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 3cwh_1_A DATA FIRST_RESID 2 DATA SEQUENCE NYQPTPEDRF TFGLWTVGWQ GRDPFGDATR RALDPVESVR RLAELGAHGV DATA SEQUENCE TFHDDDLIPF GSSDSEREEH VKRFRQALDD TGMKVPMATT NLFTHPVFKD DATA SEQUENCE GGFTANDRDV RRYALRKTIR NIDLAVELGA ETYVAWGGRE GAESGGAKDV DATA SEQUENCE RDALDRMKEA FDLLGEYVTS QGYDIRFAIE PKPNEPRGDI LLPTVGHALA DATA SEQUENCE FIERLERPEL YGVNPEVGHE QMAGLNFPHG IAQALWAGKL FHIDLNGQNG DATA SEQUENCE IKYDQDLRFG AGDLRAAFWL VDLLESAGYS GPRHFDFKPP RTEDFDGVWA DATA SEQUENCE SAAGCMRNYL ILKERAAAFR ADPEVQEALR ASRLDELARP TAADGLQALL DATA SEQUENCE DDRSAFEEFD VDAAAARGMA FERLDQLAMD HLLGARG 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 2 N HA 0.000 4.473 4.740 -0.444 0.000 0.220 2 N C 0.000 175.454 175.510 -0.094 0.000 1.280 2 N CA 0.000 52.924 53.050 -0.210 0.000 0.885 2 N CB 0.000 38.460 38.487 -0.045 0.000 1.341 3 Y N -1.602 118.733 120.300 0.057 0.000 3.233 3 Y HA -0.312 4.296 4.550 0.097 0.000 0.201 3 Y C -0.664 175.281 175.900 0.076 0.000 1.486 3 Y CA -0.075 58.071 58.100 0.076 0.000 1.326 3 Y CB -1.853 36.647 38.460 0.067 0.000 1.460 3 Y HN -0.024 nan 8.280 nan 0.000 0.512 4 Q N 2.114 122.003 119.800 0.148 0.000 2.241 4 Q HA 0.343 4.756 4.340 0.121 0.000 0.254 4 Q C -2.332 173.766 176.000 0.162 0.000 0.917 4 Q CA -1.663 54.214 55.803 0.123 0.000 0.919 4 Q CB 1.062 29.841 28.738 0.069 0.000 1.237 4 Q HN -0.151 nan 8.270 nan 0.000 0.434 5 P HA 0.410 5.152 4.420 0.315 -0.133 0.285 5 P C -0.846 176.569 177.300 0.192 0.000 1.269 5 P CA -1.255 61.999 63.100 0.257 0.000 0.844 5 P CB 1.359 33.243 31.700 0.307 0.000 1.094 6 T N -0.527 114.141 114.554 0.190 0.000 2.909 6 T HA 0.346 4.766 4.350 0.117 0.000 0.299 6 T C -1.545 173.226 174.700 0.119 0.000 1.073 6 T CA -3.058 59.117 62.100 0.124 0.000 0.999 6 T CB 0.044 68.958 68.868 0.078 0.000 1.098 6 T HN -0.322 nan 8.240 nan 0.000 0.477 7 P HA -0.277 4.377 4.420 0.231 -0.096 0.218 7 P C 1.012 178.325 177.300 0.023 0.000 1.147 7 P CA 1.190 64.387 63.100 0.162 0.000 0.827 7 P CB 0.471 32.287 31.700 0.193 0.000 0.778 8 E N -0.683 119.507 120.200 -0.017 0.000 2.472 8 E HA -0.144 4.126 4.350 -0.134 0.000 0.200 8 E C 1.346 177.830 176.600 -0.193 0.000 1.046 8 E CA 0.705 57.045 56.400 -0.100 0.000 0.871 8 E CB -0.657 29.014 29.700 -0.049 0.000 0.806 8 E HN 0.418 nan 8.360 nan 0.000 0.533 9 D N 0.905 121.173 120.400 -0.220 0.000 2.289 9 D HA -0.010 4.416 4.640 -0.356 0.000 0.207 9 D C 0.560 176.427 176.300 -0.722 0.000 0.966 9 D CA 0.208 53.940 54.000 -0.446 0.000 0.868 9 D CB 0.203 40.724 40.800 -0.464 0.000 0.943 9 D HN 0.032 nan 8.370 nan 0.000 0.514 10 R N -1.714 118.441 120.500 -0.574 0.000 3.762 10 R HA -0.246 3.660 4.340 -0.724 0.000 0.328 10 R C -0.718 175.340 176.300 -0.404 0.000 1.164 10 R CA 0.031 55.779 56.100 -0.587 0.000 0.861 10 R CB -2.063 27.886 30.300 -0.584 0.000 1.408 10 R HN -0.068 nan 8.270 nan 0.000 0.502 11 F N 1.408 121.332 119.950 -0.043 0.000 2.472 11 F HA 0.172 4.611 4.527 -0.148 0.000 0.364 11 F C 1.279 177.203 175.800 0.207 0.000 1.090 11 F CA -0.778 57.255 58.000 0.054 0.000 1.188 11 F CB 0.189 39.342 39.000 0.255 0.000 1.105 11 F HN -0.429 nan 8.300 nan 0.000 0.536 12 T N 0.862 115.591 114.554 0.292 0.000 2.916 12 T HA 0.352 5.023 4.350 0.536 0.000 0.292 12 T C -0.336 174.563 174.700 0.331 0.000 1.064 12 T CA -0.993 61.340 62.100 0.388 0.000 1.011 12 T CB 1.357 70.393 68.868 0.279 0.000 1.152 12 T HN -0.199 nan 8.240 nan 0.000 0.510 13 F N 0.060 120.234 119.950 0.373 0.000 2.629 13 F HA 0.400 5.095 4.527 0.280 0.000 0.316 13 F C 1.073 176.984 175.800 0.185 0.000 1.081 13 F CA -1.043 57.134 58.000 0.294 0.000 0.954 13 F CB 1.981 41.130 39.000 0.248 0.000 1.337 13 F HN 0.111 nan 8.300 nan 0.000 0.474 14 G N 1.037 109.853 108.800 0.026 0.000 2.367 14 G HA2 0.233 2.960 3.960 -2.055 0.000 0.314 14 G HA3 0.233 4.034 3.960 -0.265 0.000 0.314 14 G C 0.659 175.318 174.900 -0.402 0.000 1.130 14 G CA -0.616 44.081 45.100 -0.673 0.000 0.864 14 G HN 0.328 nan 8.290 nan 0.000 0.486 15 L N 2.157 123.381 121.223 0.003 0.000 2.187 15 L HA -0.187 4.279 4.340 0.210 0.000 0.213 15 L C 1.887 178.889 176.870 0.220 0.000 1.100 15 L CA 0.359 55.333 54.840 0.223 0.000 0.765 15 L CB 0.233 42.526 42.059 0.389 0.000 0.904 15 L HN 0.208 nan 8.230 nan 0.000 0.437 16 W N -0.457 121.030 121.300 0.310 0.000 3.180 16 W HA 0.110 4.911 4.660 0.234 0.000 0.254 16 W C 0.598 177.211 176.519 0.157 0.000 1.318 16 W CA -0.814 56.675 57.345 0.241 0.000 1.608 16 W CB -0.822 28.785 29.460 0.244 0.000 1.124 16 W HN -0.043 nan 8.180 nan 0.000 0.694 17 T N 1.388 115.730 114.554 -0.354 0.000 2.914 17 T HA 0.000 4.166 4.350 -0.306 0.000 0.240 17 T C 2.186 176.725 174.700 -0.268 0.000 1.025 17 T CA 0.305 62.190 62.100 -0.358 0.000 1.198 17 T CB -0.012 68.661 68.868 -0.324 0.000 0.892 17 T HN -0.497 nan 8.240 nan 0.000 0.417 18 V N 2.566 122.418 119.914 -0.103 0.000 2.343 18 V HA -0.082 3.927 4.120 -0.184 0.000 0.247 18 V C 2.167 178.256 176.094 -0.008 0.000 1.051 18 V CA 0.480 62.734 62.300 -0.077 0.000 1.036 18 V CB -0.955 30.880 31.823 0.020 0.000 0.654 18 V HN -0.019 nan 8.190 nan 0.000 0.451 19 G N 0.256 109.113 108.800 0.096 0.000 2.625 19 G HA2 -0.116 3.969 3.960 0.209 0.000 0.214 19 G HA3 -0.116 3.938 3.960 0.158 0.000 0.214 19 G C 0.093 175.131 174.900 0.231 0.000 1.132 19 G CA -0.727 44.477 45.100 0.174 0.000 0.782 19 G HN -0.067 nan 8.290 nan 0.000 0.538 20 W N 1.855 123.160 121.300 0.009 0.000 2.385 20 W HA -0.062 4.639 4.660 0.069 0.000 0.336 20 W C 0.669 177.191 176.519 0.004 0.000 1.351 20 W CA -1.556 55.797 57.345 0.013 0.000 1.295 20 W CB 0.436 29.866 29.460 -0.051 0.000 1.239 20 W HN -0.447 nan 8.180 nan 0.000 0.565 21 Q N 5.696 125.295 119.800 -0.335 0.000 2.389 21 Q HA -0.001 4.185 4.340 -0.256 0.000 0.204 21 Q C 1.167 176.692 176.000 -0.792 0.000 0.944 21 Q CA -0.004 55.555 55.803 -0.407 0.000 0.908 21 Q CB 0.232 28.864 28.738 -0.176 0.000 1.002 21 Q HN 0.256 nan 8.270 nan 0.000 0.493 22 G N 0.958 108.728 108.800 -1.717 0.000 2.148 22 G HA2 -0.197 3.123 3.960 -1.066 0.000 0.203 22 G HA3 -0.197 1.853 3.960 -3.182 0.000 0.203 22 G C -0.526 173.880 174.900 -0.822 0.000 0.993 22 G CA -0.423 43.638 45.100 -1.732 0.000 0.661 22 G HN -0.141 nan 8.290 nan 0.000 0.518 23 R N 1.992 122.225 120.500 -0.446 0.000 2.267 23 R HA 0.355 4.626 4.340 -0.116 0.000 0.319 23 R C 0.117 176.497 176.300 0.134 0.000 1.067 23 R CA -1.844 54.203 56.100 -0.089 0.000 0.936 23 R CB 0.079 30.361 30.300 -0.030 0.000 1.006 23 R HN -0.129 nan 8.270 nan 0.000 0.452 24 D N 5.685 126.134 120.400 0.082 0.000 2.450 24 D HA 0.352 5.078 4.640 0.143 0.000 0.238 24 D C -1.696 174.553 176.300 -0.085 0.000 1.020 24 D CA -2.111 51.938 54.000 0.082 0.000 1.010 24 D CB 0.363 41.233 40.800 0.116 0.000 1.342 24 D HN -0.324 nan 8.370 nan 0.000 0.530 25 P HA -0.167 4.036 4.420 -0.361 0.000 0.217 25 P C 0.829 177.786 177.300 -0.571 0.000 1.158 25 P CA 1.269 64.043 63.100 -0.543 0.000 0.887 25 P CB 0.113 31.232 31.700 -0.968 0.000 0.792 26 F N -0.309 119.629 119.950 -0.019 0.000 2.916 26 F HA 0.579 5.095 4.527 -0.020 0.000 0.294 26 F C 1.268 177.054 175.800 -0.024 0.000 1.189 26 F CA -0.403 57.583 58.000 -0.024 0.000 1.369 26 F CB 0.066 39.045 39.000 -0.036 0.000 0.961 26 F HN -0.105 nan 8.300 nan 0.000 0.508 27 G N 0.488 109.329 108.800 0.069 0.000 2.691 27 G HA2 -0.033 3.944 3.960 0.028 0.000 0.298 27 G HA3 -0.033 3.951 3.960 0.040 0.000 0.298 27 G C -1.172 173.719 174.900 -0.016 0.000 1.471 27 G CA -0.580 44.538 45.100 0.031 0.000 0.912 27 G HN -0.190 nan 8.290 nan 0.000 0.553 28 D N 1.765 122.148 120.400 -0.028 0.000 2.414 28 D HA 0.065 4.681 4.640 -0.041 0.000 0.251 28 D C 1.724 177.966 176.300 -0.098 0.000 1.252 28 D CA -0.421 53.550 54.000 -0.049 0.000 0.999 28 D CB 0.972 41.749 40.800 -0.039 0.000 1.093 28 D HN -0.016 nan 8.370 nan 0.000 0.515 29 A N 0.753 123.504 122.820 -0.116 0.000 2.477 29 A HA 0.044 4.199 4.320 -0.275 0.000 0.246 29 A C 0.789 178.263 177.584 -0.183 0.000 1.078 29 A CA 0.082 52.006 52.037 -0.189 0.000 0.770 29 A CB 0.025 18.932 19.000 -0.156 0.000 1.011 29 A HN 0.045 nan 8.150 nan 0.000 0.494 30 T N -0.264 114.139 114.554 -0.252 0.000 3.022 30 T HA 0.036 4.289 4.350 -0.163 0.000 0.250 30 T C 0.764 175.314 174.700 -0.250 0.000 1.060 30 T CA 0.239 62.208 62.100 -0.219 0.000 1.013 30 T CB 0.395 69.130 68.868 -0.222 0.000 0.982 30 T HN 0.054 nan 8.240 nan 0.000 0.508 31 R N 1.706 122.032 120.500 -0.289 0.000 2.854 31 R HA 0.233 4.364 4.340 -0.347 0.000 0.271 31 R C -0.859 175.365 176.300 -0.127 0.000 0.996 31 R CA -0.846 55.067 56.100 -0.312 0.000 0.961 31 R CB 1.323 31.344 30.300 -0.465 0.000 1.182 31 R HN -0.413 nan 8.270 nan 0.000 0.479 32 R N 0.829 121.340 120.500 0.018 0.000 2.543 32 R HA 0.191 4.565 4.340 0.057 0.000 0.268 32 R C 0.540 176.974 176.300 0.223 0.000 1.067 32 R CA -0.536 55.644 56.100 0.133 0.000 1.142 32 R CB -0.080 30.323 30.300 0.173 0.000 1.110 32 R HN 0.078 nan 8.270 nan 0.000 0.549 33 A N 2.119 125.025 122.820 0.144 0.000 2.498 33 A HA -0.038 4.366 4.320 0.140 0.000 0.239 33 A C 0.362 178.025 177.584 0.133 0.000 1.068 33 A CA -0.686 51.433 52.037 0.137 0.000 0.766 33 A CB -0.020 19.044 19.000 0.107 0.000 1.003 33 A HN 0.109 nan 8.150 nan 0.000 0.497 34 L N 2.849 124.148 121.223 0.127 0.000 2.295 34 L HA 0.180 4.510 4.340 -0.017 0.000 0.285 34 L C -0.114 176.814 176.870 0.097 0.000 1.035 34 L CA -0.604 54.277 54.840 0.067 0.000 0.806 34 L CB 1.014 43.127 42.059 0.090 0.000 1.214 34 L HN -0.030 nan 8.230 nan 0.000 0.426 35 D N 6.259 126.701 120.400 0.070 0.000 2.308 35 D HA 0.225 4.932 4.640 0.110 0.000 0.251 35 D C -0.823 175.551 176.300 0.123 0.000 1.127 35 D CA -1.903 52.152 54.000 0.091 0.000 0.876 35 D CB 1.249 42.081 40.800 0.055 0.000 1.176 35 D HN 0.092 nan 8.370 nan 0.000 0.446 36 P HA -0.192 4.380 4.420 0.253 0.000 0.218 36 P C 0.981 178.404 177.300 0.206 0.000 1.152 36 P CA 1.004 64.248 63.100 0.241 0.000 0.857 36 P CB 0.291 32.169 31.700 0.297 0.000 0.787 37 V N -0.481 119.514 119.914 0.135 0.000 2.515 37 V HA -0.212 3.909 4.120 0.002 0.000 0.250 37 V C 1.756 177.853 176.094 0.004 0.000 1.058 37 V CA 0.942 63.266 62.300 0.040 0.000 1.064 37 V CB -0.651 31.180 31.823 0.013 0.000 0.675 37 V HN 0.040 nan 8.190 nan 0.000 0.461 38 E N 0.478 120.695 120.200 0.028 0.000 2.072 38 E HA -0.127 4.199 4.350 -0.039 0.000 0.190 38 E C 2.292 178.908 176.600 0.026 0.000 0.982 38 E CA 1.117 57.519 56.400 0.003 0.000 0.803 38 E CB 0.247 29.952 29.700 0.008 0.000 0.755 38 E HN 0.285 nan 8.360 nan 0.000 0.453 39 S N 0.810 116.582 115.700 0.120 0.000 2.368 39 S HA -0.117 4.585 4.470 0.386 0.000 0.225 39 S C 1.761 176.397 174.600 0.060 0.000 1.030 39 S CA 0.721 59.045 58.200 0.206 0.000 0.999 39 S CB -0.096 63.250 63.200 0.243 0.000 0.844 39 S HN 0.245 nan 8.310 nan 0.000 0.459 40 V N 2.016 121.942 119.914 0.021 0.000 2.469 40 V HA -0.183 3.920 4.120 -0.028 0.000 0.251 40 V C 2.196 178.223 176.094 -0.112 0.000 1.064 40 V CA 1.841 64.107 62.300 -0.057 0.000 1.066 40 V CB -0.387 31.355 31.823 -0.135 0.000 0.667 40 V HN 0.295 nan 8.190 nan 0.000 0.461 41 R N -0.327 120.093 120.500 -0.133 0.000 2.075 41 R HA -0.122 4.132 4.340 -0.144 0.000 0.226 41 R C 2.154 178.308 176.300 -0.244 0.000 1.114 41 R CA 0.326 56.327 56.100 -0.165 0.000 0.972 41 R CB -0.109 30.102 30.300 -0.148 0.000 0.869 41 R HN 0.148 nan 8.270 nan 0.000 0.437 42 R N 0.695 120.972 120.500 -0.372 0.000 2.096 42 R HA -0.103 3.876 4.340 -0.601 0.000 0.235 42 R C 2.373 178.373 176.300 -0.500 0.000 1.127 42 R CA 0.969 56.669 56.100 -0.666 0.000 0.968 42 R CB -0.448 28.984 30.300 -1.446 0.000 0.861 42 R HN 0.428 nan 8.270 nan 0.000 0.440 43 L N 0.082 121.117 121.223 -0.313 0.000 2.023 43 L HA -0.068 4.130 4.340 -0.237 0.000 0.205 43 L C 2.690 179.488 176.870 -0.119 0.000 1.073 43 L CA 1.264 55.987 54.840 -0.194 0.000 0.745 43 L CB -0.751 41.244 42.059 -0.108 0.000 0.900 43 L HN 0.122 nan 8.230 nan 0.000 0.435 44 A N 0.184 122.944 122.820 -0.100 0.000 1.948 44 A HA -0.273 4.035 4.320 -0.020 0.000 0.220 44 A C 2.492 180.034 177.584 -0.069 0.000 1.177 44 A CA 1.097 53.096 52.037 -0.064 0.000 0.636 44 A CB -0.386 18.567 19.000 -0.079 0.000 0.815 44 A HN 0.204 nan 8.150 nan 0.000 0.449 45 E N -0.915 119.212 120.200 -0.123 0.000 2.077 45 E HA -0.174 4.121 4.350 -0.092 0.000 0.193 45 E C 2.115 178.658 176.600 -0.095 0.000 0.989 45 E CA 0.375 56.701 56.400 -0.122 0.000 0.800 45 E CB 0.078 29.666 29.700 -0.187 0.000 0.746 45 E HN 0.307 nan 8.360 nan 0.000 0.452 46 L N -0.303 120.853 121.223 -0.112 0.000 2.275 46 L HA -0.082 4.222 4.340 -0.061 0.000 0.215 46 L C 0.589 177.462 176.870 0.005 0.000 1.119 46 L CA -0.143 54.658 54.840 -0.064 0.000 0.790 46 L CB 0.177 42.184 42.059 -0.086 0.000 0.919 46 L HN -0.229 nan 8.230 nan 0.000 0.443 47 G N -1.238 107.582 108.800 0.033 0.000 2.148 47 G HA2 -0.111 3.916 3.960 0.112 0.000 0.120 47 G HA3 -0.111 3.897 3.960 0.081 0.000 0.120 47 G C -0.647 174.367 174.900 0.190 0.000 1.034 47 G CA -0.996 44.164 45.100 0.101 0.000 0.710 47 G HN -0.132 nan 8.290 nan 0.000 0.495 48 A N 0.127 123.058 122.820 0.186 0.000 2.250 48 A HA 0.301 4.881 4.320 0.434 0.000 0.283 48 A C 0.660 178.408 177.584 0.273 0.000 1.206 48 A CA -0.589 51.632 52.037 0.306 0.000 0.840 48 A CB 0.432 19.621 19.000 0.316 0.000 1.220 48 A HN -0.252 nan 8.150 nan 0.000 0.505 49 H N -1.004 118.177 119.070 0.185 0.000 2.657 49 H HA 0.161 4.757 4.556 0.067 0.000 0.262 49 H C 0.628 176.012 175.328 0.093 0.000 0.965 49 H CA -0.260 55.848 56.048 0.100 0.000 1.184 49 H CB 0.519 30.317 29.762 0.059 0.000 1.443 49 H HN 0.460 nan 8.280 