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 2c36_1_A DATA FIRST_RESID 23 DATA SEQUENCE PVLDQLTDPP GVRRVYHIQA GLPDPFQPPS LPITVYYAVL ERAcRSVLLN DATA SEQUENCE APSEAPQIVR GASEDVRKQP YNLTIAWFRM GGNcAIPITV MEYTEcSYNK DATA SEQUENCE SLGAcPIRTQ PRWNYYDSFS AVSEDNLGFL MHAPAFETAG TYLRLVKIND DATA SEQUENCE WTEITQFILE HRAKGScKYA LPLRIPPSAc LSPQAYQQGV TVDSIGMLPR DATA SEQUENCE FIPENQRTVA VYSLKIAGWH GPKAPYTSTL LPPEXXXXXX XXXXXLAPED DATA SEQUENCE PEDSALLEDP VGTVAPQIPP NWHIPSIQDA ATPYC 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 23 P HA 0.000 nan 4.420 nan 0.000 0.216 23 P C 0.000 177.310 177.300 0.017 0.000 1.155 23 P CA 0.000 63.145 63.100 0.075 0.000 0.800 23 P CB 0.000 31.752 31.700 0.087 0.000 0.726 24 V N 2.054 121.981 119.914 0.021 0.000 2.153 24 V HA 0.232 4.352 4.120 0.000 0.000 0.250 24 V C 0.161 176.281 176.094 0.044 0.000 1.334 24 V CA 0.216 62.532 62.300 0.027 0.000 1.249 24 V CB -0.309 31.527 31.823 0.023 0.000 1.371 24 V HN 0.138 nan 8.190 nan 0.000 0.498 25 L N 2.740 124.001 121.223 0.063 0.000 2.341 25 L HA 0.605 4.945 4.340 0.000 0.000 0.278 25 L C -0.322 176.732 176.870 0.306 0.000 1.005 25 L CA -0.680 54.239 54.840 0.133 0.000 0.818 25 L CB 2.103 44.176 42.059 0.024 0.000 1.259 25 L HN 0.314 nan 8.230 nan 0.000 0.418 26 D N 2.520 123.041 120.400 0.202 0.000 2.304 26 D HA 0.054 4.694 4.640 0.000 0.000 0.250 26 D C -0.199 176.069 176.300 -0.054 0.000 1.107 26 D CA -0.047 54.007 54.000 0.089 0.000 0.885 26 D CB 1.823 42.629 40.800 0.010 0.000 1.192 26 D HN 0.450 nan 8.370 nan 0.000 0.436 27 Q N 2.958 122.496 119.800 -0.438 0.000 2.369 27 Q HA 0.210 4.550 4.340 0.000 0.000 0.247 27 Q C -0.234 175.470 176.000 -0.495 0.000 1.083 27 Q CA -0.474 54.717 55.803 -1.020 0.000 0.905 27 Q CB 0.277 28.213 28.738 -1.336 0.000 1.305 27 Q HN 0.391 nan 8.270 nan 0.000 0.465 28 L N 2.640 123.633 121.223 -0.384 0.000 2.476 28 L HA 0.250 4.590 4.340 0.000 0.000 0.264 28 L C 0.749 177.509 176.870 -0.184 0.000 1.224 28 L CA -0.146 54.572 54.840 -0.204 0.000 0.821 28 L CB 0.446 42.427 42.059 -0.131 0.000 1.101 28 L HN 0.663 nan 8.230 nan 0.000 0.488 29 T N -3.311 111.174 114.554 -0.115 0.000 2.942 29 T HA 0.349 4.699 4.350 0.000 0.000 0.289 29 T C -0.486 174.177 174.700 -0.062 0.000 1.044 29 T CA -1.079 60.968 62.100 -0.089 0.000 1.023 29 T CB 1.750 70.575 68.868 -0.072 0.000 1.123 29 T HN 0.301 nan 8.240 nan 0.000 0.512 30 D N 2.586 122.955 120.400 -0.052 0.000 2.382 30 D HA 0.282 4.922 4.640 0.000 0.000 0.240 30 D C -1.666 174.616 176.300 -0.030 0.000 1.146 30 D CA -0.796 53.182 54.000 -0.036 0.000 0.897 30 D CB 0.567 41.345 40.800 -0.037 0.000 1.197 30 D HN 0.423 nan 8.370 nan 0.000 0.432 31 P HA 0.219 nan 4.420 nan 0.000 0.272 31 P C -2.626 174.663 177.300 -0.018 0.000 1.240 31 P CA -1.090 62.000 63.100 -0.016 0.000 0.791 31 P CB -0.626 31.068 31.700 -0.009 0.000 0.978 32 P HA 0.068 nan 4.420 nan 0.000 0.265 32 P C 0.957 178.248 177.300 -0.015 0.000 1.187 32 P CA 1.240 64.331 63.100 -0.016 0.000 0.766 32 P CB -0.247 31.445 31.700 -0.012 0.000 0.820 33 G N 0.840 109.630 108.800 -0.017 0.000 2.143 33 G HA2 -0.178 3.782 3.960 0.000 0.000 0.248 33 G HA3 -0.178 3.782 3.960 0.000 0.000 0.248 33 G C -0.135 174.752 174.900 -0.020 0.000 0.991 33 G CA -0.121 44.969 45.100 -0.017 0.000 0.689 33 G HN 0.544 nan 8.290 nan 0.000 0.522 34 V N 1.733 121.633 119.914 -0.024 0.000 2.444 34 V HA 0.744 4.864 4.120 0.000 0.000 0.294 34 V C 0.527 176.596 176.094 -0.041 0.000 1.022 34 V CA -0.451 61.832 62.300 -0.028 0.000 0.850 34 V CB 1.586 33.397 31.823 -0.020 0.000 0.992 34 V HN 0.700 nan 8.190 nan 0.000 0.426 35 R N 4.219 124.687 120.500 -0.053 0.000 2.892 35 R HA 0.779 5.119 4.340 0.000 0.000 0.265 35 R C -1.002 175.241 176.300 -0.095 0.000 1.025 35 R CA -1.098 54.961 56.100 -0.068 0.000 0.982 35 R CB 2.039 32.302 30.300 -0.062 0.000 1.185 35 R HN 0.399 nan 8.270 nan 0.000 0.484 36 R N 0.548 120.978 120.500 -0.117 0.000 2.720 36 R HA 0.675 5.015 4.340 0.000 0.000 0.272 36 R C -0.962 175.227 176.300 -0.185 0.000 0.991 36 R CA -1.115 54.885 56.100 -0.168 0.000 1.010 36 R CB 2.041 32.222 30.300 -0.197 0.000 1.141 36 R HN 0.457 nan 8.270 nan 0.000 0.494 37 V N 1.225 121.001 119.914 -0.230 0.000 3.120 37 V HA 0.201 4.321 4.120 0.000 0.000 0.303 37 V C -0.479 175.489 176.094 -0.211 0.000 1.238 37 V CA -0.490 61.712 62.300 -0.164 0.000 1.008 37 V CB 2.333 34.081 31.823 -0.124 0.000 1.064 37 V HN 0.766 nan 8.190 nan 0.000 0.434 38 Y N 1.755 122.037 120.300 -0.030 0.000 2.448 38 Y HA 0.288 4.838 4.550 0.000 0.000 0.289 38 Y C 1.031 176.771 175.900 -0.267 0.000 1.114 38 Y CA 0.661 58.720 58.100 -0.068 0.000 1.235 38 Y CB 0.373 38.900 38.460 0.112 0.000 1.045 38 Y HN 0.541 nan 8.280 nan 0.000 0.554 39 H N -1.633 117.478 119.070 0.068 0.000 2.974 39 H HA 0.347 4.903 4.556 0.000 0.000 0.366 39 H C 0.002 175.319 175.328 -0.018 0.000 1.155 39 H CA -0.434 55.632 56.048 0.029 0.000 1.186 39 H CB 2.243 32.038 29.762 0.055 0.000 1.799 39 H HN -0.021 nan 8.280 nan 0.000 0.541 40 I N -0.027 120.596 120.570 0.089 0.000 3.809 40 I HA -0.003 4.167 4.170 0.000 0.000 0.245 40 I C 0.185 176.374 176.117 0.120 0.000 1.119 40 I CA -0.079 61.257 61.300 0.060 0.000 1.597 40 I CB 0.281 38.281 38.000 -0.000 0.000 1.605 40 I HN 0.327 nan 8.210 nan 0.000 0.441 41 Q N 1.493 121.355 119.800 0.103 0.000 2.299 41 Q HA 0.307 4.647 4.340 0.000 0.000 0.246 41 Q C 0.788 176.866 176.000 0.130 0.000 0.935 41 Q CA 0.194 56.065 55.803 0.115 0.000 0.887 41 Q CB 1.365 30.162 28.738 0.099 0.000 1.223 41 Q HN 0.406 nan 8.270 nan 0.000 0.439 42 A N 2.408 125.299 122.820 0.118 0.000 1.855 42 A HA 0.093 4.414 4.320 0.000 0.000 0.215 42 A C 0.961 178.614 177.584 0.115 0.000 1.191 42 A CA 1.567 53.671 52.037 0.112 0.000 0.613 42 A CB -0.367 18.683 19.000 0.083 0.000 0.829 42 A HN 0.667 nan 8.150 nan 0.000 0.442 43 G N -1.780 107.084 108.800 0.107 0.000 2.537 43 G HA2 0.536 4.496 3.960 0.000 0.000 0.308 43 G HA3 0.536 4.496 3.960 0.000 0.000 0.308 43 G C -0.448 174.531 174.900 0.132 0.000 1.237 43 G CA -0.831 44.337 45.100 0.113 0.000 0.968 43 G HN 0.275 nan 8.290 nan 0.000 0.481 44 L N 1.565 122.887 121.223 0.165 0.000 2.473 44 L HA 0.245 4.585 4.340 0.000 0.000 0.268 44 L C -1.377 175.634 176.870 0.236 0.000 1.215 44 L CA -1.220 53.748 54.840 0.213 0.000 0.823 44 L CB 0.723 42.978 42.059 0.326 0.000 1.099 44 L HN 0.337 nan 8.230 nan 0.000 0.483 45 P HA 0.050 nan 4.420 nan 0.000 0.275 45 P C -1.221 176.126 177.300 0.080 0.000 1.228 45 P CA -0.385 62.798 63.100 0.137 0.000 0.786 45 P CB 0.928 32.691 31.700 0.106 0.000 0.927 46 D N 3.358 123.738 120.400 -0.033 0.000 2.380 46 D HA 0.135 4.775 4.640 0.000 0.000 0.230 46 D C -1.519 174.518 176.300 -0.439 0.000 1.154 46 D CA -2.382 51.507 54.000 -0.185 0.000 0.859 46 D CB 0.764 41.578 40.800 0.023 0.000 1.045 46 D HN 0.169 nan 8.370 nan 0.000 0.495 47 P HA 0.031 nan 4.420 nan 0.000 0.245 47 P C 0.609 177.350 177.300 -0.931 0.000 1.212 47 P CA 0.220 62.698 63.100 -1.036 0.000 0.774 47 P CB -0.111 30.533 31.700 -1.760 0.000 0.999 48 F N -0.501 119.201 119.950 -0.414 0.000 2.727 48 F HA 0.236 4.764 4.527 0.000 0.000 0.302 48 F C 1.508 177.204 175.800 -0.173 0.000 1.097 48 F CA -0.337 57.515 58.000 -0.247 0.000 1.330 48 F CB 0.002 38.896 39.000 -0.177 0.000 1.084 48 F HN -0.091 nan 8.300 nan 0.000 0.578 49 Q N 2.643 122.406 119.800 -0.063 0.000 2.304 49 Q HA 0.204 4.544 4.340 0.000 0.000 0.260 49 Q C -2.367 173.574 176.000 -0.098 0.000 0.965 49 Q CA -2.127 53.642 55.803 -0.056 0.000 0.898 49 Q CB 0.927 29.629 28.738 -0.061 0.000 1.196 49 Q HN -0.055 nan 8.270 nan 0.000 0.402 50 P HA 0.021 nan 4.420 nan 0.000 0.261 50 P C -2.386 174.836 177.300 -0.130 0.000 1.183 50 P CA -0.517 62.526 63.100 -0.094 0.000 0.761 50 P CB 0.207 31.869 31.700 -0.063 0.000 0.785 51 P HA 0.155 nan 4.420 nan 0.000 0.293 51 P C 0.051 177.207 177.300 -0.241 0.000 1.304 51 P CA -0.258 62.695 63.100 -0.245 0.000 0.767 51 P CB 0.768 32.298 31.700 -0.283 0.000 1.247 52 S N -1.447 114.033 115.700 -0.368 0.000 2.558 52 S HA 0.147 4.617 4.470 0.000 0.000 0.217 52 S C 0.500 174.996 174.600 -0.173 0.000 0.975 52 S CA 0.351 58.378 58.200 -0.288 0.000 0.912 52 S CB -0.373 62.538 63.200 -0.481 0.000 0.776 52 S HN 0.220 nan 8.310 nan 0.000 0.526 53 L N 0.932 122.035 121.223 -0.200 0.000 2.465 53 L HA 0.549 4.889 4.340 0.000 0.000 0.257 53 L C -2.717 174.091 176.870 -0.103 0.000 0.988 53 L CA -2.316 52.465 54.840 -0.099 0.000 0.827 53 L CB 0.922 42.941 42.059 -0.067 0.000 1.397 53 L HN -0.228 nan 8.230 nan 0.000 0.410 54 P HA 0.192 nan 4.420 nan 0.000 0.265 54 P C -0.448 176.803 177.300 -0.083 0.000 1.187 54 P CA 0.246 63.306 63.100 -0.066 0.000 0.766 54 P CB 0.261 31.936 31.700 -0.042 0.000 0.820 55 I N 2.484 122.995 120.570 -0.098 0.000 2.260 55 I HA 0.064 4.234 4.170 0.000 0.000 0.297 55 I C 1.304 177.358 176.117 -0.106 0.000 1.143 55 I CA -0.289 60.941 61.300 -0.117 0.000 1.271 55 I CB -0.179 37.739 38.000 -0.136 0.000 1.461 55 I HN 0.378 nan 8.210 nan 0.000 0.530 56 T N 3.284 117.787 114.554 -0.085 0.000 2.813 56 T HA 0.465 4.815 4.350 0.000 0.000 0.297 56 T C -0.102 174.500 174.700 -0.165 0.000 1.036 56 T CA -0.579 61.458 62.100 -0.105 0.000 1.044 56 T CB 1.596 70.432 68.868 -0.052 0.000 0.993 56 T HN 0.166 nan 8.240 nan 0.000 0.535 57 V N 