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 3hlb_1_C DATA FIRST_RESID 10 DATA SEQUENCE AADPVVLMET AFRKAVKSRQ IPGAVIMARD ASGNLNYTRC FGARTVRRDE DATA SEQUENCE NNQLPPLQVD TPCRLASATK LLTTIMALQC MERGLVDLDE TVDRLLPDLS DATA SEQUENCE AMPVLEGFDD AGNARLRERR GKITLRHLLT HTSGLSYVFL HPLLREYMAQ DATA SEQUENCE GHLQSAEKFG IQSRLAPPAV NDPGAEWIYG ANLDWAGKLV ERATGLDLEQ DATA SEQUENCE YLQENICAPL GITDMTFKLQ QRPDMLARRA DQTHRNSADG RLRYDDXXXX DATA SEQUENCE XXDGEECFGG QGVFSGPGSY MKVLHSLLKR DGLLLQPQTV DLMFQPALEP DATA SEQUENCE RLEEQMNQHM DASPHINYGG PMPMVLRRSF GLGGIIALED LDGENWRRKG DATA SEQUENCE SLTFGGGPNI VWQIDPKAGL CTLAFFQLEP WNDPVCRDLT RTFEHAIYAQ DATA SEQUENCE YQQG 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 10 A HA 0.000 nan 4.320 nan 0.000 0.244 10 A C 0.000 177.620 177.584 0.061 0.000 1.274 10 A CA 0.000 52.090 52.037 0.089 0.000 0.836 10 A CB 0.000 19.071 19.000 0.119 0.000 0.831 11 A N -0.086 122.763 122.820 0.050 0.000 2.251 11 A HA 0.550 4.863 4.320 -0.013 0.000 0.278 11 A C 0.575 178.183 177.584 0.039 0.000 1.206 11 A CA 0.765 52.823 52.037 0.034 0.000 0.822 11 A CB -0.210 18.802 19.000 0.020 0.000 1.187 11 A HN 0.779 nan 8.150 nan 0.000 0.504 12 D N -0.380 120.039 120.400 0.031 0.000 2.103 12 D HA 0.003 4.635 4.640 -0.013 0.000 0.199 12 D C -0.939 175.382 176.300 0.035 0.000 0.978 12 D CA 1.761 55.779 54.000 0.031 0.000 0.829 12 D CB -1.359 39.455 40.800 0.023 0.000 0.981 12 D HN 0.356 nan 8.370 nan 0.000 0.464 13 P HA -0.030 nan 4.420 nan 0.000 0.221 13 P C 1.440 178.773 177.300 0.056 0.000 1.150 13 P CA 0.569 63.691 63.100 0.037 0.000 0.800 13 P CB 0.224 31.942 31.700 0.032 0.000 0.787 14 V N 0.040 119.985 119.914 0.052 0.000 2.488 14 V HA -0.139 3.973 4.120 -0.013 0.000 0.246 14 V C 2.536 178.704 176.094 0.123 0.000 1.046 14 V CA 1.753 64.098 62.300 0.074 0.000 1.053 14 V CB -1.250 30.584 31.823 0.018 0.000 0.679 14 V HN 0.040 nan 8.190 nan 0.000 0.458 15 V N -1.895 118.079 119.914 0.101 0.000 2.626 15 V HA -0.133 3.979 4.120 -0.013 0.000 0.252 15 V C 2.097 178.248 176.094 0.095 0.000 1.067 15 V CA 1.542 63.905 62.300 0.105 0.000 1.081 15 V CB -0.773 31.098 31.823 0.080 0.000 0.686 15 V HN 0.422 nan 8.190 nan 0.000 0.468 16 L N -0.659 120.611 121.223 0.079 0.000 2.007 16 L HA -0.050 4.283 4.340 -0.013 0.000 0.205 16 L C 2.797 179.721 176.870 0.090 0.000 1.073 16 L CA 2.158 57.038 54.840 0.067 0.000 0.744 16 L CB -0.673 41.413 42.059 0.045 0.000 0.898 16 L HN 0.297 nan 8.230 nan 0.000 0.435 17 M N 0.376 120.047 119.600 0.117 0.000 2.106 17 M HA -0.283 4.189 4.480 -0.013 0.000 0.259 17 M C 2.026 178.454 176.300 0.213 0.000 1.068 17 M CA 2.062 57.473 55.300 0.185 0.000 1.100 17 M CB -0.433 32.298 32.600 0.220 0.000 1.351 17 M HN 0.281 nan 8.290 nan 0.000 0.404 18 E N -0.302 120.002 120.200 0.174 0.000 2.085 18 E HA -0.198 4.145 4.350 -0.013 0.000 0.194 18 E C 1.839 178.480 176.600 0.068 0.000 0.994 18 E CA 2.234 58.723 56.400 0.148 0.000 0.801 18 E CB -0.211 29.651 29.700 0.270 0.000 0.743 18 E HN 0.757 nan 8.360 nan 0.000 0.453 19 T N -1.235 113.371 114.554 0.088 0.000 2.951 19 T HA 0.030 4.372 4.350 -0.013 0.000 0.268 19 T C 2.031 176.745 174.700 0.023 0.000 1.073 19 T CA 0.811 62.945 62.100 0.056 0.000 1.134 19 T CB -0.096 68.805 68.868 0.054 0.000 0.884 19 T HN 0.149 nan 8.240 nan 0.000 0.479 20 A N 0.800 123.646 122.820 0.044 0.000 1.902 20 A HA 0.135 4.447 4.320 -0.013 0.000 0.217 20 A C 2.018 179.563 177.584 -0.065 0.000 1.181 20 A CA 1.069 53.110 52.037 0.006 0.000 0.623 20 A CB -1.131 17.892 19.000 0.038 0.000 0.818 20 A HN 0.520 nan 8.150 nan 0.000 0.443 21 F N -0.438 119.337 119.950 -0.291 0.000 2.146 21 F HA -0.102 4.417 4.527 -0.012 0.000 0.298 21 F C 2.670 178.221 175.800 -0.415 0.000 1.096 21 F CA 1.557 59.266 58.000 -0.486 0.000 1.275 21 F CB -0.088 38.218 39.000 -1.157 0.000 1.008 21 F HN 0.089 nan 8.300 nan 0.000 0.480 22 R N 0.013 120.408 120.500 -0.175 0.000 2.115 22 R HA -0.149 4.183 4.340 -0.013 0.000 0.230 22 R C 2.148 178.449 176.300 0.001 0.000 1.111 22 R CA 1.164 57.254 56.100 -0.017 0.000 0.976 22 R CB -0.242 30.105 30.300 0.078 0.000 0.870 22 R HN 0.195 nan 8.270 nan 0.000 0.445 23 K N 0.457 120.843 120.400 -0.023 0.000 2.097 23 K HA -0.058 4.254 4.320 -0.013 0.000 0.205 23 K C 1.981 178.560 176.600 -0.035 0.000 1.050 23 K CA 1.096 57.371 56.287 -0.020 0.000 0.938 23 K CB -0.002 32.483 32.500 -0.025 0.000 0.718 23 K HN 0.120 nan 8.250 nan 0.000 0.442 24 A N 0.568 123.345 122.820 -0.071 0.000 1.908 24 A HA -0.139 4.173 4.320 -0.013 0.000 0.218 24 A C 2.191 179.758 177.584 -0.028 0.000 1.181 24 A CA 1.776 53.765 52.037 -0.080 0.000 0.627 24 A CB -0.681 18.225 19.000 -0.156 0.000 0.818 24 A HN 0.156 nan 8.150 nan 0.000 0.445 25 V N 0.191 120.107 119.914 0.003 0.000 2.307 25 V HA -0.250 3.863 4.120 -0.013 0.000 0.245 25 V C 2.532 178.649 176.094 0.037 0.000 1.045 25 V CA 2.301 64.629 62.300 0.047 0.000 1.024 25 V CB -0.665 31.216 31.823 0.096 0.000 0.651 25 V HN 0.650 nan 8.190 nan 0.000 0.449 26 K N 0.806 121.224 120.400 0.030 0.000 2.097 26 K HA -0.159 4.153 4.320 -0.013 0.000 0.206 26 K C 1.987 178.595 176.600 0.014 0.000 1.049 26 K CA 1.795 58.097 56.287 0.026 0.000 0.933 26 K CB -0.153 32.361 32.500 0.024 0.000 0.717 26 K HN 0.630 nan 8.250 nan 0.000 0.442 27 S N -0.045 115.656 115.700 0.002 0.000 2.634 27 S HA 0.157 4.620 4.470 -0.013 0.000 0.221 27 S C 0.188 174.785 174.600 -0.005 0.000 0.952 27 S CA -0.219 57.978 58.200 -0.005 0.000 0.930 27 S CB 0.218 63.407 63.200 -0.018 0.000 0.780 27 S HN 0.289 nan 8.310 nan 0.000 0.498 28 R N 0.562 121.065 120.500 0.005 0.000 3.770 28 R HA -0.167 4.165 4.340 -0.013 0.000 0.305 28 R C 1.015 177.313 176.300 -0.004 0.000 1.184 28 R CA 1.099 57.205 56.100 0.009 0.000 0.823 28 R CB -2.696 27.611 30.300 0.012 0.000 1.285 28 R HN 0.671 nan 8.270 nan 0.000 0.499 29 Q N -0.367 119.421 119.800 -0.019 0.000 2.062 29 Q HA 0.093 4.426 4.340 -0.013 0.000 0.196 29 Q C 1.201 177.181 176.000 -0.033 0.000 0.967 29 Q CA 1.641 57.418 55.803 -0.043 0.000 0.832 29 Q CB 0.171 28.865 28.738 -0.072 0.000 0.899 29 Q HN 0.664 nan 8.270 nan 0.000 0.442 30 I N -4.288 116.282 120.570 0.000 0.000 3.002 30 I HA 0.360 4.522 4.170 -0.013 0.000 0.310 30 I C -2.425 173.746 176.117 0.091 0.000 1.087 30 I CA -2.628 58.705 61.300 0.055 0.000 1.017 30 I CB 1.874 39.946 38.000 0.119 0.000 1.226 30 I HN -0.240 nan 8.210 nan 0.000 0.443 31 P HA 0.252 nan 4.420 nan 0.000 0.216 31 P C 0.436 177.822 177.300 0.143 0.000 1.156 31 P CA 0.651 63.826 63.100 0.125 0.000 0.855 31 P CB 0.230 32.010 31.700 0.134 0.000 0.786 32 G N -1.926 106.984 108.800 0.183 0.000 2.548 32 G HA2 0.630 4.582 3.960 -0.013 0.000 0.301 32 G HA3 0.630 4.582 3.960 -0.013 0.000 0.301 32 G C -2.105 172.893 174.900 0.163 0.000 1.349 32 G CA -0.041 45.169 45.100 0.182 0.000 0.792 32 G HN 0.196 nan 8.290 nan 0.000 0.481 33 A N -1.048 121.842 122.820 0.116 0.000 2.565 33 A HA 0.679 4.991 4.320 -0.013 0.000 0.298 33 A C -1.394 176.166 177.584 -0.040 0.000 1.062 33 A CA -0.386 51.575 52.037 -0.126 0.000 0.723 33 A CB 1.430 20.312 19.000 -0.196 0.000 1.282 33 A HN 1.608 nan 8.150 nan 0.000 0.400 34 V N 3.262 123.086 119.914 -0.149 0.000 2.483 34 V HA 0.615 4.727 4.120 -0.013 0.000 0.295 34 V C -0.503 175.467 176.094 -0.206 0.000 1.035 34 V CA -0.553 61.643 62.300 -0.174 0.000 0.896 34 V CB 1.570 33.288 31.823 -0.176 0.000 0.986 34 V HN 0.712 nan 8.190 nan 0.000 0.447 35 I N 5.641 126.025 120.570 -0.310 0.000 2.497 35 I HA 0.526 4.688 4.170 -0.013 0.000 0.284 35 I C -0.573 175.379 176.117 -0.274 0.000 1.060 35 I CA -0.235 60.776 61.300 -0.482 0.000 1.071 35 I CB 1.744 39.287 38.000 -0.762 0.000 1.216 35 I HN 0.600 nan 8.210 nan 0.000 0.442 36 M N 5.418 125.007 119.600 -0.018 0.000 2.457 36 M HA 0.794 5.267 4.480 -0.013 0.000 0.300 36 M C -0.587 175.970 176.300 0.427 0.000 1.141 36 M CA -0.603 54.796 55.300 0.164 0.000 0.901 36 M CB 3.041 35.693 32.600 0.087 0.000 1.687 36 M HN 0.565 nan 8.290 nan 0.000 0.449 37 A N 2.296 125.351 122.820 0.392 0.000 2.427 37 A HA 0.931 5.244 4.320 -0.013 0.000 0.298 37 A C -1.215 176.419 177.584 0.083 0.000 1.036 37 A CA -0.696 51.503 52.037 0.271 0.000 0.701 37 A CB 1.454 20.606 19.000 0.252 0.000 1.250 37 A HN 0.786 nan 8.150 nan 0.000 0.412 38 R N 0.840 121.331 120.500 -0.015 0.000 2.803 38 R HA 0.632 4.964 4.340 -0.013 0.000 0.276 38 R C -0.920 175.321 176.300 -0.098 0.000 0.978 38 R CA -0.579 55.450 56.100 -0.118 0.000 0.939 38 R CB 1.399 31.502 30.300 -0.328 0.000 1.179 38 R HN 0.800 nan 8.270 nan 0.000 0.472 39 D N 0.019 120.387 120.400 -0.054 0.000 2.387 39 D HA 0.382 5.014 4.640 -0.013 0.000 0.255 39 D C 0.248 176.596 176.300 0.080 0.000 1.081 39 D CA -0.244 53.716 54.000 -0.066 0.000 0.994 39 D CB 1.863 42.669 40.800 0.010 0.000 1.127 39 D HN 0.485 nan 8.370 nan 0.000 0.513 40 A N 0.406 123.244 122.820 0.030 0.000 2.123 40 A HA 0.012 4.324 4.320 -0.013 0.000 0.214 40 A C 1.326 178.935 177.584 0.042 0.000 1.152 40 A CA 0.558 52.615 52.037 0.032 0.000 0.728 40 A CB 0.086 19.086 19.000 0.001 0.000 0.814 40 A HN 0.334 nan 8.150 nan 0.000 0.464 41 S N -0.878 114.868 115.700 0.076 0.000 2.552 41 S HA 0.416 4.878 4.470 -0.013 0.000 0.246 41 S C 1.463 176.117 174.600 0.091 0.000 1.019 41 S CA 0.410 58.653 58.200 0.072 0.000 1.045 41 S CB -0.020 63.230 63.200 0.083 0.000 0.784 41 S HN 1.272 nan 8.310 nan 0.000 0.453 42 G N 3.529 112.411 108.800 0.135 0.000 2.746 42 G HA2 -0.426 3.526 3.960 -0.013 0.000 0.236 42 G HA3 -0.426 3.526 3.960 -0.013 0.000 0.236 42 G C 0.703 175.683 174.900 0.132 0.000 1.172 42 G CA 0.651 45.855 45.100 0.173 0.000 0.736 42 G HN 0.733 nan 8.290 nan 0.000 0.519 43 N N 0.635 119.396 118.700 0.102 0.000 2.410 43 N HA 0.416 5.148 4.740 -0.013 0.000 0.231 43 N C 0.045 175.609 175.510 0.090 0.000 1.172 43 N CA 0.161 53.261 53.050 0.083 0.000 0.849 43 N CB 0.347 38.877 38.487 0.072 0.000 1.116 43 N HN 0.640 nan 8.380 nan 0.000 0.485 44 L N 0.497 121.766 121.223 0.076 0.000 2.316 44 L HA 0.505 4.837 4.340 -0.013 0.000 0.280 44 L C -0.769 176.115 176.870 0.024 0.000 1.006 44 L CA -0.346 54.533 54.840 0.064 0.000 0.836 44 L CB 1.387 43.462 42.059 0.028 0.000 1.221 44 L HN 0.059 nan 8.230 nan 0.000 0.418 45 N N 3.557 122.288 118.700 0.052 0.000 2.696 45 N HA 0.122 4.855 4.740 -0.013 0.000 0.308 45 N C -1.638 173.910 175.510 0.063 0.000 1.915 45 N CA -0.377 52.683 53.050 0.017 0.000 0.906 45 N CB 0.032 38.517 38.487 -0.002 0.000 1.284 45 N HN 0.511 nan 8.380 nan 0.000 0.488 46 Y N 1.375 121.665 120.300 -0.017 0.000 2.436 46 Y HA 0.436 4.978 4.550 -0.013 0.000 0.343 46 Y C -0.172 175.719 175.900 -0.015 0.000 1.008 46 Y CA 0.097 58.200 58.100 0.006 0.000 1.241 46 Y CB 0.752 39.247 38.460 0.058 0.000 1.153 46 Y HN 0.171 nan 8.280 nan 0.000 0.521 47 T N 7.919 122.159 114.554 -0.524 0.000 3.335 47 T HA 0.524 4.866 4.350 -0.013 0.000 0.321 47 T C -1.672 172.677 174.700 -0.586 0.000 0.960 47 T CA -0.912 60.913 62.100 -0.457 0.000 1.034 47 T CB -0.015 68.708 68.868 -0.243 0.000 1.040 47 T HN 0.613 nan 8.240 nan 0.000 0.454 48 R N 3.274 123.365 120.500 -0.682 0.000 2.575 48 R HA 0.624 4.956 4.340 -0.013 0.000 0.293 48 R C -0.710 175.106 176.300 -0.806 0.000 0.983 48 R CA -0.571 55.086 56.100 -0.738 0.000 0.887 48 R CB 0.750 30.589 30.300 -0.768 0.000 1.184 48 R HN 0.651 nan 8.270 nan 0.000 0.445 49 C N 2.144 120.952 119.300 -0.820 0.000 2.358 49 C HA 0.792 5.244 4.460 -0.013 0.000 0.354 49 C C -0.498 173.891 174.990 -1.001 0.000 1.183 49 C CA -0.484 58.131 59.018 -0.671 0.000 2.150 49 C CB 0.064 27.587 27.740 -0.363 0.000 2.361 49 C HN 0.696 nan 8.230 nan 0.000 0.535 50 F N 0.328 120.241 119.950 -0.061 0.000 2.596 50 F HA 0.646 5.167 4.527 -0.011 0.000 0.311 50 F C 0.658 176.473 175.800 0.026 0.000 1.116 50 F CA 0.562 58.566 58.000 0.008 0.000 0.957 50 F CB 1.131 40.184 39.000 0.089 0.000 1.250 50 F HN 1.091 nan 8.300 nan 0.000 0.444 51 G N 1.106 110.031 108.800 0.208 0.000 2.598 51 G HA2 0.260 4.212 3.960 -0.013 0.000 0.244 51 G HA3 0.260 4.212 3.960 -0.013 0.000 0.244 51 G C -0.756 174.200 174.900 0.093 0.000 1.302 51 G CA -0.271 44.916 45.100 0.145 0.000 0.903 51 G HN 1.406 nan 8.290 nan 0.000 0.575 52 A N -0.545 122.331 122.820 0.092 0.000 2.288 52 A HA 0.815 5.127 4.320 -0.013 0.000 0.328 52 A C 1.314 178.949 177.584 0.085 0.000 1.123 52 A CA 0.630 52.711 52.037 0.075 0.000 0.861 52 A CB 1.071 20.115 19.000 0.072 0.000 1.272 52 A HN 1.615 nan 8.150 nan 0.000 0.490 53 R N -0.457 120.089 120.500 0.077 0.000 2.334 53 R HA 0.153 4.485 4.340 -0.013 0.000 0.216 53 R C -0.009 176.361 176.300 0.117 0.000 0.905 53 R CA 0.937 57.092 56.100 0.091 0.000 1.064 53 R CB -0.352 29.990 30.300 0.070 0.000 1.046 53 R HN 0.774 nan 8.270 nan 0.000 0.508 54 T N -3.824 110.800 114.554 0.117 0.000 2.711 54 T HA 0.277 4.619 4.350 -0.013 0.000 0.302 54 T C 0.397 175.177 174.700 0.133 0.000 1.373 54 T CA -0.325 61.864 62.100 0.149 0.000 1.000 54 T CB 1.571 70.535 68.868 0.160 0.000 1.483 54 T HN 0.022 nan 8.240 nan 0.000 0.499 55 V N -2.134 117.877 119.914 0.161 0.000 3.528 55 V HA 0.522 4.634 4.120 -0.013 0.000 0.294 55 V C 0.659 176.805 176.094 0.087 0.000 1.404 55 V CA -0.057 62.316 62.300 0.121 0.000 1.065 55 V CB -0.510 31.389 31.823 0.127 0.000 0.904 55 V HN 0.937 nan 8.190 nan 0.000 0.435 56 R N 2.130 122.676 120.500 0.077 0.000 2.265 56 R HA 0.461 4.793 4.340 -0.013 0.000 0.314 56 R C 0.060 176.344 176.300 -0.027 0.000 1.053 56 R CA -0.436 55.635 56.100 -0.048 0.000 0.931 56 R CB 0.669 30.825 30.300 -0.239 0.000 1.024 56 R HN 0.463 nan 8.270 nan 0.000 0.457 57 R N 2.975 123.454 120.500 -0.035 0.000 2.390 57 R HA 0.074 4.406 4.340 -0.013 0.000 0.291 57 R C -0.044 176.239 176.300 -0.028 0.000 1.070 57 R CA -0.568 55.521 56.100 -0.018 0.000 1.014 57 R CB 0.591 30.883 30.300 -0.013 0.000 1.007 57 R HN 0.768 nan 8.270 nan 0.000 0.466 58 D N 1.490 121.882 120.400 -0.014 