nan 0.000 0.462 50 G N -0.642 108.240 108.800 0.137 0.000 2.489 50 G HA2 0.223 4.175 3.960 -0.012 0.000 0.305 50 G HA3 0.223 4.178 3.960 -0.008 0.000 0.305 50 G C -1.650 173.378 174.900 0.214 0.000 1.311 50 G CA -0.583 44.556 45.100 0.065 0.000 0.813 50 G HN -0.332 nan 8.290 nan 0.000 0.480 51 V N -1.210 118.827 119.914 0.205 0.000 2.971 51 V HA 0.706 5.027 4.120 0.336 0.000 0.309 51 V C -0.538 175.753 176.094 0.328 0.000 1.130 51 V CA -1.344 61.130 62.300 0.291 0.000 0.964 51 V CB 2.518 34.516 31.823 0.293 0.000 1.029 51 V HN 0.127 nan 8.190 nan 0.000 0.427 52 T N 1.749 116.498 114.554 0.325 0.000 2.948 52 T HA 0.599 5.205 4.350 0.427 0.000 0.285 52 T C 0.572 175.639 174.700 0.612 0.000 1.019 52 T CA -0.795 61.527 62.100 0.371 0.000 1.013 52 T CB 0.947 69.895 68.868 0.133 0.000 1.117 52 T HN 0.016 nan 8.240 nan 0.000 0.533 53 F N -0.372 119.779 119.950 0.335 0.000 2.741 53 F HA 0.268 5.233 4.527 0.729 0.000 0.311 53 F C -1.680 174.211 175.800 0.152 0.000 1.149 53 F CA -0.760 57.481 58.000 0.402 0.000 0.930 53 F CB 0.455 39.566 39.000 0.183 0.000 1.312 53 F HN -0.142 nan 8.300 nan 0.000 0.450 54 H N 2.551 121.747 119.070 0.211 0.000 2.479 54 H HA 0.424 4.827 4.556 -0.255 0.000 0.335 54 H C 1.328 176.706 175.328 0.084 0.000 1.142 54 H CA -1.067 54.949 56.048 -0.053 0.000 1.234 54 H CB 0.787 30.530 29.762 -0.030 0.000 1.503 54 H HN 0.072 nan 8.280 nan 0.000 0.510 55 D N 2.578 123.034 120.400 0.094 0.000 2.154 55 D HA -0.411 4.396 4.640 0.279 0.000 0.190 55 D C 0.497 176.917 176.300 0.201 0.000 1.003 55 D CA 0.926 55.031 54.000 0.174 0.000 0.849 55 D CB 0.009 40.864 40.800 0.092 0.000 0.942 55 D HN 0.359 nan 8.370 nan 0.000 0.446 56 D N 1.048 121.546 120.400 0.165 0.000 2.351 56 D HA -0.156 4.571 4.640 0.145 0.000 0.216 56 D C 1.824 178.232 176.300 0.181 0.000 0.968 56 D CA 0.186 54.277 54.000 0.152 0.000 0.899 56 D CB 0.207 41.065 40.800 0.097 0.000 0.907 56 D HN 0.309 nan 8.370 nan 0.000 0.514 57 D N -0.233 120.325 120.400 0.264 0.000 2.201 57 D HA -0.047 4.751 4.640 0.262 0.000 0.209 57 D C 1.972 178.397 176.300 0.207 0.000 0.961 57 D CA 0.576 54.752 54.000 0.294 0.000 0.861 57 D CB 0.313 41.389 40.800 0.460 0.000 0.997 57 D HN -0.001 nan 8.370 nan 0.000 0.486 58 L N 0.514 121.833 121.223 0.160 0.000 2.168 58 L HA 0.096 4.418 4.340 -0.029 0.000 0.203 58 L C 0.025 176.904 176.870 0.016 0.000 1.078 58 L CA 0.534 55.363 54.840 -0.018 0.000 0.780 58 L CB 0.365 42.235 42.059 -0.314 0.000 0.939 58 L HN -0.276 nan 8.230 nan 0.000 0.451 59 I N 0.874 121.448 120.570 0.006 0.000 2.464 59 I HA 0.313 4.289 4.170 -0.324 0.000 0.277 59 I C -2.621 173.455 176.117 -0.068 0.000 1.040 59 I CA -2.347 58.879 61.300 -0.124 0.000 1.153 59 I CB -0.031 37.916 38.000 -0.087 0.000 1.274 59 I HN -0.391 nan 8.210 nan 0.000 0.469 60 P HA -0.111 4.366 4.420 0.095 0.000 0.261 60 P C 0.767 178.095 177.300 0.046 0.000 1.173 60 P CA -0.398 62.717 63.100 0.026 0.000 0.760 60 P CB 0.117 31.829 31.700 0.020 0.000 0.783 61 F N 5.833 125.775 119.950 -0.014 0.000 2.612 61 F HA -0.183 4.326 4.527 -0.029 0.000 0.389 61 F C 1.387 177.168 175.800 -0.033 0.000 1.055 61 F CA 0.974 58.958 58.000 -0.026 0.000 1.232 61 F CB 0.354 39.337 39.000 -0.028 0.000 1.044 61 F HN 0.236 nan 8.300 nan 0.000 0.560 62 G N 2.822 111.272 108.800 -0.584 0.000 2.176 62 G HA2 -0.246 3.614 3.960 -0.166 0.000 0.232 62 G HA3 -0.246 3.402 3.960 -0.520 0.000 0.232 62 G C 0.244 175.030 174.900 -0.191 0.000 0.986 62 G CA 0.002 44.881 45.100 -0.369 0.000 0.643 62 G HN 0.802 nan 8.290 nan 0.000 0.522 63 S N 2.639 118.236 115.700 -0.171 0.000 2.549 63 S HA -0.004 4.416 4.470 -0.083 0.000 0.283 63 S C 1.167 175.703 174.600 -0.106 0.000 1.320 63 S CA -0.600 57.526 58.200 -0.123 0.000 1.058 63 S CB 0.762 63.860 63.200 -0.171 0.000 0.882 63 S HN -0.117 nan 8.310 nan 0.000 0.498 64 S N 4.015 119.677 115.700 -0.062 0.000 2.593 64 S HA 0.316 4.754 4.470 -0.053 0.000 0.269 64 S C 0.485 175.068 174.600 -0.029 0.000 1.334 64 S CA -0.607 57.568 58.200 -0.042 0.000 1.015 64 S CB 0.671 63.860 63.200 -0.017 0.000 0.912 64 S HN 0.134 nan 8.310 nan 0.000 0.541 65 D N 1.025 121.414 120.400 -0.019 0.000 2.354 65 D HA -0.158 4.477 4.640 -0.008 0.000 0.216 65 D C 1.464 177.773 176.300 0.015 0.000 0.970 65 D CA 0.397 54.396 54.000 -0.003 0.000 0.905 65 D CB -0.199 40.603 40.800 0.004 0.000 0.903 65 D HN 0.429 nan 8.370 nan 0.000 0.508 66 S N 1.099 116.809 115.700 0.017 0.000 2.336 66 S HA -0.100 4.390 4.470 0.033 0.000 0.216 66 S C 1.872 176.506 174.600 0.057 0.000 1.032 66 S CA 0.409 58.628 58.200 0.033 0.000 0.973 66 S CB -0.441 62.776 63.200 0.027 0.000 0.888 66 S HN 0.237 nan 8.310 nan 0.000 0.455 67 E N 1.389 121.627 120.200 0.063 0.000 2.204 67 E HA 0.003 4.447 4.350 0.158 0.000 0.194 67 E C 2.079 178.777 176.600 0.163 0.000 0.989 67 E CA -0.103 56.377 56.400 0.133 0.000 0.824 67 E CB -0.023 29.751 29.700 0.123 0.000 0.756 67 E HN 0.221 nan 8.360 nan 0.000 0.477 68 R N 1.219 121.742 120.500 0.037 0.000 2.120 68 R HA -0.146 4.140 4.340 -0.091 0.000 0.234 68 R C 1.562 177.908 176.300 0.077 0.000 1.123 68 R CA 0.749 56.850 56.100 0.001 0.000 0.975 68 R CB 0.024 30.309 30.300 -0.024 0.000 0.866 68 R HN 0.193 nan 8.270 nan 0.000 0.446 69 E N 0.191 120.442 120.200 0.085 0.000 2.107 69 E HA -0.122 4.271 4.350 0.073 0.000 0.191 69 E C 1.560 178.225 176.600 0.107 0.000 0.982 69 E CA 1.241 57.691 56.400 0.082 0.000 0.809 69 E CB 0.172 29.908 29.700 0.060 0.000 0.756 69 E HN 0.401 nan 8.360 nan 0.000 0.459 70 E N -0.626 119.657 120.200 0.138 0.000 2.204 70 E HA -0.188 4.198 4.350 0.061 0.000 0.195 70 E C 1.561 178.214 176.600 0.087 0.000 0.990 70 E CA 1.034 57.497 56.400 0.104 0.000 0.821 70 E CB -0.111 29.638 29.700 0.082 0.000 0.750 70 E HN 0.429 nan 8.360 nan 0.000 0.477 71 H N -0.273 118.816 119.070 0.032 0.000 2.482 71 H HA -0.087 4.500 4.556 0.051 0.000 0.286 71 H C 1.669 177.021 175.328 0.040 0.000 1.017 71 H CA 0.230 56.298 56.048 0.034 0.000 1.322 71 H CB 0.458 30.228 29.762 0.013 0.000 1.426 71 H HN -0.269 nan 8.280 nan 0.000 0.546 72 V N 1.595 121.601 119.914 0.153 0.000 2.719 72 V HA -0.126 4.042 4.120 0.081 0.000 0.252 72 V C 1.574 177.746 176.094 0.129 0.000 1.065 72 V CA 0.552 62.917 62.300 0.108 0.000 1.086 72 V CB 0.075 31.943 31.823 0.075 0.000 0.700 72 V HN 0.229 nan 8.190 nan 0.000 0.467 73 K N 1.427 121.885 120.400 0.098 0.000 2.044 73 K HA -0.085 4.274 4.320 0.064 0.000 0.204 73 K C 2.154 178.792 176.600 0.063 0.000 1.049 73 K CA 0.801 57.129 56.287 0.068 0.000 0.945 73 K CB 0.014 32.541 32.500 0.045 0.000 0.724 73 K HN 0.057 nan 8.250 nan 0.000 0.440 74 R N -0.311 120.226 120.500 0.061 0.000 2.127 74 R HA -0.158 4.189 4.340 0.012 0.000 0.238 74 R C 1.981 178.328 176.300 0.078 0.000 1.134 74 R CA 0.788 56.913 56.100 0.042 0.000 0.975 74 R CB 0.013 30.318 30.300 0.009 0.000 0.865 74 R HN 0.201 nan 8.270 nan 0.000 0.447 75 F N 1.012 120.941 119.950 -0.036 0.000 2.098 75 F HA -0.062 4.437 4.527 -0.047 0.000 0.294 75 F C 1.700 177.469 175.800 -0.052 0.000 1.107 75 F CA 0.131 58.100 58.000 -0.051 0.000 1.234 75 F CB 0.148 39.100 39.000 -0.079 0.000 1.002 75 F HN -0.358 nan 8.300 nan 0.000 0.472 76 R N 1.340 121.900 120.500 0.100 0.000 2.112 76 R HA -0.237 4.103 4.340 0.001 0.000 0.242 76 R C 1.932 178.191 176.300 -0.068 0.000 1.137 76 R CA 1.219 57.324 56.100 0.009 0.000 0.944 76 R CB -0.719 29.613 30.300 0.052 0.000 0.857 76 R HN 0.382 nan 8.270 nan 0.000 0.435 77 Q N -0.546 119.226 119.800 -0.047 0.000 2.050 77 Q HA -0.171 4.138 4.340 -0.052 0.000 0.202 77 Q C 2.069 178.007 176.000 -0.103 0.000 0.980 77 Q CA 1.171 56.938 55.803 -0.060 0.000 0.840 77 Q CB -0.235 28.480 28.738 -0.037 0.000 0.898 77 Q HN 0.443 nan 8.270 nan 0.000 0.424 78 A N 0.058 122.793 122.820 -0.142 0.000 1.873 78 A HA -0.227 4.011 4.320 -0.136 0.000 0.218 78 A C 1.416 178.862 177.584 -0.230 0.000 1.193 78 A CA 0.663 52.587 52.037 -0.187 0.000 0.629 78 A CB -0.476 18.384 19.000 -0.232 0.000 0.826 78 A HN -0.135 nan 8.150 nan 0.000 0.447 79 L N -0.305 120.725 121.223 -0.322 0.000 2.081 79 L HA -0.227 3.931 4.340 -0.303 0.000 0.212 79 L C 1.308 178.077 176.870 -0.168 0.000 1.080 79 L CA 0.059 54.729 54.840 -0.284 0.000 0.754 79 L CB -0.741 41.141 42.059 -0.296 0.000 0.893 79 L HN 0.151 nan 8.230 nan 0.000 0.433 80 D N -0.451 119.870 120.400 -0.132 0.000 2.137 80 D HA -0.125 4.464 4.640 -0.085 0.000 0.202 80 D C 1.365 177.617 176.300 -0.080 0.000 0.970 80 D CA 0.487 54.434 54.000 -0.090 0.000 0.837 80 D CB -0.048 40.712 40.800 -0.066 0.000 0.981 80 D HN 0.147 nan 8.370 nan 0.000 0.475 81 D N 0.692 121.041 120.400 -0.085 0.000 2.310 81 D HA -0.018 4.586 4.640 -0.060 0.000 0.212 81 D C 1.681 177.935 176.300 -0.077 0.000 0.965 81 D CA 0.530 54.486 54.000 -0.073 0.000 0.879 81 D CB 0.272 41.029 40.800 -0.072 0.000 0.921 81 D HN 0.372 nan 8.370 nan 0.000 0.510 82 T N -3.181 111.317 114.554 -0.093 0.000 2.969 82 T HA 0.166 4.469 4.350 -0.078 0.000 0.250 82 T C 1.626 176.278 174.700 -0.081 0.000 1.021 82 T CA 1.149 63.195 62.100 -0.090 0.000 1.003 82 T CB 1.486 70.288 68.868 -0.110 0.000 1.040 82 T HN 0.084 nan 8.240 nan 0.000 0.492 83 G N 2.472 111.218 108.800 -0.090 0.000 2.176 83 G HA2 -0.216 3.706 3.960 -0.064 0.000 0.253 83 G HA3 -0.216 3.697 3.960 -0.078 0.000 0.253 83 G C 0.214 175.047 174.900 -0.110 0.000 0.979 83 G CA 0.100 45.150 45.100 -0.083 0.000 0.641 83 G HN 0.207 nan 8.290 nan 0.000 0.530 84 M N 1.881 121.405 119.600 -0.127 0.000 2.250 84 M HA 0.025 4.410 4.480 -0.158 0.000 0.325 84 M C 0.759 176.954 176.300 -0.175 0.000 1.084 84 M CA -0.563 54.647 55.300 -0.149 0.000 1.161 84 M CB 0.457 32.982 32.600 -0.126 0.000 1.481 84 M HN -0.416 nan 8.290 nan 0.000 0.449 85 K N 2.684 122.952 120.400 -0.221 0.000 2.306 85 K HA 0.391 4.641 4.320 -0.117 0.000 0.236 85 K C -0.259 176.315 176.600 -0.043 0.000 1.013 85 K CA -0.670 55.516 56.287 -0.168 0.000 0.857 85 K CB 1.155 33.488 32.500 -0.279 0.000 1.214 85 K HN 0.117 nan 8.250 nan 0.000 0.449 86 V N 4.138 124.075 119.914 0.039 0.000 2.315 86 V HA 0.522 4.750 4.120 0.181 0.000 0.265 86 V C -1.941 174.237 176.094 0.139 0.000 1.019 86 V CA -1.531 60.861 62.300 0.153 0.000 0.824 86 V CB 0.591 32.562 31.823 0.248 0.000 1.072 86 V HN 0.313 nan 8.190 nan 0.000 0.448 87 P HA 0.149 4.617 4.420 0.081 0.000 0.253 87 P C -0.155 177.199 177.300 0.091 0.000 1.260 87 P CA -0.126 63.036 63.100 0.105 0.000 0.800 87 P CB -0.121 31.653 31.700 0.123 0.000 1.162 88 M N 0.843 120.489 119.600 0.075 0.000 2.426 88 M HA 0.342 4.780 4.480 -0.070 0.000 0.289 88 M C -2.153 174.074 176.300 -0.120 0.000 1.168 88 M CA -0.408 54.859 55.300 -0.056 0.000 0.933 88 M CB 1.992 34.498 32.600 -0.157 0.000 1.750 88 M HN -0.612 nan 8.290 nan 0.000 0.494 89 A N 3.673 126.283 122.820 -0.350 0.000 2.572 89 A HA 0.596 4.504 4.320 -0.686 0.000 0.295 89 A C -0.589 176.345 177.584 -1.082 0.000 1.072 89 A CA -0.161 51.459 52.037 -0.696 0.000 0.691 89 A CB 1.691 20.284 19.000 -0.678 0.000 1.291 89 A HN 0.326 nan 8.150 nan 0.000 0.404 90 T N -0.189 113.755 114.554 -1.016 0.000 2.841 90 T HA 0.446 4.016 4.350 -1.300 0.000 0.296 90 T C -0.121 174.298 174.700 -0.468 0.000 1.166 90 T CA -0.542 61.034 62.100 -0.874 0.000 1.007 90 T CB 0.977 69.467 68.868 -0.631 0.000 1.253 90 T HN 0.017 nan 8.240 nan 0.000 0.511 91 T N 3.232 117.701 114.554 -0.142 0.000 2.944 91 T HA 0.357 4.686 4.350 -0.035 0.000 0.284 91 T C 0.545 175.235 174.700 -0.017 0.000 1.010 91 T CA -0.570 61.512 62.100 -0.028 0.000 1.025 91 T CB 0.734 69.614 68.868 0.020 0.000 1.079 91 T HN -0.028 nan 8.240 nan 0.000 0.516 92 N N 2.228 120.837 118.700 -0.153 0.000 2.936 92 N HA 0.189 4.582 4.740 -0.580 0.000 0.243 92 N C 0.348 175.427 175.510 -0.718 0.000 1.149 92 N CA 0.345 53.084 53.050 -0.517 0.000 0.914 92 N CB 0.275 38.473 38.487 -0.482 0.000 1.179 92 N HN 0.062 nan 8.380 nan 0.000 0.502 93 L N 3.531 124.331 121.223 -0.706 0.000 2.990 93 L HA 0.276 3.787 4.340 -1.382 0.000 0.231 93 L C -0.392 176.167 176.870 -0.519 0.000 1.341 93 L CA -0.329 53.939 54.840 -0.953 0.000 1.208 93 L CB -0.833 40.623 42.059 -1.005 0.000 1.571 93 L HN -0.163 nan 8.230 nan 0.000 0.453 94 F N -2.984 116.888 119.950 -0.130 0.000 2.764 94 F HA 0.427 4.926 4.527 -0.046 0.000 0.342 94 F C 0.513 176.357 175.800 0.074 0.000 0.873 94 F CA -1.139 56.848 58.000 -0.023 0.000 1.086 94 F CB -1.184 37.807 39.000 -0.016 0.000 0.937 94 F HN -0.536 nan 8.300 nan 0.000 0.623 95 T N 1.591 116.172 114.554 0.046 0.000 2.668 95 T HA -0.163 4.322 4.350 0.226 0.000 0.258 95 T C 0.460 175.192 174.700 0.053 0.000 1.051 95 T CA 0.655 62.822 62.100 0.111 0.000 1.155 95 T CB -0.224 68.657 68.868 0.022 0.000 0.864 95 T HN -0.118 nan 8.240 nan 0.000 0.413 96 H N 4.389 123.396 119.070 -0.104 0.000 3.016 96 H HA -0.056 4.320 4.556 -0.300 0.000 0.345 96 H C -1.818 173.404 175.328 -0.178 0.000 1.066 96 H CA -1.834 54.055 56.048 -0.264 0.000 1.390 96 H CB 1.117 30.548 29.762 -0.553 0.000 1.344 96 H HN -0.316 nan 8.280 nan 0.000 0.605 97 P HA -0.017 4.265 4.420 -0.230 0.000 0.223 97 P C 0.984 178.082 177.300 -0.335 0.000 1.151 97 P CA 0.327 63.181 63.100 -0.409 0.000 0.787 97 P CB 0.239 31.679 31.700 -0.433 0.000 0.788 98 V N -1.627 118.020 119.914 -0.445 0.000 3.078 98 V HA -0.167 3.799 4.120 -0.257 0.000 0.265 98 V C 0.073 175.940 176.094 -0.377 0.000 1.122 98 V CA 0.708 62.772 62.300 -0.392 0.000 1.141 98 V CB 0.139 31.706 31.823 -0.427 0.000 0.735 98 V HN -0.347 nan 8.190 nan 0.000 0.498 99 F N -0.257 119.697 119.950 0.006 0.000 2.647 99 F HA 0.441 4.966 4.527 -0.004 0.000 0.300 99 F C 1.336 177.111 175.800 -0.043 0.000 1.106 99 F CA -1.567 56.423 58.000 -0.016 0.000 1.313 99 F CB -1.200 37.780 39.000 -0.033 0.000 1.007 99 F HN -0.276 nan 8.300 nan 0.000 0.536 100 K N 0.063 120.500 120.400 0.061 0.000 2.280 100 K HA -0.216 4.121 4.320 0.028 0.000 0.202 100 K C 0.972 177.582 176.600 0.016 0.000 1.047 100 K CA 1.016 57.314 56.287 0.019 0.000 0.942 100 K CB 0.062 32.544 32.500 -0.030 0.000 0.739 100 K HN -0.092 nan 8.250 nan 0.000 0.457 101 D N 0.633 121.052 120.400 0.031 0.000 2.433 101 D HA 0.079 4.718 4.640 -0.003 0.000 0.211 101 D C 0.152 176.462 176.300 0.017 0.000 1.114 101 D CA -0.422 53.587 54.000 0.015 0.000 0.837 101 D CB 0.534 41.341 40.800 0.013 0.000 0.984 101 D HN 0.111 nan 8.370 nan 0.000 0.505 102 G N -0.633 108.193 108.800 0.044 0.000 2.371 102 G HA2 -0.174 3.768 3.960 -0.029 0.000 0.663 102 G HA3 -0.174 3.744 3.960 -0.069 0.000 0.663 102 G C 0.705 175.630 174.900 0.043 0.000 1.311 102 G CA -0.962 44.134 45.100 -0.007 0.000 0.985 102 G HN -0.330 nan 8.290 nan 0.000 0.566 103 G N -0.782 107.937 108.800 -0.134 0.000 2.613 103 G HA2 0.123 3.736 3.960 -0.578 0.000 0.218 103 G HA3 0.123 4.112 3.960 0.048 0.000 0.218 103 G C 1.352 176.212 174.900 -0.067 0.000 1.508 103 G CA -0.198 44.776 45.100 -0.211 0.000 0.788 103 G HN -0.020 nan 8.290 nan 0.000 0.603 104 F N 1.849 121.718 119.950 -0.135 0.000 2.234 104 F HA 0.025 4.476 4.527 -0.126 0.000 0.299 104 F C 1.551 177.304 175.800 -0.078 0.000 1.087 104 F CA -0.936 56.981 58.000 -0.138 0.000 1.340 104 F CB -0.337 38.520 39.000 -0.238 0.000 1.031 104 F HN 0.031 nan 8.300 nan 0.000 0.500 105 T N -1.418 113.194 114.554 0.097 0.000 3.069 105 T HA 0.028 4.418 4.350 0.066 0.000 0.252 105 T C 0.140 174.863 174.700 0.038 0.000 1.053 105 T CA -0.586 61.547 62.100 0.054 0.000 0.964 105 T CB -0.171 68.711 68.868 0.023 0.000 1.005 105 T HN -0.225 nan 8.240 nan 0.000 0.532 106 A N 1.999 124.848 122.820 0.048 0.000 2.547 106 A HA -0.147 4.193 4.320 0.033 0.000 0.233 106 A C 1.414 179.025 177.584 0.045 0.000 1.067 106 A CA -0.755 51.312 52.037 0.050 0.000 0.763 106 A CB 0.610 19.663 19.000 0.087 0.000 1.007 106 A HN -0.175 nan 8.150 nan 0.000 0.506 107 N N 0.922 119.640 118.700 0.031 0.000 2.171 107 N HA -0.101 4.654 4.740 0.025 0.000 0.184 107 N C -0.170 175.357 175.510 0.029 0.000 1.021 107 N CA 0.319 53.384 53.050 0.025 0.000 0.854 107 N CB 0.060 38.556 38.487 0.015 0.000 0.994 107 N HN 0.166 nan 8.380 nan 0.000 0.426 108 D N 1.418 121.837 120.400 0.030 0.000 2.368 108 D HA -0.039 4.614 4.640 0.021 0.000 0.268 108 D C 1.315 177.643 176.300 0.046 0.000 1.298 108 D CA 0.122 54.140 54.000 0.030 0.000 0.938 108 D CB 0.893 41.706 40.800 0.022 0.000 1.101 108 D HN 0.181 nan 8.370 nan 0.000 0.509 109 R N 4.700 125.223 120.500 0.039 0.000 2.117 109 R HA -0.324 4.046 4.340 0.051 0.000 0.243 109 R C 0.966 177.303 176.300 0.061 0.000 1.143 109 R CA 1.417 57.544 56.100 0.046 0.000 0.968 109 R CB 0.260 30.579 30.300 0.032 0.000 0.863 109 R HN 0.328 nan 8.270 nan 0.000 0.444 110 D N 0.195 120.627 120.400 0.053 0.000 2.144 110 D HA -0.173 4.506 4.640 0.065 0.000 0.199 110 D C 1.738 178.105 176.300 0.112 0.000 0.984 110 D CA 1.044 55.082 54.000 0.063 0.000 0.834 110 D CB -0.192 40.626 40.800 0.031 0.000 0.955 110 D HN 0.330 nan 8.370 nan 0.000 0.465 111 V N 1.295 121.277 119.914 0.114 0.000 2.626 111 V HA -0.138 4.112 4.120 0.217 0.000 0.252 111 V C 2.459 178.713 176.094 0.266 0.000 1.067 111 V CA 0.946 63.361 62.300 0.191 0.000 1.081 111 V CB -0.019 31.889 31.823 0.141 0.000 0.686 111 V HN -0.397 nan 8.190 nan 0.000 0.468 112 R N 0.361 120.970 120.500 0.182 0.000 2.062 112 R HA 0.103 4.560 4.340 0.195 0.000 0.229 112 R C 2.703 179.103 176.300 0.167 0.000 1.128 112 R CA 0.564 56.768 56.100 0.172 0.000 0.960 112 R CB -0.227 30.145 30.300 0.119 0.000 0.855 112 R HN 0.071 nan 8.270 nan 0.000 0.432 113 R N 0.207 120.790 120.500 0.138 0.000 2.083 113 R HA -0.159 4.223 4.340 0.071 0.000 0.237 113 R C 1.992 178.383 176.300 0.151 0.000 1.137 113 R CA 0.988 57.155 56.100 0.111 0.000 0.951 113 R CB -0.475 29.880 30.300 0.091 0.000 0.851 113 R HN 0.446 nan 8.270 nan 0.000 0.434 114 Y N 1.237 121.592 120.300 0.093 0.000 2.114 114 Y HA -0.277 4.320 4.550 0.079 0.000 0.282 114 Y C 2.135 178.134 175.900 0.165 0.000 1.165 114 Y CA 1.422 59.591 58.100 0.114 0.000 1.148 114 Y CB -0.530 38.000 38.460 0.117 0.000 0.972 114 Y HN 0.079 nan 8.280 nan 0.000 0.504 115 A N -0.440 122.383 122.820 0.004 0.000 2.119 115 A HA -0.085 4.027 4.320 -0.347 0.000 0.217 115 A C 1.936 179.505 177.584 -0.025 0.000 1.153 115 A CA 0.274 52.230 52.037 -0.134 0.000 0.692 115 A CB -0.346 18.590 19.000 -0.107 0.000 0.799 115 A HN 0.021 nan 8.150 nan 0.000 0.458 116 L N -0.306 120.961 121.223 0.073 0.000 2.179 116 L HA -0.028 4.438 4.340 0.211 0.000 0.208 116 L C 1.134 177.976 176.870 -0.048 0.000 1.096 116 L CA -0.079 54.800 54.840 0.066 0.000 0.779 116 L CB -0.081 41.972 42.059 -0.010 0.000 0.922 116 L HN -0.300 nan 8.230 nan 0.000 0.443 117 R N -0.328 120.130 120.500 -0.071 0.000 2.062 117 R HA -0.055 4.214 4.340 -0.119 0.000 0.226 117 R C 1.821 178.053 176.300 -0.113 0.000 1.125 117 R CA 0.353 56.398 56.100 -0.093 0.000 0.966 117 R CB -0.212 30.065 30.300 -0.038 0.000 0.861 117 R HN 0.309 nan 8.270 nan 0.000 0.433 118 K N 0.491 120.783 120.400 -0.180 0.000 2.173 118 K HA -0.153 4.091 4.320 -0.128 0.000 0.207 118 K C 1.344 177.896 176.600 -0.081 0.000 1.046 118 K CA 1.252 57.435 56.287 -0.173 0.000 0.929 118 K CB 0.380 32.689 32.500 -0.318 0.000 0.720 118 K HN 0.276 nan 8.250 nan 0.000 0.453 119 T N 0.160 114.677 114.554 -0.063 0.000 2.735 119 T HA -0.094 4.300 4.350 0.072 0.000 0.256 119 T C 1.945 176.625 174.700 -0.033 0.000 1.042 119 T CA 0.236 62.343 62.100 0.012 0.000 1.147 119 T CB -0.097 68.816 68.868 0.074 0.000 0.865 119 T HN -0.191 nan 8.240 nan 0.000 0.421 120 I N 1.482 121.979 120.570 -0.121 0.000 2.300 120 I HA -0.285 3.740 4.170 -0.241 0.000 0.252 120 I C 2.632 178.687 176.117 -0.103 0.000 1.119 120 I CA 1.033 62.185 61.300 -0.246 0.000 1.384 120 I CB -0.175 37.528 38.000 -0.495 0.000 1.062 120 I HN 0.180 nan 8.210 nan 0.000 0.426 121 R N 1.520 121.990 120.500 -0.049 0.000 2.061 121 R HA -0.233 4.129 4.340 0.036 0.000 0.230 121 R C 1.837 178.180 176.300 0.072 0.000 1.140 121 R CA 1.197 57.308 56.100 0.018 0.000 0.940 121 R CB -0.177 30.126 30.300 0.005 0.000 0.839 121 R HN 0.306 nan 8.270 nan 0.000 0.429 122 N N 0.306 119.056 118.700 0.084 0.000 2.471 122 N HA 0.019 4.846 4.740 0.145 0.000 0.205 122 N C 0.890 176.532 175.510 0.219 0.000 1.251 122 N CA 0.244 53.383 53.050 0.147 0.000 0.843 122 N CB 0.086 38.655 38.487 0.137 0.000 1.044 122 N HN 0.358 nan 8.380 nan 0.000 0.461 123 I N -1.332 119.319 120.570 0.134 0.000 3.445 123 I HA 0.008 4.268 4.170 0.149 0.000 0.288 123 I C 1.021 177.170 176.117 0.054 0.000 1.198 123 I CA 0.085 61.429 61.300 0.073 0.000 1.417 123 I CB 0.118 38.121 38.000 0.005 0.000 1.205 123 I HN 0.045 nan 8.210 nan 0.000 0.448 124 D N 1.221 121.702 120.400 0.135 0.000 2.219 124 D HA -0.173 4.479 4.640 0.020 0.000 0.205 124 D C 2.231 178.560 176.300 0.048 0.000 0.970 124 D CA 1.093 55.159 54.000 0.111 0.000 0.851 124 D CB 0.165 41.096 40.800 0.218 0.000 0.943 124 D HN 0.345 nan 8.370 nan 0.000 0.488 125 L N 0.594 121.878 121.223 0.101 0.000 2.162 125 L HA 0.010 4.412 4.340 0.104 0.000 0.205 125 L C 1.902 178.868 176.870 0.160 0.000 1.086 125 L CA 0.807 55.727 54.840 0.134 0.000 0.778 125 L CB -0.210 41.960 42.059 0.186 0.000 0.928 125 L HN -0.188 nan 8.230 nan 0.000 0.446 126 A N -0.196 122.724 122.820 0.167 0.000 1.883 126 A HA -0.262 4.231 4.320 0.288 0.000 0.217 126 A C 1.802 179.421 177.584 0.058 0.000 1.186 126 A CA 1.338 53.479 52.037 0.173 0.000 0.624 126 A CB -0.556 18.566 19.000 0.203 0.000 0.822 126 A HN 0.273 nan 8.150 nan 0.000 0.444 127 V N 0.746 120.603 119.914 -0.095 0.000 2.270 127 V HA -0.265 3.771 4.120 -0.141 0.000 0.245 127 V C 2.577 178.628 176.094 -0.072 0.000 1.043 127 V CA 0.773 62.961 62.300 -0.187 0.000 1.014 127 V CB -0.192 31.305 31.823 -0.543 0.000 0.645 127 V HN -0.049 nan 8.190 nan 0.000 0.447 128 E N 0.241 120.417 120.200 -0.039 0.000 2.208 128 E HA -0.239 4.119 4.350 0.012 0.000 0.202 128 E C 2.310 178.935 176.600 0.042 0.000 1.014 128 E CA 1.454 57.865 56.400 0.018 0.000 0.819 128 E CB 0.111 29.841 29.700 0.049 0.000 0.735 128 E HN 0.317 nan 8.360 nan 0.000 0.469 129 L N -1.390 119.874 121.223 0.069 0.000 2.249 129 L HA 0.057 4.442 4.340 0.075 0.000 0.207 129 L C 0.880 177.788 176.870 0.064 0.000 1.090 129 L CA -0.113 54.780 54.840 0.089 0.000 0.802 129 L CB 0.531 42.683 42.059 0.155 0.000 0.947 129 L HN -0.304 nan 8.230 nan 0.000 0.453 130 G N -1.026 107.802 108.800 0.047 0.000 2.164 130 G HA2 -0.109 3.866 3.960 0.024 0.000 0.154 130 G HA3 -0.109 3.851 3.960 -0.001 0.000 0.154 130 G C -0.281 174.637 174.900 0.031 0.000 1.014 130 G CA -0.932 44.182 45.100 0.023 0.000 0.683 130 G HN -0.145 nan 8.290 nan 0.000 0.500 131 A N 1.454 124.308 122.820 0.056 0.000 2.498 131 A HA 0.293 4.655 4.320 0.070 0.000 0.239 131 A C 1.279 178.867 177.584 0.006 0.000 1.068 131 A CA -0.428 51.642 52.037 0.056 0.000 0.766 131 A CB 0.568 19.617 19.000 0.082 0.000 1.003 131 A HN -0.069 nan 8.150 nan 0.000 0.497 132 E N 0.445 120.648 120.200 0.004 0.000 2.201 132 E HA 0.066 4.387 4.350 -0.049 0.000 0.193 132 E C 0.569 177.140 176.600 -0.049 0.000 0.957 132 E CA 0.253 56.634 56.400 -0.031 0.000 0.858 132 E CB 0.400 30.083 29.700 -0.029 0.000 0.816 132 E HN 0.570 nan 8.360 nan 0.000 0.475 133 T N 0.156 114.704 114.554 -0.011 0.000 2.912 133 T HA 0.355 4.691 4.350 -0.023 0.000 0.288 133 T C -0.363 174.337 174.700 0.000 0.000 1.030 133 T CA -0.711 61.390 62.100 0.001 0.000 1.020 133 T CB 0.965 69.874 68.868 0.069 0.000 1.056 133 T HN -0.490 nan 8.240 nan 0.000 0.480 134 Y N 3.968 124.213 120.300 -0.091 0.000 2.338 134 Y HA 0.531 5.034 4.550 -0.078 0.000 0.333 134 Y C -0.319 175.643 175.900 0.104 0.000 0.968 134 Y CA -0.563 57.513 58.100 -0.040 0.000 1.123 134 Y CB 1.303 39.720 38.460 -0.072 0.000 1.165 134 Y HN 0.190 nan 8.280 nan 0.000 0.452 135 V N 6.490 126.330 119.914 -0.123 0.000 2.713 135 V HA 0.593 4.838 4.120 0.210 0.000 0.307 135 V C 0.027 176.239 176.094 0.198 0.000 1.052 135 V CA -0.982 61.353 62.300 0.059 0.000 0.967 135 V CB 1.032 32.797 31.823 -0.097 0.000 1.019 135 V HN 0.309 nan 8.190 nan 0.000 0.459 136 A N 4.974 127.997 122.820 0.339 0.000 2.411 136 A HA 0.374 4.894 4.320 0.332 0.000 0.285 136 A C -0.863 176.945 177.584 0.374 0.000 1.129 136 A CA -0.380 51.899 52.037 0.404 0.000 0.736 136 A CB 0.812 20.197 19.000 0.642 0.000 1.186 136 A HN 0.291 nan 8.150 nan 0.000 0.445 137 W N 4.596 125.968 121.300 0.120 0.000 2.296 137 W HA 0.473 5.188 4.660 0.091 0.000 0.316 137 W C 0.394 176.939 176.519 0.043 0.000 1.022 137 W CA -1.207 56.187 57.345 0.081 0.000 1.324 137 W CB 0.759 30.251 29.460 0.053 0.000 1.227 137 W HN 0.124 nan 8.180 nan 0.000 0.409 138 G N 4.478 113.053 108.800 -0.375 0.000 3.506 138 G HA2 0.010 3.790 3.960 -0.300 0.000 0.268 138 G HA3 0.010 3.701 3.960 -0.447 0.000 0.268 138 G C 0.091 174.494 174.900 -0.829 0.000 0.959 138 G CA -0.439 44.364 45.100 -0.495 0.000 1.823 138 G HN 0.202 nan 8.290 nan 0.000 0.615 139 G N 0.637 108.541 108.800 -1.493 0.000 2.422 139 G HA2 0.000 2.552 3.960 -2.348 0.000 0.218 139 G HA3 0.000 3.172 3.960 -1.314 0.000 0.218 139 G C 1.375 175.886 174.900 -0.647 0.000 1.140 139 G CA -0.211 43.980 45.100 -1.514 0.000 0.775 139 G HN -0.114 nan 8.290 nan 0.000 0.545 140 R N 0.723 120.957 120.500 -0.444 0.000 2.356 140 R HA 0.128 4.358 4.340 -0.182 0.000 0.234 140 R C -0.137 176.051 176.300 -0.186 0.000 0.929 140 R CA -0.576 55.392 56.100 -0.219 0.000 1.084 140 R CB -0.294 29.946 30.300 -0.101 0.000 1.105 140 R HN -0.141 nan 8.270 nan 0.000 0.515 141 E N 1.615 121.671 120.200 -0.241 0.000 1.986 141 E HA 0.219 4.496 4.350 -0.122 0.000 0.264 141 E C 0.755 177.272 176.600 -0.138 0.000 1.023 141 E CA -0.379 55.921 56.400 -0.167 0.000 0.834 141 E CB 0.194 29.788 29.700 -0.176 0.000 1.111 141 E HN -0.012 nan 8.360 nan 0.000 0.417 142 G N 2.209 110.951 108.800 -0.098 0.000 2.393 142 G HA2 0.193 4.098 3.960 -0.093 0.000 0.264 142 G HA3 0.193 4.111 3.960 -0.070 0.000 0.264 142 G C -1.494 173.373 174.900 -0.054 0.000 1.221 142 G CA 0.065 45.118 45.100 -0.079 0.000 0.912 142 G HN -0.163 nan 8.290 nan 0.000 0.483 143 A N -0.666 122.126 122.820 -0.047 0.000 2.608 143 A HA 0.362 4.663 4.320 -0.031 0.000 0.292 143 A C -0.396 177.171 177.584 -0.028 0.000 1.066 143 A CA -0.233 51.785 52.037 -0.032 0.000 0.676 143 A CB 1.170 20.156 19.000 -0.023 0.000 1.277 143 A HN -0.092 nan 8.150 nan 0.000 0.413 144 E N -0.154 120.033 120.200 -0.021 0.000 2.251 144 E HA 0.059 4.398 4.350 -0.018 0.000 0.194 144 E C 0.355 176.948 176.600 -0.011 0.000 0.964 144 E CA -0.021 56.370 56.400 -0.016 0.000 0.868 144 E CB 0.327 30.020 29.700 -0.013 0.000 0.828 144 E HN 0.119 nan 8.360 nan 0.000 0.481 145 S N -1.317 114.377 115.700 -0.010 0.000 2.681 145 S HA 0.579 5.046 4.470 -0.006 0.000 0.299 145 S C 1.234 175.830 174.600 -0.007 0.000 1.113 145 S CA -0.453 57.743 58.200 -0.007 0.000 1.013 145 S CB 1.639 64.836 63.200 -0.005 0.000 1.076 145 S HN 0.103 nan 8.310 nan 0.000 0.534 146 G N 0.416 109.214 108.800 -0.004 0.000 2.464 146 G HA2 -0.093 3.866 3.960 -0.001 0.000 0.217 146 G HA3 -0.093 3.864 3.960 -0.004 0.000 0.217 146 G C 0.623 175.522 174.900 -0.001 0.000 1.138 146 G CA -0.263 44.835 45.100 -0.003 0.000 0.793 146 G HN 0.179 nan 8.290 nan 0.000 0.539 147 G N 0.466 109.265 108.800 -0.001 0.000 3.042 147 G HA2 0.006 