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 1w2b_1_C DATA FIRST_RESID 1 DATA SEQUENCE MQATIYDLDG NTDGEVDLPD VFETPVRSDL IGKAVRAAQA NRKQDYGSDE DATA SEQUENCE YAGLRTPAES FGSGRGQAHV PKLDGRARRV PQAVKGRSAH PPKTEKDRSL DATA SEQUENCE DLNDKERQLA VRSALAATAD ADLVADRGHE FDRDEVPVVV SDDFEDLVKT DATA SEQUENCE QEVVSLLEAL DVHADIDRAD ETKIKAGQGS ARGRKYRRPA SILFVTSDEP DATA SEQUENCE STAARNLAGA DVATASEVNT EDLAPGGAPG RLTVFTESAL AEVAER VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.258 176.300 -0.071 0.000 1.140 1 M CA 0.000 55.271 55.300 -0.049 0.000 0.988 1 M CB 0.000 32.570 32.600 -0.050 0.000 1.302 2 Q N 1.079 120.838 119.800 -0.069 0.000 2.271 2 Q HA 0.776 5.116 4.340 -0.000 0.000 0.258 2 Q C -0.959 174.982 176.000 -0.097 0.000 0.936 2 Q CA -0.508 55.250 55.803 -0.076 0.000 0.909 2 Q CB 1.751 30.455 28.738 -0.057 0.000 1.253 2 Q HN 0.568 nan 8.270 nan 0.000 0.440 3 A N 2.101 124.852 122.820 -0.116 0.000 2.304 3 A HA 0.586 4.906 4.320 -0.000 0.000 0.314 3 A C -0.526 177.002 177.584 -0.094 0.000 1.187 3 A CA -0.767 51.191 52.037 -0.131 0.000 0.810 3 A CB 0.776 19.655 19.000 -0.202 0.000 1.183 3 A HN 0.649 nan 8.150 nan 0.000 0.487 4 T N 4.214 118.734 114.554 -0.057 0.000 2.723 4 T HA 0.359 4.709 4.350 -0.000 0.000 0.297 4 T C 0.496 175.151 174.700 -0.075 0.000 0.925 4 T CA 0.319 62.363 62.100 -0.093 0.000 1.030 4 T CB -0.359 68.453 68.868 -0.093 0.000 0.905 4 T HN 0.461 nan 8.240 nan 0.000 0.502 5 I N 3.056 123.543 120.570 -0.138 0.000 2.882 5 I HA 0.284 4.454 4.170 -0.000 0.000 0.286 5 I C -0.353 175.639 176.117 -0.209 0.000 1.139 5 I CA -0.403 60.858 61.300 -0.065 0.000 1.379 5 I CB 0.497 38.460 38.000 -0.063 0.000 1.410 5 I HN 0.529 nan 8.210 nan 0.000 0.594 6 Y N 1.863 122.137 120.300 -0.044 0.000 2.545 6 Y HA 0.279 4.829 4.550 -0.000 0.000 0.348 6 Y C -0.102 175.786 175.900 -0.020 0.000 1.002 6 Y CA -1.077 57.001 58.100 -0.037 0.000 1.039 6 Y CB 1.406 39.833 38.460 -0.055 0.000 1.271 6 Y HN 0.549 nan 8.280 nan 0.000 0.467 7 D N 0.786 121.264 120.400 0.130 0.000 2.440 7 D HA 0.159 4.799 4.640 -0.000 0.000 0.258 7 D C 0.385 176.748 176.300 0.105 0.000 1.092 7 D CA -0.510 53.544 54.000 0.090 0.000 1.016 7 D CB 1.225 42.056 40.800 0.050 0.000 1.141 7 D HN 0.603 nan 8.370 nan 0.000 0.552 8 L N -0.097 121.183 121.223 0.095 0.000 2.749 8 L HA -0.040 4.300 4.340 -0.000 0.000 0.245 8 L C 0.621 177.537 176.870 0.077 0.000 1.156 8 L CA 0.684 55.584 54.840 0.099 0.000 0.890 8 L CB -0.428 41.699 42.059 0.112 0.000 1.036 8 L HN 0.323 nan 8.230 nan 0.000 0.441 9 D N -0.280 120.164 120.400 0.073 0.000 2.479 9 D HA 0.115 4.755 4.640 -0.000 0.000 0.216 9 D C 1.417 177.760 176.300 0.072 0.000 1.110 9 D CA 0.854 54.890 54.000 0.060 0.000 0.841 9 D CB 1.184 42.012 40.800 0.048 0.000 1.040 9 D HN 0.294 nan 8.370 nan 0.000 0.505 10 G N 1.860 110.725 108.800 0.109 0.000 2.142 10 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.225 10 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.225 10 G C -0.102 174.942 174.900 0.239 0.000 1.015 10 G CA -0.389 44.805 45.100 0.157 0.000 0.716 10 G HN 0.136 nan 8.290 nan 0.000 0.508 11 N N 1.005 119.810 118.700 0.176 0.000 2.362 11 N HA 0.559 5.299 4.740 -0.000 0.000 0.298 11 N C 0.673 176.140 175.510 -0.071 0.000 1.048 11 N CA 0.277 53.373 53.050 0.076 0.000 0.858 11 N CB 1.481 39.984 38.487 0.027 0.000 1.218 11 N HN 0.478 nan 8.380 nan 0.000 0.488 12 T N -1.494 112.919 114.554 -0.235 0.000 2.856 12 T HA 0.032 4.382 4.350 -0.000 0.000 0.329 12 T C 0.006 174.544 174.700 -0.270 0.000 1.094 12 T CA -0.110 61.697 62.100 -0.488 0.000 1.112 12 T CB 0.768 69.418 68.868 -0.363 0.000 1.009 12 T HN 0.469 nan 8.240 nan 0.000 0.550 13 D N 0.801 121.037 120.400 -0.273 0.000 2.752 13 D HA 0.366 5.006 4.640 -0.000 0.000 0.242 13 D C 0.740 176.961 176.300 -0.131 0.000 1.295 13 D CA 0.565 54.477 54.000 -0.148 0.000 0.846 13 D CB 0.215 40.957 40.800 -0.097 0.000 1.454 13 D HN 1.184 nan 8.370 nan 0.000 0.535 14 G N 2.732 111.460 108.800 -0.121 0.000 2.562 14 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.250 14 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.250 14 G C -0.378 174.453 174.900 -0.115 0.000 1.269 14 G CA 0.511 45.553 45.100 -0.097 0.000 0.919 14 G HN 0.732 nan 8.290 nan 0.000 0.574 15 E N -3.148 116.998 120.200 -0.089 0.000 2.403 15 E HA 0.621 4.971 4.350 -0.000 0.000 0.280 15 E C -1.295 175.261 176.600 -0.073 0.000 1.101 15 E CA -1.029 55.317 56.400 -0.091 0.000 0.856 15 E CB 1.381 31.026 29.700 -0.092 0.000 1.303 15 E HN 1.121 nan 8.360 nan 0.000 0.441 16 V N 0.233 120.099 119.914 -0.081 0.000 3.141 16 V HA 0.348 4.468 4.120 -0.000 0.000 0.312 16 V C -0.993 175.045 176.094 -0.093 0.000 1.157 16 V CA -1.022 61.232 62.300 -0.077 0.000 1.041 16 V CB 2.048 33.825 31.823 -0.077 0.000 1.071 16 V HN 0.700 nan 8.190 nan 0.000 0.441 17 D N 2.215 122.566 120.400 -0.083 0.000 2.317 17 D HA 0.246 4.886 4.640 -0.000 0.000 0.252 17 D C -0.240 175.983 176.300 -0.129 0.000 1.174 17 D CA -0.184 53.764 54.000 -0.086 0.000 0.866 17 D CB 1.812 42.578 40.800 -0.056 0.000 1.127 17 D HN 0.314 nan 8.370 nan 0.000 0.467 18 L N 6.106 127.230 121.223 -0.165 0.000 2.456 18 L HA 0.160 4.500 4.340 -0.000 0.000 0.277 18 L C -2.018 174.761 176.870 -0.153 0.000 1.124 18 L CA -1.032 53.645 54.840 -0.271 0.000 0.880 18 L CB 0.029 41.908 42.059 -0.300 0.000 1.192 18 L HN 0.152 nan 8.230 nan 0.000 0.463 19 P HA -0.078 nan 4.420 nan 0.000 0.266 19 P C -0.042 177.341 177.300 0.139 0.000 1.180 19 P CA 0.012 63.140 63.100 0.047 0.000 0.765 19 P CB 0.667 32.438 31.700 0.118 0.000 0.806 20 D N 1.402 121.859 120.400 0.095 0.000 2.127 20 D HA -0.177 4.463 4.640 -0.000 0.000 0.190 20 D C 1.938 178.299 176.300 0.102 0.000 1.000 20 D CA 2.082 56.130 54.000 0.081 0.000 0.839 20 D CB -1.118 39.710 40.800 0.046 0.000 0.955 20 D HN 0.371 nan 8.370 nan 0.000 0.446 21 V N -0.532 119.434 119.914 0.086 0.000 2.418 21 V HA -0.310 3.810 4.120 -0.000 0.000 0.258 21 V C 1.960 178.019 176.094 -0.057 0.000 1.088 21 V CA 1.646 63.943 62.300 -0.005 0.000 1.091 21 V CB -1.413 30.371 31.823 -0.064 0.000 0.669 21 V HN 0.028 nan 8.190 nan 0.000 0.461 22 F N 1.220 121.147 119.950 -0.037 0.000 2.788 22 F HA 0.176 4.703 4.527 -0.000 0.000 0.300 22 F C 2.106 177.885 175.800 -0.035 0.000 1.229 22 F CA 1.201 59.171 58.000 -0.049 0.000 1.446 22 F CB -0.487 38.455 39.000 -0.097 0.000 1.118 22 F HN 0.353 nan 8.300 nan 0.000 0.579 23 E N -1.608 118.644 120.200 0.086 0.000 2.562 23 E HA 0.070 4.420 4.350 -0.000 0.000 0.214 23 E C 0.499 177.109 176.600 0.017 0.000 0.979 23 E CA -0.020 56.411 56.400 0.052 0.000 1.002 23 E CB 0.447 30.174 29.700 0.045 0.000 1.048 23 E HN 0.027 nan 8.360 nan 0.000 0.488 24 T N 4.681 119.231 114.554 -0.008 0.000 2.908 24 T HA 0.027 4.377 4.350 -0.000 0.000 0.301 24 T C -2.191 172.500 174.700 -0.015 0.000 1.019 24 T CA -0.720 61.368 62.100 -0.020 0.000 1.152 24 T CB 0.402 69.242 68.868 -0.047 0.000 0.966 24 T HN 0.067 nan 8.240 nan 0.000 0.540 25 P HA 0.056 nan 4.420 nan 0.000 0.266 25 P C -0.380 176.915 177.300 -0.007 0.000 1.195 25 P CA -0.281 62.817 63.100 -0.003 0.000 0.768 25 P CB 0.439 32.138 31.700 -0.001 0.000 0.838 26 V N 4.763 124.676 119.914 -0.002 0.000 2.446 26 V HA 0.046 4.166 4.120 -0.000 0.000 0.276 26 V C 1.242 177.336 176.094 -0.001 0.000 1.030 26 V CA 0.436 62.735 62.300 -0.002 0.000 1.033 26 V CB -0.288 31.540 31.823 0.008 0.000 0.993 26 V HN 0.498 nan 8.190 nan 0.000 0.477 27 R N 3.961 124.459 120.500 -0.004 0.000 2.505 27 R HA 0.286 4.626 4.340 -0.000 0.000 0.284 27 R C 1.436 177.736 176.300 0.000 0.000 1.324 27 R CA 0.529 56.627 56.100 -0.002 0.000 1.432 27 R CB 0.415 30.712 30.300 -0.006 0.000 1.107 27 R HN 0.811 nan 8.270 nan 0.000 0.587 28 S N 2.338 118.040 115.700 0.004 0.000 2.380 28 S HA -0.299 4.171 4.470 -0.000 0.000 0.229 28 S C 1.509 176.112 174.600 0.005 0.000 1.050 28 S CA 2.164 60.368 58.200 0.007 0.000 1.100 28 S CB -0.275 62.930 63.200 0.009 0.000 0.984 28 S HN 0.753 nan 8.310 nan 0.000 0.434 29 D N 1.848 122.250 120.400 0.004 0.000 2.103 29 D HA -0.202 4.438 4.640 -0.000 0.000 0.190 29 D C 2.251 178.552 176.300 0.001 0.000 0.997 29 D CA 1.778 55.780 54.000 0.003 0.000 0.833 29 D CB -1.027 39.774 40.800 0.002 0.000 0.961 29 D HN 0.558 nan 8.370 nan 0.000 0.447 30 L N 0.295 121.518 121.223 -0.000 0.000 2.043 30 L HA -0.169 4.171 4.340 -0.000 0.000 0.212 30 L C 2.981 179.850 176.870 -0.002 0.000 1.075 30 L CA 0.871 55.710 54.840 -0.002 0.000 0.752 30 L CB -0.444 41.612 42.059 -0.004 0.000 0.891 30 L HN 0.056 nan 8.230 nan 0.000 0.432 31 I N -0.152 120.417 120.570 -0.002 0.000 2.127 31 I HA -0.255 3.915 4.170 -0.000 0.000 0.241 31 