.009 0.000 2.483 11 G HA2 0.393 4.308 3.960 -0.075 0.000 0.248 11 G HA3 0.393 4.308 3.960 -0.075 0.000 0.248 11 G C -0.434 174.534 174.900 0.113 0.000 1.248 11 G CA -0.462 44.673 45.100 0.058 0.000 0.838 11 G HN 0.381 nan 8.290 nan 0.000 0.566 12 V N 3.679 123.562 119.914 -0.052 0.000 2.509 12 V HA 0.237 4.312 4.120 -0.075 0.000 0.284 12 V C -1.594 174.271 176.094 -0.382 0.000 1.047 12 V CA -1.313 60.727 62.300 -0.434 0.000 0.952 12 V CB 1.236 32.852 31.823 -0.346 0.000 0.988 12 V HN 0.619 nan 8.190 nan 0.000 0.469 13 P HA 0.133 nan 4.420 nan 0.000 0.269 13 P C -0.461 176.679 177.300 -0.266 0.000 1.215 13 P CA -0.353 62.556 63.100 -0.318 0.000 0.780 13 P CB 0.322 31.821 31.700 -0.335 0.000 0.898 14 Q N 1.430 121.136 119.800 -0.157 0.000 2.313 14 Q HA 0.234 4.529 4.340 -0.075 0.000 0.266 14 Q C -0.243 175.660 176.000 -0.162 0.000 0.989 14 Q CA 0.327 56.060 55.803 -0.117 0.000 0.890 14 Q CB 0.514 29.216 28.738 -0.061 0.000 1.200 14 Q HN 0.331 nan 8.270 nan 0.000 0.396 15 I N 2.445 122.916 120.570 -0.164 0.000 2.382 15 I HA 0.067 4.191 4.170 -0.075 0.000 0.286 15 I C 0.160 176.244 176.117 -0.055 0.000 1.002 15 I CA -0.785 60.395 61.300 -0.199 0.000 1.135 15 I CB 1.438 39.148 38.000 -0.483 0.000 1.288 15 I HN 0.443 nan 8.210 nan 0.000 0.448 16 D N 6.219 126.594 120.400 -0.042 0.000 2.767 16 D HA 0.456 5.051 4.640 -0.075 0.000 0.231 16 D C -0.121 176.199 176.300 0.034 0.000 1.105 16 D CA 0.281 54.283 54.000 0.003 0.000 1.024 16 D CB 0.075 40.873 40.800 -0.003 0.000 1.123 16 D HN 0.654 nan 8.370 nan 0.000 0.470 17 A N 1.137 123.994 122.820 0.063 0.000 2.609 17 A HA 0.395 4.669 4.320 -0.075 0.000 0.291 17 A C 0.813 178.462 177.584 0.108 0.000 1.096 17 A CA -0.616 51.478 52.037 0.094 0.000 0.684 17 A CB 1.033 20.096 19.000 0.104 0.000 1.282 17 A HN 0.173 nan 8.150 nan 0.000 0.412 18 E N -0.053 120.201 120.200 0.091 0.000 2.152 18 E HA 0.018 4.322 4.350 -0.075 0.000 0.192 18 E C 0.478 177.109 176.600 0.051 0.000 0.983 18 E CA 1.392 57.829 56.400 0.062 0.000 0.818 18 E CB 0.085 29.811 29.700 0.044 0.000 0.758 18 E HN 0.734 nan 8.360 nan 0.000 0.467 19 S N -0.981 114.766 115.700 0.078 0.000 2.550 19 S HA 0.529 4.954 4.470 -0.075 0.000 0.270 19 S C -1.154 173.523 174.600 0.127 0.000 1.145 19 S CA -1.067 57.149 58.200 0.027 0.000 0.852 19 S CB 1.382 64.573 63.200 -0.015 0.000 1.119 19 S HN 0.243 nan 8.310 nan 0.000 0.465 20 Y N -0.167 120.123 120.300 -0.015 0.000 2.677 20 Y HA 0.856 5.360 4.550 -0.076 0.000 0.334 20 Y C -1.683 174.202 175.900 -0.025 0.000 1.196 20 Y CA -1.411 56.678 58.100 -0.019 0.000 1.059 20 Y CB 0.769 39.210 38.460 -0.030 0.000 1.315 20 Y HN 1.007 nan 8.280 nan 0.000 0.455 21 I N 2.410 123.113 120.570 0.221 0.000 2.842 21 I HA 0.510 4.634 4.170 -0.075 0.000 0.297 21 I C -2.210 173.996 176.117 0.149 0.000 1.380 21 I CA -1.091 60.277 61.300 0.114 0.000 1.018 21 I CB 2.307 40.310 38.000 0.006 0.000 1.311 21 I HN 0.851 nan 8.210 nan 0.000 0.439 22 L N 8.100 129.393 121.223 0.116 0.000 2.404 22 L HA 0.631 4.926 4.340 -0.075 0.000 0.272 22 L C -1.166 175.707 176.870 0.005 0.000 0.980 22 L CA -0.552 54.334 54.840 0.077 0.000 0.836 22 L CB 1.621 43.766 42.059 0.143 0.000 1.238 22 L HN 0.570 nan 8.230 nan 0.000 0.408 23 I N 0.445 121.000 120.570 -0.025 0.000 2.892 23 I HA 0.543 4.668 4.170 -0.075 0.000 0.306 23 I C -0.919 175.155 176.117 -0.072 0.000 1.078 23 I CA -0.745 60.519 61.300 -0.060 0.000 1.032 23 I CB 2.349 40.321 38.000 -0.046 0.000 1.229 23 I HN 0.442 nan 8.210 nan 0.000 0.435 24 D N 2.549 122.895 120.400 -0.090 0.000 2.249 24 D HA 0.068 4.663 4.640 -0.075 0.000 0.246 24 D C 0.296 176.562 176.300 -0.056 0.000 1.114 24 D CA -0.268 53.690 54.000 -0.070 0.000 0.854 24 D CB 1.290 42.040 40.800 -0.082 0.000 1.132 24 D HN 0.766 nan 8.370 nan 0.000 0.461 25 Y N 5.741 125.965 120.300 -0.126 0.000 2.114 25 Y HA -0.260 4.243 4.550 -0.078 0.000 0.282 25 Y C 1.569 177.358 175.900 -0.186 0.000 1.165 25 Y CA 1.866 59.879 58.100 -0.144 0.000 1.148 25 Y CB -0.019 38.354 38.460 -0.145 0.000 0.972 25 Y HN 0.452 nan 8.280 nan 0.000 0.504 26 N N -0.619 117.830 118.700 -0.419 0.000 2.251 26 N HA -0.111 4.583 4.740 -0.075 0.000 0.181 26 N C 2.017 177.280 175.510 -0.412 0.000 1.019 26 N CA 1.607 54.255 53.050 -0.671 0.000 0.862 26 N CB -0.339 37.593 38.487 -0.924 0.000 0.992 26 N HN 0.520 nan 8.380 nan 0.000 0.429 27 S N -0.860 114.715 115.700 -0.208 0.000 2.470 27 S HA 0.213 4.638 4.470 -0.075 0.000 0.222 27 S C 1.537 176.071 174.600 -0.109 0.000 1.024 27 S CA 0.901 59.048 58.200 -0.088 0.000 0.931 27 S CB 0.455 63.636 63.200 -0.032 0.000 0.791 27 S HN 0.393 nan 8.310 nan 0.000 0.513 28 G N 1.518 110.235 108.800 -0.139 0.000 2.176 28 G HA2 -0.308 3.606 3.960 -0.075 0.000 0.253 28 G HA3 -0.308 3.606 3.960 -0.075 0.000 0.253 28 G C 0.008 174.854 174.900 -0.090 0.000 0.979 28 G CA 0.332 45.362 45.100 -0.117 0.000 0.641 28 G HN 0.779 nan 8.290 nan 0.000 0.530 29 K N 0.781 121.126 120.400 -0.092 0.000 2.448 29 K HA 0.390 4.665 4.320 -0.075 0.000 0.278 29 K C 0.325 176.858 176.600 -0.112 0.000 1.009 29 K CA -0.228 56.002 56.287 -0.095 0.000 0.995 29 K CB 0.496 32.934 32.500 -0.105 0.000 0.917 29 K HN 0.043 nan 8.250 nan 0.000 0.481 30 V N 7.514 127.370 119.914 -0.096 0.000 2.385 30 V HA 0.071 4.146 4.120 -0.075 0.000 0.269 30 V C 1.048 177.070 176.094 -0.120 0.000 1.043 30 V CA -0.280 61.968 62.300 -0.085 0.000 0.906 30 V CB 0.964 32.754 31.823 -0.054 0.000 0.995 30 V HN 0.770 nan 8.190 nan 0.000 0.467 31 L N 3.763 124.894 121.223 -0.153 0.000 2.416 31 L HA 0.584 4.879 4.340 -0.075 0.000 0.216 31 L C 0.844 177.780 176.870 0.110 0.000 1.098 31 L CA 0.586 55.269 54.840 -0.262 0.000 0.840 31 L CB -0.054 41.670 42.059 -0.557 0.000 0.981 31 L HN 0.714 nan 8.230 nan 0.000 0.462 32 A N 0.866 123.764 122.820 0.131 0.000 2.594 32 A HA 0.633 4.908 4.320 -0.075 0.000 0.296 32 A C -1.322 176.315 177.584 0.089 0.000 1.056 32 A CA -0.525 51.611 52.037 0.164 0.000 0.693 32 A CB 1.322 20.424 19.000 0.171 0.000 1.278 32 A HN 0.180 nan 8.150 nan 0.000 0.408 33 E N 0.907 121.066 120.200 -0.069 0.000 2.388 33 E HA 0.626 4.931 4.350 -0.075 0.000 0.280 33 E C -1.368 174.862 176.600 -0.616 0.000 1.019 33 E CA -0.802 55.383 56.400 -0.358 0.000 0.806 33 E CB 1.651 31.237 29.700 -0.190 0.000 1.246 33 E HN 0.697 nan 8.360 nan 0.000 0.443 34 Q N 2.274 121.530 119.800 -0.907 0.000 2.275 34 Q HA 0.244 4.539 4.340 -0.075 0.000 0.258 34 Q C -1.023 174.747 176.000 -0.383 0.000 0.960 34 Q CA -0.501 54.931 55.803 -0.618 0.000 0.801 34 Q CB 0.827 29.143 28.738 -0.704 0.000 1.302 34 Q HN 0.689 nan 8.270 nan 0.000 0.433 35 N N 1.655 120.226 118.700 -0.215 0.000 2.725 35 N HA -0.254 4.441 4.740 -0.075 0.000 0.249 35 N C 0.391 175.827 175.510 -0.123 0.000 1.103 35 N CA 1.071 54.040 53.050 -0.134 0.000 0.707 35 N CB -1.171 37.258 38.487 -0.096 0.000 1.043 35 N HN 0.706 nan 8.380 nan 0.000 0.553 36 A N -0.367 122.367 122.820 -0.144 0.000 2.070 36 A HA -0.123 4.152 4.320 -0.075 0.000 0.220 36 A C 1.536 179.083 177.584 -0.061 0.000 1.159 36 A CA 1.386 53.358 52.037 -0.107 0.000 0.656 36 A CB 0.121 19.052 19.000 -0.116 0.000 0.800 36 A HN 0.316 nan 8.150 nan 0.000 0.453 37 D N -0.690 119.674 120.400 -0.059 0.000 2.398 37 D HA 0.172 4.767 4.640 -0.075 0.000 0.210 37 D C -0.161 176.115 176.300 -0.041 0.000 1.094 37 D CA 0.031 54.006 54.000 -0.041 0.000 0.839 37 D CB 0.519 41.294 40.800 -0.042 0.000 0.963 37 D HN 0.122 nan 8.370 nan 0.000 0.506 38 V N 2.217 122.103 119.914 -0.046 0.000 2.529 38 V HA 0.008 4.083 4.120 -0.075 0.000 0.292 38 V C 0.942 177.016 176.094 -0.034 0.000 1.028 38 V CA -0.011 62.260 62.300 -0.047 0.000 1.074 38 V CB 0.534 32.331 31.823 -0.044 0.000 0.958 38 V HN -0.071 nan 8.190 nan 0.000 0.481 39 R N 5.786 126.249 120.500 -0.062 0.000 2.401 39 R HA 0.533 4.828 4.340 -0.075 0.000 0.299 39 R C -0.169 176.121 176.300 -0.017 0.000 1.064 39 R CA -0.135 55.933 56.100 -0.053 0.000 1.000 39 R CB 0.627 30.784 30.300 -0.239 0.000 0.973 39 R HN 0.654 nan 8.270 nan 0.000 0.438 40 R N 0.767 121.299 120.500 0.052 0.000 2.799 40 R HA 0.132 4.426 4.340 -0.075 0.000 0.270 40 R C -1.282 175.076 176.300 0.096 0.000 1.010 40 R CA -1.117 55.016 56.100 0.054 0.000 0.916 40 R CB 1.466 31.789 30.300 0.038 0.000 1.228 40 R HN 0.470 nan 8.270 nan 0.000 0.469 41 D N 2.952 123.397 120.400 0.075 0.000 2.358 41 D HA 0.065 4.660 4.640 -0.075 0.000 0.258 41 D C -1.452 174.890 176.300 0.070 0.000 1.223 41 D CA -1.781 52.267 54.000 0.080 0.000 0.886 41 D CB 1.129 41.961 40.800 0.053 0.000 1.120 41 D HN 0.186 nan 8.370 nan 0.000 0.482 42 P HA 0.067 nan 4.420 nan 0.000 0.249 42 P C 0.563 177.915 177.300 0.088 0.000 1.229 42 P CA 0.587 63.748 63.100 0.100 0.000 0.788 42 P CB 0.206 31.996 31.700 0.150 0.000 1.072 43 A N 1.506 124.371 122.820 0.075 0.000 5.382 43 A HA -0.293 3.982 4.320 -0.075 0.000 0.307 43 A C 1.760 179.395 177.584 0.085 0.000 1.937 43 A CA 2.509 54.581 52.037 0.058 0.000 0.715 43 A CB -2.487 16.520 19.000 0.012 0.000 1.293 43 A HN 0.410 nan 8.150 nan 0.000 0.374 44 S N 0.180 115.924 115.700 0.073 0.000 2.561 44 S HA 0.224 4.648 4.470 -0.075 0.000 0.225 44 S C 1.620 176.270 174.600 0.084 0.000 0.977 44 S CA 1.277 59.526 58.200 0.082 0.000 0.926 44 S CB -0.491 62.754 63.200 0.074 0.000 0.769 44 S HN 0.762 nan 8.310 nan 0.000 0.533 45 L N 1.191 122.468 121.223 0.091 0.000 2.265 45 L HA -0.095 4.200 4.340 -0.075 0.000 0.215 45 L C 2.695 179.619 176.870 0.091 0.000 1.117 45 L CA 1.325 56.220 54.840 0.092 0.000 0.782 45 L CB -1.405 40.714 42.059 0.099 0.000 0.914 45 L HN 0.380 nan 8.230 nan 0.000 0.441 46 T N -0.132 114.487 114.554 0.107 0.000 2.760 46 T HA -0.247 4.058 4.350 -0.075 0.000 0.269 46 T C 1.825 176.440 174.700 -0.142 0.000 1.047 46 T CA 1.378 63.476 62.100 -0.004 0.000 1.139 46 T CB -0.132 68.774 68.868 0.062 0.000 0.855 46 T HN 0.355 nan 8.240 nan 0.000 0.471 47 K N 0.538 120.929 120.400 -0.015 0.000 2.218 47 K HA -0.046 4.229 4.320 -0.075 0.000 0.205 47 K C 2.251 178.883 176.600 0.055 0.000 1.046 47 K CA 1.196 57.494 56.287 0.019 0.000 0.933 47 K CB -0.263 32.276 32.500 0.065 0.000 0.728 47 K HN 0.425 nan 8.250 nan 0.000 0.454 48 M N -0.225 119.409 119.600 0.057 0.000 2.108 48 M HA -0.194 4.241 4.480 -0.075 0.000 0.261 48 M C 2.344 178.690 176.300 0.078 0.000 1.066 48 M CA 1.393 56.752 55.300 0.098 0.000 1.107 48 M CB -0.256 32.373 32.600 0.048 0.000 1.356 48 M HN 0.162 nan 8.290 nan 0.000 0.406 49 M N 0.217 119.784 119.600 -0.055 0.000 2.175 49 M HA -0.086 4.349 4.480 -0.075 0.000 0.264 49 M C 1.966 178.279 176.300 0.022 0.000 1.063 49 M CA 1.868 57.116 55.300 -0.086 0.000 1.119 49 M CB -0.676 31.694 32.600 -0.384 0.000 1.377 49 M HN 0.092 nan 8.290 nan 0.000 0.415 50 T N -0.552 114.022 114.554 0.033 0.000 2.684 50 T HA -0.151 4.154 4.350 -0.075 0.000 0.267 50 T C 1.965 176.835 174.700 0.283 0.000 1.036 50 T CA 1.985 64.246 62.100 0.268 0.000 1.148 50 T CB -0.598 68.344 68.868 0.124 0.000 0.863 50 T HN 0.577 nan 8.240 nan 0.000 0.436 51 S N -0.069 115.741 115.700 0.184 0.000 2.382 51 S HA -0.150 4.275 4.470 -0.075 0.000 0.228 51 S C 1.857 176.555 174.600 0.162 0.000 1.027 51 S CA 1.094 59.398 58.200 0.173 0.000 0.991 51 S CB -0.598 62.720 63.200 0.197 0.000 0.823 51 S HN 0.618 nan 8.310 nan 0.000 0.469 52 Y N 1.586 121.899 120.300 0.022 0.000 2.181 52 Y HA -0.124 4.403 4.550 -0.038 0.000 0.288 52 Y C 2.202 177.975 175.900 -0.212 0.000 1.146 52 Y CA 1.936 59.985 58.100 -0.086 0.000 1.164 52 Y CB -0.367 38.008 38.460 -0.142 0.000 0.982 52 Y HN 0.152 nan 8.280 nan 0.000 0.515 53 V N 0.432 120.259 119.914 -0.146 0.000 2.307 53 V HA -0.325 3.750 4.120 -0.075 0.000 0.245 53 V C 2.294 178.322 176.094 -0.111 0.000 1.045 53 V CA 2.147 64.269 62.300 -0.296 0.000 1.024 53 V CB -0.600 31.000 31.823 -0.372 0.000 0.651 53 V HN 0.445 nan 8.190 nan 0.000 0.449 54 I N 0.744 