3.966 3.960 -0.000 0.000 0.212 147 G HA3 0.006 3.967 3.960 0.001 0.000 0.212 147 G C 1.370 176.269 174.900 -0.001 0.000 1.166 147 G CA -0.536 44.564 45.100 -0.000 0.000 0.767 147 G HN -0.061 nan 8.290 nan 0.000 0.546 148 A N -0.563 122.255 122.820 -0.003 0.000 2.066 148 A HA 0.375 4.693 4.320 -0.004 0.000 0.218 148 A C 1.089 178.671 177.584 -0.004 0.000 1.157 148 A CA 0.978 53.012 52.037 -0.005 0.000 0.670 148 A CB 0.071 19.066 19.000 -0.008 0.000 0.804 148 A HN 0.214 nan 8.150 nan 0.000 0.453 149 K N 0.149 120.547 120.400 -0.003 0.000 2.535 149 K HA 0.127 4.448 4.320 0.001 0.000 0.251 149 K C -1.448 175.154 176.600 0.003 0.000 0.942 149 K CA -0.375 55.911 56.287 -0.001 0.000 0.798 149 K CB 1.004 33.500 32.500 -0.007 0.000 1.267 149 K HN -0.491 nan 8.250 nan 0.000 0.434 150 D N 3.901 124.305 120.400 0.007 0.000 2.365 150 D HA 0.170 4.815 4.640 0.009 0.000 0.237 150 D C 1.373 177.681 176.300 0.014 0.000 1.190 150 D CA -0.035 53.971 54.000 0.010 0.000 0.867 150 D CB 0.784 41.591 40.800 0.012 0.000 1.050 150 D HN 0.164 nan 8.370 nan 0.000 0.491 151 V N 3.979 123.901 119.914 0.014 0.000 2.720 151 V HA -0.198 3.930 4.120 0.013 0.000 0.256 151 V C 2.057 178.169 176.094 0.031 0.000 1.082 151 V CA 0.905 63.216 62.300 0.019 0.000 1.101 151 V CB 0.034 31.868 31.823 0.018 0.000 0.693 151 V HN 0.438 nan 8.190 nan 0.000 0.479 152 R N 0.138 120.656 120.500 0.029 0.000 2.093 152 R HA -0.070 4.296 4.340 0.044 0.000 0.224 152 R C 1.712 178.034 176.300 0.037 0.000 1.101 152 R CA 0.891 57.012 56.100 0.035 0.000 0.979 152 R CB -0.059 30.257 30.300 0.027 0.000 0.877 152 R HN 0.339 nan 8.270 nan 0.000 0.441 153 D N 0.077 120.494 120.400 0.029 0.000 2.149 153 D HA -0.061 4.596 4.640 0.028 0.000 0.201 153 D C 1.710 178.031 176.300 0.036 0.000 0.972 153 D CA 0.380 54.397 54.000 0.028 0.000 0.835 153 D CB 0.080 40.893 40.800 0.021 0.000 0.966 153 D HN 0.251 nan 8.370 nan 0.000 0.476 154 A N 0.553 123.394 122.820 0.035 0.000 1.930 154 A HA -0.053 4.290 4.320 0.037 0.000 0.217 154 A C 1.597 179.218 177.584 0.062 0.000 1.175 154 A CA 0.955 53.015 52.037 0.038 0.000 0.627 154 A CB -0.147 18.864 19.000 0.020 0.000 0.815 154 A HN -0.083 nan 8.150 nan 0.000 0.443 155 L N -0.237 121.032 121.223 0.077 0.000 2.362 155 L HA -0.187 4.244 4.340 0.151 0.000 0.219 155 L C 1.165 178.138 176.870 0.171 0.000 1.134 155 L CA -0.190 54.737 54.840 0.144 0.000 0.807 155 L CB -0.399 41.750 42.059 0.150 0.000 0.927 155 L HN 0.092 nan 8.230 nan 0.000 0.447 156 D N -0.103 120.355 120.400 0.097 0.000 2.120 156 D HA -0.073 4.607 4.640 0.066 0.000 0.202 156 D C 2.196 178.532 176.300 0.061 0.000 0.972 156 D CA 0.728 54.768 54.000 0.067 0.000 0.837 156 D CB 0.066 40.888 40.800 0.037 0.000 0.989 156 D HN 0.135 nan 8.370 nan 0.000 0.469 157 R N -0.106 120.427 120.500 0.054 0.000 2.237 157 R HA -0.077 4.269 4.340 0.010 0.000 0.219 157 R C 1.565 177.883 176.300 0.029 0.000 1.080 157 R CA -0.033 56.087 56.100 0.033 0.000 0.995 157 R CB -0.220 30.104 30.300 0.040 0.000 0.875 157 R HN 0.179 nan 8.270 nan 0.000 0.462 158 M N 0.534 120.197 119.600 0.105 0.000 2.357 158 M HA -0.040 4.470 4.480 0.050 0.000 0.266 158 M C 2.092 178.593 176.300 0.335 0.000 1.095 158 M CA 0.703 56.108 55.300 0.175 0.000 1.156 158 M CB 0.138 32.857 32.600 0.199 0.000 1.365 158 M HN -0.041 nan 8.290 nan 0.000 0.447 159 K N 0.218 120.803 120.400 0.309 0.000 2.103 159 K HA -0.201 4.244 4.320 0.207 0.000 0.204 159 K C 1.753 178.357 176.600 0.007 0.000 1.052 159 K CA 1.620 57.989 56.287 0.136 0.000 0.945 159 K CB -0.188 32.292 32.500 -0.034 0.000 0.722 159 K HN 0.434 nan 8.250 nan 0.000 0.443 160 E N -0.376 119.808 120.200 -0.026 0.000 2.150 160 E HA -0.195 4.117 4.350 -0.063 0.000 0.193 160 E C 1.674 178.169 176.600 -0.176 0.000 0.985 160 E CA 0.338 56.691 56.400 -0.077 0.000 0.814 160 E CB 0.014 29.681 29.700 -0.056 0.000 0.752 160 E HN 0.426 nan 8.360 nan 0.000 0.466 161 A N 0.362 122.993 122.820 -0.316 0.000 1.854 161 A HA -0.083 3.891 4.320 -0.577 0.000 0.214 161 A C 1.803 178.952 177.584 -0.724 0.000 1.192 161 A CA 0.948 52.553 52.037 -0.721 0.000 0.611 161 A CB -0.779 17.398 19.000 -1.371 0.000 0.832 161 A HN 0.315 nan 8.150 nan 0.000 0.442 162 F N 0.626 120.347 119.950 -0.383 0.000 2.234 162 F HA -0.153 4.162 4.527 -0.352 0.000 0.299 162 F C 1.391 177.112 175.800 -0.131 0.000 1.087 162 F CA -0.272 57.572 58.000 -0.259 0.000 1.340 162 F CB 0.033 38.929 39.000 -0.173 0.000 1.031 162 F HN -0.284 nan 8.300 nan 0.000 0.500 163 D N -0.191 120.220 120.400 0.018 0.000 2.077 163 D HA -0.199 4.502 4.640 0.102 0.000 0.193 163 D C 1.816 178.131 176.300 0.025 0.000 0.989 163 D CA 0.553 54.572 54.000 0.031 0.000 0.831 163 D CB 0.194 40.982 40.800 -0.021 0.000 0.979 163 D HN -0.057 nan 8.370 nan 0.000 0.449 164 L N -0.212 120.983 121.223 -0.047 0.000 2.021 164 L HA -0.276 4.064 4.340 0.001 0.000 0.215 164 L C 2.979 179.856 176.870 0.011 0.000 1.074 164 L CA 0.835 55.654 54.840 -0.036 0.000 0.760 164 L CB -0.258 41.741 42.059 -0.100 0.000 0.889 164 L HN -0.130 nan 8.230 nan 0.000 0.433 165 L N -0.148 121.041 121.223 -0.056 0.000 2.042 165 L HA -0.310 4.069 4.340 0.064 0.000 0.210 165 L C 2.788 179.791 176.870 0.222 0.000 1.076 165 L CA 0.468 55.319 54.840 0.017 0.000 0.749 165 L CB -0.667 41.255 42.059 -0.229 0.000 0.893 165 L HN 0.208 nan 8.230 nan 0.000 0.432 166 G N -0.421 108.489 108.800 0.184 0.000 2.421 166 G HA2 -0.304 3.816 3.960 0.267 0.000 0.216 166 G HA3 -0.304 3.890 3.960 0.389 0.000 0.216 166 G C 1.445 176.458 174.900 0.189 0.000 1.171 166 G CA 0.783 46.042 45.100 0.266 0.000 0.775 166 G HN 0.467 nan 8.290 nan 0.000 0.543 167 E N -0.835 119.451 120.200 0.142 0.000 2.160 167 E HA -0.237 4.155 4.350 0.069 0.000 0.195 167 E C 1.990 178.654 176.600 0.106 0.000 0.991 167 E CA 1.016 57.474 56.400 0.097 0.000 0.810 167 E CB -0.281 29.465 29.700 0.075 0.000 0.742 167 E HN 0.560 nan 8.360 nan 0.000 0.466 168 Y N 1.251 121.567 120.300 0.027 0.000 2.153 168 Y HA -0.179 4.358 4.550 -0.022 0.000 0.289 168 Y C 2.381 178.265 175.900 -0.026 0.000 1.127 168 Y CA 0.959 59.063 58.100 0.007 0.000 1.131 168 Y CB 0.004 38.487 38.460 0.038 0.000 0.995 168 Y HN 0.234 nan 8.280 nan 0.000 0.505 169 V N -2.307 117.629 119.914 0.036 0.000 2.626 169 V HA -0.293 3.643 4.120 -0.307 0.000 0.252 169 V C 0.730 176.722 176.094 -0.170 0.000 1.067 169 V CA 1.261 63.518 62.300 -0.072 0.000 1.081 169 V CB -0.104 31.830 31.823 0.185 0.000 0.686 169 V HN -0.176 nan 8.190 nan 0.000 0.468 170 T N 1.231 115.738 114.554 -0.078 0.000 2.777 170 T HA -0.165 4.146 4.350 -0.065 0.000 0.266 170 T C 2.378 176.988 174.700 -0.151 0.000 1.040 170 T CA 1.001 63.055 62.100 -0.077 0.000 1.141 170 T CB -0.012 68.849 68.868 -0.012 0.000 0.868 170 T HN 0.028 nan 8.240 nan 0.000 0.444 171 S N 1.529 117.113 115.700 -0.193 0.000 2.371 171 S HA 0.047 4.428 4.470 -0.149 0.000 0.224 171 S C 2.286 176.678 174.600 -0.347 0.000 1.029 171 S CA 0.652 58.724 58.200 -0.213 0.000 0.978 171 S CB -0.390 62.712 63.200 -0.163 0.000 0.833 171 S HN -0.029 nan 8.310 nan 0.000 0.466 172 Q N 1.321 120.751 119.800 -0.616 0.000 2.491 172 Q HA 0.016 3.971 4.340 -0.641 0.000 0.214 172 Q C 0.940 176.458 176.000 -0.803 0.000 0.970 172 Q CA -0.634 54.620 55.803 -0.915 0.000 0.960 172 Q CB -0.511 27.184 28.738 -1.739 0.000 0.996 172 Q HN 0.406 nan 8.270 nan 0.000 0.524 173 G N 1.651 110.190 108.800 -0.434 0.000 2.424 173 G HA2 -0.189 3.673 3.960 -0.164 0.000 0.294 173 G HA3 -0.189 3.679 3.960 -0.154 0.000 0.294 173 G C -0.680 174.153 174.900 -0.112 0.000 0.939 173 G CA 0.160 45.128 45.100 -0.220 0.000 1.143 173 G HN 0.096 nan 8.290 nan 0.000 0.507 174 Y N -0.296 119.941 120.300 -0.105 0.000 2.320 174 Y HA 0.024 4.527 4.550 -0.078 0.000 0.324 174 Y C 0.585 176.429 175.900 -0.093 0.000 1.190 174 Y CA -2.742 55.300 58.100 -0.096 0.000 1.215 174 Y CB 0.923 39.317 38.460 -0.110 0.000 1.221 174 Y HN -0.552 nan 8.280 nan 0.000 0.486 175 D N 1.621 122.071 120.400 0.083 0.000 2.328 175 D HA 0.071 4.703 4.640 -0.013 0.000 0.221 175 D C 0.533 176.796 176.300 -0.063 0.000 1.072 175 D CA 0.032 54.028 54.000 -0.007 0.000 0.850 175 D CB 0.276 41.066 40.800 -0.018 0.000 0.922 175 D HN 0.059 nan 8.370 nan 0.000 0.516 176 I N 1.981 122.505 120.570 -0.076 0.000 2.882 176 I HA -0.002 4.080 4.170 -0.147 0.000 0.286 176 I C -0.010 175.945 176.117 -0.269 0.000 1.139 176 I CA -0.335 60.862 61.300 -0.172 0.000 1.379 176 I CB 0.752 38.626 38.000 -0.210 0.000 1.410 176 I HN -0.591 nan 8.210 nan 0.000 0.594 177 R N 4.121 124.442 120.500 -0.298 0.000 2.725 177 R HA 0.248 4.390 4.340 -0.331 0.000 0.277 177 R C -0.152 176.028 176.300 -0.201 0.000 0.987 177 R CA -0.812 55.131 56.100 -0.261 0.000 0.901 177 R CB 0.959 31.143 30.300 -0.193 0.000 1.207 177 R HN -0.082 nan 8.270 nan 0.000 0.463 178 F N 1.869 121.900 119.950 0.135 0.000 2.377 178 F HA 0.607 5.308 4.527 0.289 0.000 0.328 178 F C 1.421 177.394 175.800 0.289 0.000 1.094 178 F CA -1.179 56.949 58.000 0.214 0.000 1.093 178 F CB 0.752 39.823 39.000 0.119 0.000 1.214 178 F HN 0.067 nan 8.300 nan 0.000 0.518 179 A N 3.728 126.820 122.820 0.454 0.000 2.457 179 A HA 0.374 4.813 4.320 0.198 0.000 0.283 179 A C -0.273 177.461 177.584 0.250 0.000 1.166 179 A CA -0.269 51.937 52.037 0.281 0.000 0.740 179 A CB 0.384 19.527 19.000 0.240 0.000 1.181 179 A HN 0.335 nan 8.150 nan 0.000 0.446 180 I N 2.893 123.569 120.570 0.177 0.000 2.396 180 I HA 0.166 4.477 4.170 0.236 0.000 0.289 180 I C 0.445 176.666 176.117 0.173 0.000 1.056 180 I CA -0.501 60.893 61.300 0.156 0.000 1.365 180 I CB 0.712 38.716 38.000 0.006 0.000 1.407 180 I HN 0.334 nan 8.210 nan 0.000 0.509 181 E N 9.143 129.492 120.200 0.247 0.000 2.109 181 E HA 0.459 4.957 4.350 0.247 0.000 0.278 181 E C -2.262 174.545 176.600 0.345 0.000 0.954 181 E CA -2.538 54.041 56.400 0.298 0.000 0.779 181 E CB 1.322 31.234 29.700 0.353 0.000 1.093 181 E HN 0.227 nan 8.360 nan 0.000 0.401 182 P HA 0.222 4.822 4.420 0.150 -0.090 0.276 182 P C -0.245 177.230 177.300 0.291 0.000 1.244 182 P CA -0.724 62.507 63.100 0.218 0.000 0.801 182 P CB 0.695 32.495 31.700 0.165 0.000 1.006 183 K N 2.184 122.665 120.400 0.135 0.000 2.550 183 K HA 0.318 4.606 4.320 -0.054 0.000 0.252 183 K C -1.486 175.085 176.600 -0.049 0.000 0.943 183 K CA -1.557 54.719 56.287 -0.018 0.000 0.806 183 K CB 2.007 34.493 32.500 -0.023 0.000 1.289 183 K HN 0.050 nan 8.250 nan 0.000 0.435 184 P HA 0.020 4.428 4.420 -0.093 -0.044 0.227 184 P C -0.940 176.316 177.300 -0.072 0.000 1.161 184 P CA 0.440 63.499 63.100 -0.069 0.000 0.788 184 P CB 0.408 32.082 31.700 -0.043 0.000 0.822 185 N N -1.768 116.892 118.700 -0.067 0.000 3.356 185 N HA -0.008 4.694 4.740 -0.064 0.000 0.246 185 N C -1.097 174.395 175.510 -0.030 0.000 1.480 185 N CA -0.373 52.647 53.050 -0.051 0.000 0.877 185 N CB 0.200 38.666 38.487 -0.034 0.000 1.431 185 N HN -0.601 nan 8.380 nan 0.000 0.500 186 E N 0.915 121.107 120.200 -0.013 0.000 7.068 186 E HA -0.061 4.296 4.350 0.012 0.000 0.216 186 E C -2.296 174.334 176.600 0.049 0.000 1.080 186 E CA -0.453 55.957 56.400 0.016 0.000 1.549 186 E CB 0.551 30.270 29.700 0.032 0.000 0.929 186 E HN 0.282 nan 8.360 nan 0.000 0.281 187 P HA 0.159 4.583 4.420 0.006 0.000 0.275 187 P C -0.146 177.137 177.300 -0.028 0.000 1.310 187 P CA -0.006 63.092 63.100 -0.003 0.000 0.904 187 P CB 0.393 32.096 31.700 0.005 0.000 1.381 188 R N 0.363 120.831 120.500 -0.053 0.000 2.573 188 R HA 0.270 4.585 4.340 -0.042 0.000 0.272 188 R C 2.475 178.750 176.300 -0.041 0.000 1.009 188 R CA -0.685 55.382 56.100 -0.054 0.000 1.059 188 R CB 0.554 30.806 30.300 -0.081 0.000 1.112 188 R HN -0.525 nan 8.270 nan 0.000 0.517 189 G N 1.393 110.173 108.800 -0.032 0.000 2.469 189 G HA2 -0.119 3.829 3.960 -0.020 0.000 0.220 189 G HA3 -0.119 3.832 3.960 -0.015 0.000 0.220 189 G C -0.321 174.560 174.900 -0.033 0.000 1.136 189 G CA 0.606 45.692 45.100 -0.024 0.000 0.759 189 G HN 0.226 nan 8.290 nan 0.000 0.562 190 D N -0.221 120.152 120.400 -0.047 0.000 2.947 190 D HA 0.250 4.855 4.640 -0.059 0.000 0.224 190 D C -1.025 175.226 176.300 -0.081 0.000 1.230 190 D CA -0.115 53.849 54.000 -0.059 0.000 0.871 190 D CB 2.021 42.791 40.800 -0.050 0.000 1.671 190 D HN -0.235 nan 8.370 nan 0.000 0.507 191 I N 2.067 122.577 120.570 -0.101 0.000 2.493 191 I HA 0.317 4.407 4.170 -0.134 0.000 0.298 191 I C 0.810 176.848 176.117 -0.130 0.000 0.998 191 I CA -0.810 60.411 61.300 -0.130 0.000 1.137 191 I CB 1.150 39.055 38.000 -0.158 0.000 1.310 191 I HN 0.008 nan 8.210 nan 0.000 0.445 192 L N 5.257 126.402 121.223 -0.130 0.000 2.455 192 L HA 0.029 4.310 4.340 -0.099 0.000 0.272 192 L C 0.259 177.049 176.870 -0.133 0.000 1.174 192 L CA -0.087 54.682 54.840 -0.118 0.000 0.869 192 L CB 0.013 42.008 42.059 -0.108 0.000 1.130 192 L HN -0.002 nan 8.230 nan 0.000 0.474 193 L N 0.746 121.901 121.223 -0.114 0.000 3.385 193 L HA -0.164 4.187 4.340 0.019 0.000 0.550 193 L C -1.704 175.112 176.870 -0.090 0.000 1.326 193 L CA -0.615 54.181 54.840 -0.073 0.000 0.932 193 L CB -1.534 40.452 42.059 -0.122 0.000 1.684 193 L HN 0.352 nan 8.230 nan 0.000 0.848 194 P HA -0.145 4.370 4.420 -0.123 -0.169 0.216 194 P C 1.037 178.296 177.300 -0.069 0.000 1.150 194 P CA 1.117 64.106 63.100 -0.185 0.000 0.837 194 P CB -0.016 31.492 31.700 -0.320 0.000 0.786 195 T N -4.961 109.581 114.554 -0.020 0.000 2.887 195 T HA 0.208 4.629 4.350 0.118 0.000 0.292 195 T C 1.267 176.070 174.700 0.170 0.000 1.087 195 T CA -1.558 60.612 62.100 0.118 0.000 1.009 195 T CB 1.401 70.362 68.868 0.155 0.000 1.203 195 T HN -0.835 nan 8.240 nan 0.000 0.518 196 V N 1.280 121.291 119.914 