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 3pky_1_B DATA FIRST_RESID 7 DATA SEQUENCE QRVTLTNADK VLYPATGTTK SDIFDYYAGV AEVMLGHIAG RPATRKRWPN DATA SEQUENCE GVDQPAFFEK QLALSAPPWL SRATVAHRSG TTTYPIIDSA TGLAWIAQQA DATA SEQUENCE ALEVHVPQWR FVAEPGSGEL NPGPATRLVF DLDPGEGVMM AQLAEVARAV DATA SEQUENCE RDLLADIGLV TFPVTSGSKG LHLYTPLDEP VSSRGATVLA KRVAQRLEQA DATA SEQUENCE MPALVTSTMT KSLRAGKVFV DWSQNSGSKT TIAPYSLRGR THPTVAAPRT DATA SEQUENCE WAELDDPALR QLSYDEVLTR IARDGDLLER LDADAP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 Q HA 0.000 nan 4.340 nan 0.000 0.214 7 Q C 0.000 175.710 176.000 -0.483 0.000 1.003 7 Q CA 0.000 55.188 55.803 -1.026 0.000 1.022 7 Q CB 0.000 28.047 28.738 -1.152 0.000 1.108 8 R N 0.967 121.366 120.500 -0.170 0.000 2.490 8 R HA 0.472 4.822 4.340 0.018 0.000 0.280 8 R C -0.827 175.574 176.300 0.169 0.000 1.077 8 R CA 0.130 56.235 56.100 0.008 0.000 1.065 8 R CB 0.938 31.263 30.300 0.041 0.000 1.003 8 R HN -0.022 nan 8.270 nan 0.000 0.470 9 V N 3.691 123.735 119.914 0.216 0.000 2.482 9 V HA 0.176 4.306 4.120 0.018 0.000 0.295 9 V C -0.428 175.815 176.094 0.248 0.000 1.026 9 V CA -0.713 61.782 62.300 0.325 0.000 0.856 9 V CB 2.042 34.134 31.823 0.448 0.000 1.001 9 V HN 0.825 nan 8.190 nan 0.000 0.424 10 T N 6.323 120.992 114.554 0.191 0.000 2.729 10 T HA 0.399 4.760 4.350 0.018 0.000 0.296 10 T C -0.143 174.615 174.700 0.097 0.000 0.928 10 T CA -0.076 62.088 62.100 0.107 0.000 1.045 10 T CB 0.777 69.693 68.868 0.080 0.000 0.902 10 T HN 0.436 nan 8.240 nan 0.000 0.500 11 L N 5.322 126.549 121.223 0.006 0.000 2.416 11 L HA 0.452 4.803 4.340 0.018 0.000 0.272 11 L C 0.542 177.402 176.870 -0.017 0.000 1.161 11 L CA 0.450 55.274 54.840 -0.028 0.000 0.845 11 L CB 0.424 42.319 42.059 -0.274 0.000 1.119 11 L HN 0.784 nan 8.230 nan 0.000 0.464 12 T N 0.774 115.338 114.554 0.018 0.000 2.900 12 T HA 0.485 4.846 4.350 0.018 0.000 0.295 12 T C -0.135 174.572 174.700 0.013 0.000 1.044 12 T CA -0.734 61.374 62.100 0.013 0.000 0.995 12 T CB 1.350 70.235 68.868 0.028 0.000 1.072 12 T HN 0.625 nan 8.240 nan 0.000 0.473 13 N N -0.109 118.594 118.700 0.005 0.000 2.756 13 N HA -0.168 4.583 4.740 0.018 0.000 0.248 13 N C 1.167 176.679 175.510 0.005 0.000 1.062 13 N CA 0.800 53.854 53.050 0.007 0.000 0.696 13 N CB -1.512 36.983 38.487 0.013 0.000 0.946 13 N HN 1.031 nan 8.380 nan 0.000 0.548 14 A N 0.290 123.104 122.820 -0.009 0.000 1.903 14 A HA -0.225 4.106 4.320 0.018 0.000 0.219 14 A C 1.444 179.029 177.584 0.002 0.000 1.191 14 A CA 2.057 54.085 52.037 -0.015 0.000 0.638 14 A CB -0.128 18.849 19.000 -0.038 0.000 0.823 14 A HN 0.431 nan 8.150 nan 0.000 0.451 15 D N -0.825 119.577 120.400 0.002 0.000 2.325 15 D HA 0.092 4.742 4.640 0.018 0.000 0.225 15 D C 0.403 176.709 176.300 0.010 0.000 1.096 15 D CA 0.083 54.088 54.000 0.007 0.000 0.844 15 D CB -0.084 40.718 40.800 0.004 0.000 0.925 15 D HN 0.494 nan 8.370 nan 0.000 0.513 16 K N 1.731 122.137 120.400 0.010 0.000 2.338 16 K HA 0.165 4.495 4.320 0.018 0.000 0.290 16 K C -0.300 176.305 176.600 0.008 0.000 1.069 16 K CA -0.293 55.999 56.287 0.008 0.000 0.941 16 K CB 0.742 33.247 32.500 0.008 0.000 1.023 16 K HN -0.253 nan 8.250 nan 0.000 0.477 17 V N 7.368 127.285 119.914 0.005 0.000 2.485 17 V HA -0.034 4.096 4.120 0.018 0.000 0.287 17 V C 1.220 177.302 176.094 -0.020 0.000 1.022 17 V CA 0.305 62.608 62.300 0.006 0.000 1.067 17 V CB 0.748 32.575 31.823 0.006 0.000 0.967 17 V HN 0.843 nan 8.190 nan 0.000 0.479 18 L N 4.360 125.562 121.223 -0.036 0.000 2.425 18 L HA 0.244 4.595 4.340 0.018 0.000 0.215 18 L C 0.021 176.693 176.870 -0.330 0.000 1.065 18 L CA 0.388 55.129 54.840 -0.165 0.000 0.842 18 L CB 0.136 42.073 42.059 -0.204 0.000 1.033 18 L HN 0.533 nan 8.230 nan 0.000 0.474 19 Y N 0.453 120.685 120.300 -0.114 0.000 2.717 19 Y HA 0.252 4.812 4.550 0.018 0.000 0.329 19 Y C -1.683 174.146 175.900 -0.118 0.000 1.017 19 Y CA -2.123 55.890 58.100 -0.144 0.000 1.275 19 Y CB 0.473 38.838 38.460 -0.158 0.000 1.109 19 Y HN -0.077 nan 8.280 nan 0.000 0.511 20 P HA -0.239 nan 4.420 nan 0.000 0.215 20 P C 1.502 178.780 177.300 -0.036 0.000 1.153 20 P CA 1.961 65.047 63.100 -0.023 0.000 0.853 20 P CB 0.368 32.046 31.700 -0.037 0.000 0.788 21 A N -0.293 122.479 122.820 -0.080 0.000 1.892 21 A HA -0.225 4.106 4.320 0.018 0.000 0.218 21 A C 2.214 179.723 177.584 -0.125 0.000 1.188 21 A CA 2.966 54.913 52.037 -0.149 0.000 0.631 21 A CB -1.899 16.896 19.000 -0.341 0.000 0.822 21 A HN 0.384 nan 8.150 nan 0.000 0.447 22 T N -4.991 109.501 114.554 -0.103 0.000 3.023 22 T HA 0.424 4.785 4.350 0.018 0.000 0.253 22 T C 1.113 175.817 174.700 0.006 0.000 1.038 22 T CA 1.071 63.143 62.100 -0.046 0.000 0.962 22 T CB 0.007 68.846 68.868 -0.048 0.000 1.018 22 T HN 1.893 nan 8.240 nan 0.000 0.521 23 G N 1.750 110.561 108.800 0.019 0.000 2.353 23 G HA2 -0.194 3.776 3.960 0.018 0.000 0.294 23 G HA3 -0.194 3.776 3.960 0.018 0.000 0.294 23 G C -0.135 174.798 174.900 0.054 0.000 1.077 23 G CA 0.064 45.182 45.100 0.031 0.000 1.098 23 G HN 0.652 nan 8.290 nan 0.000 0.511 24 T N 1.650 116.258 114.554 0.089 0.000 2.832 24 T HA 0.544 4.905 4.350 0.018 0.000 0.313 24 T C 1.001 175.747 174.700 0.077 0.000 1.035 24 T CA 0.309 62.461 62.100 0.087 0.000 0.950 24 T CB 0.989 69.895 68.868 0.063 0.000 0.984 24 T HN 0.972 nan 8.240 nan 0.000 0.486 25 T N 1.154 115.735 114.554 0.045 0.000 2.900 25 T HA 0.239 4.600 4.350 0.018 0.000 0.307 25 T C 1.480 176.203 174.700 0.039 0.000 1.065 25 T CA -0.644 61.477 62.100 0.036 0.000 1.105 25 T CB 0.802 69.688 68.868 0.030 0.000 0.979 25 T HN 0.469 nan 8.240 nan 0.000 0.544 26 K N 0.875 121.301 120.400 0.044 0.000 2.173 26 K HA -0.154 4.177 4.320 0.018 0.000 0.207 26 K C 2.577 179.243 176.600 0.110 0.000 1.046 26 K CA 1.530 57.861 56.287 0.073 0.000 0.929 26 K CB -0.424 32.115 32.500 0.064 0.000 0.720 26 K HN 0.616 nan 8.250 nan 0.000 0.453 27 S N 0.887 116.630 115.700 0.071 0.000 2.383 27 S HA -0.139 4.342 4.470 0.018 0.000 0.227 27 S C 1.285 175.959 174.600 0.123 0.000 1.026 27 S CA 1.277 59.523 58.200 0.077 0.000 0.981 27 S CB -0.145 63.067 63.200 0.020 0.000 0.818 27 S HN 0.260 nan 8.310 nan 0.000 0.472 28 D N 1.284 121.724 120.400 0.067 0.000 2.087 28 D HA -0.107 4.543 4.640 0.018 0.000 0.192 28 D C 1.936 178.228 176.300 -0.014 0.000 0.993 28 D CA 1.314 55.328 54.000 0.024 0.000 0.828 28 D CB -0.461 40.292 40.800 -0.078 0.000 0.968 28 D HN 0.418 nan 8.370 nan 0.000 0.448 29 I N 0.504 121.047 120.570 -0.045 0.000 2.208 29 I HA -0.275 3.906 4.170 0.018 0.000 0.245 29 I C 2.447 178.691 176.117 0.213 0.000 1.097 29 I CA 0.913 62.221 61.300 0.014 0.000 1.363 29 I CB -0.303 37.746 38.000 0.082 0.000 1.051 29 I HN -0.081 nan 8.210 nan 0.000 0.413 30 F N 1.832 121.843 119.950 0.103 0.000 2.102 30 F HA -0.291 4.247 4.527 0.018 0.000 0.298 30 F C 2.222 178.092 175.800 0.116 0.000 1.105 30 F CA 1.840 59.918 58.000 0.129 0.000 1.239 30 F CB -0.152 38.900 39.000 0.087 0.000 0.991 30 F HN 0.053 nan 8.300 nan 0.000 0.474 31 D N -0.780 119.868 120.400 0.414 0.000 2.144 31 D HA -0.211 4.439 4.640 0.018 0.000 0.200 31 D C 1.861 178.248 176.300 0.145 0.000 0.978 31 D CA 1.240 55.408 54.000 0.280 0.000 0.833 31 D CB -0.624 40.319 40.800 0.237 0.000 0.961 31 D HN 0.423 nan 8.370 nan 0.000 0.470 32 Y N 0.719 121.014 120.300 -0.007 0.000 2.070 32 Y HA -0.321 4.239 4.550 0.017 0.000 0.280 32 Y C 1.996 177.815 175.900 -0.135 0.000 1.148 32 Y CA 1.626 59.667 58.100 -0.097 0.000 1.125 32 Y CB -0.850 37.437 38.460 -0.289 0.000 0.975 32 Y HN -0.044 nan 8.280 nan 0.000 0.492 33 Y N 0.089 120.231 120.300 -0.263 0.000 2.403 33 Y HA -0.116 4.444 4.550 0.017 0.000 0.291 33 Y C 2.604 178.301 175.900 -0.339 0.000 1.143 33 Y CA 0.906 58.782 58.100 -0.373 0.000 1.257 33 Y CB -1.063 37.276 38.460 -0.202 0.000 0.984 33 Y HN 0.308 nan 8.280 nan 0.000 0.550 34 A N -0.417 122.312 122.820 -0.151 0.000 1.930 34 A HA -0.043 4.288 4.320 0.018 0.000 0.217 34 A C 2.596 180.109 177.584 -0.119 0.000 1.175 34 A CA 1.609 53.564 52.037 -0.135 0.000 0.627 34 A CB -1.246 17.720 19.000 -0.058 0.000 0.815 34 A HN 0.430 nan 8.150 nan 0.000 0.443 35 G N -0.367 108.346 108.800 -0.145 0.000 2.408 35 G HA2 -0.004 3.967 3.960 0.018 0.000 0.215 35 G HA3 -0.004 3.967 3.960 0.018 0.000 0.215 35 G C 1.382 176.138 174.900 -0.240 0.000 1.156 35 G CA 1.347 46.359 45.100 -0.146 0.000 0.793 35 G HN 0.854 nan 8.290 nan 0.000 0.535 36 V N -1.229 118.438 119.914 -0.410 0.000 3.461 36 V HA 0.412 4.543 4.120 0.018 0.000 0.267 36 V C 2.734 178.630 176.094 -0.329 0.000 1.186 36 V CA 0.753 62.773 62.300 -0.467 0.000 1.154 36 V CB -0.537 30.883 31.823 -0.671 0.000 0.802 36 V HN 0.360 nan 8.190 nan 0.000 0.474 37 A N 1.453 124.145 122.820 -0.213 0.000 1.859 37 A HA -0.351 3.979 4.320 0.018 0.000 0.218 37 A C 2.253 179.762 177.584 -0.125 0.000 1.209 37 A CA 2.636 54.596 52.037 -0.128 0.000 0.639 37 A CB -0.838 18.102 19.000 -0.100 0.000 0.835 37 A HN 0.664 nan 8.150 nan 0.000 0.450 38 E N -0.394 119.729 120.200 -0.128 0.000 2.070 38 E HA -0.189 4.171 4.350 0.018 0.000 0.197 38 E C 1.964 178.491 176.600 -0.121 0.000 1.004 38 E CA 2.406 58.743 56.400 -0.106 0.000 0.805 38 E CB -0.310 29.337 29.700 -0.089 0.000 0.744 38 E HN 0.607 nan 8.360 nan 0.000 0.451 39 V N -0.890 118.906 119.914 -0.196 0.000 2.453 39 V HA -0.176 3.954 4.120 0.018 0.000 0.247 39 V C 2.337 178.385 176.094 -0.077 0.000 1.048 39 V CA 1.980 64.158 62.300 -0.202 0.000 1.049 39 V CB -0.543 31.031 31.823 -0.415 0.000 0.672 39 V HN 0.365 nan 8.190 nan 0.000 0.457 40 M N -0.282 119.227 119.600 -0.152 0.000 2.193 40 M HA 0.043 4.534 4.480 0.018 0.000 0.265 40 M C 2.137 178.521 176.300 0.141 0.000 1.071 40 M CA 1.768 57.154 55.300 0.142 0.000 1.140 40 M CB -0.200 32.451 32.600 0.085 0.000 1.369 40 M HN 0.344 nan 8.290 nan 0.000 0.423 41 L N 0.099 121.330 121.223 0.013 0.000 2.043 41 L HA -0.182 4.169 4.340 0.018 0.000 0.212 