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 1ulj_1_A DATA FIRST_RESID 17 DATA SEQUENCE WADADIAELV DERTGRLDPR IYTDEALYEQ ELERIFGRSW LLMGHETQIP DATA SEQUENCE KAGDFMTNYM GEDPVMVVRQ KNGEIRVFLN QCRHRGMRIC RADGGNAKSF DATA SEQUENCE TCSYHGWAYD TGGNLVSVPF EEQAFPGLRK EDWGPLQARV ETYKGLIFAN DATA SEQUENCE WDADAPDLDT YLGEAKFYMD HMLDRTEAGT EAIPGIQKWV IPCNWKFAAE DATA SEQUENCE QFCSDMYHAG TTSHLSGILA GLPXXXXXXX XXXPTEGIQY RATWGGHGSG DATA SEQUENCE FYIGDPNLLL AIMGPKVTEY WTQGPAAEKA SERLGSTERG QQLMAQHMTI DATA SEQUENCE FPTCSFLPGI NTIRAWHPRG PNEIEVWAFT VVDADAPEEM KEEYRQQTLR DATA SEQUENCE TFSAGGVFEQ DDGENWVEIQ QVLRGHKARS RPFNAEMGLG QTDSDNPDYP DATA SEQUENCE GTISYVYSEE AARGLYTQWV RMMTSPDWAA LDATR 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 17 W HA 0.000 nan 4.660 nan 0.000 0.303 17 W C 0.000 176.509 176.519 -0.016 0.000 1.175 17 W CA 0.000 57.344 57.345 -0.001 0.000 1.226 17 W CB 0.000 29.463 29.460 0.005 0.000 1.126 18 A N 1.972 124.933 122.820 0.234 0.000 2.293 18 A HA 0.465 4.784 4.320 -0.000 0.000 0.302 18 A C 0.859 178.525 177.584 0.136 0.000 1.119 18 A CA -0.093 52.021 52.037 0.130 0.000 0.823 18 A CB 0.734 19.772 19.000 0.064 0.000 1.097 18 A HN 0.671 nan 8.150 nan 0.000 0.491 19 D N 1.251 121.688 120.400 0.061 0.000 2.133 19 D HA -0.172 4.468 4.640 -0.000 0.000 0.195 19 D C 2.118 178.441 176.300 0.038 0.000 0.997 19 D CA 2.285 56.298 54.000 0.022 0.000 0.840 19 D CB -0.225 40.572 40.800 -0.005 0.000 0.947 19 D HN 0.627 nan 8.370 nan 0.000 0.452 20 A N 0.761 123.611 122.820 0.051 0.000 1.929 20 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 20 A C 1.795 179.434 177.584 0.092 0.000 1.176 20 A CA 1.501 53.569 52.037 0.052 0.000 0.628 20 A CB -0.319 18.703 19.000 0.037 0.000 0.816 20 A HN 0.029 nan 8.150 nan 0.000 0.444 21 D N 0.216 120.706 120.400 0.149 0.000 2.149 21 D HA -0.130 4.510 4.640 -0.000 0.000 0.198 21 D C 1.795 178.299 176.300 0.341 0.000 0.990 21 D CA 1.196 55.355 54.000 0.264 0.000 0.839 21 D CB -0.304 40.695 40.800 0.331 0.000 0.948 21 D HN 0.547 nan 8.370 nan 0.000 0.460 22 I N 0.923 121.631 120.570 0.231 0.000 2.353 22 I HA -0.179 3.990 4.170 -0.000 0.000 0.248 22 I C 2.424 178.574 176.117 0.056 0.000 1.119 22 I CA 0.773 62.098 61.300 0.041 0.000 1.417 22 I CB -0.149 37.777 38.000 -0.123 0.000 1.078 22 I HN -0.093 nan 8.210 nan 0.000 0.421 23 A N 0.310 123.158 122.820 0.047 0.000 2.015 23 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 23 A C 2.141 179.754 177.584 0.049 0.000 1.163 23 A CA 1.397 53.458 52.037 0.040 0.000 0.646 23 A CB -0.475 18.536 19.000 0.019 0.000 0.806 23 A HN 0.411 nan 8.150 nan 0.000 0.448 24 E N -0.215 120.022 120.200 0.062 0.000 2.347 24 E HA -0.028 4.322 4.350 -0.000 0.000 0.196 24 E C 1.643 178.260 176.600 0.027 0.000 1.008 24 E CA 0.349 56.778 56.400 0.047 0.000 0.852 24 E CB -0.191 29.547 29.700 0.063 0.000 0.783 24 E HN 0.645 nan 8.360 nan 0.000 0.505 25 L N 0.241 121.486 121.223 0.038 0.000 2.191 25 L HA -0.062 4.277 4.340 -0.000 0.000 0.212 25 L C 0.508 177.314 176.870 -0.106 0.000 1.103 25 L CA 0.525 55.343 54.840 -0.035 0.000 0.769 25 L CB 0.026 42.061 42.059 -0.041 0.000 0.908 25 L HN -0.066 nan 8.230 nan 0.000 0.438 26 V N -0.763 119.124 119.914 -0.044 0.000 2.656 26 V HA 0.354 4.474 4.120 -0.000 0.000 0.307 26 V C -1.173 174.901 176.094 -0.033 0.000 1.051 26 V CA -0.695 61.559 62.300 -0.078 0.000 0.893 26 V CB 2.328 34.137 31.823 -0.024 0.000 0.999 26 V HN -0.042 nan 8.190 nan 0.000 0.426 27 D N 2.440 122.812 120.400 -0.048 0.000 2.330 27 D HA 0.178 4.818 4.640 -0.000 0.000 0.249 27 D C 0.785 177.072 176.300 -0.021 0.000 1.306 27 D CA -0.302 53.682 54.000 -0.026 0.000 0.956 27 D CB 1.424 42.207 40.800 -0.028 0.000 1.261 27 D HN 0.796 nan 8.370 nan 0.000 0.544 28 E N 2.759 122.954 120.200 -0.009 0.000 2.427 28 E HA -0.107 4.243 4.350 -0.000 0.000 0.196 28 E C 1.363 177.960 176.600 -0.005 0.000 1.028 28 E CA 0.053 56.450 56.400 -0.005 0.000 0.864 28 E CB 0.339 30.037 29.700 -0.002 0.000 0.813 28 E HN 0.113 nan 8.360 nan 0.000 0.514 29 R N 1.104 121.602 120.500 -0.005 0.000 2.057 29 R HA -0.069 4.270 4.340 -0.000 0.000 0.229 29 R C 2.018 178.316 176.300 -0.003 0.000 1.136 29 R CA 2.144 58.243 56.100 -0.003 0.000 0.952 29 R CB -0.582 29.717 30.300 -0.001 0.000 0.848 29 R HN 0.397 nan 8.270 nan 0.000 0.430 30 T N -3.451 111.099 114.554 -0.006 0.000 3.040 30 T HA 0.232 4.582 4.350 -0.000 0.000 0.250 30 T C 0.808 175.504 174.700 -0.007 0.000 1.058 30 T CA 0.446 62.542 62.100 -0.006 0.000 0.988 30 T CB 0.461 69.325 68.868 -0.006 0.000 0.993 30 T HN 0.400 nan 8.240 nan 0.000 0.519 31 G N 2.521 111.315 108.800 -0.010 0.000 2.473 31 G HA2 -0.150 3.809 3.960 -0.000 0.000 0.289 31 G HA3 -0.150 3.809 3.960 -0.000 0.000 0.289 31 G C -0.488 174.403 174.900 -0.016 0.000 1.084 31 G CA -0.723 44.371 45.100 -0.010 0.000 1.215 31 G HN 0.588 nan 8.290 nan 0.000 0.527 32 R N -0.008 120.469 120.500 -0.038 0.000 2.574 32 R HA 0.624 4.963 4.340 -0.000 0.000 0.288 32 R C -0.389 175.838 176.300 -0.120 0.000 1.004 32 R CA -0.767 55.301 56.100 -0.054 0.000 0.895 32 R CB 1.818 32.090 30.300 -0.048 0.000 1.191 32 R HN 0.310 nan 8.270 nan 0.000 0.444 33 L N 1.648 122.782 121.223 -0.148 0.000 2.356 33 L HA 0.356 4.696 4.340 -0.000 0.000 0.277 