0.162 0.000 2.278 196 V HA -0.293 3.904 4.120 0.127 0.000 0.251 196 V C 2.155 178.325 176.094 0.126 0.000 1.062 196 V CA 0.980 63.358 62.300 0.131 0.000 1.038 196 V CB -0.583 31.299 31.823 0.099 0.000 0.646 196 V HN 0.187 nan 8.190 nan 0.000 0.447 197 G N -0.409 108.475 108.800 0.141 0.000 2.491 197 G HA2 -0.307 3.701 3.960 0.079 0.000 0.218 197 G HA3 -0.307 3.690 3.960 0.061 0.000 0.218 197 G C 1.367 176.313 174.900 0.077 0.000 1.180 197 G CA 1.274 46.430 45.100 0.093 0.000 0.774 197 G HN 0.447 nan 8.290 nan 0.000 0.562 198 H N 0.598 119.695 119.070 0.045 0.000 2.456 198 H HA 0.180 4.766 4.556 0.049 0.000 0.296 198 H C 2.694 178.053 175.328 0.053 0.000 1.079 198 H CA 1.196 57.269 56.048 0.042 0.000 1.322 198 H CB -0.078 29.697 29.762 0.021 0.000 1.388 198 H HN 0.438 nan 8.280 nan 0.000 0.538 199 A N -0.957 121.958 122.820 0.158 0.000 1.975 199 A HA -0.181 4.198 4.320 0.099 0.000 0.215 199 A C 1.597 179.257 177.584 0.127 0.000 1.170 199 A CA 0.339 52.444 52.037 0.113 0.000 0.656 199 A CB -0.088 18.952 19.000 0.067 0.000 0.821 199 A HN 0.466 nan 8.150 nan 0.000 0.449 200 L N 0.358 121.632 121.223 0.086 0.000 2.046 200 L HA -0.379 3.980 4.340 0.032 0.000 0.208 200 L C 2.422 179.319 176.870 0.045 0.000 1.077 200 L CA 0.427 55.298 54.840 0.052 0.000 0.747 200 L CB -0.343 41.744 42.059 0.047 0.000 0.896 200 L HN 0.164 nan 8.230 nan 0.000 0.432 201 A N -0.337 122.516 122.820 0.055 0.000 1.898 201 A HA -0.263 4.063 4.320 0.010 0.000 0.216 201 A C 2.165 179.775 177.584 0.044 0.000 1.181 201 A CA 1.352 53.409 52.037 0.033 0.000 0.620 201 A CB -0.867 18.142 19.000 0.015 0.000 0.819 201 A HN 0.413 nan 8.150 nan 0.000 0.442 202 F N 0.932 120.850 119.950 -0.053 0.000 2.154 202 F HA -0.205 4.286 4.527 -0.059 0.000 0.301 202 F C 1.815 177.532 175.800 -0.139 0.000 1.087 202 F CA 1.848 59.801 58.000 -0.077 0.000 1.274 202 F CB -0.216 38.744 39.000 -0.067 0.000 1.009 202 F HN 0.196 nan 8.300 nan 0.000 0.485 203 I N 0.521 121.008 120.570 -0.139 0.000 2.493 203 I HA -0.153 3.710 4.170 -0.510 0.000 0.254 203 I C 1.907 177.871 176.117 -0.256 0.000 1.160 203 I CA 0.382 61.517 61.300 -0.274 0.000 1.445 203 I CB -0.419 37.523 38.000 -0.096 0.000 1.086 203 I HN -0.151 nan 8.210 nan 0.000 0.433 204 E N 0.756 120.853 120.200 -0.171 0.000 2.416 204 E HA 0.037 4.322 4.350 -0.108 0.000 0.189 204 E C 1.459 177.963 176.600 -0.160 0.000 1.091 204 E CA 0.415 56.738 56.400 -0.128 0.000 0.889 204 E CB -0.216 29.442 29.700 -0.071 0.000 1.015 204 E HN 0.320 nan 8.360 nan 0.000 0.479 205 R N -0.641 119.699 120.500 -0.267 0.000 2.453 205 R HA 0.208 4.445 4.340 -0.172 0.000 0.233 205 R C 0.978 177.097 176.300 -0.303 0.000 0.895 205 R CA -0.264 55.681 56.100 -0.259 0.000 1.028 205 R CB 0.541 30.677 30.300 -0.273 0.000 1.255 205 R HN -0.205 nan 8.270 nan 0.000 0.571 206 L N 1.175 122.145 121.223 -0.421 0.000 2.473 206 L HA -0.014 4.098 4.340 -0.380 0.000 0.265 206 L C 1.108 177.863 176.870 -0.192 0.000 1.243 206 L CA -0.475 54.131 54.840 -0.390 0.000 0.822 206 L CB 0.555 42.253 42.059 -0.602 0.000 1.101 206 L HN -0.306 nan 8.230 nan 0.000 0.507 207 E N 0.300 120.432 120.200 -0.113 0.000 2.046 207 E HA -0.045 4.275 4.350 -0.050 0.000 0.190 207 E C 0.989 177.599 176.600 0.016 0.000 0.982 207 E CA 0.725 57.103 56.400 -0.037 0.000 0.800 207 E CB 0.087 29.781 29.700 -0.009 0.000 0.756 207 E HN 0.122 nan 8.360 nan 0.000 0.449 208 R N 0.737 121.293 120.500 0.093 0.000 3.050 208 R HA 0.306 4.709 4.340 0.105 0.000 0.275 208 R C -1.799 174.661 176.300 0.266 0.000 1.373 208 R CA -1.345 54.857 56.100 0.171 0.000 1.612 208 R CB 0.259 30.689 30.300 0.217 0.000 1.218 208 R HN -0.086 nan 8.270 nan 0.000 0.621 209 P HA -0.207 4.297 4.420 0.139 0.000 0.216 209 P C 1.290 178.745 177.300 0.259 0.000 1.150 209 P CA 0.852 64.048 63.100 0.159 0.000 0.843 209 P CB 0.502 32.224 31.700 0.037 0.000 0.787 210 E N -1.251 119.063 120.200 0.191 0.000 2.273 210 E HA -0.241 4.213 4.350 0.172 0.000 0.198 210 E C 1.084 177.824 176.600 0.234 0.000 1.002 210 E CA 1.257 57.765 56.400 0.180 0.000 0.828 210 E CB -0.754 29.012 29.700 0.110 0.000 0.747 210 E HN 0.322 nan 8.360 nan 0.000 0.491 211 L N 0.771 122.127 121.223 0.222 0.000 2.629 211 L HA 0.212 4.618 4.340 0.111 0.000 0.230 211 L C -0.719 176.126 176.870 -0.042 0.000 1.151 211 L CA -0.386 54.495 54.840 0.068 0.000 0.924 211 L CB -0.680 41.337 42.059 -0.070 0.000 1.137 211 L HN -0.381 nan 8.230 nan 0.000 0.457 212 Y N -0.931 119.555 120.300 0.309 0.000 2.512 212 Y HA 0.376 5.109 4.550 0.304 0.000 0.348 212 Y C 1.275 177.011 175.900 -0.273 0.000 0.990 212 Y CA -1.236 56.952 58.100 0.147 0.000 1.033 212 Y CB 0.976 39.443 38.460 0.011 0.000 1.259 212 Y HN -0.632 nan 8.280 nan 0.000 0.461 213 G N 1.533 110.099 108.800 -0.390 0.000 2.846 213 G HA2 0.277 2.994 3.960 -2.072 0.000 0.299 213 G HA3 0.277 3.851 3.960 -0.643 0.000 0.299 213 G C -1.258 173.451 174.900 -0.318 0.000 1.242 213 G CA -0.179 44.392 45.100 -0.881 0.000 0.800 213 G HN -0.071 nan 8.290 nan 0.000 0.538 214 V N -1.047 118.719 119.914 -0.247 0.000 3.102 214 V HA 0.555 4.692 4.120 0.028 0.000 0.312 214 V C -0.728 175.418 176.094 0.087 0.000 1.135 214 V CA -1.373 60.916 62.300 -0.019 0.000 1.022 214 V CB 1.389 33.214 31.823 0.003 0.000 1.056 214 V HN -0.113 nan 8.190 nan 0.000 0.436 215 N N 2.438 121.228 118.700 0.151 0.000 2.646 215 N HA 0.490 5.375 4.740 0.241 0.000 0.303 215 N C -2.675 172.966 175.510 0.219 0.000 1.921 215 N CA -1.808 51.373 53.050 0.220 0.000 0.872 215 N CB 0.320 38.950 38.487 0.239 0.000 1.327 215 N HN 0.246 nan 8.380 nan 0.000 0.492 216 P HA -0.166 4.423 4.420 0.281 0.000 0.263 216 P C -0.604 176.896 177.300 0.334 0.000 1.168 216 P CA 0.145 63.418 63.100 0.287 0.000 0.759 216 P CB 0.870 32.714 31.700 0.240 0.000 0.782 217 E N 3.244 123.564 120.200 0.200 0.000 2.179 217 E HA 0.128 4.428 4.350 -0.084 0.000 0.275 217 E C 1.415 177.754 176.600 -0.435 0.000 0.945 217 E CA -1.225 55.098 56.400 -0.129 0.000 0.792 217 E CB 1.007 30.411 29.700 -0.492 0.000 1.125 217 E HN -0.066 nan 8.360 nan 0.000 0.397 218 V N 5.667 125.073 119.914 -0.846 0.000 2.244 218 V HA -0.306 2.246 4.120 -2.612 0.000 0.248 218 V C 1.658 177.407 176.094 -0.575 0.000 1.038 218 V CA 0.889 62.472 62.300 -1.194 0.000 1.026 218 V CB -0.232 31.235 31.823 -0.594 0.000 0.660 218 V HN 0.220 nan 8.190 nan 0.000 0.472 219 G N -0.599 108.007 108.800 -0.323 0.000 2.505 219 G HA2 -0.132 3.758 3.960 -0.116 0.000 0.220 219 G HA3 -0.132 3.751 3.960 -0.128 0.000 0.220 219 G C 0.901 175.802 174.900 0.002 0.000 1.145 219 G CA 1.074 46.089 45.100 -0.143 0.000 0.761 219 G HN 0.140 nan 8.290 nan 0.000 0.571 220 H N -0.319 118.693 119.070 -0.097 0.000 2.319 220 H HA -0.058 4.487 4.556 -0.018 0.000 0.297 220 H C 2.227 177.570 175.328 0.026 0.000 1.097 220 H CA -0.214 55.824 56.048 -0.017 0.000 1.285 220 H CB 0.033 29.810 29.762 0.025 0.000 1.368 220 H HN 0.205 nan 8.280 nan 0.000 0.495 221 E N 0.339 120.653 120.200 0.190 0.000 2.208 221 E HA -0.086 4.375 4.350 0.184 0.000 0.193 221 E C 1.631 178.306 176.600 0.126 0.000 0.988 221 E CA 0.468 56.990 56.400 0.203 0.000 0.828 221 E CB -0.068 29.861 29.700 0.381 0.000 0.763 221 E HN 0.640 nan 8.360 nan 0.000 0.478 222 Q N -0.203 119.635 119.800 0.064 0.000 2.415 222 Q HA 0.133 4.501 4.340 0.046 0.000 0.206 222 Q C 1.745 177.753 176.000 0.013 0.000 0.946 222 Q CA -0.191 55.627 55.803 0.026 0.000 0.951 222 Q CB 0.058 28.783 28.738 -0.021 0.000 1.026 222 Q HN 0.088 nan 8.270 nan 0.000 0.510 223 M N -0.714 118.904 119.600 0.031 0.000 2.510 223 M HA 0.206 4.683 4.480 -0.005 0.000 0.256 223 M C 1.961 178.270 176.300 0.015 0.000 1.132 223 M CA 0.112 55.420 55.300 0.014 0.000 1.105 223 M CB 0.369 32.979 32.600 0.017 0.000 1.375 223 M HN -0.096 nan 8.290 nan 0.000 0.477 224 A N 0.158 122.995 122.820 0.029 0.000 2.303 224 A HA 0.237 4.565 4.320 0.014 0.000 0.217 224 A C 1.427 179.026 177.584 0.025 0.000 1.205 224 A CA -0.033 52.019 52.037 0.025 0.000 0.875 224 A CB 0.021 19.041 19.000 0.034 0.000 0.910 224 A HN 0.371 nan 8.150 nan 0.000 0.501 225 G N -0.692 108.123 108.800 0.024 0.000 2.132 225 G HA2 -0.191 3.774 3.960 0.009 0.000 0.234 225 G HA3 -0.191 3.774 3.960 0.010 0.000 0.234 225 G C 0.084 174.993 174.900 0.015 0.000 0.989 225 G CA 0.334 45.442 45.100 0.015 0.000 0.676 225 G HN 0.420 nan 8.290 nan 0.000 0.522 226 L N 0.573 121.819 121.223 0.038 0.000 2.454 226 L HA 0.269 4.609 4.340 0.002 0.000 0.256 226 L C 0.805 177.695 176.870 0.033 0.000 1.136 226 L CA -1.000 53.861 54.840 0.034 0.000 0.804 226 L CB 0.405 42.507 42.059 0.071 0.000 1.181 226 L HN -0.422 nan 8.230 nan 0.000 0.469 227 N N 1.155 119.836 118.700 -0.031 0.000 2.415 227 N HA -0.007 4.724 4.740 -0.016 0.000 0.246 227 N C 0.827 176.394 175.510 0.095 0.000 1.078 227 N CA -0.219 52.794 53.050 -0.063 0.000 0.942 227 N CB 0.608 38.841 38.487 -0.423 0.000 1.140 227 N HN 0.108 nan 8.380 nan 0.000 0.501 228 F N 7.986 127.947 119.950 0.018 0.000 2.043 228 F HA -0.164 4.395 4.527 0.054 0.000 0.297 228 F C -1.381 174.466 175.800 0.078 0.000 1.121 228 F CA 0.544 58.577 58.000 0.054 0.000 1.199 228 F CB -1.143 37.895 39.000 0.062 0.000 0.968 228 F HN 0.097 nan 8.300 nan 0.000 0.478 229 P HA -0.236 4.114 4.420 -0.117 0.000 0.217 229 P C 1.718 179.020 177.300 0.003 0.000 1.151 229 P CA 1.502 64.601 63.100 -0.001 0.000 0.849 229 P CB -0.137 31.650 31.700 0.145 0.000 0.787 230 H N -0.955 118.059 119.070 -0.094 0.000 2.353 230 H HA -0.079 4.412 4.556 -0.108 0.000 0.298 230 H C 2.178 177.436 175.328 -0.117 0.000 1.103 230 H CA 2.009 57.996 56.048 -0.101 0.000 1.293 230 H CB -1.116 28.601 29.762 -0.075 0.000 1.372 230 H HN 0.117 nan 8.280 nan 0.000 0.501 231 G N 0.099 108.894 108.800 -0.009 0.000 2.421 231 G HA2 -0.142 3.763 3.960 -0.091 0.000 0.217 231 G HA3 -0.142 3.807 3.960 -0.019 0.000 0.217 231 G C 1.423 176.217 174.900 -0.176 0.000 1.143 231 G CA 0.563 45.613 45.100 -0.083 0.000 0.784 231 G HN 0.273 nan 8.290 nan 0.000 0.541 232 I N 1.680 122.062 120.570 -0.314 0.000 3.111 232 I HA -0.217 3.789 4.170 -0.272 0.000 0.272 232 I C 2.097 178.134 176.117 -0.132 0.000 1.268 232 I CA -0.572 60.551 61.300 -0.295 0.000 1.467 232 I CB -0.960 36.786 38.000 -0.423 0.000 1.087 232 I HN 0.039 nan 8.210 nan 0.000 0.467 233 A N 0.369 123.132 122.820 -0.095 0.000 1.898 233 A HA -0.194 4.116 4.320 -0.016 0.000 0.214 233 A C 2.323 179.930 177.584 0.039 0.000 1.183 233 A CA 1.087 53.100 52.037 -0.041 0.000 0.622 233 A CB -0.482 18.459 19.000 -0.098 0.000 0.824 233 A HN 0.435 nan 8.150 nan 0.000 0.444 234 Q N -0.353 119.461 119.800 0.024 0.000 2.119 234 Q HA -0.074 4.396 4.340 0.218 0.000 0.201 234 Q C 2.080 178.203 176.000 0.206 0.000 0.972 234 Q CA 1.462 57.350 55.803 0.142 0.000 0.847 234 Q CB -0.330 28.452 28.738 0.073 0.000 0.903 234 Q HN 0.575 nan 8.270 nan 0.000 0.433 235 A N 0.654 123.524 122.820 0.084 0.000 1.902 235 A HA -0.145 4.208 4.320 0.055 0.000 0.217 235 A C 2.007 179.632 177.584 0.068 0.000 1.181 235 A CA 1.175 53.243 52.037 0.051 0.000 0.623 235 A CB -0.621 18.374 19.000 -0.008 0.000 0.818 235 A HN 0.448 nan 8.150 nan 0.000 0.443 236 L N -1.785 119.485 121.223 0.077 0.000 2.044 236 L HA -0.111 4.277 4.340 0.079 0.000 0.205 236 L C 2.993 179.937 176.870 0.123 0.000 1.075 236 L CA 0.267 55.161 54.840 0.089 0.000 0.747 236 L CB -0.227 41.876 42.059 0.073 0.000 0.903 236 L HN 0.227 nan 8.230 nan 0.000 0.435 237 W N 1.552 122.843 121.300 -0.016 0.000 2.321 237 W HA -0.252 4.403 4.660 -0.008 0.000 0.306 237 W C 2.010 178.527 176.519 -0.003 0.000 1.217 237 W CA 0.516 57.853 57.345 -0.014 0.000 1.257 237 W CB -0.015 29.427 29.460 -0.030 0.000 1.145 237 W HN -0.144 nan 8.180 nan 0.000 0.509 238 A N 0.102 122.895 122.820 -0.045 0.000 2.307 238 A HA 0.041 4.015 4.320 -0.577 0.000 0.218 238 A C 0.788 178.297 177.584 -0.124 0.000 1.228 238 A CA -0.223 51.673 52.037 -0.235 0.000 0.857 238 A CB -0.349 18.629 19.000 -0.038 0.000 0.897 238 A HN -0.111 nan 8.150 nan 0.000 0.495 239 G N 0.800 109.571 108.800 -0.049 0.000 2.363 239 G HA2 -0.095 3.870 3.960 0.008 0.000 0.286 239 G HA3 -0.095 3.903 3.960 0.063 0.000 0.286 239 G C -0.063 174.884 174.900 0.079 0.000 0.975 239 G CA -0.091 45.026 45.100 0.027 0.000 1.309 239 G HN -0.213 nan 8.290 nan 0.000 0.491 240 K N -0.177 120.256 120.400 0.054 0.000 2.582 240 K HA 0.138 4.394 4.320 -0.106 0.000 0.204 240 K C -0.027 176.521 176.600 -0.086 0.000 1.221 240 K CA -0.580 55.658 56.287 -0.081 0.000 1.048 240 K CB 0.336 32.751 32.500 -0.143 0.000 1.011 240 K HN -0.050 nan 8.250 nan 0.000 0.597 241 L N 2.615 123.911 121.223 0.121 0.000 2.375 241 L HA 0.150 4.537 4.340 0.079 0.000 0.276 241 L C 0.367 177.498 176.870 0.435 0.000 1.162 241 L CA -0.234 54.703 54.840 0.160 0.000 0.991 241 L CB -0.395 41.695 42.059 0.052 0.000 1.315 241 L HN -0.331 nan 8.230 nan 0.000 0.431 242 F N 3.546 123.600 119.950 0.173 0.000 2.416 242 F HA 0.095 4.726 4.527 0.173 0.000 0.296 242 F C 0.628 176.612 175.800 0.306 0.000 1.099 242 F CA -1.141 56.980 58.000 0.201 0.000 1.427 242 F CB -0.281 38.816 39.000 0.162 0.000 1.079 242 F HN -0.248 nan 8.300 nan 0.000 0.536 243 H N -1.371 117.909 119.070 0.351 0.000 2.948 243 H HA 0.297 5.058 4.556 0.342 0.000 0.315 243 H C -0.100 175.328 175.328 0.167 0.000 1.360 243 H CA -0.371 55.841 56.048 0.273 0.000 1.125 243 H CB 1.760 31.643 29.762 0.203 0.000 1.844 243 H HN -0.675 nan 8.280 nan 0.000 0.529 244 I N 2.132 122.755 120.570 0.088 0.000 2.842 244 I HA 0.182 4.464 4.170 0.188 0.000 0.297 244 I C -1.529 174.655 176.117 0.112 0.000 1.380 244 I CA -0.233 61.123 61.300 0.093 0.000 1.018 244 I CB 2.139 