41 L C 2.525 179.366 176.870 -0.048 0.000 1.075 41 L CA 1.465 56.301 54.840 -0.007 0.000 0.752 41 L CB -1.361 40.681 42.059 -0.028 0.000 0.891 41 L HN 0.559 nan 8.230 nan 0.000 0.432 42 G N -1.485 107.226 108.800 -0.148 0.000 2.479 42 G HA2 -0.227 3.743 3.960 0.018 0.000 0.220 42 G HA3 -0.227 3.743 3.960 0.018 0.000 0.220 42 G C 1.245 175.933 174.900 -0.353 0.000 1.115 42 G CA 0.491 45.420 45.100 -0.286 0.000 0.757 42 G HN 0.495 nan 8.290 nan 0.000 0.560 43 H N -0.318 118.735 119.070 -0.028 0.000 2.553 43 H HA 0.168 4.733 4.556 0.016 0.000 0.265 43 H C 2.158 177.452 175.328 -0.057 0.000 0.964 43 H CA 0.933 56.941 56.048 -0.066 0.000 1.156 43 H CB 0.428 30.129 29.762 -0.102 0.000 1.411 43 H HN 0.645 nan 8.280 nan 0.000 0.558 44 I N -2.567 118.035 120.570 0.052 0.000 4.403 44 I HA 0.453 4.633 4.170 0.018 0.000 0.331 44 I C 0.969 177.095 176.117 0.014 0.000 1.327 44 I CA -0.522 60.794 61.300 0.026 0.000 1.175 44 I CB 0.350 38.378 38.000 0.046 0.000 1.165 44 I HN -0.157 nan 8.210 nan 0.000 0.413 45 A N 1.913 124.737 122.820 0.007 0.000 2.561 45 A HA 0.388 4.719 4.320 0.018 0.000 0.234 45 A C 1.636 179.242 177.584 0.037 0.000 1.055 45 A CA 0.877 52.926 52.037 0.020 0.000 0.756 45 A CB -0.720 18.279 19.000 -0.002 0.000 0.986 45 A HN 1.242 nan 8.150 nan 0.000 0.505 46 G N 1.470 110.321 108.800 0.086 0.000 2.189 46 G HA2 -0.270 3.701 3.960 0.018 0.000 0.267 46 G HA3 -0.270 3.701 3.960 0.018 0.000 0.267 46 G C 0.354 175.362 174.900 0.180 0.000 0.975 46 G CA 0.974 46.166 45.100 0.154 0.000 0.644 46 G HN 0.970 nan 8.290 nan 0.000 0.537 47 R N 0.646 121.190 120.500 0.075 0.000 2.562 47 R HA 0.490 4.840 4.340 0.018 0.000 0.298 47 R C -2.603 173.673 176.300 -0.040 0.000 0.961 47 R CA -2.072 53.956 56.100 -0.120 0.000 0.881 47 R CB 2.163 32.340 30.300 -0.205 0.000 1.159 47 R HN 0.042 nan 8.270 nan 0.000 0.450 48 P HA 0.052 nan 4.420 nan 0.000 0.269 48 P C -0.958 176.289 177.300 -0.089 0.000 1.252 48 P CA -0.122 62.930 63.100 -0.080 0.000 0.780 48 P CB 0.961 32.303 31.700 -0.598 0.000 0.829 49 A N 4.178 127.093 122.820 0.159 0.000 2.376 49 A HA 0.362 4.692 4.320 0.018 0.000 0.298 49 A C 0.516 178.293 177.584 0.322 0.000 1.271 49 A CA -0.068 52.084 52.037 0.192 0.000 0.926 49 A CB -0.495 18.619 19.000 0.190 0.000 1.141 49 A HN 0.453 nan 8.150 nan 0.000 0.539 50 T N 3.345 118.078 114.554 0.299 0.000 2.832 50 T HA 0.448 4.809 4.350 0.018 0.000 0.296 50 T C 0.199 175.089 174.700 0.317 0.000 0.968 50 T CA 0.017 62.329 62.100 0.355 0.000 1.107 50 T CB 0.460 69.536 68.868 0.347 0.000 0.916 50 T HN 0.640 nan 8.240 nan 0.000 0.517 51 R N 1.929 122.573 120.500 0.239 0.000 2.589 51 R HA 0.567 4.918 4.340 0.018 0.000 0.293 51 R C -0.326 175.958 176.300 -0.027 0.000 0.963 51 R CA -0.735 55.431 56.100 0.110 0.000 0.905 51 R CB 1.273 31.572 30.300 -0.003 0.000 1.144 51 R HN 0.449 nan 8.270 nan 0.000 0.459 52 K N 2.153 122.469 120.400 -0.140 0.000 2.358 52 K HA 0.440 4.771 4.320 0.018 0.000 0.260 52 K C -0.811 175.438 176.600 -0.584 0.000 0.956 52 K CA -0.610 55.315 56.287 -0.604 0.000 0.834 52 K CB 1.015 33.004 32.500 -0.851 0.000 1.102 52 K HN 0.453 nan 8.250 nan 0.000 0.431 53 R N 3.070 122.945 120.500 -1.041 0.000 2.562 53 R HA 0.341 4.691 4.340 0.018 0.000 0.298 53 R C -0.739 175.032 176.300 -0.882 0.000 0.961 53 R CA -0.603 54.995 56.100 -0.837 0.000 0.881 53 R CB 1.389 31.078 30.300 -1.017 0.000 1.159 53 R HN 0.601 nan 8.270 nan 0.000 0.450 54 W N 4.401 125.477 121.300 -0.373 0.000 1.602 54 W HA 0.209 4.880 4.660 0.017 0.000 0.294 54 W C -1.945 174.468 176.519 -0.176 0.000 0.838 54 W CA -1.712 55.478 57.345 -0.258 0.000 2.320 54 W CB 1.268 30.570 29.460 -0.263 0.000 2.318 54 W HN 0.483 nan 8.180 nan 0.000 0.467 55 P HA -0.177 nan 4.420 nan 0.000 0.220 55 P C 0.601 177.925 177.300 0.040 0.000 1.144 55 P CA 1.558 64.679 63.100 0.035 0.000 0.800 55 P CB 0.394 32.139 31.700 0.075 0.000 0.772 56 N N -0.554 118.179 118.700 0.054 0.000 2.401 56 N HA 0.346 5.097 4.740 0.018 0.000 0.264 56 N C 0.418 175.944 175.510 0.027 0.000 1.238 56 N CA 0.587 53.660 53.050 0.038 0.000 0.889 56 N CB 0.510 39.022 38.487 0.041 0.000 1.196 56 N HN 0.118 nan 8.380 nan 0.000 0.511 57 G N -0.584 108.220 108.800 0.006 0.000 2.730 57 G HA2 -0.233 3.738 3.960 0.018 0.000 0.686 57 G HA3 -0.233 3.738 3.960 0.018 0.000 0.686 57 G C 0.714 175.584 174.900 -0.051 0.000 1.343 57 G CA -0.363 44.688 45.100 -0.082 0.000 0.826 57 G HN 0.404 nan 8.290 nan 0.000 0.582 58 V N -2.619 117.121 119.914 -0.291 0.000 3.444 58 V HA 0.114 4.244 4.120 0.018 0.000 0.271 58 V C 1.633 177.695 176.094 -0.053 0.000 1.188 58 V CA 2.362 64.436 62.300 -0.378 0.000 1.168 58 V CB -0.128 31.308 31.823 -0.644 0.000 0.810 58 V HN 0.602 nan 8.190 nan 0.000 0.500 59 D N -0.854 119.543 120.400 -0.005 0.000 2.277 59 D HA 0.080 4.730 4.640 0.018 0.000 0.209 59 D C 1.176 177.519 176.300 0.072 0.000 0.970 59 D CA 0.587 54.605 54.000 0.031 0.000 0.874 59 D CB 0.068 40.869 40.800 0.001 0.000 0.982 59 D HN 0.439 nan 8.370 nan 0.000 0.504 60 Q N 1.537 121.388 119.800 0.084 0.000 2.306 60 Q HA 0.272 4.622 4.340 0.018 0.000 0.241 60 Q C -2.070 173.988 176.000 0.098 0.000 0.948 60 Q CA -1.909 53.939 55.803 0.075 0.000 0.886 60 Q CB -0.055 28.716 28.738 0.057 0.000 1.227 60 Q HN 0.133 nan 8.270 nan 0.000 0.457 61 P HA 0.045 nan 4.420 nan 0.000 0.267 61 P C -1.124 176.113 177.300 -0.105 0.000 1.201 61 P CA 0.205 63.308 63.100 0.005 0.000 0.775 61 P CB 0.533 32.240 31.700 0.013 0.000 0.854 62 A N 1.690 124.335 122.820 -0.292 0.000 2.387 62 A HA 0.906 5.236 4.320 0.018 0.000 0.298 62 A C -0.949 176.409 177.584 -0.375 0.000 1.165 62 A CA -0.572 51.039 52.037 -0.709 0.000 0.814 62 A CB 1.054 18.971 19.000 -1.805 0.000 1.357 62 A HN 0.532 nan 8.150 nan 0.000 0.443 63 F N -2.518 117.096 119.950 -0.561 0.000 2.619 63 F HA 0.784 5.322 4.527 0.018 0.000 0.308 63 F C -1.310 174.259 175.800 -0.386 0.000 1.097 63 F CA -1.449 56.350 58.000 -0.334 0.000 0.953 63 F CB 0.771 39.657 39.000 -0.190 0.000 1.287 63 F HN 0.379 nan 8.300 nan 0.000 0.446 64 F N 1.413 121.333 119.950 -0.050 0.000 2.389 64 F HA 0.429 4.966 4.527 0.017 0.000 0.337 64 F C 0.320 176.187 175.800 0.111 0.000 1.112 64 F CA 0.047 58.013 58.000 -0.055 0.000 1.192 64 F CB 1.130 40.089 39.000 -0.068 0.000 1.185 64 F HN 0.648 nan 8.300 nan 0.000 0.552 65 E N 3.045 123.403 120.200 0.262 0.000 2.260 65 E HA 0.256 4.616 4.350 0.018 0.000 0.266 65 E C -0.543 176.154 176.600 0.161 0.000 0.887 65 E CA -0.395 56.139 56.400 0.223 0.000 0.777 65 E CB 1.345 31.204 29.700 0.264 0.000 1.205 65 E HN 0.669 nan 8.360 nan 0.000 0.414 66 K N 2.059 122.490 120.400 0.052 0.000 2.266 66 K HA 0.051 4.381 4.320 0.018 0.000 0.209 66 K C 0.447 176.855 176.600 -0.321 0.000 1.065 66 K CA -0.101 56.112 56.287 -0.123 0.000 0.946 66 K CB 0.147 32.499 32.500 -0.247 0.000 1.069 66 K HN 0.332 nan 8.250 nan 0.000 0.472 67 Q N 1.992 121.639 119.800 -0.254 0.000 2.349 67 Q HA 0.001 4.352 4.340 0.018 0.000 0.287 67 Q C -0.887 175.077 176.000 -0.059 0.000 1.044 67 Q CA 0.088 55.777 55.803 -0.189 0.000 0.918 67 Q CB 0.491 29.169 28.738 -0.101 0.000 1.242 67 Q HN 0.073 nan 8.270 nan 0.000 0.405 68 L N 4.162 125.360 121.223 -0.041 0.000 2.313 68 L HA 0.514 4.865 4.340 0.018 0.000 0.282 68 L C -0.458 176.416 176.870 0.007 0.000 1.092 68 L CA 0.318 55.168 54.840 0.016 0.000 0.831 68 L CB 0.181 42.218 42.059 -0.037 0.000 1.159 68 L HN 0.797 nan 8.230 nan 0.000 0.442 69 A N 4.279 127.133 122.820 0.057 0.000 2.492 69 A HA 0.095 4.426 4.320 0.018 0.000 0.236 69 A C 0.971 178.553 177.584 -0.004 0.000 1.078 69 A CA -0.168 51.890 52.037 0.035 0.000 0.773 69 A CB 0.061 19.106 19.000 0.076 0.000 1.023 69 A HN 0.847 nan 8.150 nan 0.000 0.504 70 L N 1.630 122.846 121.223 -0.012 0.000 2.376 70 L HA -0.026 4.324 4.340 0.018 0.000 0.219 70 L C 2.368 179.221 176.870 -0.029 0.000 1.133 70 L CA 2.397 57.220 54.840 -0.028 0.000 0.816 70 L CB -0.675 41.370 42.059 -0.022 0.000 0.933 70 L HN 0.832 nan 8.230 nan 0.000 0.449 71 S N -1.850 113.846 115.700 -0.006 0.000 2.575 71 S HA 0.356 4.837 4.470 0.018 0.000 0.215 71 S C 0.962 175.561 174.600 -0.001 0.000 0.966 71 S CA -0.039 58.164 58.200 0.004 0.000 0.911 71 S CB -0.286 62.932 63.200 0.031 0.000 0.780 71 S HN 0.254 nan 8.310 nan 0.000 0.514 72 A N 3.585 126.379 122.820 -0.043 0.000 2.401 72 A HA 0.574 4.905 4.320 0.018 0.000 0.259 72 A C -2.155 175.216 177.584 -0.355 0.000 1.103 72 A CA -1.708 50.235 52.037 -0.157 0.000 0.789 72 A CB -0.267 18.606 19.000 -0.212 0.000 1.035 72 A HN 0.335 nan 8.150 nan 0.000 0.491 73 P HA 0.053 nan 4.420 nan 0.000 0.262 73 P C -2.030 174.821 177.300 -0.748 0.000 1.182 73 P CA -0.847 61.861 63.100 -0.654 0.000 0.761 73 P CB 0.261 31.360 31.700 -1.002 0.000 0.795 74 P HA -0.136 nan 4.420 nan 0.000 0.221 74 P C 1.456 178.646 177.300 -0.183 0.000 1.145 74 P CA 1.509 64.472 63.100 -0.229 0.000 0.795 74 P CB -0.380 31.276 31.700 -0.073 0.000 0.775 75 W N -0.453 120.779 121.300 -0.114 0.000 2.678 75 W HA 0.160 4.830 4.660 0.017 0.000 0.256 75 W C 0.412 176.854 176.519 -0.129 0.000 1.280 75 W CA -0.574 56.710 57.345 -0.100 0.000 1.345 75 W CB -1.338 28.076 29.460 -0.076 0.000 1.118 75 W HN -0.215 nan 8.180 nan 0.000 0.629 76 L N 2.936 123.854 121.223 -0.508 0.000 2.514 76 L HA -0.010 4.341 4.340 0.018 0.000 0.280 76 L C 1.009 177.775 176.870 -0.173 0.000 1.223 76 L CA 0.384 54.969 54.840 -0.425 0.000 0.864 76 L CB 0.494 42.076 42.059 -0.796 0.000 1.118 76 L HN -0.199 nan 8.230 nan 0.000 0.494 77 S N 3.185 118.838 115.700 -0.079 0.000 2.601 77 S HA 0.566 5.047 4.470 0.018 0.000 0.271 77 S C -0.347 174.200 174.600 -0.089 0.000 1.305 77 S CA -0.666 57.501 58.200 -0.054 0.000 1.022 77 S CB 0.995 64.193 63.200 -0.003 0.000 0.940 77 S HN 0.606 nan 8.310 nan 0.000 0.525 78 R N -0.290 120.148 120.500 -0.103 0.000 2.594 78 R HA 0.794 5.145 4.340 0.018 0.000 0.265 78 R C -1.694 174.480 176.300 -0.209 0.000 