33 L C -0.027 176.663 176.870 -0.301 0.000 0.996 33 L CA -0.905 53.761 54.840 -0.291 0.000 0.822 33 L CB 2.205 44.035 42.059 -0.381 0.000 1.256 33 L HN 0.402 nan 8.230 nan 0.000 0.413 34 D N 4.628 124.826 120.400 -0.336 0.000 2.343 34 D HA 0.148 4.788 4.640 -0.000 0.000 0.255 34 D C -1.804 174.241 176.300 -0.425 0.000 1.187 34 D CA -1.535 52.270 54.000 -0.324 0.000 0.875 34 D CB 2.148 42.818 40.800 -0.216 0.000 1.136 34 D HN 0.239 nan 8.370 nan 0.000 0.469 35 P HA -0.035 nan 4.420 nan 0.000 0.228 35 P C 0.967 178.178 177.300 -0.149 0.000 1.151 35 P CA 0.697 63.604 63.100 -0.321 0.000 0.770 35 P CB 0.224 31.620 31.700 -0.507 0.000 0.786 36 R N 0.045 120.430 120.500 -0.191 0.000 2.237 36 R HA -0.024 4.316 4.340 -0.000 0.000 0.219 36 R C 2.220 178.387 176.300 -0.223 0.000 1.080 36 R CA 0.782 56.817 56.100 -0.109 0.000 0.995 36 R CB -0.903 29.396 30.300 -0.001 0.000 0.875 36 R HN 0.356 nan 8.270 nan 0.000 0.462 37 I N -2.518 117.756 120.570 -0.494 0.000 2.567 37 I HA -0.215 3.955 4.170 -0.000 0.000 0.257 37 I C 0.837 176.550 176.117 -0.673 0.000 1.184 37 I CA 1.482 62.344 61.300 -0.731 0.000 1.451 37 I CB -0.258 36.954 38.000 -1.314 0.000 1.089 37 I HN 0.022 nan 8.210 nan 0.000 0.441 38 Y N 1.809 121.921 120.300 -0.314 0.000 2.462 38 Y HA 0.096 4.646 4.550 -0.000 0.000 0.261 38 Y C 2.517 178.364 175.900 -0.088 0.000 1.146 38 Y CA 0.821 58.760 58.100 -0.269 0.000 1.283 38 Y CB -0.141 38.179 38.460 -0.234 0.000 1.090 38 Y HN 0.376 nan 8.280 nan 0.000 0.526 39 T N -4.962 109.635 114.554 0.072 0.000 2.989 39 T HA 0.064 4.413 4.350 -0.000 0.000 0.250 39 T C 0.473 175.225 174.700 0.086 0.000 0.981 39 T CA -0.216 61.935 62.100 0.086 0.000 0.980 39 T CB -0.131 68.790 68.868 0.089 0.000 1.133 39 T HN 0.033 nan 8.240 nan 0.000 0.489 40 D N 2.001 122.456 120.400 0.092 0.000 2.417 40 D HA 0.029 4.669 4.640 -0.000 0.000 0.250 40 D C 0.683 177.092 176.300 0.181 0.000 1.166 40 D CA 0.076 54.168 54.000 0.153 0.000 0.881 40 D CB 1.106 42.022 40.800 0.192 0.000 1.164 40 D HN 0.234 nan 8.370 nan 0.000 0.467 41 E N 2.783 123.095 120.200 0.186 0.000 2.150 41 E HA -0.137 4.212 4.350 -0.000 0.000 0.193 41 E C 1.630 178.382 176.600 0.254 0.000 0.985 41 E CA 0.576 57.096 56.400 0.200 0.000 0.814 41 E CB 0.027 29.814 29.700 0.146 0.000 0.752 41 E HN 0.597 nan 8.360 nan 0.000 0.466 42 A N 1.195 124.172 122.820 0.261 0.000 1.929 42 A HA -0.056 4.264 4.320 -0.000 0.000 0.216 42 A C 2.306 180.006 177.584 0.193 0.000 1.176 42 A CA 0.639 52.839 52.037 0.272 0.000 0.628 42 A CB -0.535 18.710 19.000 0.409 0.000 0.816 42 A HN 0.134 nan 8.150 nan 0.000 0.444 43 L N -1.945 119.331 121.223 0.088 0.000 2.141 43 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 43 L C 2.540 179.492 176.870 0.137 0.000 1.094 43 L CA 1.494 56.311 54.840 -0.038 0.000 0.763 43 L CB -0.557 41.410 42.059 -0.152 0.000 0.908 43 L HN 0.611 nan 8.230 nan 0.000 0.437 44 Y N 1.243 121.613 120.300 0.117 0.000 2.163 44 Y HA -0.250 4.300 4.550 -0.000 0.000 0.288 44 Y C 2.442 178.424 175.900 0.137 0.000 1.136 44 Y CA 1.702 59.904 58.100 0.171 0.000 1.147 44 Y CB -0.117 38.431 38.460 0.147 0.000 0.987 44 Y HN 0.142 nan 8.280 nan 0.000 0.509 45 E N -0.159 120.089 120.200 0.080 0.000 2.085 45 E HA -0.331 4.019 4.350 -0.000 0.000 0.194 45 E C 2.203 178.761 176.600 -0.069 0.000 0.994 45 E CA 1.615 58.004 56.400 -0.017 0.000 0.801 45 E CB -0.202 29.549 29.700 0.085 0.000 0.743 45 E HN 0.605 nan 8.360 nan 0.000 0.453 46 Q N 0.690 120.473 119.800 -0.029 0.000 2.172 46 Q HA -0.178 4.162 4.340 -0.000 0.000 0.200 46 Q C 1.758 177.710 176.000 -0.079 0.000 0.964 46 Q CA 1.127 56.897 55.803 -0.055 0.000 0.855 46 Q CB 0.181 28.882 28.738 -0.061 0.000 0.918 46 Q HN 0.264 nan 8.270 nan 0.000 0.444 47 E N 0.201 120.374 120.200 -0.044 0.000 2.085 47 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 47 E C 2.002 178.648 176.600 0.076 0.000 0.994 47 E CA 1.380 57.813 56.400 0.055 0.000 0.801 47 E CB -0.110 29.770 29.700 0.299 0.000 0.743 47 E HN 0.411 nan 8.360 nan 0.000 0.453 48 L N 0.637 121.816 121.223 -0.074 0.000 2.083 48 L HA -0.213 4.127 4.340 -0.000 0.000 0.209 48 L C 2.673 179.556 176.870 0.022 0.000 1.083 48 L CA 1.322 56.145 54.840 -0.028 0.000 0.752 48 L CB -0.428 41.505 42.059 -0.211 0.000 0.899 48 L HN 0.223 nan 8.230 nan 0.000 0.433 49 E N 0.548 120.729 120.200 -0.032 0.000 2.016 49 E HA -0.165 4.185 4.350 -0.000 0.000 0.190 49 E C 2.230 178.811 176.600 -0.032 0.000 0.985 49 E CA 0.859 57.240 56.400 -0.032 0.000 0.802 49 E CB 0.132 29.804 29.700 -0.047 0.000 0.762 49 E HN 0.347 nan 8.360 nan 0.000 0.448 50 R N -0.496 119.963 120.500 -0.069 0.000 2.280 50 R HA 0.188 4.528 4.340 -0.000 0.000 0.195 50 R C 1.741 177.958 176.300 -0.137 0.000 0.935 50 R CA 0.254 56.282 56.100 -0.120 0.000 1.033 50 R CB 0.416 30.615 30.300 -0.169 0.000 0.964 50 R HN 0.314 nan 8.270 nan 0.000 0.489 51 I N -1.566 118.934 120.570 -0.117 0.000 3.632 51 I HA 0.004 4.174 4.170 -0.000 0.000 0.246 51 I C 1.044 177.005 176.117 -0.259 0.000 1.125 51 I CA 0.217 61.390 61.300 -0.212 0.000 1.519 51 I CB -0.001 37.796 38.000 -0.338 0.000 1.555 51 I HN -0.101 nan 8.210 nan 0.000 0.452 52 F N 1.171 121.071 119.950 -0.084 0.000 2.293 52 F HA -0.012 4.515 4.527 -0.000 0.000 0.300 52 F