121.391 120.570 0.128 0.000 2.208 54 I HA -0.190 3.934 4.170 -0.075 0.000 0.245 54 I C 2.550 178.675 176.117 0.013 0.000 1.097 54 I CA 1.741 63.175 61.300 0.223 0.000 1.363 54 I CB -0.833 37.345 38.000 0.297 0.000 1.051 54 I HN 0.416 nan 8.210 nan 0.000 0.413 55 G N -0.284 108.471 108.800 -0.075 0.000 2.422 55 G HA2 -0.210 3.705 3.960 -0.075 0.000 0.218 55 G HA3 -0.210 3.705 3.960 -0.075 0.000 0.218 55 G C 1.591 176.346 174.900 -0.242 0.000 1.146 55 G CA 0.271 45.284 45.100 -0.145 0.000 0.769 55 G HN 0.275 nan 8.290 nan 0.000 0.547 56 Q N 0.498 120.083 119.800 -0.358 0.000 2.050 56 Q HA -0.039 4.256 4.340 -0.075 0.000 0.202 56 Q C 3.059 178.928 176.000 -0.218 0.000 0.980 56 Q CA 1.417 57.018 55.803 -0.337 0.000 0.840 56 Q CB -0.704 27.764 28.738 -0.450 0.000 0.898 56 Q HN 0.429 nan 8.270 nan 0.000 0.424 57 A N 0.916 123.617 122.820 -0.199 0.000 1.917 57 A HA -0.198 4.076 4.320 -0.075 0.000 0.219 57 A C 2.164 179.482 177.584 -0.445 0.000 1.182 57 A CA 1.812 53.700 52.037 -0.249 0.000 0.633 57 A CB -0.543 18.363 19.000 -0.157 0.000 0.819 57 A HN 0.328 nan 8.150 nan 0.000 0.448 58 M N -1.311 118.006 119.600 -0.471 0.000 2.254 58 M HA -0.083 4.352 4.480 -0.075 0.000 0.265 58 M C 2.253 178.409 176.300 -0.240 0.000 1.066 58 M CA 1.690 56.728 55.300 -0.436 0.000 1.123 58 M CB -0.283 32.137 32.600 -0.300 0.000 1.388 58 M HN 0.472 nan 8.290 nan 0.000 0.425 59 K N 0.942 121.228 120.400 -0.190 0.000 2.148 59 K HA -0.076 4.199 4.320 -0.075 0.000 0.204 59 K C 1.685 178.218 176.600 -0.112 0.000 1.050 59 K CA 1.336 57.546 56.287 -0.128 0.000 0.942 59 K CB 0.010 32.437 32.500 -0.121 0.000 0.724 59 K HN 0.268 nan 8.250 nan 0.000 0.446 60 A N 0.178 122.919 122.820 -0.131 0.000 2.235 60 A HA 0.167 4.442 4.320 -0.075 0.000 0.208 60 A C 1.242 178.767 177.584 -0.099 0.000 1.172 60 A CA 0.817 52.796 52.037 -0.097 0.000 0.786 60 A CB -0.462 18.489 19.000 -0.082 0.000 0.804 60 A HN 0.544 nan 8.150 nan 0.000 0.479 61 G N -0.297 108.422 108.800 -0.134 0.000 2.147 61 G HA2 -0.288 3.627 3.960 -0.075 0.000 0.244 61 G HA3 -0.288 3.627 3.960 -0.075 0.000 0.244 61 G C 0.924 175.764 174.900 -0.100 0.000 1.005 61 G CA 0.666 45.702 45.100 -0.106 0.000 0.713 61 G HN 0.444 nan 8.290 nan 0.000 0.515 62 K N -0.912 119.383 120.400 -0.175 0.000 2.097 62 K HA 0.123 4.397 4.320 -0.075 0.000 0.205 62 K C 1.080 177.730 176.600 0.083 0.000 1.050 62 K CA 1.803 58.045 56.287 -0.075 0.000 0.938 62 K CB -0.126 32.325 32.500 -0.082 0.000 0.718 62 K HN 0.948 nan 8.250 nan 0.000 0.442 63 F N -0.372 119.616 119.950 0.063 0.000 2.741 63 F HA 0.496 5.010 4.527 -0.021 0.000 0.313 63 F C -1.148 174.718 175.800 0.111 0.000 1.153 63 F CA -1.667 56.413 58.000 0.133 0.000 0.931 63 F CB 1.091 40.280 39.000 0.315 0.000 1.335 63 F HN -0.247 nan 8.300 nan 0.000 0.460 64 K N -0.694 119.920 120.400 0.357 0.000 2.409 64 K HA 0.494 4.769 4.320 -0.075 0.000 0.252 64 K C -0.224 176.502 176.600 0.210 0.000 1.036 64 K CA -0.893 55.510 56.287 0.194 0.000 0.871 64 K CB 2.310 34.869 32.500 0.098 0.000 1.374 64 K HN 0.676 nan 8.250 nan 0.000 0.459 65 E N 0.428 120.697 120.200 0.115 0.000 2.209 65 E HA -0.180 4.125 4.350 -0.075 0.000 0.196 65 E C 1.257 177.883 176.600 0.044 0.000 0.993 65 E CA 2.043 58.488 56.400 0.074 0.000 0.819 65 E CB -0.248 29.472 29.700 0.033 0.000 0.745 65 E HN 0.797 nan 8.360 nan 0.000 0.477 66 T N -1.052 113.532 114.554 0.050 0.000 3.067 66 T HA -0.023 4.282 4.350 -0.075 0.000 0.257 66 T C 0.624 175.338 174.700 0.024 0.000 1.105 66 T CA -0.151 61.965 62.100 0.028 0.000 1.104 66 T CB 0.027 68.912 68.868 0.029 0.000 0.925 66 T HN -0.150 nan 8.240 nan 0.000 0.498 67 D N 1.785 122.220 120.400 0.059 0.000 2.443 67 D HA 0.241 4.835 4.640 -0.075 0.000 0.239 67 D C -0.286 175.970 176.300 -0.073 0.000 1.136 67 D CA -0.251 53.784 54.000 0.057 0.000 0.879 67 D CB 0.637 41.559 40.800 0.203 0.000 1.195 67 D HN 0.112 nan 8.370 nan 0.000 0.443 68 L N 2.330 123.512 121.223 -0.069 0.000 2.326 68 L HA 0.235 4.530 4.340 -0.075 0.000 0.278 68 L C -0.122 176.588 176.870 -0.266 0.000 1.092 68 L CA -0.439 54.317 54.840 -0.139 0.000 0.810 68 L CB 1.580 43.600 42.059 -0.064 0.000 1.153 68 L HN 0.099 nan 8.230 nan 0.000 0.439 69 V N 2.357 122.049 119.914 -0.370 0.000 2.667 69 V HA 0.510 4.585 4.120 -0.075 0.000 0.308 69 V C 0.125 176.100 176.094 -0.199 0.000 1.048 69 V CA -0.718 61.299 62.300 -0.471 0.000 0.928 69 V CB 2.050 33.461 31.823 -0.688 0.000 1.004 69 V HN 0.759 nan 8.190 nan 0.000 0.444 70 T N 5.460 119.959 114.554 -0.093 0.000 2.749 70 T HA 0.448 4.753 4.350 -0.075 0.000 0.287 70 T C -0.078 174.606 174.700 -0.028 0.000 0.970 70 T CA -0.276 61.800 62.100 -0.041 0.000 0.980 70 T CB 0.404 69.273 68.868 0.002 0.000 0.924 70 T HN 0.288 nan 8.240 nan 0.000 0.456 71 I N 4.097 124.648 120.570 -0.032 0.000 2.494 71 I HA 0.229 4.353 4.170 -0.075 0.000 0.289 71 I C 1.279 177.406 176.117 0.016 0.000 1.106 71 I CA -0.356 60.944 61.300 0.000 0.000 1.369 71 I CB -0.420 37.584 38.000 0.007 0.000 1.410 71 I HN 0.626 nan 8.210 nan 0.000 0.523 72 G N 5.201 114.025 108.800 0.040 0.000 2.504 72 G HA2 0.156 4.071 3.960 -0.075 0.000 0.288 72 G HA3 0.156 4.071 3.960 -0.075 0.000 0.288 72 G C 0.895 175.842 174.900 0.078 0.000 1.182 72 G CA -0.580 44.547 45.100 0.045 0.000 0.894 72 G HN 0.651 nan 8.290 nan 0.000 0.521 73 N N 0.497 119.236 118.700 0.063 0.000 2.417 73 N HA -0.139 4.556 4.740 -0.075 0.000 0.187 73 N C 1.245 176.846 175.510 0.152 0.000 1.027 73 N CA 1.028 54.140 53.050 0.104 0.000 0.891 73 N CB 0.026 38.553 38.487 0.066 0.000 0.956 73 N HN 0.566 nan 8.380 nan 0.000 0.442 74 D N 1.088 121.553 120.400 0.108 0.000 2.078 74 D HA -0.023 4.572 4.640 -0.075 0.000 0.193 74 D C 1.866 178.232 176.300 0.109 0.000 0.990 74 D CA 1.571 55.627 54.000 0.094 0.000 0.827 74 D CB -0.216 40.625 40.800 0.068 0.000 0.975 74 D HN 0.243 nan 8.370 nan 0.000 0.451 75 A N 0.291 123.186 122.820 0.125 0.000 1.930 75 A HA -0.149 4.126 4.320 -0.075 0.000 0.217 75 A C 2.265 179.934 177.584 0.143 0.000 1.175 75 A CA 1.184 53.296 52.037 0.126 0.000 0.627 75 A CB -1.228 17.852 19.000 0.132 0.000 0.815 75 A HN 0.581 nan 8.150 nan 0.000 0.443 76 W N 0.770 122.066 121.300 -0.006 0.000 2.358 76 W HA -0.143 4.470 4.660 -0.078 0.000 0.303 76 W C 2.129 178.613 176.519 -0.057 0.000 1.208 76 W CA 1.657 58.983 57.345 -0.031 0.000 1.274 76 W CB -0.201 29.247 29.460 -0.021 0.000 1.138 76 W HN 0.408 nan 8.180 nan 0.000 0.515 77 A N 0.632 123.498 122.820 0.077 0.000 2.178 77 A HA -0.090 4.185 4.320 -0.075 0.000 0.218 77 A C 1.055 178.559 177.584 -0.132 0.000 1.157 77 A CA 1.689 53.710 52.037 -0.027 0.000 0.689 77 A CB -0.983 18.054 19.000 0.063 0.000 0.787 77 A HN 0.290 nan 8.150 nan 0.000 0.465 86 S N 0.204 116.010 115.700 0.177 0.000 2.507 86 S HA 0.222 4.647 4.470 -0.075 0.000 0.235 86 S C 0.974 175.651 174.600 0.130 0.000 0.988 86 S CA 1.591 59.867 58.200 0.127 0.000 0.944 86 S CB -0.317 62.942 63.200 0.098 0.000 0.762 86 S HN 0.634 nan 8.310 nan 0.000 0.526 87 S N -0.242 115.576 115.700 0.198 0.000 2.503 87 S HA 0.545 4.970 4.470 -0.075 0.000 0.301 87 S C 0.558 175.207 174.600 0.082 0.000 1.087 87 S CA -0.760 57.511 58.200 0.119 0.000 1.042 87 S CB 1.186 64.444 63.200 0.097 0.000 1.043 87 S HN 0.371 nan 8.310 nan 0.000 0.489 88 L N 3.770 124.988 121.223 -0.008 0.000 2.313 88 L HA 0.043 4.338 4.340 -0.075 0.000 0.214 88 L C 2.064 178.899 176.870 -0.059 0.000 1.119 88 L CA 0.416 55.251 54.840 -0.007 0.000 0.809 88 L CB -0.174 41.875 42.059 -0.015 0.000 0.933 88 L HN 0.664 nan 8.230 nan 0.000 0.449 89 M N -0.573 118.900 119.600 -0.211 0.000 2.358 89 M HA -0.057 4.378 4.480 -0.075 0.000 0.264 89 M C 0.352 176.521 176.300 -0.218 0.000 1.064 89 M CA 1.029 56.168 55.300 -0.269 0.000 1.093 89 M CB -0.701 31.590 32.600 -0.514 0.000 1.401 89 M HN -0.065 nan 8.290 nan 0.000 0.440 90 F N 0.415 120.451 119.950 0.144 0.000 2.404 90 F HA 0.275 4.756 4.527 -0.077 0.000 0.345 90 F C 0.287 176.203 175.800 0.194 0.000 1.110 90 F CA -1.330 56.769 58.000 0.165 0.000 1.130 90 F CB 0.483 39.546 39.000 0.104 0.000 1.129 90 F HN -0.225 nan 8.300 nan 0.000 0.500 91 L N 4.016 125.463 121.223 0.373 0.000 2.462 91 L HA 0.106 4.401 4.340 -0.075 0.000 0.272 91 L C -0.079 177.003 176.870 0.353 0.000 1.166 91 L CA -0.082 54.893 54.840 0.225 0.000 0.880 91 L CB -0.150 41.999 42.059 0.150 0.000 1.142 91 L HN 0.476 nan 8.230 nan 0.000 0.473 92 K N 5.304 125.801 120.400 0.161 0.000 2.130 92 K HA 0.456 4.730 4.320 -0.075 0.000 0.268 92 K C -2.271 174.253 176.600 -0.127 0.000 0.983 92 K CA -1.565 54.692 56.287 -0.051 0.000 0.893 92 K CB 0.630 33.029 32.500 -0.168 0.000 1.066 92 K HN 0.287 nan 8.250 nan 0.000 0.450 93 P HA -0.004 nan 4.420 nan 0.000 0.267 93 P C 0.551 177.761 177.300 -0.150 0.000 1.200 93 P CA 0.709 63.703 63.100 -0.177 0.000 0.772 93 P CB 0.643 32.179 31.700 -0.274 0.000 0.855 94 G N 1.264 110.010 108.800 -0.090 0.000 2.225 94 G HA2 -0.276 3.639 3.960 -0.075 0.000 0.254 94 G HA3 -0.276 3.639 3.960 -0.075 0.000 0.254 94 G C 0.250 175.109 174.900 -0.069 0.000 0.988 94 G CA 0.448 45.502 45.100 -0.077 0.000 0.625 94 G HN 0.682 nan 8.290 nan 0.000 0.527 95 M N -0.089 119.468 119.600 -0.073 0.000 2.247 95 M HA 0.720 5.155 4.480 -0.075 0.000 0.326 95 M C -0.136 176.121 176.300 -0.070 0.000 1.134 95 M CA -0.120 55.138 55.300 -0.069 0.000 1.136 95 M CB 0.743 33.300 32.600 -0.072 0.000 1.454 95 M HN 0.111 nan 8.290 nan 0.000 0.467 96 Q N 1.874 121.629 119.800 -0.074 0.000 2.333 96 Q HA 0.646 4.941 4.340 -0.075 0.000 0.265 96 Q C -1.509 174.428 176.000 -0.104 0.000 0.989 96 Q CA -0.825 54.927 55.803 -0.085 0.000 0.842 96 Q CB 2.699 31.397 28.738 -0.067 0.000 1.262 96 Q HN 0.685 nan 8.270 nan 0.000 0.451 97 V N 3.935 123.768 119.914 -0.136 0.000 2.588 97 V HA 0.403 4.478 4.120 -0.075 0.000 0.304 97 V C -2.377 173.615 176.094 -0.169 0.000 1.042 97 V CA -2.274 59.936 62.300 -0.149 0.000 0.877 97 V CB 1.894 33.613 31.823 -0.174 0.000 0.996 97 V HN 0.651 nan 8.190 nan 0.000 0.425 98 P HA 0.140 nan 4.420 nan 0.000 0.269 98 P C 1.047 178.265 177.300 -0.136 0.000 1.209 98 P CA 0.067 63.094 63.100 -0.122 0.000 0.776 98 P CB 0.855 32.516 31.700 -0.065 0.000 0.876 99 V N 2.269 122.088 119.914 -0.158 0.000 2.324 99 V HA -0.298 3.777 4.120 -0.075 0.000 0.250 99 V C 2.402 178.476 176.094 -0.033 0.000 1.060 99 V CA 2.834 65.060 62.300 -0.124 0.000 1.042 99 V CB -1.511 30.294 31.823 -0.029 0.000 0.650 99 V HN 0.759 nan 8.190 nan 0.000 0.450 100 S N -0.375 115.316 115.700 -0.015 0.000 2.380 100 S HA -0.396 4.029 4.470 -0.075 0.000 0.229 100 S C 1.891 176.492 174.600 0.002 0.000 1.043 100 S CA 2.246 60.442 58.200 -0.006 0.000 1.038 100 S CB -0.551 62.648 63.200 -0.001 0.000 0.872 100 S HN 0.727 nan 8.310 nan 0.000 0.456 101 Q N 0.676 120.487 119.800 0.019 0.000 2.062 101 Q HA 0.159 4.454 4.340 -0.075 0.000 0.196 101 Q C 2.465 178.580 176.000 0.192 0.000 0.967 101 Q CA 1.319 57.181 55.803 0.098 0.000 0.832 101 Q CB -0.331 28.422 28.738 0.024 0.000 0.899 101 Q HN 0.562 nan 8.270 nan 0.000 0.442 102 L N 0.997 122.280 121.223 0.100 0.000 2.012 102 L HA -0.213 4.082 4.340 -0.075 0.000 0.210 102 L C 2.532 179.463 176.870 0.102 0.000 1.073 102 L CA 1.205 56.141 54.840 0.160 0.000 0.748 102 L CB -0.794 41.272 42.059 0.013 0.000 0.891 102 L HN 0.373 nan 8.230 nan 0.000 0.431 103 I N -2.211 118.368 120.570 0.014 0.000 2.493 103 I HA -0.227 3.898 4.170 -0.075 0.000 0.254 103 I C 2.297 178.322 176.117 -0.153 0.000 1.160 103 I CA 1.245 62.518 61.300 -0.045 0.000 1.445 103 I CB -0.451 37.527 38.000 -0.037 0.000 1.086 103 I HN 0.138 nan 8.210 nan 0.000 0.433 104 R N 1.604 121.995 120.500 -0.183 0.000 2.316 104 R HA 0.071 4.366 4.340 -0.075 0.000 0.202 104 R C 2.296 178.346 176.300 -0.416 0.000 1.029 104 R CA 0.732 56.566 56.100 -0.443 0.000 1.018 104 R CB -0.374 29.570 30.300 -0.593 0.000 