1.070 78 R CA -1.080 54.950 56.100 -0.118 0.000 0.909 78 R CB 1.274 31.511 30.300 -0.105 0.000 1.243 78 R HN 0.613 nan 8.270 nan 0.000 0.455 79 A N 1.304 123.937 122.820 -0.312 0.000 2.539 79 A HA 0.706 5.037 4.320 0.018 0.000 0.296 79 A C -0.956 176.504 177.584 -0.207 0.000 1.073 79 A CA -0.792 50.938 52.037 -0.513 0.000 0.700 79 A CB 2.310 20.446 19.000 -1.440 0.000 1.296 79 A HN 0.647 nan 8.150 nan 0.000 0.405 80 T N 1.052 115.573 114.554 -0.056 0.000 2.875 80 T HA 0.560 4.921 4.350 0.018 0.000 0.284 80 T C -0.295 174.608 174.700 0.338 0.000 0.995 80 T CA -0.304 61.892 62.100 0.161 0.000 1.060 80 T CB 1.184 70.110 68.868 0.096 0.000 0.967 80 T HN 0.569 nan 8.240 nan 0.000 0.476 81 V N 1.951 122.142 119.914 0.462 0.000 2.513 81 V HA 0.730 4.861 4.120 0.018 0.000 0.299 81 V C 0.097 176.409 176.094 0.364 0.000 1.035 81 V CA -1.148 61.417 62.300 0.442 0.000 0.889 81 V CB 1.549 33.705 31.823 0.556 0.000 0.988 81 V HN 1.070 nan 8.190 nan 0.000 0.440 82 A N 3.930 126.888 122.820 0.230 0.000 2.253 82 A HA 0.748 5.079 4.320 0.018 0.000 0.316 82 A C -0.403 177.261 177.584 0.133 0.000 1.327 82 A CA -0.408 51.708 52.037 0.132 0.000 0.917 82 A CB -0.196 18.833 19.000 0.049 0.000 1.162 82 A HN 1.198 nan 8.150 nan 0.000 0.535 83 H N -0.357 118.755 119.070 0.068 0.000 2.572 83 H HA 0.664 5.231 4.556 0.018 0.000 0.359 83 H C 0.934 176.285 175.328 0.037 0.000 1.134 83 H CA -0.921 55.161 56.048 0.058 0.000 1.187 83 H CB 1.021 30.834 29.762 0.085 0.000 1.597 83 H HN 0.588 nan 8.280 nan 0.000 0.524 84 R N 1.421 121.952 120.500 0.051 0.000 2.305 84 R HA -0.228 4.123 4.340 0.018 0.000 0.226 84 R C -0.135 176.125 176.300 -0.067 0.000 1.105 84 R CA 2.397 58.496 56.100 -0.000 0.000 0.832 84 R CB -0.714 29.607 30.300 0.035 0.000 0.982 84 R HN 0.683 nan 8.270 nan 0.000 0.391 85 S N -0.648 115.016 115.700 -0.061 0.000 2.449 85 S HA 0.559 5.039 4.470 0.018 0.000 0.310 85 S C -0.267 174.203 174.600 -0.215 0.000 1.096 85 S CA -0.195 57.948 58.200 -0.096 0.000 1.095 85 S CB 1.966 65.154 63.200 -0.021 0.000 1.007 85 S HN 0.802 nan 8.310 nan 0.000 0.474 86 G N 1.581 110.221 108.800 -0.266 0.000 2.707 86 G HA2 0.022 3.993 3.960 0.018 0.000 0.686 86 G HA3 0.022 3.993 3.960 0.018 0.000 0.686 86 G C -0.590 173.959 174.900 -0.586 0.000 1.315 86 G CA -0.517 44.405 45.100 -0.296 0.000 0.832 86 G HN 0.823 nan 8.290 nan 0.000 0.573 87 T N 0.457 114.915 114.554 -0.160 0.000 2.937 87 T HA 0.690 5.051 4.350 0.018 0.000 0.297 87 T C -0.198 174.632 174.700 0.215 0.000 0.991 87 T CA 0.377 62.482 62.100 0.008 0.000 0.990 87 T CB 1.183 70.044 68.868 -0.011 0.000 0.991 87 T HN 0.992 nan 8.240 nan 0.000 0.440 88 T N 4.060 118.821 114.554 0.346 0.000 2.779 88 T HA 0.464 4.824 4.350 0.018 0.000 0.280 88 T C -0.127 174.647 174.700 0.124 0.000 0.987 88 T CA -0.507 61.678 62.100 0.142 0.000 0.966 88 T CB 1.202 70.039 68.868 -0.051 0.000 0.933 88 T HN 0.555 nan 8.240 nan 0.000 0.442 89 T N 4.175 118.741 114.554 0.020 0.000 2.738 89 T HA 0.390 4.751 4.350 0.018 0.000 0.298 89 T C -0.535 174.174 174.700 0.016 0.000 0.962 89 T CA -0.312 61.821 62.100 0.054 0.000 0.972 89 T CB -0.078 68.794 68.868 0.007 0.000 0.928 89 T HN 0.395 nan 8.240 nan 0.000 0.474 90 Y N 4.067 124.419 120.300 0.087 0.000 2.376 90 Y HA 0.401 4.962 4.550 0.018 0.000 0.325 90 Y C -1.858 174.067 175.900 0.042 0.000 1.199 90 Y CA -2.691 55.474 58.100 0.109 0.000 1.206 90 Y CB 1.124 39.709 38.460 0.207 0.000 1.229 90 Y HN 0.410 nan 8.280 nan 0.000 0.480 91 P HA 0.223 nan 4.420 nan 0.000 0.279 91 P C -0.856 176.530 177.300 0.143 0.000 1.239 91 P CA 0.064 63.215 63.100 0.084 0.000 0.789 91 P CB 1.130 32.866 31.700 0.059 0.000 0.933 92 I N 3.862 124.476 120.570 0.073 0.000 2.330 92 I HA 0.263 4.444 4.170 0.018 0.000 0.289 92 I C 0.447 176.613 176.117 0.080 0.000 1.001 92 I CA -0.872 60.489 61.300 0.102 0.000 1.193 92 I CB 0.929 38.989 38.000 0.100 0.000 1.345 92 I HN 0.069 nan 8.210 nan 0.000 0.461 93 I N 6.344 126.975 120.570 0.100 0.000 2.337 93 I HA 0.159 4.339 4.170 0.018 0.000 0.291 93 I C 0.116 176.279 176.117 0.077 0.000 1.046 93 I CA -0.032 61.329 61.300 0.103 0.000 1.324 93 I CB 0.425 38.491 38.000 0.109 0.000 1.409 93 I HN 0.697 nan 8.210 nan 0.000 0.494 94 D N 2.082 122.528 120.400 0.078 0.000 2.640 94 D HA 0.087 4.738 4.640 0.018 0.000 0.282 94 D C 0.033 176.357 176.300 0.040 0.000 1.558 94 D CA -0.316 53.714 54.000 0.050 0.000 0.820 94 D CB 0.194 41.023 40.800 0.049 0.000 1.243 94 D HN 0.381 nan 8.370 nan 0.000 0.456 95 S N -1.405 114.328 115.700 0.056 0.000 2.618 95 S HA 0.714 5.194 4.470 0.018 0.000 0.277 95 S C 1.107 175.718 174.600 0.018 0.000 1.138 95 S CA -0.453 57.762 58.200 0.024 0.000 0.844 95 S CB 1.638 64.846 63.200 0.013 0.000 1.127 95 S HN 0.139 nan 8.310 nan 0.000 0.474 96 A N 1.345 124.153 122.820 -0.019 0.000 1.972 96 A HA 0.024 4.355 4.320 0.018 0.000 0.219 96 A C 1.993 179.562 177.584 -0.026 0.000 1.169 96 A CA 2.282 54.295 52.037 -0.038 0.000 0.635 96 A CB -1.808 17.160 19.000 -0.054 0.000 0.810 96 A HN 0.985 nan 8.150 nan 0.000 0.446 97 T N -0.328 114.220 114.554 -0.010 0.000 2.788 97 T HA -0.032 4.329 4.350 0.018 0.000 0.268 97 T C 1.984 176.847 174.700 0.271 0.000 1.044 97 T CA 1.232 63.352 62.100 0.033 0.000 1.139 97 T CB -0.759 67.985 68.868 -0.207 0.000 0.867 97 T HN 0.545 nan 8.240 nan 0.000 0.454 98 G N 1.593 110.570 108.800 0.294 0.000 2.469 98 G HA2 -0.161 3.810 3.960 0.018 0.000 0.219 98 G HA3 -0.161 3.810 3.960 0.018 0.000 0.219 98 G C 1.470 176.526 174.900 0.260 0.000 1.150 98 G CA 0.585 45.901 45.100 0.361 0.000 0.763 98 G HN 0.459 nan 8.290 nan 0.000 0.561 99 L N 0.511 121.779 121.223 0.074 0.000 2.156 99 L HA 0.064 4.415 4.340 0.018 0.000 0.208 99 L C 3.380 180.168 176.870 -0.138 0.000 1.095 99 L CA 0.682 55.464 54.840 -0.098 0.000 0.770 99 L CB -0.299 41.671 42.059 -0.149 0.000 0.914 99 L HN 0.305 nan 8.230 nan 0.000 0.439 100 A N -0.147 122.612 122.820 -0.102 0.000 1.873 100 A HA -0.306 4.025 4.320 0.018 0.000 0.218 100 A C 1.977 179.623 177.584 0.104 0.000 1.193 100 A CA 1.946 53.863 52.037 -0.200 0.000 0.629 100 A CB -1.196 17.772 19.000 -0.053 0.000 0.826 100 A HN 0.621 nan 8.150 nan 0.000 0.447 101 W N 0.944 122.296 121.300 0.088 0.000 2.315 101 W HA -0.254 4.416 4.660 0.017 0.000 0.323 101 W C 1.757 178.288 176.519 0.019 0.000 1.233 101 W CA 2.106 59.511 57.345 0.100 0.000 1.267 101 W CB -0.405 29.112 29.460 0.094 0.000 1.160 101 W HN 0.279 nan 8.180 nan 0.000 0.474 102 I N 1.159 121.638 120.570 -0.150 0.000 2.185 102 I HA -0.362 3.818 4.170 0.018 0.000 0.246 102 I C 2.477 178.397 176.117 -0.329 0.000 1.088 102 I CA 2.023 63.081 61.300 -0.402 0.000 1.347 102 I CB -2.146 35.646 38.000 -0.347 0.000 1.041 102 I HN 0.209 nan 8.210 nan 0.000 0.415 103 A N 0.037 122.747 122.820 -0.184 0.000 1.841 103 A HA -0.266 4.065 4.320 0.018 0.000 0.214 103 A C 2.266 179.871 177.584 0.035 0.000 1.195 103 A CA 1.861 53.906 52.037 0.012 0.000 0.611 103 A CB -0.786 18.275 19.000 0.101 0.000 0.835 103 A HN 0.425 nan 8.150 nan 0.000 0.443 104 Q N -0.161 119.681 119.800 0.070 0.000 2.112 104 Q HA -0.219 4.131 4.340 0.018 0.000 0.206 104 Q C 1.924 177.880 176.000 -0.072 0.000 0.987 104 Q CA 2.155 58.000 55.803 0.071 0.000 0.858 104 Q CB -0.483 28.342 28.738 0.145 0.000 0.905 104 Q HN 0.644 nan 8.270 nan 0.000 0.420 105 Q N -0.669 118.965 119.800 -0.277 0.000 2.541 105 Q HA 0.048 4.398 4.340 0.018 0.000 0.215 105 Q C 0.482 176.360 176.000 -0.203 0.000 0.977 105 Q CA 0.843 56.430 55.803 -0.359 0.000 0.934 105 Q CB -0.214 28.050 28.738 -0.790 0.000 0.988 105 Q HN 0.561 nan 8.270 nan 0.000 0.521 106 A N -0.111 122.643 122.820 -0.110 0.000 2.798 106 A HA -0.249 4.082 4.320 0.018 0.000 0.282 106 A C 0.742 178.291 177.584 -0.058 0.000 1.464 106 A CA 0.874 52.883 52.037 -0.046 0.000 0.844 106 A CB -1.867 17.119 19.000 -0.024 0.000 1.006 106 A HN 0.400 nan 8.150 nan 0.000 0.577 107 A N -0.017 122.731 122.820 -0.120 0.000 3.004 107 A HA 0.591 4.922 4.320 0.018 0.000 0.286 107 A C 1.321 178.926 177.584 0.034 0.000 1.632 107 A CA 0.229 52.197 52.037 -0.115 0.000 1.339 107 A CB -0.521 18.336 19.000 -0.239 0.000 1.136 107 A HN 0.852 nan 8.150 nan 0.000 0.577 108 L N 0.064 121.388 121.223 0.167 0.000 1.997 108 L HA -0.183 4.168 4.340 0.018 0.000 0.216 108 L C 1.014 178.033 176.870 0.249 0.000 1.074 108 L CA 1.335 56.307 54.840 0.221 0.000 0.763 108 L CB -0.342 41.771 42.059 0.090 0.000 0.890 108 L HN 0.595 nan 8.230 nan 0.000 0.434 109 E N -0.195 120.153 120.200 0.247 0.000 2.216 109 E HA 0.396 4.756 4.350 0.018 0.000 0.279 109 E C -0.993 175.660 176.600 0.087 0.000 0.997 109 E CA -0.449 56.047 56.400 0.161 0.000 0.817 109 E CB 2.522 32.370 29.700 0.247 0.000 1.096 109 E HN -0.112 nan 8.360 nan 0.000 0.393 110 V N 4.158 124.074 119.914 0.003 0.000 2.459 110 V HA 0.236 4.367 4.120 0.018 0.000 0.295 110 V C -0.380 175.659 176.094 -0.092 0.000 1.029 110 V CA -0.704 61.608 62.300 0.021 0.000 0.874 110 V CB 1.289 33.121 31.823 0.016 0.000 0.985 110 V HN 0.648 nan 8.190 nan 0.000 0.438 111 H N 3.298 122.446 119.070 0.130 0.000 2.495 111 H HA 0.733 5.300 4.556 0.018 0.000 0.348 111 H C -0.706 174.650 175.328 0.046 0.000 1.113 111 H CA -0.469 55.653 56.048 0.124 0.000 1.195 111 H CB 2.445 32.325 29.762 0.195 0.000 1.521 111 H HN 0.566 nan 8.280 nan 0.000 0.509 112 V N 0.522 120.491 119.914 0.091 0.000 2.962 112 V HA 0.576 4.707 4.120 0.018 0.000 0.313 112 V C -2.768 173.233 176.094 -0.155 0.000 1.099 112 V CA -2.428 59.825 62.300 -0.079 0.000 0.971 112 V CB 2.563 34.326 31.823 -0.100 0.000 1.028 112 V HN 0.527 nan 8.190 nan 0.000 0.430 113 P HA 0.380 nan 4.420 nan 0.000 0.284 113 P C -0.550 176.522 177.300 -0.380 0.000 1.292 113 P CA -0.212 62.627 63.100 -0.435 0.000 0.800 113 P CB 1.060 32.236 31.700 -0.872 0.000 1.188 114 Q N -0.944 118.724 119.800 -0.220 0.000 2.403 114 Q HA 0.114 4.465 4.340 0.018 0.000 0.203 114 Q C 0.198 176.193 