I C 2.667 178.785 176.117 0.003 0.000 1.075 31 I CA 1.657 62.956 61.300 -0.001 0.000 1.334 31 I CB -0.953 37.048 38.000 0.002 0.000 1.040 31 I HN 0.296 nan 8.210 nan 0.000 0.405 32 G N 0.608 109.410 108.800 0.004 0.000 2.421 32 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.216 32 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.216 32 G C 1.683 176.586 174.900 0.004 0.000 1.171 32 G CA 0.912 46.015 45.100 0.005 0.000 0.775 32 G HN 0.316 nan 8.290 nan 0.000 0.543 33 K N 0.599 121.001 120.400 0.003 0.000 2.211 33 K HA 0.008 4.328 4.320 -0.000 0.000 0.204 33 K C 2.631 179.233 176.600 0.002 0.000 1.047 33 K CA 1.255 57.543 56.287 0.002 0.000 0.935 33 K CB -0.237 32.264 32.500 0.001 0.000 0.728 33 K HN 0.259 nan 8.250 nan 0.000 0.452 34 A N 0.144 122.965 122.820 0.002 0.000 1.898 34 A HA -0.041 4.279 4.320 -0.000 0.000 0.214 34 A C 2.149 179.734 177.584 0.003 0.000 1.183 34 A CA 1.152 53.189 52.037 0.001 0.000 0.622 34 A CB -0.327 18.672 19.000 -0.001 0.000 0.824 34 A HN 0.140 nan 8.150 nan 0.000 0.444 35 V N -0.025 119.892 119.914 0.004 0.000 2.283 35 V HA -0.204 3.916 4.120 -0.000 0.000 0.243 35 V C 2.577 178.674 176.094 0.006 0.000 1.039 35 V CA 2.061 64.365 62.300 0.006 0.000 1.016 35 V CB -0.801 31.026 31.823 0.008 0.000 0.650 35 V HN 0.644 nan 8.190 nan 0.000 0.449 36 R N 0.152 120.656 120.500 0.006 0.000 2.153 36 R HA -0.266 4.074 4.340 -0.000 0.000 0.252 36 R C 2.153 178.457 176.300 0.007 0.000 1.158 36 R CA 2.043 58.147 56.100 0.006 0.000 0.975 36 R CB -0.385 29.919 30.300 0.006 0.000 0.871 36 R HN 0.532 nan 8.270 nan 0.000 0.450 37 A N 0.188 123.012 122.820 0.006 0.000 1.874 37 A HA 0.056 4.376 4.320 -0.000 0.000 0.214 37 A C 2.344 179.932 177.584 0.007 0.000 1.189 37 A CA 1.165 53.206 52.037 0.007 0.000 0.615 37 A CB -0.805 18.198 19.000 0.005 0.000 0.830 37 A HN 0.499 nan 8.150 nan 0.000 0.443 38 A N -0.286 122.538 122.820 0.006 0.000 1.896 38 A HA -0.347 3.973 4.320 -0.000 0.000 0.220 38 A C 2.140 179.729 177.584 0.007 0.000 1.206 38 A CA 2.200 54.240 52.037 0.006 0.000 0.647 38 A CB -0.876 18.127 19.000 0.006 0.000 0.828 38 A HN 0.658 nan 8.150 nan 0.000 0.455 39 Q N -1.095 118.710 119.800 0.008 0.000 2.050 39 Q HA -0.094 4.246 4.340 -0.000 0.000 0.202 39 Q C 2.512 178.517 176.000 0.009 0.000 0.980 39 Q CA 1.445 57.253 55.803 0.008 0.000 0.840 39 Q CB -0.417 28.325 28.738 0.007 0.000 0.898 39 Q HN 0.715 nan 8.270 nan 0.000 0.424 40 A N 1.840 124.667 122.820 0.011 0.000 1.865 40 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 40 A C 1.739 179.333 177.584 0.017 0.000 1.191 40 A CA 1.750 53.797 52.037 0.015 0.000 0.623 40 A CB -0.746 18.263 19.000 0.015 0.000 0.826 40 A HN 0.367 nan 8.150 nan 0.000 0.444 41 N N 0.236 118.944 118.700 0.014 0.000 2.334 41 N HA -0.191 4.549 4.740 -0.000 0.000 0.187 41 N C 1.375 176.893 175.510 0.014 0.000 1.016 41 N CA 1.661 54.720 53.050 0.014 0.000 0.879 41 N CB -0.364 38.129 38.487 0.011 0.000 0.965 41 N HN 0.811 nan 8.380 nan 0.000 0.438 42 R N -0.089 120.418 120.500 0.012 0.000 2.466 42 R HA 0.301 4.641 4.340 -0.000 0.000 0.279 42 R C -0.268 176.039 176.300 0.011 0.000 0.976 42 R CA -0.273 55.833 56.100 0.011 0.000 1.081 42 R CB 0.196 30.500 30.300 0.008 0.000 1.215 42 R HN -0.228 nan 8.270 nan 0.000 0.546 43 K N 1.685 122.095 120.400 0.016 0.000 2.156 43 K HA 0.203 4.523 4.320 -0.000 0.000 0.271 43 K C -0.441 176.178 176.600 0.031 0.000 0.995 43 K CA -0.414 55.882 56.287 0.014 0.000 0.890 43 K CB 1.409 33.920 32.500 0.018 0.000 1.073 43 K HN 0.183 nan 8.250 nan 0.000 0.454 44 Q N 1.043 120.859 119.800 0.026 0.000 2.312 44 Q HA 0.196 4.536 4.340 -0.000 0.000 0.236 44 Q C -0.447 175.622 176.000 0.114 0.000 0.965 44 Q CA -0.566 55.267 55.803 0.050 0.000 0.894 44 Q CB 0.839 29.596 28.738 0.032 0.000 1.225 44 Q HN 0.462 nan 8.270 nan 0.000 0.478 45 D N 0.322 120.798 120.400 0.127 0.000 2.329 45 D HA 0.275 4.915 4.640 -0.000 0.000 0.246 45 D C -0.528 175.940 176.300 0.281 0.000 1.111 45 D CA 0.300 54.410 54.000 0.184 0.000 0.941 45 D CB 0.747 41.597 40.800 0.082 0.000 1.169 45 D HN 0.501 nan 8.370 nan 0.000 0.441 46 Y N -2.526 117.775 120.300 0.001 0.000 2.958 46 Y HA 0.618 5.168 4.550 -0.000 0.000 0.315 46 Y C -0.544 175.357 175.900 0.000 0.000 1.541 46 Y CA -1.168 56.933 58.100 0.002 0.000 1.087 46 Y CB 1.260 39.722 38.460 0.003 0.000 1.593 46 Y HN 0.576 nan 8.280 nan 0.000 0.446 47 G N 0.896 109.645 108.800 -0.084 0.000 2.326 47 G HA2 0.417 4.377 3.960 -0.000 0.000 0.299 47 G HA3 0.417 4.377 3.960 -0.000 0.000 0.299 47 G C -0.904 173.980 174.900 -0.027 0.000 1.643 47 G CA -0.603 44.387 45.100 -0.183 0.000 0.916 47 G HN 1.326 nan 8.290 nan 0.000 0.700 48 S N 1.287 116.978 115.700 -0.015 0.000 2.564 48 S HA 0.268 4.738 4.470 -0.000 0.000 0.263 48 S C 0.424 175.022 174.600 -0.003 0.000 1.378 48 S CA 0.250 58.457 58.200 0.011 0.000 0.996 48 S CB 0.994 64.198 63.200 0.006 0.000 0.881 48 S HN 0.919 nan 8.310 nan 0.000 0.555 49 D N 0.862 121.270 120.400 0.013 0.000 2.417 49 D HA 0.008 4.648 4.640 -0.000 0.000 0.250 49 D C 1.281 177.573 176.300 -0.013 0.000 1.166 49 D CA -0.049 53.961 54.000 0.016 0.000 0.881 49 D CB 0.556 41.383 40.800 0.045 0.000 1.164 49 D HN 0.551 nan 8.370 nan 0.000 0.467 50 E N 3.299 123.465 120.200 -0.057 0.000 2.113 50 E HA -0.280 4.070 4.350 -0.000 0.000 0.210 50 E C 1.229 177.688 176.600 -0.236 0.000 1.040 50 E CA 1.632 57.921 56.400 -0.184 0.000 0.847 50 E CB -0.320 29.211 29.700 -0.281 0.000 0.755 50 E HN 0.712 nan 8.360 nan 0.000 0.459 51 Y N 0.110 120.405 120.300 -0.007 0.000 2.461 51 Y HA 0.298 4.848 4.550 -0.000 0.000 0.277 51 Y C 0.808 176.703 175.900 -0.007 0.000 1.182 51 Y CA -0.275 57.821 58.100 -0.008 0.000 1.276 51 Y CB 0.341 38.797 38.460 -0.006 0.000 1.087 51 Y HN -0.101 nan 8.280 nan 0.000 0.519 52 A N 0.643 123.526 122.820 0.104 0.000 2.561 52 A HA 0.324 4.644 4.320 -0.000 0.000 0.251 52 A C 1.581 179.198 177.584 0.056 0.000 1.062 52 A CA 1.035 53.113 52.037 0.068 0.000 0.761 52 A CB -0.914 18.109 19.000 0.037 0.000 0.986 52 A HN 0.921 nan 8.150 nan 0.000 0.510 53 G N 1.315 110.147 108.800 0.053 0.000 2.159 53 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.256 53 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.256 53 G C 0.491 175.420 174.900 0.048 0.000 0.977 53 G CA 0.575 45.697 45.100 0.038 0.000 0.652 53 G HN 0.860 nan 8.290 nan 0.000 0.531 54 L N -1.301 119.972 121.223 0.084 0.000 2.717 54 L HA 0.291 4.631 4.340 -0.000 0.000 0.239 54 L C 1.791 178.694 176.870 0.056 0.000 1.086 54 L CA -0.259 54.641 54.840 0.099 0.000 0.897 54 L CB 0.232 42.420 42.059 0.215 0.000 1.214 54 L HN 0.072 nan 8.230 nan 0.000 0.508 55 R N 0.806 121.325 120.500 0.032 0.000 4.510 55 R HA 0.063 4.403 4.340 -0.000 0.000 0.170 55 R C -0.155 176.133 176.300 -0.021 0.000 1.906 55 R CA 0.268 56.352 56.100 -0.028 0.000 1.492 55 R CB -0.510 29.770 30.300 -0.033 0.000 1.383 55 R HN -0.042 nan 8.270 nan 0.000 0.823 56 T N -0.427 114.116 114.554 -0.017 0.000 2.885 56 T HA 0.337 4.687 4.350 -0.000 0.000 0.322 56 T C -2.522 172.165 174.700 -0.022 0.000 1.387 56 T CA -1.442 60.648 62.100 -0.017 0.000 1.041 56 T CB 1.670 70.535 68.868 -0.005 0.000 1.287 56 T HN 0.125 nan 8.240 nan 0.000 0.491 57 P HA 0.423 nan 4.420 nan 0.000 0.254 57 P C 0.004 177.275 177.300 -0.048 0.000 1.620 57 P CA -0.254 62.823 63.100 -0.037 0.000 1.050 57 P CB -0.280 31.396 31.700 -0.040 0.000 1.539 58 A N 0.827 123.624 122.820 -0.038 0.000 2.546 58 A HA 0.126 4.446 4.320 -0.000 0.000 0.243 58 A C 0.378 177.916 177.584 -0.077 0.000 1.063 58 A CA 0.469 52.477 52.037 -0.049 0.000 0.757 58 A CB 0.095 19.084 19.000 -0.018 0.000 0.991 58 A HN 0.266 nan 8.150 nan 0.000 0.503 59 E N 0.851 120.966 120.200 -0.142 0.000 2.336 59 E HA 0.465 4.815 4.350 -0.000 0.000 0.267 59 E C -1.031 175.426 176.600 -0.238 0.000 0.906 59 E CA -0.722 55.569 56.400 -0.183 0.000 0.781 59 E CB 2.063 31.623 29.700 -0.233 0.000 1.261 59 E HN 0.506 nan 8.360 nan 0.000 0.436 60 S N 1.178 116.775 115.700 -0.171 0.000 2.448 60 S HA 0.213 4.683 4.470 -0.000 0.000 0.320 60 S C 0.428 174.954 174.600 -0.123 0.000 1.071 60 S CA -0.542 57.605 58.200 -0.088 0.000 1.113 60 S CB -0.078 63.132 63.200 0.017 0.000 0.972 60 S HN 0.457 nan 8.310 nan 0.000 0.465 61 F N 4.346 124.269 119.950 -0.044 0.000 2.236 61 F HA 0.083 4.610 4.527 -0.000 0.000 0.302 61 F C 2.031 177.756 175.800 -0.125 0.000 1.073 61 F CA 1.162 59.123 58.000 -0.064 0.000 1.336 61 F CB -0.679 38.294 39.000 -0.045 0.000 1.040 61 F HN 0.924 nan 8.300 nan 0.000 0.507 62 G N -0.634 108.142 108.800 -0.041 0.000 2.484 62 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.225 62 