C 2.316 178.159 175.800 0.071 0.000 1.086 52 F CA 1.165 59.127 58.000 -0.062 0.000 1.375 52 F CB -0.606 38.314 39.000 -0.133 0.000 1.045 52 F HN 0.074 nan 8.300 nan 0.000 0.516 53 G N 0.117 109.044 108.800 0.212 0.000 2.813 53 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.209 53 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.209 53 G C 1.220 176.270 174.900 0.251 0.000 1.150 53 G CA 0.189 45.446 45.100 0.263 0.000 0.785 53 G HN 0.463 nan 8.290 nan 0.000 0.535 54 R N -1.095 119.497 120.500 0.152 0.000 2.508 54 R HA 0.338 4.678 4.340 -0.000 0.000 0.420 54 R C -0.568 175.858 176.300 0.210 0.000 0.866 54 R CA -0.273 55.943 56.100 0.194 0.000 1.103 54 R CB -0.055 30.403 30.300 0.263 0.000 1.657 54 R HN 0.048 nan 8.270 nan 0.000 0.562 55 S N 0.389 116.109 115.700 0.033 0.000 2.718 55 S HA 0.464 4.934 4.470 -0.000 0.000 0.300 55 S C -1.106 173.312 174.600 -0.303 0.000 1.117 55 S CA -0.608 57.581 58.200 -0.019 0.000 1.002 55 S CB 0.803 64.051 63.200 0.079 0.000 1.092 55 S HN 0.257 nan 8.310 nan 0.000 0.542 56 W N 1.684 122.714 121.300 -0.451 0.000 2.316 56 W HA 0.608 5.268 4.660 -0.000 0.000 0.311 56 W C -0.667 175.957 176.519 0.175 0.000 1.217 56 W CA -0.377 56.841 57.345 -0.212 0.000 1.199 56 W CB 0.292 29.497 29.460 -0.424 0.000 1.202 56 W HN 0.254 nan 8.180 nan 0.000 0.528 57 L N 4.485 125.980 121.223 0.454 0.000 2.431 57 L HA 0.374 4.714 4.340 -0.000 0.000 0.266 57 L C -0.556 176.355 176.870 0.068 0.000 0.978 57 L CA -1.483 53.526 54.840 0.283 0.000 0.822 57 L CB 1.438 43.575 42.059 0.131 0.000 1.310 57 L HN 0.158 nan 8.230 nan 0.000 0.409 58 L N 3.420 124.533 121.223 -0.183 0.000 2.534 58 L HA 0.069 4.408 4.340 -0.000 0.000 0.271 58 L C 0.823 177.569 176.870 -0.207 0.000 1.178 58 L CA 0.849 55.392 54.840 -0.494 0.000 0.907 58 L CB 0.478 42.322 42.059 -0.360 0.000 1.164 58 L HN 0.646 nan 8.230 nan 0.000 0.482 59 M N 3.445 122.928 119.600 -0.196 0.000 2.492 59 M HA 0.373 4.853 4.480 -0.000 0.000 0.255 59 M C 0.938 177.213 176.300 -0.041 0.000 1.139 59 M CA 0.737 55.987 55.300 -0.083 0.000 1.096 59 M CB -0.515 32.038 32.600 -0.078 0.000 1.360 59 M HN 0.825 nan 8.290 nan 0.000 0.480 60 G N -0.811 107.958 108.800 -0.051 0.000 2.295 60 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.155 60 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.155 60 G C -1.260 173.681 174.900 0.069 0.000 1.307 60 G CA -0.719 44.374 45.100 -0.011 0.000 1.140 60 G HN 0.376 nan 8.290 nan 0.000 0.470 61 H N 0.762 119.756 119.070 -0.126 0.000 2.768 61 H HA 0.473 5.029 4.556 -0.000 0.000 0.371 61 H C 1.074 176.365 175.328 -0.061 0.000 1.151 61 H CA -0.019 56.007 56.048 -0.037 0.000 1.165 61 H CB 2.245 32.014 29.762 0.013 0.000 1.722 61 H HN 0.645 nan 8.280 nan 0.000 0.543 62 E N 0.949 120.992 120.200 -0.263 0.000 2.097 62 E HA -0.168 4.182 4.350 -0.000 0.000 0.196 62 E C 1.466 178.086 176.600 0.033 0.000 1.000 62 E CA 2.126 58.456 56.400 -0.116 0.000 0.804 62 E CB 0.181 29.769 29.700 -0.187 0.000 0.740 62 E HN 0.697 nan 8.360 nan 0.000 0.454 63 T N -1.671 113.020 114.554 0.228 0.000 3.118 63 T HA -0.044 4.306 4.350 -0.000 0.000 0.260 63 T C 1.621 176.355 174.700 0.057 0.000 1.139 63 T CA 0.405 62.597 62.100 0.154 0.000 1.085 63 T CB 0.061 69.041 68.868 0.186 0.000 0.934 63 T HN 0.095 nan 8.240 nan 0.000 0.518 64 Q N 1.058 120.874 119.800 0.027 0.000 2.172 64 Q HA 0.157 4.497 4.340 -0.000 0.000 0.200 64 Q C 1.001 176.968 176.000 -0.055 0.000 0.964 64 Q CA 0.849 56.611 55.803 -0.068 0.000 0.855 64 Q CB -0.280 28.364 28.738 -0.157 0.000 0.918 64 Q HN 0.838 nan 8.270 nan 0.000 0.444 65 I N -3.070 117.485 120.570 -0.024 0.000 2.859 65 I HA 0.296 4.465 4.170 -0.000 0.000 0.296 65 I C -2.310 173.812 176.117 0.009 0.000 1.300 65 I CA -2.008 59.286 61.300 -0.010 0.000 1.020 65 I CB 1.117 39.123 38.000 0.010 0.000 1.823 65 I HN -0.178 nan 8.210 nan 0.000 0.599 66 P HA 0.007 nan 4.420 nan 0.000 0.219 66 P C 0.185 177.494 177.300 0.016 0.000 1.154 66 P CA 1.042 64.149 63.100 0.012 0.000 0.826 66 P CB 0.370 32.076 31.700 0.010 0.000 0.795 67 K N 0.184 120.595 120.400 0.017 0.000 2.095 67 K HA 0.580 4.900 4.320 -0.000 0.000 0.252 67 K C 0.142 176.765 176.600 0.039 0.000 0.977 67 K CA -0.894 55.406 56.287 0.023 0.000 0.900 67 K CB 1.132 33.642 32.500 0.017 0.000 1.060 67 K HN -0.112 nan 8.250 nan 0.000 0.449 68 A N 0.576 123.419 122.820 0.039 0.000 2.520 68 A HA 0.397 4.717 4.320 -0.000 0.000 0.245 68 A C 1.151 178.774 177.584 0.065 0.000 1.072 68 A CA 0.919 52.986 52.037 0.051 0.000 0.761 68 A CB -0.794 18.229 19.000 0.037 0.000 1.004 68 A HN 0.933 nan 8.150 nan 0.000 0.499 69 G N 2.044 110.903 108.800 0.098 0.000 2.213 69 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.236 69 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.236 69 G C -0.087 174.951 174.900 0.229 0.000 0.991 69 G CA 0.240 45.420 45.100 0.133 0.000 0.629 69 G HN 0.798 nan 8.290 nan 0.000 0.517 70 D N 1.070 121.567 120.400 0.161 0.000 2.383 70 D HA 0.544 5.184 4.640 -0.000 0.000 0.252 70 D C 0.433 176.858 176.300 0.208 0.000 1.166 70 D CA 0.300 54.371 54.000 0.119 0.000 0.879 70 D CB 0.274 41.093 40.800 0.032 0.000 1.164 70 D HN 0.483 nan 8.370 nan 0.000 0.462 71 F N 0.636 120.644 119.950 0.098 0.000 2.577 71 F HA 0.688 