0.000 2.356 58 D HA -0.116 4.516 4.640 -0.013 0.000 0.258 58 D C 1.071 177.361 176.300 -0.017 0.000 1.279 58 D CA -0.279 53.712 54.000 -0.015 0.000 1.016 58 D CB 0.344 41.141 40.800 -0.004 0.000 1.107 58 D HN 0.567 nan 8.370 nan 0.000 0.544 59 E N -0.049 120.143 120.200 -0.014 0.000 2.204 59 E HA -0.245 4.098 4.350 -0.013 0.000 0.195 59 E C 0.573 177.167 176.600 -0.010 0.000 0.990 59 E CA 1.097 57.489 56.400 -0.013 0.000 0.821 59 E CB -0.813 28.881 29.700 -0.011 0.000 0.750 59 E HN 0.548 nan 8.360 nan 0.000 0.477 60 N N 1.290 119.985 118.700 -0.007 0.000 2.398 60 N HA 0.030 4.762 4.740 -0.013 0.000 0.188 60 N C -0.082 175.426 175.510 -0.004 0.000 1.122 60 N CA 0.357 53.405 53.050 -0.005 0.000 0.866 60 N CB 0.028 38.513 38.487 -0.003 0.000 0.970 60 N HN 0.261 nan 8.380 nan 0.000 0.462 61 N N -0.137 118.559 118.700 -0.006 0.000 2.782 61 N HA -0.186 4.546 4.740 -0.013 0.000 0.251 61 N C -0.972 174.538 175.510 -0.000 0.000 1.101 61 N CA 0.207 53.254 53.050 -0.005 0.000 0.764 61 N CB -0.280 38.205 38.487 -0.004 0.000 1.122 61 N HN 0.254 nan 8.380 nan 0.000 0.561 62 Q N 0.350 120.151 119.800 0.002 0.000 2.194 62 Q HA 0.506 4.839 4.340 -0.013 0.000 0.245 62 Q C 0.133 176.140 176.000 0.011 0.000 0.993 62 Q CA -0.294 55.513 55.803 0.007 0.000 0.930 62 Q CB 1.100 29.842 28.738 0.006 0.000 1.238 62 Q HN 0.266 nan 8.270 nan 0.000 0.486 63 L N 3.040 124.274 121.223 0.018 0.000 2.295 63 L HA 0.343 4.676 4.340 -0.013 0.000 0.281 63 L C -2.087 174.799 176.870 0.027 0.000 1.018 63 L CA -1.862 52.994 54.840 0.027 0.000 0.841 63 L CB 1.458 43.540 42.059 0.037 0.000 1.218 63 L HN 0.258 nan 8.230 nan 0.000 0.424 64 P HA 0.164 nan 4.420 nan 0.000 0.268 64 P C -2.613 174.701 177.300 0.024 0.000 1.205 64 P CA -1.140 61.972 63.100 0.020 0.000 0.771 64 P CB -0.010 31.701 31.700 0.019 0.000 0.858 65 P HA 0.194 nan 4.420 nan 0.000 0.277 65 P C -0.065 177.237 177.300 0.003 0.000 1.240 65 P CA -0.300 62.805 63.100 0.009 0.000 0.798 65 P CB 0.948 32.642 31.700 -0.009 0.000 0.979 66 L N 2.838 124.065 121.223 0.006 0.000 2.410 66 L HA 0.125 4.457 4.340 -0.013 0.000 0.273 66 L C 0.924 177.755 176.870 -0.065 0.000 1.152 66 L CA 0.360 55.191 54.840 -0.014 0.000 0.855 66 L CB 0.209 42.273 42.059 0.007 0.000 1.129 66 L HN 0.525 nan 8.230 nan 0.000 0.463 67 Q N 1.938 121.686 119.800 -0.087 0.000 2.605 67 Q HA 0.289 4.621 4.340 -0.013 0.000 0.296 67 Q C 0.645 176.555 176.000 -0.150 0.000 1.056 67 Q CA -0.827 54.904 55.803 -0.121 0.000 0.778 67 Q CB 1.583 30.264 28.738 -0.096 0.000 1.497 67 Q HN 0.423 nan 8.270 nan 0.000 0.443 68 V N -2.194 117.625 119.914 -0.159 0.000 2.490 68 V HA -0.200 3.913 4.120 -0.013 0.000 0.250 68 V C 1.017 177.018 176.094 -0.154 0.000 1.061 68 V CA 2.140 64.338 62.300 -0.171 0.000 1.064 68 V CB -0.913 30.822 31.823 -0.148 0.000 0.670 68 V HN 0.926 nan 8.190 nan 0.000 0.461 69 D N -0.746 119.585 120.400 -0.115 0.000 2.368 69 D HA 0.056 4.688 4.640 -0.013 0.000 0.218 69 D C 0.623 176.878 176.300 -0.076 0.000 1.112 69 D CA 0.002 53.950 54.000 -0.086 0.000 0.834 69 D CB -0.528 40.236 40.800 -0.059 0.000 0.953 69 D HN 0.409 nan 8.370 nan 0.000 0.505 70 T N 3.570 118.067 114.554 -0.094 0.000 2.784 70 T HA 0.187 4.529 4.350 -0.013 0.000 0.291 70 T C -2.441 172.229 174.700 -0.049 0.000 0.942 70 T CA -0.753 61.310 62.100 -0.061 0.000 1.161 70 T CB 0.976 69.810 68.868 -0.056 0.000 0.885 70 T HN 0.076 nan 8.240 nan 0.000 0.534 71 P HA 0.246 nan 4.420 nan 0.000 0.265 71 P C -0.707 176.688 177.300 0.158 0.000 1.193 71 P CA -0.322 62.823 63.100 0.076 0.000 0.765 71 P CB 0.370 32.114 31.700 0.072 0.000 0.823 72 C N 2.851 122.298 119.300 0.245 0.000 2.994 72 C HA 0.452 4.904 4.460 -0.013 0.000 0.305 72 C C 0.232 175.402 174.990 0.301 0.000 1.251 72 C CA -0.698 58.511 59.018 0.319 0.000 1.478 72 C CB 2.127 30.058 27.740 0.318 0.000 1.922 72 C HN 0.566 nan 8.230 nan 0.000 0.472 73 R N 1.861 122.447 120.500 0.144 0.000 2.296 73 R HA 0.265 4.598 4.340 -0.013 0.000 0.323 73 R C 0.615 176.807 176.300 -0.180 0.000 1.067 73 R CA -0.077 55.781 56.100 -0.403 0.000 0.946 73 R CB 0.199 30.360 30.300 -0.231 0.000 0.991 73 R HN 0.791 nan 8.270 nan 0.000 0.448 74 L N 4.378 125.452 121.223 -0.247 0.000 2.131 74 L HA 0.001 4.333 4.340 -0.013 0.000 0.206 74 L C 1.649 178.450 176.870 -0.115 0.000 1.087 74 L CA 1.099 55.858 54.840 -0.134 0.000 0.767 74 L CB -0.743 41.267 42.059 -0.082 0.000 0.917 74 L HN 1.030 nan 8.230 nan 0.000 0.441 75 A N 0.138 122.877 122.820 -0.135 0.000 5.479 75 A HA -0.423 3.889 4.320 -0.013 0.000 0.301 75 A C 1.630 179.240 177.584 0.043 0.000 1.961 75 A CA 1.481 53.488 52.037 -0.049 0.000 0.716 75 A CB -1.912 17.066 19.000 -0.036 0.000 1.266 75 A HN 0.285 nan 8.150 nan 0.000 0.372 76 S N 0.000 115.753 115.700 0.088 0.000 2.595 76 S HA 0.184 4.646 4.470 -0.013 0.000 0.235 76 S C 1.667 176.454 174.600 0.311 0.000 0.974 76 S CA 1.445 59.775 58.200 0.217 0.000 0.942 76 S CB -0.944 62.413 63.200 0.261 0.000 0.766 76 S HN 1.986 nan 8.310 nan 0.000 0.536 77 A N 0.158 123.109 122.820 0.218 0.000 2.168 77 A HA 0.054 4.366 4.320 -0.013 0.000 0.215 77 A C 2.037 179.824 177.584 0.338 0.000 1.152 77 A CA 1.356 53.577 52.037 0.306 0.000 0.716 77 A CB -0.828 18.175 19.000 0.005 0.000 0.794 77 A HN 0.541 nan 8.150 nan 0.000 0.465 78 T N 0.158 114.851 114.554 0.231 0.000 3.007 78 T HA -0.078 4.264 4.350 -0.013 0.000 0.270 78 T C 1.753 176.598 174.700 0.242 0.000 1.107 78 T CA 1.307 63.530 62.100 0.205 0.000 1.118 78 T CB -0.101 68.849 68.868 0.137 0.000 0.889 78 T HN 0.557 nan 8.240 nan 0.000 0.506 79 K N 0.793 121.368 120.400 0.292 0.000 2.057 79 K HA -0.036 4.276 4.320 -0.013 0.000 0.207 79 K C 2.183 178.919 176.600 0.227 0.000 1.049 79 K CA 0.908 57.357 56.287 0.271 0.000 0.931 79 K CB -0.473 32.222 32.500 0.324 0.000 0.714 79 K HN 0.186 nan 8.250 nan 0.000 0.440 80 L N 1.879 123.262 121.223 0.266 0.000 2.043 80 L HA -0.206 4.126 4.340 -0.013 0.000 0.212 80 L C 1.951 178.847 176.870 0.042 0.000 1.075 80 L CA 1.612 56.529 54.840 0.128 0.000 0.752 80 L CB -0.392 41.652 42.059 -0.025 0.000 0.891 80 L HN 0.137 nan 8.230 nan 0.000 0.432 81 L N -1.592 119.676 121.223 0.075 0.000 2.027 81 L HA -0.191 4.141 4.340 -0.013 0.000 0.206 81 L C 2.349 179.285 176.870 0.110 0.000 1.074 81 L CA 1.748 56.625 54.840 0.062 0.000 0.745 81 L CB -1.261 40.851 42.059 0.087 0.000 0.898 81 L HN 0.255 nan 8.230 nan 0.000 0.433 82 T N -1.042 113.600 114.554 0.145 0.000 2.788 82 T HA -0.155 4.187 4.350 -0.013 0.000 0.268 82 T C 1.913 176.665 174.700 0.087 0.000 1.044 82 T CA 1.815 63.997 62.100 0.137 0.000 1.139 82 T CB -0.297 68.665 68.868 0.156 0.000 0.867 82 T HN 0.359 nan 8.240 nan 0.000 0.454 83 T N 2.646 117.250 114.554 0.083 0.000 2.720 83 T HA -0.072 4.270 4.350 -0.013 0.000 0.268 83 T C 1.893 176.619 174.700 0.044 0.000 1.037 83 T CA 0.836 62.971 62.100 0.057 0.000 1.144 83 T CB -0.298 68.608 68.868 0.063 0.000 0.864 83 T HN 0.213 nan 8.240 nan 0.000 0.444 84 I N 1.178 121.774 120.570 0.044 0.000 2.226 84 I HA -0.101 4.061 4.170 -0.013 0.000 0.245 84 I C 2.399 178.569 176.117 0.087 0.000 1.100 84 I CA 1.405 62.733 61.300 0.046 0.000 1.374 84 I CB -1.148 36.867 38.000 0.025 0.000 1.057 84 I HN 0.342 nan 8.210 nan 0.000 0.413 85 M N 0.460 120.130 119.600 0.117 0.000 2.080 85 M HA -0.198 4.274 4.480 -0.013 0.000 0.260 85 M C 2.503 178.813 176.300 0.016 0.000 1.068 85 M CA 2.212 57.597 55.300 0.142 0.000 1.109 85 M CB -0.564 32.072 32.600 0.060 0.000 1.342 85 M HN 0.247 nan 8.290 nan 0.000 0.405 86 A N 0.523 123.339 122.820 -0.005 0.000 1.908 86 A HA -0.150 4.162 4.320 -0.013 0.000 0.218 86 A C 2.106 179.695 177.584 0.008 0.000 1.181 86 A CA 1.577 53.604 52.037 -0.018 0.000 0.627 86 A CB -1.017 17.981 19.000 -0.004 0.000 0.818 86 A HN 0.483 nan 8.150 nan 0.000 0.445 87 L N -1.088 120.152 121.223 0.028 0.000 2.217 87 L HA -0.188 4.144 4.340 -0.013 0.000 0.211 87 L C 2.794 179.693 176.870 0.050 0.000 1.107 87 L CA 1.075 55.935 54.840 0.033 0.000 0.783 87 L CB -0.485 41.594 42.059 0.034 0.000 0.919 87 L HN 0.492 nan 8.230 nan 0.000 0.442 88 Q N -0.918 118.930 119.800 0.081 0.000 2.119 88 Q HA -0.198 4.134 4.340 -0.013 0.000 0.201 88 Q C 2.471 178.536 176.000 0.107 0.000 0.972 88 Q CA 1.643 57.515 55.803 0.115 0.000 0.847 88 Q CB -0.178 28.686 28.738 0.210 0.000 0.903 88 Q HN 0.574 nan 8.270 nan 0.000 0.433 89 C N 0.339 119.686 119.300 0.079 0.000 2.435 89 C HA -0.059 4.393 4.460 -0.013 0.000 0.279 89 C C 2.580 177.588 174.990 0.030 0.000 1.321 89 C CA 0.327 59.373 59.018 0.045 0.000 1.752 89 C CB -0.701 27.030 27.740 -0.015 0.000 1.959 89 C HN 0.580 nan 8.230 nan 0.000 0.500 90 M N 1.219 120.833 119.600 0.023 0.000 2.175 90 M HA -0.111 4.361 4.480 -0.013 0.000 0.264 90 M C 2.077 178.390 176.300 0.021 0.000 1.063 90 M CA 1.733 57.043 55.300 0.016 0.000 1.119 90 M CB -0.818 31.789 32.600 0.011 0.000 1.377 90 M HN 0.455 nan 8.290 nan 0.000 0.415 91 E N -0.074 120.144 120.200 0.030 0.000 2.110 91 E HA -0.194 4.148 4.350 -0.013 0.000 0.193 91 E C 1.619 178.236 176.600 0.028 0.000 0.988 91 E CA 1.056 57.473 56.400 0.029 0.000 0.804 91 E CB -0.085 29.636 29.700 0.035 0.000 0.745 91 E HN 0.562 nan 8.360 nan 0.000 0.458 92 R N -0.544 119.977 120.500 0.036 0.000 2.320 92 R HA 0.100 4.432 4.340 -0.013 0.000 0.211 92 R C 1.022 177.337 176.300 0.026 0.000 0.931 92 R CA 0.449 56.570 56.100 0.035 0.000 1.071 92 R CB 0.560 30.891 30.300 0.052 0.000 1.025 92 R HN 0.230 nan 8.270 nan 0.000 0.495 93 G N 0.931 109.743 108.800 0.020 0.000 2.162 93 G HA2 -0.291 3.661 3.960 -0.013 0.000 0.260 93 G HA3 -0.291 3.661 3.960 -0.013 0.000 0.260 93 G C 0.706 175.612 174.900 0.011 0.000 0.976 93 G CA 0.109 45.217 45.100 0.013 0.000 0.655 93 G HN 0.313 nan 8.290 nan 0.000 0.533 94 L N -0.494 120.738 121.223 0.014 0.000 2.291 94 L HA 0.282 4.614 4.340 -0.013 0.000 0.214 94 L C 1.273 178.143 176.870 0.000 0.000 1.120 94 L CA 1.400 56.245 54.840 0.009 0.000 0.799 94 L CB -0.148 41.919 42.059 0.013 0.000 0.925 94 L HN 0.606 nan 8.230 nan 0.000 0.446 95 V N -5.657 114.256 119.914 -0.001 0.000 3.077 95 V HA 0.491 4.603 4.120 -0.013 0.000 0.299 95 V C -1.505 174.584 176.094 -0.009 0.000 1.276 95 V CA -1.195 61.100 62.300 -0.008 0.000 0.993 95 V CB 2.400 34.215 31.823 -0.013 0.000 1.076 95 V HN -0.203 nan 8.190 nan 0.000 0.434 96 D N 1.195 121.587 120.400 -0.014 0.000 2.217 96 D HA 0.568 5.201 4.640 -0.013 0.000 0.248 96 D C 0.931 177.214 176.300 -0.027 0.000 1.008 96 D CA -0.542 53.447 54.000 -0.017 0.000 0.914 96 D CB 2.208 42.998 40.800 -0.017 0.000 1.182 96 D HN 0.623 nan 8.370 nan 0.000 0.451 97 L N 1.467 122.672 121.223 -0.031 0.000 2.083 97 L HA -0.139 4.193 4.340 -0.013 0.000 0.209 97 L C 0.922 177.747 176.870 -0.074 0.000 1.083 97 L CA 1.273 56.084 54.840 -0.048 0.000 0.752 97 L CB -0.051 41.982 42.059 -0.045 0.000 0.899 97 L HN 0.378 nan 8.230 nan 0.000 0.433 98 D N -1.148 119.213 120.400 -0.065 0.000 2.342 98 D HA 0.003 4.635 4.640 -0.013 0.000 0.221 98 D C 0.443 176.714 176.300 -0.049 0.000 1.101 98 D CA 0.034 53.990 54.000 -0.074 0.000 0.837 98 D CB 0.117 40.880 40.800 -0.062 0.000 0.938 98 D HN 0.223 nan 8.370 nan 0.000 0.508 99 E N 1.018 121.193 120.200 -0.041 0.000 2.344 99 E HA 0.071 4.414 4.350 -0.013 0.000 0.270 99 E C -0.250 176.330 176.600 -0.033 0.000 1.021 99 E CA -0.172 56.209 56.400 -0.032 0.000 0.887 99 E CB 0.578 30.262 29.700 -0.027 0.000 0.997 99 E HN -0.047 nan 8.360 nan 0.000 0.429 100 T N 3.091 117.627 114.554 -0.030 0.000 2.937 100 T HA -0.071 4.271 4.350 -0.013 0.000 0.316 100 T C 0.964 175.636 174.700 -0.046 0.000 1.079 100 T CA -0.328 61.751 62.100 -0.035 0.000 1.131 100 T CB 1.218 70.063 68.868 -0.039 0.000 1.000 100 T HN 0.430 nan 8.240 nan 0.000 0.549 101 V N 2.088 121.964 119.914 -0.063 0.000 3.461 101 V HA -0.044 4.069 4.120 -0.013 0.000 0.267 101 V C 1.807 177.851 176.094 -0.083 0.000 1.186 101 V CA 1.132 63.386 62.300 -0.077 0.000 1.154 101 V CB -0.520 31.235 31.823 -0.114 0.000 0.802 101 V HN 0.952 nan 8.190 nan 0.000 0.474 102 D N -0.237 120.114 120.400 -0.082 0.000 2.378 102 D HA -0.197 4.435 4.640 -0.013 0.000 0.227 102 D C 1.910 178.179 176.300 -0.051 0.000 1.012 102 D CA 0.531 54.483 54.000 -0.079 0.000 0.905 102 D CB -0.257 40.496 40.800 -0.078 0.000 0.895 102 D HN 0.482 nan 8.370 nan 0.000 0.532 103 R N -0.090 120.386 120.500 -0.040 0.000 2.057 103 R HA 0.038 4.370 4.340 -0.013 0.000 0.224 103 R C 1.919 178.209 176.300 -0.017 0.000 1.136 103 R CA 0.191 56.276 56.100 -0.025 0.000 0.968 103 R CB 0.027 30.314 30.300 -0.021 0.000 0.863 103 R HN 0.071 nan 8.270 nan 0.000 0.433 104 L N 0.673 121.887 121.223 -0.015 0.000 2.249 104 L HA 0.133 4.465 4.340 -0.013 0.000 0.207 104 L C 0.888 177.770 176.870 0.020 0.000 1.090 104 L CA 0.973 55.815 54.840 0.003 0.000 0.802 104 L CB -0.113 41.949 42.059 0.004 0.000 0.947 104 L HN 0.242 nan 8.230 nan 0.000 0.453 105 L N 1.712 122.930 121.223 -0.010 0.000 2.679 105 L HA 0.200 4.533 4.340 -0.013 0.000 0.238 105 L C -1.412 175.404 176.870 -0.090 0.000 1.330 105 L CA -0.889 53.940 54.840 -0.017 0.000 0.935 105 L CB 0.799 42.810 42.059 -0.079 0.000 1.243 105 L HN -0.082 nan 8.230 nan 0.000 0.484 106 P HA -0.138 nan 4.420 nan 0.000 0.221 106 P C 0.755 178.014 177.300 -0.067 0.000 1.150 106 P CA 1.064 64.127 63.100 -0.060 0.000 0.800 106 P CB 0.252 31.935 31.700 -0.029 0.000 0.787 107 D N 0.454 120.847 120.400 -0.012 0.000 2.117 107 D HA -0.170 4.462 4.640 -0.013 0.000 0.197 107 D C 2.035 178.291 176.300 -0.072 0.000 0.987 107 D CA 0.759 54.777 54.000 0.031 0.000 0.829 107 D CB -1.326 39.582 40.800 0.181 0.000 0.961 107 D HN 0.081 nan 8.370 nan 0.000 0.460 108 L N 0.724 121.740 121.223 -0.344 0.000 2.017 108 L HA -0.052 4.280 4.340 -0.013 0.000 0.208 108 L C 2.347 178.941 176.870 -0.459 0.000 1.073 108 L CA 1.732 56.084 54.840 -0.814 0.000 0.745 108 L CB -1.116 39.968 42.059 -1.626 0.000 0.894 108 