2.659 122.398 119.914 -0.291 0.000 2.487 57 V HA 0.493 4.613 4.120 0.000 0.000 0.298 57 V C -1.157 174.579 176.094 -0.597 0.000 1.028 57 V CA -0.917 61.160 62.300 -0.372 0.000 0.860 57 V CB 0.810 32.445 31.823 -0.313 0.000 0.991 57 V HN 0.904 nan 8.190 nan 0.000 0.427 58 Y N 3.043 123.036 120.300 -0.512 0.000 2.587 58 Y HA 0.735 5.285 4.550 0.000 0.000 0.337 58 Y C -0.693 174.998 175.900 -0.349 0.000 1.065 58 Y CA -1.017 56.905 58.100 -0.296 0.000 1.126 58 Y CB 1.990 40.299 38.460 -0.252 0.000 1.279 58 Y HN 0.526 nan 8.280 nan 0.000 0.489 59 Y N 0.302 120.751 120.300 0.248 0.000 2.391 59 Y HA 0.737 5.287 4.550 0.000 0.000 0.341 59 Y C -0.352 175.696 175.900 0.246 0.000 0.965 59 Y CA -1.176 57.048 58.100 0.207 0.000 1.067 59 Y CB 1.928 40.456 38.460 0.113 0.000 1.199 59 Y HN 0.619 nan 8.280 nan 0.000 0.450 60 A N 2.347 125.377 122.820 0.350 0.000 2.371 60 A HA 0.850 5.170 4.320 0.000 0.000 0.311 60 A C -1.696 175.999 177.584 0.185 0.000 1.068 60 A CA -0.747 51.446 52.037 0.260 0.000 0.744 60 A CB 1.167 20.305 19.000 0.231 0.000 1.239 60 A HN 0.493 nan 8.150 nan 0.000 0.435 61 V N 3.088 123.068 119.914 0.110 0.000 2.407 61 V HA 0.276 4.396 4.120 0.000 0.000 0.291 61 V C -0.452 175.564 176.094 -0.130 0.000 1.018 61 V CA -0.370 61.934 62.300 0.007 0.000 0.842 61 V CB 1.296 33.106 31.823 -0.023 0.000 0.996 61 V HN 0.809 nan 8.190 nan 0.000 0.426 62 L N 4.955 126.095 121.223 -0.137 0.000 2.462 62 L HA 0.295 4.636 4.340 0.000 0.000 0.283 62 L C 1.319 178.034 176.870 -0.259 0.000 1.166 62 L CA 0.804 55.536 54.840 -0.180 0.000 0.964 62 L CB 0.032 41.923 42.059 -0.279 0.000 1.294 62 L HN 0.692 nan 8.230 nan 0.000 0.449 63 E N 3.547 123.366 120.200 -0.636 0.000 2.268 63 E HA -0.030 4.321 4.350 0.000 0.000 0.195 63 E C -0.001 176.531 176.600 -0.113 0.000 0.995 63 E CA 0.785 56.931 56.400 -0.424 0.000 0.836 63 E CB 0.208 29.520 29.700 -0.647 0.000 0.763 63 E HN 0.558 nan 8.360 nan 0.000 0.491 64 R N -0.922 119.599 120.500 0.035 0.000 2.574 64 R HA 0.406 4.746 4.340 0.000 0.000 0.288 64 R C 0.115 176.534 176.300 0.199 0.000 1.004 64 R CA -0.190 56.005 56.100 0.158 0.000 0.895 64 R CB 1.568 32.007 30.300 0.232 0.000 1.191 64 R HN -0.046 nan 8.270 nan 0.000 0.444 65 A N 1.191 124.118 122.820 0.177 0.000 1.978 65 A HA -0.133 4.187 4.320 0.000 0.000 0.220 65 A C 1.155 178.879 177.584 0.233 0.000 1.170 65 A CA 1.323 53.481 52.037 0.202 0.000 0.636 65 A CB -0.206 18.895 19.000 0.168 0.000 0.810 65 A HN 0.750 nan 8.150 nan 0.000 0.448 66 c N -0.408 118.355 118.600 0.272 0.000 2.855 66 c HA 0.327 4.897 4.570 0.000 0.000 0.279 66 c C 1.387 175.796 174.090 0.530 0.000 1.270 66 c CA -0.829 55.746 56.329 0.411 0.000 1.702 66 c CB -1.288 41.469 42.510 0.413 0.000 1.949 66 c HN 0.373 nan 8.230 nan 0.000 0.618 67 R N 1.020 121.753 120.500 0.388 0.000 2.523 67 R HA 0.555 4.895 4.340 0.000 0.000 0.229 67 R C 0.115 176.647 176.300 0.387 0.000 1.265 67 R CA 0.138 56.453 56.100 0.358 0.000 1.081 67 R CB 0.137 30.616 30.300 0.298 0.000 1.540 67 R HN 0.193 nan 8.270 nan 0.000 0.560 68 S N -0.763 115.108 115.700 0.286 0.000 2.634 68 S HA 0.565 5.035 4.470 0.000 0.000 0.296 68 S C -1.173 173.515 174.600 0.146 0.000 1.104 68 S CA -0.737 57.608 58.200 0.241 0.000 0.920 68 S CB 2.368 65.774 63.200 0.344 0.000 1.111 68 S HN 0.311 nan 8.310 nan 0.000 0.493 69 V N 2.218 122.170 119.914 0.065 0.000 2.808 69 V HA 0.701 4.821 4.120 0.000 0.000 0.308 69 V C -1.969 174.100 176.094 -0.042 0.000 1.099 69 V CA -0.765 61.579 62.300 0.074 0.000 0.920 69 V CB 1.844 33.727 31.823 0.101 0.000 1.014 69 V HN 0.738 nan 8.190 nan 0.000 0.425 70 L N 7.132 128.343 121.223 -0.020 0.000 2.319 70 L HA 0.616 4.956 4.340 0.000 0.000 0.281 70 L C -0.844 175.981 176.870 -0.074 0.000 1.005 70 L CA -0.084 54.706 54.840 -0.083 0.000 0.828 70 L CB 1.483 43.517 42.059 -0.041 0.000 1.227 70 L HN 0.644 nan 8.230 nan 0.000 0.415 71 L N 5.607 126.694 121.223 -0.226 0.000 2.328 71 L HA 0.437 4.777 4.340 0.000 0.000 0.280 71 L C -0.112 176.526 176.870 -0.387 0.000 1.111 71 L CA 0.052 54.634 54.840 -0.430 0.000 0.909 71 L CB -0.241 41.342 42.059 -0.794 0.000 1.277 71 L HN 0.725 nan 8.230 nan 0.000 0.433 72 N N 2.074 120.754 118.700 -0.033 0.000 2.357 72 N HA 0.876 5.616 4.740 0.000 0.000 0.284 72 N C -1.448 174.167 175.510 0.175 0.000 1.236 72 N CA -0.490 52.627 53.050 0.111 0.000 0.774 72 N CB 2.533 41.058 38.487 0.063 0.000 1.534 72 N HN 0.560 nan 8.380 nan 0.000 0.478 73 A N 1.605 124.466 122.820 0.068 0.000 2.597 73 A HA 0.540 4.860 4.320 0.000 0.000 0.292 73 A C -2.909 174.619 177.584 -0.094 0.000 1.057 73 A CA -0.891 50.981 52.037 -0.274 0.000 0.674 73 A CB 0.724 19.056 19.000 -1.113 0.000 1.278 73 A HN 0.428 nan 8.150 nan 0.000 0.416 74 P HA 0.241 nan 4.420 nan 0.000 0.263 74 P C -0.195 177.131 177.300 0.043 0.000 1.175 74 P CA 0.512 63.631 63.100 0.032 0.000 0.761 74 P CB 0.715 32.462 31.700 0.078 0.000 0.794 75 S N 1.168 116.905 115.700 0.062 0.000 2.566 75 S HA 0.224 4.694 4.470 0.000 0.000 0.298 75 S C 0.755 175.413 174.600 0.096 0.000 1.083 75 S CA -0.635 57.618 58.200 0.089 0.000 0.978 75 S CB 0.856 64.112 63.200 0.094 0.000 1.073 75 S HN 0.292 nan 8.310 nan 0.000 0.491 76 E N 2.164 122.458 120.200 0.156 0.000 2.478 76 E HA 0.083 4.434 4.350 0.000 0.000 0.194 76 E C 1.816 178.429 176.600 0.021 0.000 1.045 76 E CA 0.511 56.986 56.400 0.125 0.000 0.868 76 E CB -0.081 29.757 29.700 0.230 0.000 0.885 76 E HN 0.651 nan 8.360 nan 0.000 0.505 77 A N 2.446 125.318 122.820 0.087 0.000 1.883 77 A HA -0.127 4.193 4.320 0.000 0.000 0.217 77 A C -0.231 177.241 177.584 -0.186 0.000 1.186 77 A CA 1.207 53.196 52.037 -0.079 0.000 0.624 77 A CB -1.468 17.590 19.000 0.097 0.000 0.822 77 A HN 0.146 nan 8.150 nan 0.000 0.444 78 P HA -0.181 nan 4.420 nan 0.000 0.216 78 P C 1.553 178.779 177.300 -0.123 0.000 1.150 78 P CA 1.673 64.715 63.100 -0.098 0.000 0.843 78 P CB 0.009 31.683 31.700 -0.042 0.000 0.787 79 Q N -0.790 118.936 119.800 -0.122 0.000 2.297 79 Q HA -0.060 4.281 4.340 0.000 0.000 0.204 79 Q C 1.862 177.743 176.000 -0.198 0.000 0.962 79 Q CA 1.065 56.794 55.803 -0.123 0.000 0.879 79 Q CB -0.957 27.732 28.738 -0.082 0.000 0.947 79 Q HN 0.130 nan 8.270 nan 0.000 0.462 80 I N -0.517 119.849 120.570 -0.339 0.000 2.252 80 I HA -0.200 3.970 4.170 0.000 0.000 0.245 80 I C 1.983 177.929 176.117 -0.286 0.000 1.102 80 I CA 0.807 61.832 61.300 -0.458 0.000 1.385 80 I CB -1.056 36.410 38.000 -0.890 0.000 1.064 80 I HN 0.067 nan 8.210 nan 0.000 0.414 81 V N 0.998 120.748 119.914 -0.274 0.000 2.283 81 V HA -0.193 3.927 4.120 0.000 0.000 0.243 81 V C 2.630 178.735 176.094 0.017 0.000 1.039 81 V CA 1.468 63.685 62.300 -0.137 0.000 1.016 81 V CB -0.689 30.942 31.823 -0.321 0.000 0.650 81 V HN 0.338 nan 8.190 nan 0.000 0.449 82 R N 0.371 120.844 120.500 -0.046 0.000 2.127 82 R HA -0.105 4.235 4.340 0.000 0.000 0.238 82 R C 1.923 178.202 176.300 -0.035 0.000 1.134 82 R CA 1.460 57.547 56.100 -0.022 0.000 0.975 82 R CB -0.477 29.802 30.300 -0.035 0.000 0.865 82 R HN 0.571 nan 8.270 nan 0.000 0.447 83 G N -0.285 108.473 108.800 -0.069 0.000 3.502 83 G HA2 0.359 4.319 3.960 0.000 0.000 0.267 83 G HA3 0.359 4.319 3.960 0.000 0.000 0.267 83 G C -0.005 174.828 174.900 -0.112 0.000 1.090 83 G CA -0.096 44.955 45.100 -0.082 0.000 0.795 83 G HN 0.280 nan 8.290 nan 0.000 0.535 84 A N 0.884 123.620 122.820 -0.139 0.000 2.425 84 A HA 0.586 4.906 4.320 0.000 0.000 0.242 84 A C 1.102 178.552 177.584 -0.223 0.000 1.077 84 A CA 0.294 52.189 52.037 -0.236 0.000 0.781 84 A CB 0.329 19.046 19.000 -0.472 0.000 1.020 84 A HN 0.886 nan 8.150 nan 0.000 0.494 85 S N 0.750 116.326 115.700 -0.207 0.000 2.600 85 S HA 0.174 4.644 4.470 0.000 0.000 0.265 85 S C 0.754 175.248 174.600 -0.177 0.000 1.325 85 S CA 0.362 58.469 58.200 -0.153 0.000 1.002 85 S CB 0.742 63.873 63.200 -0.114 0.000 0.921 85 S HN 0.682 nan 8.310 nan 0.000 0.554 86 E N 0.712 120.841 120.200 -0.118 0.000 2.118 86 E HA -0.111 4.239 4.350 0.000 0.000 0.195 86 E C 1.353 177.893 176.600 -0.100 0.000 0.992 86 E CA 1.662 58.003 56.400 -0.099 0.000 0.804 86 E CB -0.244 29.420 29.700 -0.061 0.000 0.741 86 E HN 0.698 nan 8.360 nan 0.000 0.458 87 D N -0.782 119.564 120.400 -0.090 0.000 2.097 87 D HA -0.122 4.519 4.640 0.000 0.000 0.195 87 D C 1.928 178.171 176.300 -0.096 0.000 0.989 87 D CA 0.973 54.930 54.000 -0.072 0.000 0.827 87 D CB -0.209 40.559 40.800 -0.053 0.000 0.966 87 D HN 0.081 nan 8.370 nan 0.000 0.456 88 V N 1.131 120.947 119.914 -0.162 0.000 2.427 88 V HA -0.169 3.951 4.120 0.000 0.000 0.248 88 V C 2.315 178.197 176.094 -0.354 0.000 1.051 88 V CA 1.303 63.469 62.300 -0.223 0.000 1.048 88 V CB -0.369 31.281 31.823 -0.289 0.000 0.666 88 V HN 0.147 nan 8.190 nan 0.000 0.456 89 R N 0.125 120.366 120.500 -0.431 0.000 2.237 89 R HA -0.109 4.231 4.340 0.000 0.000 0.219 89 R C 2.206 178.498 176.300 -0.014 0.000 1.080 89 R CA 0.810 56.701 56.100 -0.347 0.000 0.995 89 R CB -0.264 29.901 30.300 -0.225 0.000 0.875 89 R HN 0.518 nan 8.270 nan 0.000 0.462 90 K N 0.435 120.823 120.400 -0.019 0.000 2.209 90 K HA -0.148 4.172 4.320 0.000 0.000 0.204 90 K C 0.863 177.513 176.600 0.084 0.000 1.048 90 K CA 0.814 57.121 56.287 0.033 0.000 0.940 90 K CB 0.065 32.571 32.500 0.011 0.000 0.729 90 K HN -0.078 nan 8.250 nan 0.000 0.451 91 Q N 1.153 