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 1fr1_1_A DATA FIRST_RESID 1 DATA SEQUENCE AAKTEQQIAD IVNRTITPLM QEQAIPGMAV AIIYQGKPYY FTWGKADIAN DATA SEQUENCE NRPVTQQTLF ELGSVSKTFN GVLGGDAIAR GEIKLSDPVT QYWPELTGKQ DATA SEQUENCE WQGISLLHLA TYTAGGLPLQ VPDDVTDKAA LLRFYQNWQP QWAPGAKRLY DATA SEQUENCE ANSSIGLFGA LAVKPSGMSY EEAMSKRVLH PLKLAHTWIT VPQSEQKDYA DATA SEQUENCE WGYREGKPVH VSPGQLDAEA YGVKSSVIDM TRWVQANMDA SQVQEKTLQQ DATA SEQUENCE GIELAQSRYW RIGDMYQGLG WEMLNWPVKA DSIISGSDSK VALAALPAVE DATA SEQUENCE VNPPAPAVKA SWVHKTGSTG GFGSYVAFVP EKNLGIVMLA NKSYPNPVRV DATA SEQUENCE EAAWRILEKL Q VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.630 177.584 0.077 0.000 1.274 1 A CA 0.000 52.065 52.037 0.047 0.000 0.836 1 A CB 0.000 19.019 19.000 0.031 0.000 0.831 2 A N 3.723 126.603 122.820 0.099 0.000 2.524 2 A HA 0.490 4.810 4.320 -0.000 0.000 0.250 2 A C 0.599 178.266 177.584 0.139 0.000 1.078 2 A CA 0.151 52.301 52.037 0.188 0.000 0.761 2 A CB 0.038 19.140 19.000 0.170 0.000 1.012 2 A HN 0.638 nan 8.150 nan 0.000 0.500 3 K N 1.779 122.237 120.400 0.096 0.000 2.380 3 K HA 0.158 4.478 4.320 -0.000 0.000 0.267 3 K C 0.360 176.914 176.600 -0.076 0.000 0.990 3 K CA 0.325 56.546 56.287 -0.110 0.000 0.946 3 K CB 0.386 32.658 32.500 -0.379 0.000 0.937 3 K HN 0.678 nan 8.250 nan 0.000 0.491 4 T N 1.758 116.262 114.554 -0.084 0.000 2.928 4 T HA 0.080 4.429 4.350 -0.000 0.000 0.284 4 T C 1.314 175.952 174.700 -0.104 0.000 1.008 4 T CA -0.585 61.493 62.100 -0.037 0.000 1.057 4 T CB 0.831 69.694 68.868 -0.008 0.000 1.018 4 T HN 0.430 nan 8.240 nan 0.000 0.493 5 E N 1.569 121.747 120.200 -0.036 0.000 2.136 5 E HA -0.356 3.993 4.350 -0.000 0.000 0.202 5 E C 2.024 178.618 176.600 -0.010 0.000 1.019 5 E CA 1.739 58.119 56.400 -0.033 0.000 0.819 5 E CB -0.099 29.704 29.700 0.172 0.000 0.739 5 E HN 0.772 nan 8.360 nan 0.000 0.458 6 Q N 0.545 120.351 119.800 0.009 0.000 2.224 6 Q HA -0.179 4.161 4.340 -0.000 0.000 0.203 6 Q C 2.214 178.200 176.000 -0.024 0.000 0.970 6 Q CA 1.035 56.849 55.803 0.018 0.000 0.865 6 Q CB 0.006 28.759 28.738 0.023 0.000 0.922 6 Q HN 0.077 nan 8.270 nan 0.000 0.445 7 Q N 1.046 120.804 119.800 -0.070 0.000 2.137 7 Q HA 0.020 4.360 4.340 -0.000 0.000 0.198 7 Q C 2.003 177.914 176.000 -0.149 0.000 0.960 7 Q CA 1.133 56.877 55.803 -0.099 0.000 0.847 7 Q CB -0.034 28.639 28.738 -0.108 0.000 0.915 7 Q HN 0.592 nan 8.270 nan 0.000 0.448 8 I N 0.302 120.746 120.570 -0.211 0.000 2.315 8 I HA -0.227 3.943 4.170 -0.000 0.000 0.248 8 I C 2.231 178.237 176.117 -0.186 0.000 1.117 8 I CA 0.951 62.093 61.300 -0.264 0.000 1.404 8 I CB -0.392 37.347 38.000 -0.435 0.000 1.071 8 I HN 0.059 nan 8.210 nan 0.000 0.419 9 A N 0.453 123.234 122.820 -0.064 0.000 1.933 9 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 9 A C 1.963 179.492 177.584 -0.092 0.000 1.175 9 A CA 1.935 53.951 52.037 -0.035 0.000 0.628 9 A CB -0.461 18.636 19.000 0.161 0.000 0.814 9 A HN 0.329 nan 8.150 nan 0.000 0.444 10 D N -0.192 120.169 120.400 -0.065 0.000 2.162 10 D HA -0.028 4.612 4.640 -0.000 0.000 0.203 10 D C 1.891 178.148 176.300 -0.072 0.000 0.967 10 D CA 0.861 54.833 54.000 -0.047 0.000 0.840 10 D CB -0.223 40.560 40.800 -0.029 0.000 0.972 10 D HN 0.521 nan 8.370 nan 0.000 0.482 11 I N 0.370 120.876 120.570 -0.106 0.000 2.202 11 I HA -0.213 3.957 4.170 -0.000 0.000 0.242 11 I C 2.466 178.515 176.117 -0.113 0.000 1.091 11 I CA 0.591 61.829 61.300 -0.104 0.000 1.368 11 I CB -0.185 37.741 38.000 -0.124 0.000 1.058 11 I HN -0.133 nan 8.210 nan 0.000 0.410 12 V N 1.018 120.823 119.914 -0.181 0.000 2.261 12 V HA -0.312 3.808 4.120 -0.000 0.000 0.246 12 V C 2.105 178.132 176.094 -0.111 0.000 1.047 12 V CA 2.447 64.623 62.300 -0.207 0.000 1.015 12 V CB -0.853 30.646 31.823 -0.541 0.000 0.642 12 V HN 0.422 nan 8.190 nan 0.000 0.446 13 N N -0.465 118.205 118.700 -0.049 0.000 2.104 13 N HA -0.176 4.563 4.740 -0.000 0.000 0.190 13 N C 1.975 177.461 175.510 -0.040 0.000 1.024 13 N CA 1.104 54.195 53.050 0.068 0.000 0.853 13 N CB -0.112 38.449 38.487 0.122 0.000 1.008 13 N HN 0.177 nan 8.380 nan 0.000 0.424 14 R N -0.181 120.291 120.500 -0.047 0.000 2.120 14 R HA 0.008 4.348 4.340 -0.000 0.000 0.234 14 R C 1.863 178.119 176.300 -0.073 0.000 1.123 14 R CA 1.153 57.222 56.100 -0.050 0.000 0.975 14 R CB -1.163 29.114 30.300 -0.039 0.000 0.866 14 R HN 0.339 nan 8.270 nan 0.000 0.446 15 T N 1.284 115.785 114.554 -0.088 0.000 2.814 15 T HA 0.071 4.421 4.350 -0.000 0.000 0.254 15 T C 1.870 176.480 174.700 -0.150 0.000 1.037 15 T CA 0.485 62.534 62.100 -0.085 0.000 1.143 15 T CB 0.043 68.885 68.868 -0.044 0.000 0.866 15 T HN -0.041 nan 8.240 nan 0.000 0.431 16 I N 1.919 122.334 120.570 -0.258 0.000 2.252 16 I HA -0.098 4.072 4.170 -0.000 0.000 0.245 16 I C 2.651 178.473 176.117 -0.493 0.000 1.102 16 I CA 1.323 62.351 61.300 -0.454 0.000 1.385 16 I CB -1.917 35.589 38.000 -0.823 0.000 1.064 16 I HN 0.231 nan 8.210 nan 0.000 0.414 17 T N 2.276 116.562 114.554 -0.447 0.000 2.597 17 T HA -0.142 4.207 4.350 -0.000 0.000 0.267 17 T C -0.154 174.417 174.700 -0.215 0.000 1.053 17 T CA 2.226 64.132 62.100 -0.324 0.000 1.165 17 T CB -1.305 67.467 68.868 -0.160 0.000 0.863 17 T HN 0.223 nan 8.240 nan 0.000 0.427 18 P HA -0.014 nan 4.420 nan 0.000 0.215 18 P C 1.753 178.978 177.300 -0.125 0.000 1.153 18 P CA 0.717 63.750 63.100 -0.111 0.000 0.853 18 P CB -0.214 31.437 31.700 -0.081 0.000 0.788 19 L N -1.384 119.746 121.223 -0.156 0.000 1.970 19 L HA -0.228 4.111 4.340 -0.000 0.000 0.212 19 L C 2.375 179.115 176.870 -0.216 0.000 1.071 19 L CA 2.024 56.763 54.840 -0.169 0.000 0.751 19 L CB -0.659 41.291 42.059 -0.183 0.000 0.889 19 L HN -0.106 nan 8.230 nan 0.000 0.432 20 M N -1.098 118.347 119.600 -0.258 0.000 2.143 20 M HA -0.281 4.199 4.480 -0.000 0.000 0.258 20 M C 2.321 178.527 176.300 -0.158 0.000 1.071 20 M CA 1.686 56.846 55.300 -0.233 0.000 1.088 20 M CB -0.493 31.960 32.600 -0.245 0.000 1.360 20 M HN 0.450 nan 8.290 nan 0.000 0.404 21 Q N 0.347 120.066 119.800 -0.134 0.000 2.020 21 Q HA -0.161 4.179 4.340 -0.000 0.000 0.198 21 Q C 1.993 177.948 176.000 -0.074 0.000 0.974 21 Q CA 1.765 57.514 55.803 -0.090 0.000 0.829 21 Q CB -0.191 28.500 28.738 -0.078 0.000 0.894 21 Q HN 0.685 nan 8.270 nan 0.000 0.433 22 E N -0.147 120.008 120.200 -0.075 0.000 2.107 22 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 22 E C 1.624 178.194 176.600 -0.050 0.000 0.982 22 E CA 0.744 57.113 56.400 -0.051 0.000 0.809 22 E CB -0.116 29.561 29.700 -0.039 0.000 0.756 22 E HN 0.223 nan 8.360 nan 0.000 0.459 23 Q N 0.223 119.972 119.800 -0.084 0.000 2.424 23 Q HA 0.183 4.523 4.340 -0.000 0.000 0.204 23 Q C 0.595 176.553 176.000 -0.069 0.000 0.933 23 Q CA 0.778 56.535 55.803 -0.076 0.000 0.929 23 Q CB 0.607 29.248 28.738 -0.162 0.000 1.037 23 Q HN 0.422 nan 8.270 nan 0.000 0.511 24 A N 1.294 124.065 122.820 -0.082 0.000 2.475 24 A HA -0.192 4.128 4.320 -0.000 0.000 0.295 24 A C -0.103 177.442 177.584 -0.066 0.000 1.457 24 A CA 0.270 52.268 52.037 -0.066 0.000 0.734 24 A CB -2.343 16.631 19.000 -0.043 0.000 1.118 24 A HN 0.345 nan 8.150 nan 0.000 0.400 25 I N 0.514 121.028 120.570 -0.094 0.000 2.315 25 I HA 0.256 4.426 4.170 -0.000 0.000 0.291 25 I C -0.845 175.255 176.117 -0.028 0.000 1.006 25 I CA -2.322 58.943 61.300 -0.060 0.000 1.265 25 I CB 1.345 39.269 38.000 -0.128 0.000 1.387 25 I HN 0.170 nan 8.210 nan 0.000 0.475 26 P HA -0.045 nan 4.420 nan 0.000 0.215 26 P C 0.441 177.781 177.300 0.067 0.000 1.157 26 P CA 0.678 63.746 63.100 -0.053 0.000 0.868 26 P CB 0.251 31.806 31.700 -0.241 0.000 0.788 27 G N -1.751 107.153 108.800 0.173 0.000 2.718 27 G HA2 0.669 4.629 3.960 -0.000 0.000 0.295 27 G HA3 0.669 4.629 3.960 -0.000 0.000 0.295 27 G C -1.887 173.255 174.900 0.404 0.000 1.421 27 G CA -0.395 44.881 45.100 0.293 0.000 0.902 27 G HN 0.067 nan 8.290 nan 0.000 0.501 28 M N 0.714 120.596 119.600 0.469 0.000 2.575 28 M HA 0.785 5.264 4.480 -0.000 0.000 0.284 28 M C -1.460 175.158 176.300 0.531 0.000 1.253 28 M CA -0.725 54.853 55.300 0.464 0.000 0.861 28 M CB 2.505 35.303 32.600 0.330 0.000 1.733 28 M HN 1.109 nan 8.290 nan 0.000 0.462 29 A N 2.545 125.561 122.820 0.326 0.000 2.437 29 A HA 0.764 5.084 4.320 -0.000 0.000 0.293 29 A C -1.947 175.802 177.584 0.274 0.000 1.038 29 A CA -0.564 51.631 52.037 0.263 0.000 0.708 29 A CB 1.562 20.642 19.000 0.134 0.000 1.251 29 A HN 0.596 nan 8.150 nan 0.000 0.409 30 V N 1.107 121.276 119.914 0.425 0.000 2.709 30 V HA 0.845 4.965 4.120 -0.000 0.000 0.308 30 V C 0.116 176.492 176.094 0.472 0.000 1.062 30 V CA -0.180 62.394 62.300 0.456 0.000 0.901 30 V CB 1.925 34.104 31.823 0.594 0.000 1.003 30 V HN 1.509 nan 8.190 nan 0.000 0.425 31 A N 4.840 127.890 122.820 0.383 0.000 2.356 31 A HA 0.932 5.252 4.320 -0.000 0.000 0.310 31 A C -1.237 176.516 177.584 0.281 0.000 1.075 31 A CA -0.435 51.800 52.037 0.330 0.000 0.746 31 A CB 1.094 20.285 19.000 0.319 0.000 1.221 31 A HN 0.665 nan 8.150 nan 0.000 0.443 32 I N 2.258 123.002 120.570 0.290 0.000 2.404 32 I HA 0.408 4.578 4.170 -0.000 0.000 0.293 32 I C -0.454 175.802 176.117 0.233 0.000 0.992 32 I CA -0.093 61.368 61.300 0.269 0.000 1.149 32 I CB 1.753 39.934 38.000 0.302 0.000 1.315 32 I HN 0.521 nan 8.210 nan 0.000 0.446 33 I N 6.783 127.456 120.570 0.171 0.000 2.359 33 I HA 0.241 4.411 4.170 -0.000 0.000 0.284 33 I C -1.361 174.867 176.117 0.184 0.000 1.018 33 I CA -0.789 60.582 61.300 0.117 0.000 1.173 33 I CB 0.786 38.786 38.000 0.000 0.000 1.326 33 I HN 0.454 nan 8.210 nan 0.000 0.462 34 Y N 6.220 126.595 120.300 0.126 0.000 2.363 34 Y HA 0.283 4.833 4.550 -0.001 0.000 0.325 34 Y C 0.271 176.224 175.900 0.087 0.000 0.984 34 Y CA -0.896 57.260 58.100 0.092 0.000 1.248 34 Y CB 0.910 39.421 38.460 0.084 0.000 1.116 34 Y HN 0.649 nan 8.280 nan 0.000 0.470 35 Q N 4.419 123.931 119.800 -0.480 0.000 2.468 35 Q HA -0.227 4.113 4.340 -0.000 0.000 0.289 35 Q C 1.054 176.939 176.000 -0.191 0.000 1.299 35 Q CA 1.220 56.783 55.803 -0.400 0.000 0.838 35 Q CB -1.516 26.900 28.738 -0.537 0.000 1.195 35 Q HN 1.405 nan 8.270 nan 0.000 0.456 36 G N -0.644 108.074 108.800 -0.137 0.000 2.184 36 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.264 36 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.264 36 G C -0.084 174.760 174.900 -0.093 0.000 0.975 36 G CA 0.657 45.690 45.100 -0.111 0.000 0.642 36 G HN 0.299 nan 8.290 nan 0.000 0.536 37 K N 1.359 121.724 120.400 -0.059 0.000 2.274 37 K HA 0.524 4.844 4.320 -0.000 0.000 0.262 37 K C -2.726 173.736 176.600 -0.231 0.000 0.961 37 K CA -2.095 54.104 56.287 -0.147 0.000 0.833 37 K CB 2.718 35.133 32.500 -0.141 0.000 1.102 37 K HN 0.033 nan 8.250 nan 0.000 0.436 38 P HA 0.118 nan 4.420 nan 0.000 0.280 38 P C -1.397 175.331 177.300 -0.953 0.000 1.244 38 P CA -0.264 62.529 63.100 -0.512 0.000 0.784 38 P CB 0.381 31.815 31.700 -0.442 0.000 0.913 39 Y N 2.010 121.970 120.300 -0.568 0.000 2.326 39 Y HA 0.397 4.946 4.550 -0.001 0.000 0.329 39 Y C 0.043 175.455 175.900 -0.813 0.000 0.973 39 Y CA -0.476 57.266 58.100 -0.596 0.000 1.162 39 Y CB 1.275 39.639 38.460 -0.159 0.000 1.147 39 Y HN 0.307 nan 8.280 nan 0.000 0.456 40 Y N 2.699 122.730 120.300 -0.448 0.000 2.419 40 Y HA 0.718 5.267 4.550 -0.000 0.000 0.328 40 Y C -0.802 174.558 175.900 -0.900 0.000 1.162 40 Y CA -1.255 56.591 58.100 -0.423 0.000 1.174 40 Y CB 1.322 39.651 38.460 -0.219 0.000 1.228 40 Y HN 0.350 nan 8.280 nan 0.000 0.473 41 F N -0.225 119.757 119.950 0.053 0.000 2.608 41 F HA 0.588 5.114 4.527 -0.001 0.000 0.309 41 F C -0.546 174.988 175.800 -0.443 0.000 1.103 41 F CA -1.042 56.764 58.000 -0.323 0.000 0.954 41 F CB 2.358 41.066 39.000 -0.487 0.000 1.267 41 F HN 0.394 nan 8.300 nan 0.000 0.444 42 T N -1.152 113.122 114.554 -0.465 0.000 2.916 42 T HA 0.668 5.018 4.350 -0.000 0.000 0.298 42 T C -1.620 172.874 174.700 -0.342 0.000 1.031 42 T CA -0.685 61.291 62.100 -0.206 0.000 0.993 42 T CB 1.542 70.411 68.868 0.001 0.000 1.045 42 T HN 0.613 nan 8.240 nan 0.000 0.454 43 W N 0.976 122.386 121.300 0.183 0.000 3.127 43 W HA 0.539 5.199 4.660 -0.001 0.000 0.330 43 W C 0.763 177.365 176.519 0.140 0.000 1.187 43 W CA -0.253 57.177 57.345 0.140 0.000 1.198 43 W CB 1.786 31.313 29.460 0.112 0.000 1.408 43 W HN 1.395 nan 8.180 nan 0.000 0.529 44 G N 1.627 110.632 108.800 0.342 0.000 2.553 44 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.242 44 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.242 44 G C -0.918 174.091 174.900 0.182 0.000 1.277 44 G CA 0.099 45.334 45.100 0.225 0.000 0.910 44 G HN 0.801 nan 8.290 nan 0.000 0.576 45 K N -1.852 118.638 120.400 0.150 0.000 2.422 45 K HA 0.932 5.252 4.320 -0.000 0.000 0.251 45 