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.225 62 G C -0.357 174.284 174.900 -0.432 0.000 1.250 62 G CA -0.398 44.474 45.100 -0.380 0.000 0.926 62 G HN 0.244 nan 8.290 nan 0.000 0.581 63 S N 0.402 115.898 115.700 -0.339 0.000 2.578 63 S HA 0.677 5.147 4.470 -0.000 0.000 0.283 63 S C 1.102 175.684 174.600 -0.030 0.000 1.195 63 S CA 1.002 59.146 58.200 -0.094 0.000 1.050 63 S CB 1.390 64.595 63.200 0.008 0.000 1.012 63 S HN 2.506 nan 8.310 nan 0.000 0.511 64 G N 1.666 110.467 108.800 0.002 0.000 2.813 64 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.194 64 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.194 64 G C 0.240 175.130 174.900 -0.016 0.000 1.010 64 G CA -0.234 44.864 45.100 -0.004 0.000 0.771 64 G HN 0.702 nan 8.290 nan 0.000 0.485 65 R N 0.340 120.825 120.500 -0.026 0.000 2.668 65 R HA 0.519 4.859 4.340 -0.000 0.000 0.435 65 R C 1.204 177.483 176.300 -0.036 0.000 1.059 65 R CA 0.322 56.390 56.100 -0.053 0.000 1.073 65 R CB 0.288 30.516 30.300 -0.120 0.000 1.401 65 R HN 1.338 nan 8.270 nan 0.000 0.590 66 G N 1.305 110.103 108.800 -0.003 0.000 2.321 66 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.287 66 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.287 66 G C -0.277 174.633 174.900 0.016 0.000 1.018 66 G CA 0.719 45.826 45.100 0.010 0.000 0.855 66 G HN 0.540 nan 8.290 nan 0.000 0.507 67 Q N -0.604 119.215 119.800 0.031 0.000 2.333 67 Q HA 0.694 5.034 4.340 -0.000 0.000 0.267 67 Q C 0.396 176.472 176.000 0.128 0.000 1.012 67 Q CA -0.051 55.779 55.803 0.046 0.000 0.824 67 Q CB 1.605 30.345 28.738 0.004 0.000 1.290 67 Q HN 0.818 nan 8.270 nan 0.000 0.449 68 A N 2.725 125.613 122.820 0.114 0.000 2.540 68 A HA 0.028 4.348 4.320 -0.000 0.000 0.239 68 A C -0.713 177.016 177.584 0.241 0.000 1.061 68 A CA 0.109 52.230 52.037 0.139 0.000 0.758 68 A CB -0.110 18.923 19.000 0.055 0.000 0.991 68 A HN 0.878 nan 8.150 nan 0.000 0.502 69 H N 1.339 120.438 119.070 0.048 0.000 3.524 69 H HA 0.269 4.825 4.556 -0.000 0.000 0.242 69 H C -0.554 174.804 175.328 0.050 0.000 1.328 69 H CA -0.459 55.624 56.048 0.058 0.000 1.534 69 H CB -0.491 29.295 29.762 0.040 0.000 1.689 69 H HN 0.304 nan 8.280 nan 0.000 0.537 70 V N 4.590 124.612 119.914 0.180 0.000 2.735 70 V HA 0.224 4.344 4.120 -0.000 0.000 0.310 70 V C -2.193 173.960 176.094 0.097 0.000 1.061 70 V CA -2.362 60.006 62.300 0.113 0.000 0.913 70 V CB 2.226 34.104 31.823 0.092 0.000 1.005 70 V HN 0.473 nan 8.190 nan 0.000 0.428 71 P HA 0.351 nan 4.420 nan 0.000 0.276 71 P C -0.795 176.528 177.300 0.039 0.000 1.253 71 P CA -0.042 63.069 63.100 0.020 0.000 0.766 71 P CB 0.444 32.146 31.700 0.003 0.000 0.845 72 K N 2.475 122.902 120.400 0.045 0.000 2.395 72 K HA 0.736 5.056 4.320 -0.000 0.000 0.247 72 K C -1.333 175.298 176.600 0.051 0.000 0.973 72 K CA -0.970 55.370 56.287 0.089 0.000 0.828 72 K CB 1.893 34.519 32.500 0.208 0.000 1.272 72 K HN 0.180 nan 8.250 nan 0.000 0.439 73 L N 2.031 123.290 121.223 0.060 0.000 2.516 73 L HA 0.273 4.613 4.340 -0.000 0.000 0.267 73 L C -1.196 175.708 176.870 0.057 0.000 0.957 73 L CA 0.211 55.076 54.840 0.041 0.000 0.860 73 L CB 1.560 43.625 42.059 0.011 0.000 1.265 73 L HN 0.700 nan 8.230 nan 0.000 0.403 74 D N 3.853 124.295 120.400 0.070 0.000 3.041 74 D HA -0.173 4.467 4.640 -0.000 0.000 0.220 74 D C 0.943 177.282 176.300 0.065 0.000 1.157 74 D CA 1.658 55.694 54.000 0.060 0.000 0.876 74 D CB -1.068 39.754 40.800 0.036 0.000 1.107 74 D HN 1.245 nan 8.370 nan 0.000 0.422 75 G N 0.046 108.905 108.800 0.098 0.000 2.137 75 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.237 75 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.237 75 G C 0.159 175.096 174.900 0.061 0.000 1.002 75 G CA 0.485 45.631 45.100 0.076 0.000 0.702 75 G HN 0.588 nan 8.290 nan 0.000 0.515 76 R N -0.101 120.440 120.500 0.069 0.000 2.575 76 R HA 0.713 5.053 4.340 -0.000 0.000 0.293 76 R C 0.413 176.749 176.300 0.060 0.000 0.983 76 R CA 0.073 56.204 56.100 0.052 0.000 0.887 76 R CB 1.260 31.581 30.300 0.037 0.000 1.184 76 R HN 0.725 nan 8.270 nan 0.000 0.445 77 A N 3.475 126.328 122.820 0.055 0.000 2.371 77 A HA 0.589 4.909 4.320 -0.000 0.000 0.257 77 A C -0.295 177.311 177.584 0.037 0.000 1.089 77 A CA -0.080 51.990 52.037 0.054 0.000 0.794 77 A CB 0.614 19.645 19.000 0.051 0.000 1.029 77 A HN 0.840 nan 8.150 nan 0.000 0.488 78 R N -0.795 119.723 120.500 0.031 0.000 2.844 78 R HA 0.583 4.923 4.340 -0.000 0.000 0.264 78 R C 0.861 177.171 176.300 0.016 0.000 1.077 78 R CA -0.199 55.913 56.100 0.021 0.000 0.953 78 R CB 1.060 31.370 30.300 0.017 0.000 1.272 78 R HN 0.998 nan 8.270 nan 0.000 0.447 79 R N -0.580 119.928 120.500 0.014 0.000 1.207 79 R HA -0.225 4.115 4.340 -0.000 0.000 0.017 79 R C -0.144 176.159 176.300 0.005 0.000 0.961 79 R CA 2.019 58.126 56.100 0.012 0.000 1.977 79 R CB -2.050 28.257 30.300 0.011 0.000 0.138 79 R HN 0.429 nan 8.270 nan 0.000 0.729 80 V N 0.235 120.151 119.914 0.005 0.000 2.843 80 V HA 0.003 4.123 4.120 -0.000 0.000 0.305 80 V C -1.386 174.704 176.094 -0.008 0.000 1.120 80 V CA 0.053 62.351 62.300 -0.003 0.000 1.254 80 V CB 0.440 32.266 31.823 0.005 0.000 0.901 80 V HN 0.401 nan 8.190 nan 0.000 0.503 81 P HA -0.264 nan 4.420 nan 0.000 0.214 81 P C 1.870 179.163 177.300 -0.012 0.000 1.172 81 P CA 2.187 65.271 63.100 -0.027 0.000 0.925 81 P CB -0.199 31.473 31.700 -0.048 0.000 0.793 82 Q N -0.327 119.468 119.800 -0.008 0.000 2.522 82 Q HA -0.092 4.248 4.340 -0.000 0.000 0.216 82 Q C 0.383 176.386 176.000 0.005 0.000 0.986 82 Q CA 1.201 57.004 55.803 -0.000 0.000 0.901 82 Q CB -0.848 27.890 28.738 0.001 0.000 0.954 82 Q HN 0.126 nan 8.270 nan 0.000 0.502 83 A N 0.772 123.596 122.820 0.006 0.000 2.312 83 A HA 0.538 4.858 4.320 -0.000 0.000 0.328 83 A C -0.304 177.286 177.584 0.010 0.000 1.158 83 A CA -0.710 51.334 52.037 0.011 0.000 0.821 83 A CB 1.486 20.496 19.000 0.016 0.000 1.170 83 A HN 0.105 nan 8.150 nan 0.000 0.490 84 V N 3.440 123.361 119.914 0.012 0.000 2.655 84 V HA 0.152 4.272 4.120 -0.000 0.000 0.300 84 V C 0.434 176.535 176.094 0.013 0.000 1.044 84 V CA 0.236 62.543 62.300 0.012 0.000 1.095 84 V CB 0.464 32.294 31.823 0.013 0.000 0.952 84 V HN 0.992 nan 8.190 nan 0.000 0.485 85 K N 1.245 121.652 120.400 0.012 0.000 3.339 85 K HA -0.143 4.177 4.320 -0.000 0.000 0.299 85 K C 0.416 177.024 176.600 0.013 0.000 1.270 85 K CA 1.018 57.313 56.287 0.013 0.000 0.875 85 K CB -1.891 30.618 32.500 0.014 0.000 1.298 85 K HN 1.032 nan 8.250 nan 0.000 0.485 86 G N 0.898 109.703 108.800 0.010 0.000 2.502 86 G HA2 0.492 4.452 3.960 -0.000 0.000 0.305 86 G HA3 0.492 4.452 3.960 -0.000 0.000 0.305 86 G C 0.135 175.036 174.900 0.002 0.000 1.190 86 G CA -0.599 44.505 45.100 0.006 0.000 0.933 86 G HN 0.317 nan 8.290 nan 0.000 0.503 87 R N -0.761 119.737 120.500 -0.003 0.000 2.694 87 R HA 0.387 4.727 4.340 -0.000 0.000 0.268 87 R C 0.211 176.493 176.300 -0.030 0.000 1.061 87 R CA -0.249 55.844 56.100 -0.012 0.000 1.133 87 R CB 0.503 30.793 30.300 -0.017 0.000 1.020 87 R HN 0.287 nan 8.270 nan 0.000 0.475 88 S N 1.229 116.909 115.700 -0.033 0.000 2.505 88 S HA 0.278 4.748 4.470 -0.000 0.000 0.276 88 S C 1.238 175.782 174.600 -0.094 0.000 1.274 88 S CA -0.003 58.171 58.200 -0.042 0.000 1.053 88 S CB 0.929 64.116 63.200 -0.022 0.000 0.919 88 S HN 0.726 nan 8.310 nan 0.000 0.490 89 A N 5.085 127.823 122.820 -0.137 0.000 1.837 89 A HA -0.056 4.264 4.320 -0.000 0.000 0.216 89 A C 0.735 178.050 177.584 -0.449 0.000 1.210 89 A CA 1.242 53.086 52.037 -0.322 0.000 0.632 89 A CB -0.645 18.154 19.000 -0.334 0.000 0.843 89 A HN 0.927 nan 8.150 nan 0.000 0.448 90 H N -0.050 119.010 119.070 -0.018 0.000 2.736 90 H HA 0.399 4.955 4.556 -0.000 0.000 0.271 90 H C -2.478 172.832 175.328 -0.030 0.000 1.184 90 H CA -1.785 54.247 56.048 -0.026 0.000 1.378 90 H CB 0.274 30.023 29.762 -0.022 0.000 1.428 90 H HN 0.475 nan 8.280 nan 0.000 0.500 91 P HA 0.331 nan 4.420 nan 0.000 0.281 91 P C -2.781 174.492 177.300 -0.045 0.000 1.281 91 P CA -1.871 61.227 63.100 -0.003 0.000 0.811 91 P CB 0.852 32.537 31.700 -0.025 0.000 1.154 92 P HA 0.271 nan 4.420 nan 0.000 0.271 92 P C -0.672 176.451 177.300 -0.296 0.000 1.218 92 P CA 0.187 63.126 63.100 -0.268 0.000 0.780 92 P CB 0.368 31.830 31.700 -0.397 0.000 0.901 93 K N 0.980 121.181 120.400 -0.331 0.000 2.427 93 K HA 0.313 4.633 4.320 -0.000 0.000 0.252 93 K C 0.856 177.322 176.600 -0.224 0.000 0.931 93 K CA -0.568 55.584 56.287 -0.226 0.000 0.793 93 K CB 1.444 33.865 32.500 -0.132 0.000 1.211 93 K HN 0.203 nan 8.250 nan 0.000 0.426 94 T N 1.639 116.101 114.554 -0.152 0.000 2.652 94 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 94 