176.000 -0.009 0.000 0.932 114 Q CA 0.537 56.303 55.803 -0.062 0.000 0.945 114 Q CB -0.249 28.507 28.738 0.029 0.000 1.045 114 Q HN 0.626 nan 8.270 nan 0.000 0.511 115 W N -0.086 121.160 121.300 -0.091 0.000 2.655 115 W HA 0.687 5.357 4.660 0.017 0.000 0.358 115 W C -0.524 175.885 176.519 -0.182 0.000 1.100 115 W CA -0.996 56.275 57.345 -0.124 0.000 1.195 115 W CB 0.829 30.200 29.460 -0.149 0.000 1.403 115 W HN -0.287 nan 8.180 nan 0.000 0.589 116 R N 0.691 121.343 120.500 0.254 0.000 2.832 116 R HA 0.493 4.844 4.340 0.018 0.000 0.271 116 R C -0.930 175.509 176.300 0.231 0.000 0.996 116 R CA -1.091 55.089 56.100 0.134 0.000 0.977 116 R CB 2.014 32.375 30.300 0.102 0.000 1.168 116 R HN 0.281 nan 8.270 nan 0.000 0.482 117 F N 1.128 121.265 119.950 0.313 0.000 2.459 117 F HA 0.179 4.717 4.527 0.018 0.000 0.346 117 F C 0.768 176.645 175.800 0.129 0.000 1.128 117 F CA -0.158 57.981 58.000 0.232 0.000 1.268 117 F CB 0.863 39.976 39.000 0.188 0.000 1.161 117 F HN 0.128 nan 8.300 nan 0.000 0.583 118 V N 0.151 120.235 119.914 0.283 0.000 2.789 118 V HA 0.891 5.021 4.120 0.018 0.000 0.311 118 V C -0.391 175.781 176.094 0.130 0.000 1.073 118 V CA -1.435 60.963 62.300 0.163 0.000 0.921 118 V CB 1.160 33.044 31.823 0.102 0.000 1.009 118 V HN 0.996 nan 8.190 nan 0.000 0.426 119 A N 2.368 125.243 122.820 0.091 0.000 2.454 119 A HA 0.498 4.829 4.320 0.018 0.000 0.260 119 A C 0.280 177.894 177.584 0.049 0.000 1.106 119 A CA 0.023 52.098 52.037 0.063 0.000 0.780 119 A CB -0.007 19.021 19.000 0.047 0.000 1.044 119 A HN 1.070 nan 8.150 nan 0.000 0.498 120 E N 4.054 124.279 120.200 0.041 0.000 2.351 120 E HA 0.178 4.538 4.350 0.018 0.000 0.266 120 E C -1.316 175.298 176.600 0.023 0.000 1.031 120 E CA -1.583 54.836 56.400 0.030 0.000 0.911 120 E CB 0.472 30.187 29.700 0.025 0.000 0.986 120 E HN 0.435 nan 8.360 nan 0.000 0.446 121 P HA -0.261 nan 4.420 nan 0.000 0.216 121 P C 1.070 178.378 177.300 0.013 0.000 1.151 121 P CA 2.115 65.225 63.100 0.016 0.000 0.953 121 P CB -0.051 31.657 31.700 0.014 0.000 0.789 122 G N -0.940 107.867 108.800 0.011 0.000 2.424 122 G HA2 -0.190 3.781 3.960 0.018 0.000 0.214 122 G HA3 -0.190 3.781 3.960 0.018 0.000 0.214 122 G C 1.774 176.679 174.900 0.008 0.000 1.202 122 G CA 1.786 46.892 45.100 0.009 0.000 0.793 122 G HN 0.480 nan 8.290 nan 0.000 0.534 123 S N -0.522 115.184 115.700 0.009 0.000 2.317 123 S HA 0.398 4.878 4.470 0.018 0.000 0.212 123 S C 1.910 176.515 174.600 0.008 0.000 1.030 123 S CA 1.751 59.956 58.200 0.007 0.000 0.970 123 S CB -0.316 62.888 63.200 0.007 0.000 0.928 123 S HN 1.424 nan 8.310 nan 0.000 0.451 124 G N 1.291 110.098 108.800 0.011 0.000 3.675 124 G HA2 -0.019 3.952 3.960 0.018 0.000 0.206 124 G HA3 -0.019 3.952 3.960 0.018 0.000 0.206 124 G C -0.083 174.824 174.900 0.012 0.000 1.086 124 G CA 0.170 45.277 45.100 0.012 0.000 0.894 124 G HN 0.775 nan 8.290 nan 0.000 0.412 125 E N 2.467 122.671 120.200 0.007 0.000 2.314 125 E HA 0.571 4.932 4.350 0.018 0.000 0.262 125 E C -0.060 176.548 176.600 0.014 0.000 1.093 125 E CA -0.698 55.702 56.400 -0.001 0.000 0.908 125 E CB 0.725 30.417 29.700 -0.015 0.000 1.091 125 E HN 0.506 nan 8.360 nan 0.000 0.425 126 L N 2.113 123.335 121.223 -0.002 0.000 2.292 126 L HA 0.417 4.768 4.340 0.018 0.000 0.284 126 L C 0.035 176.980 176.870 0.125 0.000 1.065 126 L CA -0.927 53.948 54.840 0.058 0.000 0.806 126 L CB 0.476 42.541 42.059 0.009 0.000 1.175 126 L HN 0.340 nan 8.230 nan 0.000 0.431 127 N N 2.643 121.469 118.700 0.209 0.000 2.404 127 N HA 0.505 5.256 4.740 0.018 0.000 0.297 127 N C -2.700 172.988 175.510 0.297 0.000 1.163 127 N CA -1.957 51.233 53.050 0.235 0.000 0.864 127 N CB 0.982 39.520 38.487 0.085 0.000 1.247 127 N HN 0.307 nan 8.380 nan 0.000 0.510 128 P HA 0.094 nan 4.420 nan 0.000 0.265 128 P C 0.039 177.119 177.300 -0.368 0.000 1.193 128 P CA 0.153 62.935 63.100 -0.531 0.000 0.765 128 P CB 0.429 31.409 31.700 -1.200 0.000 0.823 129 G N 3.470 112.128 108.800 -0.236 0.000 2.938 129 G HA2 0.625 4.596 3.960 0.018 0.000 0.258 129 G HA3 0.625 4.596 3.960 0.018 0.000 0.258 129 G C -2.692 172.148 174.900 -0.100 0.000 1.356 129 G CA -1.496 43.545 45.100 -0.098 0.000 1.052 129 G HN 0.336 nan 8.290 nan 0.000 0.550 130 P HA 0.368 nan 4.420 nan 0.000 0.274 130 P C -0.323 177.035 177.300 0.096 0.000 1.237 130 P CA -0.033 63.073 63.100 0.010 0.000 0.793 130 P CB 1.008 32.719 31.700 0.018 0.000 0.977 131 A N 1.585 124.469 122.820 0.107 0.000 2.488 131 A HA 0.276 4.606 4.320 0.018 0.000 0.249 131 A C 1.505 179.150 177.584 0.101 0.000 1.083 131 A CA 0.358 52.481 52.037 0.144 0.000 0.768 131 A CB -0.561 18.512 19.000 0.122 0.000 1.017 131 A HN 0.675 nan 8.150 nan 0.000 0.496 132 T N -0.117 114.497 114.554 0.099 0.000 3.057 132 T HA 0.206 4.567 4.350 0.018 0.000 0.254 132 T C 0.599 175.354 174.700 0.092 0.000 1.094 132 T CA 0.527 62.677 62.100 0.082 0.000 1.088 132 T CB -0.225 68.683 68.868 0.068 0.000 0.934 132 T HN 0.893 nan 8.240 nan 0.000 0.497 133 R N 0.056 120.617 120.500 0.102 0.000 2.710 133 R HA 0.692 5.043 4.340 0.018 0.000 0.270 133 R C -1.576 174.786 176.300 0.104 0.000 1.021 133 R CA -1.161 55.018 56.100 0.131 0.000 0.889 133 R CB 1.125 31.532 30.300 0.179 0.000 1.243 133 R HN 0.098 nan 8.270 nan 0.000 0.464 134 L N 1.184 122.468 121.223 0.101 0.000 2.343 134 L HA 0.683 5.033 4.340 0.018 0.000 0.275 134 L C -0.318 176.510 176.870 -0.071 0.000 1.056 134 L CA -1.322 53.502 54.840 -0.028 0.000 0.804 134 L CB 1.695 43.716 42.059 -0.062 0.000 1.203 134 L HN 0.414 nan 8.230 nan 0.000 0.440 135 V N 2.721 122.466 119.914 -0.281 0.000 2.487 135 V HA 0.501 4.632 4.120 0.018 0.000 0.298 135 V C -1.087 174.699 176.094 -0.513 0.000 1.028 135 V CA -0.280 61.755 62.300 -0.441 0.000 0.860 135 V CB 1.548 33.033 31.823 -0.564 0.000 0.991 135 V HN 0.472 nan 8.190 nan 0.000 0.427 136 F N 4.921 124.729 119.950 -0.235 0.000 2.388 136 F HA 0.460 4.997 4.527 0.017 0.000 0.358 136 F C 0.193 175.876 175.800 -0.195 0.000 1.122 136 F CA -0.511 57.398 58.000 -0.152 0.000 1.056 136 F CB 1.502 40.465 39.000 -0.062 0.000 1.155 136 F HN 0.561 nan 8.300 nan 0.000 0.461 137 D N 4.719 125.066 120.400 -0.088 0.000 2.467 137 D HA 0.287 4.937 4.640 0.018 0.000 0.220 137 D C -1.102 175.189 176.300 -0.014 0.000 1.103 137 D CA -0.364 53.577 54.000 -0.098 0.000 0.886 137 D CB 0.475 41.130 40.800 -0.241 0.000 1.025 137 D HN 0.172 nan 8.370 nan 0.000 0.514 138 L N 4.042 125.322 121.223 0.095 0.000 2.278 138 L HA 0.327 4.677 4.340 0.018 0.000 0.287 138 L C -0.148 176.766 176.870 0.073 0.000 1.072 138 L CA 0.005 54.873 54.840 0.046 0.000 0.819 138 L CB 1.166 43.257 42.059 0.054 0.000 1.176 138 L HN 0.289 nan 8.230 nan 0.000 0.435 139 D N 5.532 125.979 120.400 0.079 0.000 2.462 139 D HA 0.310 4.961 4.640 0.018 0.000 0.245 139 D C -2.476 173.914 176.300 0.150 0.000 1.122 139 D CA -1.154 52.931 54.000 0.142 0.000 0.864 139 D CB 1.858 42.803 40.800 0.242 0.000 1.098 139 D HN 0.231 nan 8.370 nan 0.000 0.541 140 P HA 0.162 nan 4.420 nan 0.000 0.271 140 P C 0.427 177.778 177.300 0.084 0.000 1.218 140 P CA -0.167 62.982 63.100 0.082 0.000 0.780 140 P CB 1.267 32.998 31.700 0.051 0.000 0.901 141 G N 1.623 110.468 108.800 0.076 0.000 2.563 141 G HA2 0.257 4.228 3.960 0.018 0.000 0.283 141 G HA3 0.257 4.228 3.960 0.018 0.000 0.283 141 G C -0.383 174.540 174.900 0.040 0.000 1.309 141 G CA -0.459 44.676 45.100 0.058 0.000 1.022 141 G HN 0.623 nan 8.290 nan 0.000 0.501 142 E N -0.951 119.267 120.200 0.029 0.000 2.465 142 E HA 0.349 4.710 4.350 0.018 0.000 0.260 142 E C 1.134 177.747 176.600 0.021 0.000 0.980 142 E CA 0.669 57.082 56.400 0.022 0.000 0.927 142 E CB 0.054 29.764 29.700 0.016 0.000 0.934 142 E HN 1.438 nan 8.360 nan 0.000 0.459 143 G N 3.038 111.849 108.800 0.018 0.000 2.305 143 G HA2 -0.249 3.722 3.960 0.018 0.000 0.287 143 G HA3 -0.249 3.722 3.960 0.018 0.000 0.287 143 G C -0.030 174.881 174.900 0.018 0.000 1.036 143 G CA 0.222 45.331 45.100 0.015 0.000 0.887 143 G HN 0.525 nan 8.290 nan 0.000 0.505 144 V N 3.392 123.319 119.914 0.022 0.000 2.389 144 V HA 0.404 4.535 4.120 0.018 0.000 0.264 144 V C 1.253 177.359 176.094 0.019 0.000 1.049 144 V CA -0.469 61.846 62.300 0.025 0.000 0.932 144 V CB 0.940 32.785 31.823 0.036 0.000 1.011 144 V HN 0.541 nan 8.190 nan 0.000 0.475 145 M N 5.075 124.684 119.600 0.016 0.000 2.248 145 M HA 0.118 4.608 4.480 0.018 0.000 0.345 145 M C 0.980 177.287 176.300 0.012 0.000 1.243 145 M CA 0.073 55.380 55.300 0.012 0.000 1.090 145 M CB 0.013 32.620 32.600 0.011 0.000 1.683 145 M HN 0.616 nan 8.290 nan 0.000 0.450 146 M N 4.767 124.371 119.600 0.006 0.000 2.117 146 M HA -0.033 4.457 4.480 0.018 0.000 0.262 146 M C 2.022 178.327 176.300 0.009 0.000 1.065 146 M CA 2.521 57.823 55.300 0.003 0.000 1.114 146 M CB -1.089 31.508 32.600 -0.005 0.000 1.361 146 M HN 0.943 nan 8.290 nan 0.000 0.408 147 A N -0.430 122.395 122.820 0.009 0.000 1.997 147 A HA -0.264 4.066 4.320 0.018 0.000 0.221 147 A C 2.210 179.806 177.584 0.019 0.000 1.172 147 A CA 2.181 54.226 52.037 0.014 0.000 0.645 147 A CB -0.944 18.063 19.000 0.011 0.000 0.813 147 A HN 0.775 nan 8.150 nan 0.000 0.454 148 Q N -1.231 118.580 119.800 0.019 0.000 2.297 148 Q HA -0.003 4.348 4.340 0.018 0.000 0.203 148 Q C 1.942 177.958 176.000 0.028 0.000 0.931 148 Q CA 0.863 56.680 55.803 0.023 0.000 0.885 148 Q CB -0.141 28.610 28.738 0.022 0.000 0.991 148 Q HN 0.491 nan 8.270 nan 0.000 0.498 149 L N 1.227 122.465 121.223 0.026 0.000 2.079 149 L HA -0.104 4.247 4.340 0.018 0.000 0.210 149 L C 2.149 179.039 176.870 0.033 0.000 1.081 149 L CA 2.246 57.102 54.840 0.028 0.000 0.752 149 L CB -0.700 41.370 42.059 0.019 0.000 0.896 149 L HN 0.255 nan 8.230 nan 0.000 0.433 150 A N -1.607 121.235 122.820 0.036 0.000 1.903 150 A HA -0.106 4.225 4.320 0.018 0.000 0.213 150 A C 2.183 179.813 177.584 0.077 0.000 1.185 150 A CA 0.936 53.010 52.037 0.062 0.000 0.628 150 