K C 0.859 177.559 176.600 0.167 0.000 0.933 45 K CA 0.548 56.914 56.287 0.132 0.000 0.798 45 K CB 1.276 33.823 32.500 0.079 0.000 1.238 45 K HN 2.213 nan 8.250 nan 0.000 0.428 46 A N 0.195 123.120 122.820 0.174 0.000 1.930 46 A HA 0.115 4.435 4.320 -0.000 0.000 0.215 46 A C 0.507 178.271 177.584 0.300 0.000 1.176 46 A CA 1.637 53.787 52.037 0.189 0.000 0.632 46 A CB -0.266 18.801 19.000 0.111 0.000 0.819 46 A HN 0.838 nan 8.150 nan 0.000 0.445 47 D N -0.929 119.633 120.400 0.270 0.000 2.421 47 D HA 0.415 5.055 4.640 -0.000 0.000 0.254 47 D C 0.807 177.226 176.300 0.198 0.000 1.238 47 D CA -0.491 53.717 54.000 0.348 0.000 0.919 47 D CB 0.343 41.351 40.800 0.347 0.000 1.152 47 D HN 0.189 nan 8.370 nan 0.000 0.552 48 I N 1.987 122.653 120.570 0.159 0.000 2.208 48 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 48 I C 2.322 178.447 176.117 0.013 0.000 1.097 48 I CA 1.161 62.456 61.300 -0.009 0.000 1.363 48 I CB -0.378 37.496 38.000 -0.210 0.000 1.051 48 I HN 0.384 nan 8.210 nan 0.000 0.413 49 A N 1.715 124.551 122.820 0.027 0.000 1.834 49 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 49 A C 1.935 179.529 177.584 0.016 0.000 1.203 49 A CA 2.001 54.034 52.037 -0.007 0.000 0.621 49 A CB -0.861 18.103 19.000 -0.061 0.000 0.841 49 A HN 0.447 nan 8.150 nan 0.000 0.446 50 N N 0.367 119.095 118.700 0.046 0.000 2.575 50 N HA -0.089 4.651 4.740 -0.000 0.000 0.192 50 N C 0.028 175.574 175.510 0.061 0.000 1.200 50 N CA 0.797 53.882 53.050 0.058 0.000 0.897 50 N CB -0.503 38.038 38.487 0.089 0.000 0.990 50 N HN 0.538 nan 8.380 nan 0.000 0.449 51 N N 1.424 120.159 118.700 0.058 0.000 2.688 51 N HA -0.199 4.541 4.740 -0.000 0.000 0.258 51 N C -1.261 174.288 175.510 0.065 0.000 1.016 51 N CA 0.528 53.609 53.050 0.052 0.000 0.747 51 N CB -0.607 37.901 38.487 0.034 0.000 0.895 51 N HN 0.276 nan 8.380 nan 0.000 0.543 52 R N 0.668 121.221 120.500 0.088 0.000 2.437 52 R HA 0.527 4.867 4.340 -0.000 0.000 0.310 52 R C -2.515 173.846 176.300 0.101 0.000 0.955 52 R CA -1.642 54.513 56.100 0.091 0.000 0.851 52 R CB 1.859 32.218 30.300 0.099 0.000 1.161 52 R HN 0.195 nan 8.270 nan 0.000 0.446 53 P HA 0.145 nan 4.420 nan 0.000 0.278 53 P C -0.054 177.319 177.300 0.122 0.000 1.258 53 P CA -0.528 62.635 63.100 0.105 0.000 0.811 53 P CB 0.981 32.731 31.700 0.083 0.000 1.063 54 V N 1.762 121.775 119.914 0.164 0.000 2.637 54 V HA 0.201 4.321 4.120 -0.000 0.000 0.296 54 V C 0.882 177.070 176.094 0.157 0.000 1.046 54 V CA 0.825 63.255 62.300 0.216 0.000 1.066 54 V CB 0.408 32.442 31.823 0.352 0.000 0.968 54 V HN 0.680 nan 8.190 nan 0.000 0.483 55 T N 3.507 118.149 114.554 0.148 0.000 2.907 55 T HA 0.269 4.619 4.350 -0.000 0.000 0.290 55 T C 0.718 175.469 174.700 0.086 0.000 1.066 55 T CA -0.599 61.549 62.100 0.081 0.000 1.012 55 T CB 1.845 70.742 68.868 0.048 0.000 1.184 55 T HN 0.645 nan 8.240 nan 0.000 0.522 56 Q N -0.146 119.648 119.800 -0.010 0.000 2.364 56 Q HA -0.087 4.253 4.340 -0.000 0.000 0.207 56 Q C 1.380 177.326 176.000 -0.090 0.000 0.970 56 Q CA 1.180 56.927 55.803 -0.093 0.000 0.888 56 Q CB 0.006 28.593 28.738 -0.250 0.000 0.951 56 Q HN 0.504 nan 8.270 nan 0.000 0.469 57 Q N -0.469 119.296 119.800 -0.058 0.000 2.356 57 Q HA 0.080 4.420 4.340 -0.000 0.000 0.205 57 Q C 0.027 176.042 176.000 0.025 0.000 0.901 57 Q CA 0.227 55.979 55.803 -0.086 0.000 0.938 57 Q CB 0.767 29.431 28.738 -0.124 0.000 1.081 57 Q HN 0.067 nan 8.270 nan 0.000 0.517 58 T N 1.609 116.222 114.554 0.099 0.000 2.902 58 T HA 0.134 4.484 4.350 -0.000 0.000 0.301 58 T C -0.028 174.771 174.700 0.166 0.000 1.012 58 T CA 0.164 62.326 62.100 0.103 0.000 1.151 58 T CB 0.306 69.227 68.868 0.089 0.000 0.946 58 T HN 0.155 nan 8.240 nan 0.000 0.542 59 L N 3.817 125.070 121.223 0.051 0.000 2.292 59 L HA 0.528 4.868 4.340 -0.000 0.000 0.284 59 L C -0.446 176.396 176.870 -0.046 0.000 1.065 59 L CA -0.519 54.350 54.840 0.048 0.000 0.806 59 L CB 0.518 42.521 42.059 -0.093 0.000 1.175 59 L HN 0.570 nan 8.230 nan 0.000 0.431 60 F N 0.589 120.554 119.950 0.024 0.000 2.561 60 F HA 0.344 4.871 4.527 -0.000 0.000 0.321 60 F C 0.366 175.931 175.800 -0.391 0.000 1.065 60 F CA -0.817 57.159 58.000 -0.040 0.000 0.934 60 F CB 1.748 40.865 39.000 0.195 0.000 1.215 60 F HN 0.401 nan 8.300 nan 0.000 0.471 61 E N 2.882 122.570 120.200 -0.853 0.000 2.223 61 E HA 0.172 4.522 4.350 -0.000 0.000 0.282 61 E C 0.423 176.939 176.600 -0.141 0.000 1.046 61 E CA -0.096 55.966 56.400 -0.564 0.000 0.857 61 E CB 0.942 30.197 29.700 -0.741 0.000 1.055 61 E HN 0.615 nan 8.360 nan 0.000 0.409 62 L N 2.930 124.157 121.223 0.006 0.000 2.492 62 L HA 0.034 4.374 4.340 -0.000 0.000 0.223 62 L C 1.438 178.407 176.870 0.166 0.000 1.132 62 L CA 0.452 55.366 54.840 0.123 0.000 0.850 62 L CB -0.930 41.197 42.059 0.112 0.000 0.966 62 L HN 0.898 nan 8.230 nan 0.000 0.454 63 G N 0.472 109.368 108.800 0.161 0.000 2.614 63 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.303 63 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.303 63 G C 0.898 175.941 174.900 0.238 0.000 1.270 63 G CA 0.478 45.709 45.100 0.219 0.000 0.988 63 G HN 0.219 nan 8.290 nan 0.000 0.551 64 S N -0.273 115.570 115.700 0.238 0.000 2.493 64 S HA -0.004 4.466 4.470 -0.000 0.000 0.243 64 S C 2.430 177.157 174.600 0.212 0.000 0.991 64 S CA 1.346 59.695 58.200 0.249 0.000 0.957 64 S CB -0.227 63.150 63.200 0.294 0.000 0.756 64 S HN 0.709 nan 8.310 nan 0.000 0.521 65 V N 1.380 121.410 119.914 0.194 0.000 2.720 65 V HA -0.142 3.978 4.120 -0.000 0.000 0.256 65 V C 2.141 178.343 176.094 0.180 0.000 1.082 65 V CA 1.486 63.883 62.300 0.162 0.000 1.101 65 V CB -0.821 31.122 31.823 0.200 0.000 0.693 65 V HN 0.443 nan 8.190 nan 0.000 0.479 66 S N -0.209 115.619 115.700 0.214 0.000 2.440 66 S HA -0.240 4.230 4.470 -0.000 0.000 0.240 66 S C 1.874 176.614 174.600 0.233 0.000 1.014 66 S CA 1.318 59.659 58.200 0.235 0.000 0.980 66 S CB -0.290 62.978 63.200 0.113 0.000 0.775 66 S HN 0.667 nan 8.310 nan 0.000 0.499 67 K N 0.840 121.338 120.400 0.164 0.000 2.283 67 K HA -0.066 4.253 4.320 -0.000 0.000 0.202 67 K C 2.427 179.052 176.600 0.042 0.000 1.048 67 K CA 1.505 57.875 56.287 0.138 0.000 0.948 67 K CB -0.403 32.205 32.500 0.179 0.000 0.742 67 K HN 0.599 nan 8.250 nan 0.000 0.458 68 T N -1.209 113.281 114.554 -0.108 0.000 2.904 68 T HA -0.079 4.271 4.350 -0.000 0.000 0.267 68 T C 1.737 176.428 174.700 -0.015 0.000 1.059 68 T CA 0.710 62.568 62.100 -0.405 0.000 1.137 68 T CB -0.333 67.884 68.868 -1.086 0.000 0.879 68 T HN 0.025 nan 8.240 nan 0.000 0.467 69 F N 2.515 122.492 119.950 0.046 0.000 2.206 69 F HA 0.087 4.614 4.527 -0.000 0.000 0.298 69 F C 2.740 178.583 175.800 0.072 0.000 1.090 69 F CA 0.917 58.884 58.000 -0.056 0.000 1.323 69 F CB -0.630 38.171 39.000 -0.331 0.000 1.028 69 F HN 0.209 nan 8.300 nan 0.000 0.492 70 N N 1.043 119.927 118.700 0.306 0.000 2.058 70 N HA -0.146 4.594 4.740 -0.000 0.000 0.191 70 N C 2.193 177.898 175.510 0.324 0.000 1.037 70 N CA 1.893 55.149 53.050 0.343 0.000 0.848 70 N CB -0.976 37.704 38.487 0.322 0.000 1.021 70 N HN 0.279 nan 8.380 nan 0.000 0.422 71 G N 0.802 109.747 108.800 0.242 0.000 2.476 71 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.218 71 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.218 71 G C 1.812 176.862 174.900 0.249 0.000 1.164 71 G CA 1.234 46.462 45.100 0.212 0.000 0.768 71 G HN 0.282 nan 8.290 nan 0.000 0.560 72 V N 0.601 120.672 119.914 0.261 0.000 2.358 72 V HA -0.098 4.021 4.120 -0.000 0.000 0.246 72 V C 2.675 178.894 176.094 0.209 0.000 1.047 72 V CA 1.600 64.063 62.300 0.271 0.000 1.035 72 V CB -0.345 31.711 31.823 0.388 0.000 0.658 72 V HN 0.371 nan 8.190 nan 0.000 0.452 73 L N 1.154 122.485 121.223 0.180 0.000 2.083 73 L HA -0.034 4.305 4.340 -0.000 0.000 0.209 73 L C 2.242 179.158 176.870 0.076 0.000 1.083 73 L CA 2.386 57.273 54.840 0.078 0.000 0.752 73 L CB -1.046 40.995 42.059 -0.029 0.000 0.899 73 L HN 0.263 nan 8.230 nan 0.000 0.433 74 G N -1.144 107.757 108.800 0.169 0.000 2.402 74 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.216 74 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.216 74 G C 1.498 176.513 174.900 0.193 0.000 1.162 74 G CA 0.484 45.713 45.100 0.214 0.000 0.777 74 G HN 0.572 nan 8.290 nan 0.000 0.539 75 G N 0.730 109.647 108.800 0.196 0.000 2.459 75 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.217 75 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.217 75 G C 1.516 176.480 174.900 0.105 0.000 1.183 75 G CA 1.370 46.562 45.100 0.153 0.000 0.776 75 G HN 0.446 nan 8.290 nan 0.000 0.552 76 D N 1.185 121.640 120.400 0.092 0.000 2.116 76 D HA -0.145 4.495 4.640 -0.000 0.000 0.193 76 D C 2.733 179.055 176.300 0.037 0.000 0.998 76 D CA 1.484 55.519 54.000 0.058 0.000 0.836 76 D CB -0.214 40.617 40.800 0.053 0.000 0.951 76 D HN 0.241 nan 8.370 nan 0.000 0.449 77 A N 0.960 123.795 122.820 0.024 0.000 1.908 77 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 77 A C 2.543 180.138 177.584 0.020 0.000 1.181 77 A CA 1.274 53.309 52.037 -0.002 0.000 0.627 77 A CB -0.751 18.218 19.000 -0.050 0.000 0.818 77 A HN 0.388 nan 8.150 nan 0.000 0.445 78 I N -0.352 120.247 120.570 0.048 0.000 2.113 78 I HA -0.304 3.866 4.170 -0.000 0.000 0.238 78 I C 3.037 179.185 176.117 0.052 0.000 1.070 78 I CA 1.143 62.480 61.300 0.061 0.000 1.332 78 I CB -0.551 37.503 38.000 0.090 0.000 1.044 78 I HN 0.366 nan 8.210 nan 0.000 0.402 79 A N 0.907 123.758 122.820 0.052 0.000 1.927 79 A HA -0.271 4.049 4.320 -0.000 0.000 0.220 79 A C 2.325 179.927 177.584 0.030 0.000 1.185 79 A CA 1.972 54.033 52.037 0.041 0.000 0.639 79 A CB -0.747 18.278 19.000 0.041 0.000 0.820 79 A HN 0.390 nan 8.150 nan 0.000 0.451 80 R N -1.795 118.721 120.500 0.026 0.000 2.280 80 R HA 0.151 4.491 4.340 -0.000 0.000 0.207 80 R C 1.394 177.707 176.300 0.022 0.000 1.043 80 R CA 0.609 56.720 56.100 0.019 0.000 1.006 80 R CB -0.220 30.086 30.300 0.011 0.000 0.885 80 R HN 0.807 nan 8.270 nan 0.000 0.467 81 G N 0.665 109.483 108.800 0.030 0.000 2.136 81 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.242 81 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.242 81 G C 0.516 175.441 174.900 0.042 0.000 0.989 81 G CA 0.446 45.568 45.100 0.037 0.000 0.682 81 G HN 0.425 nan 8.290 nan 0.000 0.522 82 E N -0.567 119.653 120.200 0.034 0.000 2.072 82 E HA 0.157 4.507 4.350 -0.000 0.000 0.190 82 E C 1.626 178.265 176.600 0.064 0.000 0.982 82 E CA 1.256 57.679 56.400 0.038 0.000 0.803 82 E CB 0.085 29.788 29.700 0.005 0.000 0.755 82 E HN 0.898 nan 8.360 nan 0.000 0.453 83 I N -2.657 117.937 120.570 0.039 0.000 3.108 83 I HA 0.503 4.673 4.170 -0.000 0.000 0.312 83 I C -0.916 175.252 176.117 0.085 0.000 1.095 83 I CA -1.147 60.184 61.300 0.052 0.000 1.000 83 I CB 2.153 40.072 38.000 -0.135 0.000 1.229 83 I HN -0.365 nan 8.210 nan 0.000 0.454 84 K N 2.311 122.785 120.400 0.125 0.000 2.397 84 K HA 0.502 4.821 4.320 -0.000 0.000 0.253 84 K C 0.272 176.941 176.600 0.114 0.000 0.932 84 K CA -0.707 55.647 56.287 0.112 0.000 0.795 84 K CB 2.534 35.102 32.500 0.113 0.000 1.159 84 K HN 0.663 nan 8.250 nan 0.000 0.424 85 L N 1.079 122.354 121.223 0.085 0.000 2.127 85 L HA -0.224 4.115 4.340 -0.000 0.000 0.211 85 L C 2.115 179.013 176.870 0.047 0.000 1.089 85 L CA 1.606 56.477 54.840 0.052 0.000 0.757 85 L CB -0.364 41.677 42.059 -0.029 0.000 0.899 85 L HN 0.695 nan 8.230 nan 0.000 0.434 86 S N -2.298 113.438 115.700 0.061 0.000 2.489 86 S HA -0.040 4.430 4.470 -0.000 0.000 0.228 86 S C 0.654 175.316 174.600 0.104 0.000 0.995 86 S CA -0.138 58.099 58.200 0.062 0.000 0.934 86 S CB -0.435 62.800 63.200 0.059 0.000 0.771 86 S HN 0.250 nan 8.310 nan 0.000 0.522 87 D N 4.318 124.808 120.400 0.150 0.000 2.443 87 D HA 0.211 4.850 4.640 -0.000 0.000 0.239 87 D C -2.299 174.135 176.300 0.224 0.000 1.136 87 D CA -1.318 52.801 54.000 0.198 0.000 0.879 87 D CB 0.502 41.502 40.800 0.334 0.000 1.195 87 D HN 0.254 nan 8.370 nan 0.000 0.443 88 P HA -0.013 nan 4.420 nan 0.000 0.271 88 P C 1.004 178.451 177.300 0.244 0.000 1.216 88 P CA -0.363 62.857 63.100 0.199 0.000 0.776 88 P CB 1.142 32.921 31.700 0.133 0.000 0.881 89 V N 2.765 122.843 119.914 0.274 0.000 2.324 89 V HA -0.264 3.856 4.120 -0.000 0.000 0.250 89 V C 2.926 179.121 176.094 0.167 0.000 1.060 89 V CA 2.933 65.386 62.300 0.256 0.000 1.042 89 V CB -1.682 30.284 31.823 0.239 0.000 0.650 89 V HN 0.752 nan 8.190 nan 0.000 0.450 90 T N -0.853 113.761 114.554 0.101 0.000 2.737 90 T HA -0.380 3.970 4.350 -0.000 0.000 0.269 90 T C 1.921 176.607 174.700 -0.023 0.000 1.040 90 T CA 2.423 64.537 62.100 0.023 0.000 1.142 90 T CB -0.321 68.571 68.868 0.040 0.000 0.861 90 T HN 0.626 nan 8.240 nan 