L HN 0.066 nan 8.230 nan 0.000 0.432 109 S N -1.130 114.368 115.700 -0.336 0.000 2.447 109 S HA -0.050 4.413 4.470 -0.013 0.000 0.233 109 S C 1.995 176.488 174.600 -0.180 0.000 1.006 109 S CA 0.891 58.946 58.200 -0.241 0.000 0.957 109 S CB -0.319 62.773 63.200 -0.180 0.000 0.773 109 S HN 0.645 nan 8.310 nan 0.000 0.507 110 A N 1.343 124.071 122.820 -0.154 0.000 2.016 110 A HA 0.257 4.569 4.320 -0.013 0.000 0.217 110 A C 0.992 178.500 177.584 -0.126 0.000 1.162 110 A CA 0.393 52.358 52.037 -0.121 0.000 0.662 110 A CB -0.308 18.634 19.000 -0.097 0.000 0.812 110 A HN 0.467 nan 8.150 nan 0.000 0.450 111 M N 1.548 121.062 119.600 -0.144 0.000 2.290 111 M HA 0.088 4.561 4.480 -0.013 0.000 0.356 111 M C -2.112 174.103 176.300 -0.141 0.000 1.448 111 M CA -1.186 54.037 55.300 -0.128 0.000 0.993 111 M CB -0.552 31.965 32.600 -0.137 0.000 1.934 111 M HN 0.164 nan 8.290 nan 0.000 0.461 112 P HA 0.352 nan 4.420 nan 0.000 0.282 112 P C -0.772 176.430 177.300 -0.164 0.000 1.287 112 P CA -0.581 62.438 63.100 -0.134 0.000 0.792 112 P CB 1.011 32.643 31.700 -0.113 0.000 1.163 113 V N 0.420 120.233 119.914 -0.167 0.000 2.547 113 V HA 0.400 4.512 4.120 -0.013 0.000 0.299 113 V C -0.582 175.389 176.094 -0.206 0.000 1.040 113 V CA -1.103 61.081 62.300 -0.193 0.000 0.913 113 V CB 1.102 32.817 31.823 -0.180 0.000 0.992 113 V HN 0.334 nan 8.190 nan 0.000 0.449 114 L N 4.885 125.958 121.223 -0.251 0.000 2.325 114 L HA 0.418 4.750 4.340 -0.013 0.000 0.284 114 L C 1.122 177.867 176.870 -0.208 0.000 1.089 114 L CA 0.824 55.501 54.840 -0.272 0.000 0.836 114 L CB 0.490 42.343 42.059 -0.344 0.000 1.184 114 L HN 0.985 nan 8.230 nan 0.000 0.444 115 E N 3.107 123.188 120.200 -0.198 0.000 2.042 115 E HA 0.221 4.563 4.350 -0.013 0.000 0.189 115 E C 0.680 177.202 176.600 -0.130 0.000 0.974 115 E CA 0.825 57.141 56.400 -0.141 0.000 0.806 115 E CB 0.256 29.883 29.700 -0.122 0.000 0.769 115 E HN 0.877 nan 8.360 nan 0.000 0.451 116 G N -1.356 107.302 108.800 -0.236 0.000 2.441 116 G HA2 0.310 4.262 3.960 -0.013 0.000 0.225 116 G HA3 0.310 4.262 3.960 -0.013 0.000 0.225 116 G C -1.579 173.018 174.900 -0.506 0.000 1.200 116 G CA -0.753 44.224 45.100 -0.205 0.000 0.947 116 G HN 0.083 nan 8.290 nan 0.000 0.484 117 F N 0.593 120.574 119.950 0.052 0.000 2.613 117 F HA 0.542 5.061 4.527 -0.013 0.000 0.310 117 F C -0.430 175.392 175.800 0.037 0.000 1.085 117 F CA -0.640 57.392 58.000 0.054 0.000 0.945 117 F CB 2.274 41.315 39.000 0.068 0.000 1.298 117 F HN 0.322 nan 8.300 nan 0.000 0.455 118 D N 0.518 121.051 120.400 0.223 0.000 2.414 118 D HA 0.111 4.743 4.640 -0.013 0.000 0.259 118 D C 0.653 177.022 176.300 0.116 0.000 1.269 118 D CA -0.025 54.051 54.000 0.126 0.000 1.028 118 D CB 0.513 41.370 40.800 0.095 0.000 1.093 118 D HN 0.436 nan 8.370 nan 0.000 0.545 119 D N -0.140 120.305 120.400 0.075 0.000 2.123 119 D HA -0.119 4.513 4.640 -0.013 0.000 0.196 119 D C 1.636 177.969 176.300 0.055 0.000 0.992 119 D CA 1.597 55.630 54.000 0.057 0.000 0.833 119 D CB -0.352 40.472 40.800 0.040 0.000 0.954 119 D HN 0.368 nan 8.370 nan 0.000 0.455 120 A N -0.420 122.436 122.820 0.060 0.000 2.167 120 A HA 0.377 4.690 4.320 -0.013 0.000 0.214 120 A C 1.771 179.398 177.584 0.071 0.000 1.151 120 A CA 1.207 53.277 52.037 0.055 0.000 0.735 120 A CB -0.329 18.701 19.000 0.051 0.000 0.802 120 A HN 0.319 nan 8.150 nan 0.000 0.467 121 G N -0.534 108.332 108.800 0.112 0.000 2.140 121 G HA2 -0.189 3.763 3.960 -0.013 0.000 0.211 121 G HA3 -0.189 3.763 3.960 -0.013 0.000 0.211 121 G C -0.477 174.578 174.900 0.259 0.000 1.013 121 G CA -0.033 45.151 45.100 0.139 0.000 0.705 121 G HN 0.464 nan 8.290 nan 0.000 0.508 122 N N 0.623 119.480 118.700 0.262 0.000 2.479 122 N HA 0.615 5.348 4.740 -0.013 0.000 0.285 122 N C 0.526 176.197 175.510 0.269 0.000 1.075 122 N CA 0.415 53.614 53.050 0.248 0.000 0.967 122 N CB 1.607 40.168 38.487 0.125 0.000 1.137 122 N HN 0.700 nan 8.380 nan 0.000 0.472 123 A N 2.306 125.247 122.820 0.201 0.000 2.488 123 A HA 0.171 4.483 4.320 -0.013 0.000 0.249 123 A C 0.375 177.851 177.584 -0.180 0.000 1.083 123 A CA -0.140 51.812 52.037 -0.142 0.000 0.768 123 A CB 0.054 19.010 19.000 -0.073 0.000 1.017 123 A HN 0.556 nan 8.150 nan 0.000 0.496 124 R N 2.330 122.652 120.500 -0.297 0.000 2.280 124 R HA 0.324 4.656 4.340 -0.013 0.000 0.326 124 R C -1.059 175.135 176.300 -0.176 0.000 1.080 124 R CA -0.609 55.382 56.100 -0.182 0.000 1.002 124 R CB 0.393 30.596 30.300 -0.161 0.000 1.136 124 R HN 0.518 nan 8.270 nan 0.000 0.509 125 L N 2.144 123.292 121.223 -0.126 0.000 2.421 125 L HA 0.495 4.827 4.340 -0.013 0.000 0.263 125 L C 0.399 177.208 176.870 -0.103 0.000 1.122 125 L CA -0.068 54.703 54.840 -0.116 0.000 0.804 125 L CB 0.600 42.609 42.059 -0.084 0.000 1.150 125 L HN 0.506 nan 8.230 nan 0.000 0.457 126 R N 0.726 121.162 120.500 -0.107 0.000 2.604 126 R HA 0.212 4.544 4.340 -0.013 0.000 0.261 126 R C -1.185 175.055 176.300 -0.100 0.000 1.080 126 R CA -0.650 55.392 56.100 -0.096 0.000 0.917 126 R CB 1.402 31.642 30.300 -0.100 0.000 1.252 126 R HN 0.749 nan 8.270 nan 0.000 0.456 127 E N 3.273 123.420 120.200 -0.088 0.000 2.344 127 E HA 0.059 4.401 4.350 -0.013 0.000 0.270 127 E C -0.425 176.116 176.600 -0.099 0.000 1.021 127 E CA -0.276 56.070 56.400 -0.091 0.000 0.887 127 E CB 0.835 30.489 29.700 -0.076 0.000 0.997 127 E HN 0.324 nan 8.360 nan 0.000 0.429 128 R N 3.587 124.019 120.500 -0.113 0.000 2.585 128 R HA -0.001 4.331 4.340 -0.013 0.000 0.275 128 R C -0.358 175.878 176.300 -0.107 0.000 1.018 128 R CA 0.339 56.364 56.100 -0.125 0.000 1.072 128 R CB 0.457 30.669 30.300 -0.146 0.000 0.953 128 R HN 0.525 nan 8.270 nan 0.000 0.419 129 R N 2.623 123.059 120.500 -0.107 0.000 2.207 129 R HA 0.329 4.661 4.340 -0.013 0.000 0.334 129 R C 0.030 176.271 176.300 -0.098 0.000 1.013 129 R CA 0.174 56.220 56.100 -0.090 0.000 0.858 129 R CB 1.597 31.850 30.300 -0.079 0.000 1.094 129 R HN 0.978 nan 8.270 nan 0.000 0.457 130 G N 2.425 111.176 108.800 -0.083 0.000 2.781 130 G HA2 -0.200 3.752 3.960 -0.013 0.000 0.683 130 G HA3 -0.200 3.752 3.960 -0.013 0.000 0.683 130 G C -1.051 173.792 174.900 -0.095 0.000 1.390 130 G CA -0.910 44.144 45.100 -0.078 0.000 0.850 130 G HN 0.354 nan 8.290 nan 0.000 0.557 131 K N -0.135 120.222 120.400 -0.070 0.000 2.164 131 K HA 0.575 4.887 4.320 -0.013 0.000 0.258 131 K C 0.711 177.278 176.600 -0.056 0.000 0.951 131 K CA -0.819 55.425 56.287 -0.072 0.000 0.844 131 K CB 1.811 34.284 32.500 -0.045 0.000 1.099 131 K HN 0.501 nan 8.250 nan 0.000 0.435 132 I N 1.988 122.500 120.570 -0.096 0.000 2.575 132 I HA 0.030 4.192 4.170 -0.013 0.000 0.285 132 I C 1.125 177.277 176.117 0.058 0.000 1.085 132 I CA 0.278 61.547 61.300 -0.052 0.000 1.403 132 I CB 0.911 38.805 38.000 -0.176 0.000 1.409 132 I HN 0.651 nan 8.210 nan 0.000 0.557 133 T N 3.282 117.973 114.554 0.228 0.000 2.907 133 T HA 0.311 4.653 4.350 -0.013 0.000 0.290 133 T C 0.797 175.484 174.700 -0.023 0.000 1.066 133 T CA -0.885 61.235 62.100 0.034 0.000 1.012 133 T CB 1.494 70.321 68.868 -0.070 0.000 1.184 133 T HN 0.495 nan 8.240 nan 0.000 0.522 134 L N 0.437 121.627 121.223 -0.056 0.000 2.083 134 L HA -0.011 4.321 4.340 -0.013 0.000 0.209 134 L C 2.791 179.621 176.870 -0.066 0.000 1.083 134 L CA 1.631 56.441 54.840 -0.050 0.000 0.752 134 L CB -0.599 41.436 42.059 -0.040 0.000 0.899 134 L HN 0.877 nan 8.230 nan 0.000 0.433 135 R N -0.890 119.540 120.500 -0.116 0.000 2.091 135 R HA -0.238 4.095 4.340 -0.013 0.000 0.238 135 R C 2.114 178.344 176.300 -0.117 0.000 1.136 135 R CA 2.058 58.079 56.100 -0.132 0.000 0.959 135 R CB -0.373 29.807 30.300 -0.201 0.000 0.856 135 R HN 0.542 nan 8.270 nan 0.000 0.437 136 H N -0.028 119.004 119.070 -0.064 0.000 2.319 136 H HA -0.126 4.423 4.556 -0.013 0.000 0.299 136 H C 2.192 177.428 175.328 -0.153 0.000 1.092 136 H CA 1.828 57.818 56.048 -0.097 0.000 1.302 136 H CB -0.061 29.631 29.762 -0.116 0.000 1.373 136 H HN 0.140 nan 8.280 nan 0.000 0.497 137 L N 0.210 121.414 121.223 -0.032 0.000 1.990 137 L HA -0.242 4.090 4.340 -0.013 0.000 0.213 137 L C 2.229 178.962 176.870 -0.228 0.000 1.072 137 L CA 1.267 56.025 54.840 -0.137 0.000 0.755 137 L CB -0.482 41.531 42.059 -0.077 0.000 0.889 137 L HN 0.306 nan 8.230 nan 0.000 0.432 138 L N -0.620 120.533 121.223 -0.116 0.000 2.275 138 L HA -0.118 4.214 4.340 -0.013 0.000 0.215 138 L C 2.182 179.072 176.870 0.033 0.000 1.119 138 L CA 1.432 56.233 54.840 -0.064 0.000 0.790 138 L CB -0.709 41.358 42.059 0.013 0.000 0.919 138 L HN 0.461 nan 8.230 nan 0.000 0.443 139 T N -5.341 109.224 114.554 0.018 0.000 3.145 139 T HA 0.051 4.393 4.350 -0.013 0.000 0.255 139 T C 0.569 175.206 174.700 -0.105 0.000 1.039 139 T CA -0.434 61.749 62.100 0.138 0.000 0.928 139 T CB -0.263 68.731 68.868 0.210 0.000 1.029 139 T HN 0.291 nan 8.240 nan 0.000 0.554 140 H N 0.796 119.679 119.070 -0.312 0.000 2.626 140 H HA -0.117 4.432 4.556 -0.012 0.000 0.317 140 H C -0.082 174.875 175.328 -0.619 0.000 1.140 140 H CA 1.275 56.957 56.048 -0.610 0.000 1.134 140 H CB -2.041 27.070 29.762 -1.084 0.000 1.486 140 H HN 0.517 nan 8.280 nan 0.000 0.417 141 T N -2.110 112.314 114.554 -0.216 0.000 3.231 141 T HA 0.039 4.381 4.350 -0.013 0.000 0.292 141 T C 1.672 176.251 174.700 -0.202 0.000 1.001 141 T CA 0.442 62.458 62.100 -0.140 0.000 0.920 141 T CB 0.359 69.266 68.868 0.064 0.000 1.140 141 T HN 0.506 nan 8.240 nan 0.000 0.525 142 S N 1.240 116.802 115.700 -0.229 0.000 2.423 142 S HA 0.193 4.655 4.470 -0.013 0.000 0.231 142 S C 2.153 176.566 174.600 -0.311 0.000 1.014 142 S CA 1.074 59.105 58.200 -0.282 0.000 0.965 142 S CB -0.390 62.666 63.200 -0.240 0.000 0.785 142 S HN 0.811 nan 8.310 nan 0.000 0.495 143 G N 0.227 108.853 108.800 -0.290 0.000 2.211 143 G HA2 -0.151 3.801 3.960 -0.013 0.000 0.201 143 G HA3 -0.151 3.801 3.960 -0.013 0.000 0.201 143 G C -0.170 174.558 174.900 -0.287 0.000 0.997 143 G CA -0.129 44.804 45.100 -0.278 0.000 0.652 143 G HN 0.981 nan 8.290 nan 0.000 0.500 144 L N 0.240 121.295 121.223 -0.280 0.000 2.343 144 L HA 0.967 5.300 4.340 -0.013 0.000 0.275 144 L C 0.084 176.772 176.870 -0.303 0.000 1.056 144 L CA -0.702 53.981 54.840 -0.261 0.000 0.804 144 L CB 1.696 43.638 42.059 -0.194 0.000 1.203 144 L HN 0.401 nan 8.230 nan 0.000 0.440 145 S N 0.878 116.408 115.700 -0.283 0.000 2.667 145 S HA 0.712 5.175 4.470 -0.013 0.000 0.292 145 S C -0.890 173.578 174.600 -0.220 0.000 1.126 145 S CA -0.535 57.499 58.200 -0.278 0.000 0.881 145 S CB 0.643 63.725 63.200 -0.195 0.000 1.132 145 S HN 0.462 nan 8.310 nan 0.000 0.492 146 Y N 1.351 121.648 120.300 -0.005 0.000 2.379 146 Y HA 0.191 4.733 4.550 -0.013 0.000 0.337 146 Y C 1.744 177.738 175.900 0.157 0.000 1.238 146 Y CA -0.152 58.010 58.100 0.104 0.000 1.405 146 Y CB 0.367 38.977 38.460 0.252 0.000 1.310 146 Y HN 0.404 nan 8.280 nan 0.000 0.569 147 V N 2.776 122.934 119.914 0.406 0.000 2.261 147 V HA -0.341 3.771 4.120 -0.013 0.000 0.246 147 V C 1.981 178.283 176.094 0.345 0.000 1.047 147 V CA 2.372 64.859 62.300 0.311 0.000 1.015 147 V CB -0.877 31.105 31.823 0.265 0.000 0.642 147 V HN 0.907 nan 8.190 nan 0.000 0.446 148 F N -0.711 119.336 119.950 0.162 0.000 2.451 148 F HA -0.001 4.518 4.527 -0.013 0.000 0.299 148 F C 1.817 177.718 175.800 0.167 0.000 1.101 148 F CA 1.082 59.164 58.000 0.136 0.000 1.436 148 F CB -0.481 38.578 39.000 0.097 0.000 1.074 148 F HN 0.057 nan 8.300 nan 0.000 0.553 149 L N -0.567 120.434 121.223 -0.370 0.000 2.209 149 L HA 0.051 4.384 4.340 -0.013 0.000 0.207 149 L C 0.275 177.138 176.870 -0.012 0.000 1.094 149 L CA 0.478 55.109 54.840 -0.348 0.000 0.790 149 L CB -0.541 41.411 42.059 -0.178 0.000 0.932 149 L HN 0.184 nan 8.230 nan 0.000 0.447 150 H N -0.212 118.849 119.070 -0.014 0.000 2.459 150 H HA 0.211 4.759 4.556 -0.013 0.000 0.332 150 H C -1.802 173.562 175.328 0.061 0.000 1.094 150 H CA -1.875 54.185 56.048 0.021 0.000 1.224 150 H CB 1.841 31.609 29.762 0.010 0.000 1.449 150 H HN -0.255 nan 8.280 nan 0.000 0.484 151 P HA -0.134 nan 4.420 nan 0.000 0.217 151 P C 1.264 178.628 177.300 0.106 0.000 1.150 151 P CA 1.100 64.168 63.100 -0.052 0.000 0.832 151 P CB 0.372 31.997 31.700 -0.126 0.000 0.787 152 L N -1.585 119.765 121.223 0.212 0.000 2.093 152 L HA -0.122 4.210 4.340 -0.013 0.000 0.208 152 L C 2.431 179.571 176.870 0.450 0.000 1.085 152 L CA 1.171 56.269 54.840 0.431 0.000 0.755 152 L CB -0.902 41.401 42.059 0.407 0.000 0.904 152 L HN -0.053 nan 8.230 nan 0.000 0.435 153 L N -0.953 120.476 121.223 0.344 0.000 2.141 153 L HA -0.133 4.199 4.340 -0.013 0.000 0.209 153 L C 2.905 179.958 176.870 0.306 0.000 1.094 153 L CA 0.611 55.627 54.840 0.293 0.000 0.763 153 L CB -0.482 41.698 42.059 0.202 0.000 0.908 153 L HN 0.235 nan 8.230 nan 0.000 0.437 154 R N 0.301 120.943 120.500 0.237 0.000 2.080 154 R HA -0.228 4.104 4.340 -0.013 0.000 0.236 154 R C 2.092 178.484 176.300 0.153 0.000 1.137 154 R CA 1.746 57.952 56.100 0.175 0.000 0.943 154 R CB -0.500 29.870 30.300 0.118 0.000 0.846 154 R HN 0.457 nan 8.270 nan 0.000 0.431 155 E N -0.647 119.639 120.200 0.143 0.000 2.107 155 E HA -0.183 4.160 4.350 -0.013 0.000 0.191 155 E C 1.874 178.565 176.600 0.151 0.000 0.982 155 E CA 0.651 57.059 56.400 0.013 0.000 0.809 155 E CB -0.163 29.379 29.700 -0.263 0.000 0.756 155 E HN 0.311 nan 8.360 nan 0.000 0.459 156 Y N 0.564 121.053 120.300 0.314 0.000 2.128 156 Y HA -0.272 4.271 4.550 -0.013 0.000 0.284 156 Y C 2.347 178.401 175.900 0.257 0.000 1.154 156 Y CA 2.076 60.439 58.100 0.439 0.000 1.149 156 Y CB -0.089 38.607 38.460 0.394 0.000 0.976 156 Y HN 0.116 nan 8.280 nan 0.000 0.505 157 M N -0.074 119.733 119.600 0.344 0.000 2.080 157 M HA -0.228 4.244 4.480 -0.013 0.000 0.260 157 M C 2.321 178.653 176.300 0.053 0.000 1.068 157 M CA 2.128 57.540 55.300 0.187 0.000 1.109 157 M CB -0.914 31.799 32.600 0.190 0.000 1.342 157 M HN 0.420 nan 8.290 