A CB -0.562 18.473 19.000 0.058 0.000 0.830 150 A HN 0.432 nan 8.150 nan 0.000 0.446 151 E N 0.201 120.431 120.200 0.050 0.000 2.113 151 E HA -0.214 4.147 4.350 0.018 0.000 0.210 151 E C 2.106 178.725 176.600 0.032 0.000 1.040 151 E CA 1.933 58.354 56.400 0.035 0.000 0.847 151 E CB -0.379 29.335 29.700 0.024 0.000 0.755 151 E HN 0.343 nan 8.360 nan 0.000 0.459 152 V N 0.996 120.930 119.914 0.033 0.000 2.270 152 V HA -0.262 3.869 4.120 0.018 0.000 0.245 152 V C 2.539 178.650 176.094 0.029 0.000 1.043 152 V CA 1.833 64.147 62.300 0.023 0.000 1.014 152 V CB -0.968 30.870 31.823 0.026 0.000 0.645 152 V HN 0.350 nan 8.190 nan 0.000 0.447 153 A N -0.170 122.692 122.820 0.069 0.000 1.948 153 A HA -0.286 4.044 4.320 0.018 0.000 0.220 153 A C 2.380 180.090 177.584 0.210 0.000 1.177 153 A CA 2.155 54.274 52.037 0.137 0.000 0.636 153 A CB -0.557 18.538 19.000 0.159 0.000 0.815 153 A HN 0.514 nan 8.150 nan 0.000 0.449 154 R N -0.932 119.665 120.500 0.162 0.000 2.075 154 R HA -0.048 4.303 4.340 0.018 0.000 0.232 154 R C 2.527 178.781 176.300 -0.077 0.000 1.126 154 R CA 1.114 57.224 56.100 0.016 0.000 0.963 154 R CB -0.452 29.851 30.300 0.004 0.000 0.858 154 R HN 0.529 nan 8.270 nan 0.000 0.435 155 A N 0.654 123.447 122.820 -0.044 0.000 1.933 155 A HA -0.120 4.211 4.320 0.018 0.000 0.218 155 A C 2.314 179.835 177.584 -0.105 0.000 1.175 155 A CA 1.348 53.344 52.037 -0.068 0.000 0.628 155 A CB -0.465 18.509 19.000 -0.044 0.000 0.814 155 A HN 0.119 nan 8.150 nan 0.000 0.444 156 V N 0.000 119.844 119.914 -0.117 0.000 2.358 156 V HA -0.234 3.897 4.120 0.018 0.000 0.246 156 V C 2.649 178.624 176.094 -0.199 0.000 1.047 156 V CA 2.181 64.346 62.300 -0.226 0.000 1.035 156 V CB -0.769 30.855 31.823 -0.333 0.000 0.658 156 V HN 0.673 nan 8.190 nan 0.000 0.452 157 R N 0.233 120.652 120.500 -0.136 0.000 2.081 157 R HA -0.193 4.158 4.340 0.018 0.000 0.235 157 R C 1.928 178.105 176.300 -0.205 0.000 1.131 157 R CA 2.168 58.156 56.100 -0.188 0.000 0.960 157 R CB -0.332 29.688 30.300 -0.467 0.000 0.856 157 R HN 0.512 nan 8.270 nan 0.000 0.436 158 D N 0.578 120.860 120.400 -0.198 0.000 2.183 158 D HA -0.121 4.529 4.640 0.018 0.000 0.203 158 D C 1.919 178.150 176.300 -0.115 0.000 0.969 158 D CA 0.692 54.596 54.000 -0.160 0.000 0.842 158 D CB -0.097 40.617 40.800 -0.143 0.000 0.957 158 D HN 0.264 nan 8.370 nan 0.000 0.484 159 L N 0.088 121.243 121.223 -0.113 0.000 2.093 159 L HA -0.057 4.294 4.340 0.018 0.000 0.208 159 L C 2.241 179.069 176.870 -0.070 0.000 1.085 159 L CA 0.618 55.405 54.840 -0.089 0.000 0.755 159 L CB -0.018 41.980 42.059 -0.101 0.000 0.904 159 L HN 0.061 nan 8.230 nan 0.000 0.435 160 L N -1.188 119.986 121.223 -0.081 0.000 2.131 160 L HA -0.069 4.282 4.340 0.018 0.000 0.206 160 L C 2.729 179.585 176.870 -0.023 0.000 1.087 160 L CA 0.814 55.636 54.840 -0.030 0.000 0.767 160 L CB -0.589 41.465 42.059 -0.007 0.000 0.917 160 L HN 0.198 nan 8.230 nan 0.000 0.441 161 A N -0.354 122.430 122.820 -0.059 0.000 2.019 161 A HA -0.192 4.138 4.320 0.018 0.000 0.219 161 A C 1.415 178.973 177.584 -0.044 0.000 1.164 161 A CA 1.437 53.438 52.037 -0.060 0.000 0.644 161 A CB -0.419 18.519 19.000 -0.104 0.000 0.805 161 A HN 0.305 nan 8.150 nan 0.000 0.449 162 D N -0.693 119.680 120.400 -0.045 0.000 2.348 162 D HA 0.123 4.773 4.640 0.018 0.000 0.248 162 D C 0.345 176.636 176.300 -0.016 0.000 1.142 162 D CA 0.677 54.657 54.000 -0.033 0.000 0.904 162 D CB -0.117 40.660 40.800 -0.037 0.000 0.901 162 D HN 0.544 nan 8.370 nan 0.000 0.523 163 I N -1.866 118.700 120.570 -0.006 0.000 3.809 163 I HA 0.169 4.349 4.170 0.018 0.000 0.325 163 I C 1.117 177.244 176.117 0.017 0.000 1.447 163 I CA -0.362 60.944 61.300 0.009 0.000 1.027 163 I CB 0.982 38.994 38.000 0.020 0.000 1.567 163 I HN -0.063 nan 8.210 nan 0.000 0.616 164 G N 1.751 110.555 108.800 0.007 0.000 2.225 164 G HA2 -0.265 3.705 3.960 0.018 0.000 0.267 164 G HA3 -0.265 3.705 3.960 0.018 0.000 0.267 164 G C 0.008 174.927 174.900 0.031 0.000 1.024 164 G CA 0.225 45.333 45.100 0.013 0.000 0.784 164 G HN 0.356 nan 8.290 nan 0.000 0.507 165 L N 0.005 121.250 121.223 0.036 0.000 2.307 165 L HA 0.605 4.956 4.340 0.018 0.000 0.284 165 L C 0.676 177.583 176.870 0.062 0.000 1.023 165 L CA -1.240 53.643 54.840 0.071 0.000 0.810 165 L CB 1.883 43.998 42.059 0.093 0.000 1.231 165 L HN -0.054 nan 8.230 nan 0.000 0.423 166 V N 1.670 121.643 119.914 0.099 0.000 2.743 166 V HA 0.486 4.617 4.120 0.018 0.000 0.301 166 V C 0.171 176.330 176.094 0.109 0.000 1.057 166 V CA -0.300 62.029 62.300 0.049 0.000 1.006 166 V CB 1.793 33.647 31.823 0.052 0.000 1.024 166 V HN 0.817 nan 8.190 nan 0.000 0.473 167 T N 3.401 117.961 114.554 0.010 0.000 2.886 167 T HA 0.654 5.015 4.350 0.018 0.000 0.292 167 T C -0.980 173.814 174.700 0.156 0.000 1.012 167 T CA -0.191 62.042 62.100 0.222 0.000 0.982 167 T CB 1.077 70.139 68.868 0.324 0.000 1.018 167 T HN 0.275 nan 8.240 nan 0.000 0.451 168 F N 3.900 124.031 119.950 0.302 0.000 2.449 168 F HA 0.456 4.990 4.527 0.012 0.000 0.342 168 F C -2.195 173.573 175.800 -0.053 0.000 1.127 168 F CA -2.440 55.627 58.000 0.112 0.000 0.975 168 F CB 2.044 41.107 39.000 0.105 0.000 1.146 168 F HN 0.261 nan 8.300 nan 0.000 0.444 169 P HA 0.319 nan 4.420 nan 0.000 0.284 169 P C -0.999 176.225 177.300 -0.127 0.000 1.253 169 P CA -0.372 62.545 63.100 -0.305 0.000 0.800 169 P CB 2.219 33.473 31.700 -0.743 0.000 0.961 170 V N 2.693 122.590 119.914 -0.030 0.000 2.569 170 V HA 0.273 4.404 4.120 0.018 0.000 0.301 170 V C 0.513 176.553 176.094 -0.091 0.000 1.044 170 V CA -0.570 61.707 62.300 -0.039 0.000 0.874 170 V CB 1.862 33.743 31.823 0.097 0.000 1.002 170 V HN 0.702 nan 8.190 nan 0.000 0.424 171 T N 0.858 115.331 114.554 -0.135 0.000 2.919 171 T HA 0.166 4.527 4.350 0.018 0.000 0.302 171 T C 1.321 175.897 174.700 -0.207 0.000 1.031 171 T CA 0.223 62.224 62.100 -0.165 0.000 1.127 171 T CB 1.323 70.113 68.868 -0.130 0.000 0.952 171 T HN 0.855 nan 8.240 nan 0.000 0.540 172 S N 1.565 117.080 115.700 -0.308 0.000 2.481 172 S HA 0.234 4.715 4.470 0.018 0.000 0.231 172 S C 2.014 176.527 174.600 -0.144 0.000 0.996 172 S CA 0.331 58.324 58.200 -0.345 0.000 0.942 172 S CB -0.950 61.946 63.200 -0.506 0.000 0.768 172 S HN 2.061 nan 8.310 nan 0.000 0.520 173 G N 0.012 108.742 108.800 -0.116 0.000 2.176 173 G HA2 -0.298 3.672 3.960 0.018 0.000 0.253 173 G HA3 -0.298 3.672 3.960 0.018 0.000 0.253 173 G C 0.567 175.435 174.900 -0.053 0.000 0.979 173 G CA 0.651 45.706 45.100 -0.075 0.000 0.641 173 G HN 0.727 nan 8.290 nan 0.000 0.530 174 S N -1.241 114.425 115.700 -0.057 0.000 3.609 174 S HA 0.532 5.013 4.470 0.018 0.000 0.182 174 S C 1.569 176.155 174.600 -0.023 0.000 0.942 174 S CA 0.967 59.156 58.200 -0.019 0.000 1.310 174 S CB 0.417 63.627 63.200 0.017 0.000 1.020 174 S HN 0.229 nan 8.310 nan 0.000 0.841 175 K N -0.365 120.028 120.400 -0.012 0.000 2.399 175 K HA 0.325 4.656 4.320 0.018 0.000 0.196 175 K C 0.779 177.369 176.600 -0.017 0.000 1.117 175 K CA 0.396 56.680 56.287 -0.004 0.000 0.965 175 K CB 0.858 33.373 32.500 0.024 0.000 0.983 175 K HN 0.463 nan 8.250 nan 0.000 0.531 176 G N 0.463 109.241 108.800 -0.038 0.000 3.264 176 G HA2 0.519 4.490 3.960 0.018 0.000 0.168 176 G HA3 0.519 4.490 3.960 0.018 0.000 0.168 176 G C -1.745 173.088 174.900 -0.112 0.000 1.145 176 G CA -0.346 44.731 45.100 -0.039 0.000 0.855 176 G HN 0.006 nan 8.290 nan 0.000 0.629 177 L N -0.461 120.712 121.223 -0.084 0.000 2.455 177 L HA 0.623 4.973 4.340 0.018 0.000 0.264 177 L C -1.358 175.533 176.870 0.035 0.000 0.968 177 L CA -0.704 54.077 54.840 -0.097 0.000 0.827 177 L CB 1.914 43.947 42.059 -0.044 0.000 1.317 177 L HN 0.708 nan 8.230 nan 0.000 0.407 178 H N 4.732 123.775 119.070 -0.044 0.000 2.524 178 H HA 0.680 5.246 4.556 0.017 0.000 0.353 178 H C -1.108 174.167 175.328 -0.088 0.000 1.136 178 H CA -1.036 54.953 56.048 -0.097 0.000 1.193 178 H CB 2.030 31.716 29.762 -0.127 0.000 1.558 178 H HN 0.420 nan 8.280 nan 0.000 0.515 179 L N 3.978 125.213 121.223 0.021 0.000 2.325 179 L HA 0.352 4.703 4.340 0.018 0.000 0.281 179 L C -1.135 175.757 176.870 0.036 0.000 1.004 179 L CA -0.739 54.163 54.840 0.104 0.000 0.823 179 L CB 0.911 43.079 42.059 0.182 0.000 1.236 179 L HN 0.540 nan 8.230 nan 0.000 0.415 180 Y N 1.007 121.451 120.300 0.239 0.000 2.387 180 Y HA 0.492 5.052 4.550 0.017 0.000 0.336 180 Y C 0.422 176.528 175.900 0.344 0.000 1.067 180 Y CA -0.490 57.748 58.100 0.230 0.000 1.114 180 Y CB 2.285 40.818 38.460 0.121 0.000 1.208 180 Y HN 0.375 nan 8.280 nan 0.000 0.458 181 T N 5.324 120.142 114.554 0.440 0.000 2.890 181 T HA 0.318 4.679 4.350 0.018 0.000 0.295 181 T C -2.926 171.956 174.700 0.303 0.000 0.993 181 T CA -1.679 60.654 62.100 0.388 0.000 0.979 181 T CB 1.481 70.550 68.868 0.335 0.000 0.967 181 T HN 0.248 nan 8.240 nan 0.000 0.441 182 P HA 0.340 nan 4.420 nan 0.000 0.280 182 P C -0.861 176.538 177.300 0.166 0.000 1.244 182 P CA -0.551 62.669 63.100 0.200 0.000 0.784 182 P CB 0.784 32.595 31.700 0.186 0.000 0.913 183 L N 3.191 124.490 121.223 0.127 0.000 2.255 183 L HA 0.207 4.557 4.340 0.018 0.000 0.289 183 L C 1.437 178.358 176.870 0.085 0.000 1.046 183 L CA -0.217 54.685 54.840 0.102 0.000 0.816 183 L CB 0.338 42.449 42.059 0.087 0.000 1.197 183 L HN 0.249 nan 8.230 nan 0.000 0.427 184 D N 1.229 121.677 120.400 0.081 0.000 2.123 184 D HA -0.166 4.484 4.640 0.018 0.000 0.196 184 D C 0.593 176.925 176.300 0.054 0.000 0.992 184 D CA 1.492 55.532 54.000 0.066 0.000 0.833 184 D CB 0.347 41.184 40.800 0.062 0.000 0.954 184 D HN 0.369 nan 8.370 nan 0.000 0.455 185 E N -0.002 120.229 120.200 0.051 0.000 2.092 185 E HA 0.302 4.663 4.350 0.018 0.000 0.271 185 E C -2.481 174.145 176.600 0.045 0.000 0.919 185 E CA -2.447 53.979 56.400 0.043 0.000 0.760 185 E CB 1.183 30.904 29.700 0.036 0.000 1.106 185 E HN -0.038 nan 8.360 nan 0.000 0.408 186 P HA 0.125 nan 4.420 nan 0.000 0.272 