0.888 104 R HN 0.587 nan 8.270 nan 0.000 0.471 105 G N 1.140 109.822 108.800 -0.195 0.000 2.498 105 G HA2 -0.239 3.676 3.960 -0.075 0.000 0.219 105 G HA3 -0.239 3.676 3.960 -0.075 0.000 0.219 105 G C 1.323 176.088 174.900 -0.224 0.000 1.119 105 G CA 0.147 45.040 45.100 -0.344 0.000 0.766 105 G HN 0.313 nan 8.290 nan 0.000 0.552 106 I N 0.546 121.014 120.570 -0.171 0.000 2.454 106 I HA -0.133 3.992 4.170 -0.075 0.000 0.254 106 I C 1.535 177.633 176.117 -0.033 0.000 1.156 106 I CA 0.783 62.037 61.300 -0.076 0.000 1.433 106 I CB 0.058 38.015 38.000 -0.072 0.000 1.082 106 I HN 0.049 nan 8.210 nan 0.000 0.432 107 N N 0.605 119.241 118.700 -0.107 0.000 2.461 107 N HA 0.137 4.832 4.740 -0.075 0.000 0.188 107 N C 0.137 175.726 175.510 0.132 0.000 1.134 107 N CA 0.419 53.485 53.050 0.027 0.000 0.878 107 N CB 0.100 38.552 38.487 -0.058 0.000 0.972 107 N HN 0.312 nan 8.380 nan 0.000 0.456 108 L N 0.008 121.253 121.223 0.037 0.000 2.400 108 L HA 0.239 4.534 4.340 -0.075 0.000 0.264 108 L C 1.854 178.730 176.870 0.009 0.000 1.061 108 L CA -0.529 54.315 54.840 0.007 0.000 0.799 108 L CB 0.943 42.908 42.059 -0.156 0.000 1.240 108 L HN -0.124 nan 8.230 nan 0.000 0.461 109 Q N 0.275 120.080 119.800 0.008 0.000 2.083 109 Q HA -0.075 4.220 4.340 -0.075 0.000 0.198 109 Q C 1.047 177.059 176.000 0.020 0.000 0.969 109 Q CA 1.730 57.550 55.803 0.029 0.000 0.838 109 Q CB 0.321 29.077 28.738 0.031 0.000 0.900 109 Q HN 0.776 nan 8.270 nan 0.000 0.436 110 S N -1.616 114.081 115.700 -0.004 0.000 3.464 110 S HA 0.452 4.877 4.470 -0.075 0.000 0.176 110 S C 0.765 175.356 174.600 -0.016 0.000 0.824 110 S CA -0.022 58.190 58.200 0.020 0.000 1.290 110 S CB -0.095 63.156 63.200 0.086 0.000 0.644 110 S HN 0.600 nan 8.310 nan 0.000 0.659 111 G N 2.255 111.050 108.800 -0.008 0.000 2.198 111 G HA2 -0.247 3.668 3.960 -0.075 0.000 0.260 111 G HA3 -0.247 3.668 3.960 -0.075 0.000 0.260 111 G C 0.417 175.350 174.900 0.056 0.000 1.025 111 G CA 0.537 45.608 45.100 -0.048 0.000 0.769 111 G HN 0.421 nan 8.290 nan 0.000 0.507 112 N N 0.945 119.687 118.700 0.070 0.000 2.270 112 N HA -0.053 4.642 4.740 -0.075 0.000 0.181 112 N C 1.898 177.463 175.510 0.092 0.000 1.016 112 N CA 1.586 54.657 53.050 0.035 0.000 0.870 112 N CB -0.235 38.163 38.487 -0.148 0.000 0.979 112 N HN 0.712 nan 8.380 nan 0.000 0.431 113 D N 1.202 121.679 120.400 0.127 0.000 2.144 113 D HA -0.079 4.516 4.640 -0.075 0.000 0.199 113 D C 1.733 178.125 176.300 0.153 0.000 0.984 113 D CA 1.153 55.241 54.000 0.146 0.000 0.834 113 D CB -0.621 40.300 40.800 0.201 0.000 0.955 113 D HN 0.147 nan 8.370 nan 0.000 0.465 114 A N 0.397 123.342 122.820 0.208 0.000 1.933 114 A HA -0.150 4.125 4.320 -0.075 0.000 0.218 114 A C 2.500 180.126 177.584 0.070 0.000 1.175 114 A CA 1.517 53.664 52.037 0.184 0.000 0.628 114 A CB -1.088 18.109 19.000 0.328 0.000 0.814 114 A HN 0.469 nan 8.150 nan 0.000 0.444 115 C N -1.298 118.037 119.300 0.058 0.000 2.429 115 C HA -0.061 4.354 4.460 -0.075 0.000 0.277 115 C C 2.705 177.636 174.990 -0.098 0.000 1.262 115 C CA 0.989 59.992 59.018 -0.024 0.000 1.733 115 C CB -1.336 26.422 27.740 0.029 0.000 2.010 115 C HN 0.461 nan 8.230 nan 0.000 0.483 116 V N 1.494 121.410 119.914 0.003 0.000 2.307 116 V HA -0.193 3.882 4.120 -0.075 0.000 0.245 116 V C 2.758 178.823 176.094 -0.047 0.000 1.045 116 V CA 2.219 64.505 62.300 -0.023 0.000 1.024 116 V CB -1.305 30.558 31.823 0.068 0.000 0.651 116 V HN 0.590 nan 8.190 nan 0.000 0.449 117 A N -0.648 122.166 122.820 -0.010 0.000 1.933 117 A HA -0.209 4.066 4.320 -0.075 0.000 0.218 117 A C 2.216 179.773 177.584 -0.046 0.000 1.175 117 A CA 1.944 53.973 52.037 -0.015 0.000 0.628 117 A CB -0.429 18.564 19.000 -0.012 0.000 0.814 117 A HN 0.408 nan 8.150 nan 0.000 0.444 118 M N -0.708 118.839 119.600 -0.089 0.000 2.254 118 M HA -0.003 4.431 4.480 -0.075 0.000 0.265 118 M C 2.473 178.696 176.300 -0.129 0.000 1.066 118 M CA 1.341 56.586 55.300 -0.092 0.000 1.123 118 M CB -1.359 31.195 32.600 -0.076 0.000 1.388 118 M HN 0.489 nan 8.290 nan 0.000 0.425 119 A N 0.438 123.038 122.820 -0.367 0.000 1.898 119 A HA -0.165 4.110 4.320 -0.075 0.000 0.216 119 A C 1.858 179.399 177.584 -0.071 0.000 1.181 119 A CA 1.828 53.489 52.037 -0.628 0.000 0.620 119 A CB -0.653 17.835 19.000 -0.854 0.000 0.819 119 A HN 0.355 nan 8.150 nan 0.000 0.442 120 D N -1.115 119.268 120.400 -0.028 0.000 2.117 120 D HA -0.123 4.472 4.640 -0.075 0.000 0.197 120 D C 1.572 177.921 176.300 0.081 0.000 0.987 120 D CA 1.081 55.109 54.000 0.048 0.000 0.829 120 D CB -0.425 40.403 40.800 0.046 0.000 0.961 120 D HN 0.436 nan 8.370 nan 0.000 0.460 121 F N 1.205 121.101 119.950 -0.091 0.000 2.171 121 F HA -0.092 4.380 4.527 -0.092 0.000 0.300 121 F C 2.120 177.852 175.800 -0.115 0.000 1.090 121 F CA 1.393 59.298 58.000 -0.158 0.000 1.293 121 F CB -0.004 38.810 39.000 -0.310 0.000 1.013 121 F HN -0.059 nan 8.300 nan 0.000 0.486 122 A N -1.091 121.781 122.820 0.086 0.000 2.095 122 A HA 0.520 4.795 4.320 -0.075 0.000 0.212 122 A C 1.674 179.398 177.584 0.234 0.000 1.162 122 A CA 0.848 53.042 52.037 0.262 0.000 0.753 122 A CB -0.605 18.755 19.000 0.601 0.000 0.840 122 A HN 0.397 nan 8.150 nan 0.000 0.468 123 A N -3.023 119.933 122.820 0.227 0.000 2.704 123 A HA 0.487 4.762 4.320 -0.075 0.000 0.260 123 A C 1.492 179.148 177.584 0.120 0.000 1.144 123 A CA 0.869 53.017 52.037 0.186 0.000 0.985 123 A CB -0.378 18.784 19.000 0.270 0.000 1.256 123 A HN 1.804 nan 8.150 nan 0.000 0.598 124 G N 0.171 109.020 108.800 0.081 0.000 2.498 124 G HA2 -0.177 3.738 3.960 -0.075 0.000 0.229 124 G HA3 -0.177 3.738 3.960 -0.075 0.000 0.229 124 G C 0.592 175.528 174.900 0.060 0.000 1.156 124 G CA 0.782 45.913 45.100 0.051 0.000 0.680 124 G HN 2.188 nan 8.290 nan 0.000 0.512 125 S N -1.169 114.582 115.700 0.084 0.000 2.618 125 S HA 0.688 5.112 4.470 -0.075 0.000 0.277 125 S C 0.450 175.107 174.600 0.095 0.000 1.138 125 S CA 0.421 58.664 58.200 0.073 0.000 0.844 125 S CB 1.891 65.128 63.200 0.061 0.000 1.127 125 S HN 0.287 nan 8.310 nan 0.000 0.474 126 Q N 0.131 119.967 119.800 0.059 0.000 2.124 126 Q HA -0.114 4.181 4.340 -0.075 0.000 0.202 126 Q C 0.661 176.718 176.000 0.094 0.000 0.977 126 Q CA 1.852 57.682 55.803 0.045 0.000 0.850 126 Q CB -0.172 28.567 28.738 0.002 0.000 0.901 126 Q HN 0.698 nan 8.270 nan 0.000 0.429 127 D N -0.110 120.337 120.400 0.079 0.000 2.183 127 D HA -0.060 4.535 4.640 -0.075 0.000 0.203 127 D C 1.592 177.949 176.300 0.094 0.000 0.969 127 D CA 1.049 55.095 54.000 0.077 0.000 0.842 127 D CB -0.046 40.789 40.800 0.057 0.000 0.957 127 D HN 0.232 nan 8.370 nan 0.000 0.484 128 A N 0.100 122.983 122.820 0.105 0.000 1.968 128 A HA -0.096 4.179 4.320 -0.075 0.000 0.217 128 A C 2.025 179.684 177.584 0.124 0.000 1.169 128 A CA 0.569 52.663 52.037 0.096 0.000 0.638 128 A CB -0.824 18.227 19.000 0.086 0.000 0.812 128 A HN 0.210 nan 8.150 nan 0.000 0.446 129 F N 0.638 120.607 119.950 0.032 0.000 2.075 129 F HA -0.163 4.310 4.527 -0.090 0.000 0.297 129 F C 2.277 178.098 175.800 0.035 0.000 1.113 129 F CA 2.012 60.038 58.000 0.042 0.000 1.218 129 F CB -0.174 38.844 39.000 0.029 0.000 0.984 129 F HN 0.033 nan 8.300 nan 0.000 0.472 130 V N 0.455 120.522 119.914 0.255 0.000 2.380 130 V HA -0.315 3.760 4.120 -0.075 0.000 0.251 130 V C 2.727 178.858 176.094 0.061 0.000 1.063 130 V CA 1.964 64.344 62.300 0.134 0.000 1.055 130 V CB -1.740 30.135 31.823 0.085 0.000 0.657 130 V HN 0.584 nan 8.190 nan 0.000 0.455 131 G N -0.395 108.436 108.800 0.052 0.000 2.440 131 G HA2 -0.226 3.689 3.960 -0.075 0.000 0.218 131 G HA3 -0.226 3.689 3.960 -0.075 0.000 0.218 131 G C 1.576 176.473 174.900 -0.005 0.000 1.154 131 G CA 0.986 46.103 45.100 0.029 0.000 0.767 131 G HN 0.478 nan 8.290 nan 0.000 0.552 132 L N -0.363 120.831 121.223 -0.048 0.000 2.093 132 L HA -0.013 4.282 4.340 -0.075 0.000 0.208 132 L C 3.096 179.995 176.870 0.048 0.000 1.085 132 L CA 0.827 55.626 54.840 -0.069 0.000 0.755 132 L CB -0.330 41.634 42.059 -0.158 0.000 0.904 132 L HN 0.256 nan 8.230 nan 0.000 0.435 133 M N -0.372 119.227 119.600 -0.002 0.000 2.080 133 M HA -0.228 4.207 4.480 -0.075 0.000 0.260 133 M C 1.906 178.329 176.300 0.205 0.000 1.068 133 M CA 1.738 57.098 55.300 0.099 0.000 1.109 133 M CB -0.528 32.083 32.600 0.017 0.000 1.342 133 M HN 0.260 nan 8.290 nan 0.000 0.405 134 N N -0.097 118.689 118.700 0.144 0.000 2.381 134 N HA -0.054 4.641 4.740 -0.075 0.000 0.182 134 N C 1.746 177.301 175.510 0.076 0.000 1.025 134 N CA 1.053 54.175 53.050 0.121 0.000 0.888 134 N CB -0.224 38.310 38.487 0.077 0.000 0.965 134 N HN 0.249 nan 8.380 nan 0.000 0.438 135 S N 0.157 115.868 115.700 0.019 0.000 2.355 135 S HA -0.042 4.382 4.470 -0.075 0.000 0.222 135 S C 1.681 176.227 174.600 -0.090 0.000 1.031 135 S CA 0.709 58.860 58.200 -0.083 0.000 0.993 135 S CB -0.293 62.779 63.200 -0.212 0.000 0.859 135 S HN 0.398 nan 8.310 nan 0.000 0.453 136 Y N 1.167 121.497 120.300 0.049 0.000 2.293 136 Y HA -0.091 4.425 4.550 -0.057 0.000 0.291 136 Y C 2.401 178.319 175.900 0.029 0.000 1.137 136 Y CA 0.508 58.651 58.100 0.072 0.000 1.202 136 Y CB -0.465 38.088 38.460 0.154 0.000 0.990 136 Y HN 0.039 nan 8.280 nan 0.000 0.537 137 V N 0.438 120.461 119.914 0.181 0.000 2.332 137 V HA -0.346 3.729 4.120 -0.075 0.000 0.248 137 V C 2.163 178.293 176.094 0.059 0.000 1.055 137 V CA 2.101 64.468 62.300 0.111 0.000 1.038 137 V CB -0.529 31.354 31.823 0.099 0.000 0.651 137 V HN 0.538 nan 8.190 nan 0.000 0.450 138 N N -0.143 118.585 118.700 0.047 0.000 2.171 138 N HA -0.099 4.596 4.740 -0.075 0.000 0.184 138 N C 1.920 177.439 175.510 0.016 0.000 1.021 138 N CA 1.430 54.492 53.050 0.021 0.000 0.854 138 N CB -0.038 38.451 38.487 0.004 0.000 0.994 138 N HN 0.468 nan 8.380 nan 0.000 0.426 139 A N 1.114 123.946 122.820 0.019 0.000 1.972 139 A HA -0.051 4.224 4.320 -0.075 0.000 0.219 139 A C 2.053 179.669 177.584 0.053 0.000 1.169 139 A CA 0.897 52.953 52.037 0.032 0.000 0.635 139 A CB -0.475 18.551 19.000 0.044 0.000 0.810 139 A HN 0.258 nan 8.150 nan 0.000 0.446 140 L N -1.154 120.101 121.223 0.053 0.000 2.599 140 L HA 0.196 4.491 4.340 -0.075 0.000 0.230 140 L C 1.616 178.488 176.870 0.004 0.000 1.141 140 L CA 0.482 55.333 54.840 0.019 0.000 0.877 140 L CB -0.214 41.829 42.059 -0.027 0.000 1.009 140 L HN 0.554 nan 8.230 nan 0.000 0.447 141 G N 0.602 109.407 108.800 0.009 0.000 2.153 141 G HA2 -0.275 3.639 3.960 -0.075 0.000 0.252 141 G HA3 -0.275 3.639 3.960 -0.075 0.000 0.252 141 G C 0.223 175.123 174.900 0.001 0.000 0.994 141 G CA -0.234 44.867 45.100 0.002 0.000 0.698 141 G HN 0.248 nan 8.290 nan 0.000 0.521 142 L N -0.053 121.172 121.223 0.004 0.000 2.361 142 L HA 0.298 4.593 4.340 -0.075 0.000 0.278 142 L C 1.461 178.338 176.870 0.012 0.000 1.113 142 L CA -0.480 54.363 54.840 0.004 0.000 0.849 142 L CB 0.690 42.751 42.059 0.003 0.000 1.155 142 L HN -0.064 nan 8.230 nan 0.000 0.452 143 K N 1.662 122.070 120.400 0.014 0.000 2.352 143 K HA 0.124 4.398 4.320 -0.075 0.000 0.194 143 K C 0.342 176.975 176.600 0.054 0.000 1.038 143 K CA 0.497 56.798 56.287 0.023 0.000 1.023 143 K CB 0.308 32.812 32.500 0.007 0.000 0.840 143 K HN 0.533 nan 8.250 nan 0.000 0.519 144 N N 1.196 119.936 118.700 0.066 0.000 2.553 144 N HA 0.103 4.797 4.740 -0.075 0.000 0.298 144 N C -0.968 174.676 175.510 0.224 0.000 1.596 144 N CA 0.089 53.223 53.050 0.140 0.000 0.910 144 N CB 1.514 40.036 38.487 0.058 0.000 1.336 144 N HN -0.125 nan 8.380 nan 0.000 0.497 145 T N 0.011 114.615 114.554 0.084 0.000 2.971 145 T HA 0.266 4.571 4.350 -0.075 0.000 0.304 145 T C -1.341 173.023 174.700 -0.560 0.000 1.038 145 T CA -0.414 61.514 62.100 -0.288 0.000 1.007 145 T CB 2.341 71.061 68.868 -0.247 0.000 1.055 145 T HN 0.214 nan 8.240 nan 0.000 0.451 146 H N 2.689 121.004 119.070 -1.260 0.000 3.087 146 H HA 0.451 4.962 4.556 -0.073 