nan 0.000 0.405 158 A N 0.155 123.000 122.820 0.043 0.000 1.940 158 A HA -0.220 4.092 4.320 -0.013 0.000 0.219 158 A C 1.885 179.414 177.584 -0.092 0.000 1.176 158 A CA 1.610 53.634 52.037 -0.021 0.000 0.631 158 A CB -0.785 18.200 19.000 -0.026 0.000 0.814 158 A HN 0.713 nan 8.150 nan 0.000 0.446 159 Q N -1.863 117.854 119.800 -0.139 0.000 2.369 159 Q HA 0.056 4.388 4.340 -0.013 0.000 0.206 159 Q C 1.301 177.001 176.000 -0.501 0.000 0.963 159 Q CA 0.935 56.562 55.803 -0.295 0.000 0.894 159 Q CB -0.047 28.529 28.738 -0.270 0.000 0.965 159 Q HN 1.036 nan 8.270 nan 0.000 0.475 160 G N 0.294 108.866 108.800 -0.380 0.000 2.144 160 G HA2 -0.217 3.735 3.960 -0.013 0.000 0.218 160 G HA3 -0.217 3.735 3.960 -0.013 0.000 0.218 160 G C 0.480 175.210 174.900 -0.283 0.000 0.988 160 G CA 0.220 45.151 45.100 -0.282 0.000 0.659 160 G HN 0.397 nan 8.290 nan 0.000 0.522 161 H N -0.032 118.911 119.070 -0.212 0.000 2.524 161 H HA 0.185 4.733 4.556 -0.013 0.000 0.282 161 H C 2.624 177.943 175.328 -0.015 0.000 1.016 161 H CA 1.122 57.020 56.048 -0.249 0.000 1.270 161 H CB 0.097 29.374 29.762 -0.808 0.000 1.394 161 H HN 0.475 nan 8.280 nan 0.000 0.568 162 L N 0.388 121.698 121.223 0.145 0.000 2.492 162 L HA -0.075 4.257 4.340 -0.013 0.000 0.223 162 L C 2.240 179.184 176.870 0.123 0.000 1.132 162 L CA 0.327 55.284 54.840 0.195 0.000 0.850 162 L CB -0.153 42.026 42.059 0.200 0.000 0.966 162 L HN 0.168 nan 8.230 nan 0.000 0.454 163 Q N -0.150 119.692 119.800 0.070 0.000 2.096 163 Q HA -0.176 4.157 4.340 -0.013 0.000 0.204 163 Q C 2.065 178.099 176.000 0.057 0.000 0.982 163 Q CA 1.787 57.616 55.803 0.043 0.000 0.850 163 Q CB -0.143 28.598 28.738 0.006 0.000 0.901 163 Q HN 0.365 nan 8.270 nan 0.000 0.422 164 S N 0.402 116.157 115.700 0.091 0.000 2.607 164 S HA 0.070 4.532 4.470 -0.013 0.000 0.224 164 S C 1.705 176.394 174.600 0.149 0.000 0.969 164 S CA 0.357 58.612 58.200 0.091 0.000 0.927 164 S CB -0.005 63.289 63.200 0.157 0.000 0.772 164 S HN 0.428 nan 8.310 nan 0.000 0.533 165 A N 2.248 125.169 122.820 0.168 0.000 1.908 165 A HA -0.199 4.113 4.320 -0.013 0.000 0.218 165 A C 2.007 179.669 177.584 0.129 0.000 1.181 165 A CA 1.448 53.600 52.037 0.192 0.000 0.627 165 A CB -0.469 18.619 19.000 0.146 0.000 0.818 165 A HN 0.538 nan 8.150 nan 0.000 0.445 166 E N -0.163 120.070 120.200 0.055 0.000 2.070 166 E HA -0.249 4.093 4.350 -0.013 0.000 0.197 166 E C 2.037 178.606 176.600 -0.052 0.000 1.004 166 E CA 1.644 58.050 56.400 0.011 0.000 0.805 166 E CB -0.215 29.481 29.700 -0.007 0.000 0.744 166 E HN 0.631 nan 8.360 nan 0.000 0.451 167 K N -0.065 120.233 120.400 -0.169 0.000 2.103 167 K HA -0.138 4.174 4.320 -0.013 0.000 0.207 167 K C 1.308 177.616 176.600 -0.486 0.000 1.048 167 K CA 1.199 57.244 56.287 -0.404 0.000 0.930 167 K CB -0.079 32.022 32.500 -0.666 0.000 0.716 167 K HN 0.116 nan 8.250 nan 0.000 0.444 168 F N -0.417 119.555 119.950 0.036 0.000 2.641 168 F HA 0.283 4.803 4.527 -0.013 0.000 0.302 168 F C 1.232 177.055 175.800 0.039 0.000 1.098 168 F CA -0.091 57.931 58.000 0.037 0.000 1.318 168 F CB 0.461 39.488 39.000 0.044 0.000 1.035 168 F HN 0.087 nan 8.300 nan 0.000 0.551 169 G N 1.315 110.194 108.800 0.132 0.000 2.168 169 G HA2 -0.335 3.617 3.960 -0.013 0.000 0.257 169 G HA3 -0.335 3.617 3.960 -0.013 0.000 0.257 169 G C 0.285 175.253 174.900 0.114 0.000 0.997 169 G CA -0.004 45.154 45.100 0.097 0.000 0.708 169 G HN 0.386 nan 8.290 nan 0.000 0.520 170 I N 1.090 121.753 120.570 0.155 0.000 2.471 170 I HA 0.137 4.299 4.170 -0.013 0.000 0.286 170 I C 0.904 177.081 176.117 0.100 0.000 1.079 170 I CA -0.614 60.769 61.300 0.138 0.000 1.398 170 I CB 0.786 38.893 38.000 0.177 0.000 1.403 170 I HN 0.072 nan 8.210 nan 0.000 0.530 171 Q N 3.916 123.760 119.800 0.075 0.000 2.361 171 Q HA -0.034 4.298 4.340 -0.013 0.000 0.276 171 Q C 1.366 177.378 176.000 0.019 0.000 1.022 171 Q CA 0.248 56.099 55.803 0.081 0.000 0.898 171 Q CB 0.974 29.822 28.738 0.183 0.000 1.246 171 Q HN 0.802 nan 8.270 nan 0.000 0.410 172 S N 3.406 119.119 115.700 0.023 0.000 2.372 172 S HA -0.242 4.220 4.470 -0.013 0.000 0.227 172 S C 1.536 176.091 174.600 -0.075 0.000 1.044 172 S CA 1.696 59.894 58.200 -0.003 0.000 1.050 172 S CB 0.146 63.349 63.200 0.006 0.000 0.901 172 S HN 0.580 nan 8.310 nan 0.000 0.447 173 R N -0.290 120.074 120.500 -0.226 0.000 2.115 173 R HA 0.040 4.372 4.340 -0.013 0.000 0.230 173 R C 1.634 177.753 176.300 -0.302 0.000 1.111 173 R CA 1.009 56.900 56.100 -0.347 0.000 0.976 173 R CB -0.211 29.621 30.300 -0.779 0.000 0.870 173 R HN 0.370 nan 8.270 nan 0.000 0.445 174 L N -0.393 120.644 121.223 -0.310 0.000 2.558 174 L HA 0.148 4.480 4.340 -0.013 0.000 0.225 174 L C 2.079 178.988 176.870 0.065 0.000 1.128 174 L CA 0.727 55.403 54.840 -0.272 0.000 0.868 174 L CB -0.951 40.771 42.059 -0.561 0.000 1.006 174 L HN 0.090 nan 8.230 nan 0.000 0.454 175 A N 0.308 123.157 122.820 0.048 0.000 1.969 175 A HA 0.029 4.341 4.320 -0.013 0.000 0.218 175 A C -1.210 176.451 177.584 0.129 0.000 1.169 175 A CA 0.435 52.543 52.037 0.117 0.000 0.635 175 A CB -1.520 17.551 19.000 0.119 0.000 0.810 175 A HN 0.261 nan 8.150 nan 0.000 0.445 176 P HA 0.235 nan 4.420 nan 0.000 0.271 176 P C -2.709 174.574 177.300 -0.028 0.000 1.216 176 P CA -1.130 61.998 63.100 0.048 0.000 0.776 176 P CB 0.368 32.092 31.700 0.039 0.000 0.881 177 P HA 0.195 nan 4.420 nan 0.000 0.279 177 P C -0.526 176.636 177.300 -0.231 0.000 1.252 177 P CA -0.407 62.569 63.100 -0.206 0.000 0.811 177 P CB 0.706 32.209 31.700 -0.329 0.000 1.035 178 A N 1.586 124.275 122.820 -0.219 0.000 2.425 178 A HA 0.236 4.548 4.320 -0.013 0.000 0.242 178 A C 1.312 178.731 177.584 -0.275 0.000 1.077 178 A CA 0.082 51.974 52.037 -0.243 0.000 0.781 178 A CB -0.279 18.578 19.000 -0.240 0.000 1.020 178 A HN 0.481 nan 8.150 nan 0.000 0.494 179 V N -0.986 118.735 119.914 -0.322 0.000 3.650 179 V HA 0.276 4.389 4.120 -0.013 0.000 0.271 179 V C 0.464 176.390 176.094 -0.281 0.000 1.281 179 V CA 0.798 62.879 62.300 -0.365 0.000 1.120 179 V CB -0.998 30.399 31.823 -0.710 0.000 0.856 179 V HN 0.776 nan 8.190 nan 0.000 0.443 180 N N -0.506 118.043 118.700 -0.252 0.000 3.039 180 N HA 0.304 5.036 4.740 -0.013 0.000 0.257 180 N C -1.738 173.652 175.510 -0.200 0.000 1.497 180 N CA -0.454 52.477 53.050 -0.197 0.000 0.861 180 N CB 2.178 40.556 38.487 -0.181 0.000 1.479 180 N HN 0.189 nan 8.380 nan 0.000 0.547 181 D N 0.571 120.865 120.400 -0.175 0.000 2.329 181 D HA 0.344 4.976 4.640 -0.013 0.000 0.246 181 D C -2.179 173.976 176.300 -0.241 0.000 1.111 181 D CA -0.801 53.084 54.000 -0.191 0.000 0.941 181 D CB 0.523 41.233 40.800 -0.151 0.000 1.169 181 D HN 0.256 nan 8.370 nan 0.000 0.441 182 P HA 0.133 nan 4.420 nan 0.000 0.271 182 P C 0.699 177.742 177.300 -0.428 0.000 1.216 182 P CA 0.222 63.008 63.100 -0.524 0.000 0.776 182 P CB 0.571 31.802 31.700 -0.781 0.000 0.881 183 G N 1.733 110.327 108.800 -0.343 0.000 2.155 183 G HA2 -0.266 3.686 3.960 -0.013 0.000 0.257 183 G HA3 -0.266 3.686 3.960 -0.013 0.000 0.257 183 G C 0.889 175.762 174.900 -0.046 0.000 0.983 183 G CA 0.427 45.486 45.100 -0.067 0.000 0.676 183 G HN 0.698 nan 8.290 nan 0.000 0.528 184 A N -0.804 121.964 122.820 -0.087 0.000 1.909 184 A HA 0.617 4.929 4.320 -0.013 0.000 0.209 184 A C 0.946 178.512 177.584 -0.031 0.000 1.247 184 A CA 1.518 53.519 52.037 -0.059 0.000 0.660 184 A CB 0.330 19.278 19.000 -0.086 0.000 0.910 184 A HN 0.501 nan 8.150 nan 0.000 0.465 185 E N -2.393 117.777 120.200 -0.051 0.000 2.343 185 E HA 0.322 4.664 4.350 -0.013 0.000 0.270 185 E C -1.889 174.709 176.600 -0.004 0.000 0.895 185 E CA -0.840 55.548 56.400 -0.019 0.000 0.767 185 E CB 1.871 31.534 29.700 -0.063 0.000 1.248 185 E HN 0.417 nan 8.360 nan 0.000 0.440 186 W N 4.641 125.872 121.300 -0.115 0.000 2.358 186 W HA 0.407 5.060 4.660 -0.012 0.000 0.307 186 W C -1.115 175.287 176.519 -0.194 0.000 1.203 186 W CA -0.005 57.251 57.345 -0.148 0.000 1.279 186 W CB 0.229 29.605 29.460 -0.139 0.000 1.264 186 W HN 0.316 nan 8.180 nan 0.000 0.474 187 I N 7.047 127.170 120.570 -0.745 0.000 2.619 187 I HA 0.128 4.290 4.170 -0.013 0.000 0.292 187 I C -1.156 174.432 176.117 -0.881 0.000 1.100 187 I CA -1.477 59.423 61.300 -0.667 0.000 1.043 187 I CB 1.718 39.493 38.000 -0.374 0.000 1.239 187 I HN 0.169 nan 8.210 nan 0.000 0.420 188 Y N 4.312 124.092 120.300 -0.868 0.000 2.393 188 Y HA 0.646 5.189 4.550 -0.012 0.000 0.338 188 Y C 0.363 176.019 175.900 -0.408 0.000 1.029 188 Y CA -0.080 57.608 58.100 -0.686 0.000 1.239 188 Y CB 0.823 39.141 38.460 -0.238 0.000 1.170 188 Y HN 0.679 nan 8.280 nan 0.000 0.515 189 G N 2.418 110.766 108.800 -0.753 0.000 2.782 189 G HA2 0.487 4.440 3.960 -0.013 0.000 0.304 189 G HA3 0.487 4.440 3.960 -0.013 0.000 0.304 189 G C -1.067 173.138 174.900 -1.159 0.000 1.315 189 G CA -0.419 43.973 45.100 -1.181 0.000 0.791 189 G HN 0.727 nan 8.290 nan 0.000 0.519 190 A N -0.417 121.920 122.820 -0.806 0.000 2.543 190 A HA 0.250 4.562 4.320 -0.013 0.000 0.258 190 A C 1.309 178.828 177.584 -0.109 0.000 1.391 190 A CA 0.279 52.105 52.037 -0.351 0.000 1.066 190 A CB -1.122 17.732 19.000 -0.243 0.000 0.972 190 A HN 0.564 nan 8.150 nan 0.000 0.560 191 N N -0.177 118.434 118.700 -0.148 0.000 2.142 191 N HA -0.096 4.637 4.740 -0.013 0.000 0.186 191 N C 1.287 176.784 175.510 -0.022 0.000 1.023 191 N CA 0.934 53.926 53.050 -0.096 0.000 0.852 191 N CB -0.095 38.170 38.487 -0.371 0.000 0.998 191 N HN 0.381 nan 8.380 nan 0.000 0.424 192 L N 1.319 122.518 121.223 -0.040 0.000 2.275 192 L HA -0.096 4.236 4.340 -0.013 0.000 0.215 192 L C 1.203 178.113 176.870 0.067 0.000 1.119 192 L CA 1.478 56.340 54.840 0.036 0.000 0.790 192 L CB -0.984 41.132 42.059 0.094 0.000 0.919 192 L HN 0.283 nan 8.230 nan 0.000 0.443 193 D N -0.978 119.432 120.400 0.017 0.000 2.097 193 D HA -0.221 4.411 4.640 -0.013 0.000 0.197 193 D C 2.128 178.397 176.300 -0.052 0.000 0.984 193 D CA 1.225 55.205 54.000 -0.034 0.000 0.826 193 D CB -0.185 40.450 40.800 -0.274 0.000 0.973 193 D HN 0.372 nan 8.370 nan 0.000 0.460 194 W N 1.662 122.954 121.300 -0.013 0.000 2.402 194 W HA -0.037 4.615 4.660 -0.013 0.000 0.286 194 W C 2.640 179.143 176.519 -0.027 0.000 1.221 194 W CA 0.874 58.204 57.345 -0.024 0.000 1.257 194 W CB -0.120 29.297 29.460 -0.072 0.000 1.120 194 W HN -0.053 nan 8.180 nan 0.000 0.551 195 A N 0.290 123.219 122.820 0.182 0.000 1.969 195 A HA -0.025 4.287 4.320 -0.013 0.000 0.218 195 A C 2.196 179.810 177.584 0.050 0.000 1.169 195 A CA 1.729 53.818 52.037 0.086 0.000 0.635 195 A CB -1.413 17.613 19.000 0.043 0.000 0.810 195 A HN 0.310 nan 8.150 nan 0.000 0.445 196 G N -0.158 108.676 108.800 0.056 0.000 2.422 196 G HA2 -0.203 3.749 3.960 -0.013 0.000 0.218 196 G HA3 -0.203 3.749 3.960 -0.013 0.000 0.218 196 G C 1.645 176.533 174.900 -0.020 0.000 1.146 196 G CA 0.989 46.096 45.100 0.013 0.000 0.769 196 G HN 0.415 nan 8.290 nan 0.000 0.547 197 K N 0.116 120.531 120.400 0.027 0.000 2.062 197 K HA 0.104 4.416 4.320 -0.013 0.000 0.205 197 K C 2.350 178.974 176.600 0.041 0.000 1.051 197 K CA 0.146 56.451 56.287 0.029 0.000 0.941 197 K CB -0.735 31.817 32.500 0.087 0.000 0.719 197 K HN 0.251 nan 8.250 nan 0.000 0.440 198 L N 1.715 122.982 121.223 0.072 0.000 1.997 198 L HA -0.207 4.126 4.340 -0.013 0.000 0.216 198 L C 2.196 179.048 176.870 -0.030 0.000 1.074 198 L CA 1.736 56.595 54.840 0.032 0.000 0.763 198 L CB -0.934 41.145 42.059 0.033 0.000 0.890 198 L HN -0.106 nan 8.230 nan 0.000 0.434 199 V N 0.299 120.167 119.914 -0.076 0.000 2.261 199 V HA -0.286 3.826 4.120 -0.013 0.000 0.246 199 V C 2.594 178.588 176.094 -0.167 0.000 1.047 199 V CA 1.953 64.145 62.300 -0.181 0.000 1.015 199 V CB -0.564 31.083 31.823 -0.294 0.000 0.642 199 V HN 0.468 nan 8.190 nan 0.000 0.446 200 E N -0.103 120.023 120.200 -0.123 0.000 2.070 200 E HA -0.242 4.100 4.350 -0.013 0.000 0.197 200 E C 2.461 179.031 176.600 -0.050 0.000 1.004 200 E CA 1.441 57.787 56.400 -0.090 0.000 0.805 200 E CB -0.188 29.458 29.700 -0.089 0.000 0.744 200 E HN 0.532 nan 8.360 nan 0.000 0.451 201 R N -0.114 120.366 120.500 -0.033 0.000 2.153 201 R HA 0.064 4.396 4.340 -0.013 0.000 0.218 201 R C 2.205 178.499 176.300 -0.010 0.000 1.072 201 R CA 0.763 56.856 56.100 -0.012 0.000 0.990 201 R CB -0.028 30.276 30.300 0.007 0.000 0.889 201 R HN 0.079 nan 8.270 nan 0.000 0.452 202 A N 0.993 123.801 122.820 -0.021 0.000 1.930 202 A HA -0.110 4.202 4.320 -0.013 0.000 0.215 202 A C 2.193 179.775 177.584 -0.004 0.000 1.176 202 A CA 1.747 53.775 52.037 -0.015 0.000 0.632 202 A CB -0.371 18.614 19.000 -0.024 0.000 0.819 202 A HN 0.406 nan 8.150 nan 0.000 0.445 203 T N -4.944 109.603 114.554 -0.010 0.000 3.037 203 T HA 0.386 4.729 4.350 -0.013 0.000 0.251 203 T C 1.330 176.056 174.700 0.043 0.000 1.079 203 T CA 1.179 63.301 62.100 0.036 0.000 1.067 203 T CB -0.022 68.893 68.868 0.078 0.000 0.948 203 T HN 1.716 nan 8.240 nan 0.000 0.496 204 G N 1.356 110.167 108.800 0.018 0.000 2.198 204 G HA2 -0.150 3.802 3.960 -0.013 0.000 0.257 204 G HA3 -0.150 3.802 3.960 -0.013 0.000 0.257 204 G C -0.279 174.636 174.900 0.025 0.000 1.042 204 G CA 0.350 45.461 45.100 0.017 0.000 0.791 204 G HN 0.697 nan 8.290 nan 0.000 0.502 205 L N -0.130 121.112 121.223 0.031 0.000 2.434 205 L HA 0.497 4.829 4.340 -0.013 0.000 0.260 205 L C 0.025 176.901 176.870 0.011 0.000 0.983 205 L CA -1.245 53.621 54.840 0.044 0.000 0.820 205 L CB 1.840 43.968 42.059 0.115 0.000 1.361 205 L HN 0.300 nan 8.230 nan 0.000 0.410 206 D N 1.032 121.426 120.400 -0.010 0.000 2.368 206 D HA 0.084 4.717 4.640 -0.013 0.000 0.240 206 D C 0.959 177.238 176.300 -0.035 0.000 1.169 206 D CA -0.306 53.656 54.000 -0.063 0.000 0.906 206 D CB 1.088 41.832 40.800 -0.092 0.000 1.187 206 D HN 0.414 nan 8.370 nan 0.000 0.435 207 L N -0.134 121.010 121.223 -0.132 0.000 2.079 207 L HA -0.172 4.160 4.340 -0.013 0.000 0.210 207 L C 