121.025 119.800 0.121 0.000 2.431 91 Q HA 0.201 4.541 4.340 0.000 0.000 0.249 91 Q C -2.691 173.484 176.000 0.292 0.000 1.025 91 Q CA -2.829 53.072 55.803 0.164 0.000 0.835 91 Q CB 1.238 30.055 28.738 0.132 0.000 1.207 91 Q HN -0.186 nan 8.270 nan 0.000 0.490 92 P HA -0.057 nan 4.420 nan 0.000 0.264 92 P C -1.224 176.143 177.300 0.110 0.000 1.179 92 P CA 0.345 63.526 63.100 0.135 0.000 0.763 92 P CB 0.007 31.721 31.700 0.023 0.000 0.806 93 Y N 0.628 120.872 120.300 -0.093 0.000 2.354 93 Y HA 0.539 5.089 4.550 0.000 0.000 0.322 93 Y C 0.156 176.041 175.900 -0.026 0.000 1.253 93 Y CA -1.205 56.852 58.100 -0.072 0.000 1.272 93 Y CB 0.613 38.919 38.460 -0.256 0.000 1.255 93 Y HN 0.180 nan 8.280 nan 0.000 0.500 94 N N 1.819 120.618 118.700 0.166 0.000 2.498 94 N HA 0.417 5.157 4.740 0.000 0.000 0.287 94 N C -1.608 174.062 175.510 0.266 0.000 1.097 94 N CA -0.517 52.614 53.050 0.135 0.000 0.973 94 N CB 1.901 40.475 38.487 0.144 0.000 1.153 94 N HN 0.761 nan 8.380 nan 0.000 0.472 95 L N 0.746 122.106 121.223 0.228 0.000 2.381 95 L HA 0.625 4.965 4.340 0.000 0.000 0.268 95 L C -0.783 176.278 176.870 0.317 0.000 0.997 95 L CA -0.152 54.853 54.840 0.275 0.000 0.818 95 L CB 2.180 44.349 42.059 0.185 0.000 1.310 95 L HN 0.429 nan 8.230 nan 0.000 0.416 96 T N 5.748 120.449 114.554 0.244 0.000 2.928 96 T HA 0.620 4.970 4.350 0.000 0.000 0.296 96 T C -0.681 174.114 174.700 0.160 0.000 1.000 96 T CA -0.111 62.110 62.100 0.202 0.000 0.989 96 T CB 0.960 69.904 68.868 0.128 0.000 1.005 96 T HN 0.446 nan 8.240 nan 0.000 0.442 97 I N 2.783 123.457 120.570 0.173 0.000 2.389 97 I HA 0.729 4.899 4.170 0.000 0.000 0.288 97 I C -0.095 176.020 176.117 -0.003 0.000 0.999 97 I CA -0.790 60.563 61.300 0.088 0.000 1.129 97 I CB 1.489 39.596 38.000 0.178 0.000 1.288 97 I HN 0.701 nan 8.210 nan 0.000 0.444 98 A N 5.993 128.729 122.820 -0.141 0.000 2.422 98 A HA 0.764 5.085 4.320 0.000 0.000 0.302 98 A C -1.991 175.302 177.584 -0.486 0.000 1.041 98 A CA -0.399 51.466 52.037 -0.287 0.000 0.708 98 A CB 0.904 19.730 19.000 -0.290 0.000 1.257 98 A HN 0.667 nan 8.150 nan 0.000 0.414 99 W N 1.077 122.040 121.300 -0.562 0.000 2.573 99 W HA 0.736 5.396 4.660 0.000 0.000 0.326 99 W C -1.002 175.098 176.519 -0.698 0.000 1.049 99 W CA -0.177 56.866 57.345 -0.504 0.000 1.220 99 W CB 1.597 30.681 29.460 -0.626 0.000 1.373 99 W HN 0.508 nan 8.180 nan 0.000 0.507 100 F N 1.691 121.618 119.950 -0.039 0.000 2.563 100 F HA 0.508 5.035 4.527 0.000 0.000 0.316 100 F C 0.155 175.898 175.800 -0.094 0.000 1.076 100 F CA -1.426 56.532 58.000 -0.071 0.000 0.921 100 F CB 1.675 40.589 39.000 -0.142 0.000 1.209 100 F HN 0.038 nan 8.300 nan 0.000 0.462 101 R N 2.763 123.285 120.500 0.037 0.000 2.229 101 R HA 0.516 4.856 4.340 0.000 0.000 0.328 101 R C -1.046 175.206 176.300 -0.079 0.000 1.009 101 R CA -0.335 55.635 56.100 -0.217 0.000 0.864 101 R CB 0.405 30.619 30.300 -0.144 0.000 1.085 101 R HN 0.487 nan 8.270 nan 0.000 0.453 102 M N 2.969 122.481 119.600 -0.148 0.000 2.277 102 M HA 0.440 4.920 4.480 0.000 0.000 0.350 102 M C 0.678 176.960 176.300 -0.031 0.000 1.180 102 M CA -0.489 54.777 55.300 -0.057 0.000 1.103 102 M CB 1.149 33.703 32.600 -0.077 0.000 1.577 102 M HN 0.813 nan 8.290 nan 0.000 0.459 103 G N 0.587 109.407 108.800 0.034 0.000 3.217 103 G HA2 0.654 4.614 3.960 0.000 0.000 0.213 103 G HA3 0.654 4.614 3.960 0.000 0.000 0.213 103 G C -0.504 174.426 174.900 0.050 0.000 1.294 103 G CA -0.715 44.403 45.100 0.031 0.000 0.987 103 G HN 0.823 nan 8.290 nan 0.000 0.584 104 G N -0.232 108.591 108.800 0.038 0.000 2.439 104 G HA2 0.346 4.306 3.960 0.000 0.000 0.298 104 G HA3 0.346 4.306 3.960 0.000 0.000 0.298 104 G C 0.410 175.331 174.900 0.035 0.000 1.044 104 G CA 0.492 45.611 45.100 0.032 0.000 1.168 104 G HN 1.065 nan 8.290 nan 0.000 0.433 105 N N -0.500 118.233 118.700 0.055 0.000 2.740 105 N HA -0.230 4.510 4.740 0.000 0.000 0.248 105 N C -0.007 175.493 175.510 -0.015 0.000 1.062 105 N CA 1.296 54.345 53.050 -0.001 0.000 0.704 105 N CB -1.602 36.836 38.487 -0.081 0.000 0.968 105 N HN 1.109 nan 8.380 nan 0.000 0.547 106 c N -2.949 115.785 118.600 0.224 0.000 3.306 106 c HA 0.952 5.522 4.570 0.000 0.000 0.335 106 c C -0.876 173.466 174.090 0.419 0.000 1.382 106 c CA -0.595 55.927 56.329 0.321 0.000 1.254 106 c CB 1.424 44.026 42.510 0.153 0.000 1.555 106 c HN 0.828 nan 8.230 nan 0.000 0.463 107 A N 1.025 124.114 122.820 0.449 0.000 2.459 107 A HA 0.806 5.126 4.320 0.000 0.000 0.296 107 A C -1.185 176.662 177.584 0.438 0.000 1.039 107 A CA -0.404 51.815 52.037 0.304 0.000 0.698 107 A CB 0.764 19.729 19.000 -0.058 0.000 1.261 107 A HN 0.982 nan 8.150 nan 0.000 0.405 108 I N 3.334 124.112 120.570 0.346 0.000 2.304 108 I HA 0.293 4.463 4.170 0.000 0.000 0.291 108 I C -2.311 174.022 176.117 0.360 0.000 1.018 108 I CA -2.002 59.505 61.300 0.344 0.000 1.260 108 I CB 1.782 39.931 38.000 0.249 0.000 1.390 108 I HN 0.337 nan 8.210 nan 0.000 0.475 109 P HA 0.172 nan 4.420 nan 0.000 0.266 109 P C 0.290 177.579 177.300 -0.018 0.000 1.215 109 P CA 0.313 63.398 63.100 -0.024 0.000 0.763 109 P CB 0.847 32.560 31.700 0.022 0.000 0.806 110 I N 0.684 121.150 120.570 -0.173 0.000 2.899 110 I HA 0.067 4.237 4.170 0.000 0.000 0.257 110 I C 1.019 176.964 176.117 -0.287 0.000 1.115 110 I CA 1.015 62.252 61.300 -0.105 0.000 1.451 110 I CB 0.229 38.021 38.000 -0.347 0.000 1.251 110 I HN 0.306 nan 8.210 nan 0.000 0.456 111 T N 0.692 114.938 114.554 -0.514 0.000 2.916 111 T HA 0.635 4.985 4.350 0.000 0.000 0.305 111 T C -1.416 172.999 174.700 -0.475 0.000 1.119 111 T CA -0.436 61.196 62.100 -0.780 0.000 1.008 111 T CB 1.705 69.654 68.868 -1.531 0.000 1.129 111 T HN -0.187 nan 8.240 nan 0.000 0.480 112 V N 5.351 125.016 119.914 -0.415 0.000 2.623 112 V HA 0.561 4.681 4.120 0.000 0.000 0.304 112 V C -0.621 175.352 176.094 -0.202 0.000 1.054 112 V CA -0.711 61.437 62.300 -0.254 0.000 0.882 112 V CB 1.833 33.532 31.823 -0.207 0.000 1.002 112 V HN 0.881 nan 8.190 nan 0.000 0.424 113 M N 3.973 123.505 119.600 -0.112 0.000 2.321 113 M HA 0.604 5.084 4.480 0.000 0.000 0.315 113 M C -0.664 175.549 176.300 -0.145 0.000 1.052 113 M CA -0.406 54.800 55.300 -0.157 0.000 0.936 113 M CB 2.436 35.011 32.600 -0.042 0.000 1.639 113 M HN 0.597 nan 8.290 nan 0.000 0.433 114 E N 1.681 121.672 120.200 -0.348 0.000 2.277 114 E HA 0.663 5.013 4.350 0.000 0.000 0.266 114 E C -1.870 174.453 176.600 -0.462 0.000 0.901 114 E CA -0.667 55.615 56.400 -0.197 0.000 0.782 114 E CB 2.451 32.096 29.700 -0.092 0.000 1.228 114 E HN 0.431 nan 8.360 nan 0.000 0.424 115 Y N -0.399 119.880 120.300 -0.034 0.000 2.504 115 Y HA 0.549 5.099 4.550 0.000 0.000 0.344 115 Y C 0.001 175.843 175.900 -0.095 0.000 1.023 115 Y CA -0.802 57.253 58.100 -0.074 0.000 1.020 115 Y CB 2.419 40.827 38.460 -0.087 0.000 1.282 115 Y HN 0.413 nan 8.280 nan 0.000 0.454 116 T N 0.240 114.805 114.554 0.018 0.000 2.816 116 T HA 0.417 4.768 4.350 0.000 0.000 0.299 116 T C -0.871 173.776 174.700 -0.089 0.000 1.230 116 T CA -0.596 61.481 62.100 -0.038 0.000 1.007 116 T CB 1.078 69.949 68.868 0.006 0.000 1.289 116 T HN 0.768 nan 8.240 nan 0.000 0.508 117 E N 0.117 120.267 120.200 -0.083 0.000 2.440 117 E HA -0.175 4.175 4.350 0.000 0.000 0.246 117 E C -0.663 175.825 176.600 -0.187 0.000 1.165 117 E CA 0.142 56.490 56.400 -0.087 0.000 0.726 117 E CB -1.929 27.749 29.700 -0.037 0.000 1.271 117 E HN 0.541 nan 8.360 nan 0.000 0.397 118 c N 0.950 119.305 118.600 -0.408 0.000 2.514 118 c HA 0.336 4.906 4.570 0.000 0.000 0.392 118 c C 1.152 174.950 174.090 -0.487 0.000 1.294 118 c CA -0.442 55.495 56.329 -0.653 0.000 1.957 118 c CB 0.795 42.369 42.510 -1.560 0.000 2.541 118 c HN 0.452 nan 8.230 nan 0.000 0.569 119 S N 1.729 117.297 115.700 -0.219 0.000 2.537 119 S HA 0.257 4.727 4.470 0.000 0.000 0.275 119 S C 0.373 175.020 174.600 0.077 0.000 1.272 119 S CA -0.373 57.814 58.200 -0.022 0.000 1.050 119 S CB 0.245 63.453 63.200 0.014 0.000 0.961 119 S HN 0.679 nan 8.310 nan 0.000 0.496 120 Y N 3.410 123.818 120.300 0.180 0.000 2.680 120 Y HA 0.078 4.628 4.550 0.000 0.000 0.303 120 Y C 2.081 178.023 175.900 0.070 0.000 1.166 120 Y CA 0.497 58.687 58.100 0.150 0.000 1.344 120 Y CB 0.037 38.545 38.460 0.079 0.000 1.002 120 Y HN 0.638 nan 8.280 nan 0.000 0.537 121 N N -0.235 118.568 118.700 0.172 0.000 2.280 121 N HA 0.035 4.776 4.740 0.000 0.000 0.192 121 N C 0.003 175.551 175.510 0.063 0.000 1.109 121 N CA 0.380 53.489 53.050 0.099 0.000 0.855 121 N CB 0.422 38.954 38.487 0.075 0.000 0.974 121 N HN 0.316 nan 8.380 nan 0.000 0.482 122 K N 0.266 120.701 120.400 0.058 0.000 2.280 122 K HA 0.375 4.695 4.320 0.000 0.000 0.234 122 K C 0.137 176.757 176.600 0.032 0.000 1.028 122 K CA -0.613 55.693 56.287 0.032 0.000 0.882 122 K CB 1.361 33.868 32.500 0.011 0.000 1.194 122 K HN -0.213 nan 8.250 nan 0.000 0.458 123 S N 0.979 116.687 115.700 0.015 0.000 2.559 123 S HA -0.066 4.404 4.470 0.000 0.000 0.282 123 S C 0.066 174.668 174.600 0.004 0.000 1.336 123 S CA -0.421 57.782 58.200 0.005 0.000 1.037 123 S CB 0.086 63.285 63.200 -0.002 0.000 0.853 123 S HN 0.366 nan 8.310 nan 0.000 0.523 124 L N 3.104 124.320 121.223 -0.012 0.000 2.660 124 L HA 0.318 4.659 4.340 0.000 0.000 0.272 124 L C 1.296 178.096 176.870 -0.117 0.000 1.194 124 L CA 1.630 56.455 