0.000 0.456 91 Q N -1.268 118.474 119.800 -0.095 0.000 2.197 91 Q HA -0.153 4.187 4.340 -0.000 0.000 0.207 91 Q C 1.427 177.133 176.000 -0.490 0.000 0.984 91 Q CA 1.892 57.489 55.803 -0.344 0.000 0.869 91 Q CB -0.228 28.188 28.738 -0.536 0.000 0.906 91 Q HN 0.801 nan 8.270 nan 0.000 0.426 92 Y N -2.961 117.365 120.300 0.043 0.000 2.478 92 Y HA 0.123 4.673 4.550 -0.000 0.000 0.261 92 Y C -0.118 175.833 175.900 0.086 0.000 1.127 92 Y CA -0.139 57.976 58.100 0.025 0.000 1.288 92 Y CB 0.759 39.208 38.460 -0.019 0.000 1.084 92 Y HN 0.196 nan 8.280 nan 0.000 0.530 93 W N 1.617 122.892 121.300 -0.041 0.000 2.183 93 W HA 0.380 5.040 4.660 -0.001 0.000 0.289 93 W C -2.717 173.730 176.519 -0.120 0.000 1.029 93 W CA -3.309 53.978 57.345 -0.097 0.000 1.264 93 W CB 0.952 30.313 29.460 -0.165 0.000 1.232 93 W HN -0.127 nan 8.180 nan 0.000 0.311 94 P HA -0.139 nan 4.420 nan 0.000 0.221 94 P C 1.283 178.543 177.300 -0.068 0.000 1.150 94 P CA 1.509 64.608 63.100 -0.003 0.000 0.800 94 P CB 0.350 32.056 31.700 0.010 0.000 0.787 95 E N -0.681 119.484 120.200 -0.058 0.000 2.401 95 E HA -0.128 4.221 4.350 -0.000 0.000 0.199 95 E C 0.275 176.645 176.600 -0.383 0.000 1.023 95 E CA 0.186 56.494 56.400 -0.154 0.000 0.859 95 E CB -0.415 29.270 29.700 -0.024 0.000 0.780 95 E HN 0.043 nan 8.360 nan 0.000 0.523 96 L N 1.637 122.520 121.223 -0.566 0.000 2.352 96 L HA 0.256 4.596 4.340 -0.000 0.000 0.272 96 L C -0.812 175.843 176.870 -0.357 0.000 1.109 96 L CA 0.030 54.459 54.840 -0.686 0.000 0.952 96 L CB 0.681 42.068 42.059 -1.119 0.000 1.314 96 L HN -0.156 nan 8.230 nan 0.000 0.427 97 T N 1.970 116.398 114.554 -0.209 0.000 2.944 97 T HA 0.889 5.238 4.350 -0.000 0.000 0.284 97 T C 0.021 174.757 174.700 0.059 0.000 1.010 97 T CA -0.345 61.721 62.100 -0.056 0.000 1.025 97 T CB 1.613 70.458 68.868 -0.039 0.000 1.079 97 T HN 0.914 nan 8.240 nan 0.000 0.516 98 G N 0.995 109.862 108.800 0.111 0.000 3.313 98 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.659 98 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.659 98 G C 0.131 175.147 174.900 0.193 0.000 1.286 98 G CA -0.692 44.508 45.100 0.167 0.000 1.077 98 G HN 0.621 nan 8.290 nan 0.000 0.551 99 K N 0.941 121.394 120.400 0.090 0.000 2.360 99 K HA -0.137 4.183 4.320 -0.000 0.000 0.201 99 K C 2.656 179.276 176.600 0.035 0.000 1.046 99 K CA 1.627 57.952 56.287 0.064 0.000 0.945 99 K CB 0.059 32.572 32.500 0.021 0.000 0.750 99 K HN 0.735 nan 8.250 nan 0.000 0.464 100 Q N -0.828 118.951 119.800 -0.035 0.000 2.364 100 Q HA -0.183 4.157 4.340 -0.000 0.000 0.207 100 Q C 0.965 176.852 176.000 -0.189 0.000 0.970 100 Q CA 1.251 56.928 55.803 -0.210 0.000 0.888 100 Q CB -0.424 28.052 28.738 -0.436 0.000 0.951 100 Q HN 0.419 nan 8.270 nan 0.000 0.469 101 W N 1.749 123.096 121.300 0.080 0.000 3.077 101 W HA 0.072 4.732 4.660 -0.001 0.000 0.266 101 W C 2.482 179.061 176.519 0.100 0.000 1.300 101 W CA 0.144 57.564 57.345 0.125 0.000 1.586 101 W CB 0.250 29.767 29.460 0.094 0.000 1.103 101 W HN 0.188 nan 8.180 nan 0.000 0.652 102 Q N 0.767 120.714 119.800 0.245 0.000 2.062 102 Q HA -0.161 4.178 4.340 -0.000 0.000 0.209 102 Q C 1.744 177.851 176.000 0.177 0.000 0.996 102 Q CA 2.430 58.339 55.803 0.176 0.000 0.859 102 Q CB -1.171 27.635 28.738 0.113 0.000 0.920 102 Q HN 0.297 nan 8.270 nan 0.000 0.415 103 G N 0.764 109.660 108.800 0.160 0.000 3.314 103 G HA2 0.322 4.281 3.960 -0.000 0.000 0.238 103 G HA3 0.322 4.281 3.960 -0.000 0.000 0.238 103 G C 0.373 175.426 174.900 0.254 0.000 1.184 103 G CA -0.461 44.746 45.100 0.177 0.000 0.806 103 G HN 0.271 nan 8.290 nan 0.000 0.536 104 I N 2.147 122.905 120.570 0.313 0.000 2.331 104 I HA 0.289 4.459 4.170 -0.000 0.000 0.292 104 I C 0.613 176.996 176.117 0.443 0.000 0.998 104 I CA -0.479 61.086 61.300 0.441 0.000 1.267 104 I CB 1.707 39.960 38.000 0.422 0.000 1.386 104 I HN 0.143 nan 8.210 nan 0.000 0.476 105 S N 5.528 121.510 115.700 0.470 0.000 2.766 105 S HA 0.419 4.888 4.470 -0.000 0.000 0.307 105 S C 0.707 175.425 174.600 0.197 0.000 1.121 105 S CA -0.753 57.586 58.200 0.231 0.000 0.980 105 S CB 1.459 64.696 63.200 0.062 0.000 1.159 105 S HN 0.427 nan 8.310 nan 0.000 0.546 106 L N 0.349 121.670 121.223 0.163 0.000 2.046 106 L HA 0.039 4.379 4.340 -0.000 0.000 0.208 106 L C 2.410 179.313 176.870 0.056 0.000 1.077 106 L CA 1.426 56.384 54.840 0.196 0.000 0.747 106 L CB -1.637 40.553 42.059 0.217 0.000 0.896 106 L HN 0.848 nan 8.230 nan 0.000 0.432 107 L N -0.683 120.500 121.223 -0.067 0.000 2.021 107 L HA -0.294 4.046 4.340 -0.000 0.000 0.215 107 L C 2.479 179.310 176.870 -0.065 0.000 1.074 107 L CA 1.990 56.728 54.840 -0.171 0.000 0.760 107 L CB -0.746 41.206 42.059 -0.179 0.000 0.889 107 L HN 0.446 nan 8.230 nan 0.000 0.433 108 H N -1.314 117.833 119.070 0.127 0.000 2.387 108 H HA -0.132 4.424 4.556 -0.001 0.000 0.299 108 H C 2.217 177.559 175.328 0.025 0.000 1.090 108 H CA 1.598 57.709 56.048 0.105 0.000 1.332 108 H CB -0.132 29.719 29.762 0.149 0.000 1.386 108 H HN 0.337 nan 8.280 nan 0.000 0.516 109 L N 0.014 121.328 121.223 0.153 0.000 2.044 109 L HA -0.109 4.231 4.340 -0.000 0.000 0.205 109 L C 2.845 179.649 176.870 -0.109 0.000 1.075 109 L CA 0.738 55.636 54.840 0.097 0.000 0.747 109 L CB -0.469 41.706 42.059 0.192 0.000 0.903 109 L HN 0.338 nan 8.230 nan 0.000 0.435 110 A N 0.033 122.653 122.820 -0.333 0.000 1.933 110 A HA -0.192 4.127 4.320 -0.000 0.000 0.218 110 A C 2.171 179.346 177.584 -0.681 0.000 1.175 110 A CA 2.217 53.800 52.037 -0.758 0.000 0.628 110 A CB -0.802 17.434 19.000 -1.273 0.000 0.814 110 A HN 0.506 nan 8.150 nan 0.000 0.444 111 T N -6.013 108.272 114.554 -0.448 0.000 3.145 111 T HA 0.306 4.656 4.350 -0.000 0.000 0.255 111 T C 0.204 174.726 174.700 -0.297 0.000 1.039 111 T CA 0.252 62.122 62.100 -0.383 0.000 0.928 111 T CB -0.637 68.295 68.868 0.106 0.000 1.029 111 T HN 0.705 nan 8.240 nan 0.000 0.554 112 Y N 0.853 121.148 120.300 -0.008 0.000 3.929 112 Y HA -0.248 4.302 4.550 -0.001 0.000 0.225 112 Y C 1.096 176.962 175.900 -0.058 0.000 1.200 112 Y CA 0.558 58.655 58.100 -0.005 0.000 1.791 112 Y CB -3.148 35.333 38.460 0.035 0.000 1.561 112 Y HN 0.617 nan 8.280 nan 0.000 0.657 113 T N -4.571 109.978 114.554 -0.009 0.000 3.296 113 T HA 0.698 5.048 4.350 -0.000 0.000 0.285 113 T C 1.352 176.029 174.700 -0.038 0.000 1.014 113 T CA 0.114 62.131 62.100 -0.139 0.000 0.920 113 T CB 0.603 69.110 68.868 -0.602 0.000 1.143 113 T HN 0.492 nan 8.240 nan 0.000 0.522 114 A N 1.249 124.118 122.820 0.080 0.000 2.121 114 A HA 0.551 4.870 4.320 -0.000 0.000 0.218 114 A C 1.934 179.617 177.584 0.165 0.000 1.154 114 A CA 0.686 52.773 52.037 0.083 0.000 0.679 114 A CB -0.855 18.192 19.000 0.079 0.000 0.795 114 A HN 1.537 nan 8.150 nan 0.000 0.458 115 G N -3.221 105.745 108.800 0.275 0.000 2.157 115 G HA2 0.387 4.347 3.960 -0.000 0.000 0.118 115 G HA3 0.387 4.347 3.960 -0.000 0.000 0.118 115 G C 0.988 176.142 174.900 0.424 0.000 1.032 115 G CA 0.328 45.676 45.100 0.414 0.000 0.697 115 G HN 2.021 nan 8.290 nan 0.000 0.495 116 G N -0.816 108.272 108.800 0.481 0.000 2.226 116 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.176 116 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.176 116 G C 0.342 175.421 174.900 0.299 0.000 1.042 116 G CA -0.055 45.254 45.100 0.349 0.000 0.732 116 G HN 1.214 nan 8.290 nan 0.000 0.494 117 L N 1.649 122.935 121.223 0.105 0.000 2.485 117 L HA 0.277 4.617 4.340 -0.000 0.000 0.275 117 L C -0.932 175.996 176.870 0.097 0.000 1.207 117 L CA -1.343 53.427 54.840 -0.116 0.000 0.855 117 L CB 0.422 42.356 42.059 -0.207 0.000 1.114 117 L HN 0.099 nan 8.230 nan 0.000 0.485 118 P HA -0.023 nan 4.420 nan 0.000 0.274 118 P C 0.550 177.895 177.300 0.076 0.000 1.231 118 P CA -0.544 62.634 63.100 0.130 0.000 0.790 118 P CB 0.970 32.761 31.700 0.151 0.000 0.951 119 L N 0.414 121.667 121.223 0.050 0.000 2.051 119 L HA -0.170 4.170 4.340 -0.000 0.000 0.214 119 L C 0.764 177.625 176.870 -0.016 0.000 1.076 119 L CA 2.163 57.006 54.840 0.005 0.000 0.758 119 L CB -0.561 41.517 42.059 0.032 0.000 0.890 119 L HN 0.377 nan 8.230 nan 0.000 0.433 120 Q N -1.210 118.582 119.800 -0.013 0.000 2.423 120 Q HA 0.396 4.735 4.340 -0.000 0.000 0.278 120 Q C -0.931 175.008 176.000 -0.102 0.000 1.097 120 Q CA -0.842 54.938 55.803 -0.038 0.000 0.809 120 Q CB 2.079 30.787 28.738 -0.050 0.000 1.391 120 Q HN -0.127 nan 8.270 nan 0.000 0.428 121 V N 3.073 122.901 119.914 -0.145 0.000 2.715 121 V HA 0.147 4.266 4.120 -0.000 0.000 0.299 121 V C -1.910 173.981 176.094 -0.337 0.000 1.054 121 V CA -0.959 61.110 62.300 -0.386 0.000 1.077 121 V CB 0.510 32.166 31.823 -0.279 0.000 0.972 121 V HN 0.631 nan 8.190 nan 0.000 0.484 122 P HA 0.073 nan 4.420 nan 0.000 0.268 122 P C 0.211 177.408 177.300 -0.171 0.000 1.208 122 P CA -0.117 62.825 63.100 -0.263 0.000 0.777 122 P CB 0.466 32.009 31.700 -0.261 0.000 0.875 123 D N 0.303 120.645 120.400 -0.096 0.000 2.309 123 D HA -0.132 4.507 4.640 -0.000 0.000 0.212 123 D C 0.947 177.220 176.300 -0.045 0.000 0.968 123 D CA 1.112 55.078 54.000 -0.057 0.000 0.882 123 D CB -0.205 40.574 40.800 -0.035 0.000 0.918 123 D HN 0.500 nan 8.370 nan 0.000 0.503 124 D N -0.544 119.825 120.400 -0.052 0.000 2.363 124 D HA -0.029 4.611 4.640 -0.000 0.000 0.214 124 D C -0.134 176.148 176.300 -0.031 0.000 1.093 124 D CA -0.028 53.955 54.000 -0.029 0.000 0.837 124 D CB 0.154 40.946 40.800 -0.012 0.000 0.948 124 D HN -0.103 nan 8.370 nan 0.000 0.507 125 V N 1.851 121.724 119.914 -0.068 0.000 2.275 125 V HA 0.307 4.427 4.120 -0.000 0.000 0.272 125 V C 0.756 176.822 176.094 -0.045 0.000 1.028 125 V CA -0.041 62.218 62.300 -0.068 0.000 0.810 125 V CB 1.005 32.724 31.823 -0.174 0.000 1.043 125 V HN 0.357 nan 8.190 nan 0.000 0.453 126 T N -1.015 113.535 114.554 -0.008 0.000 3.275 126 T HA 0.347 4.697 4.350 -0.000 0.000 0.298 126 T C -0.257 174.454 174.700 0.017 0.000 0.988 126 T CA -0.100 62.001 62.100 0.003 0.000 0.936 126 T CB -0.008 68.864 68.868 0.005 0.000 1.159 126 T HN 0.659 nan 8.240 nan 0.000 0.519 127 D N -0.315 120.104 120.400 0.031 0.000 2.622 127 D HA 0.358 4.998 4.640 -0.000 0.000 0.255 127 D C 0.380 176.722 176.300 0.071 0.000 1.246 127 D CA -0.951 53.074 54.000 0.041 0.000 0.795 127 D CB 1.168 41.990 40.800 0.036 0.000 1.369 127 D HN -0.129 nan 8.370 nan 0.000 0.425 128 K N 0.373 120.819 120.400 0.077 0.000 2.211 128 K HA 0.184 4.504 4.320 -0.000 0.000 0.203 128 K C 1.807 178.508 176.600 0.169 0.000 1.050 128 K CA 1.489 57.849 56.287 0.120 0.000 0.945 128 K CB -0.441 32.112 32.500 0.088 0.000 0.732 128 K HN 0.442 nan 8.250 nan 0.000 0.451 129 A N 1.268 124.165 122.820 0.128 0.000 1.897 129 A HA 0.068 4.388 4.320 -0.000 0.000 0.215 129 A C 2.402 180.066 177.584 0.134 0.000 1.181 129 A CA 1.501 53.613 52.037 0.126 0.000 0.620 129 A CB -0.819 18.232 19.000 0.085 0.000 0.821 129 A HN 0.285 nan 8.150 nan 0.000 0.443 130 A N -0.519 122.372 122.820 0.117 0.000 1.930 130 A HA -0.004 4.316 4.320 -0.000 0.000 0.217 130 A C 2.092 179.783 177.584 0.179 0.000 1.175 130 A CA 1.611 53.718 52.037 0.116 0.000 0.627 130 A CB -0.585 18.458 19.000 0.073 0.000 0.815 130 A HN 0.546 nan 8.150 nan 0.000 0.443 131 L N -0.720 120.632 121.223 0.215 0.000 2.012 131 L HA -0.154 4.185 4.340 -0.000 0.000 0.210 131 L C 2.303 179.456 176.870 0.470 0.000 1.073 131 L CA 2.058 57.102 54.840 0.340 0.000 0.748 131 L CB -0.547 41.732 42.059 0.366 0.000 0.891 131 L HN 0.400 nan 8.230 nan 0.000 0.431 132 L N -0.502 120.952 121.223 0.385 0.000 2.046 132 L HA -0.193 4.146 4.340 -0.000 0.000 0.208 132 L C 2.724 179.656 176.870 0.104 0.000 1.077 132 L CA 1.836 56.787 54.840 0.184 0.000 0.747 132 L CB -0.661 41.464 42.059 0.110 0.000 0.896 132 L HN 0.317 nan 8.230 nan 0.000 0.432 133 R N -1.286 119.302 120.500 0.146 0.000 2.073 133 R HA -0.247 4.093 4.340 -0.000 0.000 0.234 133 R C 2.374 178.770 176.300 0.159 0.000 1.134 133 R CA 1.961 58.134 56.100 0.121 0.000 0.952 133 R CB -0.693 29.675 30.300 0.113 0.000 0.850 133 R HN 0.420 nan 8.270 nan 0.000 0.433 134 F N 0.786 120.767 119.950 0.052 0.000 2.043 134 F HA -0.296 4.230 4.527 -0.001 0.000 0.297 134 F C 1.583 177.439 175.800 0.094 0.000 1.118 134 F CA 1.730 59.732 58.000 0.004 0.000 1.202 134 F CB -0.879 38.037 39.000 -0.139 0.000 0.965 134 F HN 0.050 nan 8.300 nan 0.000 0.482 135 Y N 0.223 120.396 120.300 -0.212 0.000 2.242 135 Y HA -0.164 4.386 4.550 -0.001 0.000 0.291 135 Y C 2.793 178.846 175.900 0.254 0.000 1.137 135 Y CA 1.699 59.755 58.100 -0.074 0.000 1.181 135 Y CB -1.181 37.268 38.460 -0.018 0.000 0.989 135 Y HN 0.213 nan 8.280 nan 0.000 0.527 136 Q N 0.152 120.081 119.800 0.215 0.000 2.084 136 Q HA -0.182 4.157 4.340 -0.000 0.000 0.202 136 