40.082 38.000 -0.094 0.000 1.311 244 I HN 0.291 nan 8.210 nan 0.000 0.439 245 D N 6.506 126.981 120.400 0.125 0.000 2.303 245 D HA 0.384 5.035 4.640 0.018 0.000 0.236 245 D C 0.287 176.501 176.300 -0.143 0.000 1.068 245 D CA -0.395 53.616 54.000 0.018 0.000 0.830 245 D CB 0.904 41.722 40.800 0.030 0.000 1.109 245 D HN 0.126 nan 8.370 nan 0.000 0.496 246 L N 3.444 124.501 121.223 -0.276 0.000 2.343 246 L HA 0.374 4.570 4.340 -0.240 0.000 0.275 246 L C 0.876 177.729 176.870 -0.028 0.000 1.056 246 L CA -0.627 54.042 54.840 -0.284 0.000 0.804 246 L CB 0.657 42.285 42.059 -0.719 0.000 1.203 246 L HN 0.164 nan 8.230 nan 0.000 0.440 247 N N 1.510 120.281 118.700 0.118 0.000 3.386 247 N HA 0.169 5.069 4.740 0.267 0.000 0.305 247 N C -0.720 174.893 175.510 0.171 0.000 1.380 247 N CA -0.671 52.486 53.050 0.179 0.000 0.832 247 N CB 0.635 39.149 38.487 0.046 0.000 1.714 247 N HN 0.323 nan 8.380 nan 0.000 0.419 248 G N -0.656 108.186 108.800 0.069 0.000 2.524 248 G HA2 0.164 4.127 3.960 0.005 0.000 0.310 248 G HA3 0.164 4.128 3.960 0.005 0.000 0.310 248 G C -1.713 173.160 174.900 -0.045 0.000 1.279 248 G CA 0.317 45.422 45.100 0.007 0.000 0.974 248 G HN -0.092 nan 8.290 nan 0.000 0.484 249 Q N 1.266 121.026 119.800 -0.066 0.000 2.280 249 Q HA 0.075 4.343 4.340 -0.119 0.000 0.259 249 Q C -0.821 175.131 176.000 -0.081 0.000 0.964 249 Q CA 0.107 55.853 55.803 -0.095 0.000 0.844 249 Q CB 1.629 30.306 28.738 -0.102 0.000 1.334 249 Q HN 0.009 nan 8.270 nan 0.000 0.423 250 N N 3.288 121.932 118.700 -0.093 0.000 3.124 250 N HA 0.126 4.836 4.740 -0.049 0.000 0.284 250 N C 0.458 175.930 175.510 -0.063 0.000 1.209 250 N CA 0.073 53.084 53.050 -0.066 0.000 1.149 250 N CB 0.371 38.826 38.487 -0.053 0.000 1.434 250 N HN 0.394 nan 8.380 nan 0.000 0.529 251 G N 1.638 110.407 108.800 -0.051 0.000 2.481 251 G HA2 -0.257 3.686 3.960 -0.030 0.000 0.230 251 G HA3 -0.257 3.688 3.960 -0.025 0.000 0.230 251 G C -0.712 174.163 174.900 -0.042 0.000 1.210 251 G CA -0.711 44.367 45.100 -0.037 0.000 0.936 251 G HN -0.075 nan 8.290 nan 0.000 0.583 252 I N 2.269 122.823 120.570 -0.027 0.000 2.328 252 I HA 0.306 4.462 4.170 -0.023 0.000 0.287 252 I C -0.080 176.029 176.117 -0.014 0.000 1.012 252 I CA -0.131 61.158 61.300 -0.018 0.000 1.195 252 I CB 0.132 38.131 38.000 -0.001 0.000 1.350 252 I HN 0.030 nan 8.210 nan 0.000 0.464 253 K N 5.525 125.908 120.400 -0.028 0.000 3.417 253 K HA 0.030 4.388 4.320 0.062 0.000 0.375 253 K C -0.835 175.761 176.600 -0.007 0.000 1.013 253 K CA -0.914 55.381 56.287 0.013 0.000 0.769 253 K CB 0.194 32.709 32.500 0.025 0.000 1.443 253 K HN -0.013 nan 8.250 nan 0.000 0.474 254 Y N 1.055 121.368 120.300 0.022 0.000 2.788 254 Y HA -0.230 4.325 4.550 0.009 0.000 0.341 254 Y C -0.189 175.716 175.900 0.007 0.000 1.258 254 Y CA -0.881 57.228 58.100 0.014 0.000 1.503 254 Y CB 0.188 38.662 38.460 0.024 0.000 1.325 254 Y HN -0.189 nan 8.280 nan 0.000 0.614 255 D N 5.395 125.803 120.400 0.012 0.000 2.349 255 D HA -0.027 4.557 4.640 -0.093 0.000 0.266 255 D C 0.642 176.874 176.300 -0.113 0.000 1.293 255 D CA 0.118 54.083 54.000 -0.058 0.000 0.926 255 D CB 0.645 41.461 40.800 0.026 0.000 1.090 255 D HN -0.049 nan 8.370 nan 0.000 0.502 256 Q N 4.244 123.877 119.800 -0.279 0.000 2.062 256 Q HA -0.199 4.074 4.340 -0.111 0.000 0.196 256 Q C -0.092 175.854 176.000 -0.089 0.000 0.967 256 Q CA 0.079 55.754 55.803 -0.213 0.000 0.832 256 Q CB 0.132 28.704 28.738 -0.277 0.000 0.899 256 Q HN 0.128 nan 8.270 nan 0.000 0.442 257 D N -0.480 119.865 120.400 -0.090 0.000 2.716 257 D HA -0.208 4.405 4.640 -0.045 0.000 0.239 257 D C -0.270 176.054 176.300 0.040 0.000 1.125 257 D CA 0.315 54.283 54.000 -0.053 0.000 0.681 257 D CB -1.207 39.513 40.800 -0.132 0.000 1.070 257 D HN 0.129 nan 8.370 nan 0.000 0.432 258 L N 0.611 121.863 121.223 0.048 0.000 2.472 258 L HA 0.141 4.565 4.340 0.140 0.000 0.260 258 L C 1.098 178.068 176.870 0.167 0.000 1.209 258 L CA -0.662 54.241 54.840 0.106 0.000 0.817 258 L CB 0.474 42.559 42.059 0.044 0.000 1.106 258 L HN -0.477 nan 8.230 nan 0.000 0.479 259 R N 0.046 120.639 120.500 0.156 0.000 2.784 259 R HA -0.121 4.160 4.340 -0.099 0.000 0.266 259 R C 1.103 177.401 176.300 -0.002 0.000 1.044 259 R CA -0.354 55.732 56.100 -0.023 0.000 1.151 259 R CB 0.333 30.545 30.300 -0.147 0.000 1.037 259 R HN -0.131 nan 8.270 nan 0.000 0.478 260 F N 2.610 122.423 119.950 -0.228 0.000 2.563 260 F HA -0.198 4.317 4.527 -0.020 0.000 0.363 260 F C 1.718 177.468 175.800 -0.082 0.000 1.123 260 F CA -0.477 57.471 58.000 -0.087 0.000 1.307 260 F CB 0.433 39.455 39.000 0.037 0.000 1.115 260 F HN 0.024 nan 8.300 nan 0.000 0.592 261 G N 5.377 113.682 108.800 -0.826 0.000 2.345 261 G HA2 -0.226 3.447 3.960 -0.479 0.000 0.218 261 G HA3 -0.226 3.237 3.960 -0.829 0.000 0.218 261 G C -0.154 174.556 174.900 -0.317 0.000 1.058 261 G CA -0.464 44.253 45.100 -0.639 0.000 0.632 261 G HN 0.439 nan 8.290 nan 0.000 0.508 262 A N 1.063 123.767 122.820 -0.193 0.000 2.366 262 A HA 0.218 4.474 4.320 -0.108 0.000 0.250 262 A C 1.164 178.695 177.584 -0.088 0.000 1.099 262 A CA -0.202 51.771 52.037 -0.107 0.000 0.794 262 A CB 0.277 19.244 19.000 -0.054 0.000 1.056 262 A HN 0.215 nan 8.150 nan 0.000 0.499 263 G N -0.396 108.366 108.800 -0.063 0.000 2.552 263 G HA2 -0.174 3.755 3.960 -0.052 0.000 0.267 263 G HA3 -0.174 3.759 3.960 -0.046 0.000 0.267 263 G C -0.514 174.355 174.900 -0.052 0.000 1.174 263 G CA -0.414 44.654 45.100 -0.053 0.000 0.955 263 G HN 0.397 nan 8.290 nan 0.000 0.546 264 D N 2.826 123.201 120.400 -0.042 0.000 2.402 264 D HA 0.042 4.668 4.640 -0.023 0.000 0.235 264 D C 1.191 177.470 176.300 -0.035 0.000 1.226 264 D CA -0.271 53.715 54.000 -0.023 0.000 0.918 264 D CB 0.481 41.285 40.800 0.007 0.000 1.043 264 D HN -0.046 nan 8.370 nan 0.000 0.506 265 L N 6.054 127.241 121.223 -0.060 0.000 2.156 265 L HA 0.103 4.358 4.340 -0.142 0.000 0.208 265 L C 1.383 178.220 176.870 -0.055 0.000 1.095 265 L CA 0.740 55.522 54.840 -0.096 0.000 0.770 265 L CB 0.118 42.106 42.059 -0.118 0.000 0.914 265 L HN 0.012 nan 8.230 nan 0.000 0.439 266 R N 0.469 120.960 120.500 -0.015 0.000 2.148 266 R HA -0.132 4.156 4.340 -0.088 0.000 0.227 266 R C 1.874 178.293 176.300 0.199 0.000 1.103 266 R CA 0.139 56.257 56.100 0.029 0.000 0.983 266 R CB -0.665 29.677 30.300 0.070 0.000 0.874 266 R HN 0.387 nan 8.270 nan 0.000 0.451 267 A N 0.622 123.556 122.820 0.190 0.000 1.930 267 A HA 0.089 4.674 4.320 0.442 0.000 0.215 267 A C 2.215 179.950 177.584 0.253 0.000 1.176 267 A CA 1.151 53.355 52.037 0.278 0.000 0.632 267 A CB -0.283 18.832 19.000 0.193 0.000 0.819 267 A HN 0.272 nan 8.150 nan 0.000 0.445 268 A N -0.869 122.031 122.820 0.134 0.000 2.121 268 A HA -0.109 4.370 4.320 0.266 0.000 0.218 268 A C 1.416 179.036 177.584 0.061 0.000 1.154 268 A CA 0.097 52.200 52.037 0.110 0.000 0.679 268 A CB -0.372 18.522 19.000 -0.177 0.000 0.795 268 A HN 0.047 nan 8.150 nan 0.000 0.458 269 F N 0.537 120.400 119.950 -0.146 0.000 2.335 269 F HA -0.112 4.253 4.527 -0.271 0.000 0.296 269 F C 0.689 176.305 175.800 -0.306 0.000 1.091 269 F CA -0.946 56.864 58.000 -0.318 0.000 1.399 269 F CB 0.173 38.854 39.000 -0.532 0.000 1.067 269 F HN -0.426 nan 8.300 nan 0.000 0.520 270 W N 0.298 121.591 121.300 -0.013 0.000 2.905 270 W HA -0.007 4.505 4.660 -0.247 0.000 0.251 270 W C 1.521 177.999 176.519 -0.070 0.000 1.305 270 W CA -0.549 56.749 57.345 -0.078 0.000 1.465 270 W CB 0.102 29.602 29.460 0.065 0.000 1.122 270 W HN -0.137 nan 8.180 nan 0.000 0.659 271 L N 0.129 121.452 121.223 0.166 0.000 2.084 271 L HA -0.139 4.281 4.340 0.133 0.000 0.202 271 L C 1.389 178.281 176.870 0.036 0.000 1.074 271 L CA 1.408 56.335 54.840 0.144 0.000 0.757 271 L CB -0.359 41.863 42.059 0.273 0.000 0.918 271 L HN -0.078 nan 8.230 nan 0.000 0.444 272 V N 0.585 120.464 119.914 -0.058 0.000 2.287 272 V HA -0.420 3.640 4.120 -0.099 0.000 0.248 272 V C 2.200 178.207 176.094 -0.144 0.000 1.053 272 V CA 1.525 63.717 62.300 -0.180 0.000 1.027 272 V CB -0.523 31.048 31.823 -0.420 0.000 0.646 272 V HN 0.224 nan 8.190 nan 0.000 0.447 273 D N -0.290 119.960 120.400 -0.251 0.000 2.126 273 D HA -0.325 4.208 4.640 -0.179 0.000 0.190 273 D C 1.855 178.141 176.300 -0.025 0.000 1.001 273 D CA 1.408 55.297 54.000 -0.185 0.000 0.841 273 D CB 0.335 40.966 40.800 -0.282 0.000 0.949 273 D HN 0.090 nan 8.370 nan 0.000 0.446 274 L N 0.164 121.398 121.223 0.019 0.000 2.012 274 L HA -0.082 4.294 4.340 0.059 0.000 0.210 274 L C 2.254 179.150 176.870 0.043 0.000 1.073 274 L CA 1.590 56.457 54.840 0.045 0.000 0.748 274 L CB -0.626 41.460 42.059 0.044 0.000 0.891 274 L HN 0.271 nan 8.230 nan 0.000 0.431 275 L N -0.820 120.430 121.223 0.045 0.000 2.131 275 L HA -0.153 4.239 4.340 0.087 0.000 0.210 275 L C 2.561 179.517 176.870 0.144 0.000 1.092 275 L CA 0.872 55.775 54.840 0.104 0.000 0.759 275 L CB -0.688 41.459 42.059 0.147 0.000 0.903 275 L HN 0.334 nan 8.230 nan 0.000 0.435 276 E N 0.397 120.652 120.200 0.092 0.000 2.051 276 E HA -0.111 4.299 4.350 0.099 0.000 0.189 276 E C 2.640 179.277 176.600 0.062 0.000 0.979 276 E CA 0.438 56.885 56.400 0.078 0.000 0.803 276 E CB -0.084 29.645 29.700 0.048 0.000 0.761 276 E HN 0.396 nan 8.360 nan 0.000 0.451 277 S N 1.885 117.617 115.700 0.053 0.000 2.351 277 S HA -0.217 4.280 4.470 0.044 0.000 0.220 277 S C 2.125 176.759 174.600 0.057 0.000 1.035 277 S CA 0.776 59.006 58.200 0.051 0.000 1.031 277 S CB -0.349 62.884 63.200 0.056 0.000 0.928 277 S HN 0.018 nan 8.310 nan 0.000 0.433 278 A N 1.002 123.863 122.820 0.068 0.000 2.216 278 A HA 0.006 4.365 4.320 0.064 0.000 0.214 278 A C 0.839 178.472 177.584 0.083 0.000 1.160 278 A CA -0.111 51.971 52.037 0.074 0.000 0.725 278 A CB -0.003 19.044 19.000 0.080 0.000 0.784 278 A HN 0.240 nan 8.150 nan 0.000 0.472 279 G N -0.561 108.289 108.800 0.083 0.000 2.324 279 G HA2 -0.153 3.831 3.960 0.040 0.000 0.292 279 G HA3 -0.153 3.836 3.960 0.048 0.000 0.292 279 G C -0.444 174.507 174.900 0.085 0.000 1.079 279 G CA -0.436 44.702 45.100 0.063 0.000 1.026 279 G HN 0.060 nan 8.290 nan 0.000 0.506 280 Y N 2.581 122.879 120.300 -0.003 0.000 2.496 280 Y HA -0.038 4.509 4.550 -0.006 0.000 0.334 280 Y C 0.191 176.064 175.900 -0.046 0.000 1.080 280 Y CA -1.204 56.888 58.100 -0.013 0.000 1.355 280 Y CB 0.951 39.408 38.460 -0.004 0.000 1.193 280 Y HN -0.398 nan 8.280 nan 0.000 0.523 281 S N 6.170 121.552 115.700 -0.531 0.000 2.526 281 S HA 0.181 4.395 4.470 -0.427 0.000 0.220 281 S C 1.195 175.402 174.600 -0.656 0.000 1.017 281 S CA -0.832 57.072 58.200 -0.493 0.000 0.930 281 S CB 0.240 63.285 63.200 -0.258 0.000 0.856 281 S HN 0.500 nan 8.310 nan 0.000 0.497 282 G N 3.690 111.921 108.800 -0.948 0.000 2.443 282 G HA2 0.120 3.785 3.960 -0.491 0.000 0.286 282 G HA3 0.120 3.864 3.960 -0.360 0.000 0.286 282 G C -2.591 171.947 174.900 -0.603 0.000 1.393 282 G CA -0.788 43.937 45.100 -0.624 0.000 1.080 282 G HN -0.081 nan 8.290 nan 0.000 0.566 283 P HA 0.249 4.559 4.420 -0.344 -0.097 0.286 283 P C -0.657 176.475 177.300 -0.280 0.000 1.261 283 P CA -0.908 62.004 63.100 -0.314 0.000 0.821 283 P CB 1.087 32.668 31.700 -0.198 0.000 1.013 284 R N 1.665 121.954 120.500 -0.351 0.000 3.570 284 R HA 0.205 4.379 4.340 -0.277 0.000 0.233 284 R C 0.390 176.287 176.300 -0.671 0.000 1.492 284 R CA -0.275 55.551 56.100 -0.456 0.000 1.504 284 R CB -1.737 28.165 30.300 -0.663 0.000 1.314 284 R HN 0.177 nan 8.270 nan 0.000 0.687 285 H N 1.470 120.179 119.070 -0.601 0.000 2.852 285 H HA 0.075 4.389 4.556 -0.405 0.000 0.362 285 H C 0.265 175.124 175.328 -0.781 0.000 1.122 285 H CA 0.068 55.811 56.048 -0.507 0.000 1.419 285 H CB 0.678 30.347 29.762 -0.155 0.000 1.401 285 H HN 0.064 nan 8.280 nan 0.000 0.609 286 F N 3.369 122.862 119.950 -0.761 0.000 2.577 286 F HA 0.078 4.291 4.527 -0.522 0.000 0.344 286 F C 0.068 175.496 175.800 -0.620 0.000 1.145 286 F CA -1.045 56.531 58.000 -0.707 0.000 0.996 286 F CB 0.761 39.180 39.000 -0.968 0.000 1.248 286 F HN 0.081 nan 8.300 nan 0.000 0.447 287 D N 4.679 124.933 120.400 -0.244 0.000 2.485 287 D HA 0.161 4.729 4.640 -0.120 0.000 0.229 287 D C -0.817 175.551 176.300 0.112 0.000 1.101 287 D CA -0.454 53.500 54.000 -0.077 0.000 0.906 287 D CB -0.222 40.580 40.800 0.004 0.000 1.019 287 D HN -0.002 nan 8.370 nan 0.000 0.516 288 F N 2.538 122.443 119.950 -0.075 0.000 2.706 288 F HA 0.359 4.842 4.527 -0.074 0.000 0.328 288 F C -1.855 173.917 175.800 -0.048 0.000 1.123 288 F CA -1.570 56.400 58.000 -0.049 0.000 0.978 288 F CB 1.334 40.331 39.000 -0.006 0.000 1.404 288 F HN -0.688 nan 8.300 nan 0.000 0.497 289 K N 1.758 121.886 120.400 -0.453 0.000 2.668 289 K HA 0.381 4.283 4.320 -0.697 0.000 0.246 289 K C -2.684 173.814 176.600 -0.171 0.000 0.976 289 K CA -2.188 53.779 56.287 -0.533 0.000 0.902 289 K CB 1.228 33.312 32.500 -0.694 0.000 1.172 289 K HN -0.011 nan 8.250 nan 0.000 0.452 290 P HA 0.011 4.575 4.420 0.241 0.000 0.262 290 P C -2.321 175.131 177.300 0.254 0.000 1.182 290 P CA -1.244 61.931 63.100 0.125 0.000 0.761 290 P CB -0.097 31.631 31.700 0.046 0.000 0.795 291 P HA -0.018 4.641 4.420 0.398 0.000 0.268 291 P C 0.554 177.926 177.300 0.120 0.000 1.208 291 P CA 0.080 63.327 63.100 0.245 0.000 0.777 291 P CB 0.654 32.444 31.700 0.150 0.000 0.875 292 R N 2.060 122.600 120.500 0.066 0.000 2.339 292 R HA -0.033 4.159 4.340 -0.245 0.000 0.199 292 R C 1.068 177.305 176.300 -0.106 0.000 1.018 292 R CA 0.829 56.843 56.100 -0.143 0.000 1.036 292 R CB -0.172 29.981 30.300 -0.246 0.000 0.899 292 R HN 0.185 nan 8.270 nan 0.000 0.473 293 T N -0.778 113.750 114.554 -0.042 0.000 3.129 293 T HA 