5.215 4.527 -0.000 0.000 0.318 71 F C -0.653 175.161 175.800 0.023 0.000 1.065 71 F CA -1.308 56.739 58.000 0.079 0.000 0.929 71 F CB 1.182 40.279 39.000 0.161 0.000 1.237 71 F HN 0.162 nan 8.300 nan 0.000 0.468 72 M N 1.314 120.978 119.600 0.105 0.000 2.575 72 M HA 0.671 5.151 4.480 -0.000 0.000 0.284 72 M C -1.191 175.181 176.300 0.120 0.000 1.253 72 M CA -0.681 54.643 55.300 0.040 0.000 0.861 72 M CB 2.302 34.889 32.600 -0.022 0.000 1.733 72 M HN 0.790 nan 8.290 nan 0.000 0.462 73 T N -0.732 113.903 114.554 0.134 0.000 2.902 73 T HA 0.661 5.010 4.350 -0.000 0.000 0.280 73 T C -0.436 174.364 174.700 0.166 0.000 0.992 73 T CA -0.527 61.619 62.100 0.077 0.000 1.015 73 T CB 1.699 70.617 68.868 0.085 0.000 1.044 73 T HN 0.784 nan 8.240 nan 0.000 0.520 74 N N -0.978 117.678 118.700 -0.074 0.000 3.364 74 N HA 0.365 5.104 4.740 -0.000 0.000 0.294 74 N C -2.087 173.055 175.510 -0.612 0.000 1.562 74 N CA -0.565 52.350 53.050 -0.225 0.000 0.862 74 N CB 1.650 40.073 38.487 -0.107 0.000 1.691 74 N HN 0.729 nan 8.380 nan 0.000 0.572 75 Y N 0.427 120.288 120.300 -0.732 0.000 2.512 75 Y HA 0.553 5.102 4.550 -0.000 0.000 0.348 75 Y C -0.087 175.596 175.900 -0.362 0.000 0.990 75 Y CA -0.666 57.026 58.100 -0.680 0.000 1.033 75 Y CB 1.971 39.708 38.460 -1.206 0.000 1.259 75 Y HN 0.241 nan 8.280 nan 0.000 0.461 76 M N 3.257 122.845 119.600 -0.020 0.000 2.023 76 M HA 0.419 4.899 4.480 -0.000 0.000 0.325 76 M C 0.610 176.969 176.300 0.100 0.000 0.963 76 M CA -0.203 55.150 55.300 0.089 0.000 0.928 76 M CB 0.960 33.634 32.600 0.122 0.000 1.429 76 M HN 1.008 nan 8.290 nan 0.000 0.404 77 G N 2.970 111.721 108.800 -0.082 0.000 2.565 77 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.295 77 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.295 77 G C 0.256 175.031 174.900 -0.208 0.000 1.165 77 G CA 0.236 45.099 45.100 -0.395 0.000 0.977 77 G HN 0.743 nan 8.290 nan 0.000 0.546 78 E N 1.501 121.644 120.200 -0.096 0.000 2.499 78 E HA 0.173 4.523 4.350 -0.000 0.000 0.199 78 E C -0.643 176.054 176.600 0.161 0.000 1.016 78 E CA -0.158 56.247 56.400 0.009 0.000 0.933 78 E CB 0.312 30.014 29.700 0.003 0.000 1.050 78 E HN 0.389 nan 8.360 nan 0.000 0.462 79 D N 3.214 123.705 120.400 0.152 0.000 2.313 79 D HA 0.143 4.783 4.640 -0.000 0.000 0.239 79 D C -2.298 173.992 176.300 -0.016 0.000 1.142 79 D CA -1.577 52.487 54.000 0.107 0.000 0.847 79 D CB 1.547 42.437 40.800 0.150 0.000 1.082 79 D HN 0.028 nan 8.370 nan 0.000 0.480 80 P HA 0.099 nan 4.420 nan 0.000 0.279 80 P C -0.384 176.696 177.300 -0.367 0.000 1.239 80 P CA -0.431 62.247 63.100 -0.704 0.000 0.789 80 P CB 1.408 32.760 31.700 -0.581 0.000 0.933 81 V N 0.174 119.841 119.914 -0.412 0.000 3.040 81 V HA 0.622 4.742 4.120 -0.000 0.000 0.312 81 V C -0.334 175.514 176.094 -0.410 0.000 1.115 81 V CA -1.135 60.979 62.300 -0.311 0.000 0.998 81 V CB 2.358 34.039 31.823 -0.238 0.000 1.042 81 V HN 0.307 nan 8.190 nan 0.000 0.433 82 M N 2.616 121.838 119.600 -0.630 0.000 2.205 82 M HA 0.557 5.037 4.480 -0.000 0.000 0.344 82 M C -1.016 174.970 176.300 -0.524 0.000 1.085 82 M CA -0.504 54.380 55.300 -0.693 0.000 1.001 82 M CB 1.757 33.612 32.600 -1.241 0.000 1.626 82 M HN 0.626 nan 8.290 nan 0.000 0.442 83 V N 4.702 124.483 119.914 -0.223 0.000 2.328 83 V HA 0.504 4.624 4.120 -0.000 0.000 0.278 83 V C -0.230 175.886 176.094 0.036 0.000 1.021 83 V CA -0.645 61.601 62.300 -0.090 0.000 0.838 83 V CB 1.414 33.208 31.823 -0.049 0.000 0.999 83 V HN 0.641 nan 8.190 nan 0.000 0.447 84 V N 4.595 124.562 119.914 0.088 0.000 2.569 84 V HA 0.490 4.610 4.120 -0.000 0.000 0.301 84 V C -0.044 176.158 176.094 0.179 0.000 1.044 84 V CA -0.959 61.469 62.300 0.213 0.000 0.874 84 V CB 2.018 34.043 31.823 0.338 0.000 1.002 84 V HN 0.865 nan 8.190 nan 0.000 0.424 85 R N 4.169 124.763 120.500 0.156 0.000 2.401 85 R HA 0.340 4.680 4.340 -0.000 0.000 0.299 85 R C 0.141 176.513 176.300 0.119 0.000 1.064 85 R CA 0.194 56.362 56.100 0.112 0.000 1.000 85 R CB 0.449 30.797 30.300 0.081 0.000 0.973 85 R HN 0.672 nan 8.270 nan 0.000 0.438 86 Q N 3.233 123.092 119.800 0.098 0.000 2.185 86 Q HA 0.151 4.491 4.340 -0.000 0.000 0.225 86 Q C 0.472 176.507 176.000 0.058 0.000 0.983 86 Q CA -0.341 55.513 55.803 0.085 0.000 0.950 86 Q CB 0.565 29.352 28.738 0.080 0.000 1.176 86 Q HN 0.573 nan 8.270 nan 0.000 0.510 87 K N 0.777 121.205 120.400 0.046 0.000 2.211 87 K HA -0.130 4.189 4.320 -0.000 0.000 0.203 87 K C 1.096 177.712 176.600 0.027 0.000 1.050 87 K CA 1.329 57.635 56.287 0.032 0.000 0.945 87 K CB 0.074 32.588 32.500 0.023 0.000 0.732 87 K HN 0.493 nan 8.250 nan 0.000 0.451 88 N N -0.477 118.241 118.700 0.029 0.000 2.322 88 N HA 0.038 4.778 4.740 -0.000 0.000 0.194 88 N C 0.970 176.494 175.510 0.024 0.000 1.126 88 N CA 0.782 53.846 53.050 0.023 0.000 0.845 88 N CB 0.712 39.213 38.487 0.022 0.000 0.976 88 N HN 0.216 nan 8.380 nan 0.000 0.475 89 G N -0.175 108.643 108.800 0.029 0.000 2.241 89 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.244 89 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.244 89 G C -0.165 174.754 174.900 0.032 0.000 0.998 89 G CA 0.193 45.309 45.100 0.026 0.000 0.621 89 G HN 0.593 nan 8.290 nan 0.000 0.519 90 E N 0.469 120.693 120.200 0.039 0.000 2.481 