Q C 1.500 177.610 176.000 0.182 0.000 0.978 136 Q CA 1.754 57.663 55.803 0.178 0.000 0.844 136 Q CB -0.034 28.718 28.738 0.025 0.000 0.898 136 Q HN 0.367 nan 8.270 nan 0.000 0.426 137 N N -0.885 117.881 118.700 0.111 0.000 2.422 137 N HA -0.048 4.692 4.740 -0.000 0.000 0.181 137 N C -0.612 174.908 175.510 0.017 0.000 1.080 137 N CA 0.091 53.174 53.050 0.054 0.000 0.893 137 N CB -0.139 38.381 38.487 0.054 0.000 0.973 137 N HN 0.274 nan 8.380 nan 0.000 0.456 138 W N 3.403 124.606 121.300 -0.163 0.000 2.257 138 W HA -0.011 4.648 4.660 -0.001 0.000 0.337 138 W C 0.475 176.856 176.519 -0.229 0.000 1.321 138 W CA -0.048 57.146 57.345 -0.252 0.000 1.267 138 W CB 0.353 29.590 29.460 -0.371 0.000 1.187 138 W HN -0.047 nan 8.180 nan 0.000 0.565 139 Q N 8.988 128.120 119.800 -1.114 0.000 2.368 139 Q HA 0.382 4.722 4.340 -0.000 0.000 0.263 139 Q C -2.435 172.732 176.000 -1.387 0.000 1.009 139 Q CA -2.196 52.968 55.803 -1.065 0.000 0.818 139 Q CB 1.437 29.869 28.738 -0.510 0.000 1.239 139 Q HN 0.225 nan 8.270 nan 0.000 0.464 140 P HA 0.029 nan 4.420 nan 0.000 0.268 140 P C -0.215 176.703 177.300 -0.638 0.000 1.205 140 P CA 0.131 62.622 63.100 -1.014 0.000 0.771 140 P CB 0.869 32.085 31.700 -0.806 0.000 0.858 141 Q N 1.050 120.452 119.800 -0.663 0.000 2.165 141 Q HA 0.038 4.378 4.340 -0.000 0.000 0.197 141 Q C 0.136 175.548 176.000 -0.980 0.000 0.952 141 Q CA 1.059 56.248 55.803 -1.023 0.000 0.848 141 Q CB 0.126 27.796 28.738 -1.779 0.000 0.931 141 Q HN 0.576 nan 8.270 nan 0.000 0.470 142 W N -0.473 120.797 121.300 -0.049 0.000 2.929 142 W HA 0.682 5.342 4.660 0.000 0.000 0.345 142 W C -0.464 176.014 176.519 -0.069 0.000 1.151 142 W CA -1.567 55.748 57.345 -0.051 0.000 1.111 142 W CB 0.389 29.830 29.460 -0.032 0.000 1.449 142 W HN -0.135 nan 8.180 nan 0.000 0.572 143 A N 2.734 125.655 122.820 0.168 0.000 2.386 143 A HA 0.490 4.810 4.320 -0.000 0.000 0.248 143 A C -2.095 175.513 177.584 0.041 0.000 1.082 143 A CA -0.987 51.087 52.037 0.061 0.000 0.789 143 A CB -0.841 18.192 19.000 0.054 0.000 1.025 143 A HN 0.173 nan 8.150 nan 0.000 0.490 144 P HA 0.167 nan 4.420 nan 0.000 0.264 144 P C 0.969 178.144 177.300 -0.209 0.000 1.183 144 P CA 1.674 64.610 63.100 -0.273 0.000 0.763 144 P CB 0.482 31.924 31.700 -0.431 0.000 0.807 145 G N 2.325 110.963 108.800 -0.270 0.000 2.212 145 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.266 145 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.266 145 G C 1.151 175.986 174.900 -0.110 0.000 0.978 145 G CA 0.659 45.688 45.100 -0.118 0.000 0.632 145 G HN 0.715 nan 8.290 nan 0.000 0.537 146 A N -0.395 122.387 122.820 -0.062 0.000 1.858 146 A HA 0.410 4.730 4.320 -0.000 0.000 0.216 146 A C 1.328 178.797 177.584 -0.191 0.000 1.190 146 A CA 2.246 54.249 52.037 -0.056 0.000 0.617 146 A CB -0.011 19.006 19.000 0.028 0.000 0.827 146 A HN 0.583 nan 8.150 nan 0.000 0.443 147 K N -2.281 117.941 120.400 -0.297 0.000 2.509 147 K HA 0.511 4.830 4.320 -0.000 0.000 0.266 147 K C -0.772 175.631 176.600 -0.329 0.000 0.987 147 K CA -0.790 55.239 56.287 -0.430 0.000 0.868 147 K CB 2.177 34.123 32.500 -0.924 0.000 1.421 147 K HN 0.256 nan 8.250 nan 0.000 0.444 148 R N 1.965 122.300 120.500 -0.275 0.000 2.295 148 R HA 0.430 4.770 4.340 -0.000 0.000 0.324 148 R C -1.637 174.632 176.300 -0.053 0.000 0.968 148 R CA -0.629 55.399 56.100 -0.120 0.000 0.837 148 R CB 0.648 30.911 30.300 -0.061 0.000 1.133 148 R HN 0.439 nan 8.270 nan 0.000 0.450 149 L N 5.649 126.917 121.223 0.075 0.000 2.372 149 L HA 0.298 4.638 4.340 -0.000 0.000 0.273 149 L C -1.317 175.595 176.870 0.070 0.000 0.989 149 L CA -0.678 54.231 54.840 0.116 0.000 0.841 149 L CB 1.160 43.383 42.059 0.273 0.000 1.225 149 L HN 0.656 nan 8.230 nan 0.000 0.414 150 Y N 5.063 125.236 120.300 -0.212 0.000 2.804 150 Y HA 0.358 4.908 4.550 -0.000 0.000 0.338 150 Y C 0.075 175.806 175.900 -0.283 0.000 1.252 150 Y CA 0.678 58.450 58.100 -0.545 0.000 1.576 150 Y CB 0.296 38.513 38.460 -0.404 0.000 1.223 150 Y HN 0.801 nan 8.280 nan 0.000 0.536 151 A N 5.593 128.052 122.820 -0.603 0.000 2.488 151 A HA 0.297 4.617 4.320 -0.000 0.000 0.298 151 A C -0.016 177.469 177.584 -0.164 0.000 1.044 151 A CA -0.966 50.917 52.037 -0.257 0.000 0.693 151 A CB 1.000 20.009 19.000 0.015 0.000 1.272 151 A HN 0.799 nan 8.150 nan 0.000 0.402 152 N N 1.144 119.767 118.700 -0.127 0.000 2.166 152 N HA -0.153 4.587 4.740 -0.000 0.000 0.186 152 N C 1.979 177.551 175.510 0.103 0.000 1.019 152 N CA 1.960 55.018 53.050 0.013 0.000 0.856 152 N CB -0.173 38.365 38.487 0.086 0.000 0.993 152 N HN 0.833 nan 8.380 nan 0.000 0.426 153 S N -0.931 114.843 115.700 0.123 0.000 2.507 153 S HA 0.027 4.496 4.470 -0.000 0.000 0.235 153 S C 1.993 176.770 174.600 0.295 0.000 0.988 153 S CA 0.938 59.282 58.200 0.241 0.000 0.944 153 S CB 0.005 63.354 63.200 0.249 0.000 0.762 153 S HN 0.185 nan 8.310 nan 0.000 0.526 154 S N 1.051 116.875 115.700 0.208 0.000 2.357 154 S HA 0.281 4.751 4.470 -0.000 0.000 0.209 154 S C 1.592 176.287 174.600 0.159 0.000 1.023 154 S CA 0.352 58.666 58.200 0.191 0.000 0.933 154 S CB -0.503 62.831 63.200 0.223 0.000 0.897 154 S HN 0.530 nan 8.310 nan 0.000 0.529 155 I N 1.428 122.089 120.570 0.152 0.000 2.394 155 I HA 0.004 4.174 4.170 -0.000 0.000 0.251 155 I C 2.175 178.378 176.117 0.143 0.000 1.136 155 I CA 1.274 62.640 61.300 0.110 0.000 1.425 155 I CB -0.606 37.443 38.000 0.081 0.000 1.079 155 I HN 0.468 nan 8.210 nan 0.000 0.425 156 G N 0.949 109.810 108.800 0.102 0.000 2.476 156 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.218 156 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.218 156 G C 1.555 176.444 174.900 -0.019 0.000 1.164 156 G CA 1.105 46.213 45.100 0.015 0.000 0.768 156 G HN 0.390 nan 8.290 nan 0.000 0.560 157 L N -0.254 121.003 121.223 0.057 0.000 2.093 157 L HA 0.189 4.529 4.340 -0.000 0.000 0.208 157 L C 2.445 179.289 176.870 -0.043 0.000 1.085 157 L CA 1.452 56.278 54.840 -0.023 0.000 0.755 157 L CB -0.688 41.336 42.059 -0.059 0.000 0.904 157 L HN 0.293 nan 8.230 nan 0.000 0.435 158 F N 0.026 119.923 119.950 -0.088 0.000 2.095 158 F HA -0.110 4.417 4.527 -0.000 0.000 0.298 158 F C 2.166 177.900 175.800 -0.110 0.000 1.104 158 F CA 1.851 59.794 58.000 -0.095 0.000 1.232 158 F CB -0.803 38.150 39.000 -0.078 0.000 0.987 158 F HN 0.120 nan 8.300 nan 0.000 0.475 159 G N -0.050 108.649 108.800 -0.168 0.000 2.459 159 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.217 159 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.217 159 G C 1.793 176.512 174.900 -0.301 0.000 1.183 159 G CA 1.017 45.967 45.100 -0.250 0.000 0.776 159 G HN 0.642 nan 8.290 nan 0.000 0.552 160 A N 0.286 122.902 122.820 -0.340 0.000 1.933 160 A HA 0.103 4.423 4.320 -0.000 0.000 0.218 160 A C 2.444 179.835 177.584 -0.320 0.000 1.175 160 A CA 1.307 53.155 52.037 -0.315 0.000 0.628 160 A CB -0.336 18.457 19.000 -0.345 0.000 0.814 160 A HN 0.366 nan 8.150 nan 0.000 0.444 161 L N -1.191 119.812 121.223 -0.365 0.000 2.131 161 L HA -0.102 4.237 4.340 -0.000 0.000 0.206 161 L C 3.043 179.625 176.870 -0.481 0.000 1.087 161 L CA 0.939 55.561 54.840 -0.364 0.000 0.767 161 L CB -0.604 41.282 42.059 -0.288 0.000 0.917 161 L HN 0.451 nan 8.230 nan 0.000 0.441 162 A N 0.234 122.694 122.820 -0.600 0.000 1.972 162 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 162 A C 2.103 179.478 177.584 -0.348 0.000 1.169 162 A CA 1.683 53.352 52.037 -0.612 0.000 0.635 162 A CB -0.642 17.817 19.000 -0.901 0.000 0.810 162 A HN 0.351 nan 8.150 nan 0.000 0.446 163 V N -3.149 116.625 119.914 -0.233 0.000 3.623 163 V HA 0.037 4.157 4.120 -0.000 0.000 0.271 163 V C 1.683 177.710 176.094 -0.111 0.000 1.248 163 V CA 1.246 63.465 62.300 -0.134 0.000 1.156 163 V CB -0.590 31.194 31.823 -0.066 0.000 0.870 163 V HN 0.415 nan 8.190 nan 0.000 0.453 164 K N 1.205 121.529 120.400 -0.127 0.000 1.991 164 K HA -0.079 4.240 4.320 -0.000 0.000 0.212 164 K C 0.168 176.765 176.600 -0.005 0.000 1.049 164 K CA 2.201 58.454 56.287 -0.057 0.000 0.932 164 K CB -1.571 30.920 32.500 -0.014 0.000 0.717 164 K HN 0.455 nan 8.250 nan 0.000 0.441 165 P HA -0.238 nan 4.420 nan 0.000 0.216 165 P C 1.516 178.820 177.300 0.006 0.000 1.157 165 P CA 2.050 65.178 63.100 0.047 0.000 0.880 165 P CB -0.127 31.615 31.700 0.070 0.000 0.791 166 S N -1.497 114.191 115.700 -0.020 0.000 2.419 166 S HA -0.048 4.422 4.470 -0.000 0.000 0.235 166 S C 1.825 176.410 174.600 -0.026 0.000 1.019 166 S CA 1.244 59.428 58.200 -0.027 0.000 0.982 166 S CB -1.708 61.467 63.200 -0.042 0.000 0.789 166 S HN 0.377 nan 8.310 nan 0.000 0.490 167 G N 0.663 109.447 108.800 -0.027 0.000 2.148 167 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.254 167 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.254 167 G C -0.045 174.834 174.900 -0.034 0.000 0.981 167 G CA 0.650 45.734 45.100 -0.027 0.000 0.670 167 G HN 0.564 nan 8.290 nan 0.000 0.528 168 M N 0.326 119.901 119.600 -0.042 0.000 2.573 168 M HA 0.569 5.049 4.480 -0.000 0.000 0.309 168 M C 0.995 177.269 176.300 -0.044 0.000 1.202 168 M CA -0.584 54.689 55.300 -0.045 0.000 0.975 168 M CB 1.719 34.286 32.600 -0.055 0.000 1.600 168 M HN 0.076 nan 8.290 nan 0.000 0.479 169 S N -0.189 115.489 115.700 -0.038 0.000 2.617 169 S HA 0.056 4.525 4.470 -0.000 0.000 0.259 169 S C 0.537 175.138 174.600 0.002 0.000 1.301 169 S CA -0.237 57.952 58.200 -0.020 0.000 0.984 169 S CB 0.408 63.597 63.200 -0.018 0.000 0.954 169 S HN 0.643 nan 8.310 nan 0.000 0.572 170 Y N 1.037 121.270 120.300 -0.112 0.000 2.163 170 Y HA -0.076 4.474 4.550 -0.001 0.000 0.288 170 Y C 2.404 178.243 175.900 -0.102 0.000 1.136 170 Y CA 2.267 60.296 58.100 -0.118 0.000 1.147 170 Y CB -0.256 38.123 38.460 -0.136 0.000 0.987 170 Y HN 0.881 nan 8.280 nan 0.000 0.509 171 E N 0.149 120.372 120.200 0.038 0.000 2.085 171 E HA -0.295 4.055 4.350 -0.000 0.000 0.194 171 E C 2.187 178.729 176.600 -0.098 0.000 0.994 171 E CA 1.516 57.889 56.400 -0.045 0.000 0.801 171 E CB -0.243 29.453 29.700 -0.006 0.000 0.743 171 E HN 0.701 nan 8.360 nan 0.000 0.453 172 E N -0.197 119.959 120.200 -0.073 0.000 2.047 172 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 172 E C 1.971 178.513 176.600 -0.096 0.000 0.987 172 E CA 0.940 57.300 56.400 -0.067 0.000 0.799 172 E CB -0.142 29.527 29.700 -0.051 0.000 0.752 172 E HN 0.332 nan 8.360 nan 0.000 0.449 173 A N 1.018 123.758 122.820 -0.133 0.000 1.877 173 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 173 A C 2.153 179.619 177.584 -0.198 0.000 1.186 173 A CA 1.856 53.800 52.037 -0.155 0.000 0.620 173 A CB -0.614 18.283 19.000 -0.173 0.000 0.822 173 A HN 0.420 nan 8.150 nan 0.000 0.443 174 M N -0.146 119.262 119.600 -0.319 0.000 2.108 174 M HA -0.110 4.370 4.480 -0.000 0.000 0.261 174 M C 2.268 178.438 176.300 -0.215 0.000 1.066 174 M CA 2.388 57.482 55.300 -0.343 0.000 1.107 174 M CB -0.508 31.769 32.600 -0.539 0.000 1.356 174 M HN 0.372 nan 8.290 nan 0.000 0.406 175 S N -0.357 115.243 115.700 -0.168 0.000 2.345 175 S HA -0.176 4.294 4.470 -0.000 0.000 0.220 175 S C 2.103 176.735 174.600 0.054 0.000 1.031 175 S CA 1.761 59.908 58.200 -0.088 0.000 0.996 175 S CB -0.330 62.856 63.200 -0.022 0.000 0.882 175 S HN 0.598 nan 8.310 nan 0.000 0.445 176 K N 0.109 120.524 120.400 0.025 0.000 2.026 176 K HA 0.009 4.328 4.320 -0.000 0.000 0.208 176 K C 2.413 179.019 176.600 0.011 0.000 1.048 176 K CA 1.251 57.551 56.287 0.022 0.000 0.929 176 K CB -0.077 32.405 32.500 -0.030 0.000 0.713 176 K HN 0.298 nan 8.250 nan 0.000 0.439 177 R N -0.707 119.778 120.500 -0.026 0.000 2.210 177 R HA 0.040 4.380 4.340 -0.000 0.000 0.203 177 R C 1.683 177.987 176.300 0.007 0.000 1.010 177 R CA 0.468 56.558 56.100 -0.016 0.000 1.008 177 R CB 0.554 30.834 30.300 -0.034 0.000 0.923 177 R HN 0.067 nan 8.270 nan 0.000 0.469 178 V N -0.327 119.584 119.914 -0.005 0.000 3.102 178 V HA 0.005 4.125 4.120 -0.000 0.000 0.225 178 V C 1.804 177.901 176.094 0.005 0.000 1.301 178 V CA 0.234 62.559 62.300 0.041 0.000 1.308 178 V CB -0.036 31.822 31.823 0.057 0.000 1.129 178 V HN 0.056 nan 8.190 nan 0.000 0.502 179 L N -0.149 121.008 121.223 -0.111 0.000 2.005 179 L HA -0.101 4.239 4.340 -0.000 0.000 0.207 179 L C 2.689 179.406 176.870 -0.255 0.000 1.072 179 L CA 1.763 56.456 54.840 -0.244 0.000 0.744 179 L CB -1.010 40.791 42.059 -0.430 0.000 0.895 179 L HN 0.417 nan 8.230 nan 0.000 0.433 180 H N 0.230 119.234 119.070 -0.111 0.000 2.290 180 H HA -0.104 4.451 4.556 -0.000 0.000 0.298 180 H C -0.246 175.048 175.328 -0.057 0.000 1.087 180 H CA 1.902 57.894 56.048 -0.095 0.000 1.291 180 H CB -1.621 28.085 29.762 -0.094 0.000 1.369 180 H HN 0.267 nan 8.280 nan 0.000 0.492 181 P HA -0.100 nan 4.420 