54.840 -0.026 0.000 0.945 124 L CB -0.872 41.153 42.059 -0.058 0.000 1.212 124 L HN 0.931 nan 8.230 nan 0.000 0.490 125 G N 3.305 111.985 108.800 -0.199 0.000 2.148 125 G HA2 -0.231 3.729 3.960 0.000 0.000 0.254 125 G HA3 -0.231 3.729 3.960 0.000 0.000 0.254 125 G C 0.492 175.294 174.900 -0.164 0.000 0.981 125 G CA 0.190 44.992 45.100 -0.495 0.000 0.670 125 G HN 1.338 nan 8.290 nan 0.000 0.528 126 A N -0.040 122.732 122.820 -0.081 0.000 3.091 126 A HA 0.594 4.914 4.320 0.000 0.000 0.264 126 A C 0.798 178.360 177.584 -0.036 0.000 1.673 126 A CA 0.557 52.581 52.037 -0.023 0.000 1.362 126 A CB -0.546 18.446 19.000 -0.014 0.000 1.137 126 A HN 0.863 nan 8.150 nan 0.000 0.617 127 c N 0.961 119.556 118.600 -0.008 0.000 2.454 127 c HA 0.538 5.108 4.570 0.000 0.000 0.336 127 c C -1.188 172.896 174.090 -0.010 0.000 1.189 127 c CA -0.933 55.373 56.329 -0.039 0.000 1.877 127 c CB 1.672 44.170 42.510 -0.021 0.000 2.348 127 c HN 0.602 nan 8.230 nan 0.000 0.508 128 P HA 0.106 nan 4.420 nan 0.000 0.222 128 P C -0.205 177.070 177.300 -0.041 0.000 1.153 128 P CA 1.189 64.270 63.100 -0.032 0.000 0.798 128 P CB 0.180 31.859 31.700 -0.035 0.000 0.796 129 I N -0.202 120.339 120.570 -0.049 0.000 2.439 129 I HA 0.339 4.509 4.170 0.000 0.000 0.285 129 I C 0.036 176.099 176.117 -0.089 0.000 1.021 129 I CA -0.667 60.586 61.300 -0.078 0.000 1.091 129 I CB 2.056 39.997 38.000 -0.099 0.000 1.242 129 I HN -0.284 nan 8.210 nan 0.000 0.439 130 R N 2.820 123.237 120.500 -0.138 0.000 2.795 130 R HA 0.609 4.949 4.340 0.000 0.000 0.275 130 R C -0.539 175.601 176.300 -0.267 0.000 0.981 130 R CA -0.955 54.993 56.100 -0.253 0.000 0.917 130 R CB 2.162 32.297 30.300 -0.275 0.000 1.202 130 R HN 0.612 nan 8.270 nan 0.000 0.469 131 T N -0.591 113.765 114.554 -0.329 0.000 2.868 131 T HA 0.153 4.503 4.350 0.000 0.000 0.292 131 T C 0.182 174.714 174.700 -0.280 0.000 1.028 131 T CA -0.888 61.042 62.100 -0.283 0.000 1.059 131 T CB 0.722 69.435 68.868 -0.259 0.000 0.991 131 T HN 0.373 nan 8.240 nan 0.000 0.531 132 Q N 1.918 121.548 119.800 -0.284 0.000 2.330 132 Q HA 0.255 4.595 4.340 0.000 0.000 0.279 132 Q C -2.404 173.498 176.000 -0.164 0.000 1.024 132 Q CA -1.058 54.611 55.803 -0.225 0.000 0.900 132 Q CB -0.448 28.122 28.738 -0.278 0.000 1.221 132 Q HN 0.461 nan 8.270 nan 0.000 0.396 133 P HA -0.083 nan 4.420 nan 0.000 0.261 133 P C -0.747 176.549 177.300 -0.007 0.000 1.183 133 P CA 0.364 63.445 63.100 -0.032 0.000 0.761 133 P CB 0.592 32.401 31.700 0.182 0.000 0.785 134 R N 3.104 123.511 120.500 -0.156 0.000 2.349 134 R HA 0.408 4.748 4.340 0.000 0.000 0.299 134 R C -0.702 175.447 176.300 -0.251 0.000 1.027 134 R CA -0.142 55.885 56.100 -0.121 0.000 0.958 134 R CB 0.640 30.850 30.300 -0.150 0.000 1.047 134 R HN 0.572 nan 8.270 nan 0.000 0.468 135 W N 0.878 122.136 121.300 -0.070 0.000 3.032 135 W HA 0.367 5.027 4.660 0.000 0.000 0.335 135 W C -0.034 176.424 176.519 -0.103 0.000 1.154 135 W CA -0.488 56.826 57.345 -0.051 0.000 1.204 135 W CB 1.688 31.129 29.460 -0.032 0.000 1.416 135 W HN 0.301 nan 8.180 nan 0.000 0.521 136 N N 1.089 119.880 118.700 0.151 0.000 2.260 136 N HA 0.298 5.038 4.740 0.000 0.000 0.293 136 N C -0.225 175.319 175.510 0.057 0.000 1.058 136 N CA -0.628 52.304 53.050 -0.196 0.000 0.824 136 N CB 1.547 39.727 38.487 -0.512 0.000 1.551 136 N HN 0.703 nan 8.380 nan 0.000 0.475 137 Y N -0.470 120.019 120.300 0.315 0.000 3.299 137 Y HA -0.426 4.124 4.550 0.000 0.000 0.448 137 Y C 0.544 176.596 175.900 0.252 0.000 1.224 137 Y CA 1.315 59.586 58.100 0.286 0.000 2.431 137 Y CB -1.202 37.445 38.460 0.312 0.000 0.866 137 Y HN 0.565 nan 8.280 nan 0.000 0.499 138 Y N 1.121 121.607 120.300 0.309 0.000 2.444 138 Y HA 0.062 4.612 4.550 0.000 0.000 0.249 138 Y C 1.951 177.553 175.900 -0.496 0.000 1.134 138 Y CA 0.306 58.374 58.100 -0.053 0.000 1.261 138 Y CB 0.058 38.684 38.460 0.277 0.000 1.143 138 Y HN 0.422 nan 8.280 nan 0.000 0.523 139 D N -1.456 118.837 120.400 -0.178 0.000 2.263 139 D HA -0.124 4.516 4.640 0.000 0.000 0.208 139 D C 1.456 177.456 176.300 -0.500 0.000 0.971 139 D CA 1.062 54.622 54.000 -0.734 0.000 0.867 139 D CB -0.090 40.318 40.800 -0.652 0.000 0.929 139 D HN 0.159 nan 8.370 nan 0.000 0.492 140 S N -0.489 115.086 115.700 -0.208 0.000 2.527 140 S HA 0.057 4.527 4.470 0.000 0.000 0.222 140 S C 0.871 175.502 174.600 0.053 0.000 0.985 140 S CA 0.157 58.342 58.200 -0.026 0.000 0.921 140 S CB -0.202 63.066 63.200 0.114 0.000 0.772 140 S HN 0.578 nan 8.310 nan 0.000 0.529 141 F N -1.094 118.785 119.950 -0.119 0.000 2.960 141 F HA 0.578 5.105 4.527 0.000 0.000 0.345 141 F C -0.082 175.655 175.800 -0.105 0.000 1.147 141 F CA -0.754 57.186 58.000 -0.100 0.000 1.099 141 F CB 0.146 39.085 39.000 -0.101 0.000 1.219 141 F HN -0.169 nan 8.300 nan 0.000 0.525 142 S N 0.866 116.198 115.700 -0.613 0.000 2.632 142 S HA 0.969 5.439 4.470 0.000 0.000 0.289 142 S C -0.617 173.623 174.600 -0.601 0.000 1.115 142 S CA -0.359 57.446 58.200 -0.658 0.000 0.889 142 S CB 1.897 64.670 63.200 -0.712 0.000 1.116 142 S HN 0.603 nan 8.310 nan 0.000 0.486 143 A N 0.617 123.122 122.820 -0.525 0.000 2.586 143 A HA 0.788 5.108 4.320 0.000 0.000 0.290 143 A C -0.839 176.588 177.584 -0.262 0.000 1.086 143 A CA -0.707 51.197 52.037 -0.221 0.000 0.665 143 A CB 0.428 19.344 19.000 -0.141 0.000 1.279 143 A HN 1.320 nan 8.150 nan 0.000 0.423 144 V N -0.234 119.660 119.914 -0.032 0.000 2.837 144 V HA 0.803 4.923 4.120 0.000 0.000 0.310 144 V C 0.615 176.682 176.094 -0.045 0.000 1.059 144 V CA 0.061 62.319 62.300 -0.071 0.000 1.004 144 V CB 1.067 32.935 31.823 0.075 0.000 1.045 144 V HN 1.682 nan 8.190 nan 0.000 0.465 145 S N 1.559 117.235 115.700 -0.040 0.000 2.608 145 S HA 0.240 4.711 4.470 0.000 0.000 0.261 145 S C 0.779 175.399 174.600 0.033 0.000 1.314 145 S CA 0.152 58.346 58.200 -0.010 0.000 0.992 145 S CB 0.526 63.723 63.200 -0.006 0.000 0.935 145 S HN 0.832 nan 8.310 nan 0.000 0.564 146 E N 0.938 121.157 120.200 0.031 0.000 2.110 146 E HA -0.185 4.165 4.350 0.000 0.000 0.193 146 E C 1.185 177.812 176.600 0.045 0.000 0.988 146 E CA 1.416 57.839 56.400 0.038 0.000 0.804 146 E CB -0.307 29.410 29.700 0.030 0.000 0.745 146 E HN 0.898 nan 8.360 nan 0.000 0.458 147 D N 0.014 120.441 120.400 0.045 0.000 2.363 147 D HA -0.108 4.532 4.640 0.000 0.000 0.226 147 D C -0.112 176.226 176.300 0.063 0.000 1.020 147 D CA 0.375 54.403 54.000 0.047 0.000 0.892 147 D CB -0.446 40.380 40.800 0.043 0.000 0.900 147 D HN 0.157 nan 8.370 nan 0.000 0.531 148 N N -1.735 117.017 118.700 0.086 0.000 2.909 148 N HA -0.166 4.574 4.740 0.000 0.000 0.242 148 N C -0.000 175.618 175.510 0.181 0.000 0.975 148 N CA 0.742 53.868 53.050 0.127 0.000 0.921 148 N CB -0.896 37.654 38.487 0.104 0.000 1.112 148 N HN 0.140 nan 8.380 nan 0.000 0.581 149 L N -0.668 120.660 121.223 0.175 0.000 2.858 149 L HA 0.453 4.793 4.340 0.000 0.000 0.251 149 L C 1.258 178.337 176.870 0.348 0.000 1.149 149 L CA 0.702 55.680 54.840 0.230 0.000 0.955 149 L CB 0.273 42.416 42.059 0.141 0.000 1.289 149 L HN 0.250 nan 8.230 nan 0.000 0.542 150 G N -1.711 107.235 108.800 0.243 0.000 2.473 150 G HA2 0.440 4.400 3.960 0.000 0.000 0.321 150 G HA3 0.440 4.400 3.960 0.000 0.000 0.321 150 G C -1.699 173.117 174.900 -0.139 0.000 1.200 150 G CA -0.306 44.867 45.100 0.122 0.000 0.963 150 G HN -0.127 nan 8.290 nan 0.000 0.483 151 F N 1.359 120.827 119.950 -0.805 0.000 2.449 151 F HA 0.644 5.171 4.527 0.000 0.000 0.342 151 F C -0.816 174.604 175.800 -0.634 0.000 1.127 151 F CA -1.120 56.237 58.000 -1.072 0.000 0.975 151 F CB 1.911 39.654 39.000 -2.097 0.000 1.146 151 F HN 0.350 nan 8.300 nan 0.000 0.444 152 L N 7.191 127.941 121.223 -0.788 0.000 2.313 152 L HA 0.648 4.988 4.340 0.000 0.000 0.283 152 L C -1.353 175.096 176.870 -0.702 0.000 1.013 152 L CA -0.395 54.102 54.840 -0.573 0.000 0.816 152 L CB 1.388 43.191 42.059 -0.427 0.000 1.236 152 L HN 0.657 nan 8.230 nan 0.000 0.419 153 M N 4.457 123.775 119.600 -0.470 0.000 2.465 153 M HA 0.471 4.951 4.480 0.000 0.000 0.316 153 M C -1.292 174.864 176.300 -0.240 0.000 1.121 153 M CA -0.648 54.500 55.300 -0.253 0.000 0.934 153 M CB 1.996 34.673 32.600 0.130 0.000 1.692 153 M HN 0.459 nan 8.290 nan 0.000 0.444 154 H N 1.503 120.650 119.070 0.130 0.000 2.539 154 H HA 0.427 4.983 4.556 0.000 0.000 0.332 154 H C 0.141 175.399 175.328 -0.116 0.000 1.031 154 H CA -0.350 55.697 56.048 -0.001 0.000 1.206 154 H CB 1.701 31.344 29.762 -0.199 0.000 1.446 154 H HN 1.008 nan 8.280 nan 0.000 0.496 155 A N 3.888 126.755 122.820 0.078 0.000 2.511 155 A HA -0.150 4.170 4.320 0.000 0.000 0.297 155 A C -2.146 175.404 177.584 -0.057 0.000 1.476 155 A CA -0.133 51.913 52.037 0.014 0.000 0.757 155 A CB -1.744 17.131 19.000 -0.208 0.000 1.072 155 A HN 0.419 nan 8.150 nan 0.000 0.413 156 P HA 0.378 nan 4.420 nan 0.000 0.271 156 P C 0.473 177.801 177.300 0.046 0.000 1.216 156 P CA 0.711 63.787 63.100 -0.040 0.000 0.771 156 P CB 0.696 32.562 31.700 0.277 0.000 0.864 157 A N 3.515 126.224 122.820 -0.185 0.000 2.587 157 A HA -0.119 4.201 4.320 0.000 0.000 0.233 157 A C 1.114 178.738 177.584 0.067 0.000 1.049 157 A CA -0.134 51.868 52.037 -0.059 0.000 0.754 157 A CB -0.797 18.107 19.000 -0.161 0.000 0.977 157 A HN 0.611 nan 8.150 nan 0.000 0.509 158 F N 1.290 121.157 119.950 -0.138 