2.232 179.152 176.870 0.083 0.000 1.081 207 L CA 1.758 56.544 54.840 -0.089 0.000 0.752 207 L CB -0.522 41.328 42.059 -0.348 0.000 0.896 207 L HN 0.639 nan 8.230 nan 0.000 0.433 208 E N 0.309 120.512 120.200 0.005 0.000 2.072 208 E HA -0.280 4.062 4.350 -0.013 0.000 0.191 208 E C 2.114 178.833 176.600 0.199 0.000 0.985 208 E CA 1.536 58.081 56.400 0.241 0.000 0.801 208 E CB -0.133 29.669 29.700 0.169 0.000 0.750 208 E HN 0.374 nan 8.360 nan 0.000 0.452 209 Q N -1.364 118.511 119.800 0.125 0.000 2.119 209 Q HA -0.194 4.139 4.340 -0.013 0.000 0.201 209 Q C 1.983 178.056 176.000 0.121 0.000 0.972 209 Q CA 1.465 57.329 55.803 0.102 0.000 0.847 209 Q CB -0.289 28.491 28.738 0.070 0.000 0.903 209 Q HN 0.495 nan 8.270 nan 0.000 0.433 210 Y N 0.414 120.746 120.300 0.052 0.000 2.145 210 Y HA -0.270 4.273 4.550 -0.013 0.000 0.286 210 Y C 1.993 177.939 175.900 0.077 0.000 1.145 210 Y CA 1.432 59.565 58.100 0.054 0.000 1.148 210 Y CB -0.215 38.273 38.460 0.046 0.000 0.981 210 Y HN 0.227 nan 8.280 nan 0.000 0.507 211 L N 0.535 121.943 121.223 0.309 0.000 2.043 211 L HA -0.280 4.052 4.340 -0.013 0.000 0.212 211 L C 2.330 179.248 176.870 0.081 0.000 1.075 211 L CA 2.214 57.192 54.840 0.230 0.000 0.752 211 L CB -0.873 41.377 42.059 0.318 0.000 0.891 211 L HN 0.306 nan 8.230 nan 0.000 0.432 212 Q N -0.510 119.334 119.800 0.073 0.000 2.079 212 Q HA -0.166 4.166 4.340 -0.013 0.000 0.200 212 Q C 2.137 178.121 176.000 -0.026 0.000 0.974 212 Q CA 1.974 57.796 55.803 0.031 0.000 0.840 212 Q CB -0.007 28.759 28.738 0.047 0.000 0.898 212 Q HN 0.632 nan 8.270 nan 0.000 0.430 213 E N -0.854 119.302 120.200 -0.073 0.000 2.230 213 E HA 0.004 4.346 4.350 -0.013 0.000 0.192 213 E C 1.072 177.558 176.600 -0.190 0.000 0.987 213 E CA 0.607 56.935 56.400 -0.120 0.000 0.841 213 E CB 0.169 29.793 29.700 -0.128 0.000 0.783 213 E HN 0.420 nan 8.360 nan 0.000 0.481 214 N N -0.395 118.129 118.700 -0.293 0.000 2.250 214 N HA 0.181 4.913 4.740 -0.013 0.000 0.190 214 N C 1.338 176.761 175.510 -0.146 0.000 1.116 214 N CA 0.292 53.141 53.050 -0.336 0.000 0.881 214 N CB 1.077 39.066 38.487 -0.830 0.000 1.006 214 N HN 0.094 nan 8.380 nan 0.000 0.491 215 I N -0.412 120.111 120.570 -0.078 0.000 3.873 215 I HA 0.012 4.174 4.170 -0.013 0.000 0.284 215 I C 1.646 177.748 176.117 -0.025 0.000 1.186 215 I CA 0.260 61.544 61.300 -0.026 0.000 1.362 215 I CB 0.221 38.232 38.000 0.018 0.000 1.432 215 I HN 0.056 nan 8.210 nan 0.000 0.454 216 C N 1.363 120.654 119.300 -0.015 0.000 2.518 216 C HA 0.061 4.513 4.460 -0.013 0.000 0.279 216 C C 3.100 178.081 174.990 -0.016 0.000 1.279 216 C CA 0.916 59.929 59.018 -0.008 0.000 1.703 216 C CB -1.106 26.638 27.740 0.008 0.000 2.072 216 C HN 0.557 nan 8.230 nan 0.000 0.487 217 A N 2.134 124.939 122.820 -0.025 0.000 1.892 217 A HA -0.150 4.162 4.320 -0.013 0.000 0.218 217 A C 0.299 177.867 177.584 -0.027 0.000 1.188 217 A CA 2.258 54.279 52.037 -0.026 0.000 0.631 217 A CB -2.012 16.966 19.000 -0.036 0.000 0.822 217 A HN 0.491 nan 8.150 nan 0.000 0.447 218 P HA -0.106 nan 4.420 nan 0.000 0.216 218 P C 0.984 178.270 177.300 -0.024 0.000 1.150 218 P CA 0.953 64.034 63.100 -0.032 0.000 0.837 218 P CB -0.081 31.596 31.700 -0.038 0.000 0.786 219 L N -3.035 118.175 121.223 -0.021 0.000 2.640 219 L HA 0.342 4.674 4.340 -0.013 0.000 0.230 219 L C 1.243 178.109 176.870 -0.006 0.000 1.123 219 L CA 0.383 55.215 54.840 -0.013 0.000 0.900 219 L CB -0.655 41.395 42.059 -0.015 0.000 1.146 219 L HN 0.082 nan 8.230 nan 0.000 0.484 220 G N 1.311 110.106 108.800 -0.008 0.000 2.160 220 G HA2 -0.277 3.675 3.960 -0.013 0.000 0.251 220 G HA3 -0.277 3.675 3.960 -0.013 0.000 0.251 220 G C 0.212 175.110 174.900 -0.002 0.000 1.008 220 G CA -0.130 44.967 45.100 -0.005 0.000 0.724 220 G HN 0.303 nan 8.290 nan 0.000 0.514 221 I N 0.933 121.502 120.570 -0.001 0.000 2.474 221 I HA 0.409 4.572 4.170 -0.013 0.000 0.287 221 I C 1.403 177.524 176.117 0.007 0.000 1.048 221 I CA 0.799 62.101 61.300 0.004 0.000 1.383 221 I CB 1.349 39.353 38.000 0.007 0.000 1.412 221 I HN 0.279 nan 8.210 nan 0.000 0.531 222 T N -0.821 113.738 114.554 0.008 0.000 3.460 222 T HA 0.172 4.514 4.350 -0.013 0.000 0.304 222 T C -0.248 174.461 174.700 0.015 0.000 0.991 222 T CA -0.499 61.607 62.100 0.011 0.000 0.975 222 T CB -0.327 68.544 68.868 0.005 0.000 1.196 222 T HN 0.712 nan 8.240 nan 0.000 0.490 223 D N 0.533 120.946 120.400 0.021 0.000 3.007 223 D HA 0.255 4.887 4.640 -0.013 0.000 0.363 223 D C -0.285 176.043 176.300 0.046 0.000 1.474 223 D CA -0.323 53.694 54.000 0.028 0.000 0.767 223 D CB -0.204 40.605 40.800 0.015 0.000 1.227 223 D HN 0.492 nan 8.370 nan 0.000 0.471 224 M N 0.833 120.461 119.600 0.046 0.000 2.165 224 M HA 0.483 4.955 4.480 -0.013 0.000 0.283 224 M C -1.901 174.422 176.300 0.037 0.000 0.978 224 M CA 0.112 55.440 55.300 0.047 0.000 0.948 224 M CB 2.136 34.759 32.600 0.038 0.000 1.599 224 M HN 0.057 nan 8.290 nan 0.000 0.450 225 T N 2.158 116.731 114.554 0.031 0.000 2.830 225 T HA 0.473 4.816 4.350 -0.013 0.000 0.322 225 T C -0.415 174.297 174.700 0.022 0.000 1.501 225 T CA -0.405 61.731 62.100 0.059 0.000 1.036 225 T CB 0.969 69.903 68.868 0.110 0.000 1.379 225 T HN 0.537 nan 8.240 nan 0.000 0.493 226 F N 1.296 121.336 119.950 0.150 0.000 2.270 226 F HA 0.356 4.875 4.527 -0.013 0.000 0.295 226 F C 1.803 177.707 175.800 0.174 0.000 1.087 226 F CA 0.338 58.440 58.000 0.169 0.000 1.365 226 F CB 0.335 39.402 39.000 0.112 0.000 1.056 226 F HN 0.178 nan 8.300 nan 0.000 0.506 227 K N 2.334 122.914 120.400 0.299 0.000 2.333 227 K HA 0.112 4.424 4.320 -0.013 0.000 0.241 227 K C 1.250 177.910 176.600 0.100 0.000 1.193 227 K CA 0.021 56.415 56.287 0.179 0.000 1.142 227 K CB 0.401 32.980 32.500 0.132 0.000 1.731 227 K HN 0.216 nan 8.250 nan 0.000 0.344 228 L N 1.249 122.513 121.223 0.067 0.000 2.141 228 L HA -0.162 4.170 4.340 -0.013 0.000 0.209 228 L C 1.578 178.397 176.870 -0.084 0.000 1.094 228 L CA 1.845 56.637 54.840 -0.080 0.000 0.763 228 L CB -0.061 41.760 42.059 -0.397 0.000 0.908 228 L HN 0.537 nan 8.230 nan 0.000 0.437 229 Q N -0.753 119.020 119.800 -0.045 0.000 2.291 229 Q HA -0.210 4.123 4.340 -0.013 0.000 0.205 229 Q C 1.717 177.709 176.000 -0.014 0.000 0.970 229 Q CA 1.173 56.956 55.803 -0.032 0.000 0.876 229 Q CB 0.028 28.761 28.738 -0.008 0.000 0.935 229 Q HN 0.662 nan 8.270 nan 0.000 0.455 230 Q N -0.093 119.708 119.800 0.002 0.000 2.403 230 Q HA 0.063 4.395 4.340 -0.013 0.000 0.203 230 Q C -0.107 175.895 176.000 0.004 0.000 0.932 230 Q CA 0.180 55.988 55.803 0.008 0.000 0.945 230 Q CB 0.632 29.383 28.738 0.023 0.000 1.045 230 Q HN 0.035 nan 8.270 nan 0.000 0.511 231 R N 1.370 121.866 120.500 -0.007 0.000 2.396 231 R HA 0.184 4.516 4.340 -0.013 0.000 0.292 231 R C -2.104 174.184 176.300 -0.021 0.000 1.240 231 R CA -1.723 54.372 56.100 -0.008 0.000 1.270 231 R CB 0.722 31.020 30.300 -0.003 0.000 1.108 231 R HN 0.040 nan 8.270 nan 0.000 0.573 232 P HA -0.170 nan 4.420 nan 0.000 0.219 232 P C 0.744 178.034 177.300 -0.018 0.000 1.150 232 P CA 1.116 64.206 63.100 -0.018 0.000 0.814 232 P CB 0.298 31.991 31.700 -0.011 0.000 0.787 233 D N 1.395 121.788 120.400 -0.013 0.000 2.123 233 D HA -0.207 4.425 4.640 -0.013 0.000 0.196 233 D C 1.871 178.162 176.300 -0.014 0.000 0.992 233 D CA 1.660 55.653 54.000 -0.011 0.000 0.833 233 D CB -1.098 39.698 40.800 -0.008 0.000 0.954 233 D HN 0.306 nan 8.370 nan 0.000 0.455 234 M N -0.954 118.635 119.600 -0.018 0.000 2.486 234 M HA 0.241 4.714 4.480 -0.013 0.000 0.264 234 M C 2.475 178.751 176.300 -0.040 0.000 1.125 234 M CA 0.356 55.644 55.300 -0.020 0.000 1.144 234 M CB -0.193 32.401 32.600 -0.010 0.000 1.353 234 M HN -0.031 nan 8.290 nan 0.000 0.466 235 L N 1.490 122.679 121.223 -0.057 0.000 2.201 235 L HA 0.034 4.367 4.340 -0.013 0.000 0.212 235 L C 2.543 179.388 176.870 -0.043 0.000 1.105 235 L CA 1.258 56.051 54.840 -0.078 0.000 0.775 235 L CB -0.198 41.812 42.059 -0.082 0.000 0.913 235 L HN 0.423 nan 8.230 nan 0.000 0.440 236 A N 0.268 123.073 122.820 -0.026 0.000 2.169 236 A HA -0.043 4.269 4.320 -0.013 0.000 0.212 236 A C 1.847 179.428 177.584 -0.005 0.000 1.153 236 A CA 0.844 52.874 52.037 -0.013 0.000 0.756 236 A CB -0.303 18.691 19.000 -0.011 0.000 0.813 236 A HN 0.654 nan 8.150 nan 0.000 0.471 237 R N -0.050 120.447 120.500 -0.006 0.000 2.600 237 R HA 0.201 4.533 4.340 -0.013 0.000 0.392 237 R C 0.278 176.585 176.300 0.012 0.000 1.032 237 R CA -0.592 55.509 56.100 0.002 0.000 1.139 237 R CB -0.174 30.124 30.300 -0.004 0.000 1.400 237 R HN 0.475 nan 8.270 nan 0.000 0.566 238 R N 0.777 121.285 120.500 0.013 0.000 2.707 238 R HA 0.522 4.854 4.340 -0.013 0.000 0.270 238 R C -0.516 175.826 176.300 0.071 0.000 1.083 238 R CA -0.053 56.068 56.100 0.035 0.000 1.182 238 R CB 0.501 30.801 30.300 0.000 0.000 1.084 238 R HN 0.054 nan 8.270 nan 0.000 0.528 239 A N 1.932 124.818 122.820 0.110 0.000 2.328 239 A HA 0.209 4.522 4.320 -0.013 0.000 0.284 239 A C -0.729 176.947 177.584 0.153 0.000 1.160 239 A CA -0.762 51.354 52.037 0.132 0.000 0.818 239 A CB 0.400 19.491 19.000 0.151 0.000 1.087 239 A HN 0.782 nan 8.150 nan 0.000 0.504 240 D N 1.879 122.372 120.400 0.155 0.000 2.302 240 D HA 0.242 4.874 4.640 -0.013 0.000 0.248 240 D C 0.055 176.419 176.300 0.107 0.000 1.094 240 D CA 0.060 54.149 54.000 0.149 0.000 0.897 240 D CB 0.787 41.752 40.800 0.274 0.000 1.200 240 D HN 0.429 nan 8.370 nan 0.000 0.429 241 Q N 0.661 120.484 119.800 0.039 0.000 2.352 241 Q HA 0.262 4.595 4.340 -0.013 0.000 0.260 241 Q C 0.237 176.232 176.000 -0.008 0.000 0.976 241 Q CA 0.010 55.836 55.803 0.038 0.000 0.881 241 Q CB 0.882 29.637 28.738 0.029 0.000 1.235 241 Q HN 0.508 nan 8.270 nan 0.000 0.419 242 T N -1.183 113.406 114.554 0.059 0.000 2.856 242 T HA 0.495 4.837 4.350 -0.013 0.000 0.283 242 T C -0.825 173.930 174.700 0.093 0.000 1.008 242 T CA -0.826 61.317 62.100 0.071 0.000 0.997 242 T CB 1.497 70.424 68.868 0.098 0.000 0.992 242 T HN 0.586 nan 8.240 nan 0.000 0.454 243 H N 1.108 120.177 119.070 -0.003 0.000 2.469 243 H HA 0.556 5.105 4.556 -0.012 0.000 0.342 243 H C -0.036 175.292 175.328 0.000 0.000 1.115 243 H CA -0.859 55.186 56.048 -0.006 0.000 1.204 243 H CB 1.291 31.043 29.762 -0.016 0.000 1.492 243 H HN 0.716 nan 8.280 nan 0.000 0.499 244 R N 3.928 124.191 120.500 -0.396 0.000 2.265 244 R HA 0.166 4.498 4.340 -0.013 0.000 0.314 244 R C -0.719 175.459 176.300 -0.203 0.000 1.053 244 R CA -0.747 55.212 56.100 -0.235 0.000 0.931 244 R CB 0.221 30.385 30.300 -0.227 0.000 1.024 244 R HN 0.709 nan 8.270 nan 0.000 0.457 245 N N 1.494 120.185 118.700 -0.015 0.000 2.454 245 N HA -0.088 4.644 4.740 -0.013 0.000 0.260 245 N C 0.949 176.460 175.510 0.003 0.000 1.218 245 N CA 0.314 53.394 53.050 0.051 0.000 0.904 245 N CB 1.440 39.956 38.487 0.048 0.000 1.065 245 N HN 0.685 nan 8.380 nan 0.000 0.462 246 S N 1.219 116.942 115.700 0.038 0.000 2.406 246 S HA -0.067 4.395 4.470 -0.013 0.000 0.228 246 S C 1.716 176.319 174.600 0.004 0.000 1.020 246 S CA 0.612 58.820 58.200 0.014 0.000 0.965 246 S CB -0.160 63.066 63.200 0.042 0.000 0.798 246 S HN 0.574 nan 8.310 nan 0.000 0.488 247 A N 2.963 125.792 122.820 0.014 0.000 1.855 247 A HA -0.053 4.259 4.320 -0.013 0.000 0.215 247 A C 1.883 179.466 177.584 -0.003 0.000 1.191 247 A CA 1.652 53.693 52.037 0.007 0.000 0.613 247 A CB -0.603 18.404 19.000 0.012 0.000 0.829 247 A HN 0.726 nan 8.150 nan 0.000 0.442 248 D N -4.077 116.322 120.400 -0.002 0.000 2.474 248 D HA 0.308 4.941 4.640 -0.013 0.000 0.213 248 D C 1.121 177.409 176.300 -0.019 0.000 1.120 248 D CA 0.951 54.945 54.000 -0.009 0.000 0.836 248 D CB -0.348 40.451 40.800 -0.002 0.000 1.019 248 D HN 0.861 nan 8.370 nan 0.000 0.507 249 G N 0.819 109.604 108.800 -0.025 0.000 2.184 249 G HA2 -0.379 3.573 3.960 -0.013 0.000 0.264 249 G HA3 -0.379 3.573 3.960 -0.013 0.000 0.264 249 G C 0.390 175.267 174.900 -0.038 0.000 0.975 249 G CA 0.281 45.355 45.100 -0.044 0.000 0.642 249 G HN 0.614 nan 8.290 nan 0.000 0.536 250 R N -0.020 120.470 120.500 -0.017 0.000 2.707 250 R HA 0.581 4.913 4.340 -0.013 0.000 0.270 250 R C 0.605 176.906 176.300 0.001 0.000 1.083 250 R CA -0.278 55.819 56.100 -0.005 0.000 1.182 250 R CB 0.152 30.457 30.300 0.008 0.000 1.084 250 R HN 0.524 nan 8.270 nan 0.000 0.528 251 L N 0.623 121.854 121.223 0.013 0.000 2.334 251 L HA 0.672 5.005 4.340 -0.013 0.000 0.276 251 L C -0.562 176.347 176.870 0.066 0.000 1.014 251 L CA -0.615 54.242 54.840 0.028 0.000 0.815 251 L CB 1.711 43.782 42.059 0.019 0.000 1.268 251 L HN 0.695 nan 8.230 nan 0.000 0.428 252 R N 1.139 121.697 120.500 0.097 0.000 2.888 252 R HA 0.545 4.877 4.340 -0.013 0.000 0.264 252 R C -1.199 175.203 176.300 0.170 0.000 1.045 252 R CA -0.964 55.215 56.100 0.131 0.000 0.962 252 R CB 0.815 31.189 30.300 0.123 0.000 1.210 252 R HN 0.609 nan 8.270 nan 0.000 0.479 253 Y N 1.023 121.360 120.300 0.062 0.000 2.511 253 Y HA 0.103 4.646 4.550 -0.013 0.000 0.332 253 Y C -0.491 175.448 175.900 0.065 0.000 1.177 253 Y CA 0.576 58.713 58.100 0.062 0.000 1.422 253 Y CB 0.907 39.394 38.460 0.046 0.000 1.271 253 Y HN 0.807 nan 8.280 nan 0.000 0.550 254 D N 4.186 124.271 120.400 -0.526 0.000 2.656 254 D HA 0.347 4.979 4.640 -0.013 0.000 0.303 254 D C -0.947 175.053 176.300 -0.500 0.000 1.199 254 D CA 0.789 54.577 54.000 -0.354 0.000 0.797 254 D CB -0.339 40.400 40.800 -0.101 0.000 1.170 254 D HN 0.834 nan 8.370 nan 0.000 0.509 263 G N 1.041 109.886 108.800 0.076 0.000 2.698 263 G HA2 -0.230 3.722 3.960 -0.013 0.000 0.337 263 G HA3 -0.230 3.722 3.960 -0.013 0.000 0.337 263 G C -0.357 174.609 174.900 0.109 0.000 1.286 263 G CA 1.448 46.594 45.100 0.077 0.000 1.000 263 G HN 1.028 nan 8.290 nan 0.000 0.547 264 E N -0.910 119.354 120.200 0.106 0.000 2.647 264 E HA 0.625 4.968 4.350 -0.013 0.000 0.320 264 E C -1.591 175.066 176.600 0.095 0.000 0.951 264 E CA -0.618 55.866 56.400 