T C 0.929 175.591 174.700 -0.063 0.000 1.039 94 T CA 1.747 63.794 62.100 -0.089 0.000 1.153 94 T CB -0.111 68.728 68.868 -0.048 0.000 0.863 94 T HN 0.602 nan 8.240 nan 0.000 0.428 95 E N 1.214 121.377 120.200 -0.060 0.000 2.448 95 E HA -0.030 4.320 4.350 -0.000 0.000 0.203 95 E C 0.866 177.441 176.600 -0.041 0.000 1.046 95 E CA 0.547 56.921 56.400 -0.043 0.000 0.871 95 E CB -0.229 29.445 29.700 -0.043 0.000 0.790 95 E HN 0.436 nan 8.360 nan 0.000 0.545 96 K N 1.639 122.005 120.400 -0.057 0.000 2.350 96 K HA -0.011 4.309 4.320 -0.000 0.000 0.279 96 K C -0.599 175.989 176.600 -0.021 0.000 1.027 96 K CA -0.308 55.951 56.287 -0.046 0.000 0.969 96 K CB 0.567 33.025 32.500 -0.070 0.000 0.954 96 K HN -0.187 nan 8.250 nan 0.000 0.474 97 D N 3.917 124.310 120.400 -0.012 0.000 2.441 97 D HA 0.093 4.733 4.640 -0.000 0.000 0.221 97 D C -0.157 176.148 176.300 0.009 0.000 1.156 97 D CA -0.090 53.910 54.000 0.000 0.000 0.896 97 D CB 0.478 41.277 40.800 -0.002 0.000 1.028 97 D HN 0.449 nan 8.370 nan 0.000 0.509 98 R N 1.447 121.961 120.500 0.022 0.000 2.555 98 R HA 0.123 4.463 4.340 -0.000 0.000 0.272 98 R C 0.389 176.706 176.300 0.028 0.000 1.089 98 R CA -0.262 55.858 56.100 0.034 0.000 1.126 98 R CB 0.108 30.446 30.300 0.064 0.000 1.250 98 R HN 0.258 nan 8.270 nan 0.000 0.551 99 S N 0.129 115.840 115.700 0.019 0.000 2.475 99 S HA 0.491 4.961 4.470 -0.000 0.000 0.298 99 S C -0.148 174.458 174.600 0.011 0.000 1.119 99 S CA -0.864 57.345 58.200 0.015 0.000 1.085 99 S CB 1.362 64.569 63.200 0.013 0.000 1.028 99 S HN 0.109 nan 8.310 nan 0.000 0.489 100 L N 2.540 123.769 121.223 0.010 0.000 2.317 100 L HA 0.572 4.912 4.340 -0.000 0.000 0.281 100 L C -0.593 176.280 176.870 0.006 0.000 1.024 100 L CA -0.891 53.953 54.840 0.007 0.000 0.810 100 L CB 1.491 43.554 42.059 0.008 0.000 1.240 100 L HN 0.640 nan 8.230 nan 0.000 0.427 101 D N 2.230 122.632 120.400 0.004 0.000 2.277 101 D HA 0.702 5.342 4.640 -0.000 0.000 0.250 101 D C -1.013 175.288 176.300 0.003 0.000 1.032 101 D CA -0.165 53.837 54.000 0.003 0.000 0.947 101 D CB 2.129 42.931 40.800 0.002 0.000 1.159 101 D HN 0.086 nan 8.370 nan 0.000 0.460 102 L N 1.668 122.892 121.223 0.002 0.000 2.614 102 L HA 0.337 4.677 4.340 -0.000 0.000 0.264 102 L C -1.555 175.315 176.870 0.001 0.000 0.940 102 L CA -0.626 54.214 54.840 0.001 0.000 0.903 102 L CB 1.543 43.603 42.059 0.002 0.000 1.306 102 L HN 0.167 nan 8.230 nan 0.000 0.410 103 N N 3.647 122.347 118.700 0.000 0.000 2.365 103 N HA -0.019 4.721 4.740 -0.000 0.000 0.265 103 N C 0.734 176.244 175.510 -0.000 0.000 1.288 103 N CA 0.265 53.315 53.050 0.000 0.000 0.869 103 N CB 0.492 38.979 38.487 -0.000 0.000 1.071 103 N HN 0.600 nan 8.380 nan 0.000 0.480 104 D N 2.677 123.077 120.400 0.000 0.000 2.157 104 D HA -0.222 4.418 4.640 -0.000 0.000 0.191 104 D C 1.245 177.544 176.300 -0.001 0.000 1.004 104 D CA 1.507 55.507 54.000 0.000 0.000 0.854 104 D CB 0.261 41.062 40.800 0.001 0.000 0.936 104 D HN 0.543 nan 8.370 nan 0.000 0.446 105 K N 0.683 121.082 120.400 -0.001 0.000 1.978 105 K HA -0.179 4.141 4.320 -0.000 0.000 0.214 105 K C 2.190 178.788 176.600 -0.003 0.000 1.049 105 K CA 1.051 57.337 56.287 -0.002 0.000 0.939 105 K CB -0.282 32.217 32.500 -0.001 0.000 0.721 105 K HN 0.142 nan 8.250 nan 0.000 0.441 106 E N 0.631 120.830 120.200 -0.003 0.000 2.136 106 E HA -0.292 4.058 4.350 -0.000 0.000 0.202 106 E C 2.204 178.801 176.600 -0.005 0.000 1.019 106 E CA 1.514 57.912 56.400 -0.003 0.000 0.819 106 E CB 0.019 29.718 29.700 -0.002 0.000 0.739 106 E HN 0.186 nan 8.360 nan 0.000 0.458 107 R N 0.358 120.856 120.500 -0.004 0.000 2.075 107 R HA -0.190 4.150 4.340 -0.000 0.000 0.230 107 R C 2.404 178.700 176.300 -0.008 0.000 1.140 107 R CA 2.000 58.097 56.100 -0.004 0.000 0.928 107 R CB -0.194 30.105 30.300 -0.002 0.000 0.834 107 R HN 0.185 nan 8.270 nan 0.000 0.429 108 Q N 0.221 120.017 119.800 -0.007 0.000 2.156 108 Q HA -0.245 4.095 4.340 -0.000 0.000 0.211 108 Q C 2.177 178.168 176.000 -0.016 0.000 0.995 108 Q CA 1.851 57.649 55.803 -0.010 0.000 0.877 108 Q CB -0.330 28.405 28.738 -0.006 0.000 0.920 108 Q HN 0.324 nan 8.270 nan 0.000 0.416 109 L N 0.405 121.620 121.223 -0.014 0.000 2.093 109 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 109 L C 2.150 179.006 176.870 -0.023 0.000 1.085 109 L CA 1.862 56.691 54.840 -0.018 0.000 0.755 109 L CB -0.646 41.405 42.059 -0.013 0.000 0.904 109 L HN 0.129 nan 8.230 nan 0.000 0.435 110 A N -1.098 121.711 122.820 -0.017 0.000 1.873 110 A HA -0.127 4.193 4.320 -0.000 0.000 0.215 110 A C 2.228 179.797 177.584 -0.026 0.000 1.186 110 A CA 1.878 53.904 52.037 -0.018 0.000 0.616 110 A CB -1.105 17.889 19.000 -0.011 0.000 0.823 110 A HN 0.262 nan 8.150 nan 0.000 0.442 111 V N 0.302 120.201 119.914 -0.025 0.000 2.220 111 V HA -0.391 3.729 4.120 -0.000 0.000 0.250 111 V C 2.653 178.713 176.094 -0.058 0.000 1.056 111 V CA 2.620 64.901 62.300 -0.032 0.000 1.016 111 V CB -0.997 30.811 31.823 -0.024 0.000 0.639 111 V HN 0.583 nan 8.190 nan 0.000 0.446 112 R N -0.017 120.445 120.500 -0.063 0.000 2.097 112 R HA -0.214 4.126 4.340 -0.000 0.000 0.236 112 R C 2.677 178.909 176.300 -0.114 0.000 1.135 112 R CA 1.955 57.995 56.100 -0.099 0.000 0.934 112 R CB -0.903 29.355 30.300 -0.070 0.000 0.846 112 R HN 0.514 nan 8.270 nan 0.000 0.431 113 S N 0.221 115.879 115.700 -0.071 0.000 2.359 113 S HA -0.243 4.227 4.470 -0.000 0.000 0.223 113 S C 2.103 176.664 174.600 -0.065 0.000 1.039 113 S CA 1.524 59.688 58.200 -0.059 0.000 1.042 113 S CB -0.349 62.832 63.200 -0.032 0.000 0.915 113 S HN 0.477 nan 8.310 nan 0.000 0.439 114 A N 1.571 124.360 122.820 -0.052 0.000 1.873 114 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 114 A C 2.176 179.723 177.584 -0.062 0.000 1.193 114 A CA 1.956 53.970 52.037 -0.037 0.000 0.629 114 A CB -1.200 17.786 19.000 -0.025 0.000 0.826 114 A HN 0.573 nan 8.150 nan 0.000 0.447 115 L N -0.359 120.794 121.223 -0.116 0.000 2.081 115 L HA -0.173 4.167 4.340 -0.000 0.000 0.212 115 L C 2.687 179.339 176.870 -0.364 0.000 1.080 115 L CA 2.250 56.961 54.840 -0.215 0.000 0.754 115 L CB -0.894 40.980 42.059 -0.308 0.000 0.893 115 L HN 0.403 nan 8.230 nan 0.000 0.433 116 A N -1.046 121.599 122.820 -0.292 0.000 1.929 116 A HA 0.010 4.330 4.320 -0.000 0.000 0.216 116 A C 2.427 179.996 177.584 -0.025 0.000 1.176 116 A CA 1.323 53.243 52.037 -0.196 0.000 0.628 116 A CB -0.966 17.964 19.000 -0.116 0.000 0.816 116 A HN 0.503 nan 8.150 nan 0.000 0.444 117 A N -0.506 122.304 122.820 -0.017 0.000 2.032 117 A HA -0.121 4.199 4.320 -0.000 0.000 0.221 117 A C 2.125 179.742 177.584 0.054 0.000 1.165 117 A CA 2.191 54.242 52.037 0.025 0.000 0.645 117 A CB -1.265 17.749 19.000 0.023 0.000 0.807 117 A HN 0.445 nan 8.150 nan 0.000 0.453 118 T N -0.097 114.504 114.554 0.077 0.000 2.977 118 T HA 0.080 4.430 4.350 -0.000 0.000 0.271 118 T C 1.827 176.606 174.700 0.132 0.000 1.105 118 T CA 1.178 63.356 62.100 0.130 0.000 1.116 118 T CB -0.192 68.846 68.868 0.283 0.000 0.878 118 T HN 0.601 nan 8.240 nan 0.000 0.509 119 A N 0.793 123.711 122.820 0.164 0.000 2.195 119 A HA 0.110 4.430 4.320 -0.000 0.000 0.210 119 A C 1.029 178.643 177.584 0.049 0.000 1.165 119 A CA 0.005 52.108 52.037 0.111 0.000 0.806 119 A CB 0.112 19.226 19.000 0.190 0.000 0.847 119 A HN 0.318 nan 8.150 nan 0.000 0.482 120 D N 0.406 120.839 120.400 0.055 0.000 2.380 120 D HA 0.502 5.142 4.640 -0.000 0.000 0.230 120 D C 1.249 177.587 176.300 0.063 0.000 1.154 120 D CA 0.486 54.516 54.000 0.051 0.000 0.859 120 D CB 1.464 42.296 40.800 0.053 0.000 1.045 120 D HN 0.119 nan 8.370 nan 0.000 0.495 121 A N 4.772 127.635 122.820 0.071 0.000 1.892 121 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 121 A C 1.737 179.438 177.584 0.196 0.000 1.188 121 A CA 1.479 53.600 52.037 0.141 0.000 0.631 121 A CB -0.207 18.882 19.000 0.149 0.000 0.822 121 A HN 0.642 nan 8.150 nan 0.000 0.447 122 D N 0.054 120.529 120.400 0.124 0.000 2.103 122 D HA -0.183 4.457 4.640 -0.000 0.000 0.190 122 D C 2.048 178.417 176.300 0.115 0.000 0.997 122 D CA 1.580 55.641 54.000 0.102 0.000 0.833 122 D CB -0.509 40.329 40.800 0.064 0.000 0.961 122 D HN 0.460 nan 8.370 nan 0.000 0.447 123 L N 0.870 122.153 121.223 0.100 0.000 1.978 123 L HA -0.231 4.109 4.340 -0.000 0.000 0.218 123 L C 2.756 179.716 176.870 0.150 0.000 1.075 123 L CA 1.101 56.001 54.840 0.100 0.000 0.767 123 L CB -0.787 41.319 42.059 0.080 0.000 0.890 123 L HN -0.037 nan 8.230 nan 0.000 0.434 124 V N -0.011 120.009 119.914 0.178 0.000 2.453 124 V HA -0.325 3.795 4.120 -0.000 0.000 0.252 124 V C 2.669 179.019 176.094 0.427 0.000 1.068 124 V CA 1.857 64.314 62.300 