0.000 2.147 158 F HA -0.207 4.320 4.527 0.000 0.000 0.301 158 F C 1.767 177.328 175.800 -0.398 0.000 1.084 158 F CA 2.612 60.382 58.000 -0.384 0.000 1.268 158 F CB -0.168 38.721 39.000 -0.185 0.000 1.009 158 F HN 0.760 nan 8.300 nan 0.000 0.486 159 E N -0.898 119.209 120.200 -0.155 0.000 2.478 159 E HA -0.092 4.258 4.350 0.000 0.000 0.198 159 E C 2.088 178.647 176.600 -0.069 0.000 1.046 159 E CA 1.132 57.441 56.400 -0.151 0.000 0.870 159 E CB -0.602 29.076 29.700 -0.037 0.000 0.818 159 E HN 0.534 nan 8.360 nan 0.000 0.527 160 T N -1.721 112.848 114.554 0.025 0.000 3.035 160 T HA 0.112 4.462 4.350 0.000 0.000 0.268 160 T C 1.131 176.048 174.700 0.363 0.000 1.109 160 T CA 0.269 62.569 62.100 0.333 0.000 1.119 160 T CB -0.197 68.995 68.868 0.540 0.000 0.900 160 T HN 0.138 nan 8.240 nan 0.000 0.503 161 A N 0.900 123.749 122.820 0.049 0.000 2.565 161 A HA 0.569 4.889 4.320 0.000 0.000 0.237 161 A C 1.043 178.691 177.584 0.106 0.000 1.053 161 A CA 0.359 52.455 52.037 0.099 0.000 0.755 161 A CB -0.793 18.082 19.000 -0.208 0.000 0.980 161 A HN 1.312 nan 8.150 nan 0.000 0.506 162 G N 0.416 109.331 108.800 0.192 0.000 2.339 162 G HA2 0.415 4.375 3.960 0.000 0.000 0.275 162 G HA3 0.415 4.375 3.960 0.000 0.000 0.275 162 G C -0.625 174.358 174.900 0.139 0.000 1.323 162 G CA -0.111 45.043 45.100 0.091 0.000 0.927 162 G HN 1.008 nan 8.290 nan 0.000 0.486 163 T N 0.594 115.130 114.554 -0.031 0.000 2.824 163 T HA 0.700 5.050 4.350 0.000 0.000 0.280 163 T C -1.361 173.251 174.700 -0.145 0.000 0.995 163 T CA 0.081 62.198 62.100 0.028 0.000 1.009 163 T CB 1.017 69.883 68.868 -0.004 0.000 0.955 163 T HN 0.411 nan 8.240 nan 0.000 0.452 164 Y N 1.604 121.988 120.300 0.139 0.000 2.499 164 Y HA 0.669 5.219 4.550 0.000 0.000 0.347 164 Y C -0.630 175.378 175.900 0.181 0.000 0.987 164 Y CA -1.354 56.843 58.100 0.161 0.000 1.044 164 Y CB 1.371 39.948 38.460 0.194 0.000 1.245 164 Y HN 0.314 nan 8.280 nan 0.000 0.461 165 L N 3.109 124.476 121.223 0.240 0.000 2.333 165 L HA 0.508 4.848 4.340 0.000 0.000 0.280 165 L C -0.379 176.427 176.870 -0.106 0.000 1.004 165 L CA -0.968 53.912 54.840 0.067 0.000 0.820 165 L CB 1.693 43.696 42.059 -0.092 0.000 1.247 165 L HN 0.617 nan 8.230 nan 0.000 0.416 166 R N 4.281 124.551 120.500 -0.384 0.000 2.229 166 R HA 0.557 4.897 4.340 0.000 0.000 0.328 166 R C -1.415 174.614 176.300 -0.452 0.000 1.009 166 R CA -0.529 55.005 56.100 -0.944 0.000 0.864 166 R CB 0.760 30.359 30.300 -1.169 0.000 1.085 166 R HN 0.661 nan 8.270 nan 0.000 0.453 167 L N 5.840 126.852 121.223 -0.351 0.000 2.298 167 L HA 0.420 4.761 4.340 0.000 0.000 0.284 167 L C -1.332 175.447 176.870 -0.152 0.000 1.013 167 L CA -0.752 53.977 54.840 -0.186 0.000 0.824 167 L CB 1.680 43.728 42.059 -0.018 0.000 1.221 167 L HN 0.415 nan 8.230 nan 0.000 0.418 168 V N 5.083 124.925 119.914 -0.121 0.000 2.384 168 V HA 0.439 4.559 4.120 0.000 0.000 0.287 168 V C -0.284 175.839 176.094 0.048 0.000 1.020 168 V CA -0.701 61.599 62.300 -0.001 0.000 0.850 168 V CB 1.522 33.389 31.823 0.073 0.000 0.987 168 V HN 0.641 nan 8.190 nan 0.000 0.436 169 K N 5.082 125.554 120.400 0.120 0.000 2.413 169 K HA 0.676 4.996 4.320 0.000 0.000 0.257 169 K C -1.451 175.304 176.600 0.257 0.000 0.946 169 K CA -0.599 55.785 56.287 0.163 0.000 0.823 169 K CB 1.469 34.026 32.500 0.095 0.000 1.109 169 K HN 0.650 nan 8.250 nan 0.000 0.427 170 I N 5.586 126.379 120.570 0.371 0.000 2.354 170 I HA 0.182 4.352 4.170 0.000 0.000 0.286 170 I C 0.061 176.328 176.117 0.251 0.000 1.007 170 I CA -0.505 60.947 61.300 0.254 0.000 1.167 170 I CB 1.189 39.215 38.000 0.043 0.000 1.320 170 I HN 0.875 nan 8.210 nan 0.000 0.458 171 N N 4.158 122.995 118.700 0.227 0.000 1.424 171 N HA -0.289 4.451 4.740 0.000 0.000 0.147 171 N C 0.427 176.042 175.510 0.175 0.000 0.709 171 N CA 1.892 55.058 53.050 0.193 0.000 1.052 171 N CB -0.561 38.039 38.487 0.188 0.000 1.281 171 N HN 0.597 nan 8.380 nan 0.000 0.478 172 D N -0.686 119.817 120.400 0.173 0.000 2.369 172 D HA 0.106 4.746 4.640 0.000 0.000 0.211 172 D C 0.140 176.541 176.300 0.168 0.000 1.077 172 D CA -0.107 53.976 54.000 0.139 0.000 0.842 172 D CB -0.125 40.740 40.800 0.108 0.000 0.947 172 D HN 0.359 nan 8.370 nan 0.000 0.509 173 W N 2.062 123.372 121.300 0.017 0.000 2.316 173 W HA 0.290 4.950 4.660 0.000 0.000 0.311 173 W C -0.497 176.016 176.519 -0.010 0.000 1.217 173 W CA 0.124 57.468 57.345 -0.001 0.000 1.199 173 W CB 0.916 30.372 29.460 -0.007 0.000 1.202 173 W HN -0.375 nan 8.180 nan 0.000 0.528 174 T N 5.900 120.025 114.554 -0.716 0.000 2.861 174 T HA 0.235 4.585 4.350 0.000 0.000 0.287 174 T C -1.433 172.610 174.700 -1.095 0.000 1.003 174 T CA -0.704 60.973 62.100 -0.704 0.000 0.977 174 T CB 1.655 70.307 68.868 -0.360 0.000 0.996 174 T HN 0.460 nan 8.240 nan 0.000 0.448 175 E N 3.071 122.761 120.200 -0.849 0.000 2.218 175 E HA 0.521 4.871 4.350 0.000 0.000 0.263 175 E C -1.242 175.162 176.600 -0.327 0.000 0.879 175 E CA -0.569 55.479 56.400 -0.585 0.000 0.762 175 E CB 1.055 30.491 29.700 -0.439 0.000 1.166 175 E HN 0.534 nan 8.360 nan 0.000 0.415 176 I N 3.207 123.609 120.570 -0.279 0.000 2.404 176 I HA 0.308 4.478 4.170 0.000 0.000 0.293 176 I C -0.408 175.594 176.117 -0.191 0.000 0.992 176 I CA -0.494 60.663 61.300 -0.238 0.000 1.149 176 I CB 2.204 40.048 38.000 -0.259 0.000 1.315 176 I HN 0.412 nan 8.210 nan 0.000 0.446 177 T N 5.264 119.711 114.554 -0.179 0.000 2.824 177 T HA 0.299 4.649 4.350 0.000 0.000 0.282 177 T C -0.662 173.911 174.700 -0.212 0.000 0.993 177 T CA -0.549 61.439 62.100 -0.187 0.000 0.967 177 T CB 1.727 70.493 68.868 -0.171 0.000 0.960 177 T HN 0.522 nan 8.240 nan 0.000 0.441 178 Q N 2.417 122.054 119.800 -0.273 0.000 2.241 178 Q HA 0.612 4.952 4.340 0.000 0.000 0.254 178 Q C -1.602 174.184 176.000 -0.356 0.000 0.917 178 Q CA -0.586 55.105 55.803 -0.186 0.000 0.919 178 Q CB 0.681 29.322 28.738 -0.161 0.000 1.237 178 Q HN 0.551 nan 8.270 nan 0.000 0.434 179 F N 3.536 123.540 119.950 0.091 0.000 2.529 179 F HA 0.502 5.029 4.527 0.000 0.000 0.320 179 F C -0.512 175.361 175.800 0.122 0.000 1.118 179 F CA -0.708 57.370 58.000 0.130 0.000 0.915 179 F CB 1.459 40.598 39.000 0.233 0.000 1.161 179 F HN 0.396 nan 8.300 nan 0.000 0.445 180 I N 4.679 125.349 120.570 0.167 0.000 2.354 180 I HA 0.316 4.486 4.170 0.000 0.000 0.286 180 I C -1.113 175.160 176.117 0.261 0.000 1.007 180 I CA -0.691 60.706 61.300 0.162 0.000 1.167 180 I CB 1.507 39.496 38.000 -0.019 0.000 1.320 180 I HN 0.345 nan 8.210 nan 0.000 0.458 181 L N 7.453 128.871 121.223 0.325 0.000 2.282 181 L HA 0.531 4.871 4.340 0.000 0.000 0.288 181 L C -0.501 176.535 176.870 0.277 0.000 1.033 181 L CA 0.270 55.285 54.840 0.292 0.000 0.807 181 L CB 0.915 43.166 42.059 0.319 0.000 1.209 181 L HN 0.528 nan 8.230 nan 0.000 0.423 182 E N 3.726 124.064 120.200 0.230 0.000 2.238 182 E HA 0.383 4.733 4.350 0.000 0.000 0.267 182 E C -1.242 175.488 176.600 0.217 0.000 0.887 182 E CA -0.737 55.797 56.400 0.223 0.000 0.769 182 E CB 1.461 31.262 29.700 0.170 0.000 1.187 182 E HN 0.624 nan 8.360 nan 0.000 0.416 183 H N 1.841 120.957 119.070 0.077 0.000 2.488 183 H HA 0.161 4.717 4.556 0.000 0.000 0.322 183 H C 0.742 176.160 175.328 0.150 0.000 1.078 183 H CA -0.343 55.785 56.048 0.133 0.000 1.260 183 H CB 1.882 31.776 29.762 0.219 0.000 1.425 183 H HN 0.450 nan 8.280 nan 0.000 0.471 184 R N 2.895 123.503 120.500 0.179 0.000 2.090 184 R HA 0.029 4.369 4.340 0.000 0.000 0.228 184 R C 0.671 177.068 176.300 0.162 0.000 1.110 184 R CA 0.850 57.026 56.100 0.127 0.000 0.973 184 R CB 0.117 30.438 30.300 0.034 0.000 0.869 184 R HN 0.649 nan 8.270 nan 0.000 0.440 185 A N 0.418 123.356 122.820 0.197 0.000 2.280 185 A HA 0.181 4.501 4.320 0.000 0.000 0.268 185 A C 0.207 177.865 177.584 0.124 0.000 1.111 185 A CA -0.322 51.799 52.037 0.140 0.000 0.814 185 A CB 0.405 19.478 19.000 0.121 0.000 1.093 185 A HN 0.183 nan 8.150 nan 0.000 0.498 186 K N -0.286 120.079 120.400 -0.059 0.000 2.400 186 K HA 0.208 4.529 4.320 0.000 0.000 0.194 186 K C 0.806 176.950 176.600 -0.760 0.000 1.033 186 K CA 1.010 57.146 56.287 -0.252 0.000 1.021 186 K CB -0.025 32.382 32.500 -0.156 0.000 0.808 186 K HN 0.819 nan 8.250 nan 0.000 0.505 187 G N -0.577 107.856 108.800 -0.613 0.000 2.706 187 G HA2 0.307 4.267 3.960 0.000 0.000 0.307 187 G HA3 0.307 4.267 3.960 0.000 0.000 0.307 187 G C -1.154 173.618 174.900 -0.213 0.000 1.307 187 G CA -0.583 44.094 45.100 -0.706 0.000 0.790 187 G HN -0.079 nan 8.290 nan 0.000 0.503 188 S N -1.057 114.581 115.700 -0.102 0.000 2.585 188 S HA 0.308 4.778 4.470 0.000 0.000 0.273 188 S C 0.716 175.328 174.600 0.020 0.000 1.339 188 S CA -0.305 57.917 58.200 0.036 0.000 1.028 188 S CB 1.062 64.266 63.200 0.006 0.000 0.906 188 S HN 0.874 nan 8.310 nan 0.000 0.528 189 c N 3.741 122.383 118.600 0.069 0.000 2.597 189 c HA 0.033 4.603 4.570 0.000 0.000 0.412 189 c C 2.116 176.194 174.090 -0.021 0.000 1.348 189 c CA -0.143 56.224 56.329 0.064 0.000 1.769 189 c CB -0.634 41.952 42.510 0.127 0.000 2.641 189 c HN 1.070 nan 8.230 nan 0.000 0.612 190 K N 3.088 123.433 120.400 -0.092 0.000 2.209 190 K HA -0.174 4.147 4.320 0.000 0.000 0.204 190 K C 0.977 177.401 176.600 -0.293 0.000 1.048 190 K CA 2.016 58.164 56.287 -0.232 0.000 0.940 190 K CB -0.337 31.953 32.500 -0.350 0.000 