186 P C -1.163 176.159 177.300 0.037 0.000 1.223 186 P CA -0.421 62.707 63.100 0.047 0.000 0.784 186 P CB 0.892 32.621 31.700 0.048 0.000 0.923 187 V N 1.413 121.350 119.914 0.038 0.000 2.808 187 V HA 0.437 4.568 4.120 0.018 0.000 0.308 187 V C -0.173 175.934 176.094 0.022 0.000 1.099 187 V CA -0.569 61.747 62.300 0.026 0.000 0.920 187 V CB 2.015 33.855 31.823 0.028 0.000 1.014 187 V HN 0.794 nan 8.190 nan 0.000 0.425 188 S N 4.586 120.288 115.700 0.004 0.000 2.559 188 S HA 0.064 4.544 4.470 0.018 0.000 0.282 188 S C 1.246 175.847 174.600 0.002 0.000 1.336 188 S CA 0.658 58.850 58.200 -0.013 0.000 1.037 188 S CB 1.107 64.289 63.200 -0.031 0.000 0.853 188 S HN 1.055 nan 8.310 nan 0.000 0.523 189 S N 2.422 118.120 115.700 -0.003 0.000 2.383 189 S HA -0.119 4.361 4.470 0.018 0.000 0.229 189 S C 2.142 176.758 174.600 0.027 0.000 1.030 189 S CA 1.149 59.369 58.200 0.033 0.000 1.002 189 S CB -0.388 62.846 63.200 0.057 0.000 0.829 189 S HN 0.710 nan 8.310 nan 0.000 0.467 190 R N 0.772 121.277 120.500 0.010 0.000 2.083 190 R HA -0.083 4.267 4.340 0.018 0.000 0.237 190 R C 2.661 178.970 176.300 0.015 0.000 1.137 190 R CA 1.458 57.569 56.100 0.017 0.000 0.951 190 R CB -1.128 29.175 30.300 0.005 0.000 0.851 190 R HN 0.496 nan 8.270 nan 0.000 0.434 191 G N 1.174 109.979 108.800 0.007 0.000 2.418 191 G HA2 -0.245 3.726 3.960 0.018 0.000 0.217 191 G HA3 -0.245 3.726 3.960 0.018 0.000 0.217 191 G C 1.662 176.567 174.900 0.009 0.000 1.158 191 G CA 0.938 46.041 45.100 0.006 0.000 0.771 191 G HN 0.423 nan 8.290 nan 0.000 0.545 192 A N 0.542 123.371 122.820 0.015 0.000 1.865 192 A HA -0.079 4.251 4.320 0.018 0.000 0.217 192 A C 2.549 180.132 177.584 -0.003 0.000 1.191 192 A CA 2.690 54.732 52.037 0.008 0.000 0.623 192 A CB -1.247 17.762 19.000 0.014 0.000 0.826 192 A HN 0.311 nan 8.150 nan 0.000 0.444 193 T N -0.098 114.473 114.554 0.027 0.000 2.624 193 T HA -0.198 4.162 4.350 0.018 0.000 0.268 193 T C 1.852 176.560 174.700 0.015 0.000 1.041 193 T CA 1.801 63.947 62.100 0.078 0.000 1.159 193 T CB -0.775 68.176 68.868 0.139 0.000 0.863 193 T HN 0.151 nan 8.240 nan 0.000 0.434 194 V N 1.309 121.213 119.914 -0.018 0.000 2.278 194 V HA -0.188 3.943 4.120 0.018 0.000 0.251 194 V C 2.412 178.461 176.094 -0.075 0.000 1.062 194 V CA 1.881 64.141 62.300 -0.068 0.000 1.038 194 V CB -0.714 31.085 31.823 -0.040 0.000 0.646 194 V HN 0.331 nan 8.190 nan 0.000 0.447 195 L N 0.331 121.538 121.223 -0.027 0.000 2.027 195 L HA -0.029 4.322 4.340 0.018 0.000 0.206 195 L C 2.470 179.362 176.870 0.037 0.000 1.074 195 L CA 2.319 57.163 54.840 0.007 0.000 0.745 195 L CB -0.936 41.145 42.059 0.037 0.000 0.898 195 L HN 0.222 nan 8.230 nan 0.000 0.433 196 A N -0.502 122.318 122.820 0.001 0.000 1.883 196 A HA -0.310 4.020 4.320 0.018 0.000 0.217 196 A C 2.467 180.090 177.584 0.065 0.000 1.186 196 A CA 2.221 54.262 52.037 0.006 0.000 0.624 196 A CB -0.727 18.130 19.000 -0.239 0.000 0.822 196 A HN 0.504 nan 8.150 nan 0.000 0.444 197 K N -0.747 119.549 120.400 -0.173 0.000 2.063 197 K HA -0.168 4.162 4.320 0.018 0.000 0.208 197 K C 2.363 178.734 176.600 -0.382 0.000 1.048 197 K CA 1.549 57.437 56.287 -0.666 0.000 0.928 197 K CB -0.178 31.674 32.500 -1.081 0.000 0.713 197 K HN 0.447 nan 8.250 nan 0.000 0.442 198 R N 0.198 120.584 120.500 -0.190 0.000 2.092 198 R HA -0.083 4.267 4.340 0.018 0.000 0.231 198 R C 2.110 178.391 176.300 -0.032 0.000 1.119 198 R CA 1.140 57.176 56.100 -0.106 0.000 0.970 198 R CB -0.045 30.215 30.300 -0.066 0.000 0.864 198 R HN 0.051 nan 8.270 nan 0.000 0.440 199 V N 1.024 120.969 119.914 0.052 0.000 2.255 199 V HA -0.270 3.861 4.120 0.018 0.000 0.247 199 V C 2.499 178.631 176.094 0.062 0.000 1.051 199 V CA 2.017 64.366 62.300 0.082 0.000 1.018 199 V CB -0.877 31.064 31.823 0.198 0.000 0.641 199 V HN 0.502 nan 8.190 nan 0.000 0.445 200 A N -0.783 122.118 122.820 0.136 0.000 1.892 200 A HA -0.337 3.994 4.320 0.018 0.000 0.218 200 A C 2.190 179.815 177.584 0.067 0.000 1.188 200 A CA 2.313 54.434 52.037 0.140 0.000 0.631 200 A CB -0.607 18.553 19.000 0.267 0.000 0.822 200 A HN 0.644 nan 8.150 nan 0.000 0.447 201 Q N -1.401 118.396 119.800 -0.004 0.000 2.124 201 Q HA -0.135 4.215 4.340 0.018 0.000 0.202 201 Q C 2.396 178.395 176.000 -0.002 0.000 0.977 201 Q CA 1.340 57.137 55.803 -0.011 0.000 0.850 201 Q CB -0.144 28.551 28.738 -0.071 0.000 0.901 201 Q HN 0.636 nan 8.270 nan 0.000 0.429 202 R N 0.255 120.749 120.500 -0.010 0.000 2.115 202 R HA -0.082 4.268 4.340 0.018 0.000 0.226 202 R C 2.104 178.400 176.300 -0.007 0.000 1.100 202 R CA 0.595 56.688 56.100 -0.011 0.000 0.980 202 R CB -0.010 30.279 30.300 -0.018 0.000 0.875 202 R HN 0.199 nan 8.270 nan 0.000 0.445 203 L N 0.876 122.097 121.223 -0.003 0.000 2.023 203 L HA -0.134 4.217 4.340 0.018 0.000 0.205 203 L C 2.382 179.263 176.870 0.018 0.000 1.073 203 L CA 1.626 56.465 54.840 -0.003 0.000 0.745 203 L CB -0.349 41.704 42.059 -0.010 0.000 0.900 203 L HN 0.197 nan 8.230 nan 0.000 0.435 204 E N -0.807 119.417 120.200 0.039 0.000 2.114 204 E HA -0.358 4.003 4.350 0.018 0.000 0.199 204 E C 2.129 178.751 176.600 0.037 0.000 1.008 204 E CA 1.923 58.356 56.400 0.055 0.000 0.810 204 E CB -0.114 29.634 29.700 0.080 0.000 0.739 204 E HN 0.557 nan 8.360 nan 0.000 0.456 205 Q N -0.515 119.299 119.800 0.024 0.000 2.083 205 Q HA -0.092 4.258 4.340 0.018 0.000 0.198 205 Q C 2.019 178.024 176.000 0.009 0.000 0.969 205 Q CA 1.114 56.926 55.803 0.015 0.000 0.838 205 Q CB -0.080 28.663 28.738 0.008 0.000 0.900 205 Q HN 0.342 nan 8.270 nan 0.000 0.436 206 A N 1.003 123.826 122.820 0.004 0.000 2.066 206 A HA -0.029 4.302 4.320 0.018 0.000 0.218 206 A C 1.260 178.845 177.584 0.001 0.000 1.157 206 A CA 1.070 53.105 52.037 -0.002 0.000 0.670 206 A CB -0.124 18.869 19.000 -0.011 0.000 0.804 206 A HN 0.539 nan 8.150 nan 0.000 0.453 207 M N -2.932 116.673 119.600 0.009 0.000 2.400 207 M HA 0.341 4.832 4.480 0.018 0.000 0.241 207 M C -2.715 173.598 176.300 0.022 0.000 1.158 207 M CA -1.631 53.676 55.300 0.012 0.000 0.613 207 M CB 1.134 33.740 32.600 0.010 0.000 1.615 207 M HN -0.184 nan 8.290 nan 0.000 0.371 208 P HA -0.131 nan 4.420 nan 0.000 0.216 208 P C 1.517 178.837 177.300 0.033 0.000 1.150 208 P CA 2.112 65.230 63.100 0.029 0.000 0.843 208 P CB 0.207 31.921 31.700 0.023 0.000 0.787 209 A N -1.629 121.208 122.820 0.027 0.000 2.119 209 A HA -0.007 4.324 4.320 0.018 0.000 0.217 209 A C 1.826 179.430 177.584 0.033 0.000 1.153 209 A CA 1.080 53.133 52.037 0.027 0.000 0.692 209 A CB -1.020 17.992 19.000 0.021 0.000 0.799 209 A HN 0.198 nan 8.150 nan 0.000 0.458 210 L N -1.698 119.547 121.223 0.037 0.000 2.840 210 L HA 0.255 4.606 4.340 0.018 0.000 0.249 210 L C -0.574 176.332 176.870 0.059 0.000 1.119 210 L CA -0.087 54.779 54.840 0.043 0.000 0.930 210 L CB 0.622 42.702 42.059 0.034 0.000 1.295 210 L HN 0.000 nan 8.230 nan 0.000 0.534 211 V N -0.550 119.403 119.914 0.065 0.000 2.604 211 V HA 0.539 4.670 4.120 0.018 0.000 0.305 211 V C -0.360 175.803 176.094 0.116 0.000 1.043 211 V CA -0.431 61.922 62.300 0.088 0.000 0.888 211 V CB 2.068 33.933 31.823 0.070 0.000 0.995 211 V HN 0.082 nan 8.190 nan 0.000 0.429 212 T N 1.028 115.686 114.554 0.174 0.000 2.861 212 T HA 0.413 4.774 4.350 0.018 0.000 0.287 212 T C 0.802 175.706 174.700 0.341 0.000 1.003 212 T CA 0.239 62.473 62.100 0.223 0.000 0.977 212 T CB 1.801 70.793 68.868 0.207 0.000 0.996 212 T HN 0.914 nan 8.240 nan 0.000 0.448 213 S N 2.091 117.994 115.700 0.338 0.000 2.503 213 S HA 0.148 4.629 4.470 0.018 0.000 0.215 213 S C 1.026 176.018 174.600 0.654 0.000 1.003 213 S CA 0.267 58.756 58.200 0.482 0.000 0.910 213 S CB -0.367 63.051 63.200 0.364 0.000 0.790 213 S HN 0.939 nan 8.310 nan 0.000 0.514 214 T N 0.766 115.580 114.554 0.432 0.000 2.817 214 T HA 0.551 4.912 4.350 0.018 0.000 0.293 214 T C -0.299 174.427 174.700 0.043 0.000 0.964 214 T CA -0.726 61.545 62.100 0.284 0.000 1.085 214 T CB 0.683 69.645 68.868 0.158 0.000 0.921 214 T HN 0.353 nan 8.240 nan 0.000 0.502 215 M N 3.669 123.222 119.600 -0.078 0.000 2.200 215 M HA 0.335 4.826 4.480 0.018 0.000 0.355 215 M C -0.541 175.550 176.300 -0.349 0.000 1.283 215 M CA 0.193 55.193 55.300 -0.501 0.000 1.124 215 M CB 0.508 32.945 32.600 -0.272 0.000 1.625 215 M HN 0.793 nan 8.290 nan 0.000 0.463 216 T N 4.329 118.615 114.554 -0.446 0.000 2.876 216 T HA 0.340 4.700 4.350 0.018 0.000 0.289 216 T C 0.795 175.377 174.700 -0.197 0.000 1.014 216 T CA -0.766 61.189 62.100 -0.242 0.000 0.986 216 T CB 1.770 70.523 68.868 -0.191 0.000 1.021 216 T HN 0.721 nan 8.240 nan 0.000 0.458 217 K N 1.294 121.622 120.400 -0.120 0.000 2.103 217 K HA -0.032 4.299 4.320 0.018 0.000 0.207 217 K C 0.825 177.380 176.600 -0.074 0.000 1.048 217 K CA 0.997 57.232 56.287 -0.086 0.000 0.930 217 K CB 0.004 32.470 32.500 -0.056 0.000 0.716 217 K HN 0.629 nan 8.250 nan 0.000 0.444 218 S N 1.142 116.800 115.700 -0.070 0.000 2.594 218 S HA 0.351 4.832 4.470 0.018 0.000 0.322 218 S C -0.150 174.407 174.600 -0.071 0.000 1.085 218 S CA -0.956 57.211 58.200 -0.055 0.000 1.116 218 S CB 0.992 64.173 63.200 -0.032 0.000 0.979 218 S HN 0.022 nan 8.310 nan 0.000 0.465 219 L N 2.885 124.061 121.223 -0.078 0.000 2.581 219 L HA 0.045 4.396 4.340 0.018 0.000 0.299 219 L C 1.173 178.018 176.870 -0.041 0.000 1.261 219 L CA 0.887 55.676 54.840 -0.085 0.000 0.866 219 L CB 0.222 42.257 42.059 -0.039 0.000 1.113 219 L HN 0.643 nan 8.230 nan 0.000 0.514 220 R N 2.802 123.283 120.500 -0.032 0.000 2.267 220 R HA 0.403 4.754 4.340 0.018 0.000 0.319 220 R C -0.080 176.233 176.300 0.021 0.000 1.067 220 R CA -0.477 55.622 56.100 -0.003 0.000 0.936 220 R CB 0.692 30.995 30.300 0.005 0.000 1.006 220 R HN 0.779 nan 8.270 nan 0.000 0.452 221 A N 2.257 125.086 122.820 0.016 0.000 2.584 221 A HA 0.249 4.579 4.320 0.018 0.000 0.239 221 A C 1.415 179.016 177.584 0.027 0.000 1.043 221 A CA 1.013 53.062 52.037 0.020 