0.262 0.000 1.070 124 V CB -1.192 30.693 31.823 0.103 0.000 0.664 124 V HN 0.531 nan 8.190 nan 0.000 0.461 125 A N -0.334 122.699 122.820 0.355 0.000 1.968 125 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 125 A C 1.989 179.636 177.584 0.106 0.000 1.169 125 A CA 1.634 53.783 52.037 0.186 0.000 0.638 125 A CB -0.407 18.628 19.000 0.058 0.000 0.812 125 A HN 0.529 nan 8.150 nan 0.000 0.446 126 D N -0.676 119.791 120.400 0.111 0.000 2.162 126 D HA -0.081 4.559 4.640 -0.000 0.000 0.203 126 D C 1.988 178.327 176.300 0.065 0.000 0.967 126 D CA 0.816 54.856 54.000 0.066 0.000 0.840 126 D CB -0.335 40.500 40.800 0.057 0.000 0.972 126 D HN 0.451 nan 8.370 nan 0.000 0.482 127 R N -0.040 120.527 120.500 0.113 0.000 2.249 127 R HA -0.123 4.216 4.340 -0.000 0.000 0.230 127 R C 1.226 177.515 176.300 -0.018 0.000 1.121 127 R CA 1.460 57.607 56.100 0.079 0.000 0.997 127 R CB 0.039 30.452 30.300 0.189 0.000 0.867 127 R HN 0.308 nan 8.270 nan 0.000 0.465 128 G N -1.304 107.507 108.800 0.018 0.000 2.278 128 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.210 128 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.210 128 G C -0.374 174.512 174.900 -0.023 0.000 1.000 128 G CA 0.090 45.163 45.100 -0.044 0.000 0.635 128 G HN 0.532 nan 8.290 nan 0.000 0.495 129 H N 2.004 121.142 119.070 0.113 0.000 3.092 129 H HA 0.376 4.932 4.556 -0.000 0.000 0.332 129 H C 0.350 175.773 175.328 0.159 0.000 1.029 129 H CA 0.892 57.048 56.048 0.180 0.000 1.376 129 H CB 0.571 30.505 29.762 0.286 0.000 1.329 129 H HN 0.202 nan 8.280 nan 0.000 0.598 130 E N 2.904 123.258 120.200 0.255 0.000 2.214 130 E HA 0.409 4.759 4.350 -0.000 0.000 0.274 130 E C -0.675 176.064 176.600 0.232 0.000 0.977 130 E CA -0.564 55.878 56.400 0.070 0.000 0.827 130 E CB 1.614 31.333 29.700 0.032 0.000 1.130 130 E HN 0.532 nan 8.360 nan 0.000 0.394 131 F N -1.309 118.655 119.950 0.023 0.000 2.791 131 F HA 0.222 4.749 4.527 -0.000 0.000 0.322 131 F C -1.350 174.451 175.800 0.002 0.000 1.117 131 F CA -0.973 57.030 58.000 0.006 0.000 0.953 131 F CB 0.756 39.750 39.000 -0.011 0.000 1.254 131 F HN 0.121 nan 8.300 nan 0.000 0.461 132 D N 2.854 123.344 120.400 0.151 0.000 2.863 132 D HA 0.215 4.855 4.640 -0.000 0.000 0.323 132 D C -0.477 175.915 176.300 0.153 0.000 1.286 132 D CA -0.049 53.992 54.000 0.068 0.000 0.921 132 D CB 1.002 41.818 40.800 0.027 0.000 1.024 132 D HN 0.650 nan 8.370 nan 0.000 0.505 133 R N 0.394 121.089 120.500 0.324 0.000 2.854 133 R HA 0.267 4.607 4.340 -0.000 0.000 0.271 133 R C -0.203 176.227 176.300 0.216 0.000 0.996 133 R CA -0.501 55.725 56.100 0.210 0.000 0.961 133 R CB 2.033 32.403 30.300 0.117 0.000 1.182 133 R HN -0.191 nan 8.270 nan 0.000 0.479 134 D N 0.808 121.277 120.400 0.114 0.000 2.490 134 D HA 0.022 4.662 4.640 -0.000 0.000 0.244 134 D C -0.312 176.028 176.300 0.067 0.000 0.979 134 D CA 0.811 54.870 54.000 0.098 0.000 0.924 134 D CB 0.434 41.273 40.800 0.065 0.000 1.075 134 D HN 0.510 nan 8.370 nan 0.000 0.488 135 E N 0.486 120.705 120.200 0.032 0.000 2.345 135 E HA 0.471 4.821 4.350 -0.000 0.000 0.259 135 E C -0.506 176.058 176.600 -0.061 0.000 1.117 135 E CA -0.388 56.010 56.400 -0.003 0.000 0.913 135 E CB 2.312 32.022 29.700 0.016 0.000 1.057 135 E HN -0.229 nan 8.360 nan 0.000 0.432 136 V N 1.150 121.013 119.914 -0.085 0.000 3.216 136 V HA 0.204 4.324 4.120 -0.000 0.000 0.273 136 V C -2.370 173.645 176.094 -0.133 0.000 1.664 136 V CA -1.297 60.919 62.300 -0.140 0.000 1.021 136 V CB 2.312 34.026 31.823 -0.181 0.000 1.250 136 V HN 0.665 nan 8.190 nan 0.000 0.463 137 P HA 0.271 nan 4.420 nan 0.000 0.312 137 P C -0.781 176.428 177.300 -0.152 0.000 1.307 137 P CA -0.029 62.999 63.100 -0.119 0.000 0.738 137 P CB 0.606 32.339 31.700 0.055 0.000 1.422 138 V N 0.160 119.991 119.914 -0.138 0.000 2.370 138 V HA 0.184 4.304 4.120 -0.000 0.000 0.279 138 V C 0.308 176.351 176.094 -0.084 0.000 1.029 138 V CA -0.522 61.670 62.300 -0.181 0.000 0.870 138 V CB 1.294 32.941 31.823 -0.294 0.000 0.984 138 V HN 0.163 nan 8.190 nan 0.000 0.451 139 V N 6.358 126.247 119.914 -0.042 0.000 2.347 139 V HA 0.479 4.599 4.120 -0.000 0.000 0.280 139 V C -0.050 176.078 176.094 0.058 0.000 1.021 139 V CA -0.383 61.924 62.300 0.012 0.000 0.847 139 V CB 1.678 33.483 31.823 -0.029 0.000 0.990 139 V HN 0.629 nan 8.190 nan 0.000 0.444 140 V N 3.734 123.662 119.914 0.023 0.000 2.815 140 V HA 0.512 4.632 4.120 -0.000 0.000 0.314 140 V C 0.483 176.630 176.094 0.089 0.000 1.064 140 V CA -0.715 61.605 62.300 0.032 0.000 0.952 140 V CB 2.432 34.178 31.823 -0.128 0.000 1.020 140 V HN 0.981 nan 8.190 nan 0.000 0.439 141 S N 1.340 117.100 115.700 0.100 0.000 2.563 141 S HA -0.013 4.457 4.470 -0.000 0.000 0.284 141 S C 0.742 175.429 174.600 0.146 0.000 1.331 141 S CA -0.162 58.098 58.200 0.101 0.000 1.047 141 S CB 0.302 63.552 63.200 0.084 0.000 0.859 141 S HN 0.740 nan 8.310 nan 0.000 0.514 142 D N 1.243 121.714 120.400 0.119 0.000 2.315 142 D HA -0.124 4.516 4.640 -0.000 0.000 0.211 142 D C 0.915 177.292 176.300 0.129 0.000 0.977 142 D CA 1.070 55.146 54.000 0.126 0.000 0.894 142 D CB -0.268 40.582 40.800 0.083 0.000 0.910 142 D HN 0.638 nan 8.370 nan 0.000 0.490 143 D N 0.002 120.478 120.400 0.125 0.000 2.309 143 D HA -0.143 4.497 4.640 -0.000 0.000 0.212 143 D C 1.738 178.129 176.300 0.151 0.000 0.968 143 D CA 0.112 54.177 54.000 0.108 0.000 0.882 143 D CB -0.333 40.523 40.800 0.093 0.000 0.918 143 D HN 0.222 nan 8.370 nan 0.000 0.503 144 F N 2.398 122.379 119.950 0.052 0.000 2.154 144 F HA -0.186 4.341 4.527 -0.000 0.000 0.301 144 F C 1.928 177.757 175.800 0.048 0.000 1.087 144 F CA 1.295 59.332 58.000 0.062 0.000 1.274 144 F CB -0.147 38.908 39.000 0.092 0.000 1.009 144 F HN -0.093 nan 8.300 nan 0.000 0.485 145 E N -0.321 119.832 120.200 -0.077 0.000 2.331 145 E HA -0.203 4.147 4.350 -0.000 0.000 0.199 145 E C 1.383 177.879 176.600 -0.174 0.000 1.008 145 E CA 1.186 57.474 56.400 -0.188 0.000 0.843 145 E CB -0.254 29.419 29.700 -0.045 0.000 0.761 145 E HN 0.569 nan 8.360 nan 0.000 0.507 146 D N 0.145 120.482 120.400 -0.106 0.000 2.346 146 D HA 0.048 4.688 4.640 -0.000 0.000 0.206 146 D C 0.995 177.240 176.300 -0.091 0.000 1.001 146 D CA 0.077 54.032 54.000 -0.076 0.000 0.871 146 D CB 0.336 41.121 40.800 -0.024 0.000 0.943 146 D HN 0.107 nan 8.370 nan 0.000 0.518 147 L N 0.532 121.684 121.223 -0.119 0.000 2.498 147 L HA -0.097 4.243 4.340 -0.000 0.000 0.293 147 L C 1.512 178.313 176.870 -0.115 0.000 1.271 147 L CA -0.002 54.783 54.840 -0.091 0.000 0.831 147 L CB 0.658 42.664 42.059 -0.087 0.000 1.091 147 L HN -0.163 nan 8.230 nan 0.000 0.535 148 V N -1.771 118.097 119.914 -0.076 0.000 3.279 148 V HA 0.089 4.209 4.120 -0.000 0.000 0.213 148 V C 0.266 176.321 176.094 -0.065 0.000 1.335 148 V CA -0.013 62.242 62.300 -0.076 0.000 1.317 148 V CB 0.178 31.970 31.823 -0.052 0.000 1.209 148 V HN 0.567 nan 8.190 nan 0.000 0.525 149 K N 1.702 122.077 120.400 -0.042 0.000 2.350 149 K HA 0.250 4.570 4.320 -0.000 0.000 0.279 149 K C 1.167 177.748 176.600 -0.032 0.000 1.027 149 K CA 0.287 56.555 56.287 -0.032 0.000 0.969 149 K CB 1.001 33.490 32.500 -0.018 0.000 0.954 149 K HN 0.289 nan 8.250 nan 0.000 0.474 150 T N 2.403 116.936 114.554 -0.036 0.000 2.652 150 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 150 T C 1.681 176.379 174.700 -0.003 0.000 1.039 150 T CA 1.142 63.223 62.100 -0.033 0.000 1.153 150 T CB 0.021 68.870 68.868 -0.031 0.000 0.863 150 T HN 0.462 nan 8.240 nan 0.000 0.428 151 Q N 0.973 120.772 119.800 -0.002 0.000 2.207 151 Q HA -0.261 4.079 4.340 -0.000 0.000 0.215 151 Q C 2.241 178.247 176.000 0.010 0.000 1.006 151 Q CA 1.849 57.654 55.803 0.003 0.000 0.903 151 Q CB -0.434 28.303 28.738 -0.002 0.000 0.947 151 Q HN 0.687 nan 8.270 nan 0.000 0.414 152 E N -0.308 119.902 120.200 0.016 0.000 2.058 152 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 152 E C 2.070 178.713 176.600 0.072 0.000 0.997 152 E CA 1.396 57.818 56.400 0.036 0.000 0.801 152 E CB -0.036 29.687 29.700 0.037 0.000 0.746 152 E HN 0.140 nan 8.360 nan 0.000 0.450 153 V N 1.092 121.064 119.914 0.096 0.000 2.867 153 V HA -0.194 3.926 4.120 -0.000 0.000 0.260 153 V C 2.165 178.339 176.094 0.133 0.000 1.099 153 V CA 1.017 63.425 62.300 0.179 0.000 1.122 153 V CB -0.332 31.602 31.823 0.185 0.000 0.708 153 V HN 0.126 nan 8.190 nan 0.000 0.490 154 V N -0.536 119.415 119.914 0.062 0.000 2.407 154 V HA -0.166 3.954 4.120 -0.000 0.000 0.245 154 V C 2.487 178.538 176.094 -0.071 0.000 1.041 154 V CA 2.082 64.380 62.300 -0.004 0.000 1.040 154 V CB -0.431 31.363 31.823 -0.048 0.000 0.671 154 V HN 0.557 nan 8.190 nan 0.000 0.455 155 S N 0.293 