0.729 190 K HN 0.888 nan 8.250 nan 0.000 0.451 191 Y N 1.569 121.851 120.300 -0.030 0.000 2.511 191 Y HA 0.234 4.784 4.550 0.000 0.000 0.279 191 Y C 1.149 176.951 175.900 -0.163 0.000 1.157 191 Y CA -0.335 57.718 58.100 -0.079 0.000 1.300 191 Y CB 0.134 38.563 38.460 -0.051 0.000 1.052 191 Y HN 0.108 nan 8.280 nan 0.000 0.529 192 A N 1.493 124.286 122.820 -0.046 0.000 2.567 192 A HA 0.077 4.397 4.320 0.000 0.000 0.240 192 A C 0.280 177.754 177.584 -0.184 0.000 1.053 192 A CA -0.179 51.762 52.037 -0.160 0.000 0.755 192 A CB -0.087 18.828 19.000 -0.141 0.000 0.978 192 A HN 0.201 nan 8.150 nan 0.000 0.507 193 L N 3.301 124.357 121.223 -0.278 0.000 2.473 193 L HA 0.236 4.576 4.340 0.000 0.000 0.268 193 L C -1.600 175.141 176.870 -0.214 0.000 1.215 193 L CA -0.856 53.865 54.840 -0.199 0.000 0.823 193 L CB -0.316 41.675 42.059 -0.113 0.000 1.099 193 L HN 0.537 nan 8.230 nan 0.000 0.483 194 P HA 0.148 nan 4.420 nan 0.000 0.271 194 P C -0.781 176.495 177.300 -0.041 0.000 1.218 194 P CA -0.290 62.775 63.100 -0.058 0.000 0.780 194 P CB 1.029 32.727 31.700 -0.003 0.000 0.901 195 L N 3.675 124.871 121.223 -0.045 0.000 2.377 195 L HA 0.389 4.729 4.340 0.000 0.000 0.270 195 L C -0.182 176.688 176.870 0.000 0.000 0.991 195 L CA -0.474 54.359 54.840 -0.011 0.000 0.851 195 L CB 1.044 43.053 42.059 -0.084 0.000 1.218 195 L HN 0.402 nan 8.230 nan 0.000 0.420 196 R N 5.783 126.309 120.500 0.042 0.000 2.415 196 R HA 0.524 4.865 4.340 0.000 0.000 0.292 196 R C -1.027 175.208 176.300 -0.109 0.000 1.295 196 R CA -0.369 55.736 56.100 0.007 0.000 1.137 196 R CB 1.370 31.707 30.300 0.062 0.000 1.135 196 R HN 0.513 nan 8.270 nan 0.000 0.560 197 I N 4.717 125.143 120.570 -0.240 0.000 2.354 197 I HA 0.310 4.480 4.170 0.000 0.000 0.286 197 I C -1.751 174.211 176.117 -0.257 0.000 1.007 197 I CA -2.140 58.843 61.300 -0.530 0.000 1.167 197 I CB 1.585 39.295 38.000 -0.483 0.000 1.320 197 I HN 0.243 nan 8.210 nan 0.000 0.458 198 P HA 0.236 nan 4.420 nan 0.000 0.271 198 P C -2.308 174.962 177.300 -0.050 0.000 1.216 198 P CA -1.366 61.697 63.100 -0.062 0.000 0.776 198 P CB 0.464 32.168 31.700 0.007 0.000 0.881 199 P HA -0.217 nan 4.420 nan 0.000 0.216 199 P C 1.576 178.884 177.300 0.014 0.000 1.154 199 P CA 1.912 65.009 63.100 -0.005 0.000 0.865 199 P CB -0.323 31.378 31.700 0.001 0.000 0.789 200 S N -0.925 114.788 115.700 0.022 0.000 2.469 200 S HA -0.067 4.403 4.470 0.000 0.000 0.238 200 S C 1.971 176.608 174.600 0.062 0.000 0.998 200 S CA 0.996 59.219 58.200 0.037 0.000 0.957 200 S CB -1.117 62.107 63.200 0.040 0.000 0.764 200 S HN 0.161 nan 8.310 nan 0.000 0.514 201 A N 0.076 122.941 122.820 0.074 0.000 2.067 201 A HA 0.141 4.461 4.320 0.000 0.000 0.217 201 A C 1.262 178.931 177.584 0.142 0.000 1.156 201 A CA 0.291 52.412 52.037 0.141 0.000 0.683 201 A CB -0.880 18.216 19.000 0.159 0.000 0.808 201 A HN 0.598 nan 8.150 nan 0.000 0.455 202 c N 2.102 120.761 118.600 0.099 0.000 2.520 202 c HA 0.525 5.096 4.570 0.000 0.000 0.369 202 c C 0.206 174.370 174.090 0.124 0.000 1.244 202 c CA -0.787 55.617 56.329 0.126 0.000 1.677 202 c CB -2.298 40.264 42.510 0.086 0.000 2.324 202 c HN 0.431 nan 8.230 nan 0.000 0.557 203 L N 6.241 127.573 121.223 0.182 0.000 2.343 203 L HA 0.489 4.829 4.340 0.000 0.000 0.275 203 L C 0.763 177.751 176.870 0.196 0.000 1.056 203 L CA -0.109 54.787 54.840 0.093 0.000 0.804 203 L CB 1.403 43.386 42.059 -0.126 0.000 1.203 203 L HN 0.678 nan 8.230 nan 0.000 0.440 204 S N 1.173 116.903 115.700 0.050 0.000 2.652 204 S HA 0.386 4.856 4.470 0.000 0.000 0.270 204 S C -1.996 172.603 174.600 -0.002 0.000 1.243 204 S CA -1.206 56.981 58.200 -0.022 0.000 0.999 204 S CB 1.377 64.533 63.200 -0.072 0.000 0.973 204 S HN 0.396 nan 8.310 nan 0.000 0.544 205 P HA -0.176 nan 4.420 nan 0.000 0.216 205 P C 1.653 178.946 177.300 -0.011 0.000 1.153 205 P CA 1.363 64.285 63.100 -0.296 0.000 0.858 205 P CB -0.021 31.305 31.700 -0.623 0.000 0.789 206 Q N -0.335 119.426 119.800 -0.065 0.000 2.084 206 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 206 Q C 2.011 178.006 176.000 -0.008 0.000 0.978 206 Q CA 1.854 57.641 55.803 -0.028 0.000 0.844 206 Q CB -0.666 28.044 28.738 -0.046 0.000 0.898 206 Q HN 0.098 nan 8.270 nan 0.000 0.426 207 A N 0.043 122.841 122.820 -0.037 0.000 1.883 207 A HA -0.208 4.112 4.320 0.000 0.000 0.217 207 A C 1.771 179.297 177.584 -0.097 0.000 1.186 207 A CA 1.517 53.495 52.037 -0.098 0.000 0.624 207 A CB -1.152 17.735 19.000 -0.188 0.000 0.822 207 A HN 0.604 nan 8.150 nan 0.000 0.444 208 Y N -0.240 120.099 120.300 0.066 0.000 2.165 208 Y HA -0.264 4.286 4.550 0.000 0.000 0.286 208 Y C 2.823 178.759 175.900 0.060 0.000 1.155 208 Y CA 1.929 60.082 58.100 0.087 0.000 1.164 208 Y CB -0.357 38.184 38.460 0.135 0.000 0.978 208 Y HN 0.397 nan 8.280 nan 0.000 0.513 209 Q N -0.429 119.477 119.800 0.176 0.000 2.050 209 Q HA -0.231 4.109 4.340 0.000 0.000 0.202 209 Q C 2.182 178.223 176.000 0.067 0.000 0.980 209 Q CA 1.532 57.396 55.803 0.101 0.000 0.840 209 Q CB -0.058 28.716 28.738 0.060 0.000 0.898 209 Q HN 0.392 nan 8.270 nan 0.000 0.424 210 Q N -0.899 118.927 119.800 0.043 0.000 2.224 210 Q HA 0.073 4.413 4.340 0.000 0.000 0.203 210 Q C 0.421 176.441 176.000 0.032 0.000 0.970 210 Q CA 1.137 56.955 55.803 0.026 0.000 0.865 210 Q CB 0.227 28.968 28.738 0.006 0.000 0.922 210 Q HN 0.383 nan 8.270 nan 0.000 0.445 211 G N -0.255 108.570 108.800 0.041 0.000 3.353 211 G HA2 -0.051 3.909 3.960 0.000 0.000 0.682 211 G HA3 -0.051 3.909 3.960 0.000 0.000 0.682 211 G C -0.948 173.967 174.900 0.025 0.000 1.192 211 G CA -0.495 44.637 45.100 0.054 0.000 1.111 211 G HN 0.028 nan 8.290 nan 0.000 0.493 212 V N 2.954 122.882 119.914 0.024 0.000 2.407 212 V HA 0.790 4.910 4.120 0.000 0.000 0.278 212 V C 1.078 177.202 176.094 0.051 0.000 1.037 212 V CA 0.285 62.576 62.300 -0.014 0.000 0.900 212 V CB 1.524 33.273 31.823 -0.125 0.000 0.983 212 V HN 1.268 nan 8.190 nan 0.000 0.459 213 T N 1.122 115.705 114.554 0.048 0.000 2.902 213 T HA 0.430 4.780 4.350 0.000 0.000 0.283 213 T C 1.182 175.926 174.700 0.073 0.000 1.009 213 T CA -0.094 62.054 62.100 0.079 0.000 1.051 213 T CB 1.704 70.623 68.868 0.085 0.000 0.999 213 T HN 0.548 nan 8.240 nan 0.000 0.474 214 V N -0.426 119.535 119.914 0.078 0.000 2.407 214 V HA -0.078 4.042 4.120 0.000 0.000 0.248 214 V C 1.819 177.943 176.094 0.050 0.000 1.055 214 V CA 1.682 64.005 62.300 0.038 0.000 1.049 214 V CB -0.974 30.834 31.823 -0.026 0.000 0.662 214 V HN 0.785 nan 8.190 nan 0.000 0.455 215 D N 0.941 121.401 120.400 0.100 0.000 2.117 215 D HA -0.073 4.567 4.640 0.000 0.000 0.198 215 D C 2.476 178.811 176.300 0.058 0.000 0.982 215 D CA 1.816 55.871 54.000 0.092 0.000 0.828 215 D CB -0.368 40.514 40.800 0.138 0.000 0.967 215 D HN 0.513 nan 8.370 nan 0.000 0.464 216 S N 0.470 116.203 115.700 0.055 0.000 2.399 216 S HA -0.107 4.363 4.470 0.000 0.000 0.231 216 S C 1.967 176.590 174.600 0.038 0.000 1.022 216 S CA 0.706 58.929 58.200 0.038 0.000 0.983 216 S CB -0.243 62.975 63.200 0.030 0.000 0.803 216 S HN 0.496 nan 8.310 nan 0.000 0.480 217 I N -1.891 118.704 120.570 0.042 0.000 3.875 217 I HA 0.448 4.618 4.170 0.000 0.000 0.329 217 I C 1.098 177.242 176.117 0.045 0.000 1.295 217 I CA 0.306 61.638 61.300 0.053 0.000 1.129 217 I CB -0.446 37.591 38.000 0.062 0.000 1.008 217 I HN 0.260 nan 8.210 nan 0.000 0.413 218 G N 2.038 110.856 108.800 0.029 0.000 2.147 218 G HA2 -0.262 3.698 3.960 0.000 0.000 0.244 218 G HA3 -0.262 3.698 3.960 0.000 0.000 0.244 218 G C 0.120 175.008 174.900 -0.020 0.000 1.005 218 G CA 0.049 45.156 45.100 0.011 0.000 0.713 218 G HN 0.446 nan 8.290 nan 0.000 0.515 219 M N 0.520 120.111 119.600 -0.016 0.000 2.227 219 M HA 0.298 4.778 4.480 0.000 0.000 0.349 219 M C 0.932 177.227 176.300 -0.008 0.000 1.443 219 M CA 0.400 55.682 55.300 -0.030 0.000 1.110 219 M CB 0.446 33.024 32.600 -0.037 0.000 1.773 219 M HN 0.099 nan 8.290 nan 0.000 0.463 220 L N 6.818 128.047 121.223 0.011 0.000 2.349 220 L HA 0.350 4.690 4.340 0.000 0.000 0.275 220 L C -1.901 174.986 176.870 0.028 0.000 1.115 220 L CA -1.954 52.898 54.840 0.020 0.000 0.820 220 L CB 0.515 42.580 42.059 0.011 0.000 1.135 220 L HN 0.364 nan 8.230 nan 0.000 0.445 221 P HA 0.260 nan 4.420 nan 0.000 0.282 221 P C -0.875 176.352 177.300 -0.121 0.000 1.274 221 P CA -0.393 62.679 63.100 -0.046 0.000 0.770 221 P CB 1.409 33.088 31.700 -0.036 0.000 0.867 222 R N 2.375 122.809 120.500 -0.111 0.000 3.234 222 R HA 0.557 4.897 4.340 0.000 0.000 0.223 222 R C 0.610 176.722 176.300 -0.312 0.000 1.644 222 R CA -0.943 54.945 56.100 -0.352 0.000 1.009 222 R CB -0.285 29.903 30.300 -0.188 0.000 1.959 222 R HN 0.301 nan 8.270 nan 0.000 0.534 223 F N 1.304 121.274 119.950 0.033 0.000 2.378 223 F HA 0.351 4.878 4.527 0.000 0.000 0.319 223 F C 1.582 177.386 175.800 0.006 0.000 1.155 223 F CA -0.949 57.051 58.000 0.000 0.000 1.157 223 F CB 0.164 39.177 39.000 0.023 0.000 1.252 223 F HN 0.300 nan 8.300 nan 0.000 0.550 224 I N -0.228 120.440 120.570 0.163 0.000 2.892 224 I HA 0.095 4.265 4.170 0.000 0.000 0.287 224 I C -2.107 174.085 176.117 0.124 0.000 1.205 224 I CA -1.510 59.843 61.300 0.088 0.000 1.409 224 I CB 0.227 38.241 38.000 0.023 0.000 1.367 224 I HN 0.339 nan 8.210 nan 0.000 0.597 225 P HA -0.197 nan 4.420 nan 0.000 0.216 