nan 0.000 0.219 181 P C 1.354 178.673 177.300 0.032 0.000 1.146 181 P CA 1.196 64.321 63.100 0.041 0.000 0.808 181 P CB -0.152 31.573 31.700 0.041 0.000 0.779 182 L N -1.831 119.411 121.223 0.033 0.000 2.640 182 L HA 0.212 4.551 4.340 -0.000 0.000 0.230 182 L C 0.281 177.160 176.870 0.015 0.000 1.123 182 L CA -0.114 54.755 54.840 0.048 0.000 0.900 182 L CB -0.527 41.609 42.059 0.128 0.000 1.146 182 L HN -0.128 nan 8.230 nan 0.000 0.484 183 K N 1.199 121.582 120.400 -0.028 0.000 3.244 183 K HA -0.166 4.154 4.320 -0.000 0.000 0.270 183 K C -0.387 176.153 176.600 -0.100 0.000 1.016 183 K CA 0.358 56.606 56.287 -0.064 0.000 0.754 183 K CB -1.624 30.862 32.500 -0.023 0.000 1.326 183 K HN 0.286 nan 8.250 nan 0.000 0.465 184 L N 0.475 121.591 121.223 -0.178 0.000 2.449 184 L HA 0.237 4.577 4.340 -0.000 0.000 0.255 184 L C 1.447 178.038 176.870 -0.465 0.000 1.167 184 L CA -0.165 54.539 54.840 -0.227 0.000 1.090 184 L CB 0.673 42.629 42.059 -0.173 0.000 1.385 184 L HN 0.403 nan 8.230 nan 0.000 0.411 185 A N 0.175 122.729 122.820 -0.443 0.000 2.238 185 A HA 0.016 4.336 4.320 -0.000 0.000 0.208 185 A C 1.191 178.122 177.584 -1.088 0.000 1.177 185 A CA 0.548 52.161 52.037 -0.708 0.000 0.804 185 A CB -0.264 18.428 19.000 -0.513 0.000 0.823 185 A HN 0.662 nan 8.150 nan 0.000 0.482 186 H N -0.586 118.186 119.070 -0.498 0.000 2.567 186 H HA 0.188 4.744 4.556 -0.001 0.000 0.267 186 H C -0.742 174.247 175.328 -0.566 0.000 1.148 186 H CA 0.141 55.960 56.048 -0.383 0.000 1.031 186 H CB 0.441 30.148 29.762 -0.092 0.000 1.691 186 H HN 0.192 nan 8.280 nan 0.000 0.588 187 T N 1.302 115.325 114.554 -0.885 0.000 2.791 187 T HA 0.304 4.653 4.350 -0.000 0.000 0.288 187 T C -0.655 173.473 174.700 -0.952 0.000 0.999 187 T CA -0.468 61.187 62.100 -0.742 0.000 0.952 187 T CB 1.037 69.562 68.868 -0.573 0.000 0.938 187 T HN 0.210 nan 8.240 nan 0.000 0.444 188 W N 2.019 123.109 121.300 -0.351 0.000 2.950 188 W HA 0.602 5.262 4.660 -0.000 0.000 0.340 188 W C 0.632 176.948 176.519 -0.338 0.000 1.139 188 W CA -0.899 56.250 57.345 -0.326 0.000 1.188 188 W CB 1.143 30.421 29.460 -0.304 0.000 1.426 188 W HN 0.461 nan 8.180 nan 0.000 0.531 189 I N 0.564 121.125 120.570 -0.015 0.000 2.729 189 I HA 0.029 4.199 4.170 -0.000 0.000 0.256 189 I C 0.469 176.547 176.117 -0.065 0.000 1.115 189 I CA 0.864 62.116 61.300 -0.080 0.000 1.446 189 I CB 0.133 38.089 38.000 -0.074 0.000 1.176 189 I HN 0.256 nan 8.210 nan 0.000 0.446 190 T N 2.370 116.908 114.554 -0.025 0.000 2.772 190 T HA 0.402 4.752 4.350 -0.000 0.000 0.288 190 T C -0.288 174.300 174.700 -0.186 0.000 0.994 190 T CA -0.331 61.717 62.100 -0.087 0.000 0.951 190 T CB 2.052 70.881 68.868 -0.065 0.000 0.933 190 T HN -0.250 nan 8.240 nan 0.000 0.447 191 V N 6.612 126.317 119.914 -0.349 0.000 2.455 191 V HA 0.250 4.369 4.120 -0.000 0.000 0.273 191 V C -1.860 173.885 176.094 -0.581 0.000 1.045 191 V CA -1.679 60.194 62.300 -0.712 0.000 0.976 191 V CB 0.406 31.828 31.823 -0.667 0.000 0.993 191 V HN 0.709 nan 8.190 nan 0.000 0.475 192 P HA 0.138 nan 4.420 nan 0.000 0.272 192 P C 0.517 177.611 177.300 -0.342 0.000 1.223 192 P CA -0.329 62.481 63.100 -0.483 0.000 0.784 192 P CB 0.687 32.078 31.700 -0.515 0.000 0.923 193 Q N 2.144 121.821 119.800 -0.205 0.000 2.096 193 Q HA -0.225 4.115 4.340 -0.000 0.000 0.208 193 Q C 1.671 177.597 176.000 -0.122 0.000 0.993 193 Q CA 2.725 58.452 55.803 -0.128 0.000 0.862 193 Q CB -1.239 27.448 28.738 -0.085 0.000 0.915 193 Q HN 0.500 nan 8.270 nan 0.000 0.416 194 S N 0.336 115.954 115.700 -0.136 0.000 2.419 194 S HA -0.128 4.342 4.470 -0.000 0.000 0.235 194 S C 1.038 175.574 174.600 -0.107 0.000 1.019 194 S CA 1.360 59.499 58.200 -0.100 0.000 0.982 194 S CB -0.191 62.961 63.200 -0.080 0.000 0.789 194 S HN 0.461 nan 8.310 nan 0.000 0.490 195 E N 0.450 120.528 120.200 -0.202 0.000 2.498 195 E HA 0.142 4.492 4.350 -0.000 0.000 0.203 195 E C 1.306 177.830 176.600 -0.126 0.000 1.013 195 E CA -0.101 56.192 56.400 -0.178 0.000 0.927 195 E CB -0.073 29.416 29.700 -0.351 0.000 1.012 195 E HN 0.493 nan 8.360 nan 0.000 0.482 196 Q N 1.218 120.958 119.800 -0.099 0.000 2.234 196 Q HA -0.158 4.181 4.340 -0.000 0.000 0.206 196 Q C 1.958 177.961 176.000 0.005 0.000 0.980 196 Q CA 1.023 56.808 55.803 -0.030 0.000 0.869 196 Q CB -0.162 28.556 28.738 -0.033 0.000 0.912 196 Q HN 0.205 nan 8.270 nan 0.000 0.436 197 K N 0.695 121.098 120.400 0.005 0.000 2.362 197 K HA -0.128 4.192 4.320 -0.000 0.000 0.200 197 K C 0.445 177.069 176.600 0.040 0.000 1.046 197 K CA 1.209 57.512 56.287 0.027 0.000 0.952 197 K CB 0.151 32.667 32.500 0.027 0.000 0.753 197 K HN 0.034 nan 8.250 nan 0.000 0.466 198 D N -0.328 120.097 120.400 0.041 0.000 2.369 198 D HA -0.028 4.612 4.640 -0.000 0.000 0.211 198 D C -0.543 175.805 176.300 0.080 0.000 1.077 198 D CA -0.084 53.949 54.000 0.054 0.000 0.842 198 D CB -0.007 40.830 40.800 0.060 0.000 0.947 198 D HN 0.089 nan 8.370 nan 0.000 0.509 199 Y N 2.520 122.753 120.300 -0.112 0.000 2.452 199 Y HA 0.440 4.990 4.550 -0.000 0.000 0.348 199 Y C 0.116 175.925 175.900 -0.151 0.000 0.985 199 Y CA -1.802 56.195 58.100 -0.172 0.000 1.214 199 Y CB -0.218 38.082 38.460 -0.267 0.000 1.136 199 Y HN -0.152 nan 8.280 nan 0.000 0.523 200 A N 5.963 128.877 122.820 0.157 0.000 2.466 200 A HA 0.138 4.457 4.320 -0.000 0.000 0.238 200 A C -0.699 176.920 177.584 0.057 0.000 1.074 200 A CA -0.271 51.806 52.037 0.068 0.000 0.774 200 A CB 0.151 19.096 19.000 -0.091 0.000 1.015 200 A HN 0.888 nan 8.150 nan 0.000 0.498 201 W N 0.467 121.778 121.300 0.018 0.000 2.365 201 W HA 0.497 5.157 4.660 -0.000 0.000 0.316 201 W C 0.815 177.053 176.519 -0.468 0.000 1.164 201 W CA 0.195 57.351 57.345 -0.315 0.000 1.204 201 W CB 1.479 30.626 29.460 -0.523 0.000 1.213 201 W HN 0.934 nan 8.180 nan 0.000 0.539 202 G N 2.036 110.682 108.800 -0.258 0.000 2.420 202 G HA2 0.446 4.405 3.960 -0.000 0.000 0.284 202 G HA3 0.446 4.405 3.960 -0.000 0.000 0.284 202 G C -2.004 172.542 174.900 -0.590 0.000 1.177 202 G CA -0.406 44.266 45.100 -0.714 0.000 0.841 202 G HN 0.436 nan 8.290 nan 0.000 0.527 203 Y N 0.567 120.774 120.300 -0.155 0.000 2.341 203 Y HA 0.606 5.155 4.550 -0.001 0.000 0.338 203 Y C 0.379 176.265 175.900 -0.023 0.000 0.965 203 Y CA -0.944 57.120 58.100 -0.059 0.000 1.108 203 Y CB 2.390 40.820 38.460 -0.050 0.000 1.180 203 Y HN 0.438 nan 8.280 nan 0.000 0.458 204 R N 3.250 123.812 120.500 0.102 0.000 2.468 204 R HA 0.303 4.643 4.340 -0.000 0.000 0.302 204 R C -0.653 175.688 176.300 0.069 0.000 1.041 204 R CA -0.983 55.162 56.100 0.075 0.000 0.899 204 R CB 0.085 30.414 30.300 0.048 0.000 1.167 204 R HN 0.711 nan 8.270 nan 0.000 0.483 205 E N 2.763 123.004 120.200 0.068 0.000 2.476 205 E HA -0.245 4.104 4.350 -0.000 0.000 0.251 205 E C 0.502 177.132 176.600 0.050 0.000 1.130 205 E CA 1.230 57.658 56.400 0.046 0.000 0.736 205 E CB -1.702 28.016 29.700 0.030 0.000 1.298 205 E HN 1.134 nan 8.360 nan 0.000 0.400 206 G N -0.787 108.065 108.800 0.085 0.000 2.184 206 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.264 206 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.264 206 G C 0.209 175.210 174.900 0.168 0.000 0.975 206 G CA 0.825 45.983 45.100 0.096 0.000 0.642 206 G HN 0.157 nan 8.290 nan 0.000 0.536 207 K N 1.211 121.683 120.400 0.121 0.000 2.159 207 K HA 0.461 4.781 4.320 -0.000 0.000 0.266 207 K C -2.458 174.080 176.600 -0.104 0.000 0.975 207 K CA -2.187 54.111 56.287 0.017 0.000 0.865 207 K CB 2.037 34.516 32.500 -0.035 0.000 1.087 207 K HN 0.101 nan 8.250 nan 0.000 0.446 208 P HA 0.078 nan 4.420 nan 0.000 0.271 208 P C -0.483 176.626 177.300 -0.318 0.000 1.233 208 P CA -0.191 62.508 63.100 -0.668 0.000 0.764 208 P CB 0.910 31.951 31.700 -1.098 0.000 0.825 209 V N 4.770 124.625 119.914 -0.097 0.000 2.876 209 V HA 0.452 4.572 4.120 -0.000 0.000 0.312 209 V C -1.060 175.176 176.094 0.237 0.000 1.085 209 V CA -0.712 61.649 62.300 0.102 0.000 0.945 209 V CB 2.164 34.025 31.823 0.063 0.000 1.017 209 V HN 0.609 nan 8.190 nan 0.000 0.428 210 H N 2.393 121.590 119.070 0.212 0.000 2.679 210 H HA 0.581 5.137 4.556 -0.000 0.000 0.367 210 H C -0.684 174.733 175.328 0.148 0.000 1.162 210 H CA -0.942 55.174 56.048 0.113 0.000 1.181 210 H CB 2.242 31.919 29.762 -0.141 0.000 1.693 210 H HN 0.613 nan 8.280 nan 0.000 0.538 211 V N 2.769 122.856 119.914 0.288 0.000 2.763 211 V HA 0.026 4.146 4.120 -0.000 0.000 0.306 211 V C 0.053 176.257 176.094 0.183 0.000 1.059 211 V CA 0.252 62.685 62.300 0.222 0.000 1.138 211 V CB 0.794 32.752 31.823 0.224 0.000 0.940 211 V HN 0.872 nan 8.190 nan 0.000 0.489 212 S N 6.753 122.552 115.700 0.165 0.000 2.687 212 S HA 0.716 5.186 4.470 -0.000 0.000 0.283 212 S C -2.554 172.131 174.600 0.142 0.000 1.170 212 S CA -1.290 56.988 58.200 0.131 0.000 1.008 212 S CB 1.145 64.406 63.200 0.102 0.000 1.026 212 S HN 0.728 nan 8.310 nan 0.000 0.541 213 P HA 0.547 nan 4.420 nan 0.000 0.270 213 P C 0.021 177.375 177.300 0.089 0.000 1.223 213 P CA -0.032 63.107 63.100 0.066 0.000 0.785 213 P CB 0.129 31.852 31.700 0.037 0.000 0.923 214 G N -0.317 108.521 108.800 0.063 0.000 2.489 214 G HA2 0.271 4.231 3.960 -0.000 0.000 0.291 214 G HA3 0.271 4.231 3.960 -0.000 0.000 0.291 214 G C -1.741 173.168 174.900 0.015 0.000 1.487 214 G CA -0.635 44.512 45.100 0.078 0.000 0.795 214 G HN 0.323 nan 8.290 nan 0.000 0.513 215 Q N 0.609 120.419 119.800 0.017 0.000 2.297 215 Q HA 0.314 4.653 4.340 -0.000 0.000 0.267 215 Q C 0.985 176.969 176.000 -0.026 0.000 1.006 215 Q CA 0.071 55.871 55.803 -0.005 0.000 0.896 215 Q CB 0.877 29.626 28.738 0.017 0.000 1.186 215 Q HN 0.795 nan 8.270 nan 0.000 0.392 216 L N 1.948 123.114 121.223 -0.094 0.000 3.898 216 L HA -0.306 4.034 4.340 -0.000 0.000 0.407 216 L C 0.875 177.557 176.870 -0.314 0.000 1.207 216 L CA 0.484 55.222 54.840 -0.170 0.000 0.931 216 L CB -1.420 40.605 42.059 -0.057 0.000 2.014 216 L HN 0.633 nan 8.230 nan 0.000 0.858 217 D N 0.424 120.594 120.400 -0.383 0.000 2.084 217 D HA -0.118 4.521 4.640 -0.000 0.000 0.196 217 D C 1.956 177.841 176.300 -0.692 0.000 0.985 217 D CA 1.423 54.944 54.000 -0.800 0.000 0.826 217 D CB -0.114 40.389 40.800 -0.494 0.000 0.978 217 D HN 0.431 nan 8.370 nan 0.000 0.456 218 A N 0.947 123.530 122.820 -0.394 0.000 1.908 218 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 218 A C 2.130 179.560 177.584 -0.256 0.000 1.181 218 A CA 2.020 53.908 52.037 -0.248 0.000 0.627 218 A CB -0.710 18.231 19.000 -0.098 0.000 0.818 218 A HN 0.214 nan 8.150 nan 0.000 0.445 219 E N -0.211 119.677 120.200 -0.520 0.000 2.150 219 E HA 0.054 4.404 4.350 -0.000 0.000 0.193 219 E C 1.935 178.420 176.600 -0.192 0.000 0.985 219 E CA 1.450 57.498 56.400 -0.586 0.000 0.814 219 E CB -0.266 29.000 29.700 -0.723 0.000 0.752 219 E HN 0.612 nan 8.360 nan 0.000 0.466 220 A N -0.602 122.101 122.820 -0.195 0.000 2.013 220 A HA 0.134 4.454 4.320 -0.000 0.000 0.204 220 A C 0.997 178.647 177.584 0.110 0.000 1.262 220 A CA 0.553 52.593 52.037 0.004 0.000 0.800 220 A CB 0.047 19.108 19.000 0.102 0.000 0.909 220 A HN 0.405 nan 8.150 nan 0.000 0.472 221 Y N -4.114 116.196 120.300 0.016 0.000 2.957 221 Y HA 0.487 5.037 4.550 -0.001 0.000 0.274 221 Y C 0.871 176.773 175.900 0.005 0.000 1.065 221 Y CA -0.235 57.885 58.100 0.032 0.000 1.273 221 Y CB -0.266 38.223 38.460 0.047 0.000 1.358 221 Y HN 0.026 nan 8.280 nan 0.000 0.585 222 G N 1.230 109.914 108.800 -0.193 0.000 3.523 222 G HA2 0.418 4.378 3.960 -0.000 0.000 0.270 222 G HA3 0.418 4.378 3.960 -0.000 0.000 0.270 222 G C -0.392 174.429 174.900 -0.131 0.000 1.134 222 G CA -0.082 44.941 45.100 -0.130 0.000 0.825 222 G HN 0.109 nan 8.290 nan 0.000 0.534 223 V N 0.333 120.162 119.914 -0.141 0.000 2.607 223 V HA 0.436 4.556 4.120 -0.000 0.000 0.289 223 V C -0.251 175.714 176.094 -0.216 0.000 1.053 223 V CA -0.463 61.684 62.300 -0.254 0.000 0.996 223 V CB 1.497 33.036 31.823 -0.473 0.000 0.995 223 V HN 0.171 nan 8.190 nan 0.000 0.476 224 K N 2.300 122.553 120.400 -0.246 0.000 2.324 224 K HA 0.798 5.118 4.320 -0.000 0.000 0.253 224 K C -0.581 175.927 176.600 -0.153 0.000 0.932 224 K CA -0.212 55.932 56.287 -0.238 0.000 0.799 224 K CB 2.014 34.262 32.500 -0.421 0.000 1.154 224 K HN 0.709 nan 8.250 nan 0.000 0.425 225 S N 0.363 116.030 115.700 -0.056 0.000 2.615 225 S HA 0.661 5.130 4.470 -0.000 0.000 0.269 225 S C -1.255 173.435 174.600 0.149 0.000 1.161 225 S CA -0.723 57.481 58.200 0.008 0.000 0.817 225 S CB 0.839 64.016 63.200 -0.038 0.000 1.131 225 S HN 0.627 nan 8.310 nan 0.000 0.467 226 S N 0.880 116.663 115.700 0.138 0.000 2.722 226 S HA 0.530 4.999 4.470 -0.000 0.000 0.292 226 S C 1.368 176.054 174.600 0.143 0.000 1.135 226 S CA -0.269 58.040 58.200 