115.972 115.700 -0.035 0.000 2.382 155 S HA -0.157 4.313 4.470 -0.000 0.000 0.228 155 S C 1.866 176.461 174.600 -0.009 0.000 1.027 155 S CA 1.635 59.815 58.200 -0.035 0.000 0.991 155 S CB -0.363 62.832 63.200 -0.009 0.000 0.823 155 S HN 0.448 nan 8.310 nan 0.000 0.469 156 L N 1.980 123.220 121.223 0.029 0.000 1.994 156 L HA 0.015 4.355 4.340 -0.000 0.000 0.208 156 L C 1.944 178.815 176.870 0.002 0.000 1.071 156 L CA 1.688 56.548 54.840 0.033 0.000 0.745 156 L CB -0.907 41.198 42.059 0.077 0.000 0.892 156 L HN 0.266 nan 8.230 nan 0.000 0.431 157 L N -0.463 120.780 121.223 0.033 0.000 2.012 157 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 157 L C 2.609 179.494 176.870 0.025 0.000 1.073 157 L CA 1.659 56.524 54.840 0.041 0.000 0.748 157 L CB -0.671 41.485 42.059 0.161 0.000 0.891 157 L HN 0.382 nan 8.230 nan 0.000 0.431 158 E N 0.027 120.214 120.200 -0.022 0.000 2.097 158 E HA -0.262 4.088 4.350 -0.000 0.000 0.196 158 E C 2.199 178.794 176.600 -0.009 0.000 1.000 158 E CA 1.310 57.686 56.400 -0.039 0.000 0.804 158 E CB -0.193 29.430 29.700 -0.127 0.000 0.740 158 E HN 0.534 nan 8.360 nan 0.000 0.454 159 A N 0.651 123.462 122.820 -0.014 0.000 2.066 159 A HA -0.048 4.272 4.320 -0.000 0.000 0.218 159 A C 1.953 179.524 177.584 -0.021 0.000 1.157 159 A CA 0.691 52.726 52.037 -0.003 0.000 0.670 159 A CB -0.158 18.848 19.000 0.009 0.000 0.804 159 A HN 0.129 nan 8.150 nan 0.000 0.453 160 L N -0.647 120.541 121.223 -0.058 0.000 2.607 160 L HA 0.078 4.418 4.340 -0.000 0.000 0.228 160 L C -0.333 176.488 176.870 -0.080 0.000 1.123 160 L CA -0.023 54.733 54.840 -0.139 0.000 0.890 160 L CB -0.192 41.722 42.059 -0.241 0.000 1.103 160 L HN 0.317 nan 8.230 nan 0.000 0.468 161 D N -0.164 120.233 120.400 -0.006 0.000 2.723 161 D HA -0.156 4.484 4.640 -0.000 0.000 0.236 161 D C 0.851 177.196 176.300 0.076 0.000 1.138 161 D CA 0.605 54.632 54.000 0.045 0.000 0.676 161 D CB -1.187 39.638 40.800 0.042 0.000 1.069 161 D HN 0.175 nan 8.370 nan 0.000 0.430 162 V N -0.973 118.980 119.914 0.065 0.000 3.612 162 V HA -0.049 4.071 4.120 -0.000 0.000 0.268 162 V C 1.908 178.080 176.094 0.131 0.000 1.365 162 V CA 0.503 62.841 62.300 0.065 0.000 1.044 162 V CB 0.354 32.143 31.823 -0.058 0.000 0.820 162 V HN 0.286 nan 8.190 nan 0.000 0.444 163 H N 2.486 121.584 119.070 0.047 0.000 2.319 163 H HA -0.212 4.344 4.556 -0.000 0.000 0.297 163 H C 2.220 177.594 175.328 0.076 0.000 1.097 163 H CA 2.175 58.262 56.048 0.064 0.000 1.285 163 H CB -0.243 29.550 29.762 0.052 0.000 1.368 163 H HN 0.343 nan 8.280 nan 0.000 0.495 164 A N 0.189 123.040 122.820 0.052 0.000 2.001 164 A HA -0.365 3.955 4.320 -0.000 0.000 0.224 164 A C 2.252 179.821 177.584 -0.026 0.000 1.203 164 A CA 2.476 54.507 52.037 -0.009 0.000 0.667 164 A CB -1.085 17.946 19.000 0.051 0.000 0.823 164 A HN 0.698 nan 8.150 nan 0.000 0.473 165 D N -0.683 119.743 120.400 0.044 0.000 2.117 165 D HA -0.093 4.547 4.640 -0.000 0.000 0.197 165 D C 1.713 178.023 176.300 0.016 0.000 0.987 165 D CA 1.384 55.436 54.000 0.087 0.000 0.829 165 D CB -0.193 40.714 40.800 0.178 0.000 0.961 165 D HN 0.539 nan 8.370 nan 0.000 0.460 166 I N 0.335 120.871 120.570 -0.058 0.000 2.394 166 I HA -0.180 3.990 4.170 -0.000 0.000 0.251 166 I C 1.399 177.430 176.117 -0.143 0.000 1.136 166 I CA 0.830 62.079 61.300 -0.084 0.000 1.425 166 I CB -0.177 37.765 38.000 -0.096 0.000 1.079 166 I HN -0.021 nan 8.210 nan 0.000 0.425 167 D N 0.399 120.652 120.400 -0.244 0.000 2.351 167 D HA -0.154 4.486 4.640 -0.000 0.000 0.216 167 D C 2.097 178.358 176.300 -0.065 0.000 0.968 167 D CA 0.703 54.610 54.000 -0.156 0.000 0.899 167 D CB -0.083 40.629 40.800 -0.146 0.000 0.907 167 D HN 0.312 nan 8.370 nan 0.000 0.514 168 R N 0.416 120.888 120.500 -0.047 0.000 2.055 168 R HA 0.120 4.460 4.340 -0.000 0.000 0.221 168 R C 1.686 177.980 176.300 -0.010 0.000 1.154 168 R CA 0.956 57.045 56.100 -0.018 0.000 0.975 168 R CB -0.061 30.237 30.300 -0.003 0.000 0.869 168 R HN -0.017 nan 8.270 nan 0.000 0.437 169 A N 0.676 123.495 122.820 -0.001 0.000 2.258 169 A HA -0.041 4.279 4.320 -0.000 0.000 0.206 169 A C 0.494 178.082 177.584 0.007 0.000 1.222 169 A CA 0.594 52.637 52.037 0.010 0.000 0.822 169 A CB -0.201 18.817 19.000 0.030 0.000 0.804 169 A HN 0.362 nan 8.150 nan 0.000 0.483 170 D N 0.949 121.347 120.400 -0.004 0.000 2.889 170 D HA 0.165 4.805 4.640 -0.000 0.000 0.243 170 D C -0.508 175.796 176.300 0.007 0.000 1.270 170 D CA 0.168 54.168 54.000 -0.001 0.000 0.838 170 D CB -0.309 40.485 40.800 -0.010 0.000 1.040 170 D HN 0.546 nan 8.370 nan 0.000 0.480 171 E N -0.074 120.134 120.200 0.014 0.000 2.294 171 E HA 0.170 4.520 4.350 -0.000 0.000 0.272 171 E C -0.360 176.266 176.600 0.043 0.000 0.896 171 E CA -0.640 55.776 56.400 0.025 0.000 0.802 171 E CB 1.372 31.084 29.700 0.019 0.000 1.267 171 E HN 0.124 nan 8.360 nan 0.000 0.406 172 T N 0.174 114.770 114.554 0.071 0.000 2.868 172 T HA 0.316 4.666 4.350 -0.000 0.000 0.292 172 T C 0.060 174.836 174.700 0.127 0.000 1.028 172 T CA -0.746 61.430 62.100 0.127 0.000 1.059 172 T CB 1.518 70.523 68.868 0.228 0.000 0.991 172 T HN 0.330 nan 8.240 nan 0.000 0.531 173 K N 2.179 122.651 120.400 0.121 0.000 2.450 173 K HA 0.378 4.698 4.320 -0.000 0.000 0.257 173 K C -0.751 175.848 176.600 -0.001 0.000 0.953 173 K CA -0.784 55.533 56.287 0.050 0.000 0.844 173 K CB 0.898 33.413 32.500 0.025 0.000 1.103 173 K HN 0.698 nan 8.250 nan 0.000 0.429 174 I N 5.446 125.967 120.570 -0.081 0.000 2.483 174 I HA 0.019 4.189 4.170 -0.000 0.000 0.291 174 I C 0.458 176.492 176.117 -0.137 0.000 1.112 174 I CA -0.050 61.111 61.300 -0.231 0.000 1.350 174 I CB 0.300 38.134 38.000 -0.276 0.000 1.419 174 I HN 0.461 nan 8.210 nan 0.000 0.523 175 K N 4.779 125.106 120.400 -0.122 0.000 2.440 175 K HA 0.303 4.623 4.320 -0.000 0.000 0.270 175 K C 0.193 176.748 176.600 -0.074 0.000 0.980 175 K CA -0.312 55.931 56.287 -0.073 0.000 0.953 175 K CB 0.498 32.966 32.500 -0.054 0.000 0.925 175 K HN 0.702 nan 8.250 nan 0.000 0.497 176 A N 1.598 124.388 122.820 -0.050 0.000 2.260 176 A HA 0.659 4.979 4.320 -0.000 0.000 0.308 176 A C 0.265 177.827 177.584 -0.037 0.000 1.254 176 A CA 0.345 52.356 52.037 -0.043 0.000 0.874 176 A CB 0.370 19.351 19.000 -0.032 0.000 1.153 176 A HN 0.792 nan 8.150 nan 0.000 0.527 177 G N 1.021 109.798 108.800 -0.038 0.000 2.354 177 G HA2 0.019 3.979 3.960 -0.000 0.000 0.582 177 G HA3 0.019 3.979 3.960 -0.000 0.000 0.582 177 G C -0.089 174.791 174.900 -0.033 0.000 1.316 177 G CA -0.416 44.666 45.100 -0.031 0.000 0.995 177 G HN 0.623 nan 8.290 nan 0.000 0.573 178 Q N -0.196 119.588 119.800 -0.027 0.000 2.466 178 Q HA 0.139 4.479 4.340 -0.000 0.000 0.210 178 Q C 2.299 178.282 176.000 -0.028 0.000 0.961 178 Q CA 0.673 56.460 55.803 -0.026 0.000 0.953 178 Q CB 0.181 28.907 28.738 -0.020 0.000 1.011 178 Q HN 0.854 nan 8.270 nan 0.000 0.516 179 G N 0.411 109.192 108.800 -0.031 0.000 2.498 179 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.219 179 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.219 179 G C 1.370 176.252 174.900 -0.029 0.000 1.119 179 G CA 0.848 45.931 45.100 -0.029 0.000 0.766 179 G HN 0.325 nan 8.290 nan 0.000 0.552 180 S N 0.989 116.666 115.700 -0.039 0.000 2.343 180 S HA 0.047 4.517 4.470 -0.000 0.000 0.219 180 S C 2.556 177.140 174.600 -0.028 0.000 1.033 180 S CA 1.518 59.690 58.200 -0.048 0.000 1.014 180 S CB -0.457 62.706 63.200 -0.062 0.000 0.915 180 S HN 0.502 nan 8.310 nan 0.000 0.435 181 A N 0.482 123.288 122.820 -0.023 0.000 2.255 181 A HA 0.192 4.512 4.320 -0.000 0.000 0.206 181 A C 1.893 179.471 177.584 -0.011 0.000 1.193 181 A CA 0.381 52.409 52.037 -0.014 0.000 0.794 181 A CB -0.328 18.664 19.000 -0.014 0.000 0.794 181 A HN 0.604 nan 8.150 nan 0.000 0.481 182 R N -1.857 118.636 120.500 -0.013 0.000 2.476 182 R HA 0.278 4.618 4.340 -0.000 0.000 0.276 182 R C 0.934 177.232 176.300 -0.004 0.000 0.941 182 R CA 0.522 56.615 56.100 -0.012 0.000 1.088 182 R CB 0.529 30.815 30.300 -0.023 0.000 1.216 182 R HN 0.596 nan 8.270 nan 0.000 0.533 183 G N 1.850 110.654 108.800 0.006 0.000 2.138 183 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.193 183 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.193 183 G C 0.283 175.202 174.900 0.031 0.000 0.998 183 G CA -0.417 44.696 45.100 0.022 0.000 0.668 183 G HN 0.276 nan 8.290 nan 0.000 0.516 184 R N -0.172 120.339 120.500 0.018 0.000 2.700 184 R HA 0.333 4.673 4.340 -0.000 0.000 0.399 184 R C 1.704 178.010 176.300 0.010 0.000 1.115 184 R CA 0.076 56.189 56.100 0.022 0.000 1.058 184 R CB 0.447 30.748 30.300 0.002 0.000 1.389 184 R HN 0.320 nan 8.270 nan 0.000 0.582 185 K N 0.556 