225 P C 1.119 178.476 177.300 0.095 0.000 1.150 225 P CA 1.604 64.784 63.100 0.134 0.000 0.843 225 P CB -0.019 31.758 31.700 0.129 0.000 0.787 226 E N -0.761 119.477 120.200 0.063 0.000 2.072 226 E HA -0.161 4.189 4.350 0.000 0.000 0.191 226 E C 1.559 178.186 176.600 0.045 0.000 0.985 226 E CA 1.110 57.536 56.400 0.042 0.000 0.801 226 E CB -1.514 28.197 29.700 0.019 0.000 0.750 226 E HN 0.301 nan 8.360 nan 0.000 0.452 227 N N 1.058 119.776 118.700 0.030 0.000 2.244 227 N HA -0.143 4.598 4.740 0.000 0.000 0.183 227 N C 1.848 177.420 175.510 0.104 0.000 1.016 227 N CA 1.163 54.231 53.050 0.030 0.000 0.866 227 N CB -0.302 38.073 38.487 -0.187 0.000 0.980 227 N HN 0.175 nan 8.380 nan 0.000 0.430 228 Q N 1.329 121.199 119.800 0.117 0.000 2.170 228 Q HA 0.045 4.385 4.340 0.000 0.000 0.203 228 Q C 1.788 177.785 176.000 -0.004 0.000 0.976 228 Q CA 1.323 57.169 55.803 0.073 0.000 0.858 228 Q CB -0.018 28.785 28.738 0.108 0.000 0.907 228 Q HN 0.238 nan 8.270 nan 0.000 0.433 229 R N -1.043 119.476 120.500 0.031 0.000 2.120 229 R HA -0.071 4.269 4.340 0.000 0.000 0.234 229 R C 2.109 178.426 176.300 0.028 0.000 1.123 229 R CA 1.662 57.781 56.100 0.031 0.000 0.975 229 R CB -0.227 30.100 30.300 0.045 0.000 0.866 229 R HN 0.298 nan 8.270 nan 0.000 0.446 230 T N 0.558 115.130 114.554 0.029 0.000 2.770 230 T HA -0.103 4.247 4.350 0.000 0.000 0.263 230 T C 1.970 176.619 174.700 -0.085 0.000 1.039 230 T CA 1.466 63.568 62.100 0.003 0.000 1.142 230 T CB -0.216 68.707 68.868 0.092 0.000 0.868 230 T HN 0.254 nan 8.240 nan 0.000 0.435 231 V N 1.206 121.028 119.914 -0.153 0.000 2.626 231 V HA 0.045 4.166 4.120 0.000 0.000 0.252 231 V C 2.526 178.569 176.094 -0.085 0.000 1.067 231 V CA 1.582 63.751 62.300 -0.219 0.000 1.081 231 V CB -1.311 30.335 31.823 -0.294 0.000 0.686 231 V HN 0.417 nan 8.190 nan 0.000 0.468 232 A N 0.803 123.578 122.820 -0.075 0.000 2.019 232 A HA -0.041 4.279 4.320 0.000 0.000 0.219 232 A C 2.297 179.884 177.584 0.006 0.000 1.164 232 A CA 2.309 54.326 52.037 -0.033 0.000 0.644 232 A CB -0.716 18.289 19.000 0.010 0.000 0.805 232 A HN 1.374 nan 8.150 nan 0.000 0.449 233 V N -4.614 115.269 119.914 -0.053 0.000 3.660 233 V HA 0.099 4.219 4.120 0.000 0.000 0.276 233 V C 1.930 178.003 176.094 -0.036 0.000 1.317 233 V CA 0.891 63.124 62.300 -0.112 0.000 1.097 233 V CB -1.110 30.657 31.823 -0.094 0.000 0.863 233 V HN 0.438 nan 8.190 nan 0.000 0.438 234 Y N 2.436 122.643 120.300 -0.155 0.000 2.163 234 Y HA -0.106 4.444 4.550 0.000 0.000 0.288 234 Y C 2.709 178.523 175.900 -0.143 0.000 1.136 234 Y CA 2.194 60.188 58.100 -0.177 0.000 1.147 234 Y CB -0.320 37.971 38.460 -0.282 0.000 0.987 234 Y HN 0.280 nan 8.280 nan 0.000 0.509 235 S N 0.591 116.219 115.700 -0.120 0.000 2.368 235 S HA -0.179 4.291 4.470 0.000 0.000 0.225 235 S C 2.040 176.517 174.600 -0.205 0.000 1.030 235 S CA 1.618 59.713 58.200 -0.176 0.000 0.999 235 S CB -0.595 62.574 63.200 -0.051 0.000 0.844 235 S HN 0.432 nan 8.310 nan 0.000 0.459 236 L N 1.088 122.186 121.223 -0.208 0.000 2.017 236 L HA -0.117 4.223 4.340 0.000 0.000 0.208 236 L C 2.489 179.295 176.870 -0.107 0.000 1.073 236 L CA 1.316 56.012 54.840 -0.240 0.000 0.745 236 L CB -0.457 41.242 42.059 -0.599 0.000 0.894 236 L HN 0.207 nan 8.230 nan 0.000 0.432 237 K N 0.391 120.765 120.400 -0.043 0.000 2.057 237 K HA -0.163 4.157 4.320 0.000 0.000 0.207 237 K C 2.042 178.544 176.600 -0.164 0.000 1.049 237 K CA 1.755 58.019 56.287 -0.038 0.000 0.931 237 K CB -0.291 32.181 32.500 -0.047 0.000 0.714 237 K HN 0.440 nan 8.250 nan 0.000 0.440 238 I N -2.428 117.971 120.570 -0.284 0.000 2.676 238 I HA -0.023 4.147 4.170 0.000 0.000 0.259 238 I C 1.998 178.019 176.117 -0.160 0.000 1.194 238 I CA 1.036 62.173 61.300 -0.272 0.000 1.473 238 I CB -0.242 37.495 38.000 -0.438 0.000 1.096 238 I HN -0.108 nan 8.210 nan 0.000 0.443 239 A N 1.340 124.080 122.820 -0.132 0.000 2.167 239 A HA 0.355 4.675 4.320 0.000 0.000 0.214 239 A C 1.954 179.534 177.584 -0.006 0.000 1.151 239 A CA 0.880 52.907 52.037 -0.016 0.000 0.735 239 A CB -0.718 18.336 19.000 0.091 0.000 0.802 239 A HN 0.876 nan 8.150 nan 0.000 0.467 240 G N -3.085 105.611 108.800 -0.173 0.000 2.175 240 G HA2 -0.229 3.731 3.960 0.000 0.000 0.182 240 G HA3 -0.229 3.731 3.960 0.000 0.000 0.182 240 G C -0.142 174.475 174.900 -0.472 0.000 1.003 240 G CA -0.135 44.854 45.100 -0.184 0.000 0.666 240 G HN 0.703 nan 8.290 nan 0.000 0.506 241 W N 3.108 123.804 121.300 -1.007 0.000 2.264 241 W HA 0.521 5.181 4.660 0.000 0.000 0.331 241 W C 0.681 177.044 176.519 -0.260 0.000 1.364 241 W CA 0.042 56.864 57.345 -0.871 0.000 1.253 241 W CB -0.036 29.043 29.460 -0.634 0.000 1.215 241 W HN 0.327 nan 8.180 nan 0.000 0.561 242 H N 5.491 124.145 119.070 -0.693 0.000 3.109 242 H HA 0.428 4.984 4.556 0.000 0.000 0.266 242 H C 0.751 175.310 175.328 -1.283 0.000 1.334 242 H CA 0.070 55.692 56.048 -0.709 0.000 1.456 242 H CB -0.196 29.327 29.762 -0.397 0.000 1.587 242 H HN 0.603 nan 8.280 nan 0.000 0.500 243 G N 3.094 111.141 108.800 -1.254 0.000 2.488 243 G HA2 0.160 4.120 3.960 0.000 0.000 0.301 243 G HA3 0.160 4.120 3.960 0.000 0.000 0.301 243 G C -3.114 171.391 174.900 -0.658 0.000 1.339 243 G CA -1.119 43.131 45.100 -1.417 0.000 0.803 243 G HN 0.154 nan 8.290 nan 0.000 0.482 244 P HA 0.411 nan 4.420 nan 0.000 0.277 244 P C -0.929 176.247 177.300 -0.207 0.000 1.240 244 P CA -0.080 62.878 63.100 -0.237 0.000 0.798 244 P CB 1.603 33.274 31.700 -0.050 0.000 0.979 245 K N 0.535 120.853 120.400 -0.136 0.000 2.350 245 K HA 0.648 4.968 4.320 0.000 0.000 0.241 245 K C -0.329 176.230 176.600 -0.068 0.000 0.994 245 K CA -1.094 55.120 56.287 -0.121 0.000 0.839 245 K CB 1.834 34.241 32.500 -0.154 0.000 1.244 245 K HN 0.459 nan 8.250 nan 0.000 0.443 246 A N 2.911 125.677 122.820 -0.090 0.000 2.580 246 A HA 0.101 4.421 4.320 0.000 0.000 0.244 246 A C -1.985 175.506 177.584 -0.156 0.000 1.045 246 A CA -0.434 51.549 52.037 -0.091 0.000 0.761 246 A CB -0.889 18.057 19.000 -0.090 0.000 0.962 246 A HN 0.351 nan 8.150 nan 0.000 0.512 247 P HA 0.254 nan 4.420 nan 0.000 0.276 247 P C -0.842 176.343 177.300 -0.192 0.000 1.244 247 P CA -0.157 62.865 63.100 -0.131 0.000 0.801 247 P CB 0.346 32.030 31.700 -0.026 0.000 1.006 248 Y N 0.082 120.415 120.300 0.055 0.000 2.411 248 Y HA 0.259 4.809 4.550 0.000 0.000 0.333 248 Y C 1.770 177.705 175.900 0.058 0.000 1.186 248 Y CA 0.314 58.448 58.100 0.057 0.000 1.381 248 Y CB 0.407 38.901 38.460 0.057 0.000 1.273 248 Y HN 0.360 nan 8.280 nan 0.000 0.546 249 T N -1.562 113.131 114.554 0.230 0.000 2.927 249 T HA 0.635 4.985 4.350 0.000 0.000 0.286 249 T C -0.362 174.467 174.700 0.216 0.000 1.040 249 T CA -1.191 61.013 62.100 0.173 0.000 1.010 249 T CB 1.416 70.365 68.868 0.134 0.000 1.177 249 T HN 0.456 nan 8.240 nan 0.000 0.546 250 S N 1.181 117.024 115.700 0.238 0.000 2.578 250 S HA 0.712 5.182 4.470 0.000 0.000 0.283 250 S C 0.165 174.984 174.600 0.365 0.000 1.195 250 S CA -0.861 57.541 58.200 0.336 0.000 1.050 250 S CB 1.134 64.607 63.200 0.456 0.000 1.012 250 S HN 1.076 nan 8.310 nan 0.000 0.511 251 T N -0.400 114.397 114.554 0.406 0.000 2.893 251 T HA 0.492 4.842 4.350 0.000 0.000 0.291 251 T C 0.816 175.728 174.700 0.353 0.000 1.028 251 T CA -0.918 61.395 62.100 0.355 0.000 0.995 251 T CB 0.898 69.895 68.868 0.216 0.000 1.051 251 T HN 0.392 nan 8.240 nan 0.000 0.470 252 L N 0.384 121.707 121.223 0.166 0.000 2.056 252 L HA 0.166 4.506 4.340 0.000 0.000 0.207 252 L C 0.389 177.261 176.870 0.004 0.000 1.078 252 L CA 1.086 55.823 54.840 -0.171 0.000 0.749 252 L CB -0.166 41.807 42.059 -0.142 0.000 0.901 252 L HN 0.579 nan 8.230 nan 0.000 0.433 253 L N 0.976 122.210 121.223 0.019 0.000 2.367 253 L HA 0.227 4.567 4.340 0.000 0.000 0.275 253 L C -1.989 174.772 176.870 -0.181 0.000 1.129 253 L CA -1.467 53.338 54.840 -0.058 0.000 0.839 253 L CB 0.272 42.309 42.059 -0.037 0.000 1.133 253 L HN -0.091 nan 8.230 nan 0.000 0.453 254 P HA 0.103 nan 4.420 nan 0.000 0.266 254 P C -2.473 174.619 177.300 -0.345 0.000 1.195 254 P CA -0.805 61.779 63.100 -0.860 0.000 0.768 254 P CB -0.322 30.884 31.700 -0.823 0.000 0.838 255 P HA 0.230 nan 4.420 nan 0.000 0.275 255 P C -0.261 176.988 177.300 -0.085 0.000 1.227 255 P CA 0.184 63.229 63.100 -0.092 0.000 0.781 255 P CB 1.127 32.811 31.700 -0.028 0.000 0.906 269 A N -0.038 122.802 122.820 0.033 0.000 2.389 269 A HA 0.202 4.522 4.320 0.000 0.000 0.668 269 A C -2.517 175.089 177.584 0.037 0.000 0.196 269 A CA 0.016 52.072 52.037 0.032 0.000 0.132 269 A CB -2.208 16.807 19.000 0.025 0.000 3.869 269 A HN 0.856 nan 8.150 nan 0.000 0.534 270 P HA 0.230 nan 4.420 nan 0.000 0.263 270 P C 1.100 178.423 177.300 0.038 0.000 1.195 270 P CA 0.099 63.229 63.100 0.051 0.000 0.762 270 P CB 0.513 32.250 31.700 0.061 0.000 0.799 271 E N 1.015 121.234 120.200 0.032 0.000 2.130 271 E HA -0.205 4.145 4.350 0.000 0.000 0.196 271 E C 0.358 176.973 176.600 0.025 0.000 0.998 271 E CA 1.239 57.652 56.400 0.022 0.000 0.806 271 E CB 0.032 29.739 29.700 0.011 0.000 0.738 271 E HN 0.504 nan 8.360 nan 0.000 0.459 272 D N -0.387 120.034 120.400 0.035 0.000 2.441 272 D HA 0.084 4.724 4.640 0.000 0.000 0.231 272 D C -1.915 174.422 176.300 0.060 0.000 1.073 272 D CA -2.652 51.380 54.000 0.054 0.000 0.850 272 D CB 1.389 42.226 40.800 