0.000 0.756 221 A CB -0.282 18.726 19.000 0.014 0.000 0.963 221 A HN 1.010 nan 8.150 nan 0.000 0.511 222 G N 1.465 110.283 108.800 0.030 0.000 2.245 222 G HA2 -0.267 3.704 3.960 0.018 0.000 0.264 222 G HA3 -0.267 3.704 3.960 0.018 0.000 0.264 222 G C 0.323 175.248 174.900 0.041 0.000 0.985 222 G CA 1.215 46.334 45.100 0.031 0.000 0.625 222 G HN 0.906 nan 8.290 nan 0.000 0.536 223 K N -0.398 120.034 120.400 0.053 0.000 2.166 223 K HA 0.727 5.058 4.320 0.018 0.000 0.245 223 K C 0.039 176.695 176.600 0.093 0.000 0.967 223 K CA -0.609 55.721 56.287 0.071 0.000 0.863 223 K CB 2.373 34.923 32.500 0.082 0.000 1.107 223 K HN 0.108 nan 8.250 nan 0.000 0.436 224 V N 2.778 122.754 119.914 0.103 0.000 2.394 224 V HA 0.317 4.448 4.120 0.018 0.000 0.282 224 V C -0.807 175.400 176.094 0.187 0.000 1.031 224 V CA -0.680 61.693 62.300 0.121 0.000 0.881 224 V CB 0.744 32.614 31.823 0.079 0.000 0.982 224 V HN 0.578 nan 8.190 nan 0.000 0.451 225 F N 6.083 126.065 119.950 0.053 0.000 2.405 225 F HA 0.573 5.112 4.527 0.019 0.000 0.355 225 F C -0.104 175.744 175.800 0.079 0.000 1.121 225 F CA -0.783 57.253 58.000 0.060 0.000 1.112 225 F CB 1.204 40.225 39.000 0.033 0.000 1.126 225 F HN 0.243 nan 8.300 nan 0.000 0.481 226 V N 6.368 126.073 119.914 -0.348 0.000 2.389 226 V HA 0.073 4.204 4.120 0.018 0.000 0.264 226 V C -0.150 175.435 176.094 -0.849 0.000 1.049 226 V CA -0.420 61.658 62.300 -0.369 0.000 0.932 226 V CB 0.654 32.486 31.823 0.015 0.000 1.011 226 V HN 0.597 nan 8.190 nan 0.000 0.475 227 D N 6.252 126.089 120.400 -0.938 0.000 2.470 227 D HA 0.066 4.716 4.640 0.018 0.000 0.226 227 D C 1.053 177.117 176.300 -0.394 0.000 1.196 227 D CA -0.384 53.089 54.000 -0.877 0.000 0.979 227 D CB 0.356 40.825 40.800 -0.552 0.000 1.059 227 D HN 0.725 nan 8.370 nan 0.000 0.515 228 W N 2.340 123.515 121.300 -0.208 0.000 2.518 228 W HA -0.072 4.598 4.660 0.017 0.000 0.273 228 W C 1.138 177.576 176.519 -0.135 0.000 1.247 228 W CA 0.460 57.706 57.345 -0.164 0.000 1.288 228 W CB -1.165 28.254 29.460 -0.069 0.000 1.107 228 W HN 0.355 nan 8.180 nan 0.000 0.586 229 S N 0.484 115.903 115.700 -0.470 0.000 2.603 229 S HA -0.113 4.368 4.470 0.018 0.000 0.229 229 S C 1.498 176.007 174.600 -0.152 0.000 0.972 229 S CA 0.454 58.481 58.200 -0.288 0.000 0.935 229 S CB -0.439 62.391 63.200 -0.616 0.000 0.769 229 S HN 0.125 nan 8.310 nan 0.000 0.536 230 Q N 1.640 121.335 119.800 -0.175 0.000 2.541 230 Q HA 0.122 4.472 4.340 0.018 0.000 0.215 230 Q C 0.824 176.761 176.000 -0.105 0.000 0.977 230 Q CA 0.465 56.181 55.803 -0.146 0.000 0.934 230 Q CB -0.422 28.192 28.738 -0.206 0.000 0.988 230 Q HN 0.669 nan 8.270 nan 0.000 0.521 231 N N -0.070 118.589 118.700 -0.068 0.000 2.280 231 N HA -0.031 4.719 4.740 0.018 0.000 0.192 231 N C 0.192 175.723 175.510 0.035 0.000 1.109 231 N CA 0.018 53.050 53.050 -0.031 0.000 0.855 231 N CB 0.503 38.959 38.487 -0.053 0.000 0.974 231 N HN -0.005 nan 8.380 nan 0.000 0.482 232 S N 0.083 115.806 115.700 0.038 0.000 2.525 232 S HA 0.117 4.598 4.470 0.018 0.000 0.285 232 S C 1.585 176.240 174.600 0.091 0.000 1.283 232 S CA -0.378 57.858 58.200 0.060 0.000 1.072 232 S CB 0.847 64.069 63.200 0.038 0.000 0.867 232 S HN 0.363 nan 8.310 nan 0.000 0.492 233 G N 2.961 111.831 108.800 0.117 0.000 2.527 233 G HA2 -0.150 3.820 3.960 0.018 0.000 0.219 233 G HA3 -0.150 3.820 3.960 0.018 0.000 0.219 233 G C 1.272 176.359 174.900 0.312 0.000 1.117 233 G CA 0.778 46.017 45.100 0.232 0.000 0.759 233 G HN 1.030 nan 8.290 nan 0.000 0.556 234 S N -1.297 114.497 115.700 0.156 0.000 2.540 234 S HA 0.345 4.826 4.470 0.018 0.000 0.218 234 S C 0.678 175.316 174.600 0.064 0.000 0.977 234 S CA -0.409 57.868 58.200 0.128 0.000 0.918 234 S CB 0.480 63.726 63.200 0.075 0.000 0.806 234 S HN 0.287 nan 8.310 nan 0.000 0.496 235 K N 1.739 122.163 120.400 0.040 0.000 2.166 235 K HA 0.572 4.902 4.320 0.018 0.000 0.245 235 K C -0.572 176.005 176.600 -0.038 0.000 0.967 235 K CA -0.559 55.716 56.287 -0.020 0.000 0.863 235 K CB 1.667 34.144 32.500 -0.038 0.000 1.107 235 K HN 0.330 nan 8.250 nan 0.000 0.436 236 T N -1.745 112.784 114.554 -0.043 0.000 2.908 236 T HA 0.465 4.825 4.350 0.018 0.000 0.290 236 T C -0.311 174.422 174.700 0.055 0.000 1.034 236 T CA -0.780 61.314 62.100 -0.009 0.000 1.010 236 T CB 1.723 70.619 68.868 0.046 0.000 1.068 236 T HN 0.338 nan 8.240 nan 0.000 0.481 237 T N 2.135 116.738 114.554 0.082 0.000 2.856 237 T HA 0.497 4.858 4.350 0.018 0.000 0.283 237 T C 0.104 174.933 174.700 0.215 0.000 1.008 237 T CA -0.590 61.576 62.100 0.111 0.000 0.997 237 T CB 1.254 70.090 68.868 -0.054 0.000 0.992 237 T HN 0.791 nan 8.240 nan 0.000 0.454 238 I N 3.454 124.182 120.570 0.264 0.000 2.989 238 I HA 0.203 4.383 4.170 0.018 0.000 0.311 238 I C 0.701 176.864 176.117 0.077 0.000 1.221 238 I CA 0.258 61.564 61.300 0.011 0.000 1.449 238 I CB -0.223 37.808 38.000 0.051 0.000 1.325 238 I HN 0.789 nan 8.210 nan 0.000 0.557 239 A N 8.548 131.363 122.820 -0.008 0.000 2.386 239 A HA 0.532 4.863 4.320 0.018 0.000 0.248 239 A C -2.358 175.228 177.584 0.003 0.000 1.082 239 A CA -1.184 50.867 52.037 0.023 0.000 0.789 239 A CB -0.540 18.478 19.000 0.031 0.000 1.025 239 A HN 0.647 nan 8.150 nan 0.000 0.490 240 P HA 0.295 nan 4.420 nan 0.000 0.271 240 P C -0.773 176.465 177.300 -0.103 0.000 1.220 240 P CA 0.743 63.672 63.100 -0.285 0.000 0.768 240 P CB -0.047 31.275 31.700 -0.629 0.000 0.848 241 Y N -0.860 119.450 120.300 0.016 0.000 4.943 241 Y HA -0.227 4.332 4.550 0.015 0.000 0.258 241 Y C 0.917 176.939 175.900 0.203 0.000 0.930 241 Y CA 0.839 58.996 58.100 0.095 0.000 1.902 241 Y CB -2.395 36.099 38.460 0.057 0.000 1.386 241 Y HN 0.320 nan 8.280 nan 0.000 0.558 242 S N 0.497 116.359 115.700 0.270 0.000 2.580 242 S HA 0.596 5.076 4.470 0.018 0.000 0.274 242 S C 0.338 175.056 174.600 0.197 0.000 1.329 242 S CA -0.649 57.733 58.200 0.304 0.000 1.036 242 S CB 0.525 63.819 63.200 0.155 0.000 0.919 242 S HN 0.277 nan 8.310 nan 0.000 0.515 243 L N 3.730 125.071 121.223 0.196 0.000 2.466 243 L HA 0.482 4.832 4.340 0.018 0.000 0.257 243 L C 0.733 177.626 176.870 0.039 0.000 1.189 243 L CA -0.673 54.179 54.840 0.021 0.000 0.813 243 L CB 0.355 42.395 42.059 -0.032 0.000 1.118 243 L HN 0.576 nan 8.230 nan 0.000 0.471 244 R N 0.345 120.837 120.500 -0.014 0.000 2.787 244 R HA 0.371 4.722 4.340 0.018 0.000 0.271 244 R C 0.271 176.483 176.300 -0.146 0.000 0.993 244 R CA -0.907 55.170 56.100 -0.038 0.000 0.993 244 R CB 1.126 31.413 30.300 -0.023 0.000 1.155 244 R HN 0.736 nan 8.270 nan 0.000 0.486 245 G N 1.608 110.121 108.800 -0.478 0.000 3.639 245 G HA2 0.119 4.090 3.960 0.018 0.000 0.279 245 G HA3 0.119 4.090 3.960 0.018 0.000 0.279 245 G C 0.192 174.728 174.900 -0.606 0.000 1.312 245 G CA -0.262 44.148 45.100 -1.151 0.000 1.355 245 G HN 0.196 nan 8.290 nan 0.000 0.595 246 R N -0.624 119.762 120.500 -0.189 0.000 2.553 246 R HA 0.327 4.678 4.340 0.018 0.000 0.263 246 R C 2.074 178.374 176.300 -0.000 0.000 1.066 246 R CA 0.162 56.225 56.100 -0.062 0.000 1.135 246 R CB 0.401 30.704 30.300 0.005 0.000 1.148 246 R HN 0.237 nan 8.270 nan 0.000 0.558 247 T N -1.944 112.619 114.554 0.015 0.000 2.778 247 T HA -0.161 4.200 4.350 0.018 0.000 0.269 247 T C 0.702 175.376 174.700 -0.042 0.000 1.050 247 T CA 1.257 63.352 62.100 -0.009 0.000 1.137 247 T CB -0.238 68.626 68.868 -0.006 0.000 0.860 247 T HN 0.420 nan 8.240 nan 0.000 0.468 248 H N 1.811 120.894 119.070 0.022 0.000 2.457 248 H HA 0.299 4.866 4.556 0.018 0.000 0.335 248 H C -2.452 172.760 175.328 -0.192 0.000 1.115 248 H CA -2.283 53.728 56.048 -0.062 0.000 1.219 248 H CB 1.947 31.660 29.762 -0.080 0.000 1.471 248 H HN 0.120 nan 8.280 nan 0.000 0.491 249 P HA -0.029 nan 4.420 nan 0.000 0.232 249 P C 0.312 177.419 177.300 -0.322 0.000 1.738 249 P CA -0.231 62.387 63.100 -0.803 0.000 0.948 249 P CB -0.968 30.029 31.700 -1.172 0.000 1.943 250 T N -1.716 112.737 114.554 -0.169 0.000 2.748 250 T HA 0.335 4.696 4.350 0.018 0.000 0.304 250 T C 0.254 174.880 174.700 -0.123 0.000 1.041 250 T CA -0.407 61.619 62.100 -0.124 0.000 1.033 250 T CB 0.786 69.606 68.868 -0.080 0.000 0.995 250 T HN -0.025 nan 8.240 nan 0.000 0.536 251 V N 0.622 120.479 119.914 -0.095 0.000 2.789 251 V HA 0.640 4.771 4.120 0.018 0.000 0.311 251 V C 0.369 176.435 176.094 -0.046 0.000 1.073 251 V CA -1.245 61.022 62.300 -0.055 0.000 0.921 251 V CB 1.797 33.605 31.823 -0.024 0.000 1.009 251 V HN 1.287 nan 8.190 nan 0.000 0.426 252 A N 3.538 126.341 122.820 -0.029 0.000 2.639 252 A HA 0.615 4.946 4.320 0.018 0.000 0.295 252 A C 0.516 178.025 177.584 -0.124 0.000 1.443 252 A CA 0.500 52.498 52.037 -0.064 0.000 1.117 252 A CB -0.569 18.419 19.000 -0.020 0.000 1.098 252 A HN 1.298 nan 8.150 nan 0.000 0.552 253 A N 5.424 128.164 122.820 -0.133 0.000 2.303 253 A HA 0.758 5.089 4.320 0.018 0.000 0.320 253 A C -2.603 174.865 177.584 -0.194 0.000 1.192 253 A CA -1.972 49.969 52.037 -0.160 0.000 0.821 253 A CB 0.721 19.678 19.000 -0.073 0.000 1.188 253 A HN 0.567 nan 8.150 nan 0.000 0.492 254 P HA 0.241 nan 4.420 nan 0.000 0.268 254 P C -0.850 176.380 177.300 -0.115 0.000 1.205 254 P CA 0.080 63.058 63.100 -0.203 0.000 0.771 254 P CB 0.710 32.256 31.700 -0.256 0.000 0.858 255 R N 0.820 121.243 120.500 -0.128 0.000 2.854 255 R HA 0.511 4.861 4.340 0.018 0.000 0.271 255 R C 0.351 176.555 176.300 -0.159 0.000 0.994 255 R CA -0.679 55.345 56.100 -0.127 0.000 0.945 255 R CB 0.816 31.022 30.300 -0.156 0.000 1.194 255 R HN 0.462 nan 8.270 nan 0.000 0.476 256 T N -2.635 111.860 114.554 -0.098 0.000 2.904 256 T HA 0.148 4.509 4.350 0.018 0.000 0.290 256 T C 0.956 175.583 174.700 -0.123 0.000 1.018 256 T CA -0.534 61.524 62.100 -0.070 0.000 1.075 256 T CB 0.695 69.580 68.868 0.029 0.000 0.986 256 T HN 0.587 nan 8.240 nan 0.000 0.523 257 W N 1.514 122.809 121.300 -0.008 0.000 2.335 257 W HA -0.024 4.644 4.660 0.013 0.000 0.311 257 W C 2.891 179.400 