0.000 0.348 146 H C -1.838 172.900 175.328 -0.983 0.000 1.092 146 H CA -0.586 54.870 56.048 -0.987 0.000 1.285 146 H CB 1.057 30.336 29.762 -0.806 0.000 1.875 146 H HN 0.515 nan 8.280 nan 0.000 0.512 147 F N 2.433 121.921 119.950 -0.771 0.000 2.507 147 F HA 0.312 4.798 4.527 -0.069 0.000 0.327 147 F C 1.435 176.919 175.800 -0.526 0.000 1.068 147 F CA -0.401 57.309 58.000 -0.484 0.000 0.965 147 F CB 2.100 40.950 39.000 -0.249 0.000 1.192 147 F HN 0.536 nan 8.300 nan 0.000 0.476 148 Q N -0.167 119.611 119.800 -0.037 0.000 2.422 148 Q HA 0.145 4.440 4.340 -0.075 0.000 0.255 148 Q C 0.088 176.088 176.000 0.000 0.000 0.864 148 Q CA 0.365 56.160 55.803 -0.013 0.000 0.968 148 Q CB 1.310 30.076 28.738 0.046 0.000 1.130 148 Q HN 0.817 nan 8.270 nan 0.000 0.556 149 T N -2.799 111.746 114.554 -0.014 0.000 2.901 149 T HA 0.330 4.635 4.350 -0.075 0.000 0.293 149 T C 0.773 175.340 174.700 -0.222 0.000 1.084 149 T CA -0.471 61.536 62.100 -0.155 0.000 1.008 149 T CB 1.642 70.373 68.868 -0.228 0.000 1.170 149 T HN -0.055 nan 8.240 nan 0.000 0.509 150 V N -0.507 119.168 119.914 -0.398 0.000 3.461 150 V HA 0.158 4.233 4.120 -0.075 0.000 0.267 150 V C 1.412 177.356 176.094 -0.249 0.000 1.186 150 V CA 1.516 63.645 62.300 -0.285 0.000 1.154 150 V CB -1.692 29.940 31.823 -0.319 0.000 0.802 150 V HN 1.060 nan 8.190 nan 0.000 0.474 151 H N -1.336 117.720 119.070 -0.023 0.000 3.360 151 H HA 0.409 4.920 4.556 -0.076 0.000 0.262 151 H C 1.531 176.866 175.328 0.012 0.000 1.149 151 H CA 0.242 56.283 56.048 -0.013 0.000 1.181 151 H CB 0.713 30.468 29.762 -0.011 0.000 1.564 151 H HN 0.575 nan 8.280 nan 0.000 0.565 152 G N 2.143 111.075 108.800 0.221 0.000 2.176 152 G HA2 -0.298 3.617 3.960 -0.075 0.000 0.252 152 G HA3 -0.298 3.617 3.960 -0.075 0.000 0.252 152 G C 0.656 175.678 174.900 0.203 0.000 1.024 152 G CA 0.633 45.851 45.100 0.197 0.000 0.755 152 G HN 0.428 nan 8.290 nan 0.000 0.507 153 L N -0.922 120.483 121.223 0.304 0.000 2.145 153 L HA 0.224 4.519 4.340 -0.075 0.000 0.201 153 L C 1.174 178.093 176.870 0.082 0.000 1.075 153 L CA 1.212 56.116 54.840 0.108 0.000 0.773 153 L CB 0.138 42.156 42.059 -0.067 0.000 0.936 153 L HN 0.142 nan 8.230 nan 0.000 0.451 154 D N -0.069 120.406 120.400 0.125 0.000 2.980 154 D HA 0.292 4.887 4.640 -0.075 0.000 0.333 154 D C -0.200 176.157 176.300 0.095 0.000 1.356 154 D CA 0.177 54.229 54.000 0.088 0.000 0.847 154 D CB 1.189 42.051 40.800 0.105 0.000 1.122 154 D HN 0.108 nan 8.370 nan 0.000 0.475 155 A N 0.831 123.707 122.820 0.093 0.000 3.253 155 A HA 0.247 4.522 4.320 -0.075 0.000 0.290 155 A C 0.735 178.370 177.584 0.085 0.000 0.950 155 A CA -0.462 51.629 52.037 0.091 0.000 0.986 155 A CB 0.298 19.359 19.000 0.102 0.000 1.104 155 A HN -0.144 nan 8.150 nan 0.000 0.481 156 D N 0.813 121.255 120.400 0.071 0.000 2.191 156 D HA -0.195 4.400 4.640 -0.075 0.000 0.195 156 D C 1.913 178.264 176.300 0.085 0.000 1.003 156 D CA 2.435 56.473 54.000 0.063 0.000 0.867 156 D CB 0.125 40.954 40.800 0.049 0.000 0.926 156 D HN 0.574 nan 8.370 nan 0.000 0.450 157 G N -0.018 108.844 108.800 0.103 0.000 2.712 157 G HA2 -0.109 3.806 3.960 -0.075 0.000 0.212 157 G HA3 -0.109 3.806 3.960 -0.075 0.000 0.212 157 G C 0.362 175.382 174.900 0.200 0.000 1.142 157 G CA -0.126 45.064 45.100 0.150 0.000 0.789 157 G HN 0.398 nan 8.290 nan 0.000 0.535 158 Q N -0.061 119.813 119.800 0.124 0.000 2.361 158 Q HA 0.402 4.696 4.340 -0.075 0.000 0.276 158 Q C -0.753 175.298 176.000 0.086 0.000 1.022 158 Q CA -0.384 55.440 55.803 0.035 0.000 0.898 158 Q CB 0.247 29.030 28.738 0.076 0.000 1.246 158 Q HN 0.526 nan 8.270 nan 0.000 0.410 159 Y N -1.453 118.807 120.300 -0.066 0.000 2.571 159 Y HA 0.804 5.310 4.550 -0.073 0.000 0.341 159 Y C -0.887 174.921 175.900 -0.152 0.000 1.076 159 Y CA -0.929 57.127 58.100 -0.073 0.000 1.029 159 Y CB 1.685 40.117 38.460 -0.047 0.000 1.308 159 Y HN 0.839 nan 8.280 nan 0.000 0.461 160 S N 0.702 116.477 115.700 0.125 0.000 2.800 160 S HA 0.862 5.287 4.470 -0.075 0.000 0.293 160 S C -1.491 173.163 174.600 0.089 0.000 1.209 160 S CA -0.114 58.121 58.200 0.059 0.000 0.884 160 S CB 1.027 64.236 63.200 0.015 0.000 1.244 160 S HN 1.549 nan 8.310 nan 0.000 0.540 161 S N 0.013 115.747 115.700 0.056 0.000 2.607 161 S HA 0.779 5.204 4.470 -0.075 0.000 0.273 161 S C 0.915 175.532 174.600 0.029 0.000 1.148 161 S CA -0.109 58.113 58.200 0.036 0.000 0.833 161 S CB 0.861 64.072 63.200 0.018 0.000 1.130 161 S HN 1.426 nan 8.310 nan 0.000 0.470 162 A N 1.468 124.298 122.820 0.017 0.000 1.892 162 A HA -0.137 4.137 4.320 -0.075 0.000 0.218 162 A C 2.172 179.762 177.584 0.011 0.000 1.188 162 A CA 1.949 53.999 52.037 0.021 0.000 0.631 162 A CB -0.985 18.021 19.000 0.009 0.000 0.822 162 A HN 0.892 nan 8.150 nan 0.000 0.447 163 R N -0.587 119.909 120.500 -0.007 0.000 2.073 163 R HA -0.182 4.112 4.340 -0.075 0.000 0.234 163 R C 1.413 177.711 176.300 -0.004 0.000 1.134 163 R CA 1.991 58.084 56.100 -0.012 0.000 0.952 163 R CB -0.378 29.907 30.300 -0.025 0.000 0.850 163 R HN 0.462 nan 8.270 nan 0.000 0.433 164 D N -0.192 120.211 120.400 0.005 0.000 2.178 164 D HA -0.126 4.468 4.640 -0.075 0.000 0.202 164 D C 1.832 178.144 176.300 0.019 0.000 0.974 164 D CA 0.921 54.926 54.000 0.009 0.000 0.841 164 D CB 0.009 40.817 40.800 0.014 0.000 0.953 164 D HN 0.184 nan 8.370 nan 0.000 0.478 165 M N 0.316 119.936 119.600 0.033 0.000 2.200 165 M HA 0.043 4.478 4.480 -0.075 0.000 0.265 165 M C 2.178 178.489 176.300 0.018 0.000 1.066 165 M CA 0.624 55.949 55.300 0.042 0.000 1.127 165 M CB -0.912 31.723 32.600 0.057 0.000 1.379 165 M HN -0.014 nan 8.290 nan 0.000 0.420 166 A N 0.237 123.064 122.820 0.013 0.000 1.902 166 A HA -0.131 4.143 4.320 -0.075 0.000 0.217 166 A C 2.262 179.840 177.584 -0.009 0.000 1.181 166 A CA 1.273 53.312 52.037 0.004 0.000 0.623 166 A CB -0.881 18.122 19.000 0.005 0.000 0.818 166 A HN 0.468 nan 8.150 nan 0.000 0.443 167 L N -0.715 120.497 121.223 -0.018 0.000 2.141 167 L HA -0.135 4.160 4.340 -0.075 0.000 0.209 167 L C 2.426 179.261 176.870 -0.058 0.000 1.094 167 L CA 0.984 55.803 54.840 -0.036 0.000 0.763 167 L CB -0.438 41.599 42.059 -0.037 0.000 0.908 167 L HN 0.387 nan 8.230 nan 0.000 0.437 168 I N -0.344 120.192 120.570 -0.057 0.000 2.252 168 I HA -0.182 3.943 4.170 -0.075 0.000 0.245 168 I C 2.622 178.698 176.117 -0.068 0.000 1.102 168 I CA 1.277 62.515 61.300 -0.104 0.000 1.385 168 I CB -0.754 37.215 38.000 -0.051 0.000 1.064 168 I HN 0.254 nan 8.210 nan 0.000 0.414 169 G N -0.016 108.764 108.800 -0.034 0.000 2.446 169 G HA2 -0.333 3.582 3.960 -0.075 0.000 0.217 169 G HA3 -0.333 3.582 3.960 -0.075 0.000 0.217 169 G C 1.546 176.426 174.900 -0.032 0.000 1.168 169 G CA 0.759 45.839 45.100 -0.034 0.000 0.771 169 G HN 0.399 nan 8.290 nan 0.000 0.551 170 Q N 0.176 119.979 119.800 0.005 0.000 2.096 170 Q HA -0.085 4.210 4.340 -0.075 0.000 0.204 170 Q C 2.818 178.871 176.000 0.087 0.000 0.982 170 Q CA 1.662 57.516 55.803 0.086 0.000 0.850 170 Q CB -0.330 28.426 28.738 0.030 0.000 0.901 170 Q HN 0.421 nan 8.270 nan 0.000 0.422 171 A N 0.686 123.514 122.820 0.012 0.000 1.902 171 A HA -0.167 4.108 4.320 -0.075 0.000 0.217 171 A C 2.061 179.777 177.584 0.220 0.000 1.181 171 A CA 1.188 53.258 52.037 0.055 0.000 0.623 171 A CB -0.715 18.169 19.000 -0.194 0.000 0.818 171 A HN 0.444 nan 8.150 nan 0.000 0.443 172 L N -0.509 120.822 121.223 0.180 0.000 1.989 172 L HA -0.231 4.064 4.340 -0.075 0.000 0.211 172 L C 2.532 179.459 176.870 0.096 0.000 1.071 172 L CA 1.702 56.696 54.840 0.257 0.000 0.749 172 L CB -0.500 41.716 42.059 0.262 0.000 0.890 172 L HN 0.402 nan 8.230 nan 0.000 0.431 173 I N -0.961 119.519 120.570 -0.149 0.000 2.226 173 I HA -0.306 3.819 4.170 -0.075 0.000 0.245 173 I C 2.827 178.905 176.117 -0.066 0.000 1.100 173 I CA 1.266 62.328 61.300 -0.396 0.000 1.374 173 I CB -0.356 37.188 38.000 -0.760 0.000 1.057 173 I HN 0.261 nan 8.210 nan 0.000 0.413 174 R N 0.948 121.530 120.500 0.137 0.000 2.055 174 R HA -0.146 4.149 4.340 -0.075 0.000 0.228 174 R C 1.851 178.219 176.300 0.114 0.000 1.143 174 R CA 1.946 58.160 56.100 0.191 0.000 0.945 174 R CB -0.058 30.339 30.300 0.163 0.000 0.841 174 R HN 0.257 nan 8.270 nan 0.000 0.429 175 D N 0.030 120.510 120.400 0.133 0.000 2.183 175 D HA -0.058 4.536 4.640 -0.075 0.000 0.205 175 D C 0.840 177.146 176.300 0.010 0.000 0.962 175 D CA 1.094 55.148 54.000 0.090 0.000 0.849 175 D CB 0.318 41.215 40.800 0.162 0.000 0.978 175 D HN 0.258 nan 8.370 nan 0.000 0.488 176 V N -1.091 118.834 119.914 0.019 0.000 2.446 176 V HA 0.281 4.355 4.120 -0.075 0.000 0.257 176 V C -2.048 174.083 176.094 0.061 0.000 1.036 176 V CA -1.236 61.052 62.300 -0.019 0.000 1.196 176 V CB 1.143 32.898 31.823 -0.114 0.000 1.446 176 V HN -0.160 nan 8.190 nan 0.000 0.558 177 P HA -0.124 nan 4.420 nan 0.000 0.218 177 P C 1.036 178.402 177.300 0.110 0.000 1.148 177 P CA 1.389 64.548 63.100 0.098 0.000 0.822 177 P CB 0.263 31.996 31.700 0.055 0.000 0.784 178 N N 0.247 118.977 118.700 0.050 0.000 2.244 178 N HA -0.144 4.551 4.740 -0.075 0.000 0.183 178 N C 1.848 177.365 175.510 0.012 0.000 1.016 178 N CA 1.033 54.097 53.050 0.023 0.000 0.866 178 N CB -0.653 37.830 38.487 -0.007 0.000 0.980 178 N HN 0.262 nan 8.380 nan 0.000 0.430 179 E N 0.281 120.497 120.200 0.027 0.000 2.107 179 E HA -0.148 4.157 4.350 -0.075 0.000 0.191 179 E C 1.816 178.431 176.600 0.025 0.000 0.982 179 E CA 0.730 57.131 56.400 0.002 0.000 0.809 179 E CB -0.373 29.341 29.700 0.022 0.000 0.756 179 E HN 0.391 nan 8.360 nan 0.000 0.459 180 Y N 0.960 121.303 120.300 0.071 0.000 2.224 180 Y HA -0.198 4.294 4.550 -0.096 0.000 0.289 180 Y C 2.331 178.311 175.900 0.133 0.000 1.146 180 Y CA 1.912 60.144 58.100 0.219 0.000 1.182 180 Y CB -0.515 38.042 38.460 0.161 0.000 0.983 180 Y HN 0.217 nan 8.280 nan 0.000 0.524 181 S N -0.663 115.037 115.700 -0.001 0.000 2.469 181 S HA -0.203 4.222 4.470 -0.075 0.000 0.238 181 S C 1.879 176.356 174.600 -0.205 0.000 0.998 181 S CA 1.320 59.462 58.200 -0.097 0.000 0.957 181 S CB -0.938 62.250 63.200 -0.020 0.000 0.764 181 S HN 0.421 nan 8.310 nan 0.000 0.514 182 I N 1.105 121.506 120.570 -0.281 0.000 2.361 182 I HA -0.088 4.037 4.170 -0.075 0.000 0.251 182 I C 1.996 177.857 176.117 -0.427 0.000 1.133 182 I CA 1.171 62.244 61.300 -0.379 0.000 1.413 182 I CB -0.525 37.185 38.000 -0.484 0.000 1.073 182 I HN 0.292 nan 8.210 nan 0.000 0.424 183 Y N 0.776 120.862 120.300 -0.356 0.000 2.333 183 Y HA -0.243 4.264 4.550 -0.071 0.000 0.290 183 Y C 2.202 177.946 175.900 -0.260 0.000 1.144 183 Y CA 1.341 59.243 58.100 -0.330 0.000 1.228 183 Y CB -0.484 37.706 38.460 -0.450 0.000 0.985 183 Y HN 0.262 nan 8.280 nan 0.000 0.542 184 K N 0.712 121.025 120.400 -0.145 0.000 2.404 184 K HA 0.049 4.324 4.320 -0.075 0.000 0.194 184 K C -0.312 176.207 176.600 -0.136 0.000 1.023 184 K CA 0.164 56.371 56.287 -0.133 0.000 1.094 184 K CB -0.063 32.356 32.500 -0.135 0.000 0.841 184 K HN 0.203 nan 8.250 nan 0.000 0.523 185 E N 2.179 122.314 120.200 -0.108 0.000 2.265 185 E HA 0.032 4.337 4.350 -0.075 0.000 0.272 185 E C -0.005 176.626 176.600 0.051 0.000 1.067 185 E CA -0.114 56.264 56.400 -0.038 0.000 0.900 185 E CB 1.110 30.801 29.700 -0.016 0.000 1.017 185 E HN 0.213 nan 8.360 nan 0.000 0.431 186 K N 2.213 122.578 120.400 -0.057 0.000 2.155 186 K HA -0.088 4.186 4.320 -0.075 0.000 0.203 186 K C 0.618 177.341 176.600 0.204 0.000 1.052 186 K CA 0.904 57.136 56.287 -0.093 0.000 0.948 186 K CB 0.275 32.514 32.500 -0.434 0.000 0.728 186 K HN 0.451 nan 8.250 nan 0.000 0.448 187 E N -0.327 119.981 120.200 0.179 0.000 2.331 187 E HA 0.358 4.662 4.350 -0.075 0.000 0.275 187 E C -1.513 175.178 176.600 0.153 0.000 0.895 187 E CA -0.838 55.600 56.400 0.064 0.000 0.753 187 E CB 1.170 30.892 29.700 0.036 0.000 1.216 187 E HN -0.031 nan 8.360 nan 0.000 0.434 188 F