0.141 0.000 0.809 264 E CB 1.494 31.295 29.700 0.169 0.000 1.295 264 E HN 0.490 nan 8.360 nan 0.000 0.407 265 E N 1.330 121.584 120.200 0.090 0.000 2.331 265 E HA 0.365 4.707 4.350 -0.013 0.000 0.275 265 E C -1.301 175.216 176.600 -0.139 0.000 0.895 265 E CA -0.653 55.728 56.400 -0.031 0.000 0.753 265 E CB 1.899 31.576 29.700 -0.037 0.000 1.216 265 E HN 0.628 nan 8.360 nan 0.000 0.434 266 C N 3.360 122.451 119.300 -0.347 0.000 2.601 266 C HA 0.251 4.704 4.460 -0.013 0.000 0.405 266 C C -0.546 174.021 174.990 -0.706 0.000 1.441 266 C CA 0.211 58.884 59.018 -0.574 0.000 1.555 266 C CB -1.855 25.511 27.740 -0.624 0.000 2.450 266 C HN 0.402 nan 8.230 nan 0.000 0.614 267 F N 0.759 120.578 119.950 -0.218 0.000 2.619 267 F HA 0.488 5.007 4.527 -0.013 0.000 0.308 267 F C 1.020 176.846 175.800 0.043 0.000 1.097 267 F CA -0.332 57.609 58.000 -0.098 0.000 0.953 267 F CB 1.330 40.305 39.000 -0.043 0.000 1.287 267 F HN 0.533 nan 8.300 nan 0.000 0.446 268 G N 0.701 109.668 108.800 0.278 0.000 2.421 268 G HA2 0.006 3.958 3.960 -0.013 0.000 0.217 268 G HA3 0.006 3.958 3.960 -0.013 0.000 0.217 268 G C 1.569 176.631 174.900 0.270 0.000 1.143 268 G CA 0.746 46.002 45.100 0.260 0.000 0.784 268 G HN 0.905 nan 8.290 nan 0.000 0.541 269 G N -0.880 108.052 108.800 0.221 0.000 2.484 269 G HA2 0.339 4.291 3.960 -0.013 0.000 0.218 269 G HA3 0.339 4.291 3.960 -0.013 0.000 0.218 269 G C 0.585 175.611 174.900 0.211 0.000 1.130 269 G CA 0.724 45.945 45.100 0.202 0.000 0.784 269 G HN 0.531 nan 8.290 nan 0.000 0.543 270 Q N -3.635 116.300 119.800 0.225 0.000 2.685 270 Q HA 0.566 4.898 4.340 -0.013 0.000 0.301 270 Q C 0.256 176.396 176.000 0.234 0.000 0.924 270 Q CA -0.209 55.698 55.803 0.172 0.000 0.755 270 Q CB 1.001 29.801 28.738 0.104 0.000 1.470 270 Q HN 0.589 nan 8.270 nan 0.000 0.434 271 G N -1.300 107.566 108.800 0.110 0.000 2.201 271 G HA2 -0.186 3.766 3.960 -0.013 0.000 0.212 271 G HA3 -0.186 3.766 3.960 -0.013 0.000 0.212 271 G C -0.384 174.534 174.900 0.030 0.000 0.994 271 G CA -0.142 45.053 45.100 0.157 0.000 0.644 271 G HN 0.502 nan 8.290 nan 0.000 0.508 272 V N 1.494 121.282 119.914 -0.211 0.000 2.583 272 V HA 0.615 4.728 4.120 -0.013 0.000 0.287 272 V C 0.144 176.077 176.094 -0.269 0.000 1.051 272 V CA -0.012 62.068 62.300 -0.366 0.000 1.010 272 V CB 0.974 32.516 31.823 -0.469 0.000 0.988 272 V HN 0.205 nan 8.190 nan 0.000 0.478 273 F N 3.556 123.475 119.950 -0.052 0.000 2.436 273 F HA 0.678 5.198 4.527 -0.013 0.000 0.340 273 F C 0.446 176.256 175.800 0.017 0.000 1.113 273 F CA -0.016 57.995 58.000 0.019 0.000 1.022 273 F CB 2.023 41.042 39.000 0.033 0.000 1.128 273 F HN 0.594 nan 8.300 nan 0.000 0.466 274 S N 1.271 117.091 115.700 0.201 0.000 2.615 274 S HA 0.787 5.249 4.470 -0.013 0.000 0.269 274 S C -0.616 174.020 174.600 0.060 0.000 1.161 274 S CA -0.907 57.371 58.200 0.130 0.000 0.817 274 S CB 1.130 64.406 63.200 0.128 0.000 1.131 274 S HN 0.878 nan 8.310 nan 0.000 0.467 275 G N 0.789 109.586 108.800 -0.005 0.000 2.503 275 G HA2 0.520 4.472 3.960 -0.013 0.000 0.257 275 G HA3 0.520 4.472 3.960 -0.013 0.000 0.257 275 G C -1.664 173.102 174.900 -0.223 0.000 1.214 275 G CA -1.757 43.267 45.100 -0.126 0.000 0.839 275 G HN 0.517 nan 8.290 nan 0.000 0.559 276 P HA -0.115 nan 4.420 nan 0.000 0.216 276 P C 2.041 179.278 177.300 -0.106 0.000 1.150 276 P CA 1.551 64.325 63.100 -0.542 0.000 0.837 276 P CB 0.013 31.254 31.700 -0.765 0.000 0.786 277 G N -0.044 108.687 108.800 -0.114 0.000 2.476 277 G HA2 -0.274 3.678 3.960 -0.013 0.000 0.218 277 G HA3 -0.274 3.678 3.960 -0.013 0.000 0.218 277 G C 1.815 176.722 174.900 0.011 0.000 1.164 277 G CA 1.107 46.180 45.100 -0.045 0.000 0.768 277 G HN 0.228 nan 8.290 nan 0.000 0.560 278 S N -0.705 115.008 115.700 0.022 0.000 2.383 278 S HA -0.064 4.398 4.470 -0.013 0.000 0.227 278 S C 1.945 176.596 174.600 0.086 0.000 1.026 278 S CA 0.829 59.057 58.200 0.046 0.000 0.981 278 S CB -0.339 62.888 63.200 0.044 0.000 0.818 278 S HN 0.495 nan 8.310 nan 0.000 0.472 279 Y N 1.318 121.634 120.300 0.025 0.000 2.242 279 Y HA -0.118 4.425 4.550 -0.013 0.000 0.291 279 Y C 2.302 178.233 175.900 0.051 0.000 1.137 279 Y CA 1.525 59.663 58.100 0.062 0.000 1.181 279 Y CB -0.252 38.319 38.460 0.185 0.000 0.989 279 Y HN 0.202 nan 8.280 nan 0.000 0.527 280 M N 0.652 120.352 119.600 0.168 0.000 2.175 280 M HA -0.148 4.324 4.480 -0.013 0.000 0.264 280 M C 1.842 178.176 176.300 0.056 0.000 1.063 280 M CA 1.687 57.055 55.300 0.113 0.000 1.119 280 M CB -0.468 32.196 32.600 0.106 0.000 1.377 280 M HN 0.053 nan 8.290 nan 0.000 0.415 281 K N -0.825 119.602 120.400 0.044 0.000 2.074 281 K HA -0.167 4.145 4.320 -0.013 0.000 0.209 281 K C 1.820 178.423 176.600 0.004 0.000 1.048 281 K CA 1.836 58.157 56.287 0.056 0.000 0.926 281 K CB -0.644 31.873 32.500 0.030 0.000 0.713 281 K HN 0.290 nan 8.250 nan 0.000 0.444 282 V N 1.748 121.604 119.914 -0.097 0.000 2.295 282 V HA -0.230 3.882 4.120 -0.013 0.000 0.246 282 V C 2.239 178.224 176.094 -0.181 0.000 1.049 282 V CA 1.604 63.797 62.300 -0.178 0.000 1.024 282 V CB -0.438 31.188 31.823 -0.328 0.000 0.648 282 V HN 0.249 nan 8.190 nan 0.000 0.447 283 L N -0.679 120.419 121.223 -0.207 0.000 2.141 283 L HA -0.159 4.173 4.340 -0.013 0.000 0.209 283 L C 2.608 179.515 176.870 0.061 0.000 1.094 283 L CA 1.557 56.328 54.840 -0.115 0.000 0.763 283 L CB -0.771 41.249 42.059 -0.066 0.000 0.908 283 L HN 0.397 nan 8.230 nan 0.000 0.437 284 H N -0.799 118.254 119.070 -0.029 0.000 2.423 284 H HA -0.117 4.432 4.556 -0.013 0.000 0.297 284 H C 2.463 177.785 175.328 -0.010 0.000 1.075 284 H CA 1.412 57.459 56.048 -0.002 0.000 1.342 284 H CB 0.132 29.895 29.762 0.002 0.000 1.395 284 H HN 0.153 nan 8.280 nan 0.000 0.530 285 S N -0.910 114.754 115.700 -0.061 0.000 2.383 285 S HA -0.034 4.428 4.470 -0.013 0.000 0.227 285 S C 2.184 176.739 174.600 -0.075 0.000 1.026 285 S CA 0.961 59.090 58.200 -0.118 0.000 0.981 285 S CB -0.226 62.930 63.200 -0.073 0.000 0.818 285 S HN 0.452 nan 8.310 nan 0.000 0.472 286 L N 0.794 122.003 121.223 -0.024 0.000 2.072 286 L HA -0.019 4.313 4.340 -0.013 0.000 0.205 286 L C 2.453 179.344 176.870 0.035 0.000 1.079 286 L CA 0.792 55.653 54.840 0.034 0.000 0.752 286 L CB -0.604 41.508 42.059 0.088 0.000 0.906 286 L HN 0.340 nan 8.230 nan 0.000 0.436 287 L N 1.188 122.433 121.223 0.037 0.000 1.989 287 L HA -0.237 4.095 4.340 -0.013 0.000 0.211 287 L C 2.389 179.228 176.870 -0.052 0.000 1.071 287 L CA 2.029 56.874 54.840 0.009 0.000 0.749 287 L CB -0.599 41.500 42.059 0.067 0.000 0.890 287 L HN 0.315 nan 8.230 nan 0.000 0.431 288 K N -0.487 119.860 120.400 -0.088 0.000 2.476 288 K HA 0.076 4.388 4.320 -0.013 0.000 0.196 288 K C 0.067 176.615 176.600 -0.088 0.000 1.025 288 K CA -0.048 56.177 56.287 -0.104 0.000 1.138 288 K CB -0.150 32.246 32.500 -0.173 0.000 0.860 288 K HN 0.352 nan 8.250 nan 0.000 0.515 289 R N 1.083 121.542 120.500 -0.070 0.000 3.516 289 R HA -0.160 4.173 4.340 -0.013 0.000 0.271 289 R C -0.137 176.133 176.300 -0.050 0.000 1.098 289 R CA 0.908 56.979 56.100 -0.048 0.000 0.732 289 R CB -2.084 28.191 30.300 -0.043 0.000 1.152 289 R HN 0.649 nan 8.270 nan 0.000 0.455 290 D N -0.060 120.299 120.400 -0.068 0.000 2.348 290 D HA -0.007 4.626 4.640 -0.013 0.000 0.216 290 D C 1.388 177.663 176.300 -0.042 0.000 0.970 290 D CA 1.042 55.003 54.000 -0.064 0.000 0.889 290 D CB -0.070 40.675 40.800 -0.090 0.000 0.912 290 D HN 0.520 nan 8.370 nan 0.000 0.524 291 G N 0.006 108.786 108.800 -0.034 0.000 2.143 291 G HA2 -0.299 3.653 3.960 -0.013 0.000 0.249 291 G HA3 -0.299 3.653 3.960 -0.013 0.000 0.249 291 G C 0.875 175.762 174.900 -0.021 0.000 0.981 291 G CA 0.529 45.617 45.100 -0.021 0.000 0.665 291 G HN 0.428 nan 8.290 nan 0.000 0.528 292 L N -0.852 120.354 121.223 -0.028 0.000 2.102 292 L HA 0.252 4.584 4.340 -0.013 0.000 0.202 292 L C 2.858 179.714 176.870 -0.025 0.000 1.076 292 L CA 1.170 55.993 54.840 -0.028 0.000 0.761 292 L CB -0.309 41.729 42.059 -0.034 0.000 0.921 292 L HN 0.298 nan 8.230 nan 0.000 0.444 293 L N -1.218 119.991 121.223 -0.023 0.000 2.249 293 L HA 0.117 4.449 4.340 -0.013 0.000 0.207 293 L C 0.009 176.881 176.870 0.003 0.000 1.090 293 L CA 0.266 55.097 54.840 -0.015 0.000 0.802 293 L CB 0.431 42.476 42.059 -0.022 0.000 0.947 293 L HN 0.120 nan 8.230 nan 0.000 0.453 294 L N -1.410 119.816 121.223 0.004 0.000 2.671 294 L HA 0.331 4.663 4.340 -0.013 0.000 0.259 294 L C -0.786 176.092 176.870 0.014 0.000 1.021 294 L CA -0.316 54.535 54.840 0.018 0.000 0.871 294 L CB 1.933 44.008 42.059 0.027 0.000 1.472 294 L HN -0.118 nan 8.230 nan 0.000 0.410 295 Q N 2.642 122.454 119.800 0.020 0.000 2.286 295 Q HA 0.294 4.626 4.340 -0.013 0.000 0.257 295 Q C -1.711 174.302 176.000 0.021 0.000 0.941 295 Q CA -1.474 54.339 55.803 0.016 0.000 0.912 295 Q CB 1.541 30.290 28.738 0.017 0.000 1.192 295 Q HN 0.335 nan 8.270 nan 0.000 0.410 296 P HA -0.251 nan 4.420 nan 0.000 0.216 296 P C 0.569 177.882 177.300 0.023 0.000 1.154 296 P CA 1.455 64.563 63.100 0.012 0.000 0.865 296 P CB 0.324 32.022 31.700 -0.003 0.000 0.789 297 Q N -1.288 118.524 119.800 0.020 0.000 2.061 297 Q HA -0.138 4.195 4.340 -0.013 0.000 0.204 297 Q C 2.149 178.174 176.000 0.041 0.000 0.984 297 Q CA 2.507 58.325 55.803 0.026 0.000 0.846 297 Q CB -1.203 27.546 28.738 0.019 0.000 0.902 297 Q HN 0.252 nan 8.270 nan 0.000 0.421 298 T N -0.348 114.231 114.554 0.041 0.000 2.777 298 T HA -0.103 4.239 4.350 -0.013 0.000 0.266 298 T C 1.876 176.622 174.700 0.076 0.000 1.040 298 T CA 1.237 63.366 62.100 0.049 0.000 1.141 298 T CB -0.304 68.588 68.868 0.040 0.000 0.868 298 T HN 0.042 nan 8.240 nan 0.000 0.444 299 V N 2.407 122.376 119.914 0.091 0.000 2.407 299 V HA -0.187 3.926 4.120 -0.013 0.000 0.248 299 V C 2.320 178.569 176.094 0.258 0.000 1.055 299 V CA 1.691 64.090 62.300 0.165 0.000 1.049 299 V CB -0.629 31.286 31.823 0.154 0.000 0.662 299 V HN 0.444 nan 8.190 nan 0.000 0.455 300 D N 0.114 120.612 120.400 0.163 0.000 2.190 300 D HA -0.166 4.466 4.640 -0.013 0.000 0.200 300 D C 2.087 178.500 176.300 0.188 0.000 0.992 300 D CA 1.188 55.285 54.000 0.162 0.000 0.854 300 D CB -0.204 40.638 40.800 0.071 0.000 0.936 300 D HN 0.372 nan 8.370 nan 0.000 0.462 301 L N -0.031 121.271 121.223 0.132 0.000 2.093 301 L HA -0.103 4.229 4.340 -0.013 0.000 0.208 301 L C 2.575 179.496 176.870 0.084 0.000 1.085 301 L CA 0.629 55.524 54.840 0.093 0.000 0.755 301 L CB -0.303 41.791 42.059 0.057 0.000 0.904 301 L HN 0.013 nan 8.230 nan 0.000 0.435 302 M N -1.072 118.576 119.600 0.080 0.000 2.149 302 M HA -0.231 4.241 4.480 -0.013 0.000 0.261 302 M C 1.692 177.887 176.300 -0.175 0.000 1.064 302 M CA 1.980 57.237 55.300 -0.071 0.000 1.102 302 M CB -0.344 32.159 32.600 -0.163 0.000 1.369 302 M HN 0.117 nan 8.290 nan 0.000 0.408 303 F N -0.368 119.597 119.950 0.024 0.000 2.797 303 F HA 0.072 4.591 4.527 -0.014 0.000 0.302 303 F C 0.949 176.753 175.800 0.007 0.000 1.130 303 F CA -0.139 57.870 58.000 0.016 0.000 1.387 303 F CB 0.021 39.035 39.000 0.023 0.000 1.107 303 F HN 0.035 nan 8.300 nan 0.000 0.577 304 Q N 1.382 121.266 119.800 0.140 0.000 2.261 304 Q HA 0.228 4.560 4.340 -0.013 0.000 0.252 304 Q C -2.349 173.685 176.000 0.057 0.000 0.915 304 Q CA -2.502 53.355 55.803 0.090 0.000 0.915 304 Q CB 0.426 29.208 28.738 0.073 0.000 1.204 304 Q HN -0.038 nan 8.270 nan 0.000 0.421 305 P HA 0.012 nan 4.420 nan 0.000 0.264 305 P C -0.176 177.158 177.300 0.057 0.000 1.236 305 P CA 0.320 63.447 63.100 0.045 0.000 0.811 305 P CB 0.404 32.125 31.700 0.034 0.000 0.840 306 A N 5.432 128.300 122.820 0.080 0.000 1.970 306 A HA -0.002 4.311 4.320 -0.013 0.000 0.216 306 A C 1.044 178.680 177.584 0.088 0.000 1.170 306 A CA 0.673 52.760 52.037 0.084 0.000 0.645 306 A CB -0.415 18.653 19.000 0.114 0.000 0.816 306 A HN 0.413 nan 8.150 nan 0.000 0.447 307 L N 1.499 122.786 121.223 0.108 0.000 2.416 307 L HA 0.141 4.474 4.340 -0.013 0.000 0.272 307 L C 0.042 176.952 176.870 0.066 0.000 1.161 307 L CA -0.052 54.849 54.840 0.102 0.000 0.845 307 L CB 0.292 42.412 42.059 0.101 0.000 1.119 307 L HN 0.391 nan 8.230 nan 0.000 0.464 308 E N 4.188 124.426 120.200 0.063 0.000 2.392 308 E HA 0.080 4.422 4.350 -0.013 0.000 0.256 308 E C -1.559 175.065 176.600 0.039 0.000 1.145 308 E CA -1.134 55.293 56.400 0.046 0.000 0.929 308 E CB 0.170 29.897 29.700 0.045 0.000 0.998 308 E HN 0.359 nan 8.360 nan 0.000 0.442 309 P HA -0.231 nan 4.420 nan 0.000 0.215 309 P C 1.178 178.493 177.300 0.025 0.000 1.157 309 P CA 1.315 64.429 63.100 0.023 0.000 0.874 309 P CB 0.172 31.883 31.700 0.019 0.000 0.790 310 R N 0.064 120.580 120.500 0.027 0.000 2.096 310 R HA -0.078 4.254 4.340 -0.013 0.000 0.235 310 R C 2.122 178.444 176.300 0.037 0.000 1.127 310 R CA 1.289 57.406 56.100 0.028 0.000 0.968 310 R CB -1.030 29.285 30.300 0.024 0.000 0.861 310 R HN 0.227 nan 8.270 nan 0.000 0.440 311 L N 0.969 122.220 121.223 0.046 0.000 2.027 311 L HA -0.168 4.164 4.340 -0.013 0.000 0.206 311 L C 2.651 179.554 176.870 0.055 0.000 1.074 311 L CA 1.913 56.792 54.840 0.066 0.000 0.745 311 L CB -0.603 41.510 42.059 0.090 0.000 0.898 311 L HN 0.358 nan 8.230 nan 0.000 0.433 312 E N -0.127 120.094 120.200 0.034 0.000 2.153 312 E HA -0.273 4.069 4.350 -0.013 0.000 0.194 312 E C 1.952 178.551 176.600 -0.001 0.000 0.988 312 E CA 1.066 57.467 56.400 0.001 0.000 0.811 312 E CB -0.307 29.393 29.700 0.001 0.000 0.746 312 E HN 0.384 nan 8.360 nan 0.000 0.466 313 E N 1.276 121.485 120.200 0.015 0.000 2.051 313 E HA -0.269 4.074 4.350 -0.013 0.000 0.192 313 E C 2.228 178.847 176.600 0.032 0.000 0.991 313 E CA 2.079 58.490 56.400 0.019 0.000 0.799 313 E CB 0.000 29.713 29.700 0.021 0.000 0.748 313 E HN 0.537 nan 8.360 nan 0.000 0.449 314 Q N 0.271 120.099 119.800 0.047 0.000 2.172 314 Q HA -0.097 4.235 4.340 -0.013 0.000 0.200 314 Q C 2.206 178.268 176.000 0.103 0.000 0.964 314 Q CA 