120.962 120.400 0.009 0.000 2.020 185 K HA -0.132 4.188 4.320 -0.000 0.000 0.212 185 K C -0.087 176.400 176.600 -0.188 0.000 1.050 185 K CA 1.575 57.794 56.287 -0.112 0.000 0.929 185 K CB 0.062 32.474 32.500 -0.146 0.000 0.714 185 K HN 0.063 nan 8.250 nan 0.000 0.443 186 Y N -0.570 119.726 120.300 -0.006 0.000 2.480 186 Y HA 0.349 4.899 4.550 -0.000 0.000 0.323 186 Y C 0.058 175.956 175.900 -0.005 0.000 1.267 186 Y CA -0.615 57.482 58.100 -0.005 0.000 1.336 186 Y CB 1.176 39.634 38.460 -0.003 0.000 1.361 186 Y HN 0.154 nan 8.280 nan 0.000 0.518 187 R N 0.319 120.932 120.500 0.190 0.000 2.824 187 R HA 0.575 4.915 4.340 -0.000 0.000 0.267 187 R C -2.130 174.219 176.300 0.081 0.000 1.035 187 R CA -1.040 55.118 56.100 0.097 0.000 0.887 187 R CB 1.174 31.505 30.300 0.052 0.000 1.262 187 R HN 0.830 nan 8.270 nan 0.000 0.487 188 R N 0.994 121.525 120.500 0.052 0.000 2.692 188 R HA 0.639 4.979 4.340 -0.000 0.000 0.269 188 R C -2.752 173.561 176.300 0.023 0.000 1.030 188 R CA -2.030 54.093 56.100 0.038 0.000 0.882 188 R CB 1.285 31.608 30.300 0.038 0.000 1.250 188 R HN 0.517 nan 8.270 nan 0.000 0.465 189 P HA 0.078 nan 4.420 nan 0.000 0.269 189 P C -0.979 176.329 177.300 0.013 0.000 1.217 189 P CA -0.135 62.964 63.100 -0.003 0.000 0.783 189 P CB 0.550 32.240 31.700 -0.016 0.000 0.898 190 A N 1.502 124.328 122.820 0.010 0.000 2.274 190 A HA 0.515 4.835 4.320 -0.000 0.000 0.309 190 A C 0.903 178.548 177.584 0.101 0.000 1.226 190 A CA -0.016 52.053 52.037 0.054 0.000 0.853 190 A CB 0.161 19.198 19.000 0.060 0.000 1.146 190 A HN 0.572 nan 8.150 nan 0.000 0.518 191 S N 3.435 119.219 115.700 0.140 0.000 3.530 191 S HA 0.535 5.005 4.470 -0.000 0.000 0.180 191 S C 0.444 175.166 174.600 0.203 0.000 0.889 191 S CA -0.247 58.075 58.200 0.204 0.000 1.478 191 S CB -0.615 62.674 63.200 0.148 0.000 0.612 191 S HN 0.555 nan 8.310 nan 0.000 0.615 192 I N 1.866 122.517 120.570 0.134 0.000 2.532 192 I HA 0.388 4.558 4.170 -0.000 0.000 0.292 192 I C -0.810 175.338 176.117 0.052 0.000 1.014 192 I CA -0.653 60.640 61.300 -0.012 0.000 1.340 192 I CB 1.336 39.253 38.000 -0.138 0.000 1.422 192 I HN 0.383 nan 8.210 nan 0.000 0.528 193 L N 6.843 128.002 121.223 -0.107 0.000 2.294 193 L HA 0.484 4.823 4.340 -0.000 0.000 0.283 193 L C -1.270 175.525 176.870 -0.124 0.000 1.015 193 L CA 0.126 54.952 54.840 -0.024 0.000 0.831 193 L CB 0.354 42.365 42.059 -0.081 0.000 1.217 193 L HN 0.201 nan 8.230 nan 0.000 0.420 194 F N 5.103 125.036 119.950 -0.028 0.000 2.404 194 F HA 0.406 4.933 4.527 -0.000 0.000 0.358 194 F C 0.269 176.051 175.800 -0.030 0.000 1.120 194 F CA -0.507 57.505 58.000 0.020 0.000 1.144 194 F CB 1.304 40.406 39.000 0.171 0.000 1.133 194 F HN 0.119 nan 8.300 nan 0.000 0.495 195 V N 4.068 123.974 119.914 -0.014 0.000 2.277 195 V HA 0.256 4.376 4.120 -0.000 0.000 0.269 195 V C 0.387 176.508 176.094 0.044 0.000 1.036 195 V CA -0.587 61.653 62.300 -0.100 0.000 0.821 195 V CB 0.484 32.022 31.823 -0.476 0.000 1.052 195 V HN 0.911 nan 8.190 nan 0.000 0.462 196 T N 1.191 115.806 114.554 0.101 0.000 2.891 196 T HA 0.362 4.712 4.350 -0.000 0.000 0.294 196 T C 1.059 175.808 174.700 0.082 0.000 1.065 196 T CA 0.264 62.437 62.100 0.123 0.000 0.936 196 T CB 1.675 70.594 68.868 0.086 0.000 1.415 196 T HN 0.407 nan 8.240 nan 0.000 0.572 197 S N -1.455 114.289 115.700 0.073 0.000 2.830 197 S HA 0.110 4.580 4.470 -0.000 0.000 0.249 197 S C 1.218 175.841 174.600 0.038 0.000 1.084 197 S CA 0.096 58.332 58.200 0.061 0.000 0.852 197 S CB -0.246 62.997 63.200 0.071 0.000 0.802 197 S HN 0.657 nan 8.310 nan 0.000 0.481 198 D N 1.185 121.601 120.400 0.026 0.000 2.144 198 D HA 0.195 4.835 4.640 -0.000 0.000 0.207 198 D C 0.184 176.485 176.300 0.002 0.000 0.970 198 D CA 0.936 54.943 54.000 0.012 0.000 0.853 198 D CB 0.257 41.060 40.800 0.005 0.000 1.007 198 D HN 0.555 nan 8.370 nan 0.000 0.469 199 E N -0.359 119.836 120.200 -0.008 0.000 2.412 199 E HA 0.356 4.706 4.350 -0.000 0.000 0.279 199 E C -2.720 173.866 176.600 -0.024 0.000 0.984 199 E CA -1.834 54.555 56.400 -0.017 0.000 0.788 199 E CB 2.530 32.212 29.700 -0.029 0.000 1.277 199 E HN -0.206 nan 8.360 nan 0.000 0.455 200 P HA -0.089 nan 4.420 nan 0.000 0.270 200 P C -0.396 176.863 177.300 -0.069 0.000 1.221 200 P CA 0.005 63.090 63.100 -0.025 0.000 0.788 200 P CB 0.433 32.119 31.700 -0.024 0.000 0.904 201 S N 0.521 116.169 115.700 -0.088 0.000 3.483 201 S HA 0.074 4.544 4.470 -0.000 0.000 0.274 201 S C 1.150 175.624 174.600 -0.210 0.000 1.289 201 S CA -0.218 57.856 58.200 -0.210 0.000 0.938 201 S CB -1.273 61.751 63.200 -0.294 0.000 1.453 201 S HN 0.340 nan 8.310 nan 0.000 0.494 202 T N 4.000 118.455 114.554 -0.165 0.000 2.649 202 T HA -0.255 4.095 4.350 -0.000 0.000 0.268 202 T C 2.098 176.704 174.700 -0.158 0.000 1.036 202 T CA 1.961 63.981 62.100 -0.134 0.000 1.157 202 T CB -0.576 68.228 68.868 -0.108 0.000 0.861 202 T HN 0.782 nan 8.240 nan 0.000 0.445 203 A N 0.936 123.637 122.820 -0.198 0.000 1.972 203 A HA 0.184 4.504 4.320 -0.000 0.000 0.219 203 A C 2.538 179.991 177.584 -0.217 0.000 1.169 203 A CA 1.895 53.820 52.037 -0.187 0.000 0.635 203 A CB -0.807 18.072 19.000 -0.202 0.000 0.810 203 A HN 0.572 nan 8.150 nan 0.000 0.446 204 A N 0.248 122.867 122.820 -0.334 0.000 1.956 204 A HA 0.057 4.377 4.320 -0.000 0.000 0.212 204 A C 2.103 179.461 177.584 -0.376 0.000 1.188 204 A CA 0.971 52.702 52.037 -0.511 0.000 0.675 204 A CB -0.449 17.843 19.000 -1.180 0.000 0.845 204 A HN 0.650 nan 8.150 nan 0.000 0.455 205 R N 0.274 120.619 120.500 -0.258 0.000 2.165 205 R HA -0.264 4.076 4.340 -0.000 0.000 0.254 205 R C 1.271 177.516 176.300 -0.090 0.000 1.153 205 R CA 2.277 58.295 56.100 -0.137 0.000 0.971 205 R CB -0.833 29.412 30.300 -0.092 0.000 0.878 205 R HN 0.386 nan 8.270 nan 0.000 0.449 206 N N 0.377 119.024 118.700 -0.089 0.000 2.501 206 N HA 0.096 4.836 4.740 -0.000 0.000 0.195 206 N C -0.350 175.139 175.510 -0.034 0.000 1.213 206 N CA 0.048 53.067 53.050 -0.053 0.000 0.864 206 N CB 0.038 38.496 38.487 -0.047 0.000 0.999 206 N HN 0.231 nan 8.380 nan 0.000 0.454 207 L N 0.997 122.196 121.223 -0.040 0.000 2.416 207 L HA 0.217 4.557 4.340 -0.000 0.000 0.272 207 L C 0.576 177.466 176.870 0.034 0.000 1.161 207 L CA -0.823 54.023 54.840 0.010 0.000 0.845 207 L CB 0.548 42.625 42.059 0.031 0.000 1.119 207 L HN 0.095 nan 8.230 nan 0.000 0.464 208 A N 3.253 126.095 122.820 0.036 0.000 2.550 208 A HA 0.303 4.623 4.320 -0.000 0.000 0.263 208 A C 1.366 178.980 177.584 0.050 0.000 1.065 208 A CA 0.755 52.810 52.037 0.030 0.000 0.786 208 A CB -0.715 18.296 19.000 0.018 0.000 0.985 208 A HN 1.180 nan 8.150 nan 0.000 0.518 209 G N 1.378 110.207 108.800 0.048 0.000 2.245 209 G HA2 0.069 4.029 3.960 -0.000 0.000 0.264 209 G HA3 0.069 4.029 3.960 -0.000 0.000 0.264 209 G C 0.705 175.665 174.900 0.100 0.000 0.985 209 G CA 0.670 45.809 45.100 0.065 0.000 0.625 209 G HN 2.277 nan 8.290 nan 0.000 0.536 210 A N -0.009 122.885 122.820 0.123 0.000 2.445 210 A HA 0.536 4.856 4.320 -0.000 0.000 0.242 210 A C 0.004 177.674 177.584 0.145 0.000 1.075 210 A CA 0.525 52.681 52.037 0.200 0.000 0.777 210 A CB 0.384 19.522 19.000 0.229 0.000 1.013 210 A HN 0.280 nan 8.150 nan 0.000 0.493 211 D N 0.778 121.290 120.400 0.187 0.000 2.757 211 D HA 0.431 5.071 4.640 -0.000 0.000 0.249 211 D C -0.714 175.680 176.300 0.157 0.000 1.168 211 D CA -0.057 54.015 54.000 0.120 0.000 0.870 211 D CB 2.027 42.876 40.800 0.081 0.000 1.411 211 D HN 0.473 nan 8.370 nan 0.000 0.525 212 V N -0.372 119.599 119.914 0.096 0.000 2.472 212 V HA 0.982 5.102 4.120 -0.000 0.000 0.290 212 V C -0.283 175.842 176.094 0.052 0.000 1.037 212 V CA -0.430 61.929 62.300 0.097 0.000 0.908 212 V CB 1.203 33.044 31.823 0.029 0.000 0.985 212 V HN 0.647 nan 8.190 nan 0.000 0.454 213 A N 3.005 125.852 122.820 0.046 0.000 2.593 213 A HA 0.859 5.179 4.320 -0.000 0.000 0.290 213 A C -0.287 177.301 177.584 0.006 0.000 1.126 213 A CA -0.647 51.395 52.037 0.009 0.000 0.695 213 A CB 1.831 20.821 19.000 -0.017 0.000 1.290 213 A HN 0.880 nan 8.150 nan 0.000 0.414 214 T N 0.985 115.540 114.554 0.002 0.000 2.824 214 T HA 0.507 4.857 4.350 -0.000 0.000 0.280 214 T C 1.448 176.155 174.700 0.011 0.000 0.995 214 T CA 0.402 62.509 62.100 0.011 0.000 1.009 214 T CB 1.459 70.335 68.868 0.014 0.000 0.955 214 T HN 1.318 nan 8.240 nan 0.000 0.452 215 A N 2.523 125.361 122.820 0.031 0.000 2.032 215 A HA -0.120 4.200 4.320 -0.000 0.000 0.221 215 A C 2.314 179.932 177.584 0.057 0.000 1.165 215 A CA 2.275 54.347 52.037 0.059 0.000 0.645 215 A CB -0.696 18.365 19.000 0.102 0.000 0.807 215 A HN 0.834 nan 8.150 nan 0.000 0.453 216 S N -0.424 115.300 