90 E HA 0.276 4.626 4.350 -0.000 0.000 0.263 90 E C 0.124 176.761 176.600 0.061 0.000 0.992 90 E CA -0.016 56.413 56.400 0.049 0.000 0.938 90 E CB 0.128 29.861 29.700 0.055 0.000 0.933 90 E HN 0.411 nan 8.360 nan 0.000 0.453 91 I N 5.187 125.793 120.570 0.060 0.000 2.312 91 I HA 0.263 4.432 4.170 -0.000 0.000 0.290 91 I C 0.418 176.585 176.117 0.085 0.000 1.008 91 I CA -0.485 60.855 61.300 0.068 0.000 1.226 91 I CB 1.057 39.084 38.000 0.045 0.000 1.371 91 I HN 0.302 nan 8.210 nan 0.000 0.468 92 R N 5.019 125.590 120.500 0.119 0.000 2.540 92 R HA 0.699 5.039 4.340 -0.000 0.000 0.287 92 R C -1.096 175.272 176.300 0.114 0.000 0.980 92 R CA -0.840 55.354 56.100 0.156 0.000 0.966 92 R CB 2.533 32.987 30.300 0.256 0.000 1.106 92 R HN 0.304 nan 8.270 nan 0.000 0.480 93 V N 4.900 124.863 119.914 0.082 0.000 2.483 93 V HA 0.486 4.606 4.120 -0.000 0.000 0.297 93 V C -0.890 175.238 176.094 0.057 0.000 1.027 93 V CA -0.698 61.565 62.300 -0.062 0.000 0.855 93 V CB 1.184 32.910 31.823 -0.160 0.000 0.995 93 V HN 0.671 nan 8.190 nan 0.000 0.424 94 F N 3.437 123.376 119.950 -0.018 0.000 2.588 94 F HA 0.788 5.315 4.527 -0.000 0.000 0.310 94 F C -0.874 174.973 175.800 0.078 0.000 1.082 94 F CA -1.669 56.372 58.000 0.069 0.000 0.929 94 F CB 1.266 40.291 39.000 0.042 0.000 1.254 94 F HN 0.339 nan 8.300 nan 0.000 0.455 95 L N 2.651 124.111 121.223 0.395 0.000 2.615 95 L HA 0.019 4.359 4.340 -0.000 0.000 0.284 95 L C 0.634 177.553 176.870 0.082 0.000 1.237 95 L CA 0.844 55.809 54.840 0.209 0.000 0.905 95 L CB -0.026 42.114 42.059 0.134 0.000 1.149 95 L HN 0.910 nan 8.230 nan 0.000 0.499 96 N N 4.336 122.988 118.700 -0.080 0.000 3.259 96 N HA 0.060 4.800 4.740 -0.000 0.000 0.308 96 N C -0.684 174.776 175.510 -0.082 0.000 1.334 96 N CA -0.089 52.875 53.050 -0.143 0.000 1.202 96 N CB 0.008 38.354 38.487 -0.235 0.000 1.485 96 N HN 0.656 nan 8.380 nan 0.000 0.549 97 Q N 1.912 121.693 119.800 -0.033 0.000 2.269 97 Q HA 0.158 4.498 4.340 -0.000 0.000 0.263 97 Q C -1.268 174.731 176.000 -0.002 0.000 0.983 97 Q CA -0.721 55.071 55.803 -0.018 0.000 0.777 97 Q CB 1.378 30.112 28.738 -0.005 0.000 1.273 97 Q HN 0.382 nan 8.270 nan 0.000 0.440 98 C N 4.060 123.363 119.300 0.005 0.000 2.653 98 C HA 0.242 4.702 4.460 -0.000 0.000 0.421 98 C C 1.454 176.504 174.990 0.101 0.000 1.334 98 C CA -0.011 59.060 59.018 0.089 0.000 1.885 98 C CB -0.049 27.762 27.740 0.118 0.000 2.645 98 C HN 1.025 nan 8.230 nan 0.000 0.601 99 R N 1.585 122.209 120.500 0.207 0.000 2.276 99 R HA -0.013 4.326 4.340 -0.000 0.000 0.196 99 R C 1.938 178.294 176.300 0.094 0.000 0.961 99 R CA 0.546 56.788 56.100 0.236 0.000 1.024 99 R CB -0.336 30.260 30.300 0.492 0.000 0.940 99 R HN 0.902 nan 8.270 nan 0.000 0.480 100 H N 0.272 119.089 119.070 -0.423 0.000 2.269 100 H HA -0.068 4.488 4.556 -0.000 0.000 0.299 100 H C 0.907 176.059 175.328 -0.293 0.000 1.058 100 H CA 1.320 56.930 56.048 -0.729 0.000 1.246 100 H CB 0.420 29.296 29.762 -1.477 0.000 1.376 100 H HN -0.117 nan 8.280 nan 0.000 0.503 101 R N -1.019 119.293 120.500 -0.314 0.000 2.582 101 R HA 0.177 4.517 4.340 -0.000 0.000 0.453 101 R C 0.164 176.451 176.300 -0.022 0.000 0.969 101 R CA 0.619 56.587 56.100 -0.219 0.000 1.113 101 R CB 0.722 30.799 30.300 -0.371 0.000 1.507 101 R HN 0.677 nan 8.270 nan 0.000 0.587 102 G N 0.454 109.248 108.800 -0.009 0.000 2.175 102 G HA2 -0.324 3.635 3.960 -0.000 0.000 0.244 102 G HA3 -0.324 3.635 3.960 -0.000 0.000 0.244 102 G C 0.140 175.047 174.900 0.013 0.000 0.982 102 G CA 0.307 45.414 45.100 0.012 0.000 0.641 102 G HN 0.286 nan 8.290 nan 0.000 0.527 103 M N 1.047 120.668 119.600 0.035 0.000 2.250 103 M HA 0.526 5.006 4.480 -0.000 0.000 0.325 103 M C 0.849 177.145 176.300 -0.007 0.000 1.084 103 M CA -0.726 54.581 55.300 0.011 0.000 1.161 103 M CB 0.396 33.027 32.600 0.051 0.000 1.481 103 M HN 0.364 nan 8.290 nan 0.000 0.449 104 R N 3.929 124.411 120.500 -0.029 0.000 2.296 104 R HA 0.225 4.565 4.340 -0.000 0.000 0.323 104 R C 0.418 176.687 176.300 -0.052 0.000 1.067 104 R CA 0.115 56.186 56.100 -0.049 0.000 0.946 104 R CB -0.162 30.108 30.300 -0.049 0.000 0.991 104 R HN 0.934 nan 8.270 nan 0.000 0.448 105 I N 2.738 123.254 120.570 -0.090 0.000 2.335 105 I HA -0.218 3.952 4.170 -0.000 0.000 0.251 105 I C 0.869 176.917 176.117 -0.116 0.000 1.129 105 I CA 0.972 62.211 61.300 -0.101 0.000 1.402 105 I CB 0.002 37.873 38.000 -0.216 0.000 1.069 105 I HN 0.590 nan 8.210 nan 0.000 0.424 106 C N -0.019 119.166 119.300 -0.192 0.000 2.701 106 C HA 0.448 4.908 4.460 -0.000 0.000 0.336 106 C C 0.908 175.843 174.990 -0.092 0.000 1.123 106 C CA -0.749 58.158 59.018 -0.186 0.000 1.326 106 C CB 1.267 28.705 27.740 -0.503 0.000 1.833 106 C HN 0.336 nan 8.230 nan 0.000 0.473 107 R N 2.817 123.316 120.500 -0.001 0.000 2.397 107 R HA 0.416 4.755 4.340 -0.000 0.000 0.241 107 R C 0.856 177.204 176.300 0.080 0.000 0.914 107 R CA 0.466 56.585 56.100 0.031 0.000 1.071 107 R CB 0.542 30.860 30.300 0.030 0.000 1.116 107 R HN 0.781 nan 8.270 nan 0.000 0.524 108 A N 0.687 123.592 122.820 0.143 0.000 2.322 108 A HA 0.155 4.474 4.320 -0.000 0.000 0.269 108 A C 0.164 177.877 177.584 0.215 0.000 1.094 108 A CA -0.472 51.679 52.037 0.190 0.000 0.807 108 A CB 0.434 19.601 19.000 0.279 