N -0.926 119.050 119.950 0.043 0.000 2.741 188 F HA 0.521 5.012 4.527 -0.060 0.000 0.313 188 F C -0.937 174.900 175.800 0.062 0.000 1.153 188 F CA -1.084 56.938 58.000 0.036 0.000 0.931 188 F CB 1.209 40.223 39.000 0.024 0.000 1.335 188 F HN 0.120 nan 8.300 nan 0.000 0.460 189 T N 2.203 116.911 114.554 0.256 0.000 2.771 189 T HA 0.497 4.802 4.350 -0.075 0.000 0.291 189 T C -1.623 173.281 174.700 0.340 0.000 0.954 189 T CA 0.044 62.246 62.100 0.171 0.000 1.045 189 T CB 0.389 69.318 68.868 0.102 0.000 0.917 189 T HN 0.553 nan 8.240 nan 0.000 0.484 190 F N 4.563 124.567 119.950 0.090 0.000 2.612 190 F HA 0.434 4.912 4.527 -0.081 0.000 0.332 190 F C 0.372 176.193 175.800 0.034 0.000 1.167 190 F CA -0.838 57.229 58.000 0.112 0.000 0.970 190 F CB 0.876 39.989 39.000 0.189 0.000 1.234 190 F HN 0.586 nan 8.300 nan 0.000 0.453 191 N N 4.211 122.605 118.700 -0.509 0.000 2.754 191 N HA -0.173 4.522 4.740 -0.075 0.000 0.248 191 N C 0.807 176.220 175.510 -0.162 0.000 1.093 191 N CA 1.653 54.461 53.050 -0.404 0.000 0.699 191 N CB -1.105 37.092 38.487 -0.484 0.000 1.016 191 N HN 1.580 nan 8.380 nan 0.000 0.552 192 G N -1.845 106.896 108.800 -0.099 0.000 2.179 192 G HA2 -0.298 3.617 3.960 -0.075 0.000 0.260 192 G HA3 -0.298 3.617 3.960 -0.075 0.000 0.260 192 G C 0.134 175.018 174.900 -0.027 0.000 0.977 192 G CA 0.542 45.611 45.100 -0.051 0.000 0.641 192 G HN 0.560 nan 8.290 nan 0.000 0.533 193 I N -0.035 120.528 120.570 -0.012 0.000 2.474 193 I HA 0.568 4.693 4.170 -0.075 0.000 0.294 193 I C 0.354 176.460 176.117 -0.017 0.000 1.005 193 I CA -1.401 59.894 61.300 -0.008 0.000 1.113 193 I CB 1.661 39.661 38.000 -0.000 0.000 1.289 193 I HN -0.159 nan 8.210 nan 0.000 0.436 194 R N 4.539 125.010 120.500 -0.048 0.000 2.370 194 R HA 0.310 4.604 4.340 -0.075 0.000 0.309 194 R C -0.632 175.569 176.300 -0.165 0.000 1.059 194 R CA -0.137 55.905 56.100 -0.098 0.000 0.981 194 R CB 0.138 30.398 30.300 -0.068 0.000 0.972 194 R HN 0.423 nan 8.270 nan 0.000 0.437 195 Q N 2.602 122.193 119.800 -0.348 0.000 2.394 195 Q HA 0.449 4.744 4.340 -0.075 0.000 0.273 195 Q C -0.575 175.101 176.000 -0.539 0.000 1.089 195 Q CA -0.867 54.675 55.803 -0.434 0.000 0.812 195 Q CB 2.619 31.064 28.738 -0.488 0.000 1.353 195 Q HN 0.447 nan 8.270 nan 0.000 0.438 196 L N 1.592 122.665 121.223 -0.251 0.000 2.325 196 L HA 0.372 4.666 4.340 -0.075 0.000 0.279 196 L C 0.637 177.569 176.870 0.104 0.000 1.054 196 L CA -0.818 53.997 54.840 -0.043 0.000 0.804 196 L CB 0.886 42.951 42.059 0.009 0.000 1.200 196 L HN 0.488 nan 8.230 nan 0.000 0.436 197 N N 2.155 121.079 118.700 0.375 0.000 2.458 197 N HA -0.005 4.690 4.740 -0.075 0.000 0.258 197 N C 0.804 176.528 175.510 0.357 0.000 1.219 197 N CA 0.115 53.437 53.050 0.453 0.000 0.902 197 N CB 0.994 39.741 38.487 0.433 0.000 1.076 197 N HN 0.508 nan 8.380 nan 0.000 0.455 198 R N 1.677 122.324 120.500 0.244 0.000 2.235 198 R HA -0.058 4.237 4.340 -0.075 0.000 0.213 198 R C 0.014 176.426 176.300 0.186 0.000 1.059 198 R CA 0.293 56.493 56.100 0.167 0.000 0.997 198 R CB -0.405 29.972 30.300 0.129 0.000 0.884 198 R HN 0.509 nan 8.270 nan 0.000 0.462 199 N N 1.132 119.982 118.700 0.250 0.000 2.605 199 N HA 0.010 4.705 4.740 -0.075 0.000 0.258 199 N C 0.932 176.651 175.510 0.348 0.000 1.156 199 N CA -0.023 53.162 53.050 0.225 0.000 1.008 199 N CB 0.754 39.343 38.487 0.169 0.000 1.354 199 N HN 0.113 nan 8.380 nan 0.000 0.509 200 G N 2.534 111.483 108.800 0.248 0.000 2.462 200 G HA2 -0.196 3.719 3.960 -0.075 0.000 0.220 200 G HA3 -0.196 3.719 3.960 -0.075 0.000 0.220 200 G C 1.356 176.469 174.900 0.354 0.000 1.121 200 G CA 0.311 45.575 45.100 0.273 0.000 0.758 200 G HN 0.603 nan 8.290 nan 0.000 0.559 201 L N 0.038 121.388 121.223 0.212 0.000 2.353 201 L HA 0.043 4.338 4.340 -0.075 0.000 0.220 201 L C 2.606 179.569 176.870 0.155 0.000 1.133 201 L CA 0.137 55.070 54.840 0.156 0.000 0.798 201 L CB -0.171 41.944 42.059 0.094 0.000 0.922 201 L HN 0.249 nan 8.230 nan 0.000 0.445 202 L N -1.670 119.654 121.223 0.168 0.000 2.265 202 L HA -0.210 4.085 4.340 -0.075 0.000 0.215 202 L C 1.994 178.791 176.870 -0.122 0.000 1.117 202 L CA 1.109 55.918 54.840 -0.052 0.000 0.782 202 L CB -0.398 41.493 42.059 -0.281 0.000 0.914 202 L HN 0.491 nan 8.230 nan 0.000 0.441 203 W N -0.365 120.943 121.300 0.014 0.000 3.290 203 W HA 0.046 4.663 4.660 -0.072 0.000 0.287 203 W C 0.715 177.238 176.519 0.007 0.000 1.288 203 W CA -0.330 57.021 57.345 0.010 0.000 1.725 203 W CB 0.113 29.577 29.460 0.007 0.000 1.103 203 W HN 0.044 nan 8.180 nan 0.000 0.670 204 D N 1.093 121.609 120.400 0.193 0.000 2.358 204 D HA -0.028 4.567 4.640 -0.075 0.000 0.258 204 D C 0.422 176.765 176.300 0.071 0.000 1.223 204 D CA 0.483 54.554 54.000 0.118 0.000 0.886 204 D CB 0.492 41.348 40.800 0.093 0.000 1.120 204 D HN 0.091 nan 8.370 nan 0.000 0.482 205 N N 1.449 120.187 118.700 0.062 0.000 2.398 205 N HA -0.099 4.596 4.740 -0.075 0.000 0.188 205 N C 1.622 177.143 175.510 0.017 0.000 1.122 205 N CA -0.041 53.028 53.050 0.033 0.000 0.866 205 N CB 0.409 38.917 38.487 0.034 0.000 0.970 205 N HN 0.278 nan 8.380 nan 0.000 0.462 206 S N -0.126 115.588 115.700 0.024 0.000 2.421 206 S HA 0.141 4.565 4.470 -0.075 0.000 0.224 206 S C 0.541 175.144 174.600 0.005 0.000 1.035 206 S CA 0.099 58.307 58.200 0.014 0.000 0.953 206 S CB 0.247 63.462 63.200 0.025 0.000 0.810 206 S HN 0.104 nan 8.310 nan 0.000 0.497 207 L N 1.661 122.898 121.223 0.023 0.000 2.330 207 L HA 0.492 4.787 4.340 -0.075 0.000 0.271 207 L C -0.989 175.889 176.870 0.013 0.000 1.013 207 L CA -0.891 53.966 54.840 0.027 0.000 0.816 207 L CB 1.755 43.864 42.059 0.084 0.000 1.287 207 L HN 0.209 nan 8.230 nan 0.000 0.435 208 N N 1.437 120.136 118.700 -0.002 0.000 2.918 208 N HA 0.247 4.942 4.740 -0.075 0.000 0.247 208 N C -1.062 174.470 175.510 0.038 0.000 1.117 208 N CA -0.356 52.694 53.050 -0.001 0.000 1.005 208 N CB 0.951 39.421 38.487 -0.028 0.000 1.297 208 N HN 0.109 nan 8.380 nan 0.000 0.513 209 V N 1.805 121.743 119.914 0.041 0.000 2.465 209 V HA 0.147 4.222 4.120 -0.075 0.000 0.279 209 V C 0.382 176.491 176.094 0.025 0.000 1.045 209 V CA -0.238 62.096 62.300 0.057 0.000 0.938 209 V CB 1.345 33.207 31.823 0.066 0.000 0.986 209 V HN 0.680 nan 8.190 nan 0.000 0.467 210 D N 1.922 122.351 120.400 0.049 0.000 2.540 210 D HA 0.389 4.983 4.640 -0.075 0.000 0.229 210 D C 0.239 176.526 176.300 -0.022 0.000 1.250 210 D CA 0.282 54.289 54.000 0.012 0.000 0.817 210 D CB 0.911 41.736 40.800 0.042 0.000 1.060 210 D HN 0.688 nan 8.370 nan 0.000 0.508 211 G N -0.802 108.015 108.800 0.029 0.000 2.506 211 G HA2 0.493 4.408 3.960 -0.075 0.000 0.292 211 G HA3 0.493 4.408 3.960 -0.075 0.000 0.292 211 G C -0.418 174.481 174.900 -0.003 0.000 1.425 211 G CA -0.661 44.420 45.100 -0.032 0.000 0.788 211 G HN 0.021 nan 8.290 nan 0.000 0.490 212 I N -1.527 119.005 120.570 -0.063 0.000 3.685 212 I HA 0.403 4.528 4.170 -0.075 0.000 0.258 212 I C -0.051 175.937 176.117 -0.215 0.000 1.135 212 I CA 0.038 61.170 61.300 -0.280 0.000 1.436 212 I CB 1.143 38.976 38.000 -0.278 0.000 1.670 212 I HN 0.315 nan 8.210 nan 0.000 0.424 213 K N 1.210 121.564 120.400 -0.075 0.000 2.565 213 K HA 0.429 4.704 4.320 -0.075 0.000 0.251 213 K C -0.983 175.650 176.600 0.054 0.000 0.956 213 K CA -0.109 56.190 56.287 0.021 0.000 0.809 213 K CB 2.051 34.562 32.500 0.019 0.000 1.267 213 K HN 0.041 nan 8.250 nan 0.000 0.438 214 T N 1.478 116.083 114.554 0.085 0.000 2.918 214 T HA 0.892 5.197 4.350 -0.075 0.000 0.286 214 T C -0.758 174.010 174.700 0.113 0.000 1.026 214 T CA -0.310 61.850 62.100 0.100 0.000 1.031 214 T CB 1.053 69.983 68.868 0.103 0.000 1.046 214 T HN 0.690 nan 8.240 nan 0.000 0.479 215 G N 2.354 111.232 108.800 0.131 0.000 2.742 215 G HA2 0.534 4.449 3.960 -0.075 0.000 0.296 215 G HA3 0.534 4.449 3.960 -0.075 0.000 0.296 215 G C -2.064 172.925 174.900 0.147 0.000 1.436 215 G CA -0.485 44.691 45.100 0.125 0.000 0.928 215 G HN 0.861 nan 8.290 nan 0.000 0.520 216 H N 0.217 119.289 119.070 0.004 0.000 2.856 216 H HA 0.752 5.262 4.556 -0.076 0.000 0.355 216 H C -1.006 174.258 175.328 -0.107 0.000 1.079 216 H CA 0.073 56.051 56.048 -0.118 0.000 1.240 216 H CB 2.409 32.018 29.762 -0.254 0.000 1.701 216 H HN 0.859 nan 8.280 nan 0.000 0.527 217 T N 1.350 115.423 114.554 -0.803 0.000 2.903 217 T HA 0.179 4.484 4.350 -0.075 0.000 0.299 217 T C 0.361 174.595 174.700 -0.776 0.000 1.093 217 T CA -0.803 60.982 62.100 -0.526 0.000 1.002 217 T CB 1.897 70.634 68.868 -0.217 0.000 1.127 217 T HN 0.352 nan 8.240 nan 0.000 0.488 218 D N 1.158 121.372 120.400 -0.310 0.000 2.133 218 D HA -0.112 4.483 4.640 -0.075 0.000 0.195 218 D C 1.894 178.101 176.300 -0.156 0.000 0.997 218 D CA 1.834 55.745 54.000 -0.149 0.000 0.840 218 D CB -0.049 40.741 40.800 -0.017 0.000 0.947 218 D HN 0.764 nan 8.370 nan 0.000 0.452 219 K N 0.983 121.303 120.400 -0.133 0.000 2.031 219 K HA 0.093 4.367 4.320 -0.075 0.000 0.205 219 K C 1.816 178.356 176.600 -0.099 0.000 1.049 219 K CA 1.477 57.713 56.287 -0.086 0.000 0.939 219 K CB -0.645 31.825 32.500 -0.049 0.000 0.717 219 K HN 0.045 nan 8.250 nan 0.000 0.438 220 A N 0.682 123.415 122.820 -0.146 0.000 2.218 220 A HA 0.475 4.750 4.320 -0.075 0.000 0.209 220 A C 1.140 178.637 177.584 -0.144 0.000 1.168 220 A CA 0.408 52.377 52.037 -0.112 0.000 0.804 220 A CB -0.935 18.017 19.000 -0.080 0.000 0.834 220 A HN 0.596 nan 8.150 nan 0.000 0.482 221 G N -1.341 107.290 108.800 -0.283 0.000 2.645 221 G HA2 -0.239 3.676 3.960 -0.075 0.000 0.239 221 G HA3 -0.239 3.676 3.960 -0.075 0.000 0.239 221 G C -0.329 174.411 174.900 -0.267 0.000 1.331 221 G CA -0.059 44.897 45.100 -0.240 0.000 0.890 221 G HN 0.458 nan 8.290 nan 0.000 0.572 222 Y N 1.246 121.648 120.300 0.170 0.000 2.309 222 Y HA 0.509 5.013 4.550 -0.076 0.000 0.327 222 Y C 0.979 176.933 175.900 0.091 0.000 1.172 222 Y CA 0.381 58.599 58.100 0.197 0.000 1.280 222 Y CB 1.246 39.805 38.460 0.166 0.000 1.234 222 Y HN 0.629 nan 8.280 nan 0.000 0.512 223 N N 2.536 121.364 118.700 0.213 0.000 2.260 223 N HA 0.612 5.307 4.740 -0.075 0.000 0.293 223 N C -2.181 173.403 175.510 0.123 0.000 1.058 223 N CA -0.711 52.420 53.050 0.135 0.000 0.824 223 N CB 2.252 40.791 38.487 0.088 0.000 1.551 223 N HN 0.377 nan 8.380 nan 0.000 0.475 224 L N 1.694 122.975 121.223 0.097 0.000 2.543 224 L HA 0.609 4.904 4.340 -0.075 0.000 0.265 224 L C -1.936 174.968 176.870 0.056 0.000 0.945 224 L CA -0.665 54.221 54.840 0.075 0.000 0.869 224 L CB 1.882 43.982 42.059 0.068 0.000 1.294 224 L HN 0.347 nan 8.230 nan 0.000 0.405 225 V N 4.619 124.556 119.914 0.039 0.000 2.384 225 V HA 0.951 5.025 4.120 -0.075 0.000 0.287 225 V C 0.233 176.334 176.094 0.012 0.000 1.020 225 V CA 0.128 62.442 62.300 0.022 0.000 0.850 225 V CB 1.042 32.867 31.823 0.005 0.000 0.987 225 V HN 1.023 nan 8.190 nan 0.000 0.436 226 A N 3.787 126.621 122.820 0.023 0.000 2.423 226 A HA 0.950 5.225 4.320 -0.075 0.000 0.304 226 A C -0.483 177.123 177.584 0.038 0.000 1.104 226 A CA -0.636 51.420 52.037 0.032 0.000 0.757 226 A CB 2.236 21.262 19.000 0.043 0.000 1.313 226 A HN 0.739 nan 8.150 nan 0.000 0.423 227 S N -0.802 114.935 115.700 0.061 0.000 2.548 227 S HA 0.777 5.201 4.470 -0.075 0.000 0.276 227 S C -0.767 173.894 174.600 0.102 0.000 1.129 227 S CA 0.259 58.498 58.200 0.065 0.000 0.931 227 S CB 1.372 64.598 63.200 0.044 0.000 1.068 227 S HN 2.149 nan 8.310 nan 0.000 0.480 228 A N 2.337 125.237 122.820 0.133 0.000 2.515 228 A HA 0.938 5.213 4.320 -0.075 0.000 0.296 228 A C -0.270 177.505 177.584 0.318 0.000 1.094 228 A CA -0.604 51.562 52.037 0.215 0.000 0.718 228 A CB 1.584 20.764 19.000 0.300 0.000 1.307 228 A HN 1.104 nan 8.150 nan 0.000 0.408 229 T N -1.678 113.012 114.554 0.227 0.000 2.916 229 T HA 0.785 5.090 4.350 -0.075 0.000 0.292 229 T C -0.808 173.830 174.700 -0.104 0.000 1.055 