115.700 0.040 0.000 2.478 216 S HA -0.021 4.449 4.470 -0.000 0.000 0.222 216 S C 1.158 175.772 174.600 0.024 0.000 1.008 216 S CA 0.776 58.996 58.200 0.034 0.000 0.928 216 S CB -0.157 63.060 63.200 0.029 0.000 0.781 216 S HN 0.840 nan 8.310 nan 0.000 0.518 217 E N 0.436 120.646 120.200 0.017 0.000 2.759 217 E HA 0.354 4.704 4.350 -0.000 0.000 0.220 217 E C -0.131 176.471 176.600 0.003 0.000 0.974 217 E CA -0.426 55.980 56.400 0.010 0.000 1.148 217 E CB 0.340 30.045 29.700 0.008 0.000 1.059 217 E HN 0.221 nan 8.360 nan 0.000 0.493 218 V N 2.795 122.709 119.914 -0.001 0.000 2.763 218 V HA 0.059 4.179 4.120 -0.000 0.000 0.306 218 V C -0.456 175.633 176.094 -0.010 0.000 1.059 218 V CA 0.285 62.576 62.300 -0.015 0.000 1.138 218 V CB 0.187 31.986 31.823 -0.041 0.000 0.940 218 V HN 0.576 nan 8.190 nan 0.000 0.489 219 N N 2.991 121.684 118.700 -0.010 0.000 2.531 219 N HA 0.428 5.168 4.740 -0.000 0.000 0.290 219 N C 0.601 176.106 175.510 -0.008 0.000 1.257 219 N CA -0.146 52.900 53.050 -0.007 0.000 0.863 219 N CB 0.927 39.413 38.487 -0.002 0.000 1.320 219 N HN 0.409 nan 8.380 nan 0.000 0.538 220 T N -0.322 114.229 114.554 -0.006 0.000 2.685 220 T HA -0.197 4.153 4.350 -0.000 0.000 0.268 220 T C 1.059 175.760 174.700 0.001 0.000 1.034 220 T CA 1.739 63.836 62.100 -0.005 0.000 1.149 220 T CB -0.405 68.461 68.868 -0.003 0.000 0.860 220 T HN 0.512 nan 8.240 nan 0.000 0.449 221 E N 1.263 121.465 120.200 0.004 0.000 2.005 221 E HA -0.182 4.168 4.350 -0.000 0.000 0.198 221 E C 2.105 178.712 176.600 0.013 0.000 1.010 221 E CA 1.696 58.102 56.400 0.010 0.000 0.825 221 E CB -0.368 29.338 29.700 0.010 0.000 0.769 221 E HN 0.684 nan 8.360 nan 0.000 0.456 222 D N 0.666 121.070 120.400 0.007 0.000 2.228 222 D HA -0.190 4.450 4.640 -0.000 0.000 0.203 222 D C 1.669 177.968 176.300 -0.001 0.000 0.988 222 D CA 0.786 54.789 54.000 0.006 0.000 0.864 222 D CB -0.169 40.626 40.800 -0.007 0.000 0.928 222 D HN 0.069 nan 8.370 nan 0.000 0.469 223 L N -0.301 120.920 121.223 -0.004 0.000 2.162 223 L HA 0.304 4.644 4.340 -0.000 0.000 0.205 223 L C 1.042 177.925 176.870 0.022 0.000 1.086 223 L CA 0.680 55.520 54.840 -0.001 0.000 0.778 223 L CB -0.282 41.772 42.059 -0.008 0.000 0.928 223 L HN 0.144 nan 8.230 nan 0.000 0.446 224 A N 0.082 122.918 122.820 0.025 0.000 3.156 224 A HA 0.502 4.822 4.320 -0.000 0.000 0.311 224 A C -2.559 175.046 177.584 0.035 0.000 1.129 224 A CA -0.881 51.179 52.037 0.038 0.000 0.809 224 A CB -0.074 18.943 19.000 0.027 0.000 1.257 224 A HN -0.098 nan 8.150 nan 0.000 0.491 225 P HA 0.234 nan 4.420 nan 0.000 0.265 225 P C 1.044 178.360 177.300 0.025 0.000 1.222 225 P CA 1.936 65.056 63.100 0.034 0.000 0.767 225 P CB 0.784 32.510 31.700 0.044 0.000 0.801 226 G N 3.192 112.003 108.800 0.018 0.000 2.175 226 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.244 226 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.244 226 G C 0.747 175.654 174.900 0.012 0.000 0.982 226 G CA 0.198 45.306 45.100 0.013 0.000 0.641 226 G HN 0.998 nan 8.290 nan 0.000 0.527 227 G N -1.348 107.461 108.800 0.015 0.000 2.159 227 G HA2 0.280 4.240 3.960 -0.000 0.000 0.227 227 G HA3 0.280 4.240 3.960 -0.000 0.000 0.227 227 G C 0.545 175.455 174.900 0.018 0.000 0.986 227 G CA 1.087 46.195 45.100 0.014 0.000 0.651 227 G HN 2.274 nan 8.290 nan 0.000 0.523 228 A N 1.358 124.193 122.820 0.024 0.000 2.252 228 A HA 0.796 5.116 4.320 -0.000 0.000 0.309 228 A C -1.667 175.946 177.584 0.047 0.000 1.285 228 A CA -1.248 50.808 52.037 0.031 0.000 0.900 228 A CB 1.092 20.109 19.000 0.028 0.000 1.157 228 A HN 0.183 nan 8.150 nan 0.000 0.536 229 P HA 0.460 nan 4.420 nan 0.000 0.276 229 P C 0.440 177.785 177.300 0.076 0.000 1.244 229 P CA 0.679 63.808 63.100 0.048 0.000 0.801 229 P CB 0.969 32.688 31.700 0.031 0.000 1.006 230 G N 0.299 109.145 108.800 0.076 0.000 2.742 230 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.257 230 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.257 230 G C -0.277 174.699 174.900 0.126 0.000 1.143 230 G CA -0.570 44.586 45.100 0.093 0.000 1.064 230 G HN 0.794 nan 8.290 nan 0.000 0.529 231 R N 0.530 121.057 120.500 0.045 0.000 2.312 231 R HA 0.585 4.925 4.340 -0.000 0.000 0.311 231 R C 0.505 176.564 176.300 -0.402 0.000 1.004 231 R CA -1.114 54.947 56.100 -0.065 0.000 0.902 231 R CB 0.546 30.866 30.300 0.033 0.000 1.073 231 R HN 0.392 nan 8.270 nan 0.000 0.457 232 L N 4.952 125.561 121.223 -1.023 0.000 2.704 232 L HA 0.102 4.442 4.340 -0.000 0.000 0.279 232 L C -0.824 175.783 176.870 -0.438 0.000 1.147 232 L CA 1.167 55.579 54.840 -0.713 0.000 0.994 232 L CB 0.067 41.669 42.059 -0.762 0.000 1.332 232 L HN 0.690 nan 8.230 nan 0.000 0.471 233 T N 3.109 117.491 114.554 -0.287 0.000 2.923 233 T HA 0.600 4.950 4.350 -0.000 0.000 0.281 233 T C -0.640 173.920 174.700 -0.233 0.000 0.995 233 T CA -0.498 61.463 62.100 -0.232 0.000 0.985 233 T CB 2.068 70.888 68.868 -0.081 0.000 1.114 233 T HN 0.358 nan 8.240 nan 0.000 0.548 234 V N 2.343 122.078 119.914 -0.299 0.000 2.595 234 V HA 0.470 4.590 4.120 -0.000 0.000 0.269 234 V C -1.379 174.645 176.094 -0.117 0.000 0.982 234 V CA -0.750 61.392 62.300 -0.264 0.000 0.873 234 V CB -0.563 30.890 31.823 -0.617 0.000 1.051 234 V HN 0.702 nan 8.190 nan 0.000 0.466 235 F N 2.951 122.827 119.950 -0.123 0.000 2.266 235 F HA 0.608 5.135 4.527 0.000 0.000 0.287 235 F C 1.243 177.047 175.800 0.008 0.000 1.255 235 F CA 0.079 58.066 58.000 -0.023 0.000 1.201 235 F CB 0.585 39.576 39.000 -0.014 0.000 1.450 235 F HN 0.362 nan 8.300 nan 0.000 0.510 236 T N -0.438 114.291 114.554 0.291 0.000 2.863 236 T HA 0.207 4.557 4.350 -0.000 0.000 0.285 236 T C 0.682 175.478 174.700 0.159 0.000 1.009 236 T CA -0.463 61.763 62.100 0.210 0.000 0.989 236 T CB 1.635 70.631 68.868 0.213 0.000 1.004 236 T HN 0.587 nan 8.240 nan 0.000 0.455 237 E N 2.446 122.714 120.200 0.113 0.000 2.113 237 E HA -0.181 4.169 4.350 -0.000 0.000 0.210 237 E C 1.904 178.546 176.600 0.070 0.000 1.040 237 E CA 2.595 59.035 56.400 0.068 0.000 0.847 237 E CB -0.390 29.345 29.700 0.058 0.000 0.755 237 E HN 0.482 nan 8.360 nan 0.000 0.459 238 S N -0.470 115.281 115.700 0.086 0.000 2.357 238 S HA 0.034 4.504 4.470 -0.000 0.000 0.221 238 S C 1.935 176.600 174.600 0.108 0.000 1.031 238 S CA 0.808 59.056 58.200 0.080 0.000 0.982 238 S CB -0.562 62.681 63.200 0.072 0.000 0.853 238 S HN 0.559 nan 8.310 nan 0.000 0.458 239 A N 2.029 124.936 122.820 0.144 0.000 1.884 239 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 239 A C 2.079 179.816 177.584 0.255 0.000 1.197 239 A CA 1.630 53.782 52.037 0.192 0.000 0.637 239 A CB -1.146 17.983 19.000 0.216 0.000 0.827 239 A HN 0.451 nan 8.150 nan 0.000 0.450 240 L N -0.956 120.421 121.223 0.257 0.000 1.987 240 L HA -0.345 3.995 4.340 -0.000 0.000 0.230 240 L C 2.993 179.927 176.870 0.106 0.000 1.089 240 L CA 1.957 56.878 54.840 0.136 0.000 0.802 240 L CB -0.522 41.503 42.059 -0.057 0.000 0.905 240 L HN 0.479 nan 8.230 nan 0.000 0.441 241 A N -1.419 121.440 122.820 0.064 0.000 2.070 241 A HA -0.224 4.096 4.320 -0.000 0.000 0.220 241 A C 2.063 179.699 177.584 0.085 0.000 1.159 241 A CA 1.708 53.779 52.037 0.057 0.000 0.656 241 A CB -0.445 18.576 19.000 0.035 0.000 0.800 241 A HN 0.589 nan 8.150 nan 0.000 0.453 242 E N -0.584 119.682 120.200 0.110 0.000 2.051 242 E HA -0.074 4.276 4.350 -0.000 0.000 0.189 242 E C 1.912 178.587 176.600 0.125 0.000 0.979 242 E CA 1.002 57.464 56.400 0.103 0.000 0.803 242 E CB -0.137 29.623 29.700 0.101 0.000 0.761 242 E HN 0.367 nan 8.360 nan 0.000 0.451 243 V N 1.522 121.550 119.914 0.191 0.000 2.568 243 V HA -0.263 3.857 4.120 -0.000 0.000 0.253 243 V C 2.230 178.429 176.094 0.175 0.000 1.072 243 V CA 1.697 64.131 62.300 0.222 0.000 1.084 243 V CB -0.581 31.500 31.823 0.430 0.000 0.676 243 V HN 0.285 nan 8.190 nan 0.000 0.469 244 A N -0.874 122.050 122.820 0.173 0.000 2.121 244 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 244 A C 1.989 179.620 177.584 0.078 0.000 1.154 244 A CA 1.330 53.447 52.037 0.134 0.000 0.679 244 A CB -0.286 18.784 19.000 0.116 0.000 0.795 244 A HN 0.648 nan 8.150 nan 0.000 0.458 245 E N -0.692 119.549 120.200 0.069 0.000 2.481 245 E HA 0.068 4.418 4.350 -0.000 0.000 0.198 245 E C 0.367 176.990 176.600 0.038 0.000 1.027 245 E CA -0.432 55.996 56.400 0.046 0.000 0.900 245 E CB 0.356 30.081 29.700 0.042 0.000 0.993 245 E HN 0.339 nan 8.360 nan 0.000 0.482 246 R N 0.000 120.525 120.500 0.042 0.000 2.786 246 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 246 R CA 0.000 56.117 56.100 0.028 0.000 0.921 246 R CB 0.000 30.320 30.300 0.033 0.000 0.687 246 R HN 0.000 nan 8.270 nan 0.000 0.535