0.062 0.000 1.062 272 D HN -0.225 nan 8.370 nan 0.000 0.524 273 P HA -0.107 nan 4.420 nan 0.000 0.225 273 P C 0.825 178.150 177.300 0.042 0.000 1.148 273 P CA 0.636 63.761 63.100 0.043 0.000 0.779 273 P CB 0.510 32.229 31.700 0.031 0.000 0.780 274 E N 0.127 120.349 120.200 0.037 0.000 2.333 274 E HA -0.141 4.209 4.350 0.000 0.000 0.198 274 E C 1.230 177.873 176.600 0.071 0.000 1.007 274 E CA 0.748 57.153 56.400 0.009 0.000 0.845 274 E CB -0.668 28.931 29.700 -0.168 0.000 0.766 274 E HN 0.322 nan 8.360 nan 0.000 0.507 275 D N 0.001 120.450 120.400 0.081 0.000 2.218 275 D HA -0.061 4.579 4.640 0.000 0.000 0.204 275 D C 0.843 177.223 176.300 0.133 0.000 0.976 275 D CA 0.874 54.945 54.000 0.119 0.000 0.853 275 D CB 0.069 40.935 40.800 0.110 0.000 0.939 275 D HN -0.050 nan 8.370 nan 0.000 0.481 276 S N -0.678 115.078 115.700 0.094 0.000 2.754 276 S HA 0.387 4.857 4.470 0.000 0.000 0.247 276 S C 0.258 174.887 174.600 0.048 0.000 1.031 276 S CA -0.462 57.784 58.200 0.077 0.000 1.014 276 S CB 1.031 64.267 63.200 0.060 0.000 0.918 276 S HN 0.240 nan 8.310 nan 0.000 0.519 277 A N 2.211 125.060 122.820 0.048 0.000 2.457 277 A HA 0.503 4.823 4.320 0.000 0.000 0.298 277 A C -0.078 177.495 177.584 -0.018 0.000 1.288 277 A CA -0.102 51.937 52.037 0.002 0.000 0.956 277 A CB -0.336 18.655 19.000 -0.015 0.000 1.135 277 A HN 0.292 nan 8.150 nan 0.000 0.535 278 L N 1.889 123.092 121.223 -0.033 0.000 2.439 278 L HA 0.254 4.594 4.340 0.000 0.000 0.261 278 L C 0.465 177.284 176.870 -0.086 0.000 1.153 278 L CA -0.620 54.189 54.840 -0.052 0.000 0.808 278 L CB 0.638 42.661 42.059 -0.060 0.000 1.126 278 L HN 0.657 nan 8.230 nan 0.000 0.460 279 L N 1.835 123.002 121.223 -0.094 0.000 2.638 279 L HA 0.016 4.356 4.340 0.000 0.000 0.273 279 L C 1.049 177.863 176.870 -0.093 0.000 1.147 279 L CA 0.888 55.665 54.840 -0.105 0.000 0.941 279 L CB -0.433 41.569 42.059 -0.095 0.000 1.251 279 L HN 0.696 nan 8.230 nan 0.000 0.479 280 E N 2.451 122.597 120.200 -0.091 0.000 2.033 280 E HA 0.015 4.365 4.350 0.000 0.000 0.194 280 E C -0.244 176.316 176.600 -0.066 0.000 0.960 280 E CA 0.974 57.330 56.400 -0.074 0.000 0.842 280 E CB 0.221 29.880 29.700 -0.068 0.000 0.816 280 E HN 0.829 nan 8.360 nan 0.000 0.468 281 D N 0.240 120.601 120.400 -0.065 0.000 2.408 281 D HA 0.145 4.786 4.640 0.000 0.000 0.243 281 D C -2.054 174.214 176.300 -0.054 0.000 1.075 281 D CA -1.476 52.492 54.000 -0.053 0.000 0.832 281 D CB 2.133 42.906 40.800 -0.044 0.000 1.162 281 D HN 0.086 nan 8.370 nan 0.000 0.515 282 P HA 0.116 nan 4.420 nan 0.000 0.323 282 P C 1.029 178.303 177.300 -0.044 0.000 1.344 282 P CA -0.072 63.000 63.100 -0.046 0.000 1.189 282 P CB 1.038 32.716 31.700 -0.037 0.000 1.622 283 V N -3.284 116.605 119.914 -0.042 0.000 2.599 283 V HA 0.691 4.811 4.120 0.000 0.000 0.237 283 V C 1.465 177.536 176.094 -0.039 0.000 1.081 283 V CA 1.348 63.628 62.300 -0.034 0.000 1.107 283 V CB -0.432 31.375 31.823 -0.026 0.000 0.808 283 V HN 0.233 nan 8.190 nan 0.000 0.486 284 G N -2.183 106.590 108.800 -0.045 0.000 3.594 284 G HA2 0.261 4.221 3.960 0.000 0.000 0.107 284 G HA3 0.261 4.221 3.960 0.000 0.000 0.107 284 G C 0.513 175.383 174.900 -0.051 0.000 1.307 284 G CA 1.197 46.268 45.100 -0.049 0.000 1.089 284 G HN 0.766 nan 8.290 nan 0.000 0.364 285 T N -1.372 113.161 114.554 -0.035 0.000 12.101 285 T HA -0.246 4.104 4.350 0.000 0.000 0.389 285 T C 0.535 175.227 174.700 -0.013 0.000 1.652 285 T CA 1.507 63.591 62.100 -0.027 0.000 2.699 285 T CB -1.432 67.412 68.868 -0.040 0.000 2.528 285 T HN 1.203 nan 8.240 nan 0.000 0.631 286 V N 2.920 122.828 119.914 -0.010 0.000 2.470 286 V HA 0.654 4.774 4.120 0.000 0.000 0.276 286 V C 0.717 176.806 176.094 -0.008 0.000 1.040 286 V CA 0.180 62.482 62.300 0.005 0.000 1.008 286 V CB 0.804 32.643 31.823 0.027 0.000 0.990 286 V HN 0.715 nan 8.190 nan 0.000 0.477 287 A N 8.466 131.283 122.820 -0.005 0.000 2.303 287 A HA 0.798 5.118 4.320 0.000 0.000 0.317 287 A C -2.258 175.330 177.584 0.006 0.000 1.149 287 A CA -1.773 50.265 52.037 0.003 0.000 0.822 287 A CB 0.582 19.585 19.000 0.005 0.000 1.131 287 A HN 0.670 nan 8.150 nan 0.000 0.493 288 P HA 0.225 nan 4.420 nan 0.000 0.276 288 P C -1.092 176.236 177.300 0.046 0.000 1.235 288 P CA 0.273 63.396 63.100 0.039 0.000 0.772 288 P CB 0.826 32.558 31.700 0.054 0.000 0.871 289 Q N 2.448 122.290 119.800 0.069 0.000 2.501 289 Q HA 0.675 5.016 4.340 0.000 0.000 0.288 289 Q C -0.159 175.909 176.000 0.113 0.000 1.051 289 Q CA -1.080 54.786 55.803 0.105 0.000 0.788 289 Q CB 2.435 31.259 28.738 0.143 0.000 1.469 289 Q HN 0.501 nan 8.270 nan 0.000 0.416 290 I N -2.788 117.777 120.570 -0.008 0.000 2.957 290 I HA 0.649 4.820 4.170 0.000 0.000 0.310 290 I C -2.662 173.073 176.117 -0.637 0.000 1.063 290 I CA -2.993 58.097 61.300 -0.350 0.000 1.033 290 I CB 1.732 39.640 38.000 -0.154 0.000 1.230 290 I HN 0.241 nan 8.210 nan 0.000 0.447 291 P HA 0.139 nan 4.420 nan 0.000 0.266 291 P C -2.096 174.893 177.300 -0.519 0.000 1.195 291 P CA -0.991 61.391 63.100 -1.197 0.000 0.768 291 P CB -0.043 30.547 31.700 -1.849 0.000 0.838 292 P HA -0.134 nan 4.420 nan 0.000 0.226 292 P C 0.487 177.751 177.300 -0.061 0.000 1.153 292 P CA 1.356 64.401 63.100 -0.091 0.000 0.777 292 P CB -0.040 31.639 31.700 -0.034 0.000 0.794 293 N N -2.204 116.469 118.700 -0.045 0.000 2.280 293 N HA -0.037 4.704 4.740 0.000 0.000 0.192 293 N C -0.032 175.437 175.510 -0.068 0.000 1.109 293 N CA -0.099 52.941 53.050 -0.016 0.000 0.855 293 N CB -0.495 38.027 38.487 0.057 0.000 0.974 293 N HN 0.057 nan 8.380 nan 0.000 0.482 294 W N 1.696 122.782 121.300 -0.356 0.000 2.303 294 W HA 0.399 5.059 4.660 0.000 0.000 0.334 294 W C 0.495 176.801 176.519 -0.354 0.000 1.197 294 W CA -0.409 56.726 57.345 -0.350 0.000 1.262 294 W CB 0.322 29.608 29.460 -0.289 0.000 1.153 294 W HN -0.002 nan 8.180 nan 0.000 0.596 295 H N 3.621 122.858 119.070 0.278 0.000 2.489 295 H HA 0.354 4.910 4.556 0.000 0.000 0.343 295 H C 0.424 175.908 175.328 0.260 0.000 1.086 295 H CA -0.830 55.340 56.048 0.204 0.000 1.198 295 H CB 1.455 31.270 29.762 0.088 0.000 1.490 295 H HN 0.392 nan 8.280 nan 0.000 0.504 296 I N 0.388 121.111 120.570 0.256 0.000 2.945 296 I HA 0.362 4.532 4.170 0.000 0.000 0.292 296 I C -2.206 173.922 176.117 0.018 0.000 1.093 296 I CA -2.092 59.209 61.300 0.002 0.000 1.336 296 I CB 0.063 38.031 38.000 -0.054 0.000 1.435 296 I HN 0.170 nan 8.210 nan 0.000 0.593 297 P HA 0.077 nan 4.420 nan 0.000 0.265 297 P C -0.543 176.819 177.300 0.103 0.000 1.187 297 P CA 0.177 63.264 63.100 -0.023 0.000 0.766 297 P CB 0.858 32.478 31.700 -0.134 0.000 0.820 298 S N 1.237 117.004 115.700 0.111 0.000 3.255 298 S HA 0.394 4.864 4.470 0.000 0.000 0.305 298 S C 1.082 175.778 174.600 0.159 0.000 1.067 298 S CA -0.694 57.576 58.200 0.117 0.000 0.966 298 S CB 0.008 63.230 63.200 0.037 0.000 1.366 298 S HN 0.394 nan 8.310 nan 0.000 0.717 299 I N 0.661 121.280 120.570 0.082 0.000 3.564 299 I HA 0.170 4.340 4.170 0.000 0.000 0.294 299 I C 1.396 177.552 176.117 0.065 0.000 1.289 299 I CA 0.581 61.927 61.300 0.076 0.000 1.325 299 I CB -0.425 37.590 38.000 0.026 0.000 1.039 299 I HN 0.351 nan 8.210 nan 0.000 0.474 300 Q N 1.549 121.372 119.800 0.039 0.000 2.224 300 Q HA -0.013 4.327 4.340 0.000 0.000 0.203 300 Q C -0.101 175.908 176.000 0.014 0.000 0.970 300 Q CA 1.024 56.833 55.803 0.009 0.000 0.865 300 Q CB -0.363 28.364 28.738 -0.020 0.000 0.922 300 Q HN 0.553 nan 8.270 nan 0.000 0.445 301 D N 0.304 120.728 120.400 0.040 0.000 2.249 301 D HA 0.410 5.050 4.640 0.000 0.000 0.246 301 D C -0.478 175.901 176.300 0.131 0.000 1.114 301 D CA -0.183 53.818 54.000 0.002 0.000 0.854 301 D CB 1.127 41.808 40.800 -0.198 0.000 1.132 301 D HN 0.189 nan 8.370 nan 0.000 0.461 302 A N 1.632 124.494 122.820 0.070 0.000 2.386 302 A HA 0.464 4.784 4.320 0.000 0.000 0.246 302 A C 1.367 179.070 177.584 0.198 0.000 1.089 302 A CA 0.280 52.375 52.037 0.097 0.000 0.790 302 A CB 0.388 19.402 19.000 0.023 0.000 1.042 302 A HN 0.602 nan 8.150 nan 0.000 0.497 303 A N 0.447 123.363 122.820 0.161 0.000 1.873 303 A HA 0.263 4.583 4.320 0.000 0.000 0.215 303 A C 1.452 179.142 177.584 0.177 0.000 1.186 303 A CA 2.210 54.360 52.037 0.188 0.000 0.616 303 A CB -0.822 18.209 19.000 0.052 0.000 0.823 303 A HN 1.670 nan 8.150 nan 0.000 0.442 304 T N -6.041 108.550 114.554 0.061 0.000 2.831 304 T HA 0.563 4.913 4.350 0.000 0.000 0.287 304 T C -2.712 171.875 174.700 -0.189 0.000 1.070 304 T CA -1.267 60.816 62.100 -0.028 0.000 1.010 304 T CB 1.496 70.371 68.868 0.012 0.000 1.264 304 T HN -0.076 nan 8.240 nan 0.000 0.532 305 P HA 0.140 nan 4.420 nan 0.000 0.233 305 P C 0.212 177.168 177.300 -0.574 0.000 1.167 305 P CA 0.646 63.389 63.100 -0.594 0.000 0.770 305 P CB -0.270 30.935 31.700 -0.825 0.000 0.837 306 Y N -1.615 118.698 120.300 0.020 0.000 2.444 306 Y HA 0.253 4.803 4.550 0.000 0.000 0.249 306 Y C 1.378 177.285 175.900 0.013 0.000 1.134 306 Y CA -0.662 57.447 58.100 0.014 0.000 1.261 306 Y CB -0.250 38.218 38.460 0.013 0.000 1.143 306 Y HN 0.057 nan 8.280 nan 0.000 0.523 307 C N 0.000 119.351 119.300 0.085 0.000 2.653 307 C HA 0.000 4.460 4.460 0.000 0.000 0.325 307 C CA 0.000 59.055 59.018 0.061 0.000 1.963 307 C CB 0.000 27.784 27.740 0.073 0.000 2.134 307 C HN 0.000 nan 8.230 nan 0.000 0.568