0.000 1.047 108 A HN 0.074 nan 8.150 nan 0.000 0.487 109 D N 0.337 120.804 120.400 0.112 0.000 2.224 109 D HA 0.218 4.858 4.640 -0.000 0.000 0.205 109 D C 0.907 177.205 176.300 -0.003 0.000 0.965 109 D CA 1.922 55.959 54.000 0.061 0.000 0.852 109 D CB 0.185 40.970 40.800 -0.024 0.000 0.947 109 D HN 0.806 nan 8.370 nan 0.000 0.494 110 G N -1.856 106.843 108.800 -0.169 0.000 2.451 110 G HA2 0.511 4.470 3.960 -0.000 0.000 0.292 110 G HA3 0.511 4.470 3.960 -0.000 0.000 0.292 110 G C -0.516 173.834 174.900 -0.917 0.000 1.427 110 G CA -0.079 44.575 45.100 -0.743 0.000 0.792 110 G HN 0.401 nan 8.290 nan 0.000 0.498 111 G N -0.629 107.455 108.800 -1.194 0.000 2.398 111 G HA2 0.426 4.386 3.960 -0.000 0.000 0.251 111 G HA3 0.426 4.386 3.960 -0.000 0.000 0.251 111 G C -1.841 172.854 174.900 -0.341 0.000 1.277 111 G CA 0.001 44.775 45.100 -0.544 0.000 0.927 111 G HN 1.160 nan 8.290 nan 0.000 0.477 112 N N 0.453 119.176 118.700 0.038 0.000 2.352 112 N HA 0.668 5.408 4.740 -0.000 0.000 0.291 112 N C -0.731 174.932 175.510 0.254 0.000 1.040 112 N CA 0.302 53.453 53.050 0.168 0.000 0.864 112 N CB 1.919 40.445 38.487 0.066 0.000 1.440 112 N HN 1.236 nan 8.380 nan 0.000 0.483 113 A N 2.936 125.905 122.820 0.248 0.000 2.435 113 A HA 0.474 4.794 4.320 -0.000 0.000 0.304 113 A C 0.209 177.695 177.584 -0.164 0.000 1.064 113 A CA -0.515 51.513 52.037 -0.015 0.000 0.727 113 A CB 1.576 20.415 19.000 -0.268 0.000 1.284 113 A HN 0.688 nan 8.150 nan 0.000 0.415 114 K N 0.220 120.511 120.400 -0.182 0.000 2.356 114 K HA 0.197 4.517 4.320 -0.000 0.000 0.195 114 K C 0.266 176.722 176.600 -0.239 0.000 1.037 114 K CA 1.170 57.365 56.287 -0.154 0.000 1.014 114 K CB 0.284 32.735 32.500 -0.081 0.000 0.815 114 K HN 0.882 nan 8.250 nan 0.000 0.507 115 S N -1.397 114.060 115.700 -0.405 0.000 2.636 115 S HA 0.517 4.987 4.470 -0.000 0.000 0.266 115 S C -1.366 172.863 174.600 -0.617 0.000 1.147 115 S CA -1.193 56.753 58.200 -0.423 0.000 0.815 115 S CB 0.668 63.784 63.200 -0.139 0.000 1.119 115 S HN -0.036 nan 8.310 nan 0.000 0.470 116 F N 0.472 120.471 119.950 0.082 0.000 2.540 116 F HA 0.674 5.201 4.527 -0.000 0.000 0.317 116 F C 0.162 176.068 175.800 0.176 0.000 1.104 116 F CA -0.544 57.504 58.000 0.080 0.000 0.913 116 F CB 2.815 41.840 39.000 0.042 0.000 1.170 116 F HN 0.599 nan 8.300 nan 0.000 0.450 117 T N 1.506 116.253 114.554 0.322 0.000 2.807 117 T HA 0.192 4.542 4.350 -0.000 0.000 0.279 117 T C -0.812 174.048 174.700 0.268 0.000 0.993 117 T CA -0.529 61.739 62.100 0.280 0.000 0.970 117 T CB 1.454 70.423 68.868 0.169 0.000 0.950 117 T HN 0.786 nan 8.240 nan 0.000 0.441 118 C N 3.809 123.304 119.300 0.324 0.000 2.648 118 C HA 0.205 4.665 4.460 -0.000 0.000 0.415 118 C C 2.133 177.236 174.990 0.189 0.000 1.366 118 C CA 0.127 59.297 59.018 0.255 0.000 1.756 118 C CB -1.039 26.892 27.740 0.318 0.000 2.549 118 C HN 1.059 nan 8.230 nan 0.000 0.597 119 S N 4.197 119.978 115.700 0.135 0.000 2.561 119 S HA -0.096 4.374 4.470 -0.000 0.000 0.225 119 S C 1.390 176.061 174.600 0.119 0.000 0.977 119 S CA 0.662 58.926 58.200 0.105 0.000 0.926 119 S CB -0.387 62.850 63.200 0.062 0.000 0.769 119 S HN 0.953 nan 8.310 nan 0.000 0.533 120 Y N 1.573 121.827 120.300 -0.077 0.000 2.163 120 Y HA 0.014 4.563 4.550 -0.000 0.000 0.288 120 Y C 1.669 177.349 175.900 -0.366 0.000 1.112 120 Y CA 1.110 59.045 58.100 -0.275 0.000 1.104 120 Y CB 0.290 38.518 38.460 -0.386 0.000 1.016 120 Y HN 0.413 nan 8.280 nan 0.000 0.497 121 H N -1.505 117.641 119.070 0.126 0.000 2.916 121 H HA 0.289 4.845 4.556 -0.000 0.000 0.262 121 H C 0.903 176.354 175.328 0.204 0.000 1.178 121 H CA 0.374 56.482 56.048 0.100 0.000 1.090 121 H CB 1.103 30.904 29.762 0.065 0.000 1.657 121 H HN 0.489 nan 8.280 nan 0.000 0.601 122 G N 0.439 109.409 108.800 0.284 0.000 2.147 122 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.244 122 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.244 122 G C -0.452 174.629 174.900 0.300 0.000 1.005 122 G CA -0.283 44.963 45.100 0.243 0.000 0.713 122 G HN 0.218 nan 8.290 nan 0.000 0.515 123 W N 0.678 122.007 121.300 0.049 0.000 2.308 123 W HA 0.613 5.273 4.660 -0.000 0.000 0.324 123 W C 0.573 177.005 176.519 -0.145 0.000 1.387 123 W CA -0.223 57.059 57.345 -0.104 0.000 1.250 123 W CB 0.371 29.779 29.460 -0.086 0.000 1.257 123 W HN 0.664 nan 8.180 nan 0.000 0.554 124 A N 4.586 127.305 122.820 -0.168 0.000 2.325 124 A HA 0.852 5.172 4.320 -0.000 0.000 0.333 124 A C -1.829 175.517 177.584 -0.396 0.000 1.155 124 A CA -0.515 51.452 52.037 -0.116 0.000 0.814 124 A CB 0.840 19.795 19.000 -0.075 0.000 1.206 124 A HN 0.503 nan 8.150 nan 0.000 0.482 125 Y N 0.255 120.603 120.300 0.080 0.000 2.512 125 Y HA 0.427 4.977 4.550 -0.000 0.000 0.348 125 Y C 0.107 176.027 175.900 0.033 0.000 0.990 125 Y CA -1.000 57.133 58.100 0.055 0.000 1.033 125 Y CB 1.702 40.219 38.460 0.095 0.000 1.259 125 Y HN 0.885 nan 8.280 nan 0.000 0.461 126 D N -1.811 118.665 120.400 0.127 0.000 2.414 126 D HA 0.108 4.748 4.640 -0.000 0.000 0.251 126 D C 1.097 177.474 176.300 0.129 0.000 1.252 126 D CA -0.192 53.846 54.000 0.065 0.000 0.999 126 D CB 0.252 41.066 40.800 0.022 0.000 1.093 126 D HN 0.597 nan 8.370 nan 0.000 0.515 127 T N -4.468 110.134 114.554 0.081 0.000 