176.519 -0.016 0.000 1.213 257 W CA 1.435 58.767 57.345 -0.022 0.000 1.274 257 W CB -0.879 28.555 29.460 -0.044 0.000 1.148 257 W HN 0.959 nan 8.180 nan 0.000 0.498 258 A N 0.355 123.300 122.820 0.208 0.000 1.915 258 A HA -0.350 3.980 4.320 0.018 0.000 0.220 258 A C 1.739 179.363 177.584 0.067 0.000 1.198 258 A CA 2.326 54.432 52.037 0.114 0.000 0.647 258 A CB -1.035 18.012 19.000 0.079 0.000 0.825 258 A HN 0.451 nan 8.150 nan 0.000 0.456 259 E N -0.480 119.739 120.200 0.032 0.000 2.130 259 E HA -0.167 4.193 4.350 0.018 0.000 0.196 259 E C 1.769 178.367 176.600 -0.002 0.000 0.998 259 E CA 1.110 57.509 56.400 -0.002 0.000 0.806 259 E CB -0.272 29.407 29.700 -0.035 0.000 0.738 259 E HN 0.676 nan 8.360 nan 0.000 0.459 260 L N 0.846 122.074 121.223 0.008 0.000 2.456 260 L HA -0.155 4.196 4.340 0.018 0.000 0.224 260 L C 1.338 178.236 176.870 0.046 0.000 1.148 260 L CA 0.521 55.372 54.840 0.018 0.000 0.825 260 L CB -0.236 41.846 42.059 0.039 0.000 0.937 260 L HN 0.067 nan 8.230 nan 0.000 0.450 261 D N -0.584 119.849 120.400 0.055 0.000 2.317 261 D HA -0.074 4.577 4.640 0.018 0.000 0.211 261 D C 0.675 176.989 176.300 0.023 0.000 0.966 261 D CA 0.580 54.606 54.000 0.044 0.000 0.876 261 D CB -0.110 40.718 40.800 0.046 0.000 0.927 261 D HN 0.122 nan 8.370 nan 0.000 0.519 262 D N 0.701 121.109 120.400 0.013 0.000 2.382 262 D HA -0.019 4.632 4.640 0.018 0.000 0.259 262 D C -1.329 174.971 176.300 -0.001 0.000 1.224 262 D CA -1.499 52.502 54.000 0.002 0.000 0.894 262 D CB 1.470 42.266 40.800 -0.007 0.000 1.127 262 D HN 0.032 nan 8.370 nan 0.000 0.487 263 P HA -0.091 nan 4.420 nan 0.000 0.217 263 P C 0.539 177.833 177.300 -0.010 0.000 1.150 263 P CA 0.662 63.761 63.100 -0.003 0.000 0.832 263 P CB 0.129 31.828 31.700 -0.002 0.000 0.787 264 A N -0.298 122.513 122.820 -0.014 0.000 2.346 264 A HA 0.144 4.474 4.320 0.018 0.000 0.242 264 A C 0.757 178.324 177.584 -0.027 0.000 1.323 264 A CA -0.414 51.611 52.037 -0.021 0.000 0.940 264 A CB -1.592 17.395 19.000 -0.021 0.000 0.943 264 A HN 0.179 nan 8.150 nan 0.000 0.501 265 L N 1.279 122.486 121.223 -0.026 0.000 2.490 265 L HA 0.348 4.699 4.340 0.018 0.000 0.274 265 L C 0.513 177.357 176.870 -0.043 0.000 1.201 265 L CA 0.561 55.381 54.840 -0.034 0.000 0.869 265 L CB 0.282 42.322 42.059 -0.032 0.000 1.123 265 L HN 0.626 nan 8.230 nan 0.000 0.484 266 R N 2.724 123.192 120.500 -0.053 0.000 2.831 266 R HA 0.560 4.911 4.340 0.018 0.000 0.266 266 R C -1.232 175.024 176.300 -0.073 0.000 1.051 266 R CA -1.120 54.943 56.100 -0.062 0.000 0.943 266 R CB 0.692 30.951 30.300 -0.068 0.000 1.228 266 R HN 0.500 nan 8.270 nan 0.000 0.467 267 Q N 0.853 120.605 119.800 -0.080 0.000 2.394 267 Q HA 0.318 4.669 4.340 0.018 0.000 0.248 267 Q C -0.259 175.685 176.000 -0.093 0.000 0.992 267 Q CA -0.114 55.637 55.803 -0.086 0.000 0.888 267 Q CB 0.852 29.539 28.738 -0.085 0.000 1.257 267 Q HN 0.446 nan 8.270 nan 0.000 0.462 268 L N 0.606 121.774 121.223 -0.091 0.000 2.334 268 L HA 0.439 4.790 4.340 0.018 0.000 0.272 268 L C 0.102 176.904 176.870 -0.114 0.000 1.020 268 L CA -0.735 54.048 54.840 -0.095 0.000 0.812 268 L CB 1.678 43.694 42.059 -0.073 0.000 1.264 268 L HN 0.519 nan 8.230 nan 0.000 0.439 269 S N -0.645 114.968 115.700 -0.145 0.000 2.654 269 S HA 0.184 4.665 4.470 0.018 0.000 0.283 269 S C 0.597 175.049 174.600 -0.247 0.000 1.180 269 S CA -0.719 57.363 58.200 -0.195 0.000 1.021 269 S CB 1.112 64.174 63.200 -0.230 0.000 1.018 269 S HN 0.661 nan 8.310 nan 0.000 0.532 270 Y N 1.823 121.899 120.300 -0.372 0.000 2.139 270 Y HA -0.291 4.270 4.550 0.017 0.000 0.282 270 Y C 1.879 177.626 175.900 -0.253 0.000 1.179 270 Y CA 2.054 59.820 58.100 -0.557 0.000 1.161 270 Y CB -0.966 36.890 38.460 -1.006 0.000 0.970 270 Y HN 0.710 nan 8.280 nan 0.000 0.511 271 D N 0.416 120.203 120.400 -1.021 0.000 2.144 271 D HA -0.218 4.432 4.640 0.018 0.000 0.199 271 D C 1.442 177.580 176.300 -0.269 0.000 0.984 271 D CA 1.817 55.425 54.000 -0.654 0.000 0.834 271 D CB -0.619 39.736 40.800 -0.742 0.000 0.955 271 D HN 0.735 nan 8.370 nan 0.000 0.465 272 E N 0.470 120.528 120.200 -0.237 0.000 2.072 272 E HA -0.065 4.296 4.350 0.018 0.000 0.190 272 E C 2.525 179.095 176.600 -0.051 0.000 0.982 272 E CA 0.665 56.989 56.400 -0.126 0.000 0.803 272 E CB 0.049 29.676 29.700 -0.122 0.000 0.755 272 E HN 0.122 nan 8.360 nan 0.000 0.453 273 V N 1.778 121.682 119.914 -0.017 0.000 2.287 273 V HA -0.279 3.852 4.120 0.018 0.000 0.248 273 V C 2.395 178.552 176.094 0.106 0.000 1.053 273 V CA 1.549 63.900 62.300 0.085 0.000 1.027 273 V CB -0.537 31.395 31.823 0.182 0.000 0.646 273 V HN 0.229 nan 8.190 nan 0.000 0.447 274 L N -0.138 121.159 121.223 0.124 0.000 1.997 274 L HA -0.282 4.069 4.340 0.018 0.000 0.216 274 L C 2.673 179.562 176.870 0.031 0.000 1.074 274 L CA 2.431 57.326 54.840 0.092 0.000 0.763 274 L CB -1.091 41.039 42.059 0.119 0.000 0.890 274 L HN 0.393 nan 8.230 nan 0.000 0.434 275 T N -0.996 113.561 114.554 0.004 0.000 2.665 275 T HA -0.252 4.108 4.350 0.018 0.000 0.268 275 T C 1.969 176.673 174.700 0.005 0.000 1.035 275 T CA 1.617 63.713 62.100 -0.007 0.000 1.151 275 T CB -0.271 68.581 68.868 -0.027 0.000 0.862 275 T HN 0.292 nan 8.240 nan 0.000 0.438 276 R N 0.412 120.922 120.500 0.016 0.000 2.073 276 R HA 0.023 4.373 4.340 0.018 0.000 0.234 276 R C 2.511 178.833 176.300 0.035 0.000 1.134 276 R CA 1.356 57.472 56.100 0.027 0.000 0.952 276 R CB -0.652 29.672 30.300 0.040 0.000 0.850 276 R HN 0.375 nan 8.270 nan 0.000 0.433 277 I N 0.855 121.449 120.570 0.040 0.000 2.145 277 I HA -0.363 3.817 4.170 0.018 0.000 0.244 277 I C 2.655 178.773 176.117 0.002 0.000 1.075 277 I CA 1.569 62.879 61.300 0.016 0.000 1.332 277 I CB -0.547 37.431 38.000 -0.036 0.000 1.033 277 I HN 0.252 nan 8.210 nan 0.000 0.410 278 A N 0.620 123.439 122.820 -0.001 0.000 1.859 278 A HA -0.312 4.019 4.320 0.018 0.000 0.217 278 A C 2.432 180.019 177.584 0.004 0.000 1.198 278 A CA 2.404 54.439 52.037 -0.002 0.000 0.629 278 A CB -0.793 18.206 19.000 -0.002 0.000 0.830 278 A HN 0.391 nan 8.150 nan 0.000 0.446 279 R N -0.793 119.712 120.500 0.009 0.000 2.075 279 R HA -0.155 4.196 4.340 0.018 0.000 0.230 279 R C 1.791 178.104 176.300 0.021 0.000 1.140 279 R CA 1.993 58.101 56.100 0.013 0.000 0.928 279 R CB -0.396 29.911 30.300 0.012 0.000 0.834 279 R HN 0.477 nan 8.270 nan 0.000 0.429 280 D N -0.888 119.530 120.400 0.030 0.000 2.097 280 D HA 0.094 4.744 4.640 0.018 0.000 0.197 280 D C 0.972 177.300 176.300 0.046 0.000 0.984 280 D CA 1.590 55.615 54.000 0.043 0.000 0.826 280 D CB -0.246 40.589 40.800 0.058 0.000 0.973 280 D HN 0.556 nan 8.370 nan 0.000 0.460 281 G N 0.185 109.007 108.800 0.037 0.000 2.660 281 G HA2 -0.230 3.741 3.960 0.018 0.000 0.215 281 G HA3 -0.230 3.741 3.960 0.018 0.000 0.215 281 G C -0.783 174.156 174.900 0.064 0.000 1.345 281 G CA -0.195 44.925 45.100 0.033 0.000 0.877 281 G HN 0.244 nan 8.290 nan 0.000 0.549 282 D N 0.654 121.098 120.400 0.074 0.000 2.374 282 D HA 0.446 5.096 4.640 0.018 0.000 0.240 282 D C 1.941 178.328 176.300 0.144 0.000 1.229 282 D CA -0.237 53.850 54.000 0.145 0.000 0.895 282 D CB 0.230 41.118 40.800 0.147 0.000 1.046 282 D HN 0.458 nan 8.370 nan 0.000 0.498 283 L N 2.989 124.305 121.223 0.155 0.000 2.187 283 L HA -0.142 4.209 4.340 0.018 0.000 0.213 283 L C 1.778 178.726 176.870 0.128 0.000 1.100 283 L CA 0.794 55.724 54.840 0.149 0.000 0.765 283 L CB -0.181 41.954 42.059 0.128 0.000 0.904 283 L HN 0.509 nan 8.230 nan 0.000 0.437 284 L N -0.630 120.597 121.223 0.007 0.000 2.653 284 L HA 0.012 4.362 4.340 0.018 0.000 0.232 284 L C 1.962 178.781 176.870 -0.085 0.000 1.169 284 L CA -0.093 54.596 54.840 -0.252 0.000 0.951 284 L CB -0.284 41.528 42.059 -0.411 0.000 1.181 284 L HN 0.245 nan 8.230 nan 0.000 0.460 285 E N 1.094 121.309 120.200 0.026 0.000 2.114 285 E HA -0.243 4.118 4.350 0.018 0.000 0.199 285 E C 2.037 178.628 176.600 -0.015 0.000 1.008 285 E CA 1.386 57.807 56.400 0.036 0.000 0.810 285 E CB 0.171 29.904 29.700 0.056 0.000 0.739 285 E HN 0.363 nan 8.360 nan 0.000 0.456 286 R N -0.074 120.410 120.500 -0.027 0.000 2.313 286 R HA -0.014 4.336 4.340 0.018 0.000 0.199 286 R C 2.011 178.269 176.300 -0.070 0.000 0.958 286 R CA -0.104 56.003 56.100 0.012 0.000 1.047 286 R CB 0.046 30.444 30.300 0.164 0.000 0.955 286 R HN 0.214 nan 8.270 nan 0.000 0.481 287 L N 0.629 121.711 121.223 -0.235 0.000 2.056 287 L HA -0.076 4.275 4.340 0.018 0.000 0.207 287 L C 0.134 176.980 176.870 -0.039 0.000 1.078 287 L CA 1.928 56.652 54.840 -0.192 0.000 0.749 287 L CB 0.310 42.191 42.059 -0.297 0.000 0.901 287 L HN -0.040 nan 8.230 nan 0.000 0.433 288 D N -0.478 119.886 120.400 -0.060 0.000 2.749 288 D HA 0.305 4.955 4.640 0.018 0.000 0.338 288 D C 0.638 176.880 176.300 -0.096 0.000 1.236 288 D CA 0.396 54.347 54.000 -0.081 0.000 0.845 288 D CB 1.069 41.785 40.800 -0.140 0.000 1.080 288 D HN 0.270 nan 8.370 nan 0.000 0.497 289 A N 1.211 124.004 122.820 -0.045 0.000 2.258 289 A HA 0.084 4.414 4.320 0.018 0.000 0.206 289 A C 0.232 177.801 177.584 -0.024 0.000 1.222 289 A CA 0.280 52.297 52.037 -0.032 0.000 0.822 289 A CB -0.394 18.606 19.000 0.000 0.000 0.804 289 A HN 0.346 nan 8.150 nan 0.000 0.483 290 D N -2.336 118.048 120.400 -0.027 0.000 2.671 290 D HA 0.713 5.364 4.640 0.018 0.000 0.232 290 D C -0.630 175.654 176.300 -0.026 0.000 1.114 290 D CA -0.159 53.831 54.000 -0.015 0.000 0.858 290 D CB 1.704 42.506 40.800 0.003 0.000 1.544 290 D HN 0.230 nan 8.370 nan 0.000 0.471 291 A N 1.314 124.123 122.820 -0.018 0.000 2.566 291 A HA 0.709 5.040 4.320 0.018 0.000 0.297 291 A C -2.637 174.946 177.584 -0.001 0.000 1.059 291 A CA -1.101 50.923 52.037 -0.022 0.000 0.691 291 A CB 0.243 19.213 19.000 -0.051 0.000 1.282 291 A HN 0.568 nan 8.150 nan 0.000 0.401 292 P HA 0.000 nan 4.420 nan 0.000 0.216 292 P CA 0.000 63.113 63.100 0.022 0.000 0.800 292 P CB 0.000 31.729 31.700 0.048 0.000 0.726