0.182 0.000 1.003 226 S CB 0.682 63.931 63.200 0.082 0.000 1.067 226 S HN 0.751 nan 8.310 nan 0.000 0.546 227 V N 1.102 121.091 119.914 0.125 0.000 2.392 227 V HA -0.177 3.942 4.120 -0.000 0.000 0.249 227 V C 2.260 178.384 176.094 0.050 0.000 1.059 227 V CA 1.608 63.960 62.300 0.087 0.000 1.051 227 V CB -1.279 30.589 31.823 0.076 0.000 0.658 227 V HN 0.798 nan 8.190 nan 0.000 0.455 228 I N 0.530 121.046 120.570 -0.090 0.000 2.252 228 I HA -0.168 4.001 4.170 -0.000 0.000 0.245 228 I C 2.240 178.381 176.117 0.040 0.000 1.102 228 I CA 1.762 62.986 61.300 -0.126 0.000 1.385 228 I CB -1.032 36.815 38.000 -0.254 0.000 1.064 228 I HN 0.323 nan 8.210 nan 0.000 0.414 229 D N 0.642 121.078 120.400 0.061 0.000 2.123 229 D HA -0.107 4.533 4.640 -0.000 0.000 0.200 229 D C 2.337 178.754 176.300 0.195 0.000 0.976 229 D CA 0.928 54.988 54.000 0.100 0.000 0.831 229 D CB -0.102 40.723 40.800 0.042 0.000 0.974 229 D HN 0.089 nan 8.370 nan 0.000 0.469 230 M N 0.470 120.193 119.600 0.205 0.000 2.108 230 M HA -0.101 4.378 4.480 -0.000 0.000 0.261 230 M C 2.080 178.556 176.300 0.295 0.000 1.066 230 M CA 1.228 56.709 55.300 0.301 0.000 1.107 230 M CB -1.323 31.431 32.600 0.257 0.000 1.356 230 M HN -0.012 nan 8.290 nan 0.000 0.406 231 T N 0.318 115.009 114.554 0.227 0.000 2.708 231 T HA -0.138 4.211 4.350 -0.000 0.000 0.266 231 T C 1.960 176.736 174.700 0.128 0.000 1.037 231 T CA 1.326 63.539 62.100 0.189 0.000 1.146 231 T CB -0.212 68.828 68.868 0.287 0.000 0.865 231 T HN 0.399 nan 8.240 nan 0.000 0.435 232 R N -0.055 120.533 120.500 0.147 0.000 2.096 232 R HA -0.055 4.285 4.340 -0.000 0.000 0.235 232 R C 2.393 178.773 176.300 0.133 0.000 1.127 232 R CA 1.293 57.457 56.100 0.107 0.000 0.968 232 R CB -0.325 30.040 30.300 0.108 0.000 0.861 232 R HN 0.566 nan 8.270 nan 0.000 0.440 233 W N 1.258 122.560 121.300 0.005 0.000 2.358 233 W HA -0.184 4.476 4.660 0.000 0.000 0.303 233 W C 1.474 177.934 176.519 -0.097 0.000 1.208 233 W CA 1.262 58.596 57.345 -0.017 0.000 1.274 233 W CB -0.010 29.477 29.460 0.045 0.000 1.138 233 W HN -0.116 nan 8.180 nan 0.000 0.515 234 V N 1.839 121.682 119.914 -0.119 0.000 2.295 234 V HA -0.349 3.771 4.120 -0.000 0.000 0.246 234 V C 2.560 178.302 176.094 -0.587 0.000 1.049 234 V CA 2.319 64.349 62.300 -0.449 0.000 1.024 234 V CB -1.156 30.536 31.823 -0.218 0.000 0.648 234 V HN 0.236 nan 8.190 nan 0.000 0.447 235 Q N 0.453 120.062 119.800 -0.317 0.000 2.077 235 Q HA -0.254 4.085 4.340 -0.000 0.000 0.206 235 Q C 2.458 178.253 176.000 -0.343 0.000 0.989 235 Q CA 2.004 57.628 55.803 -0.299 0.000 0.853 235 Q CB -0.630 28.012 28.738 -0.161 0.000 0.907 235 Q HN 0.644 nan 8.270 nan 0.000 0.418 236 A N 1.602 124.246 122.820 -0.294 0.000 1.908 236 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 236 A C 1.745 179.092 177.584 -0.395 0.000 1.181 236 A CA 2.051 53.926 52.037 -0.269 0.000 0.627 236 A CB -0.639 18.251 19.000 -0.183 0.000 0.818 236 A HN 0.377 nan 8.150 nan 0.000 0.445 237 N N -1.409 116.911 118.700 -0.633 0.000 2.300 237 N HA 0.034 4.774 4.740 -0.000 0.000 0.179 237 N C 1.658 176.739 175.510 -0.715 0.000 1.016 237 N CA 1.123 53.751 53.050 -0.704 0.000 0.876 237 N CB -0.253 37.675 38.487 -0.931 0.000 0.979 237 N HN 0.560 nan 8.380 nan 0.000 0.432 238 M N 0.027 119.099 119.600 -0.880 0.000 2.159 238 M HA -0.120 4.360 4.480 -0.000 0.000 0.263 238 M C -0.603 175.488 176.300 -0.349 0.000 1.063 238 M CA 1.361 56.257 55.300 -0.674 0.000 1.110 238 M CB 0.317 32.522 32.600 -0.658 0.000 1.374 238 M HN -0.019 nan 8.290 nan 0.000 0.411 239 D N -0.774 119.441 120.400 -0.308 0.000 2.375 239 D HA 0.341 4.981 4.640 -0.000 0.000 0.241 239 D C 0.128 176.324 176.300 -0.173 0.000 1.361 239 D CA 0.108 53.987 54.000 -0.201 0.000 0.995 239 D CB 1.200 41.900 40.800 -0.166 0.000 1.312 239 D HN 0.170 nan 8.370 nan 0.000 0.576 240 A N 2.586 125.316 122.820 -0.150 0.000 2.125 240 A HA -0.076 4.243 4.320 -0.000 0.000 0.219 240 A C 2.082 179.617 177.584 -0.082 0.000 1.156 240 A CA 1.319 53.287 52.037 -0.115 0.000 0.671 240 A CB -0.281 18.664 19.000 -0.092 0.000 0.794 240 A HN 0.485 nan 8.150 nan 0.000 0.459 241 S N -0.091 115.561 115.700 -0.080 0.000 2.419 241 S HA -0.222 4.247 4.470 -0.000 0.000 0.235 241 S C 2.149 176.714 174.600 -0.057 0.000 1.019 241 S CA 1.671 59.833 58.200 -0.063 0.000 0.982 241 S CB -0.333 62.829 63.200 -0.063 0.000 0.789 241 S HN 0.894 nan 8.310 nan 0.000 0.490 242 Q N 0.154 119.914 119.800 -0.067 0.000 2.378 242 Q HA 0.092 4.432 4.340 -0.000 0.000 0.205 242 Q C 0.251 176.224 176.000 -0.045 0.000 0.954 242 Q CA 0.531 56.299 55.803 -0.058 0.000 0.901 242 Q CB -0.170 28.525 28.738 -0.072 0.000 0.981 242 Q HN 0.293 nan 8.270 nan 0.000 0.483 243 V N 3.483 123.370 119.914 -0.045 0.000 2.508 243 V HA -0.066 4.054 4.120 -0.000 0.000 0.281 243 V C 1.264 177.347 176.094 -0.019 0.000 1.041 243 V CA 0.012 62.296 62.300 -0.027 0.000 1.016 243 V CB 1.121 32.929 31.823 -0.026 0.000 0.984 243 V HN 0.481 nan 8.190 nan 0.000 0.478 244 Q N 3.561 123.355 119.800 -0.012 0.000 2.137 244 Q HA -0.003 4.337 4.340 -0.000 0.000 0.198 244 Q C -0.014 175.983 176.000 -0.005 0.000 0.960 244 Q CA 0.581 56.378 55.803 -0.009 0.000 0.847 244 Q CB 0.035 28.768 28.738 -0.008 0.000 0.915 244 Q HN 0.720 nan 8.270 nan 0.000 0.448 245 E N 1.896 122.097 120.200 0.001 0.000 2.217 245 E HA 0.070 4.420 4.350 -0.000 0.000 0.279 245 E C 0.297 176.900 176.600 0.005 0.000 1.068 245 E CA -0.149 56.254 56.400 0.005 0.000 0.882 245 E CB 0.986 30.692 29.700 0.012 0.000 1.039 245 E HN 0.068 nan 8.360 nan 0.000 0.418 246 K N 2.023 122.424 120.400 0.003 0.000 2.032 246 K HA -0.148 4.172 4.320 -0.000 0.000 0.209 246 K C 1.907 178.512 176.600 0.009 0.000 1.048 246 K CA 2.019 58.307 56.287 0.002 0.000 0.927 246 K CB -0.542 31.958 32.500 0.001 0.000 0.712 246 K HN 0.710 nan 8.250 nan 0.000 0.441 247 T N -0.135 114.427 114.554 0.013 0.000 2.746 247 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 247 T C 1.974 176.693 174.700 0.031 0.000 1.039 247 T CA 1.260 63.373 62.100 0.021 0.000 1.142 247 T CB -0.397 68.482 68.868 0.019 0.000 0.866 247 T HN 0.101 nan 8.240 nan 0.000 0.444 248 L N 1.333 122.574 121.223 0.031 0.000 2.056 248 L HA 0.076 4.416 4.340 -0.000 0.000 0.207 248 L C 2.812 179.703 176.870 0.036 0.000 1.078 248 L CA 2.002 56.870 54.840 0.047 0.000 0.749 248 L CB -1.152 40.938 42.059 0.051 0.000 0.901 248 L HN 0.467 nan 8.230 nan 0.000 0.433 249 Q N -1.059 118.750 119.800 0.016 0.000 2.084 249 Q HA -0.263 4.076 4.340 -0.000 0.000 0.202 249 Q C 2.216 178.218 176.000 0.003 0.000 0.978 249 Q CA 1.987 57.787 55.803 -0.004 0.000 0.844 249 Q CB -0.148 28.582 28.738 -0.013 0.000 0.898 249 Q HN 0.672 nan 8.270 nan 0.000 0.426 250 Q N -0.805 119.004 119.800 0.016 0.000 2.079 250 Q HA -0.111 4.229 4.340 -0.000 0.000 0.200 250 Q C 2.026 178.055 176.000 0.048 0.000 0.974 250 Q CA 1.200 57.017 55.803 0.025 0.000 0.840 250 Q CB -0.174 28.579 28.738 0.025 0.000 0.898 250 Q HN 0.581 nan 8.270 nan 0.000 0.430 251 G N 0.886 109.723 108.800 0.062 0.000 2.418 251 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.217 251 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.217 251 G C 1.404 176.371 174.900 0.111 0.000 1.158 251 G CA 0.475 45.633 45.100 0.096 0.000 0.771 251 G HN 0.222 nan 8.290 nan 0.000 0.545 252 I N 0.238 120.852 120.570 0.075 0.000 2.208 252 I HA -0.167 4.003 4.170 -0.000 0.000 0.245 252 I C 2.715 178.863 176.117 0.051 0.000 1.097 252 I CA 1.325 62.656 61.300 0.051 0.000 1.363 252 I CB -0.175 37.801 38.000 -0.040 0.000 1.051 252 I HN 0.236 nan 8.210 nan 0.000 0.413 253 E N 1.068 121.284 120.200 0.027 0.000 2.072 253 E HA -0.198 4.151 4.350 -0.000 0.000 0.191 253 E C 2.388 179.019 176.600 0.052 0.000 0.985 253 E CA 1.119 57.528 56.400 0.015 0.000 0.801 253 E CB 0.027 29.725 29.700 -0.004 0.000 0.750 253 E HN 0.475 nan 8.360 nan 0.000 0.452 254 L N 0.167 121.447 121.223 0.094 0.000 2.141 254 L HA -0.131 4.208 4.340 -0.000 0.000 0.209 254 L C 2.570 179.596 176.870 0.260 0.000 1.094 254 L CA 0.915 55.850 54.840 0.158 0.000 0.763 254 L CB -0.374 41.784 42.059 0.165 0.000 0.908 254 L HN 0.138 nan 8.230 nan 0.000 0.437 255 A N -0.850 122.114 122.820 0.241 0.000 2.015 255 A HA -0.188 4.131 4.320 -0.000 0.000 0.219 255 A C 2.038 179.839 177.584 0.363 0.000 1.163 255 A CA 1.165 53.395 52.037 0.320 0.000 0.646 255 A CB -0.236 18.963 19.000 0.332 0.000 0.806 255 A HN 0.471 nan 8.150 nan 0.000 0.448 256 Q N 0.012 119.943 119.800 0.219 0.000 2.280 256 Q HA 0.190 4.530 4.340 -0.000 0.000 0.201 256 Q C -0.095 175.921 176.000 0.027 0.000 0.890 256 Q CA -0.324 55.549 55.803 0.117 0.000 0.947 256 Q CB 0.418 29.148 28.738 -0.013 0.000 1.081 256 Q HN 0.556 nan 8.270 nan 0.000 0.502 257 S N 0.444 116.140 115.700 -0.006 0.000 2.624 257 S HA 0.343 4.813 4.470 -0.000 0.000 0.263 257 S C -0.001 174.370 174.600 -0.383 0.000 1.287 257 S CA -0.351 57.689 58.200 -0.267 0.000 0.990 257 S CB 0.726 63.674 63.200 -0.420 0.000 0.950 257 S HN 0.187 nan 8.310 nan 0.000 0.561 258 R N 0.385 120.585 120.500 -0.501 0.000 2.288 258 R HA 0.343 4.682 4.340 -0.000 0.000 0.326 258 R C -0.581 175.472 176.300 -0.412 0.000 0.959 258 R CA -0.153 55.772 56.100 -0.292 0.000 0.834 258 R CB 0.565 30.689 30.300 -0.293 0.000 1.157 258 R HN 0.663 nan 8.270 nan 0.000 0.470 259 Y N 0.323 120.625 120.300 0.004 0.000 2.522 259 Y HA 0.227 4.777 4.550 0.000 0.000 0.277 259 Y C 0.045 175.627 175.900 -0.531 0.000 1.104 259 Y CA 0.082 58.026 58.100 -0.261 0.000 1.260 259 Y CB 0.622 38.954 38.460 -0.212 0.000 1.151 259 Y HN 0.424 nan 8.280 nan 0.000 0.539 260 W N -0.017 121.459 121.300 0.293 0.000 3.032 260 W HA 0.580 5.240 4.660 -0.000 0.000 0.335 260 W C -0.588 176.064 176.519 0.222 0.000 1.154 260 W CA -1.161 56.318 57.345 0.223 0.000 1.204 260 W CB 1.228 30.802 29.460 0.192 0.000 1.416 260 W HN -0.503 nan 8.180 nan 0.000 0.521 261 R N 2.453 123.172 120.500 0.365 0.000 2.343 261 R HA 0.636 4.976 4.340 -0.000 0.000 0.320 261 R C -1.288 175.059 176.300 0.078 0.000 0.956 261 R CA -0.655 55.507 56.100 0.103 0.000 0.836 261 R CB 0.642 30.973 30.300 0.051 0.000 1.151 261 R HN 0.580 nan 8.270 nan 0.000 0.450 262 I N 3.929 124.484 120.570 -0.026 0.000 2.668 262 I HA 0.248 4.418 4.170 -0.000 0.000 0.276 262 I C 0.298 176.366 176.117 -0.080 0.000 1.139 262 I CA -0.234 61.058 61.300 -0.013 0.000 1.133 262 I CB 1.795 39.813 38.000 0.029 0.000 1.327 262 I HN 0.852 nan 8.210 nan 0.000 0.520 263 G N 4.686 113.434 108.800 -0.086 0.000 2.193 263 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.232 263 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.232 263 G C 0.714 175.532 174.900 -0.136 0.000 0.628 263 G CA 0.948 45.991 45.100 -0.094 0.000 1.056 263 G HN 1.207 nan 8.290 nan 0.000 0.328 264 D N -0.582 119.700 120.400 -0.197 0.000 2.837 264 D HA -0.265 4.375 4.640 -0.000 0.000 0.195 264 D C 0.477 176.621 176.300 -0.260 0.000 1.033 264 D CA 2.221 56.102 54.000 -0.197 0.000 1.021 264 D CB -1.284 39.456 40.800 -0.100 0.000 1.101 264 D HN 1.023 nan 8.370 nan 0.000 0.431 265 M N 0.417 119.840 119.600 -0.295 0.000 2.436 265 M HA 0.543 5.023 4.480 -0.000 0.000 0.331 265 M C -1.322 174.759 176.300 -0.366 0.000 1.135 265 M CA -0.718 54.478 55.300 -0.173 0.000 0.987 265 M CB 1.405 33.996 32.600 -0.016 0.000 1.687 265 M HN 0.028 nan 8.290 nan 0.000 0.445 266 Y N 1.646 122.047 120.300 0.168 0.000 2.429 266 Y HA 0.429 4.979 4.550 -0.001 0.000 0.342 266 Y C -0.277 175.776 175.900 0.255 0.000 1.004 266 Y CA -0.739 57.475 58.100 0.191 0.000 1.075 266 Y CB 1.548 40.088 38.460 0.134 0.000 1.214 266 Y HN 0.554 nan 8.280 nan 0.000 0.455 267 Q N 1.707 121.784 119.800 0.463 0.000 2.303 267 Q HA 0.589 4.929 4.340 -0.000 0.000 0.257 267 Q C -0.042 176.265 176.000 0.511 0.000 0.941 267 Q CA -0.233 55.849 55.803 0.465 0.000 0.931 267 Q CB 1.273 30.310 28.738 0.498 0.000 1.215 267 Q HN 0.908 nan 8.270 nan 0.000 0.437 268 G N 2.754 111.829 108.800 0.459 0.000 2.849 268 G HA2 0.488 4.447 3.960 -0.000 0.000 0.174 268 G HA3 0.488 4.447 3.960 -0.000 0.000 0.174 268 G C -0.937 174.153 174.900 0.318 0.000 1.370 268 G CA -0.781 44.629 45.100 0.516 0.000 1.040 268 G HN 0.573 nan 8.290 nan 0.000 0.582 269 L N 1.031 122.408 121.223 0.258 0.000 2.287 269 L HA 0.480 4.820 4.340 -0.000 0.000 0.280 269 L C 1.324 178.252 176.870 0.096 0.000 1.055 269 L CA 0.284 55.145 54.840 0.035 0.000 0.863 269 L CB 0.636 42.678 42.059 -0.027 0.000 1.245 269 L HN 1.017 nan 8.230 nan 0.000 0.432 270 G N 1.625 110.461 108.800 0.060 0.000 2.708 270 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.229 270 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.229 270 G C 0.050 175.012 174.900 0.102 