1.675 57.522 55.803 0.073 0.000 0.855 314 Q CB -0.671 28.110 28.738 0.071 0.000 0.918 314 Q HN 0.256 nan 8.270 nan 0.000 0.444 315 M N 0.193 119.834 119.600 0.069 0.000 2.086 315 M HA -0.172 4.300 4.480 -0.013 0.000 0.261 315 M C 1.302 177.605 176.300 0.005 0.000 1.067 315 M CA 1.795 57.109 55.300 0.022 0.000 1.116 315 M CB -0.206 32.273 32.600 -0.202 0.000 1.348 315 M HN 0.358 nan 8.290 nan 0.000 0.407 316 N N 0.230 118.919 118.700 -0.017 0.000 2.084 316 N HA -0.200 4.533 4.740 -0.013 0.000 0.190 316 N C 1.658 177.181 175.510 0.021 0.000 1.030 316 N CA 1.528 54.568 53.050 -0.016 0.000 0.849 316 N CB -0.448 38.027 38.487 -0.020 0.000 1.012 316 N HN 0.570 nan 8.380 nan 0.000 0.423 317 Q N -0.274 119.556 119.800 0.051 0.000 2.096 317 Q HA -0.214 4.118 4.340 -0.013 0.000 0.204 317 Q C 1.939 177.999 176.000 0.100 0.000 0.982 317 Q CA 1.588 57.431 55.803 0.066 0.000 0.850 317 Q CB -0.205 28.578 28.738 0.075 0.000 0.901 317 Q HN 0.544 nan 8.270 nan 0.000 0.422 318 H N -0.029 119.074 119.070 0.056 0.000 2.326 318 H HA -0.015 4.534 4.556 -0.012 0.000 0.301 318 H C 1.891 177.279 175.328 0.100 0.000 1.081 318 H CA 1.734 57.840 56.048 0.097 0.000 1.334 318 H CB 0.032 29.885 29.762 0.152 0.000 1.385 318 H HN 0.103 nan 8.280 nan 0.000 0.504 319 M N -0.019 119.551 119.600 -0.049 0.000 2.132 319 M HA -0.125 4.347 4.480 -0.013 0.000 0.263 319 M C 1.565 177.811 176.300 -0.090 0.000 1.065 319 M CA 1.519 56.771 55.300 -0.080 0.000 1.122 319 M CB -0.051 32.556 32.600 0.011 0.000 1.365 319 M HN 0.286 nan 8.290 nan 0.000 0.411 320 D N 0.760 121.132 120.400 -0.047 0.000 2.182 320 D HA -0.096 4.537 4.640 -0.013 0.000 0.201 320 D C 1.849 178.124 176.300 -0.041 0.000 0.986 320 D CA 1.454 55.433 54.000 -0.036 0.000 0.847 320 D CB -0.069 40.723 40.800 -0.014 0.000 0.942 320 D HN 0.344 nan 8.370 nan 0.000 0.467 321 A N 0.295 123.087 122.820 -0.046 0.000 2.067 321 A HA -0.000 4.312 4.320 -0.013 0.000 0.217 321 A C 1.185 178.744 177.584 -0.042 0.000 1.156 321 A CA 0.660 52.683 52.037 -0.023 0.000 0.683 321 A CB 0.089 19.099 19.000 0.016 0.000 0.808 321 A HN 0.191 nan 8.150 nan 0.000 0.455 322 S N -0.440 115.164 115.700 -0.161 0.000 2.252 322 S HA 0.408 4.870 4.470 -0.013 0.000 0.180 322 S C -1.976 172.387 174.600 -0.394 0.000 1.534 322 S CA -1.055 56.962 58.200 -0.304 0.000 1.141 322 S CB 1.014 63.925 63.200 -0.481 0.000 1.122 322 S HN 0.293 nan 8.310 nan 0.000 0.475 323 P HA -0.123 nan 4.420 nan 0.000 0.229 323 P C 1.362 178.582 177.300 -0.134 0.000 1.160 323 P CA 0.880 63.901 63.100 -0.133 0.000 0.777 323 P CB -0.270 31.405 31.700 -0.041 0.000 0.814 324 H N -0.507 118.526 119.070 -0.060 0.000 2.457 324 H HA 0.055 4.602 4.556 -0.014 0.000 0.294 324 H C 1.810 177.115 175.328 -0.038 0.000 1.064 324 H CA 0.640 56.661 56.048 -0.044 0.000 1.330 324 H CB -0.884 28.863 29.762 -0.025 0.000 1.395 324 H HN 0.160 nan 8.280 nan 0.000 0.541 325 I N 0.696 120.943 120.570 -0.538 0.000 2.364 325 I HA -0.154 4.008 4.170 -0.013 0.000 0.241 325 I C 0.455 176.438 176.117 -0.224 0.000 1.082 325 I CA 0.591 61.661 61.300 -0.383 0.000 1.401 325 I CB -0.347 37.236 38.000 -0.694 0.000 1.126 325 I HN 0.152 nan 8.210 nan 0.000 0.429 326 N N 0.707 119.233 118.700 -0.290 0.000 2.610 326 N HA -0.249 4.483 4.740 -0.013 0.000 0.271 326 N C 0.174 175.733 175.510 0.081 0.000 1.146 326 N CA 0.352 53.352 53.050 -0.084 0.000 0.711 326 N CB -1.197 37.257 38.487 -0.056 0.000 0.883 326 N HN 0.281 nan 8.380 nan 0.000 0.548 327 Y N -0.459 119.846 120.300 0.008 0.000 2.207 327 Y HA -0.052 4.490 4.550 -0.013 0.000 0.287 327 Y C 2.390 178.232 175.900 -0.097 0.000 1.156 327 Y CA 1.831 59.844 58.100 -0.145 0.000 1.182 327 Y CB -0.404 37.965 38.460 -0.151 0.000 0.979 327 Y HN 0.508 nan 8.280 nan 0.000 0.521 328 G N -1.006 107.863 108.800 0.115 0.000 2.471 328 G HA2 0.191 4.143 3.960 -0.013 0.000 0.219 328 G HA3 0.191 4.143 3.960 -0.013 0.000 0.219 328 G C 1.521 176.456 174.900 0.058 0.000 1.125 328 G CA 0.852 45.973 45.100 0.034 0.000 0.775 328 G HN 0.724 nan 8.290 nan 0.000 0.548 329 G N 0.860 109.732 108.800 0.121 0.000 2.595 329 G HA2 -0.312 3.641 3.960 -0.013 0.000 0.297 329 G HA3 -0.312 3.641 3.960 -0.013 0.000 0.297 329 G C -0.513 174.351 174.900 -0.060 0.000 1.181 329 G CA 0.672 45.759 45.100 -0.021 0.000 0.963 329 G HN 0.370 nan 8.290 nan 0.000 0.541 330 P HA 0.107 nan 4.420 nan 0.000 0.233 330 P C 1.308 178.735 177.300 0.212 0.000 1.167 330 P CA 1.387 64.555 63.100 0.115 0.000 0.770 330 P CB -0.266 31.567 31.700 0.222 0.000 0.837 331 M N -0.682 118.958 119.600 0.067 0.000 2.232 331 M HA 0.379 4.851 4.480 -0.013 0.000 0.321 331 M C -2.296 174.038 176.300 0.057 0.000 1.101 331 M CA -1.970 53.312 55.300 -0.029 0.000 1.181 331 M CB -1.235 31.249 32.600 -0.193 0.000 1.432 331 M HN -0.330 nan 8.290 nan 0.000 0.457 332 P HA 0.002 nan 4.420 nan 0.000 0.262 332 P C 0.586 177.898 177.300 0.019 0.000 1.182 332 P CA 0.034 63.183 63.100 0.081 0.000 0.761 332 P CB 0.376 32.124 31.700 0.080 0.000 0.795 333 M N 2.165 121.772 119.600 0.013 0.000 2.073 333 M HA -0.099 4.373 4.480 -0.013 0.000 0.258 333 M C 0.573 176.864 176.300 -0.015 0.000 1.070 333 M CA 1.744 57.038 55.300 -0.011 0.000 1.103 333 M CB -0.917 31.673 32.600 -0.017 0.000 1.321 333 M HN 0.059 nan 8.290 nan 0.000 0.405 334 V N 2.173 122.082 119.914 -0.008 0.000 2.406 334 V HA 0.424 4.536 4.120 -0.013 0.000 0.272 334 V C 0.050 176.137 176.094 -0.013 0.000 1.043 334 V CA -0.341 61.953 62.300 -0.011 0.000 0.915 334 V CB 1.574 33.394 31.823 -0.005 0.000 0.988 334 V HN 0.269 nan 8.190 nan 0.000 0.466 335 L N 5.376 126.585 121.223 -0.024 0.000 2.672 335 L HA 0.508 4.841 4.340 -0.013 0.000 0.256 335 L C -0.801 176.045 176.870 -0.040 0.000 0.946 335 L CA -0.587 54.231 54.840 -0.035 0.000 0.889 335 L CB 2.592 44.619 42.059 -0.054 0.000 1.441 335 L HN 0.600 nan 8.230 nan 0.000 0.418 336 R N 2.619 123.095 120.500 -0.041 0.000 2.210 336 R HA 0.511 4.843 4.340 -0.013 0.000 0.338 336 R C -0.851 175.417 176.300 -0.053 0.000 1.062 336 R CA -0.382 55.695 56.100 -0.039 0.000 0.902 336 R CB 0.746 31.029 30.300 -0.028 0.000 1.050 336 R HN 0.422 nan 8.270 nan 0.000 0.461 337 R N 0.857 121.320 120.500 -0.062 0.000 2.888 337 R HA 0.545 4.877 4.340 -0.013 0.000 0.266 337 R C -0.576 175.683 176.300 -0.069 0.000 1.020 337 R CA -0.804 55.251 56.100 -0.076 0.000 0.963 337 R CB 1.763 32.003 30.300 -0.099 0.000 1.197 337 R HN 0.391 nan 8.270 nan 0.000 0.481 338 S N -0.215 115.449 115.700 -0.061 0.000 2.810 338 S HA 0.689 5.151 4.470 -0.013 0.000 0.315 338 S C -1.569 173.022 174.600 -0.016 0.000 1.138 338 S CA -0.658 57.522 58.200 -0.033 0.000 0.889 338 S CB 0.756 63.956 63.200 -0.000 0.000 1.236 338 S HN 0.372 nan 8.310 nan 0.000 0.548 339 F N 0.442 120.323 119.950 -0.115 0.000 2.520 339 F HA 0.706 5.225 4.527 -0.014 0.000 0.322 339 F C 0.630 176.430 175.800 -0.000 0.000 1.103 339 F CA -0.044 57.917 58.000 -0.065 0.000 0.926 339 F CB 1.684 40.664 39.000 -0.034 0.000 1.154 339 F HN 0.711 nan 8.300 nan 0.000 0.453 340 G N 3.807 112.513 108.800 -0.156 0.000 3.019 340 G HA2 0.451 4.403 3.960 -0.013 0.000 0.152 340 G HA3 0.451 4.403 3.960 -0.013 0.000 0.152 340 G C -1.188 173.745 174.900 0.054 0.000 1.320 340 G CA -0.801 44.272 45.100 -0.046 0.000 1.013 340 G HN 0.545 nan 8.290 nan 0.000 0.593 341 L N 0.991 122.204 121.223 -0.016 0.000 2.297 341 L HA 0.548 4.880 4.340 -0.013 0.000 0.277 341 L C 1.013 177.869 176.870 -0.024 0.000 1.040 341 L CA 0.398 55.261 54.840 0.039 0.000 0.867 341 L CB 0.961 43.036 42.059 0.027 0.000 1.244 341 L HN 0.981 nan 8.230 nan 0.000 0.433 342 G N 1.719 110.533 108.800 0.023 0.000 2.336 342 G HA2 0.015 3.967 3.960 -0.013 0.000 0.194 342 G HA3 0.015 3.967 3.960 -0.013 0.000 0.194 342 G C 0.194 175.044 174.900 -0.084 0.000 0.999 342 G CA -0.264 44.852 45.100 0.028 0.000 0.669 342 G HN 1.043 nan 8.290 nan 0.000 0.482 343 G N -0.891 107.566 108.800 -0.571 0.000 2.341 343 G HA2 0.542 4.494 3.960 -0.013 0.000 0.299 343 G HA3 0.542 4.494 3.960 -0.013 0.000 0.299 343 G C -1.151 172.915 174.900 -1.390 0.000 1.274 343 G CA -0.349 44.204 45.100 -0.912 0.000 0.853 343 G HN 0.737 nan 8.290 nan 0.000 0.493 344 I N 0.862 121.044 120.570 -0.647 0.000 2.474 344 I HA 0.370 4.532 4.170 -0.013 0.000 0.287 344 I C 0.011 175.953 176.117 -0.292 0.000 1.048 344 I CA -0.175 60.894 61.300 -0.386 0.000 1.383 344 I CB 1.031 38.980 38.000 -0.085 0.000 1.412 344 I HN 0.185 nan 8.210 nan 0.000 0.531 345 I N 5.071 125.513 120.570 -0.214 0.000 2.441 345 I HA 0.447 4.610 4.170 -0.013 0.000 0.295 345 I C 0.281 176.342 176.117 -0.093 0.000 0.994 345 I CA -0.796 60.428 61.300 -0.126 0.000 1.144 345 I CB 1.823 39.775 38.000 -0.080 0.000 1.314 345 I HN 0.591 nan 8.210 nan 0.000 0.445 346 A N 6.618 129.389 122.820 -0.081 0.000 2.404 346 A HA 0.412 4.724 4.320 -0.013 0.000 0.273 346 A C 0.644 178.196 177.584 -0.053 0.000 1.144 346 A CA -0.225 51.758 52.037 -0.089 0.000 0.806 346 A CB 0.105 19.029 19.000 -0.127 0.000 1.080 346 A HN 0.869 nan 8.150 nan 0.000 0.509 347 L N 1.663 122.857 121.223 -0.050 0.000 2.591 347 L HA 0.145 4.477 4.340 -0.013 0.000 0.228 347 L C 0.902 177.755 176.870 -0.028 0.000 1.133 347 L CA 0.433 55.255 54.840 -0.029 0.000 0.880 347 L CB -0.462 41.582 42.059 -0.024 0.000 1.033 347 L HN 0.938 nan 8.230 nan 0.000 0.450 348 E N -2.163 118.010 120.200 -0.044 0.000 2.445 348 E HA 0.224 4.566 4.350 -0.013 0.000 0.279 348 E C -1.502 175.061 176.600 -0.062 0.000 1.018 348 E CA -1.000 55.376 56.400 -0.040 0.000 0.816 348 E CB 1.074 30.754 29.700 -0.033 0.000 1.356 348 E HN -0.186 nan 8.360 nan 0.000 0.462 349 D N 1.497 121.869 120.400 -0.046 0.000 2.417 349 D HA 0.061 4.693 4.640 -0.013 0.000 0.250 349 D C 0.970 177.225 176.300 -0.075 0.000 1.166 349 D CA -0.016 53.949 54.000 -0.058 0.000 0.881 349 D CB 1.201 41.991 40.800 -0.018 0.000 1.164 349 D HN 0.318 nan 8.370 nan 0.000 0.467 350 L N 1.710 122.838 121.223 -0.157 0.000 2.191 350 L HA -0.109 4.224 4.340 -0.013 0.000 0.212 350 L C 0.914 177.824 176.870 0.066 0.000 1.103 350 L CA 1.663 56.407 54.840 -0.161 0.000 0.769 350 L CB -0.200 41.510 42.059 -0.582 0.000 0.908 350 L HN 0.432 nan 8.230 nan 0.000 0.438 351 D N -1.744 118.712 120.400 0.093 0.000 3.449 351 D HA 0.405 5.037 4.640 -0.013 0.000 0.262 351 D C 0.499 176.851 176.300 0.086 0.000 1.343 351 D CA 0.578 54.661 54.000 0.138 0.000 0.787 351 D CB -0.082 40.867 40.800 0.247 0.000 1.412 351 D HN 0.199 nan 8.370 nan 0.000 0.652 352 G N 1.154 109.985 108.800 0.052 0.000 2.574 352 G HA2 -0.396 3.556 3.960 -0.013 0.000 0.286 352 G HA3 -0.396 3.556 3.960 -0.013 0.000 0.286 352 G C 0.830 175.759 174.900 0.049 0.000 1.212 352 G CA 0.473 45.599 45.100 0.043 0.000 0.979 352 G HN 0.390 nan 8.290 nan 0.000 0.557 353 E N 1.329 121.564 120.200 0.058 0.000 2.478 353 E HA 0.130 4.472 4.350 -0.013 0.000 0.194 353 E C 2.003 178.666 176.600 0.105 0.000 1.045 353 E CA 0.561 57.008 56.400 0.078 0.000 0.868 353 E CB 0.005 29.746 29.700 0.069 0.000 0.885 353 E HN 0.379 nan 8.360 nan 0.000 0.505 354 N N -0.468 118.285 118.700 0.088 0.000 2.467 354 N HA -0.031 4.701 4.740 -0.013 0.000 0.184 354 N C -0.266 175.276 175.510 0.053 0.000 1.106 354 N CA 0.454 53.553 53.050 0.081 0.000 0.892 354 N CB 0.209 38.733 38.487 0.060 0.000 0.969 354 N HN 0.169 nan 8.380 nan 0.000 0.454 355 W N 0.394 121.536 121.300 -0.264 0.000 3.440 355 W HA 0.387 5.040 4.660 -0.012 0.000 0.407 355 W C -0.762 175.367 176.519 -0.650 0.000 1.078 355 W CA -0.991 55.963 57.345 -0.651 0.000 1.240 355 W CB 0.032 29.118 29.460 -0.624 0.000 1.485 355 W HN -0.465 nan 8.180 nan 0.000 0.633 356 R N 2.741 122.698 120.500 -0.905 0.000 2.537 356 R HA 0.236 4.568 4.340 -0.013 0.000 0.280 356 R C 0.199 176.335 176.300 -0.275 0.000 1.058 356 R CA -0.321 55.408 56.100 -0.618 0.000 1.057 356 R CB 0.389 30.219 30.300 -0.783 0.000 0.973 356 R HN 0.058 nan 8.270 nan 0.000 0.438 357 R N 2.018 122.472 120.500 -0.076 0.000 2.553 357 R HA 0.166 4.498 4.340 -0.013 0.000 0.263 357 R C 0.190 176.464 176.300 -0.043 0.000 1.066 357 R CA -0.877 55.204 56.100 -0.031 0.000 1.135 357 R CB 0.420 30.741 30.300 0.036 0.000 1.148 357 R HN 0.501 nan 8.270 nan 0.000 0.558 358 K N 0.307 120.691 120.400 -0.028 0.000 2.527 358 K HA -0.043 4.270 4.320 -0.013 0.000 0.278 358 K C 0.452 177.058 176.600 0.010 0.000 0.981 358 K CA 1.477 57.754 56.287 -0.018 0.000 1.009 358 K CB 0.048 32.543 32.500 -0.008 0.000 0.895 358 K HN 0.773 nan 8.250 nan 0.000 0.493 359 G N 2.209 111.024 108.800 0.026 0.000 2.160 359 G HA2 -0.263 3.689 3.960 -0.013 0.000 0.244 359 G HA3 -0.263 3.689 3.960 -0.013 0.000 0.244 359 G C -0.222 174.781 174.900 0.172 0.000 1.022 359 G CA 0.425 45.578 45.100 0.089 0.000 0.741 359 G HN 0.832 nan 8.290 nan 0.000 0.508 360 S N -0.465 115.299 115.700 0.107 0.000 2.422 360 S HA 0.716 5.178 4.470 -0.013 0.000 0.308 360 S C 0.043 174.711 174.600 0.112 0.000 1.097 360 S CA -0.884 57.410 58.200 0.157 0.000 1.099 360 S CB 2.240 65.469 63.200 0.049 0.000 0.976 360 S HN 1.136 nan 8.310 nan 0.000 0.471 361 L N 3.640 124.993 121.223 0.217 0.000 2.397 361 L HA 0.687 5.019 4.340 -0.013 0.000 0.271 361 L C 0.223 177.029 176.870 -0.106 0.000 1.148 361 L CA 0.945 55.761 54.840 -0.040 0.000 0.825 361 L CB 1.450 43.322 42.059 -0.313 0.000 1.117 361 L HN 0.984 nan 8.230 nan 0.000 0.456 362 T N 4.327 118.665 114.554 -0.359 0.000 2.982 362 T HA 0.572 4.915 4.350 -0.013 0.000 0.321 362 T C -1.310 173.003 174.700 -0.644 0.000 1.229 362 T CA -0.307 61.396 62.100 -0.662 0.000 1.044 362 T CB 0.344 69.008 68.868 -0.339 0.000 1.184 362 T HN 0.472 nan 8.240 nan 0.000 0.477 363 F N 1.121 120.249 119.950 -1.371 0.000 3.016 363 F HA 0.786 5.305 4.527 -0.012 0.000 0.324 363 F C 0.119 175.599 175.800 -0.533 0.000 1.196 363 F CA -0.037 57.574 58.000 -0.647 0.000 0.929 363 F CB 1.820 40.700 39.000 -0.199 0.000 1.440 363 F HN 0.889 nan 8.300 nan 0.000 