3.155 127 T HA 0.080 4.429 4.350 -0.000 0.000 0.264 127 T C 1.574 176.470 174.700 0.327 0.000 1.160 127 T CA 0.440 62.666 62.100 0.210 0.000 1.075 127 T CB -0.689 68.247 68.868 0.114 0.000 0.921 127 T HN 0.580 nan 8.240 nan 0.000 0.533 128 G N 0.044 108.944 108.800 0.166 0.000 3.126 128 G HA2 0.460 4.420 3.960 -0.000 0.000 0.224 128 G HA3 0.460 4.420 3.960 -0.000 0.000 0.224 128 G C 1.079 175.836 174.900 -0.238 0.000 1.142 128 G CA -0.124 45.046 45.100 0.116 0.000 0.759 128 G HN 1.009 nan 8.290 nan 0.000 0.550 129 G N 0.347 108.835 108.800 -0.520 0.000 2.160 129 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.244 129 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.244 129 G C 0.003 174.713 174.900 -0.317 0.000 1.022 129 G CA -0.177 44.264 45.100 -1.099 0.000 0.741 129 G HN 0.447 nan 8.290 nan 0.000 0.508 130 N N 0.028 118.685 118.700 -0.073 0.000 2.472 130 N HA 0.372 5.112 4.740 -0.000 0.000 0.277 130 N C 0.057 175.610 175.510 0.073 0.000 1.081 130 N CA -0.543 52.516 53.050 0.015 0.000 0.973 130 N CB 1.846 40.325 38.487 -0.013 0.000 1.105 130 N HN 0.215 nan 8.380 nan 0.000 0.470 131 L N 3.802 125.040 121.223 0.024 0.000 2.456 131 L HA 0.033 4.373 4.340 -0.000 0.000 0.277 131 L C 0.981 177.704 176.870 -0.244 0.000 1.124 131 L CA 0.206 54.891 54.840 -0.259 0.000 0.880 131 L CB 0.261 42.196 42.059 -0.206 0.000 1.192 131 L HN 0.465 nan 8.230 nan 0.000 0.463 132 V N 1.375 121.125 119.914 -0.273 0.000 3.431 132 V HA 0.445 4.565 4.120 -0.000 0.000 0.253 132 V C 0.590 176.544 176.094 -0.233 0.000 1.184 132 V CA 0.760 62.943 62.300 -0.195 0.000 1.104 132 V CB -0.390 31.359 31.823 -0.122 0.000 0.799 132 V HN 0.840 nan 8.190 nan 0.000 0.462 133 S N -1.029 114.481 115.700 -0.316 0.000 2.565 133 S HA 0.795 5.265 4.470 -0.000 0.000 0.269 133 S C -1.333 172.990 174.600 -0.461 0.000 1.153 133 S CA -0.442 57.563 58.200 -0.325 0.000 0.835 133 S CB 2.231 65.301 63.200 -0.217 0.000 1.122 133 S HN 0.457 nan 8.310 nan 0.000 0.462 134 V N 2.238 121.860 119.914 -0.486 0.000 2.524 134 V HA 0.505 4.625 4.120 -0.000 0.000 0.297 134 V C -2.659 173.243 176.094 -0.320 0.000 1.035 134 V CA -1.761 60.152 62.300 -0.645 0.000 0.867 134 V CB 1.629 32.830 31.823 -1.037 0.000 1.004 134 V HN 0.852 nan 8.190 nan 0.000 0.426 135 P HA 0.188 nan 4.420 nan 0.000 0.264 135 P C -0.251 176.904 177.300 -0.242 0.000 1.183 135 P CA 0.200 63.078 63.100 -0.370 0.000 0.763 135 P CB -0.080 31.396 31.700 -0.374 0.000 0.807 136 F N 0.127 120.093 119.950 0.027 0.000 2.969 136 F HA -0.208 4.319 4.527 -0.000 0.000 0.273 136 F C 1.542 177.369 175.800 0.044 0.000 0.986 136 F CA 0.657 58.670 58.000 0.022 0.000 0.926 136 F CB -2.522 36.487 39.000 0.016 0.000 0.887 136 F HN 0.472 nan 8.300 nan 0.000 0.816 137 E N 0.461 120.731 120.200 0.118 0.000 2.106 137 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 137 E C 1.870 178.526 176.600 0.094 0.000 0.984 137 E CA 1.478 57.940 56.400 0.103 0.000 0.806 137 E CB 0.179 29.851 29.700 -0.047 0.000 0.750 137 E HN 0.693 nan 8.360 nan 0.000 0.458 138 E N 0.624 120.865 120.200 0.068 0.000 2.017 138 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 138 E C 2.321 178.934 176.600 0.022 0.000 0.997 138 E CA 1.458 57.880 56.400 0.037 0.000 0.804 138 E CB -0.274 29.446 29.700 0.034 0.000 0.757 138 E HN 0.494 nan 8.360 nan 0.000 0.448 139 Q N 0.663 120.476 119.800 0.022 0.000 2.062 139 Q HA 0.045 4.385 4.340 -0.000 0.000 0.196 139 Q C 2.155 178.106 176.000 -0.080 0.000 0.967 139 Q CA 1.303 57.089 55.803 -0.028 0.000 0.832 139 Q CB -0.227 28.486 28.738 -0.043 0.000 0.899 139 Q HN 0.146 nan 8.270 nan 0.000 0.442 140 A N 0.555 123.316 122.820 -0.099 0.000 1.898 140 A HA 0.123 4.443 4.320 -0.000 0.000 0.214 140 A C 0.528 177.792 177.584 -0.533 0.000 1.183 140 A CA 0.427 52.269 52.037 -0.325 0.000 0.622 140 A CB -0.042 18.751 19.000 -0.344 0.000 0.824 140 A HN 0.323 nan 8.150 nan 0.000 0.444 141 F N -0.092 119.819 119.950 -0.065 0.000 2.523 141 F HA 0.298 4.825 4.527 -0.000 0.000 0.322 141 F C -1.651 174.095 175.800 -0.089 0.000 1.361 141 F CA -1.784 56.152 58.000 -0.105 0.000 1.151 141 F CB 1.432 40.322 39.000 -0.183 0.000 1.391 141 F HN 0.117 nan 8.300 nan 0.000 0.566 142 P HA -0.108 nan 4.420 nan 0.000 0.214 142 P C 1.831 179.152 177.300 0.034 0.000 1.162 142 P CA 1.531 64.648 63.100 0.028 0.000 0.879 142 P CB 0.222 31.923 31.700 0.002 0.000 0.786 143 G N 0.024 108.850 108.800 0.045 0.000 2.471 143 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.219 143 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.219 143 G C 0.651 175.581 174.900 0.051 0.000 1.125 143 G CA -0.175 44.953 45.100 0.047 0.000 0.775 143 G HN 0.242 nan 8.290 nan 0.000 0.548 144 L N 1.695 122.945 121.223 0.046 0.000 2.700 144 L HA 0.043 4.383 4.340 -0.000 0.000 0.276 144 L C 0.621 177.495 176.870 0.006 0.000 1.200 144 L CA 0.185 55.024 54.840 -0.002 0.000 0.951 144 L CB 0.033 42.002 42.059 -0.151 0.000 1.226 144 L HN 0.113 nan 8.230 nan 0.000 0.489 145 R N 5.526 126.087 120.500 0.102 0.000 2.593 145 R HA 0.092 4.432 4.340 -0.000 0.000 0.282 145 R C 1.036 177.411 176.300 0.125 0.000 1.300 145 R CA -0.332 55.822 56.100 0.089 0.000 1.221 145 R CB 0.217 30.575 30.300 0.097 0.000 1.157 145 R HN 0.640 nan 8.270 nan 