0.145 4.460 4.350 -0.058 0.000 0.251 293 T C -0.034 174.628 174.700 -0.064 0.000 1.117 293 T CA -0.119 61.954 62.100 -0.044 0.000 1.034 293 T CB 0.398 69.260 68.868 -0.009 0.000 0.968 293 T HN 0.086 nan 8.240 nan 0.000 0.526 294 E N 2.603 122.753 120.200 -0.084 0.000 2.227 294 E HA 0.161 4.464 4.350 -0.079 0.000 0.268 294 E C 0.043 176.521 176.600 -0.203 0.000 0.990 294 E CA -0.814 55.523 56.400 -0.105 0.000 0.856 294 E CB 1.171 30.831 29.700 -0.067 0.000 1.159 294 E HN 0.088 nan 8.360 nan 0.000 0.401 295 D N -0.265 120.010 120.400 -0.208 0.000 2.627 295 D HA 0.092 4.422 4.640 -0.517 0.000 0.259 295 D C 1.133 177.224 176.300 -0.349 0.000 1.164 295 D CA -0.777 53.015 54.000 -0.346 0.000 1.087 295 D CB 0.288 40.963 40.800 -0.209 0.000 1.217 295 D HN -0.095 nan 8.370 nan 0.000 0.630 296 F N -0.521 119.365 119.950 -0.107 0.000 2.234 296 F HA -0.158 4.142 4.527 -0.377 0.000 0.299 296 F C 1.305 177.008 175.800 -0.162 0.000 1.087 296 F CA -0.177 57.706 58.000 -0.195 0.000 1.340 296 F CB -0.325 38.652 39.000 -0.039 0.000 1.031 296 F HN -0.107 nan 8.300 nan 0.000 0.500 297 D N -0.307 120.197 120.400 0.175 0.000 2.264 297 D HA -0.079 4.794 4.640 0.387 0.000 0.208 297 D C 2.464 178.831 176.300 0.111 0.000 0.966 297 D CA 1.289 55.415 54.000 0.210 0.000 0.864 297 D CB -0.457 40.436 40.800 0.156 0.000 0.933 297 D HN 0.392 nan 8.370 nan 0.000 0.499 298 G N 0.443 109.251 108.800 0.012 0.000 2.430 298 G HA2 -0.136 3.806 3.960 -0.030 0.000 0.216 298 G HA3 -0.136 3.842 3.960 0.030 0.000 0.216 298 G C 1.654 176.536 174.900 -0.030 0.000 1.146 298 G CA -0.175 44.922 45.100 -0.006 0.000 0.793 298 G HN -0.245 nan 8.290 nan 0.000 0.537 299 V N 0.258 120.073 119.914 -0.164 0.000 2.515 299 V HA -0.098 3.979 4.120 -0.070 0.000 0.250 299 V C 1.464 177.441 176.094 -0.195 0.000 1.058 299 V CA -0.976 61.174 62.300 -0.250 0.000 1.064 299 V CB -0.144 31.366 31.823 -0.522 0.000 0.675 299 V HN -0.124 nan 8.190 nan 0.000 0.461 300 W N 0.267 121.634 121.300 0.112 0.000 2.518 300 W HA 0.035 4.709 4.660 0.024 0.000 0.273 300 W C 2.162 178.692 176.519 0.018 0.000 1.247 300 W CA -0.443 56.928 57.345 0.044 0.000 1.288 300 W CB -0.220 29.256 29.460 0.027 0.000 1.107 300 W HN -0.225 nan 8.180 nan 0.000 0.586 301 A N 0.090 123.030 122.820 0.199 0.000 1.929 301 A HA -0.174 4.212 4.320 0.110 0.000 0.216 301 A C 1.535 179.157 177.584 0.064 0.000 1.176 301 A CA 0.775 52.880 52.037 0.113 0.000 0.628 301 A CB -0.550 18.501 19.000 0.085 0.000 0.816 301 A HN -0.221 nan 8.150 nan 0.000 0.444 302 S N -0.517 115.230 115.700 0.079 0.000 2.402 302 S HA -0.094 4.389 4.470 0.021 0.000 0.229 302 S C 2.138 176.704 174.600 -0.057 0.000 1.021 302 S CA -0.022 58.217 58.200 0.065 0.000 0.974 302 S CB 0.001 63.326 63.200 0.208 0.000 0.800 302 S HN 0.174 nan 8.310 nan 0.000 0.484 303 A N -0.243 122.587 122.820 0.016 0.000 2.169 303 A HA 0.129 4.236 4.320 -0.355 0.000 0.212 303 A C 1.854 179.380 177.584 -0.098 0.000 1.153 303 A CA -0.289 51.695 52.037 -0.089 0.000 0.756 303 A CB -0.401 18.611 19.000 0.020 0.000 0.813 303 A HN 0.427 nan 8.150 nan 0.000 0.471 304 A N 0.714 123.505 122.820 -0.050 0.000 1.911 304 A HA -0.156 4.132 4.320 -0.054 0.000 0.212 304 A C 2.015 179.535 177.584 -0.107 0.000 1.189 304 A CA 0.042 52.049 52.037 -0.050 0.000 0.639 304 A CB -0.484 18.521 19.000 0.009 0.000 0.839 304 A HN 0.320 nan 8.150 nan 0.000 0.449 305 G N -0.212 108.522 108.800 -0.110 0.000 2.450 305 G HA2 -0.248 3.642 3.960 -0.118 0.000 0.220 305 G HA3 -0.248 3.656 3.960 -0.095 0.000 0.220 305 G C 1.116 175.892 174.900 -0.207 0.000 1.130 305 G CA -0.339 44.683 45.100 -0.130 0.000 0.760 305 G HN 0.142 nan 8.290 nan 0.000 0.557 306 C N 0.525 119.616 119.300 -0.347 0.000 2.440 306 C HA -0.115 4.134 4.460 -0.352 0.000 0.282 306 C C 2.943 177.651 174.990 -0.469 0.000 1.223 306 C CA -0.581 58.103 59.018 -0.558 0.000 1.744 306 C CB -1.108 25.921 27.740 -1.186 0.000 2.061 306 C HN 0.197 nan 8.230 nan 0.000 0.456 307 M N -0.381 118.825 119.600 -0.657 0.000 2.073 307 M HA -0.277 3.486 4.480 -1.196 0.000 0.258 307 M C 1.724 177.876 176.300 -0.247 0.000 1.070 307 M CA 1.177 56.000 55.300 -0.795 0.000 1.103 307 M CB -0.403 31.686 32.600 -0.851 0.000 1.321 307 M HN -0.065 nan 8.290 nan 0.000 0.405 308 R N 1.211 121.631 120.500 -0.135 0.000 2.119 308 R HA -0.219 4.157 4.340 0.060 0.000 0.246 308 R C 1.504 177.778 176.300 -0.043 0.000 1.146 308 R CA 1.183 57.268 56.100 -0.025 0.000 0.962 308 R CB -0.173 30.108 30.300 -0.032 0.000 0.863 308 R HN 0.223 nan 8.270 nan 0.000 0.442 309 N N -0.858 117.808 118.700 -0.057 0.000 2.244 309 N HA -0.208 4.439 4.740 -0.155 0.000 0.183 309 N C 1.648 177.181 175.510 0.038 0.000 1.016 309 N CA 0.703 53.700 53.050 -0.090 0.000 0.866 309 N CB -0.098 38.272 38.487 -0.195 0.000 0.980 309 N HN 0.371 nan 8.380 nan 0.000 0.430 310 Y N 2.181 122.590 120.300 0.182 0.000 2.163 310 Y HA -0.216 4.633 4.550 0.498 0.000 0.288 310 Y C 1.630 177.695 175.900 0.276 0.000 1.136 310 Y CA 0.296 58.644 58.100 0.414 0.000 1.147 310 Y CB 0.057 38.911 38.460 0.657 0.000 0.987 310 Y HN -0.318 nan 8.280 nan 0.000 0.509 311 L N -0.497 121.027 121.223 0.502 0.000 2.012 311 L HA -0.387 4.266 4.340 0.521 0.000 0.210 311 L C 1.785 178.760 176.870 0.176 0.000 1.073 311 L CA 0.564 55.645 54.840 0.401 0.000 0.748 311 L CB -0.715 41.587 42.059 0.406 0.000 0.891 311 L HN -0.204 nan 8.230 nan 0.000 0.431 312 I N -1.577 118.923 120.570 -0.115 0.000 2.142 312 I HA -0.232 3.730 4.170 -0.346 0.000 0.240 312 I C 2.365 178.436 176.117 -0.078 0.000 1.078 312 I CA 0.846 61.956 61.300 -0.317 0.000 1.343 312 I CB -0.543 37.130 38.000 -0.544 0.000 1.046 312 I HN -0.350 nan 8.210 nan 0.000 0.405 313 L N 1.029 122.207 121.223 -0.075 0.000 2.081 313 L HA -0.173 4.182 4.340 0.026 0.000 0.212 313 L C 2.139 178.965 176.870 -0.074 0.000 1.080 313 L CA 0.575 55.384 54.840 -0.051 0.000 0.754 313 L CB -0.468 41.519 42.059 -0.120 0.000 0.893 313 L HN 0.023 nan 8.230 nan 0.000 0.433 314 K N 0.257 120.624 120.400 -0.055 0.000 2.057 314 K HA -0.209 4.043 4.320 -0.114 0.000 0.206 314 K C 1.972 178.598 176.600 0.043 0.000 1.050 314 K CA 1.023 57.299 56.287 -0.018 0.000 0.935 314 K CB 0.143 32.722 32.500 0.131 0.000 0.715 314 K HN 0.205 nan 8.250 nan 0.000 0.439 315 E N 0.195 120.458 120.200 0.105 0.000 2.007 315 E HA -0.113 4.315 4.350 0.130 0.000 0.194 315 E C 1.799 178.472 176.600 0.121 0.000 0.999 315 E CA 0.642 57.125 56.400 0.139 0.000 0.811 315 E CB 0.033 29.868 29.700 0.226 0.000 0.762 315 E HN 0.178 nan 8.360 nan 0.000 0.450 316 R N -0.445 120.135 120.500 0.134 0.000 2.185 316 R HA -0.154 4.311 4.340 0.208 0.000 0.247 316 R C 1.387 177.837 176.300 0.249 0.000 1.159 316 R CA 0.078 56.294 56.100 0.193 0.000 0.988 316 R CB -0.649 29.755 30.300 0.174 0.000 0.871 316 R HN 0.118 nan 8.270 nan 0.000 0.458 317 A N 0.554 123.444 122.820 0.116 0.000 1.943 317 A HA 0.132 4.492 4.320 0.067 0.000 0.213 317 A C 1.784 179.390 177.584 0.037 0.000 1.181 317 A CA -0.304 51.705 52.037 -0.046 0.000 0.653 317 A CB -0.008 18.728 19.000 -0.440 0.000 0.833 317 A HN 0.025 nan 8.150 nan 0.000 0.451 318 A N 1.806 124.642 122.820 0.027 0.000 1.865 318 A HA -0.398 3.933 4.320 0.018 0.000 0.217 318 A C 2.105 179.694 177.584 0.009 0.000 1.191 318 A CA 0.289 52.342 52.037 0.028 0.000 0.623 318 A CB -0.531 18.496 19.000 0.045 0.000 0.826 318 A HN 0.388 nan 8.150 nan 0.000 0.444 319 A N -1.100 121.728 122.820 0.012 0.000 1.892 319 A HA -0.125 4.193 4.320 -0.003 0.000 0.218 319 A C 2.039 179.449 177.584 -0.291 0.000 1.188 319 A CA 1.904 53.910 52.037 -0.051 0.000 0.631 319 A CB -0.887 18.156 19.000 0.073 0.000 0.822 319 A HN 0.771 nan 8.150 nan 0.000 0.447 320 F N 1.350 120.963 119.950 -0.563 0.000 2.045 320 F HA -0.355 3.470 4.527 -1.170 0.000 0.297 320 F C 2.065 177.742 175.800 -0.205 0.000 1.114 320 F CA 1.015 58.677 58.000 -0.563 0.000 1.207 320 F CB -0.411 38.500 39.000 -0.149 0.000 0.964 320 F HN 0.054 nan 8.300 nan 0.000 0.486 321 R N 0.476 120.837 120.500 -0.231 0.000 2.081 321 R HA -0.151 3.951 4.340 -0.396 0.000 0.235 321 R C 1.769 177.962 176.300 -0.178 0.000 1.131 321 R CA 0.135 56.093 56.100 -0.236 0.000 0.960 321 R CB -1.043 29.225 30.300 -0.053 0.000 0.856 321 R HN 0.078 nan 8.270 nan 0.000 0.436 322 A N 1.243 123.994 122.820 -0.114 0.000 2.014 322 A HA 0.001 4.290 4.320 -0.051 0.000 0.218 322 A C 0.529 178.080 177.584 -0.056 0.000 1.163 322 A CA -0.169 51.830 52.037 -0.062 0.000 0.652 322 A CB -0.135 18.852 19.000 -0.022 0.000 0.808 322 A HN -0.089 nan 8.150 nan 0.000 0.449 323 D N 1.077 121.431 120.400 -0.078 0.000 2.502 323 D HA -0.020 4.648 4.640 0.047 0.000 0.249 323 D C -1.273 175.016 176.300 -0.019 0.000 1.188 323 D CA -1.766 52.235 54.000 0.001 0.000 0.890 323 D CB 1.176 42.035 40.800 0.098 0.000 1.140 323 D HN -0.118 nan 8.370 nan 0.000 0.505 324 P HA -0.116 4.298 4.420 -0.010 0.000 0.217 324 P C 0.516 177.817 177.300 0.001 0.000 1.148 324 P CA 0.660 63.760 63.100 0.000 0.000 0.828 324 P CB 0.273 31.980 31.700 0.012 0.000 0.783 325 E N -0.606 119.606 120.200 0.019 0.000 2.112 325 E HA -0.125 4.238 4.350 0.022 0.000 0.190 325 E C 1.648 178.256 176.600 0.014 0.000 0.979 325 E CA 0.671 57.087 56.400 0.027 0.000 0.814 325 E CB -0.335 29.395 29.700 0.049 0.000 0.762 325 E HN 0.007 nan 8.360 nan 0.000 0.460 326 V N 1.862 121.764 119.914 -0.021 0.000 2.407 326 V HA -0.299 3.811 4.120 -0.018 0.000 0.248 326 V C 2.122 178.153 176.094 -0.105 0.000 1.055 326 V CA 1.705 63.942 62.300 -0.105 0.000 1.049 326 V CB -0.221 31.369 31.823 -0.387 0.000 0.662 326 V HN 0.110 nan 8.190 nan 0.000 0.455 327 Q N -0.133 119.614 119.800 -0.088 0.000 2.124 327 Q HA -0.175 4.123 4.340 -0.069 0.000 0.202 327 Q C 1.787 177.779 176.000 -0.015 0.000 0.977 327 Q CA 1.051 56.822 55.803 -0.054 0.000 0.850 327 Q CB -0.030 28.683 28.738 -0.043 0.000 0.901 327 Q HN 0.478 nan 8.270 nan 0.000 0.429 328 E N 0.027 120.226 120.200 -0.003 0.000 2.299 328 E HA -0.009 4.346 4.350 0.010 0.000 0.193 328 E C 1.750 178.363 176.600 0.023 0.000 0.998 328 E CA 0.713 57.119 56.400 0.011 0.000 0.851 328 E CB 0.008 29.715 29.700 0.012 0.000 0.795 328 E HN 0.311 nan 8.360 nan 0.000 0.492 329 A N 0.395 123.235 122.820 0.033 0.000 1.898 329 A HA -0.210 4.141 4.320 0.052 0.000 0.216 329 A C 1.717 179.344 177.584 0.072 0.000 1.181 329 A CA 0.805 52.878 52.037 0.060 0.000 0.620 329 A CB -0.264 18.791 19.000 0.092 0.000 0.819 329 A HN 0.042 nan 8.150 nan 0.000 0.442 330 L N -1.001 120.261 121.223 0.065 0.000 2.042 330 L HA -0.205 4.211 4.340 0.127 0.000 0.210 330 L C 2.858 179.765 176.870 0.062 0.000 1.076 330 L CA 1.533 56.421 54.840 0.081 0.000 0.749 330 L CB -0.409 41.681 42.059 0.051 0.000 0.893 330 L HN 0.347 nan 8.230 nan 0.000 0.432 331 R N -0.119 120.404 120.500 0.037 0.000 2.115 331 R HA -0.104 4.254 4.340 0.030 0.000 0.226 331 R C 2.998 179.310 176.300 0.020 0.000 1.100 331 R CA 0.208 56.325 56.100 0.027 0.000 0.980 331 R CB -0.036 30.274 30.300 0.018 0.000 0.875 331 R HN 0.214 nan 8.270 nan 0.000 0.445 332 A N 0.544 123.376 122.820 0.020 0.000 1.969 332 A HA -0.031 4.286 4.320 -0.004 0.000 0.218 332 A C 1.782 179.351 177.584 -0.024 0.000 1.169 332 A CA 0.977 53.015 52.037 0.001 0.000 0.635 332 A CB -0.180 18.824 19.000 0.007 0.000 0.810 332 A HN 0.135 nan 8.150 nan 0.000 0.445 333 S N -0.031 115.670 115.700 0.001 0.000 2.605 333 S HA 0.111 4.478 4.470 -0.172 0.000 0.217 333 S C 0.259 174.871 174.600 0.019 0.000 0.958 333 S CA -0.411 57.765 58.200 -0.039 0.000 0.919 333 S CB -0.056 63.196 63.200 0.086 0.000 0.780 333 S HN -0.102 nan 8.310 nan 0.000 0.507 334 R N 0.150 120.667 120.500 0.027 0.000 3.422 334 R HA -0.172 4.187 4.340 0.032 0.000 0.267 334 R C 0.979 177.320 176.300 0.068 0.000 1.074 334 R CA -0.005 56.118 56.100 0.039 0.000 0.718 334 R CB -2.054 28.259 30.300 0.021 0.000 1.157 334 R HN 0.154 nan 8.270 nan 0.000 0.440 335 L N 1.125 122.398 121.223 0.084 0.000 2.395 335 L HA -0.042 4.349 4.340 0.085 0.000 0.218 335 L C 1.335 178.236 176.870 0.052 0.000 1.130 335 L CA 0.726 55.614 54.840 0.081 0.000 0.826 335 L CB -0.977 41.137 42.059 0.093 0.000 0.941 335 L HN 0.142 nan 8.230 nan 0.000 0.451 336 D N -0.314 120.112 120.400 0.044 0.000 2.194 336 D HA -0.204 4.455 4.640 0.032 0.000 0.204 336 D C 1.399 177.716 176.300 0.029 0.000 0.964 336 D CA 0.736 54.756 54.000 0.032 0.000 0.846 336 D CB -0.045 40.772 40.800 0.027 0.000 0.962 336 D HN 0.383 nan 8.370 nan 0.000 0.490 337 E N -0.391 119.827 120.200 0.031 0.000 2.358 337 E HA -0.051 4.313 4.350 0.023 0.000 0.195 337 E C 1.693 178.308 176.600 0.025 0.000 1.010 337 E CA -0.350 56.066 56.400 0.027 0.000 0.856 337 E CB 0.179 29.895 29.700 0.027 0.000 0.795 337 E HN -0.116 nan 8.360 nan 0.000 0.504 338 L N 1.679 122.919 121.223 0.028 0.000 2.109 338 L HA -0.103 4.246 4.340 0.015 0.000 0.207 338 L C 1.436 178.314 176.870 0.012 0.000 1.086 338 L CA 0.153 55.005 54.840 0.019 0.000 0.760 338 L CB 0.109 42.180 42.059 0.021 0.000 0.910 338 L HN -0.217 nan 8.230 nan 0.000 0.437 339 A N -0.093 122.738 122.820 0.019 0.000 2.067 339 A HA -0.006 4.327 4.320 0.021 0.000 0.219 339 A C 1.350 178.947 177.584 0.022 0.000 1.158 339 A CA 0.196 52.245 52.037 0.022 0.000 0.661 339 A CB -0.607 18.408 19.000 0.026 0.000 0.801 339 A HN 0.052 nan 8.150 nan 0.000 0.452 340 R N 1.032 121.543 120.500 0.019 0.000 2.389 340 R HA 0.120 4.471 4.340 0.019 0.000 0.295 340 R C -2.570 173.738 176.300 0.015 0.000 1.075 340 R CA -1.833 54.277 56.100 0.018 0.000 1.005 340 R CB -0.160 30.150 30.300 0.017 0.000 0.987 340 R HN -0.071 nan 8.270 nan 0.000 0.452 341 P HA 0.119 4.548 4.420 0.014 0.000 