229 T CA -0.543 61.660 62.100 0.171 0.000 1.009 229 T CB 1.942 70.844 68.868 0.056 0.000 1.118 229 T HN 0.593 nan 8.240 nan 0.000 0.497 230 E N 0.384 120.461 120.200 -0.205 0.000 2.621 230 E HA 0.477 4.782 4.350 -0.075 0.000 0.263 230 E C 0.691 177.201 176.600 -0.150 0.000 1.033 230 E CA 0.091 56.253 56.400 -0.396 0.000 0.778 230 E CB 0.408 29.538 29.700 -0.951 0.000 1.426 230 E HN 1.224 nan 8.360 nan 0.000 0.394 231 G N 2.894 111.640 108.800 -0.090 0.000 2.595 231 G HA2 -0.411 3.504 3.960 -0.075 0.000 0.297 231 G HA3 -0.411 3.504 3.960 -0.075 0.000 0.297 231 G C 0.753 175.658 174.900 0.009 0.000 1.181 231 G CA 0.578 45.658 45.100 -0.034 0.000 0.963 231 G HN 0.530 nan 8.290 nan 0.000 0.541 232 Q N 0.467 120.290 119.800 0.038 0.000 2.319 232 Q HA 0.386 4.681 4.340 -0.075 0.000 0.202 232 Q C 1.403 177.464 176.000 0.102 0.000 0.896 232 Q CA 0.539 56.385 55.803 0.072 0.000 0.942 232 Q CB 0.501 29.291 28.738 0.086 0.000 1.083 232 Q HN 0.688 nan 8.270 nan 0.000 0.510 233 M N 1.487 121.161 119.600 0.123 0.000 2.300 233 M HA 0.379 4.814 4.480 -0.075 0.000 0.348 233 M C -1.008 175.444 176.300 0.253 0.000 1.151 233 M CA -0.445 54.973 55.300 0.196 0.000 1.046 233 M CB 1.799 34.565 32.600 0.277 0.000 1.647 233 M HN -0.042 nan 8.290 nan 0.000 0.451 234 R N 5.328 125.944 120.500 0.193 0.000 2.561 234 R HA 0.710 5.005 4.340 -0.075 0.000 0.297 234 R C -2.147 174.207 176.300 0.090 0.000 0.969 234 R CA -0.567 55.631 56.100 0.163 0.000 0.879 234 R CB 1.470 31.784 30.300 0.023 0.000 1.178 234 R HN 0.820 nan 8.270 nan 0.000 0.445 235 L N 5.069 126.302 121.223 0.016 0.000 2.341 235 L HA 0.620 4.915 4.340 -0.075 0.000 0.267 235 L C -0.492 176.356 176.870 -0.036 0.000 1.009 235 L CA -1.114 53.662 54.840 -0.107 0.000 0.819 235 L CB 2.308 44.133 42.059 -0.389 0.000 1.323 235 L HN 0.564 nan 8.230 nan 0.000 0.425 236 I N 1.275 121.830 120.570 -0.025 0.000 2.466 236 I HA 0.323 4.448 4.170 -0.075 0.000 0.289 236 I C -0.331 175.788 176.117 0.003 0.000 1.026 236 I CA -0.208 61.091 61.300 -0.001 0.000 1.078 236 I CB 2.212 40.220 38.000 0.014 0.000 1.249 236 I HN 0.631 nan 8.210 nan 0.000 0.429 237 S N 4.656 120.366 115.700 0.017 0.000 2.568 237 S HA 0.931 5.355 4.470 -0.075 0.000 0.302 237 S C -0.616 174.010 174.600 0.043 0.000 1.082 237 S CA -0.744 57.477 58.200 0.035 0.000 1.009 237 S CB 2.387 65.606 63.200 0.032 0.000 1.069 237 S HN 0.735 nan 8.310 nan 0.000 0.500 238 A N 1.630 124.490 122.820 0.066 0.000 2.375 238 A HA 0.707 4.982 4.320 -0.075 0.000 0.295 238 A C -1.211 176.436 177.584 0.104 0.000 1.066 238 A CA -0.704 51.374 52.037 0.069 0.000 0.722 238 A CB 1.326 20.359 19.000 0.055 0.000 1.206 238 A HN 0.966 nan 8.150 nan 0.000 0.435 239 V N 3.935 123.905 119.914 0.094 0.000 2.443 239 V HA 0.512 4.587 4.120 -0.075 0.000 0.293 239 V C -0.254 175.904 176.094 0.106 0.000 1.021 239 V CA -0.075 62.294 62.300 0.115 0.000 0.848 239 V CB 1.322 33.188 31.823 0.073 0.000 0.998 239 V HN 0.966 nan 8.190 nan 0.000 0.424 240 M N 2.720 122.385 119.600 0.109 0.000 2.456 240 M HA 0.642 5.077 4.480 -0.075 0.000 0.324 240 M C 0.920 177.275 176.300 0.092 0.000 1.124 240 M CA -0.298 55.057 55.300 0.091 0.000 0.959 240 M CB 2.062 34.705 32.600 0.071 0.000 1.692 240 M HN 0.855 nan 8.290 nan 0.000 0.444 241 G N 1.719 110.571 108.800 0.087 0.000 2.246 241 G HA2 -0.169 3.746 3.960 -0.075 0.000 0.273 241 G HA3 -0.169 3.746 3.960 -0.075 0.000 0.273 241 G C 0.236 175.211 174.900 0.125 0.000 1.055 241 G CA 0.012 45.161 45.100 0.082 0.000 0.851 241 G HN 1.156 nan 8.290 nan 0.000 0.500 242 G N -0.961 107.944 108.800 0.175 0.000 2.380 242 G HA2 0.394 4.309 3.960 -0.075 0.000 0.242 242 G HA3 0.394 4.309 3.960 -0.075 0.000 0.242 242 G C 0.871 175.943 174.900 0.288 0.000 1.298 242 G CA 0.051 45.269 45.100 0.198 0.000 0.878 242 G HN 0.541 nan 8.290 nan 0.000 0.542 243 R N 0.071 120.691 120.500 0.200 0.000 2.140 243 R HA 0.097 4.392 4.340 -0.075 0.000 0.213 243 R C 1.501 177.968 176.300 0.279 0.000 1.059 243 R CA 1.253 57.482 56.100 0.215 0.000 1.000 243 R CB 0.177 30.550 30.300 0.122 0.000 0.910 243 R HN 0.659 nan 8.270 nan 0.000 0.455 244 T N -3.855 110.793 114.554 0.158 0.000 2.924 244 T HA 0.197 4.502 4.350 -0.075 0.000 0.291 244 T C 0.449 174.940 174.700 -0.348 0.000 1.045 244 T CA -0.904 61.244 62.100 0.080 0.000 1.015 244 T CB 1.619 70.510 68.868 0.039 0.000 1.103 244 T HN 0.044 nan 8.240 nan 0.000 0.496 245 F N 1.706 121.412 119.950 -0.408 0.000 2.134 245 F HA 0.132 4.614 4.527 -0.075 0.000 0.299 245 F C 2.287 177.828 175.800 -0.432 0.000 1.097 245 F CA 1.333 58.941 58.000 -0.654 0.000 1.264 245 F CB -0.198 38.701 39.000 -0.168 0.000 1.001 245 F HN 0.619 nan 8.300 nan 0.000 0.479 246 K N -0.263 120.104 120.400 -0.054 0.000 2.209 246 K HA -0.061 4.214 4.320 -0.075 0.000 0.204 246 K C 1.989 178.465 176.600 -0.208 0.000 1.048 246 K CA 1.085 57.320 56.287 -0.086 0.000 0.940 246 K CB -0.589 31.927 32.500 0.027 0.000 0.729 246 K HN 0.433 nan 8.250 nan 0.000 0.451 247 G N 0.781 109.436 108.800 -0.242 0.000 3.088 247 G HA2 -0.110 3.804 3.960 -0.075 0.000 0.217 247 G HA3 -0.110 3.804 3.960 -0.075 0.000 0.217 247 G C 1.106 175.854 174.900 -0.255 0.000 1.159 247 G CA -0.290 44.691 45.100 -0.198 0.000 0.760 247 G HN 0.252 nan 8.290 nan 0.000 0.550 248 R N 0.572 120.801 120.500 -0.452 0.000 2.159 248 R HA -0.034 4.261 4.340 -0.075 0.000 0.237 248 R C 1.416 177.594 176.300 -0.203 0.000 1.131 248 R CA 1.809 57.664 56.100 -0.408 0.000 0.982 248 R CB -0.237 29.650 30.300 -0.689 0.000 0.868 248 R HN 0.404 nan 8.270 nan 0.000 0.453 249 E N 0.015 120.095 120.200 -0.201 0.000 2.367 249 E HA 0.187 4.492 4.350 -0.075 0.000 0.204 249 E C 1.954 178.510 176.600 -0.073 0.000 0.840 249 E CA 0.355 56.693 56.400 -0.103 0.000 1.051 249 E CB 0.231 29.876 29.700 -0.091 0.000 1.051 249 E HN 0.369 nan 8.360 nan 0.000 0.509 250 A N 1.998 124.760 122.820 -0.096 0.000 1.933 250 A HA -0.204 4.071 4.320 -0.075 0.000 0.218 250 A C 1.975 179.525 177.584 -0.057 0.000 1.175 250 A CA 1.297 53.296 52.037 -0.063 0.000 0.628 250 A CB -0.273 18.686 19.000 -0.069 0.000 0.814 250 A HN 0.040 nan 8.150 nan 0.000 0.444 251 E N 0.339 120.492 120.200 -0.077 0.000 2.077 251 E HA -0.107 4.198 4.350 -0.075 0.000 0.193 251 E C 2.306 178.855 176.600 -0.085 0.000 0.989 251 E CA 1.475 57.822 56.400 -0.089 0.000 0.800 251 E CB -0.570 29.074 29.700 -0.095 0.000 0.746 251 E HN 0.571 nan 8.360 nan 0.000 0.452 252 S N 0.965 116.634 115.700 -0.053 0.000 2.387 252 S HA -0.103 4.322 4.470 -0.075 0.000 0.226 252 S C 1.881 176.484 174.600 0.004 0.000 1.026 252 S CA 1.011 59.195 58.200 -0.027 0.000 0.972 252 S CB -0.021 63.178 63.200 -0.001 0.000 0.814 252 S HN 0.224 nan 8.310 nan 0.000 0.477 253 K N 1.825 122.232 120.400 0.012 0.000 2.032 253 K HA -0.143 4.131 4.320 -0.075 0.000 0.209 253 K C 2.237 178.875 176.600 0.063 0.000 1.048 253 K CA 1.338 57.653 56.287 0.046 0.000 0.927 253 K CB -0.159 32.362 32.500 0.036 0.000 0.712 253 K HN 0.141 nan 8.250 nan 0.000 0.441 254 K N 0.588 121.006 120.400 0.031 0.000 2.063 254 K HA -0.183 4.091 4.320 -0.075 0.000 0.208 254 K C 2.209 178.862 176.600 0.088 0.000 1.048 254 K CA 1.313 57.629 56.287 0.047 0.000 0.928 254 K CB -0.145 32.347 32.500 -0.013 0.000 0.713 254 K HN 0.145 nan 8.250 nan 0.000 0.442 255 L N 1.517 122.749 121.223 0.015 0.000 2.027 255 L HA -0.116 4.178 4.340 -0.075 0.000 0.206 255 L C 2.099 179.078 176.870 0.182 0.000 1.074 255 L CA 1.395 56.251 54.840 0.026 0.000 0.745 255 L CB -0.358 41.633 42.059 -0.114 0.000 0.898 255 L HN 0.174 nan 8.230 nan 0.000 0.433 256 L N -1.548 119.744 121.223 0.116 0.000 2.056 256 L HA -0.193 4.102 4.340 -0.075 0.000 0.207 256 L C 2.354 179.325 176.870 0.168 0.000 1.078 256 L CA 1.643 56.533 54.840 0.083 0.000 0.749 256 L CB -1.074 41.050 42.059 0.109 0.000 0.901 256 L HN 0.217 nan 8.230 nan 0.000 0.433 257 T N -1.262 113.440 114.554 0.247 0.000 2.746 257 T HA -0.247 4.058 4.350 -0.075 0.000 0.267 257 T C 1.379 176.253 174.700 0.290 0.000 1.039 257 T CA 1.540 63.809 62.100 0.283 0.000 1.142 257 T CB -0.338 68.648 68.868 0.197 0.000 0.866 257 T HN 0.519 nan 8.240 nan 0.000 0.444 258 W N 1.794 123.172 121.300 0.131 0.000 2.335 258 W HA -0.077 4.537 4.660 -0.077 0.000 0.311 258 W C 2.367 179.057 176.519 0.285 0.000 1.213 258 W CA 1.358 58.834 57.345 0.220 0.000 1.274 258 W CB -0.862 28.736 29.460 0.230 0.000 1.148 258 W HN 0.237 nan 8.180 nan 0.000 0.498 259 G N -0.026 108.990 108.800 0.360 0.000 2.446 259 G HA2 -0.330 3.585 3.960 -0.075 0.000 0.217 259 G HA3 -0.330 3.585 3.960 -0.075 0.000 0.217 259 G C 1.489 176.415 174.900 0.044 0.000 1.168 259 G CA 1.164 46.346 45.100 0.137 0.000 0.771 259 G HN 0.390 nan 8.290 nan 0.000 0.551 260 F N 0.361 120.359 119.950 0.080 0.000 2.216 260 F HA 0.043 4.523 4.527 -0.078 0.000 0.300 260 F C 2.826 178.554 175.800 -0.121 0.000 1.085 260 F CA 1.077 59.080 58.000 0.005 0.000 1.326 260 F CB 0.041 39.044 39.000 0.005 0.000 1.027 260 F HN 0.031 nan 8.300 nan 0.000 0.497 261 R N -0.077 120.377 120.500 -0.078 0.000 2.090 261 R HA -0.094 4.201 4.340 -0.075 0.000 0.228 261 R C 1.413 177.283 176.300 -0.718 0.000 1.110 261 R CA 1.432 57.257 56.100 -0.458 0.000 0.973 261 R CB -0.221 29.640 30.300 -0.731 0.000 0.869 261 R HN 0.264 nan 8.270 nan 0.000 0.440 262 F N -1.283 118.401 119.950 -0.444 0.000 2.704 262 F HA 0.302 4.783 4.527 -0.076 0.000 0.304 262 F C -0.181 175.009 175.800 -1.017 0.000 1.094 262 F CA -0.389 57.139 58.000 -0.787 0.000 1.275 262 F CB 0.619 38.915 39.000 -1.173 0.000 1.073 262 F HN -0.167 nan 8.300 nan 0.000 0.586 263 F N 0.369 120.263 119.950 -0.094 0.000 2.588 263 F HA 0.437 4.919 4.527 -0.074 0.000 0.314 263 F C -0.274 175.524 175.800 -0.004 0.000 1.069 263 F CA -1.326 56.640 58.000 -0.057 0.000 0.931 263 F CB 1.618 40.562 39.000 -0.095 0.000 1.260 263 F HN -0.181 nan 8.300 nan 0.000 0.465 264 E N -0.160 120.161 120.200 0.201 0.000 2.340 264 E HA 0.622 4.927 4.350 -0.075 0.000 0.273 264 E C -1.754 174.927 176.600 0.135 0.000 0.891 264 E CA -0.993 55.495 56.400 0.147 0.000 0.757 264 E CB 2.258 32.012 29.700 0.089 0.000 1.231 264 E HN 0.439 nan 8.360 nan 0.000 0.439 265 T N 1.629 116.260 114.554 0.128 0.000 2.779 265 T HA 0.453 4.757 4.350 -0.075 0.000 0.280 265 T C -0.257 174.516 174.700 0.122 0.000 0.987 265 T CA -0.625 61.547 62.100 0.120 0.000 0.966 265 T CB 1.132 70.075 68.868 0.126 0.000 0.933 265 T HN 0.483 nan 8.240 nan 0.000 0.442 266 V N 1.499 121.466 119.914 0.088 0.000 2.769 266 V HA 0.760 4.835 4.120 -0.075 0.000 0.312 266 V C -0.261 175.829 176.094 -0.006 0.000 1.058 266 V CA -1.108 61.219 62.300 0.046 0.000 0.952 266 V CB 2.002 33.828 31.823 0.006 0.000 1.019 266 V HN 0.701 nan 8.190 nan 0.000 0.445 267 N N 3.534 122.188 118.700 -0.077 0.000 2.918 267 N HA 0.476 5.171 4.740 -0.075 0.000 0.270 267 N C -1.257 174.140 175.510 -0.188 0.000 1.536 267 N CA -1.982 50.889 53.050 -0.299 0.000 0.877 267 N CB 1.067 39.350 38.487 -0.341 0.000 1.190 267 N HN 0.631 nan 8.380 nan 0.000 0.492 268 P HA 0.003 nan 4.420 nan 0.000 0.223 268 P C -0.420 176.913 177.300 0.054 0.000 1.151 268 P CA 0.443 63.542 63.100 -0.003 0.000 0.787 268 P CB 0.717 32.439 31.700 0.036 0.000 0.788 269 L N -1.176 120.024 121.223 -0.038 0.000 2.588 269 L HA 0.397 4.691 4.340 -0.075 0.000 0.263 269 L C -1.151 175.670 176.870 -0.082 0.000 0.935 269 L CA -0.793 54.051 54.840 0.006 0.000 0.891 269 L CB 2.087 44.194 42.059 0.080 0.000 1.318 269 L HN -0.305 nan 8.230 nan 0.000 0.409 270 K N 3.002 123.371 120.400 -0.053 0.000 2.123 270 K HA 0.683 4.958 4.320 -0.075 0.000 0.248 270 K C -0.793 175.796 176.600 -0.018 0.000 0.969 270 K CA -0.987 55.265 56.287 -0.059 0.000 0.882 270 K CB 2.467 34.942 32.500 -0.042 0.000 1.080 270 K HN 0.492 nan 8.250 nan 0.000 0.441 271 V N 0.737 120.643 119.914 -0.012 0.000 2.655 271 V HA 0.305 4.380 4.120 -0.075 0.000 0.300 271 V C 0.910 177.008 176.094 0.006 0.000 1.044 271 V CA 1.652 63.951 62.300 -0.001 0.000 1.095 271 V CB -0.058 31.766 31.823 0.002 0.000 0.952 271 V HN 1.061 nan 8.190 nan 0.000 0.485 272 G N 4.311 113.116 108.800 0.008 0.000 2.258 272 G HA2 -0.197 3.717 3.960 -0.075 0.000 0.233 272 G HA3 -0.197 3.717 3.960 -0.075 0.000 0.233 272 G C 0.244 175.153 174.900 0.015 0.000 1.006 272 G CA 0.243 45.349 45.100 0.010 0.000 0.620 272 G HN 0.836 nan 8.290 nan 0.000 0.511 273 K N 1.496 121.908 120.400 0.021 0.000 2.276 273 K HA 0.327 4.602 4.320 -0.075 0.000 0.283 273 K C 0.207 176.834 176.600 0.046 0.000 1.044 273 K CA -0.468 55.838 56.287 0.031 0.000 0.944 273 K CB 1.582 34.104 32.500 0.036 0.000 1.012 273 K HN 0.548 nan 8.250 nan 0.000 0.472 274 E N 3.397 123.618 120.200 0.034 0.000 2.104 274 E HA -0.037 4.268 4.350 -0.075 0.000 0.278 274 E C 0.212 176.845 176.600 0.055 0.000 1.127 274 E CA -0.113 56.306 56.400 0.031 0.000 0.897 274 E CB 0.145 29.844 29.700 -0.001 0.000 1.043 274 E HN 0.515 nan 8.360 nan 0.000 0.410 275 F N 4.678 124.581 119.950 -0.078 0.000 2.206 275 F HA 0.148 4.630 4.527 -0.075 0.000 0.298 275 F C 0.362 176.094 175.800 -0.112 0.000 1.090 275 F CA 1.000 58.949 58.000 -0.085 0.000 1.323 275 F CB 0.449 39.379 39.000 -0.117 0.000 1.028 275 F HN 0.481 nan 8.300 nan 0.000 0.492 276 A N -0.770 121.978 122.820 -0.121 0.000 2.606 276 A HA 0.569 4.844 4.320 -0.075 0.000 0.293 276 A C -1.183 176.326 177.584 -0.124 0.000 1.082 276 A CA -0.447 51.461 52.037 -0.216 0.000 0.685 276 A CB 1.045 19.789 19.000 -0.426 0.000 1.284 276 A HN 0.002 nan 8.150 nan 0.000 0.408 277 S N -0.452 115.205 115.700 -0.073 0.000 2.503 277 S HA 0.720 5.145 4.470 -0.075 0.000 0.301 277 S C -0.944 173.658 174.600 0.003 0.000 1.087 277 S CA -0.224 57.957 58.200 -0.030 0.000 1.042 277 S CB 1.360 64.552 63.200 -0.015 0.000 1.043 277 S HN 0.806 nan 8.310 nan 0.000 0.489 278 E N 3.007 123.212 120.200 0.009 0.000 2.343 278 E HA 0.569 4.874 4.350 -0.075 0.000 0.278 278 E C -2.949 173.674 176.600 0.038 0.000 0.910 278 E CA -2.043 54.377 56.400 0.035 0.000 0.757 278 E CB 1.849 31.564 29.700 0.026 0.000 1.218 278 E HN 0.260 nan 8.360 nan 0.000 0.435 279 P HA 0.154 nan 4.420 nan 0.000 0.271 279 P C -1.012 176.340 177.300 0.088 0.000 1.216 279 P CA -0.296 62.862 63.100 0.098 0.000 0.776 279 P CB 0.754 32.546 31.700 0.153 0.000 0.881 280 V N 3.700 123.702 119.914 0.147 0.000 2.656 280 V HA 0.415 4.489 4.120 -0.075 0.000 0.307 280 V C -0.721 175.571 176.094 0.329 0.000 1.051 280 V CA -0.477 61.917 62.300 0.156 0.000 0.893 280 V CB 1.586 33.476 31.823 0.112 0.000 0.999 280 V HN 0.522 nan 8.190 nan 0.000 0.426 281 W N 3.722 125.018 121.300 -0.006 0.000 2.512 281 W HA 0.666 5.281 4.660 -0.075 0.000 0.335 281 W C 0.650 177.047 176.519 -0.203 0.000 1.088 281 W CA -1.685 55.475 57.345 -0.309 0.000 1.236 281 W CB 0.036 29.159 29.460 -0.561 0.000 1.307 281 W HN 0.662 nan 8.180 nan 0.000 0.567 282 F N -0.550 119.514 119.950 0.190 0.000 2.953 282 F HA -0.215 4.267 4.527 -0.076 0.000 0.292 282 F C 1.105 176.951 175.800 0.078 0.000 0.747 282 F CA 0.688 58.740 58.000 0.086 0.000 1.222 282 F CB -1.625 37.407 39.000 0.053 0.000 1.457 282 F HN 0.397 nan 8.300 nan 0.000 0.383 283 G N -0.278 108.638 108.800 0.193 0.000 2.511 283 G HA2 0.404 4.319 3.960 -0.075 0.000 0.316 283 G HA3 0.404 4.319 3.960 -0.075 0.000 0.316 283 G C 0.221 175.176 174.900 0.092 0.000 1.210 283 G CA -0.139 45.044 45.100 0.139 0.000 0.969 283 G HN 0.070 nan 8.290 nan 0.000 0.492 284 D N -1.007 119.437 120.400 0.072 0.000 2.363 284 D HA 0.077 4.672 4.640 -0.075 0.000 0.226 284 D C 1.126 177.451 176.300 0.041 0.000 1.020 284 D CA 0.780 54.811 54.000 0.051 0.000 0.892 284 D CB 0.260 41.085 40.800 0.043 0.000 0.900 284 D HN 0.381 nan 8.370 nan 0.000 0.531 285 S N -1.038 114.691 115.700 0.047 0.000 2.607 285 S HA 0.345 4.770 4.470 -0.075 0.000 0.273 285 S C -0.348 174.280 174.600 0.047 0.000 1.148 285 S CA -0.860 57.362 58.200 0.038 0.000 0.833 285 S CB 1.734 64.954 63.200 0.032 0.000 1.130 285 S HN -0.050 nan 8.310 nan 0.000 0.470 286 D N -0.906 119.518 120.400 0.040 0.000 2.402 286 D HA 0.358 4.953 4.640 -0.075 0.000 0.216 286 D C 0.213 176.550 176.300 0.061 0.000 1.128 286 D CA -0.352 53.679 54.000 0.053 0.000 0.833 286 D CB 0.268 41.088 40.800 0.034 0.000 0.971 286 D HN 0.280 nan 8.370 nan 0.000 0.503 287 R N 0.543 121.071 120.500 0.047 0.000 2.574 287 R HA 0.745 5.040 4.340 -0.075 0.000 0.288 287 R C -1.562 174.757 176.300 0.030 0.000 1.004 287 R CA -0.606 55.517 56.100 0.039 0.000 0.895 287 R CB 1.902 32.218 30.300 0.027 0.000 1.191 287 R HN 0.120 nan 8.270 nan 0.000 0.444 288 A N 1.980 124.814 122.820 0.023 0.000 2.312 288 A HA 0.563 4.838 4.320 -0.075 0.000 0.326 288 A C -0.726 176.855 177.584 -0.006 0.000 1.172 288 A CA -0.464 51.579 52.037 0.010 0.000 0.821 288 A CB 1.484 20.487 19.000 0.006 0.000 1.166 288 A HN 0.567 nan 8.150 nan 0.000 0.493 289 S N 2.287 117.983 115.700 -0.008 0.000 2.422 289 S HA 0.623 5.048 4.470 -0.075 0.000 0.298 289 S C -0.604 173.981 174.600 -0.025 0.000 1.118 289 S CA -0.487 57.704 58.200 -0.016 0.000 1.083 289 S CB -0.501 62.696 63.200 -0.006 0.000 0.971 289 S HN 0.523 nan 8.310 nan 0.000 0.478 290 L N 4.583 125.780 121.223 -0.044 0.000 2.334 290 L HA 0.888 5.183 4.340 -0.075 0.000 0.276 290 L C 0.826 177.686 176.870 -0.017 0.000 1.014 290 L CA -0.654 54.151 54.840 -0.058 0.000 0.815 290 L CB 1.916 43.895 42.059 -0.133 0.000 1.268 290 L HN 0.842 nan 8.230 nan 0.000 0.428 291 G N 1.144 109.929 108.800 -0.025 0.000 2.635 291 G HA2 0.596 4.511 3.960 -0.075 0.000 0.194 291 G HA3 0.596 4.511 3.960 -0.075 0.000 0.194 291 G C -1.267 173.599 174.900 -0.056 0.000 1.198 291 G CA 0.094 45.188 45.100 -0.010 0.000 0.972 291 G HN 0.576 nan 8.290 nan 0.000 0.520 292 V N -1.845 118.045 119.914 -0.040 0.000 3.074 292 V HA 0.770 4.845 4.120 -0.075 0.000 0.314 292 V C -0.407 175.674 176.094 -0.021 0.000 1.117 292 V CA 0.069 62.344 62.300 -0.042 0.000 1.014 292 V CB 2.159 33.954 31.823 -0.046 0.000 1.057 292 V HN 0.811 nan 8.190 nan 0.000 0.438 293 D N -0.434 119.956 120.400 -0.017 0.000 2.440 293 D HA 0.260 4.855 4.640 -0.075 0.000 0.216 293 D C 0.096 176.395 176.300 -0.001 0.000 1.150 293 D CA -0.007 53.989 54.000 -0.007 0.000 0.832 293 D CB 0.385 41.181 40.800 -0.006 0.000 0.992 293 D HN 0.663 nan 8.370 nan 0.000 0.502 294 K N 0.493 120.890 120.400 -0.004 0.000 2.535 294 K HA 0.215 4.490 4.320 -0.075 0.000 0.251 294 K C -1.492 175.107 176.600 -0.003 0.000 0.942 294 K CA -0.629 55.661 56.287 0.005 0.000 0.798 294 K CB 1.964 34.467 32.500 0.006 0.000 1.267 294 K HN -0.243 nan 8.250 nan 0.000 0.434 295 D N 1.311 121.717 120.400 0.009 0.000 2.548 295 D HA -0.011 4.584 4.640 -0.075 0.000 0.231 295 D C -0.589 175.661 176.300 -0.083 0.000 1.142 295 D CA 0.634 54.608 54.000 -0.044 0.000 0.866 295 D CB 0.712 41.522 40.800 0.016 0.000 1.190 295 D HN 0.033 nan 8.370 nan 0.000 0.469 296 V N 3.723 123.503 119.914 -0.222 0.000 2.370 296 V HA 0.299 4.373 4.120 -0.075 0.000 0.279 296 V C -0.668 175.181 176.094 -0.409 0.000 1.029 296 V CA -0.453 61.712 62.300 -0.226 0.000 0.870 296 V CB 0.321 32.034 31.823 -0.185 0.000 0.984 296 V HN 0.444 nan 8.190 nan 0.000 0.451 297 Y N 4.994 125.209 120.300 -0.141 0.000 2.391 297 Y HA 0.721 5.227 4.550 -0.073 0.000 0.341 297 Y C -0.188 175.611 175.900 -0.168 0.000 0.965 297 Y CA -0.719 57.303 58.100 -0.131 0.000 1.067 297 Y CB 1.995 40.398 38.460 -0.094 0.000 1.199 297 Y HN 0.438 nan 8.280 nan 0.000 0.450 298 L N 2.872 124.075 121.223 -0.033 0.000 2.381 298 L HA 0.670 4.965 4.340 -0.075 0.000 0.268 298 L C -0.637 176.229 176.870 -0.007 0.000 0.997 298 L CA -0.855 53.934 54.840 -0.085 0.000 0.818 298 L CB 2.387 44.316 42.059 -0.217 0.000 1.310 298 L HN 0.517 nan 8.230 nan 0.000 0.416 299 T N 4.132 118.685 114.554 -0.002 0.000 2.758 299 T HA 0.689 4.994 4.350 -0.075 0.000 0.285 299 T C -0.236 174.510 174.700 0.077 0.000 0.981 299 T CA -0.315 61.807 62.100 0.036 0.000 0.965 299 T CB 1.116 69.974 68.868 -0.016 0.000 0.927 299 T HN 0.519 nan 8.240 nan 0.000 0.448 300 I N 0.548 121.198 120.570 0.132 0.000 3.145 300 I HA 0.740 4.865 4.170 -0.075 0.000 0.313 300 I C -3.096 173.143 176.117 0.203 0.000 1.122 300 I CA -3.689 57.702 61.300 0.151 0.000 0.987 300 I CB 2.093 40.141 38.000 0.081 0.000 1.236 300 I HN 0.240 nan 8.210 nan 0.000 0.453 301 P HA 0.083 nan 4.420 nan 0.000 0.265 301 P C -0.928 176.344 177.300 -0.048 0.000 1.193 301 P CA -0.053 63.017 63.100 -0.050 0.000 0.765 301 P CB 0.393 32.059 31.700 -0.057 0.000 0.823 302 R N 2.923 123.352 120.500 -0.118 0.000 2.538 302 R HA 0.285 4.579 4.340 -0.075 0.000 0.282 302 R C 1.032 177.305 176.300 -0.045 0.000 1.009 302 R CA 1.309 57.372 56.100 -0.062 0.000 1.063 302 R CB -0.818 29.419 30.300 -0.104 0.000 0.945 302 R HN 0.826 nan 8.270 nan 0.000 0.414 303 G N 3.809 112.598 108.800 -0.018 0.000 2.130 303 G HA2 -0.201 3.714 3.960 -0.075 0.000 0.216 303 G HA3 -0.201 3.714 3.960 -0.075 0.000 0.216 303 G C 0.385 175.286 174.900 0.002 0.000 0.999 303 G CA -0.071 45.023 45.100 -0.011 0.000 0.686 303 G HN 0.619 nan 8.290 nan 0.000 0.515 304 R N -0.588 119.919 120.500 0.012 0.000 2.509 304 R HA 0.349 4.643 4.340 -0.075 0.000 0.297 304 R C 2.126 178.446 176.300 0.033 0.000 0.951 304 R CA -0.059 56.054 56.100 0.022 0.000 1.103 304 R CB -0.301 30.013 30.300 0.025 0.000 1.283 304 R HN 0.428 nan 8.270 nan 0.000 0.534 305 M N 2.184 121.803 119.600 0.032 0.000 2.089 305 M HA -0.223 4.211 4.480 -0.075 0.000 0.257 305 M C 1.806 178.133 176.300 0.044 0.000 1.071 305 M CA 1.983 57.307 55.300 0.040 0.000 1.096 305 M CB -0.209 32.411 32.600 0.035 0.000 1.330 305 M HN -0.051 nan 8.290 nan 0.000 0.403 306 K N -0.312 120.109 120.400 0.035 0.000 2.209 306 K HA -0.146 4.129 4.320 -0.075 0.000 0.204 306 K C 0.906 177.530 176.600 0.039 0.000 1.048 306 K CA 1.558 57.866 56.287 0.035 0.000 0.940 306 K CB -1.160 31.355 32.500 0.024 0.000 0.729 306 K HN 0.434 nan 8.250 nan 0.000 0.451 307 D N 0.762 121.187 120.400 0.041 0.000 2.339 307 D HA 0.045 4.639 4.640 -0.075 0.000 0.217 307 D C 0.352 176.689 176.300 0.060 0.000 1.050 307 D CA -0.084 53.942 54.000 0.043 0.000 0.856 307 D CB 0.282 41.104 40.800 0.036 0.000 0.922 307 D HN 0.132 nan 8.370 nan 0.000 0.518 308 L N 1.662 122.930 121.223 0.075 0.000 2.418 308 L HA 0.066 4.361 4.340 -0.075 0.000 0.274 308 L C -0.076 176.873 176.870 0.131 0.000 1.135 308 L CA 0.281 55.187 54.840 0.110 0.000 0.870 308 L CB 0.550 42.680 42.059 0.118 0.000 1.154 308 L HN -0.392 nan 8.230 nan 0.000 0.462 309 K N 3.693 124.176 120.400 0.137 0.000 2.244 309 K HA 0.646 4.920 4.320 -0.075 0.000 0.260 309 K C -0.703 175.976 176.600 0.132 0.000 0.951 309 K CA -0.281 56.076 56.287 0.117 0.000 0.826 309 K CB 2.051 34.593 32.500 0.070 0.000 1.108 309 K HN 0.595 nan 8.250 nan 0.000 0.433 310 A N 1.709 124.600 122.820 0.118 0.000 2.343 310 A HA 0.762 5.037 4.320 -0.075 0.000 0.316 310 A C -0.688 176.965 177.584 0.116 0.000 1.104 310 A CA -0.444 51.615 52.037 0.036 0.000 0.768 310 A CB 0.782 19.879 19.000 0.161 0.000 1.213 310 A HN 0.764 nan 8.150 nan 0.000 0.456 311 S N 0.513 116.244 115.700 0.052 0.000 2.819 311 S HA 0.923 5.348 4.470 -0.075 0.000 0.299 311 S C -0.861 173.863 174.600 0.207 0.000 1.192 311 S CA -0.462 57.821 58.200 0.138 0.000 0.847 311 S CB 1.045 64.238 63.200 -0.012 0.000 1.224 311 S HN 1.842 nan 8.310 nan 0.000 0.537 312 Y N -1.437 118.899 120.300 0.059 0.000 2.609 312 Y HA 0.817 5.322 4.550 -0.075 0.000 0.336 312 Y C -1.204 174.692 175.900 -0.006 0.000 1.129 312 Y CA -1.361 56.746 58.100 0.012 0.000 1.040 312 Y CB 1.006 39.528 38.460 0.102 0.000 1.310 312 Y HN 0.958 nan 8.280 nan 0.000 0.460 313 V N 0.532 120.495 119.914 0.082 0.000 2.914 313 V HA 0.676 4.751 4.120 -0.075 0.000 0.314 313 V