0.000 1.236 270 G CA -0.186 44.947 45.100 0.054 0.000 0.749 270 G HN 0.509 nan 8.290 nan 0.000 0.515 271 W N 1.825 123.251 121.300 0.209 0.000 2.170 271 W HA 0.602 5.262 4.660 0.000 0.000 0.336 271 W C 0.739 177.397 176.519 0.232 0.000 1.283 271 W CA -0.298 57.163 57.345 0.192 0.000 1.224 271 W CB 0.513 30.056 29.460 0.138 0.000 1.132 271 W HN 0.214 nan 8.180 nan 0.000 0.571 272 E N 2.552 123.090 120.200 0.564 0.000 2.210 272 E HA 0.352 4.702 4.350 -0.000 0.000 0.266 272 E C -0.396 176.485 176.600 0.467 0.000 0.883 272 E CA -0.942 55.746 56.400 0.480 0.000 0.761 272 E CB 1.228 31.196 29.700 0.446 0.000 1.156 272 E HN 0.123 nan 8.360 nan 0.000 0.412 273 M N 1.989 121.818 119.600 0.382 0.000 2.644 273 M HA 0.595 5.075 4.480 -0.000 0.000 0.304 273 M C -1.246 175.266 176.300 0.354 0.000 1.215 273 M CA -1.259 54.218 55.300 0.296 0.000 0.871 273 M CB 0.306 33.003 32.600 0.161 0.000 1.740 273 M HN 0.309 nan 8.290 nan 0.000 0.464 274 L N 1.645 123.048 121.223 0.301 0.000 2.401 274 L HA 0.527 4.866 4.340 -0.000 0.000 0.266 274 L C -0.062 176.986 176.870 0.298 0.000 0.991 274 L CA -0.463 54.548 54.840 0.284 0.000 0.818 274 L CB 1.849 43.982 42.059 0.125 0.000 1.321 274 L HN 0.608 nan 8.230 nan 0.000 0.413 275 N N 0.954 119.829 118.700 0.290 0.000 2.374 275 N HA -0.017 4.723 4.740 -0.000 0.000 0.241 275 N C -1.075 174.611 175.510 0.293 0.000 1.262 275 N CA 0.055 53.249 53.050 0.240 0.000 0.880 275 N CB 0.818 39.418 38.487 0.189 0.000 1.105 275 N HN 0.540 nan 8.380 nan 0.000 0.438 276 W N 3.543 124.901 121.300 0.097 0.000 2.606 276 W HA 0.398 5.058 4.660 -0.000 0.000 0.332 276 W C -2.196 174.372 176.519 0.081 0.000 1.052 276 W CA -1.431 55.984 57.345 0.117 0.000 1.223 276 W CB 0.985 30.530 29.460 0.141 0.000 1.383 276 W HN 0.424 nan 8.180 nan 0.000 0.524 277 P HA 0.319 nan 4.420 nan 0.000 0.276 277 P C -1.322 175.722 177.300 -0.427 0.000 1.244 277 P CA -0.217 62.216 63.100 -1.112 0.000 0.801 277 P CB 2.557 33.654 31.700 -1.006 0.000 1.006 278 V N 0.812 120.517 119.914 -0.348 0.000 3.074 278 V HA 0.402 4.522 4.120 -0.000 0.000 0.314 278 V C -0.630 175.265 176.094 -0.332 0.000 1.117 278 V CA -1.086 61.081 62.300 -0.223 0.000 1.014 278 V CB 2.229 33.970 31.823 -0.136 0.000 1.057 278 V HN 0.547 nan 8.190 nan 0.000 0.438 279 K N 4.164 124.352 120.400 -0.352 0.000 2.227 279 K HA 0.579 4.899 4.320 -0.000 0.000 0.280 279 K C 0.996 177.194 176.600 -0.671 0.000 1.041 279 K CA 0.221 56.259 56.287 -0.415 0.000 0.905 279 K CB 1.541 33.872 32.500 -0.282 0.000 1.068 279 K HN 0.786 nan 8.250 nan 0.000 0.470 280 A N 3.216 125.433 122.820 -1.006 0.000 1.903 280 A HA -0.325 3.995 4.320 -0.000 0.000 0.219 280 A C 1.960 179.119 177.584 -0.709 0.000 1.191 280 A CA 2.479 53.715 52.037 -1.334 0.000 0.638 280 A CB -0.730 17.359 19.000 -1.518 0.000 0.823 280 A HN 1.024 nan 8.150 nan 0.000 0.451 281 D N -0.974 119.145 120.400 -0.469 0.000 2.149 281 D HA -0.158 4.482 4.640 -0.000 0.000 0.198 281 D C 2.013 178.159 176.300 -0.257 0.000 0.990 281 D CA 1.864 55.686 54.000 -0.297 0.000 0.839 281 D CB -0.181 40.490 40.800 -0.215 0.000 0.948 281 D HN 0.370 nan 8.370 nan 0.000 0.460 282 S N -0.561 114.971 115.700 -0.281 0.000 2.356 282 S HA -0.170 4.300 4.470 -0.000 0.000 0.223 282 S C 2.197 176.676 174.600 -0.202 0.000 1.032 282 S CA 1.537 59.607 58.200 -0.217 0.000 1.005 282 S CB -0.715 62.356 63.200 -0.214 0.000 0.867 282 S HN 0.525 nan 8.310 nan 0.000 0.449 283 I N -0.875 119.520 120.570 -0.292 0.000 2.286 283 I HA -0.033 4.137 4.170 -0.000 0.000 0.245 283 I C 2.138 178.178 176.117 -0.127 0.000 1.104 283 I CA 1.429 62.596 61.300 -0.221 0.000 1.397 283 I CB -0.687 37.043 38.000 -0.450 0.000 1.072 283 I HN 0.276 nan 8.210 nan 0.000 0.417 284 I N 2.466 122.916 120.570 -0.199 0.000 2.142 284 I HA -0.268 3.901 4.170 -0.000 0.000 0.240 284 I C 2.978 179.032 176.117 -0.104 0.000 1.078 284 I CA 2.046 63.262 61.300 -0.140 0.000 1.343 284 I CB -0.442 37.461 38.000 -0.161 0.000 1.046 284 I HN 0.436 nan 8.210 nan 0.000 0.405 285 S N 0.535 116.167 115.700 -0.113 0.000 2.489 285 S HA -0.003 4.466 4.470 -0.000 0.000 0.228 285 S C 1.948 176.504 174.600 -0.073 0.000 0.995 285 S CA 0.733 58.880 58.200 -0.088 0.000 0.934 285 S CB -0.528 62.617 63.200 -0.092 0.000 0.771 285 S HN 0.466 nan 8.310 nan 0.000 0.522 286 G N 1.147 109.907 108.800 -0.067 0.000 2.813 286 G HA2 0.059 4.019 3.960 -0.000 0.000 0.209 286 G HA3 0.059 4.019 3.960 -0.000 0.000 0.209 286 G C 1.464 176.344 174.900 -0.034 0.000 1.150 286 G CA 0.564 45.638 45.100 -0.043 0.000 0.785 286 G HN 0.731 nan 8.290 nan 0.000 0.535 287 S N -0.669 115.007 115.700 -0.041 0.000 2.503 287 S HA 0.062 4.532 4.470 -0.000 0.000 0.217 287 S C 0.658 175.208 174.600 -0.083 0.000 0.999 287 S CA -0.211 57.953 58.200 -0.059 0.000 0.914 287 S CB 0.078 63.241 63.200 -0.062 0.000 0.782 287 S HN 0.238 nan 8.310 nan 0.000 0.520 288 D N 2.445 122.802 120.400 -0.072 0.000 2.443 288 D HA 0.060 4.700 4.640 -0.000 0.000 0.239 288 D C 1.267 177.528 176.300 -0.066 0.000 1.136 288 D CA 0.664 54.625 54.000 -0.064 0.000 0.879 288 D CB 1.530 42.298 40.800 -0.054 0.000 1.195 288 D HN 0.405 nan 8.370 nan 0.000 0.443 289 S N 3.450 119.116 115.700 -0.057 0.000 2.440 289 S HA -0.273 4.196 4.470 -0.000 0.000 0.240 289 S C 1.673 176.250 174.600 -0.038 0.000 1.014 289 S CA 1.282 59.453 58.200 -0.049 0.000 0.980 289 S CB -0.275 62.906 63.200 -0.031 0.000 0.775 289 S HN 0.716 nan 8.310 nan 0.000 0.499 290 K N 0.916 121.295 120.400 -0.035 0.000 2.148 290 K HA 0.048 4.367 4.320 -0.000 0.000 0.204 290 K C 1.657 178.237 176.600 -0.033 0.000 1.050 290 K CA 1.339 57.609 56.287 -0.027 0.000 0.942 290 K CB -0.341 32.145 32.500 -0.025 0.000 0.724 290 K HN 0.371 nan 8.250 nan 0.000 0.446 291 V N 1.062 120.948 119.914 -0.046 0.000 2.581 291 V HA 0.080 4.200 4.120 -0.000 0.000 0.240 291 V C 2.446 178.502 176.094 -0.064 0.000 1.054 291 V CA 1.226 63.496 62.300 -0.051 0.000 1.076 291 V CB 0.140 31.930 31.823 -0.054 0.000 0.748 291 V HN 0.457 nan 8.190 nan 0.000 0.474 292 A N -0.223 122.544 122.820 -0.088 0.000 2.067 292 A HA 0.029 4.349 4.320 -0.000 0.000 0.219 292 A C 1.961 179.459 177.584 -0.143 0.000 1.158 292 A CA 1.290 53.239 52.037 -0.148 0.000 0.661 292 A CB -0.341 18.534 19.000 -0.209 0.000 0.801 292 A HN 0.516 nan 8.150 nan 0.000 0.452 293 L N -1.076 120.107 121.223 -0.067 0.000 2.693 293 L HA 0.299 4.638 4.340 -0.000 0.000 0.235 293 L C 1.128 178.010 176.870 0.021 0.000 1.127 293 L CA -0.141 54.699 54.840 -0.001 0.000 0.914 293 L CB -0.131 41.940 42.059 0.020 0.000 1.193 293 L HN 0.335 nan 8.230 nan 0.000 0.502 294 A N 0.814 123.631 122.820 -0.005 0.000 2.332 294 A HA 0.650 4.970 4.320 -0.000 0.000 0.258 294 A C 0.407 177.981 177.584 -0.016 0.000 1.087 294 A CA -0.099 51.937 52.037 -0.001 0.000 0.802 294 A CB 0.424 19.411 19.000 -0.023 0.000 1.042 294 A HN 0.198 nan 8.150 nan 0.000 0.489 295 A N 1.571 124.374 122.820 -0.029 0.000 2.347 295 A HA 0.572 4.891 4.320 -0.000 0.000 0.287 295 A C -0.236 177.216 177.584 -0.219 0.000 1.199 295 A CA -0.121 51.821 52.037 -0.160 0.000 0.851 295 A CB -0.505 18.354 19.000 -0.234 0.000 1.118 295 A HN 0.728 nan 8.150 nan 0.000 0.525 296 L N 3.677 124.770 121.223 -0.217 0.000 2.354 296 L HA 0.465 4.804 4.340 -0.000 0.000 0.269 296 L C -2.394 174.345 176.870 -0.218 0.000 1.005 296 L CA -2.472 52.260 54.840 -0.180 0.000 0.819 296 L CB 2.219 44.215 42.059 -0.105 0.000 1.311 296 L HN 0.386 nan 8.230 nan 0.000 0.423 297 P HA 0.147 nan 4.420 nan 0.000 0.268 297 P C -1.184 176.067 177.300 -0.082 0.000 1.208 297 P CA -0.122 62.891 63.100 -0.145 0.000 0.777 297 P CB 0.703 32.349 31.700 -0.090 0.000 0.875 298 A N 2.309 125.101 122.820 -0.046 0.000 2.381 298 A HA 0.533 4.852 4.320 -0.000 0.000 0.299 298 A C -1.042 176.683 177.584 0.236 0.000 1.049 298 A CA -0.749 51.329 52.037 0.068 0.000 0.715 298 A CB 1.399 20.342 19.000 -0.095 0.000 1.222 298 A HN 0.416 nan 8.150 nan 0.000 0.428 299 V N 2.563 122.652 119.914 0.291 0.000 2.394 299 V HA 0.420 4.540 4.120 -0.000 0.000 0.282 299 V C 0.208 176.537 176.094 0.392 0.000 1.031 299 V CA -0.390 62.081 62.300 0.285 0.000 0.881 299 V CB 1.149 33.066 31.823 0.155 0.000 0.982 299 V HN 0.965 nan 8.190 nan 0.000 0.451 300 E N 4.155 124.541 120.200 0.310 0.000 2.373 300 E HA 0.355 4.705 4.350 -0.000 0.000 0.267 300 E C -1.064 175.441 176.600 -0.158 0.000 1.032 300 E CA -0.377 55.925 56.400 -0.163 0.000 0.889 300 E CB 1.469 30.975 29.700 -0.322 0.000 0.984 300 E HN 0.671 nan 8.360 nan 0.000 0.425 301 V N 5.208 124.942 119.914 -0.299 0.000 2.275 301 V HA 0.254 4.374 4.120 -0.000 0.000 0.272 301 V C -0.427 175.538 176.094 -0.215 0.000 1.028 301 V CA -0.755 61.446 62.300 -0.165 0.000 0.810 301 V CB 0.658 32.423 31.823 -0.097 0.000 1.043 301 V HN 0.521 nan 8.190 nan 0.000 0.453 302 N N 5.169 123.779 118.700 -0.151 0.000 2.480 302 N HA 0.622 5.362 4.740 -0.000 0.000 0.289 302 N C -2.499 172.972 175.510 -0.066 0.000 1.073 302 N CA -1.146 51.834 53.050 -0.116 0.000 0.885 302 N CB 2.271 40.688 38.487 -0.116 0.000 1.421 302 N HN 0.364 nan 8.380 nan 0.000 0.503 303 P HA 0.287 nan 4.420 nan 0.000 0.267 303 P C -2.608 174.626 177.300 -0.110 0.000 1.200 303 P CA -0.751 62.311 63.100 -0.064 0.000 0.772 303 P CB -0.409 31.263 31.700 -0.047 0.000 0.855 304 P HA 0.096 nan 4.420 nan 0.000 0.268 304 P C -0.679 176.472 177.300 -0.248 0.000 1.208 304 P CA -0.033 62.899 63.100 -0.280 0.000 0.777 304 P CB 0.361 31.785 31.700 -0.461 0.000 0.875 305 A N 3.971 126.618 122.820 -0.288 0.000 2.310 305 A HA 0.591 4.911 4.320 -0.000 0.000 0.299 305 A C -2.106 175.326 177.584 -0.253 0.000 1.147 305 A CA -1.690 50.209 52.037 -0.230 0.000 0.818 305 A CB -0.349 18.510 19.000 -0.236 0.000 1.096 305 A HN 0.421 nan 8.150 nan 0.000 0.495 306 P HA 0.309 nan 4.420 nan 0.000 0.274 306 P C -0.278 176.932 177.300 -0.149 0.000 1.246 306 P CA -0.114 62.895 63.100 -0.151 0.000 0.795 306 P CB 0.827 32.464 31.700 -0.105 0.000 1.006 307 A N 1.567 124.317 122.820 -0.116 0.000 2.492 307 A HA 0.414 4.734 4.320 -0.000 0.000 0.254 307 A C 0.474 178.002 177.584 -0.093 0.000 1.091 307 A CA -0.249 51.727 52.037 -0.102 0.000 0.768 307 A CB -0.630 18.325 19.000 -0.075 0.000 1.028 307 A HN 0.405 nan 8.150 nan 0.000 0.498 308 V N -0.330 119.527 119.914 -0.095 0.000 2.667 308 V HA 0.832 4.952 4.120 -0.000 0.000 0.308 308 V C 1.006 177.062 176.094 -0.064 0.000 1.048 308 V CA -0.259 61.997 62.300 -0.073 0.000 0.928 308 V CB 0.726 32.508 31.823 -0.068 0.000 1.004 308 V HN 1.044 nan 8.190 nan 0.000 0.444 309 K N 2.082 122.449 120.400 -0.055 0.000 2.155 309 K HA 0.401 4.721 4.320 -0.000 0.000 0.203 309 K C 1.457 178.024 176.600 -0.056 0.000 1.052 309 K CA 1.237 57.486 56.287 -0.064 0.000 0.948 309 K CB -0.719 31.744 32.500 -0.062 0.000 0.728 309 K HN 1.626 nan 8.250 nan 0.000 0.448 310 A N 1.817 124.637 122.820 0.001 0.000 3.048 310 A HA 0.498 4.818 4.320 -0.000 0.000 0.264 310 A C -0.214 177.452 177.584 0.137 0.000 1.796 310 A CA 0.130 52.224 52.037 0.095 0.000 1.445 310 A CB -0.654 18.424 19.000 0.131 0.000 1.074 310 A HN 0.330 nan 8.150 nan 0.000 0.621 311 S N 0.258 115.997 115.700 0.066 0.000 2.607 311 S HA 0.574 5.043 4.470 -0.000 0.000 0.273 311 S C -1.229 173.423 174.600 0.087 0.000 1.148 311 S CA -0.604 57.661 58.200 0.109 0.000 0.833 311 S CB 1.232 64.425 63.200 -0.012 0.000 1.130 311 S HN 0.675 nan 8.310 nan 0.000 0.470 312 W N 3.325 124.617 121.300 -0.013 0.000 2.299 312 W HA 0.586 5.246 4.660 -0.001 0.000 0.319 312 W C -1.877 174.478 176.519 -0.274 0.000 1.008 312 W CA -0.613 56.671 57.345 -0.102 0.000 1.384 312 W CB 0.538 30.047 29.460 0.081 0.000 1.220 312 W HN 0.383 nan 8.180 nan 0.000 0.402 313 V N 7.279 126.733 119.914 -0.766 0.000 2.427 313 V HA 0.472 4.591 4.120 -0.000 0.000 0.286 313 V C -0.052 175.575 176.094 -0.779 0.000 1.034 313 V CA -0.254 61.539 62.300 -0.844 0.000 0.893 313 V CB 1.205 31.969 31.823 -1.766 0.000 0.982 313 V HN 0.633 nan 8.190 nan 0.000 0.452 314 H N 2.105 121.059 119.070 -0.194 0.000 3.003 314 H HA 0.837 5.393 4.556 -0.000 0.000 0.327 314 H C -1.273 174.294 175.328 0.397 0.000 1.353 314 H CA -1.248 54.835 56.048 0.058 0.000 1.142 314 H CB 2.037 31.920 29.762 0.201 0.000 1.864 314 H HN 0.490 nan 8.280 nan 0.000 0.529 315 K N 1.356 121.907 120.400 0.251 0.000 2.550 315 K HA 0.309 4.629 4.320 -0.000 0.000 0.252 315 K C -1.335 175.384 176.600 0.198 0.000 0.943 315 K CA -0.188 56.183 56.287 0.140 0.000 0.806 315 K CB 2.321 34.885 32.500 0.106 0.000 1.289 315 K HN 0.877 nan 8.250 nan 0.000 0.435 316 T N -0.098 114.565 114.554 0.183 0.000 2.928 316 T HA 0.860 5.210 4.350 -0.000 0.000 0.284 316 T C 0.197 175.000 174.700 0.171 0.000 1.008 316 T CA -0.573 61.672 