0.505 364 G N -0.460 108.108 108.800 -0.387 0.000 2.721 364 G HA2 0.557 4.509 3.960 -0.013 0.000 0.296 364 G HA3 0.557 4.509 3.960 -0.013 0.000 0.296 364 G C -1.826 172.993 174.900 -0.136 0.000 1.383 364 G CA -0.352 44.667 45.100 -0.134 0.000 0.788 364 G HN 0.949 nan 8.290 nan 0.000 0.500 365 G N -1.569 107.207 108.800 -0.040 0.000 2.571 365 G HA2 0.581 4.533 3.960 -0.013 0.000 0.304 365 G HA3 0.581 4.533 3.960 -0.013 0.000 0.304 365 G C 1.021 175.933 174.900 0.020 0.000 1.314 365 G CA 0.561 45.633 45.100 -0.047 0.000 0.975 365 G HN 1.440 nan 8.290 nan 0.000 0.485 366 G N 1.559 110.347 108.800 -0.020 0.000 2.759 366 G HA2 -0.235 3.717 3.960 -0.013 0.000 0.224 366 G HA3 -0.235 3.717 3.960 -0.013 0.000 0.224 366 G C -0.656 174.377 174.900 0.222 0.000 1.173 366 G CA 1.389 46.543 45.100 0.090 0.000 0.770 366 G HN 0.572 nan 8.290 nan 0.000 0.626 367 P HA 0.160 nan 4.420 nan 0.000 0.261 367 P C -0.173 177.209 177.300 0.136 0.000 1.650 367 P CA -0.229 62.941 63.100 0.118 0.000 0.846 367 P CB -0.567 31.183 31.700 0.083 0.000 1.758 368 N N -0.896 117.932 118.700 0.212 0.000 2.721 368 N HA -0.181 4.551 4.740 -0.013 0.000 0.249 368 N C -0.218 175.407 175.510 0.192 0.000 1.072 368 N CA 0.714 53.814 53.050 0.082 0.000 0.710 368 N CB -1.480 36.853 38.487 -0.256 0.000 0.993 368 N HN 0.389 nan 8.380 nan 0.000 0.547 369 I N 0.706 121.369 120.570 0.156 0.000 2.441 369 I HA 0.240 4.402 4.170 -0.013 0.000 0.287 369 I C 0.603 176.837 176.117 0.194 0.000 1.049 369 I CA -0.275 61.010 61.300 -0.026 0.000 1.381 369 I CB 1.570 39.326 38.000 -0.407 0.000 1.409 369 I HN -0.136 nan 8.210 nan 0.000 0.523 370 V N 8.407 128.458 119.914 0.229 0.000 2.668 370 V HA 0.549 4.661 4.120 -0.013 0.000 0.304 370 V C -1.243 175.057 176.094 0.343 0.000 1.071 370 V CA -0.317 62.129 62.300 0.243 0.000 0.894 370 V CB 1.627 33.585 31.823 0.225 0.000 1.008 370 V HN 0.839 nan 8.190 nan 0.000 0.425 371 W N 5.660 127.131 121.300 0.284 0.000 2.736 371 W HA 0.897 5.551 4.660 -0.011 0.000 0.355 371 W C -1.427 175.256 176.519 0.274 0.000 1.102 371 W CA -0.854 56.687 57.345 0.327 0.000 1.164 371 W CB 1.720 31.436 29.460 0.426 0.000 1.422 371 W HN 0.731 nan 8.180 nan 0.000 0.572 372 Q N 1.101 121.264 119.800 0.605 0.000 2.352 372 Q HA 0.508 4.840 4.340 -0.013 0.000 0.270 372 Q C -1.851 174.464 176.000 0.525 0.000 1.006 372 Q CA -0.681 55.356 55.803 0.390 0.000 0.880 372 Q CB 2.046 30.885 28.738 0.168 0.000 1.392 372 Q HN 0.358 nan 8.270 nan 0.000 0.401 373 I N 2.090 122.990 120.570 0.550 0.000 2.354 373 I HA 0.464 4.626 4.170 -0.013 0.000 0.292 373 I C -0.762 175.590 176.117 0.393 0.000 0.989 373 I CA -0.469 61.120 61.300 0.483 0.000 1.188 373 I CB 1.501 39.897 38.000 0.660 0.000 1.342 373 I HN 0.846 nan 8.210 nan 0.000 0.457 374 D N 8.620 129.157 120.400 0.228 0.000 2.404 374 D HA 0.376 5.008 4.640 -0.013 0.000 0.267 374 D C -1.985 174.332 176.300 0.028 0.000 1.194 374 D CA -1.957 52.131 54.000 0.145 0.000 0.910 374 D CB 2.067 42.983 40.800 0.194 0.000 1.090 374 D HN 0.085 nan 8.370 nan 0.000 0.511 375 P HA -0.133 nan 4.420 nan 0.000 0.215 375 P C 1.287 178.544 177.300 -0.071 0.000 1.157 375 P CA 1.170 64.173 63.100 -0.162 0.000 0.868 375 P CB 0.478 31.965 31.700 -0.355 0.000 0.788 376 K N -0.367 120.013 120.400 -0.034 0.000 2.097 376 K HA -0.047 4.265 4.320 -0.013 0.000 0.205 376 K C 1.991 178.616 176.600 0.042 0.000 1.050 376 K CA 1.380 57.668 56.287 0.002 0.000 0.938 376 K CB -0.656 31.852 32.500 0.013 0.000 0.718 376 K HN -0.060 nan 8.250 nan 0.000 0.442 377 A N 0.073 122.934 122.820 0.069 0.000 2.014 377 A HA 0.119 4.431 4.320 -0.013 0.000 0.218 377 A C 1.438 179.050 177.584 0.046 0.000 1.163 377 A CA 1.135 53.233 52.037 0.102 0.000 0.652 377 A CB -0.681 18.428 19.000 0.182 0.000 0.808 377 A HN 0.543 nan 8.150 nan 0.000 0.449 378 G N -1.471 107.323 108.800 -0.010 0.000 2.212 378 G HA2 -0.154 3.798 3.960 -0.013 0.000 0.255 378 G HA3 -0.154 3.798 3.960 -0.013 0.000 0.255 378 G C -0.230 174.563 174.900 -0.178 0.000 1.062 378 G CA 0.426 45.500 45.100 -0.042 0.000 0.815 378 G HN 0.628 nan 8.290 nan 0.000 0.497 379 L N -1.039 120.066 121.223 -0.197 0.000 2.393 379 L HA 0.796 5.128 4.340 -0.013 0.000 0.260 379 L C 0.631 177.461 176.870 -0.067 0.000 1.002 379 L CA -1.071 53.600 54.840 -0.283 0.000 0.818 379 L CB 2.336 44.032 42.059 -0.607 0.000 1.369 379 L HN 0.563 nan 8.230 nan 0.000 0.412 380 C N -0.993 118.307 119.300 0.000 0.000 2.707 380 C HA 1.006 5.458 4.460 -0.013 0.000 0.313 380 C C 0.090 175.186 174.990 0.176 0.000 1.209 380 C CA -0.583 58.525 59.018 0.150 0.000 1.635 380 C CB 1.213 29.080 27.740 0.212 0.000 2.206 380 C HN 0.921 nan 8.230 nan 0.000 0.485 381 T N 0.055 114.790 114.554 0.302 0.000 2.900 381 T HA 0.726 5.068 4.350 -0.013 0.000 0.295 381 T C -1.299 173.717 174.700 0.528 0.000 1.044 381 T CA -0.494 61.852 62.100 0.410 0.000 0.995 381 T CB 1.627 70.711 68.868 0.360 0.000 1.072 381 T HN 1.332 nan 8.240 nan 0.000 0.473 382 L N 2.371 123.937 121.223 0.572 0.000 2.457 382 L HA 0.793 5.125 4.340 -0.013 0.000 0.266 382 L C -0.459 176.666 176.870 0.426 0.000 0.979 382 L CA -0.708 54.447 54.840 0.526 0.000 0.857 382 L CB 1.070 43.418 42.059 0.482 0.000 1.213 382 L HN 1.099 nan 8.230 nan 0.000 0.418 383 A N 4.897 127.982 122.820 0.442 0.000 2.252 383 A HA 0.611 4.923 4.320 -0.013 0.000 0.309 383 A C -1.186 176.558 177.584 0.267 0.000 1.285 383 A CA -0.185 52.025 52.037 0.288 0.000 0.900 383 A CB -0.058 19.243 19.000 0.501 0.000 1.157 383 A HN 0.624 nan 8.150 nan 0.000 0.536 384 F N 2.854 122.775 119.950 -0.048 0.000 2.427 384 F HA 0.697 5.216 4.527 -0.013 0.000 0.348 384 F C -0.886 174.776 175.800 -0.231 0.000 1.125 384 F CA -0.351 57.633 58.000 -0.027 0.000 0.989 384 F CB 1.082 40.056 39.000 -0.042 0.000 1.165 384 F HN 0.554 nan 8.300 nan 0.000 0.442 385 F N 2.274 122.320 119.950 0.160 0.000 2.654 385 F HA 0.500 5.020 4.527 -0.013 0.000 0.334 385 F C -0.293 175.604 175.800 0.162 0.000 1.078 385 F CA -0.825 57.281 58.000 0.176 0.000 0.986 385 F CB 1.560 40.607 39.000 0.079 0.000 1.362 385 F HN 0.135 nan 8.300 nan 0.000 0.498 386 Q N 2.391 122.409 119.800 0.364 0.000 3.075 386 Q HA 0.386 4.718 4.340 -0.013 0.000 0.318 386 Q C -1.677 174.436 176.000 0.188 0.000 0.907 386 Q CA -0.218 55.733 55.803 0.247 0.000 0.882 386 Q CB 1.816 30.696 28.738 0.236 0.000 1.386 386 Q HN 0.507 nan 8.270 nan 0.000 0.408 387 L N 0.462 121.775 121.223 0.151 0.000 2.528 387 L HA 0.454 4.786 4.340 -0.013 0.000 0.267 387 L C -0.938 175.944 176.870 0.019 0.000 0.961 387 L CA -0.015 54.865 54.840 0.067 0.000 0.866 387 L CB 1.694 43.768 42.059 0.025 0.000 1.248 387 L HN 0.036 nan 8.230 nan 0.000 0.404 388 E N 5.560 125.772 120.200 0.021 0.000 2.212 388 E HA 0.569 4.911 4.350 -0.013 0.000 0.270 388 E C -2.582 173.904 176.600 -0.189 0.000 0.956 388 E CA -1.717 54.699 56.400 0.026 0.000 0.825 388 E CB 1.811 31.604 29.700 0.156 0.000 1.167 388 E HN 0.383 nan 8.360 nan 0.000 0.400 389 P HA 0.052 nan 4.420 nan 0.000 0.279 389 P C 0.047 177.366 177.300 0.032 0.000 1.276 389 P CA -0.590 62.523 63.100 0.022 0.000 0.801 389 P CB 0.801 32.527 31.700 0.045 0.000 1.127 390 W N 1.629 122.885 121.300 -0.074 0.000 2.123 390 W HA -0.023 4.631 4.660 -0.011 0.000 0.351 390 W C 0.341 176.786 176.519 -0.123 0.000 1.292 390 W CA 0.644 57.929 57.345 -0.101 0.000 1.263 390 W CB -0.432 28.974 29.460 -0.091 0.000 1.165 390 W HN 0.658 nan 8.180 nan 0.000 0.590 391 N N 2.621 120.513 118.700 -1.346 0.000 2.754 391 N HA -0.283 4.449 4.740 -0.013 0.000 0.248 391 N C -0.994 174.183 175.510 -0.555 0.000 1.093 391 N CA 1.446 53.841 53.050 -1.092 0.000 0.699 391 N CB -1.654 36.377 38.487 -0.760 0.000 1.016 391 N HN 0.529 nan 8.380 nan 0.000 0.552 392 D N -0.752 119.344 120.400 -0.506 0.000 2.414 392 D HA 0.168 4.800 4.640 -0.013 0.000 0.242 392 D C -1.081 175.009 176.300 -0.350 0.000 1.129 392 D CA -1.421 52.358 54.000 -0.368 0.000 0.885 392 D CB 0.912 41.490 40.800 -0.371 0.000 1.198 392 D HN 0.126 nan 8.370 nan 0.000 0.437 393 P HA -0.133 nan 4.420 nan 0.000 0.216 393 P C 1.411 178.570 177.300 -0.235 0.000 1.153 393 P CA 0.932 63.898 63.100 -0.223 0.000 0.848 393 P CB -0.063 31.536 31.700 -0.168 0.000 0.787 394 V N -2.944 116.819 119.914 -0.252 0.000 2.488 394 V HA -0.178 3.935 4.120 -0.013 0.000 0.246 394 V C 2.104 177.991 176.094 -0.345 0.000 1.046 394 V CA 1.703 63.849 62.300 -0.257 0.000 1.053 394 V CB -1.768 29.920 31.823 -0.225 0.000 0.679 394 V HN 0.085 nan 8.190 nan 0.000 0.458 395 C N 0.392 119.394 119.300 -0.497 0.000 2.429 395 C HA -0.062 4.391 4.460 -0.013 0.000 0.277 395 C C 2.946 177.671 174.990 -0.441 0.000 1.262 395 C CA 1.766 60.308 59.018 -0.793 0.000 1.733 395 C CB -1.326 25.722 27.740 -1.154 0.000 2.010 395 C HN 0.725 nan 8.230 nan 0.000 0.483 396 R N 0.956 121.242 120.500 -0.356 0.000 2.081 396 R HA -0.142 4.190 4.340 -0.013 0.000 0.235 396 R C 1.741 177.977 176.300 -0.107 0.000 1.131 396 R CA 2.099 58.069 56.100 -0.217 0.000 0.960 396 R CB -0.461 29.690 30.300 -0.249 0.000 0.856 396 R HN 0.435 nan 8.270 nan 0.000 0.436 397 D N -0.122 120.190 120.400 -0.147 0.000 2.084 397 D HA -0.139 4.493 4.640 -0.013 0.000 0.194 397 D C 1.748 178.011 176.300 -0.063 0.000 0.990 397 D CA 1.091 55.023 54.000 -0.114 0.000 0.826 397 D CB -0.029 40.683 40.800 -0.147 0.000 0.971 397 D HN 0.095 nan 8.370 nan 0.000 0.453 398 L N 0.384 121.539 121.223 -0.113 0.000 2.017 398 L HA -0.127 4.205 4.340 -0.013 0.000 0.208 398 L C 2.525 179.604 176.870 0.347 0.000 1.073 398 L CA 1.572 56.347 54.840 -0.109 0.000 0.745 398 L CB -1.255 40.468 42.059 -0.560 0.000 0.894 398 L HN 0.074 nan 8.230 nan 0.000 0.432 399 T N -1.329 113.455 114.554 0.383 0.000 2.788 399 T HA -0.218 4.124 4.350 -0.013 0.000 0.268 399 T C 2.149 177.137 174.700 0.480 0.000 1.044 399 T CA 1.286 63.735 62.100 0.581 0.000 1.139 399 T CB -0.130 68.995 68.868 0.428 0.000 0.867 399 T HN 0.199 nan 8.240 nan 0.000 0.454 400 R N 0.578 121.239 120.500 0.269 0.000 2.066 400 R HA -0.099 4.234 4.340 -0.013 0.000 0.232 400 R C 2.920 179.296 176.300 0.128 0.000 1.131 400 R CA 1.876 58.082 56.100 0.177 0.000 0.955 400 R CB -0.445 29.866 30.300 0.018 0.000 0.851 400 R HN 0.549 nan 8.270 nan 0.000 0.432 401 T N -1.468 113.142 114.554 0.094 0.000 2.951 401 T HA -0.125 4.217 4.350 -0.013 0.000 0.268 401 T C 1.654 176.495 174.700 0.236 0.000 1.073 401 T CA 0.829 62.965 62.100 0.059 0.000 1.134 401 T CB -0.365 68.520 68.868 0.027 0.000 0.884 401 T HN 0.245 nan 8.240 nan 0.000 0.479 402 F N 2.743 122.854 119.950 0.269 0.000 2.046 402 F HA 0.015 4.533 4.527 -0.014 0.000 0.297 402 F C 2.158 178.097 175.800 0.232 0.000 1.123 402 F CA 1.614 59.778 58.000 0.273 0.000 1.199 402 F CB -0.697 38.520 39.000 0.362 0.000 0.972 402 F HN 0.201 nan 8.300 nan 0.000 0.474 403 E N -0.764 119.245 120.200 -0.319 0.000 2.051 403 E HA -0.257 4.085 4.350 -0.013 0.000 0.192 403 E C 2.056 178.615 176.600 -0.068 0.000 0.991 403 E CA 1.706 57.935 56.400 -0.285 0.000 0.799 403 E CB -0.531 29.275 29.700 0.177 0.000 0.748 403 E HN 0.572 nan 8.360 nan 0.000 0.449 404 H N 0.329 119.231 119.070 -0.281 0.000 2.357 404 H HA -0.175 4.375 4.556 -0.011 0.000 0.296 404 H C 1.965 177.236 175.328 -0.095 0.000 1.108 404 H CA 1.788 57.644 56.048 -0.321 0.000 1.273 404 H CB -0.178 29.338 29.762 -0.409 0.000 1.367 404 H HN 0.231 nan 8.280 nan 0.000 0.498 405 A N 0.485 123.337 122.820 0.054 0.000 1.855 405 A HA -0.109 4.203 4.320 -0.013 0.000 0.215 405 A C 2.332 179.913 177.584 -0.005 0.000 1.191 405 A CA 1.711 53.770 52.037 0.037 0.000 0.613 405 A CB -0.669 18.370 19.000 0.066 0.000 0.829 405 A HN 0.497 nan 8.150 nan 0.000 0.442 406 I N -3.664 116.857 120.570 -0.081 0.000 2.353 406 I HA -0.134 4.028 4.170 -0.013 0.000 0.248 406 I C 2.193 178.294 176.117 -0.027 0.000 1.119 406 I CA 1.381 62.598 61.300 -0.139 0.000 1.417 406 I CB -0.971 36.859 38.000 -0.282 0.000 1.078 406 I HN 0.268 nan 8.210 nan 0.000 0.421 407 Y N 1.552 121.817 120.300 -0.059 0.000 2.207 407 Y HA -0.152 4.391 4.550 -0.012 0.000 0.287 407 Y C 2.764 178.700 175.900 0.060 0.000 1.156 407 Y CA 1.911 60.030 58.100 0.032 0.000 1.182 407 Y CB -0.545 37.939 38.460 0.040 0.000 0.979 407 Y HN 0.302 nan 8.280 nan 0.000 0.521 408 A N -0.400 122.523 122.820 0.171 0.000 1.873 408 A HA -0.249 4.063 4.320 -0.013 0.000 0.215 408 A C 2.148 179.775 177.584 0.073 0.000 1.186 408 A CA 1.752 53.851 52.037 0.104 0.000 0.616 408 A CB -0.753 18.289 19.000 0.069 0.000 0.823 408 A HN 0.517 nan 8.150 nan 0.000 0.442 409 Q N -2.046 117.788 119.800 0.056 0.000 2.079 409 Q HA -0.202 4.130 4.340 -0.013 0.000 0.200 409 Q C 1.939 177.969 176.000 0.050 0.000 0.974 409 Q CA 1.823 57.647 55.803 0.036 0.000 0.840 409 Q CB -0.302 28.442 28.738 0.009 0.000 0.898 409 Q HN 0.749 nan 8.270 nan 0.000 0.430 410 Y N 1.571 121.840 120.300 -0.052 0.000 2.084 410 Y HA -0.222 4.320 4.550 -0.014 0.000 0.279 410 Y C 2.077 177.957 175.900 -0.033 0.000 1.119 410 Y CA 2.267 60.330 58.100 -0.061 0.000 1.101 410 Y CB -0.217 38.170 38.460 -0.121 0.000 0.989 410 Y HN 0.227 nan 8.280 nan 0.000 0.484 411 Q N -0.073 119.692 119.800 -0.058 0.000 2.280 411 Q HA 0.088 4.420 4.340 -0.013 0.000 0.202 411 Q C -0.281 175.678 176.000 -0.067 0.000 0.903 411 Q CA 0.287 56.003 55.803 -0.144 0.000 0.948 411 Q CB 0.163 28.961 28.738 0.100 0.000 1.058 411 Q HN 0.611 nan 8.270 nan 0.000 0.493 412 Q N 0.160 119.934 119.800 -0.044 0.000 2.409 412 Q HA 0.445 4.778 4.340 -0.013 0.000 0.345 412 Q C -0.606 175.380 176.000 -0.024 0.000 0.847 412 Q CA -0.226 55.567 55.803 -0.017 0.000 1.092 412 Q CB 1.843 30.594 28.738 0.022 0.000 1.377 412 Q HN 0.426 nan 8.270 nan 0.000 0.399 413 G N 0.000 108.769 108.800 -0.052 0.000 5.446 413 G HA2 0.000 3.952 3.960 -0.013 0.000 0.244 413 G HA3 0.000 3.952 3.960 -0.013 0.000 0.244 413 G CA 0.000 45.076 45.100 -0.040 0.000 0.502 413 G HN 0.000 nan 8.290 nan 0.000 0.925