C -1.192 174.971 176.094 0.115 0.000 1.084 313 V CA -1.229 61.070 62.300 -0.002 0.000 0.963 313 V CB 1.923 33.724 31.823 -0.036 0.000 1.025 313 V HN 0.964 nan 8.190 nan 0.000 0.432 314 L N 2.399 123.660 121.223 0.064 0.000 2.307 314 L HA 0.470 4.765 4.340 -0.075 0.000 0.282 314 L C 1.154 178.019 176.870 -0.008 0.000 1.051 314 L CA -0.287 54.584 54.840 0.052 0.000 0.804 314 L CB 1.444 43.518 42.059 0.025 0.000 1.197 314 L HN 0.829 nan 8.230 nan 0.000 0.431 315 N N 0.395 119.085 118.700 -0.017 0.000 2.573 315 N HA -0.088 4.607 4.740 -0.075 0.000 0.187 315 N C -0.239 175.239 175.510 -0.054 0.000 1.107 315 N CA 0.292 53.323 53.050 -0.032 0.000 0.918 315 N CB 0.242 38.712 38.487 -0.028 0.000 0.966 315 N HN 0.631 nan 8.380 nan 0.000 0.448 316 S N -2.720 112.932 115.700 -0.081 0.000 2.579 316 S HA 0.341 4.766 4.470 -0.075 0.000 0.272 316 S C 0.716 175.228 174.600 -0.147 0.000 1.141 316 S CA -0.929 57.202 58.200 -0.116 0.000 0.843 316 S CB 1.702 64.810 63.200 -0.155 0.000 1.122 316 S HN -0.076 nan 8.310 nan 0.000 0.468 317 S N 1.491 117.099 115.700 -0.153 0.000 2.393 317 S HA -0.146 4.279 4.470 -0.075 0.000 0.234 317 S C 0.323 174.783 174.600 -0.234 0.000 1.064 317 S CA 2.273 60.379 58.200 -0.158 0.000 1.088 317 S CB -0.784 62.334 63.200 -0.135 0.000 0.939 317 S HN 0.936 nan 8.310 nan 0.000 0.448 318 E N -1.416 118.549 120.200 -0.391 0.000 2.439 318 E HA 0.620 4.925 4.350 -0.075 0.000 0.279 318 E C -1.525 174.700 176.600 -0.627 0.000 1.077 318 E CA -0.746 55.350 56.400 -0.507 0.000 0.849 318 E CB 0.501 29.778 29.700 -0.705 0.000 1.408 318 E HN 0.048 nan 8.360 nan 0.000 0.457 319 L N 1.629 122.539 121.223 -0.521 0.000 2.289 319 L HA 0.524 4.818 4.340 -0.075 0.000 0.285 319 L C -0.606 176.143 176.870 -0.200 0.000 1.049 319 L CA -0.831 53.809 54.840 -0.333 0.000 0.804 319 L CB 0.516 42.491 42.059 -0.140 0.000 1.195 319 L HN 0.423 nan 8.230 nan 0.000 0.428 320 H N 1.794 120.833 119.070 -0.053 0.000 2.495 320 H HA 0.537 5.048 4.556 -0.075 0.000 0.348 320 H C -0.100 175.316 175.328 0.148 0.000 1.113 320 H CA -0.999 55.137 56.048 0.146 0.000 1.195 320 H CB 1.855 31.760 29.762 0.238 0.000 1.521 320 H HN 0.705 nan 8.280 nan 0.000 0.509 321 A N 4.324 127.349 122.820 0.342 0.000 2.406 321 A HA 0.417 4.692 4.320 -0.075 0.000 0.243 321 A C -2.098 175.600 177.584 0.190 0.000 1.082 321 A CA -0.960 51.207 52.037 0.218 0.000 0.786 321 A CB -0.384 18.740 19.000 0.206 0.000 1.029 321 A HN 0.467 nan 8.150 nan 0.000 0.495 322 P HA 0.556 nan 4.420 nan 0.000 0.284 322 P C -1.249 176.094 177.300 0.073 0.000 1.258 322 P CA -0.439 62.714 63.100 0.089 0.000 0.824 322 P CB 0.797 32.534 31.700 0.061 0.000 1.038 323 L N 1.914 123.172 121.223 0.059 0.000 2.362 323 L HA 0.441 4.736 4.340 -0.075 0.000 0.275 323 L C 0.219 177.107 176.870 0.029 0.000 0.998 323 L CA -0.695 54.169 54.840 0.040 0.000 0.820 323 L CB 1.391 43.472 42.059 0.036 0.000 1.270 323 L HN 0.408 nan 8.230 nan 0.000 0.415 324 Q N 1.411 121.223 119.800 0.020 0.000 2.230 324 Q HA 0.321 4.615 4.340 -0.075 0.000 0.248 324 Q C -0.233 175.773 176.000 0.010 0.000 0.915 324 Q CA -0.347 55.465 55.803 0.015 0.000 0.900 324 Q CB 1.604 30.349 28.738 0.012 0.000 1.229 324 Q HN 0.322 nan 8.270 nan 0.000 0.439 325 K N 2.227 122.632 120.400 0.010 0.000 2.484 325 K HA -0.136 4.138 4.320 -0.075 0.000 0.280 325 K C -0.490 176.112 176.600 0.003 0.000 1.013 325 K CA 0.376 56.667 56.287 0.006 0.000 1.029 325 K CB 0.142 32.646 32.500 0.007 0.000 0.902 325 K HN 0.631 nan 8.250 nan 0.000 0.481 326 N N 1.645 120.344 118.700 -0.001 0.000 2.850 326 N HA -0.224 4.471 4.740 -0.075 0.000 0.249 326 N C -0.813 174.693 175.510 -0.006 0.000 1.060 326 N CA 1.014 54.062 53.050 -0.005 0.000 0.825 326 N CB -1.134 37.352 38.487 -0.002 0.000 1.132 326 N HN 0.822 nan 8.380 nan 0.000 0.564 327 Q N 1.153 120.951 119.800 -0.005 0.000 2.286 327 Q HA 0.301 4.596 4.340 -0.075 0.000 0.267 327 Q C -0.226 175.766 176.000 -0.012 0.000 1.028 327 Q CA -0.140 55.660 55.803 -0.005 0.000 0.901 327 Q CB 0.722 29.459 28.738 -0.001 0.000 1.183 327 Q HN 0.114 nan 8.270 nan 0.000 0.392 328 V N 6.001 125.907 119.914 -0.013 0.000 2.479 328 V HA 0.008 4.083 4.120 -0.075 0.000 0.281 328 V C 0.828 176.909 176.094 -0.020 0.000 1.031 328 V CA 0.377 62.666 62.300 -0.019 0.000 1.038 328 V CB 0.741 32.554 31.823 -0.016 0.000 0.981 328 V HN 0.819 nan 8.190 nan 0.000 0.478 329 V N 1.792 121.691 119.914 -0.025 0.000 3.398 329 V HA 0.828 4.902 4.120 -0.075 0.000 0.298 329 V C 0.505 176.589 176.094 -0.017 0.000 1.496 329 V CA 0.677 62.961 62.300 -0.026 0.000 1.044 329 V CB 0.086 31.889 31.823 -0.032 0.000 0.880 329 V HN 0.989 nan 8.190 nan 0.000 0.443 330 G N -0.489 108.304 108.800 -0.012 0.000 2.428 330 G HA2 0.549 4.464 3.960 -0.075 0.000 0.305 330 G HA3 0.549 4.464 3.960 -0.075 0.000 0.305 330 G C -1.317 173.582 174.900 -0.002 0.000 1.260 330 G CA 0.194 45.301 45.100 0.011 0.000 0.853 330 G HN 0.136 nan 8.290 nan 0.000 0.480 331 T N 0.640 115.204 114.554 0.017 0.000 2.921 331 T HA 0.552 4.856 4.350 -0.075 0.000 0.297 331 T C -0.467 174.210 174.700 -0.037 0.000 1.013 331 T CA -0.231 61.859 62.100 -0.017 0.000 0.990 331 T CB 1.331 70.192 68.868 -0.011 0.000 1.023 331 T HN 0.479 nan 8.240 nan 0.000 0.447 332 I N 3.698 124.183 120.570 -0.141 0.000 2.331 332 I HA 0.345 4.470 4.170 -0.075 0.000 0.292 332 I C 0.004 175.920 176.117 -0.335 0.000 0.998 332 I CA -0.753 60.351 61.300 -0.327 0.000 1.267 332 I CB 0.808 38.449 38.000 -0.599 0.000 1.386 332 I HN 0.416 nan 8.210 nan 0.000 0.476 333 N N 6.713 125.200 118.700 -0.355 0.000 2.392 333 N HA 0.439 5.134 4.740 -0.075 0.000 0.283 333 N C -1.193 174.082 175.510 -0.391 0.000 1.003 333 N CA -0.337 52.568 53.050 -0.242 0.000 0.892 333 N CB 1.748 40.175 38.487 -0.100 0.000 1.193 333 N HN 0.280 nan 8.380 nan 0.000 0.487 334 F N 1.621 121.575 119.950 0.007 0.000 2.427 334 F HA 0.342 4.824 4.527 -0.074 0.000 0.346 334 F C 0.806 176.622 175.800 0.025 0.000 1.120 334 F CA -0.755 57.258 58.000 0.022 0.000 1.033 334 F CB 1.383 40.389 39.000 0.010 0.000 1.126 334 F HN 0.222 nan 8.300 nan 0.000 0.462 335 Q N 2.654 122.563 119.800 0.182 0.000 2.451 335 Q HA 0.806 5.101 4.340 -0.075 0.000 0.281 335 Q C -2.069 173.996 176.000 0.108 0.000 1.099 335 Q CA -1.343 54.532 55.803 0.121 0.000 0.806 335 Q CB 3.072 31.852 28.738 0.070 0.000 1.419 335 Q HN 0.566 nan 8.270 nan 0.000 0.427 336 L N 1.685 122.957 121.223 0.082 0.000 2.409 336 L HA 0.354 4.649 4.340 -0.075 0.000 0.272 336 L C -1.210 175.690 176.870 0.050 0.000 0.980 336 L CA 0.376 55.255 54.840 0.066 0.000 0.826 336 L CB 1.401 43.500 42.059 0.066 0.000 1.268 336 L HN 0.783 nan 8.230 nan 0.000 0.407 337 D N 4.254 124.678 120.400 0.041 0.000 2.723 337 D HA -0.189 4.406 4.640 -0.075 0.000 0.236 337 D C 1.140 177.457 176.300 0.028 0.000 1.138 337 D CA 1.411 55.430 54.000 0.031 0.000 0.676 337 D CB -1.070 39.747 40.800 0.029 0.000 1.069 337 D HN 1.190 nan 8.370 nan 0.000 0.430 338 G N -0.641 108.177 108.800 0.029 0.000 2.328 338 G HA2 -0.392 3.523 3.960 -0.075 0.000 0.256 338 G HA3 -0.392 3.523 3.960 -0.075 0.000 0.256 338 G C 0.455 175.370 174.900 0.026 0.000 1.014 338 G CA 0.826 45.940 45.100 0.023 0.000 0.620 338 G HN 0.473 nan 8.290 nan 0.000 0.530 339 K N 1.427 121.847 120.400 0.033 0.000 2.249 339 K HA 0.430 4.705 4.320 -0.075 0.000 0.280 339 K C -0.158 176.470 176.600 0.048 0.000 1.033 339 K CA -0.011 56.298 56.287 0.036 0.000 0.946 339 K CB 0.676 33.198 32.500 0.036 0.000 1.005 339 K HN 0.117 nan 8.250 nan 0.000 0.469 340 T N 4.075 118.656 114.554 0.045 0.000 2.723 340 T HA 0.157 4.462 4.350 -0.075 0.000 0.297 340 T C 1.398 176.139 174.700 0.070 0.000 0.925 340 T CA -0.250 61.886 62.100 0.060 0.000 1.030 340 T CB -0.030 68.862 68.868 0.041 0.000 0.905 340 T HN 0.534 nan 8.240 nan 0.000 0.502 341 I N 0.185 120.813 120.570 0.096 0.000 3.941 341 I HA 0.537 4.662 4.170 -0.075 0.000 0.321 341 I C 0.484 176.652 176.117 0.085 0.000 1.284 341 I CA -0.144 61.204 61.300 0.081 0.000 1.226 341 I CB 0.409 38.454 38.000 0.076 0.000 1.045 341 I HN 0.380 nan 8.210 nan 0.000 0.420 342 E N 0.919 121.204 120.200 0.142 0.000 2.363 342 E HA 0.419 4.723 4.350 -0.075 0.000 0.281 342 E C -1.560 175.182 176.600 0.237 0.000 0.953 342 E CA -0.472 56.020 56.400 0.153 0.000 0.778 342 E CB 1.641 31.396 29.700 0.091 0.000 1.220 342 E HN 0.277 nan 8.360 nan 0.000 0.431 343 Q N 2.762 122.651 119.800 0.148 0.000 2.394 343 Q HA 0.676 4.971 4.340 -0.075 0.000 0.273 343 Q C -0.808 175.249 176.000 0.095 0.000 1.089 343 Q CA -1.279 54.587 55.803 0.106 0.000 0.812 343 Q CB 2.366 31.130 28.738 0.043 0.000 1.353 343 Q HN 0.266 nan 8.270 nan 0.000 0.438 344 R N 1.210 121.747 120.500 0.062 0.000 2.651 344 R HA 0.467 4.762 4.340 -0.075 0.000 0.278 344 R C -2.855 173.431 176.300 -0.024 0.000 1.010 344 R CA -2.310 53.810 56.100 0.032 0.000 0.896 344 R CB 1.519 31.862 30.300 0.073 0.000 1.211 344 R HN 0.421 nan 8.270 nan 0.000 0.456 345 P HA 0.085 nan 4.420 nan 0.000 0.267 345 P C -0.230 177.033 177.300 -0.061 0.000 1.205 345 P CA -0.029 63.050 63.100 -0.035 0.000 0.765 345 P CB 0.551 32.237 31.700 -0.023 0.000 0.828 346 L N 4.844 126.025 121.223 -0.069 0.000 2.281 346 L HA 0.330 4.624 4.340 -0.075 0.000 0.285 346 L C 0.160 176.991 176.870 -0.065 0.000 1.074 346 L CA -0.542 54.241 54.840 -0.095 0.000 0.817 346 L CB 0.727 42.728 42.059 -0.097 0.000 1.168 346 L HN 0.189 nan 8.230 nan 0.000 0.434 347 V N 3.160 123.037 119.914 -0.060 0.000 2.919 347 V HA 0.502 4.577 4.120 -0.075 0.000 0.316 347 V C -0.091 175.981 176.094 -0.036 0.000 1.077 347 V CA -0.833 61.443 62.300 -0.040 0.000 0.977 347 V CB 1.931 33.738 31.823 -0.027 0.000 1.039 347 V HN 0.347 nan 8.190 nan 0.000 0.441 348 V N 4.357 124.257 119.914 -0.024 0.000 2.479 348 V HA 0.139 4.213 4.120 -0.075 0.000 0.281 348 V C 1.292 177.380 176.094 -0.010 0.000 1.031 348 V CA 0.171 62.461 62.300 -0.017 0.000 1.038 348 V CB 0.701 32.520 31.823 -0.007 0.000 0.981 348 V HN 0.882 nan 8.190 nan 0.000 0.478 349 L N 2.896 124.114 121.223 -0.008 0.000 2.270 349 L HA 0.108 4.403 4.340 -0.075 0.000 0.210 349 L C 0.881 177.752 176.870 0.003 0.000 1.104 349 L CA 0.686 55.525 54.840 -0.003 0.000 0.804 349 L CB -0.030 42.028 42.059 -0.001 0.000 0.937 349 L HN 0.668 nan 8.230 nan 0.000 0.450 350 Q N 0.081 119.884 119.800 0.005 0.000 2.315 350 Q HA 0.222 4.517 4.340 -0.075 0.000 0.273 350 Q C -0.816 175.192 176.000 0.013 0.000 1.053 350 Q CA -0.478 55.331 55.803 0.009 0.000 0.817 350 Q CB 1.519 30.263 28.738 0.010 0.000 1.326 350 Q HN -0.014 nan 8.270 nan 0.000 0.423 351 E N 3.480 123.689 120.200 0.015 0.000 2.502 351 E HA 0.060 4.365 4.350 -0.075 0.000 0.261 351 E C -0.524 176.092 176.600 0.027 0.000 0.974 351 E CA 0.510 56.923 56.400 0.020 0.000 0.936 351 E CB 0.453 30.164 29.700 0.019 0.000 0.926 351 E HN 0.584 nan 8.360 nan 0.000 0.459 352 I N 7.052 127.643 120.570 0.035 0.000 2.466 352 I HA 0.217 4.342 4.170 -0.075 0.000 0.279 352 I C -2.322 173.829 176.117 0.056 0.000 1.033 352 I CA -2.152 59.176 61.300 0.046 0.000 1.123 352 I CB 1.605 39.637 38.000 0.053 0.000 1.237 352 I HN 0.179 nan 8.210 nan 0.000 0.460 353 P HA 0.112 nan 4.420 nan 0.000 0.274 353 P C -0.309 177.033 177.300 0.070 0.000 1.237 353 P CA -0.441 62.690 63.100 0.052 0.000 0.793 353 P CB 0.661 32.384 31.700 0.039 0.000 0.977 354 E N 0.449 120.692 120.200 0.071 0.000 2.442 354 E HA 0.187 4.492 4.350 -0.075 0.000 0.262 354 E C 0.690 177.339 176.600 0.081 0.000 1.004 354 E CA -0.195 56.258 56.400 0.088 0.000 0.928 354 E CB 0.168 29.905 29.700 0.061 0.000 0.937 354 E HN 0.542 nan 8.360 nan 0.000 0.446 355 G N 0.000 108.864 108.800 0.107 0.000 5.446 355 G HA2 0.000 3.915 3.960 -0.075 0.000 0.244 355 G HA3 0.000 3.915 3.960 -0.075 0.000 0.244 355 G CA 0.000 45.151 45.100 0.085 0.000 0.502 355 G HN 0.000 nan 8.290 nan 0.000 0.925