0.269 341 P C 0.533 177.837 177.300 0.006 0.000 1.209 341 P CA -0.290 62.818 63.100 0.013 0.000 0.776 341 P CB 0.682 32.391 31.700 0.015 0.000 0.876 342 T N 1.196 115.750 114.554 0.001 0.000 2.937 342 T HA -0.042 4.304 4.350 -0.007 0.000 0.260 342 T C 0.608 175.302 174.700 -0.009 0.000 1.051 342 T CA 1.084 63.179 62.100 -0.008 0.000 1.141 342 T CB 0.150 69.008 68.868 -0.017 0.000 0.879 342 T HN -0.030 nan 8.240 nan 0.000 0.459 343 A N 1.711 124.528 122.820 -0.006 0.000 3.365 343 A HA 0.336 4.652 4.320 -0.007 0.000 0.258 343 A C 0.523 178.106 177.584 -0.001 0.000 0.964 343 A CA -0.262 51.771 52.037 -0.006 0.000 0.988 343 A CB 0.566 19.558 19.000 -0.013 0.000 1.193 343 A HN -0.243 nan 8.150 nan 0.000 0.508 344 A N 0.503 123.325 122.820 0.003 0.000 2.172 344 A HA -0.077 4.247 4.320 0.006 0.000 0.216 344 A C 0.781 178.367 177.584 0.004 0.000 1.154 344 A CA 0.873 52.914 52.037 0.005 0.000 0.701 344 A CB -0.332 18.673 19.000 0.008 0.000 0.789 344 A HN 0.337 nan 8.150 nan 0.000 0.465 345 D N -0.908 119.493 120.400 0.002 0.000 2.363 345 D HA 0.284 4.926 4.640 0.003 0.000 0.226 345 D C 0.943 177.243 176.300 -0.000 0.000 1.020 345 D CA 0.879 54.880 54.000 0.002 0.000 0.892 345 D CB -0.747 40.055 40.800 0.003 0.000 0.900 345 D HN 0.912 nan 8.370 nan 0.000 0.531 346 G N 0.211 109.010 108.800 -0.002 0.000 2.712 346 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.686 346 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.686 346 G C -0.136 174.759 174.900 -0.008 0.000 1.321 346 G CA -0.969 44.129 45.100 -0.004 0.000 0.813 346 G HN -0.397 nan 8.290 nan 0.000 0.599 347 L N 0.261 121.478 121.223 -0.010 0.000 1.970 347 L HA -0.236 4.092 4.340 -0.019 0.000 0.212 347 L C 1.778 178.639 176.870 -0.015 0.000 1.071 347 L CA 0.953 55.783 54.840 -0.016 0.000 0.751 347 L CB 0.021 42.070 42.059 -0.016 0.000 0.889 347 L HN -0.015 nan 8.230 nan 0.000 0.432 348 Q N -0.243 119.550 119.800 -0.011 0.000 2.096 348 Q HA -0.275 4.058 4.340 -0.011 0.000 0.208 348 Q C 2.231 178.227 176.000 -0.006 0.000 0.993 348 Q CA 1.993 57.791 55.803 -0.009 0.000 0.862 348 Q CB -0.714 28.020 28.738 -0.005 0.000 0.915 348 Q HN 0.682 nan 8.270 nan 0.000 0.416 349 A N 0.612 123.430 122.820 -0.004 0.000 1.908 349 A HA -0.267 4.055 4.320 0.002 0.000 0.218 349 A C 1.752 179.335 177.584 -0.001 0.000 1.181 349 A CA 0.886 52.923 52.037 -0.000 0.000 0.627 349 A CB -0.263 18.737 19.000 0.001 0.000 0.818 349 A HN 0.201 nan 8.150 nan 0.000 0.445 350 L N -0.830 120.388 121.223 -0.008 0.000 2.093 350 L HA -0.063 4.273 4.340 -0.008 0.000 0.208 350 L C 1.621 178.482 176.870 -0.015 0.000 1.085 350 L CA 0.716 55.548 54.840 -0.013 0.000 0.755 350 L CB -0.318 41.726 42.059 -0.025 0.000 0.904 350 L HN -0.248 nan 8.230 nan 0.000 0.435 351 L N -1.166 120.045 121.223 -0.019 0.000 2.275 351 L HA -0.092 4.224 4.340 -0.040 0.000 0.215 351 L C 1.120 177.988 176.870 -0.004 0.000 1.119 351 L CA 0.195 55.021 54.840 -0.024 0.000 0.790 351 L CB -0.488 41.555 42.059 -0.027 0.000 0.919 351 L HN -0.235 nan 8.230 nan 0.000 0.443 352 D N -0.956 119.448 120.400 0.005 0.000 2.379 352 D HA 0.077 4.730 4.640 0.020 0.000 0.218 352 D C 0.548 176.865 176.300 0.028 0.000 1.006 352 D CA -0.215 53.795 54.000 0.017 0.000 0.893 352 D CB 0.431 41.238 40.800 0.012 0.000 1.019 352 D HN -0.002 nan 8.370 nan 0.000 0.503 353 D N 2.019 122.434 120.400 0.024 0.000 2.383 353 D HA -0.066 4.593 4.640 0.032 0.000 0.275 353 D C 0.506 176.838 176.300 0.055 0.000 1.344 353 D CA 0.138 54.158 54.000 0.033 0.000 0.984 353 D CB 0.443 41.257 40.800 0.023 0.000 1.104 353 D HN -0.414 nan 8.370 nan 0.000 0.524 354 R N 2.827 123.365 120.500 0.063 0.000 2.319 354 R HA 0.062 4.470 4.340 0.114 0.000 0.204 354 R C 1.405 177.765 176.300 0.100 0.000 0.954 354 R CA -0.135 56.018 56.100 0.088 0.000 1.066 354 R CB -0.030 30.313 30.300 0.072 0.000 0.991 354 R HN 0.256 nan 8.270 nan 0.000 0.486 355 S N -0.045 115.710 115.700 0.092 0.000 2.528 355 S HA 0.019 4.565 4.470 0.126 0.000 0.219 355 S C 1.885 176.577 174.600 0.153 0.000 0.985 355 S CA -0.146 58.125 58.200 0.118 0.000 0.914 355 S CB 0.289 63.544 63.200 0.092 0.000 0.776 355 S HN 0.227 nan 8.310 nan 0.000 0.526 356 A N -0.262 122.616 122.820 0.097 0.000 2.308 356 A HA 0.434 4.689 4.320 -0.108 0.000 0.217 356 A C 0.926 178.573 177.584 0.104 0.000 1.216 356 A CA -0.175 51.866 52.037 0.006 0.000 0.864 356 A CB -0.136 18.844 19.000 -0.033 0.000 0.902 356 A HN 0.283 nan 8.150 nan 0.000 0.499 357 F N -0.866 119.099 119.950 0.026 0.000 1.788 357 F HA 0.020 4.577 4.527 0.049 0.000 0.235 357 F C 0.288 176.148 175.800 0.100 0.000 1.248 357 F CA -0.269 57.760 58.000 0.050 0.000 1.301 357 F CB -0.207 38.795 39.000 0.003 0.000 1.951 357 F HN -0.594 nan 8.300 nan 0.000 0.199 358 E N 1.514 121.755 120.200 0.070 0.000 2.171 358 E HA -0.161 4.046 4.350 -0.238 0.000 0.197 358 E C 1.274 177.842 176.600 -0.054 0.000 0.997 358 E CA 0.862 57.230 56.400 -0.054 0.000 0.810 358 E CB -0.017 29.735 29.700 0.088 0.000 0.738 358 E HN 0.392 nan 8.360 nan 0.000 0.467 359 E N -0.955 119.261 120.200 0.027 0.000 2.601 359 E HA 0.087 4.428 4.350 -0.015 0.000 0.219 359 E C -0.383 176.256 176.600 0.065 0.000 0.964 359 E CA -0.501 55.915 56.400 0.027 0.000 1.050 359 E CB 0.308 30.031 29.700 0.038 0.000 1.068 359 E HN 0.101 nan 8.360 nan 0.000 0.496 360 F N 3.425 123.344 119.950 -0.052 0.000 2.623 360 F HA -0.142 4.377 4.527 -0.013 0.000 0.383 360 F C 0.727 176.496 175.800 -0.052 0.000 1.077 360 F CA -0.128 57.852 58.000 -0.033 0.000 1.268 360 F CB 0.564 39.558 39.000 -0.010 0.000 1.053 360 F HN -0.392 nan 8.300 nan 0.000 0.571 361 D N 7.324 127.343 120.400 -0.634 0.000 2.456 361 D HA 0.086 4.528 4.640 -0.330 0.000 0.219 361 D C 0.487 176.274 176.300 -0.855 0.000 1.126 361 D CA -0.243 53.442 54.000 -0.526 0.000 0.890 361 D CB 0.706 41.308 40.800 -0.331 0.000 1.025 361 D HN 0.344 nan 8.370 nan 0.000 0.511 362 V N 4.744 124.306 119.914 -0.585 0.000 2.453 362 V HA -0.173 3.552 4.120 -0.659 0.000 0.247 362 V C 1.101 177.068 176.094 -0.212 0.000 1.048 362 V CA 1.695 63.769 62.300 -0.376 0.000 1.049 362 V CB 0.224 32.048 31.823 0.002 0.000 0.672 362 V HN 0.409 nan 8.190 nan 0.000 0.457 363 D N 1.271 121.569 120.400 -0.171 0.000 2.084 363 D HA -0.157 4.439 4.640 -0.073 0.000 0.194 363 D C 2.073 178.301 176.300 -0.119 0.000 0.990 363 D CA 1.594 55.529 54.000 -0.109 0.000 0.826 363 D CB -0.294 40.453 40.800 -0.088 0.000 0.971 363 D HN 0.348 nan 8.370 nan 0.000 0.453 364 A N 1.466 124.190 122.820 -0.159 0.000 1.908 364 A HA -0.048 4.214 4.320 -0.097 0.000 0.218 364 A C 2.397 179.903 177.584 -0.129 0.000 1.181 364 A CA 2.452 54.407 52.037 -0.135 0.000 0.627 364 A CB -0.766 18.145 19.000 -0.148 0.000 0.818 364 A HN 0.282 nan 8.150 nan 0.000 0.445 365 A N -0.321 122.384 122.820 -0.192 0.000 1.898 365 A HA 0.226 4.501 4.320 -0.074 0.000 0.216 365 A C 2.450 180.015 177.584 -0.032 0.000 1.181 365 A CA 1.856 53.827 52.037 -0.110 0.000 0.620 365 A CB -0.901 18.017 19.000 -0.137 0.000 0.819 365 A HN 1.070 nan 8.150 nan 0.000 0.442 366 A N -0.043 122.757 122.820 -0.033 0.000 2.067 366 A HA -0.211 4.122 4.320 0.022 0.000 0.219 366 A C 1.513 179.088 177.584 -0.016 0.000 1.158 366 A CA 0.045 52.081 52.037 -0.002 0.000 0.661 366 A CB -0.145 18.857 19.000 0.004 0.000 0.801 366 A HN 0.044 nan 8.150 nan 0.000 0.452 367 A N -0.100 122.700 122.820 -0.033 0.000 2.167 367 A HA 0.055 4.360 4.320 -0.025 0.000 0.214 367 A C 0.978 178.542 177.584 -0.033 0.000 1.151 367 A CA -0.091 51.927 52.037 -0.032 0.000 0.735 367 A CB -0.215 18.763 19.000 -0.038 0.000 0.802 367 A HN -0.067 nan 8.150 nan 0.000 0.467 368 R N 1.702 122.182 120.500 -0.035 0.000 2.345 368 R HA -0.005 4.310 4.340 -0.041 0.000 0.331 368 R C 0.471 176.736 176.300 -0.057 0.000 1.067 368 R CA -0.543 55.532 56.100 -0.041 0.000 0.962 368 R CB 0.379 30.658 30.300 -0.034 0.000 0.987 368 R HN -0.165 nan 8.270 nan 0.000 0.451 369 G N 2.011 110.773 108.800 -0.064 0.000 2.554 369 G HA2 -0.007 3.908 3.960 -0.075 0.000 0.238 369 G HA3 -0.007 3.906 3.960 -0.079 0.000 0.238 369 G C 0.752 175.556 174.900 -0.161 0.000 1.259 369 G CA -0.702 44.344 45.100 -0.089 0.000 0.843 369 G HN 0.021 nan 8.290 nan 0.000 0.582 370 M N 2.334 121.775 119.600 -0.264 0.000 2.510 370 M HA 0.059 4.271 4.480 -0.446 0.000 0.256 370 M C 1.548 177.494 176.300 -0.591 0.000 1.132 370 M CA -1.135 53.828 55.300 -0.561 0.000 1.105 370 M CB -0.937 31.086 32.600 -0.963 0.000 1.375 370 M HN 0.138 nan 8.290 nan 0.000 0.477 371 A N 0.226 122.868 122.820 -0.297 0.000 2.791 371 A HA -0.222 4.067 4.320 -0.052 0.000 0.292 371 A C 0.450 178.019 177.584 -0.026 0.000 1.487 371 A CA 0.449 52.411 52.037 -0.125 0.000 0.760 371 A CB -1.645 17.307 19.000 -0.081 0.000 1.031 371 A HN 0.065 nan 8.150 nan 0.000 0.503 372 F N 0.328 120.304 119.950 0.043 0.000 2.416 372 F HA 0.003 4.567 4.527 0.063 0.000 0.296 372 F C 1.818 177.656 175.800 0.063 0.000 1.099 372 F CA -0.535 57.495 58.000 0.051 0.000 1.427 372 F CB -0.148 38.872 39.000 0.033 0.000 1.079 372 F HN 0.204 nan 8.300 nan 0.000 0.536 373 E N 0.181 120.519 120.200 0.232 0.000 2.204 373 E HA -0.175 4.270 4.350 0.159 0.000 0.194 373 E C 2.268 178.951 176.600 0.138 0.000 0.989 373 E CA 0.566 57.060 56.400 0.156 0.000 0.824 373 E CB -0.258 29.506 29.700 0.107 0.000 0.756 373 E HN 0.384 nan 8.360 nan 0.000 0.477 374 R N 0.815 121.396 120.500 0.135 0.000 2.062 374 R HA -0.076 4.326 4.340 0.104 0.000 0.229 374 R C 2.406 178.809 176.300 0.172 0.000 1.128 374 R CA 0.793 56.967 56.100 0.124 0.000 0.960 374 R CB -0.406 29.951 30.300 0.095 0.000 0.855 374 R HN 0.132 nan 8.270 nan 0.000 0.432 375 L N 0.965 122.318 121.223 0.217 0.000 2.261 375 L HA -0.100 4.409 4.340 0.282 0.000 0.216 375 L C 1.210 178.290 176.870 0.349 0.000 1.114 375 L CA 2.069 57.086 54.840 0.295 0.000 0.777 375 L CB -0.386 41.866 42.059 0.323 0.000 0.910 375 L HN 0.264 nan 8.230 nan 0.000 0.440 376 D N -1.612 118.945 120.400 0.262 0.000 2.201 376 D HA -0.152 4.672 4.640 0.307 0.000 0.209 376 D C 2.097 178.488 176.300 0.153 0.000 0.961 376 D CA 0.556 54.695 54.000 0.231 0.000 0.861 376 D CB 0.084 40.989 40.800 0.176 0.000 0.997 376 D HN 0.323 nan 8.370 nan 0.000 0.486 377 Q N 0.182 120.056 119.800 0.123 0.000 2.170 377 Q HA -0.039 4.326 4.340 0.042 0.000 0.203 377 Q C 2.013 178.061 176.000 0.081 0.000 0.976 377 Q CA 1.109 56.956 55.803 0.073 0.000 0.858 377 Q CB -0.349 28.426 28.738 0.061 0.000 0.907 377 Q HN 0.379 nan 8.270 nan 0.000 0.433 378 L N -1.866 119.452 121.223 0.157 0.000 2.017 378 L HA -0.108 4.315 4.340 0.138 0.000 0.208 378 L C 1.828 178.860 176.870 0.271 0.000 1.073 378 L CA 0.274 55.246 54.840 0.221 0.000 0.745 378 L CB -0.442 41.806 42.059 0.315 0.000 0.894 378 L HN -0.256 nan 8.230 nan 0.000 0.432 379 A N -0.131 122.843 122.820 0.256 0.000 1.908 379 A HA -0.216 3.911 4.320 -0.321 0.000 0.218 379 A C 2.003 179.393 177.584 -0.323 0.000 1.181 379 A CA 1.230 53.160 52.037 -0.180 0.000 0.627 379 A CB -0.481 18.341 19.000 -0.297 0.000 0.818 379 A HN 0.074 nan 8.150 nan 0.000 0.445 380 M N 0.015 119.510 119.600 -0.174 0.000 2.117 380 M HA -0.118 4.159 4.480 -0.337 0.000 0.262 380 M C 1.177 177.374 176.300 -0.172 0.000 1.065 380 M CA 1.933 57.109 55.300 -0.208 0.000 1.114 380 M CB -0.441 32.099 32.600 -0.101 0.000 1.361 380 M HN 0.382 nan 8.290 nan 0.000 0.408 381 D N -1.229 119.113 120.400 -0.096 0.000 2.178 381 D HA -0.188 4.389 4.640 -0.105 0.000 0.201 381 D C 2.017 178.227 176.300 -0.150 0.000 0.980 381 D CA 1.130 55.062 54.000 -0.113 0.000 0.842 381 D CB -0.486 40.251 40.800 -0.106 0.000 0.948 381 D HN 0.485 nan 8.370 nan 0.000 0.472 382 H N 0.590 119.615 119.070 -0.074 0.000 2.326 382 H HA -0.172 4.393 4.556 0.015 0.000 0.301 382 H C 2.227 177.465 175.328 -0.150 0.000 1.081 382 H CA 0.343 56.364 56.048 -0.044 0.000 1.334 382 H CB 0.391 30.208 29.762 0.091 0.000 1.385 382 H HN -0.215 nan 8.280 nan 0.000 0.504 383 L N 0.396 121.462 121.223 -0.263 0.000 2.079 383 L HA -0.214 3.961 4.340 -0.275 0.000 0.210 383 L C 1.567 178.319 176.870 -0.196 0.000 1.081 383 L CA 1.285 55.901 54.840 -0.372 0.000 0.752 383 L CB -0.280 41.336 42.059 -0.738 0.000 0.896 383 L HN -0.012 nan 8.230 nan 0.000 0.433 384 L N -0.740 120.382 121.223 -0.168 0.000 2.270 384 L HA 0.230 4.503 4.340 -0.112 0.000 0.210 384 L C 1.393 178.220 176.870 -0.072 0.000 1.104 384 L CA 0.537 55.309 54.840 -0.114 0.000 0.804 384 L CB -0.703 41.292 42.059 -0.107 0.000 0.937 384 L HN 0.492 nan 8.230 nan 0.000 0.450 385 G N 0.511 109.272 108.800 -0.066 0.000 2.303 385 G HA2 -0.228 3.725 3.960 -0.011 0.000 0.260 385 G HA3 -0.228 3.714 3.960 -0.030 0.000 0.260 385 G C 0.287 175.154 174.900 -0.056 0.000 1.106 385 G CA -0.589 44.488 45.100 -0.038 0.000 0.900 385 G HN -0.006 nan 8.290 nan 0.000 0.495 386 A N -0.244 122.522 122.820 -0.088 0.000 2.470 386 A HA 0.397 4.684 4.320 -0.055 0.000 0.251 386 A C 1.277 178.804 177.584 -0.095 0.000 1.245 386 A CA -0.428 51.563 52.037 -0.076 0.000 0.932 386 A CB -0.007 18.953 19.000 -0.067 0.000 1.037 386 A HN 0.079 nan 8.150 nan 0.000 0.522 387 R N 0.526 120.933 120.500 -0.155 0.000 2.056 387 R HA -0.047 4.212 4.340 -0.135 0.000 0.227 387 R C 1.131 177.378 176.300 -0.089 0.000 1.149 387 R CA 0.258 56.256 56.100 -0.170 0.000 0.937 387 R CB -0.261 29.823 30.300 -0.360 0.000 0.835 387 R HN 0.273 nan 8.270 nan 0.000 0.430 388 G N 0.000 108.759 108.800 -0.068 0.000 5.446 388 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 388 G HA3 0.000 3.950 3.960 -0.017 0.000 0.244 388 G CA 0.000 45.084 45.100 -0.026 0.000 0.502 388 G HN 0.000 nan 8.290 nan 0.000 0.925