62.100 0.243 0.000 1.057 316 T CB 1.594 70.529 68.868 0.112 0.000 1.018 316 T HN 0.633 nan 8.240 nan 0.000 0.493 317 G N 0.425 109.336 108.800 0.184 0.000 2.746 317 G HA2 0.589 4.548 3.960 -0.000 0.000 0.297 317 G HA3 0.589 4.548 3.960 -0.000 0.000 0.297 317 G C -1.355 173.652 174.900 0.177 0.000 1.426 317 G CA -0.813 44.398 45.100 0.184 0.000 0.989 317 G HN 0.865 nan 8.290 nan 0.000 0.520 318 S N -0.835 114.964 115.700 0.165 0.000 2.607 318 S HA 0.904 5.374 4.470 -0.000 0.000 0.273 318 S C -0.133 174.566 174.600 0.165 0.000 1.148 318 S CA -0.403 57.903 58.200 0.176 0.000 0.833 318 S CB 2.151 65.420 63.200 0.116 0.000 1.130 318 S HN 1.390 nan 8.310 nan 0.000 0.470 319 T N -2.278 112.406 114.554 0.217 0.000 2.804 319 T HA 0.664 5.014 4.350 -0.000 0.000 0.290 319 T C 1.305 176.121 174.700 0.193 0.000 1.099 319 T CA -0.162 62.050 62.100 0.188 0.000 1.011 319 T CB 0.848 69.869 68.868 0.254 0.000 1.291 319 T HN 0.613 nan 8.240 nan 0.000 0.523 320 G N 0.027 108.922 108.800 0.158 0.000 2.476 320 G HA2 0.055 4.015 3.960 -0.000 0.000 0.218 320 G HA3 0.055 4.015 3.960 -0.000 0.000 0.218 320 G C 1.292 176.289 174.900 0.162 0.000 1.164 320 G CA 0.836 46.015 45.100 0.131 0.000 0.768 320 G HN 1.207 nan 8.290 nan 0.000 0.560 321 G N -1.294 107.649 108.800 0.239 0.000 3.126 321 G HA2 0.452 4.411 3.960 -0.000 0.000 0.224 321 G HA3 0.452 4.411 3.960 -0.000 0.000 0.224 321 G C -0.157 174.743 174.900 -0.000 0.000 1.142 321 G CA -0.458 44.708 45.100 0.109 0.000 0.759 321 G HN 0.280 nan 8.290 nan 0.000 0.550 322 F N -0.862 119.228 119.950 0.233 0.000 2.599 322 F HA 0.647 5.174 4.527 -0.001 0.000 0.311 322 F C 0.273 176.225 175.800 0.254 0.000 1.076 322 F CA -1.055 57.120 58.000 0.293 0.000 0.937 322 F CB 2.487 41.684 39.000 0.329 0.000 1.282 322 F HN -0.011 nan 8.300 nan 0.000 0.460 323 G N 0.887 109.985 108.800 0.498 0.000 2.683 323 G HA2 0.569 4.528 3.960 -0.000 0.000 0.299 323 G HA3 0.569 4.528 3.960 -0.000 0.000 0.299 323 G C -1.578 173.538 174.900 0.359 0.000 1.432 323 G CA -0.533 44.766 45.100 0.331 0.000 0.978 323 G HN 0.539 nan 8.290 nan 0.000 0.513 324 S N 0.420 116.290 115.700 0.284 0.000 2.568 324 S HA 0.769 5.239 4.470 -0.000 0.000 0.293 324 S C -1.613 173.189 174.600 0.337 0.000 1.089 324 S CA -0.561 57.816 58.200 0.295 0.000 0.945 324 S CB 1.795 65.155 63.200 0.267 0.000 1.077 324 S HN 0.627 nan 8.310 nan 0.000 0.485 325 Y N 1.040 121.455 120.300 0.192 0.000 2.482 325 Y HA 0.631 5.181 4.550 -0.001 0.000 0.334 325 Y C -1.721 174.329 175.900 0.250 0.000 1.091 325 Y CA -0.628 57.594 58.100 0.203 0.000 1.027 325 Y CB 1.090 39.673 38.460 0.204 0.000 1.306 325 Y HN 0.473 nan 8.280 nan 0.000 0.446 326 V N 4.509 124.199 119.914 -0.373 0.000 2.808 326 V HA 0.942 5.061 4.120 -0.000 0.000 0.308 326 V C -1.101 174.715 176.094 -0.464 0.000 1.099 326 V CA -0.220 61.962 62.300 -0.196 0.000 0.920 326 V CB 1.784 33.729 31.823 0.203 0.000 1.014 326 V HN 0.906 nan 8.190 nan 0.000 0.425 327 A N 4.306 126.920 122.820 -0.343 0.000 2.572 327 A HA 1.052 5.372 4.320 -0.000 0.000 0.295 327 A C -1.469 175.874 177.584 -0.402 0.000 1.072 327 A CA -0.519 51.203 52.037 -0.525 0.000 0.691 327 A CB 1.947 20.557 19.000 -0.650 0.000 1.291 327 A HN 1.568 nan 8.150 nan 0.000 0.404 328 F N -1.257 118.236 119.950 -0.762 0.000 2.678 328 F HA 0.707 5.233 4.527 -0.001 0.000 0.308 328 F C -1.403 173.997 175.800 -0.667 0.000 1.118 328 F CA -1.171 56.457 58.000 -0.621 0.000 0.959 328 F CB 1.481 40.189 39.000 -0.485 0.000 1.305 328 F HN 0.298 nan 8.300 nan 0.000 0.443 329 V N 3.011 122.704 119.914 -0.369 0.000 2.340 329 V HA 0.294 4.414 4.120 -0.000 0.000 0.277 329 V C -1.940 173.985 176.094 -0.282 0.000 1.017 329 V CA -1.564 60.455 62.300 -0.467 0.000 0.820 329 V CB 1.181 32.510 31.823 -0.824 0.000 1.028 329 V HN 0.666 nan 8.190 nan 0.000 0.436 330 P HA -0.216 nan 4.420 nan 0.000 0.216 330 P C 1.604 178.805 177.300 -0.165 0.000 1.157 330 P CA 1.362 64.389 63.100 -0.122 0.000 0.880 330 P CB 0.495 32.145 31.700 -0.084 0.000 0.791 331 E N -0.500 119.588 120.200 -0.186 0.000 2.118 331 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 331 E C 1.208 177.711 176.600 -0.162 0.000 0.992 331 E CA 1.095 57.404 56.400 -0.152 0.000 0.804 331 E CB -0.018 29.611 29.700 -0.118 0.000 0.741 331 E HN 0.121 nan 8.360 nan 0.000 0.458 332 K N -0.012 120.248 120.400 -0.234 0.000 2.367 332 K HA 0.045 4.365 4.320 -0.000 0.000 0.194 332 K C 0.176 176.665 176.600 -0.185 0.000 1.027 332 K CA 0.009 56.180 56.287 -0.194 0.000 1.075 332 K CB -0.003 32.357 32.500 -0.234 0.000 0.845 332 K HN 0.081 nan 8.250 nan 0.000 0.529 333 N N 0.848 119.435 118.700 -0.188 0.000 2.696 333 N HA -0.215 4.525 4.740 -0.000 0.000 0.256 333 N C -1.366 174.049 175.510 -0.158 0.000 1.031 333 N CA 0.308 53.254 53.050 -0.173 0.000 0.730 333 N CB -0.746 37.642 38.487 -0.165 0.000 0.894 333 N HN 0.137 nan 8.380 nan 0.000 0.544 334 L N -0.168 120.962 121.223 -0.154 0.000 2.409 334 L HA 0.956 5.296 4.340 -0.000 0.000 0.262 334 L C 0.283 177.093 176.870 -0.101 0.000 0.992 334 L CA 0.048 54.832 54.840 -0.093 0.000 0.817 334 L CB 2.062 44.058 42.059 -0.105 0.000 1.350 334 L HN 0.089 nan 8.230 nan 0.000 0.411 335 G N 3.297 112.073 108.800 -0.041 0.000 2.550 335 G HA2 0.612 4.572 3.960 -0.000 0.000 0.293 335 G HA3 0.612 4.572 3.960 -0.000 0.000 0.293 335 G C -2.234 172.684 174.900 0.029 0.000 1.402 335 G CA -0.317 44.760 45.100 -0.039 0.000 0.784 335 G HN 0.874 nan 8.290 nan 0.000 0.482 336 I N -0.500 120.094 120.570 0.041 0.000 2.775 336 I HA 0.623 4.793 4.170 -0.000 0.000 0.295 336 I C -1.465 174.728 176.117 0.126 0.000 1.287 336 I CA -0.948 60.424 61.300 0.120 0.000 1.029 336 I CB 2.242 40.338 38.000 0.159 0.000 1.282 336 I HN 0.406 nan 8.210 nan 0.000 0.426 337 V N 7.426 127.450 119.914 0.183 0.000 2.487 337 V HA 0.522 4.642 4.120 -0.000 0.000 0.298 337 V C -0.365 175.869 176.094 0.232 0.000 1.028 337 V CA -0.417 62.001 62.300 0.197 0.000 0.860 337 V CB 1.735 33.681 31.823 0.205 0.000 0.991 337 V HN 0.629 nan 8.190 nan 0.000 0.427 338 M N 6.466 126.215 119.600 0.248 0.000 2.085 338 M HA 0.580 5.060 4.480 -0.000 0.000 0.309 338 M C -1.352 175.072 176.300 0.206 0.000 0.947 338 M CA -0.205 55.257 55.300 0.271 0.000 0.918 338 M CB 1.652 34.473 32.600 0.369 0.000 1.504 338 M HN 0.400 nan 8.290 nan 0.000 0.420 339 L N 2.985 124.236 121.223 0.046 0.000 2.325 339 L HA 0.939 5.279 4.340 -0.000 0.000 0.281 339 L C -0.287 176.510 176.870 -0.120 0.000 1.004 339 L CA -0.685 54.044 54.840 -0.184 0.000 0.823 339 L CB 1.625 43.208 42.059 -0.794 0.000 1.236 339 L HN 0.748 nan 8.230 nan 0.000 0.415 340 A N 2.229 125.213 122.820 0.274 0.000 2.401 340 A HA 0.581 4.900 4.320 -0.000 0.000 0.310 340 A C -0.218 177.749 177.584 0.639 0.000 1.075 340 A CA -0.715 51.594 52.037 0.453 0.000 0.746 340 A CB 1.256 20.495 19.000 0.397 0.000 1.277 340 A HN 0.757 nan 8.150 nan 0.000 0.425 341 N N 1.313 120.309 118.700 0.493 0.000 2.714 341 N HA 0.178 4.918 4.740 -0.000 0.000 0.298 341 N C -0.535 174.979 175.510 0.008 0.000 1.298 341 N CA -0.163 52.902 53.050 0.025 0.000 1.007 341 N CB 0.124 38.605 38.487 -0.009 0.000 1.318 341 N HN 0.658 nan 8.380 nan 0.000 0.516 342 K N -0.839 119.641 120.400 0.132 0.000 2.583 342 K HA 0.193 4.512 4.320 -0.000 0.000 0.260 342 K C -1.760 175.025 176.600 0.310 0.000 0.931 342 K CA -0.459 55.929 56.287 0.167 0.000 0.849 342 K CB 1.380 33.970 32.500 0.150 0.000 1.347 342 K HN -0.038 nan 8.250 nan 0.000 0.425 343 S N 3.822 119.674 115.700 0.253 0.000 2.439 343 S HA 0.407 4.877 4.470 -0.000 0.000 0.282 343 S C -0.968 173.791 174.600 0.265 0.000 1.170 343 S CA -0.454 57.893 58.200 0.245 0.000 1.054 343 S CB -0.151 63.147 63.200 0.163 0.000 0.956 343 S HN 0.459 nan 8.310 nan 0.000 0.490 344 Y N 2.543 122.895 120.300 0.086 0.000 2.633 344 Y HA 0.789 5.339 4.550 -0.001 0.000 0.339 344 Y C -2.929 172.997 175.900 0.044 0.000 1.045 344 Y CA -3.259 54.875 58.100 0.056 0.000 1.098 344 Y CB -0.281 38.209 38.460 0.049 0.000 1.296 344 Y HN 0.350 nan 8.280 nan 0.000 0.494 345 P HA 0.016 nan 4.420 nan 0.000 0.264 345 P C 0.036 177.215 177.300 -0.201 0.000 1.183 345 P CA 0.322 63.382 63.100 -0.067 0.000 0.763 345 P CB 0.727 32.438 31.700 0.019 0.000 0.807 346 N N 4.405 122.999 118.700 -0.176 0.000 2.043 346 N HA -0.132 4.608 4.740 -0.000 0.000 0.193 346 N C -0.858 174.541 175.510 -0.185 0.000 1.037 346 N CA 1.938 54.865 53.050 -0.205 0.000 0.851 346 N CB -1.896 36.498 38.487 -0.155 0.000 1.027 346 N HN 0.430 nan 8.380 nan 0.000 0.422 347 P HA -0.061 nan 4.420 nan 0.000 0.219 347 P C 1.551 178.821 177.300 -0.049 0.000 1.146 347 P CA 0.684 63.734 63.100 -0.083 0.000 0.808 347 P CB 0.109 31.773 31.700 -0.061 0.000 0.779 348 V N -0.587 119.321 119.914 -0.010 0.000 2.488 348 V HA -0.157 3.962 4.120 -0.000 0.000 0.246 348 V C 2.445 178.616 176.094 0.128 0.000 1.046 348 V CA 1.515 63.869 62.300 0.089 0.000 1.053 348 V CB -0.884 31.055 31.823 0.192 0.000 0.679 348 V HN 0.046 nan 8.190 nan 0.000 0.458 349 R N -0.140 120.373 120.500 0.021 0.000 2.082 349 R HA -0.137 4.202 4.340 -0.000 0.000 0.234 349 R C 2.299 178.533 176.300 -0.109 0.000 1.136 349 R CA 1.721 57.811 56.100 -0.016 0.000 0.935 349 R CB -0.736 29.385 30.300 -0.298 0.000 0.842 349 R HN 0.361 nan 8.270 nan 0.000 0.430 350 V N 1.184 120.919 119.914 -0.297 0.000 2.332 350 V HA -0.257 3.862 4.120 -0.000 0.000 0.248 350 V C 2.299 178.449 176.094 0.094 0.000 1.055 350 V CA 1.901 64.064 62.300 -0.229 0.000 1.038 350 V CB -0.506 31.207 31.823 -0.182 0.000 0.651 350 V HN 0.402 nan 8.190 nan 0.000 0.450 351 E N -0.053 120.184 120.200 0.061 0.000 2.077 351 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 351 E C 2.273 178.997 176.600 0.206 0.000 0.989 351 E CA 1.372 57.845 56.400 0.122 0.000 0.800 351 E CB -0.181 29.557 29.700 0.064 0.000 0.746 351 E HN 0.578 nan 8.360 nan 0.000 0.452 352 A N 1.050 123.976 122.820 0.176 0.000 1.930 352 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 352 A C 2.332 180.059 177.584 0.237 0.000 1.175 352 A CA 1.581 53.724 52.037 0.177 0.000 0.627 352 A CB -0.572 18.512 19.000 0.140 0.000 0.815 352 A HN 0.379 nan 8.150 nan 0.000 0.443 353 A N -0.880 122.139 122.820 0.333 0.000 1.883 353 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 353 A C 2.131 179.990 177.584 0.458 0.000 1.186 353 A CA 1.463 53.768 52.037 0.447 0.000 0.624 353 A CB -1.017 18.417 19.000 0.723 0.000 0.822 353 A HN 0.867 nan 8.150 nan 0.000 0.444 354 W N 0.892 122.384 121.300 0.321 0.000 2.335 354 W HA -0.195 4.464 4.660 -0.001 0.000 0.311 354 W C 2.278 178.908 176.519 0.185 0.000 1.213 354 W CA 1.946 59.449 57.345 0.262 0.000 1.274 354 W CB -0.358 29.165 29.460 0.106 0.000 1.148 354 W HN 0.341 nan 8.180 nan 0.000 0.498 355 R N 0.035 120.668 120.500 0.222 0.000 2.097 355 R HA -0.226 4.113 4.340 -0.000 0.000 0.236 355 R C 2.292 178.581 176.300 -0.019 0.000 1.135 355 R CA 2.456 58.609 56.100 0.088 0.000 0.934 355 R CB -0.955 29.418 30.300 0.122 0.000 0.846 355 R HN 0.215 nan 8.270 nan 0.000 0.431 356 I N 0.836 121.425 120.570 0.032 0.000 2.127 356 I HA -0.328 3.842 4.170 -0.000 0.000 0.241 356 I C 2.233 178.330 176.117 -0.033 0.000 1.075 356 I CA 1.494 62.796 61.300 0.003 0.000 1.334 356 I CB -0.220 37.808 38.000 0.047 0.000 1.040 356 I HN 0.169 nan 8.210 nan 0.000 0.405 357 L N -0.049 121.162 121.223 -0.020 0.000 2.217 357 L HA -0.165 4.175 4.340 -0.000 0.000 0.211 357 L C 2.504 179.281 176.870 -0.156 0.000 1.107 357 L CA 1.069 55.888 54.840 -0.035 0.000 0.783 357 L CB -0.606 41.501 42.059 0.080 0.000 0.919 357 L HN 0.352 nan 8.230 nan 0.000 0.442 358 E N 0.683 120.661 120.200 -0.370 0.000 2.106 358 E HA -0.201 4.149 4.350 -0.000 0.000 0.192 358 E C 2.015 178.521 176.600 -0.157 0.000 0.984 358 E CA 0.902 57.053 56.400 -0.415 0.000 0.806 358 E CB 0.211 29.547 29.700 -0.607 0.000 0.750 358 E HN 0.250 nan 8.360 nan 0.000 0.458 359 K N 0.168 120.495 120.400 -0.122 0.000 2.283 359 K HA -0.047 4.273 4.320 -0.000 0.000 0.202 359 K C 1.689 178.253 176.600 -0.060 0.000 1.048 359 K CA 0.681 56.923 56.287 -0.075 0.000 0.948 359 K CB 0.133 32.586 32.500 -0.078 0.000 0.742 359 K HN 0.350 nan 8.250 nan 0.000 0.458 360 L N 1.022 122.220 121.223 -0.042 0.000 2.667 360 L HA 0.094 4.434 4.340 -0.000 0.000 0.232 360 L C 1.196 178.142 176.870 0.128 0.000 1.138 360 L CA -0.177 54.674 54.840 0.018 0.000 0.921 360 L CB 0.008 42.067 42.059 -0.001 0.000 1.180 360 L HN 0.152 nan 8.230 nan 0.000 0.487 361 Q N 0.000 119.848 119.800 0.080 0.000 2.315 361 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 361 Q CA 0.000 55.878 55.803 0.125 0.000 1.022 361 Q CB 0.000 28.859 28.738 0.201 0.000 1.108 361 Q HN 0.000 nan 8.270 nan 0.000 0.481