0.000 0.555 146 K N 1.672 122.070 120.400 -0.003 0.000 2.218 146 K HA -0.191 4.129 4.320 -0.000 0.000 0.205 146 K C 1.535 178.144 176.600 0.015 0.000 1.046 146 K CA 1.399 57.653 56.287 -0.055 0.000 0.933 146 K CB 0.240 32.628 32.500 -0.186 0.000 0.728 146 K HN 0.533 nan 8.250 nan 0.000 0.454 147 E N 0.479 120.683 120.200 0.006 0.000 2.502 147 E HA -0.126 4.224 4.350 -0.000 0.000 0.194 147 E C 0.175 176.762 176.600 -0.023 0.000 1.062 147 E CA 0.817 57.213 56.400 -0.006 0.000 0.867 147 E CB 0.183 29.872 29.700 -0.018 0.000 0.888 147 E HN 0.237 nan 8.360 nan 0.000 0.510 148 D N -0.528 119.849 120.400 -0.039 0.000 2.369 148 D HA 0.054 4.693 4.640 -0.000 0.000 0.211 148 D C 0.102 176.146 176.300 -0.427 0.000 1.077 148 D CA 0.135 53.997 54.000 -0.229 0.000 0.842 148 D CB -0.112 40.506 40.800 -0.303 0.000 0.947 148 D HN 0.312 nan 8.370 nan 0.000 0.509 149 W N 1.408 122.724 121.300 0.027 0.000 2.653 149 W HA 0.382 5.042 4.660 -0.000 0.000 0.391 149 W C 0.997 177.622 176.519 0.177 0.000 0.962 149 W CA -0.558 56.846 57.345 0.098 0.000 1.900 149 W CB 0.923 30.435 29.460 0.086 0.000 1.176 149 W HN -0.218 nan 8.180 nan 0.000 0.582 150 G N 1.876 110.831 108.800 0.259 0.000 2.476 150 G HA2 0.450 4.410 3.960 -0.000 0.000 0.286 150 G HA3 0.450 4.410 3.960 -0.000 0.000 0.286 150 G C -2.234 172.772 174.900 0.176 0.000 1.177 150 G CA -1.067 44.200 45.100 0.278 0.000 0.870 150 G HN -0.291 nan 8.290 nan 0.000 0.528 151 P HA 0.070 nan 4.420 nan 0.000 0.269 151 P C 0.085 177.459 177.300 0.123 0.000 1.209 151 P CA -0.630 62.535 63.100 0.108 0.000 0.776 151 P CB 0.920 32.682 31.700 0.104 0.000 0.876 152 L N 2.670 123.957 121.223 0.108 0.000 2.559 152 L HA -0.069 4.271 4.340 -0.000 0.000 0.282 152 L C 0.442 177.532 176.870 0.368 0.000 1.232 152 L CA 1.215 56.133 54.840 0.130 0.000 0.885 152 L CB -0.358 41.654 42.059 -0.079 0.000 1.131 152 L HN 0.297 nan 8.230 nan 0.000 0.498 153 Q N 4.240 124.243 119.800 0.338 0.000 2.282 153 Q HA 0.637 4.977 4.340 -0.000 0.000 0.260 153 Q C -0.551 175.639 176.000 0.317 0.000 0.964 153 Q CA -0.556 55.441 55.803 0.323 0.000 0.880 153 Q CB 1.809 30.656 28.738 0.182 0.000 1.286 153 Q HN 0.822 nan 8.270 nan 0.000 0.445 154 A N 2.680 125.546 122.820 0.077 0.000 2.282 154 A HA 0.580 4.900 4.320 -0.000 0.000 0.319 154 A C -0.189 177.336 177.584 -0.098 0.000 1.121 154 A CA -0.625 51.289 52.037 -0.205 0.000 0.836 154 A CB 0.682 19.218 19.000 -0.774 0.000 1.146 154 A HN 0.674 nan 8.150 nan 0.000 0.494 155 R N 0.037 120.453 120.500 -0.140 0.000 2.438 155 R HA 0.445 4.785 4.340 -0.000 0.000 0.287 155 R C -0.995 175.353 176.300 0.080 0.000 1.077 155 R CA -0.157 55.931 56.100 -0.019 0.000 1.034 155 R CB 0.748 31.027 30.300 -0.035 0.000 0.993 155 R HN 0.413 nan 8.270 nan 0.000 0.459 156 V N 2.440 122.466 119.914 0.187 0.000 2.555 156 V HA 0.423 4.543 4.120 -0.000 0.000 0.302 156 V C -0.136 176.105 176.094 0.245 0.000 1.038 156 V CA -0.718 61.724 62.300 0.238 0.000 0.887 156 V CB 1.886 33.779 31.823 0.118 0.000 0.991 156 V HN 0.778 nan 8.190 nan 0.000 0.434 157 E N 1.236 121.569 120.200 0.222 0.000 2.352 157 E HA 0.494 4.844 4.350 -0.000 0.000 0.280 157 E C -1.073 175.554 176.600 0.046 0.000 0.930 157 E CA -0.594 55.819 56.400 0.021 0.000 0.765 157 E CB 2.805 32.346 29.700 -0.264 0.000 1.219 157 E HN 0.873 nan 8.360 nan 0.000 0.434 158 T N -0.947 113.623 114.554 0.026 0.000 2.952 158 T HA 0.569 4.919 4.350 -0.000 0.000 0.286 158 T C -0.935 173.821 174.700 0.094 0.000 1.024 158 T CA -0.586 61.557 62.100 0.072 0.000 1.029 158 T CB 1.226 70.091 68.868 -0.004 0.000 1.094 158 T HN 0.497 nan 8.240 nan 0.000 0.515 159 Y N 1.136 121.434 120.300 -0.005 0.000 2.344 159 Y HA 0.336 4.886 4.550 -0.000 0.000 0.328 159 Y C -0.171 175.709 175.900 -0.033 0.000 1.067 159 Y CA -0.886 57.185 58.100 -0.048 0.000 1.247 159 Y CB 0.601 39.009 38.460 -0.088 0.000 1.113 159 Y HN 0.875 nan 8.280 nan 0.000 0.465 160 K N 4.402 124.531 120.400 -0.451 0.000 3.150 160 K HA -0.232 4.088 4.320 -0.000 0.000 0.267 160 K C 0.880 177.369 176.600 -0.184 0.000 1.028 160 K CA 1.193 57.255 56.287 -0.374 0.000 0.753 160 K CB -1.681 30.501 32.500 -0.529 0.000 1.288 160 K HN 1.428 nan 8.250 nan 0.000 0.473 161 G N -0.678 107.983 108.800 -0.232 0.000 2.345 161 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.218 161 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.218 161 G C 0.189 174.757 174.900 -0.553 0.000 1.058 161 G CA 0.016 44.798 45.100 -0.531 0.000 0.632 161 G HN 0.189 nan 8.290 nan 0.000 0.508 162 L N 1.982 123.130 121.223 -0.125 0.000 2.416 162 L HA 0.479 4.819 4.340 -0.000 0.000 0.272 162 L C 0.707 177.607 176.870 0.051 0.000 1.161 162 L CA -0.246 54.606 54.840 0.020 0.000 0.845 162 L CB 0.825 43.013 42.059 0.216 0.000 1.119 162 L HN 0.185 nan 8.230 nan 0.000 0.464 163 I N 2.768 123.311 120.570 -0.044 0.000 2.385 163 I HA 0.360 4.530 4.170 -0.000 0.000 0.294 163 I C -0.483 175.592 176.117 -0.071 0.000 0.988 163 I CA -0.126 61.179 61.300 0.008 0.000 1.265 163 I CB 1.083 39.066 38.000 -0.029 0.000 1.388 163 I HN 0.318 nan 8.210 nan 0.000 0.480 164 F N 3.543 123.550 119.950 0.095 0.000 2.588 164 F HA 0.794 5.321 4.527 -0.000 0.000 0.314 164 F C 0.112 176.097 175.800 0.309 0.000 1.069 164 F CA -0.543 57.578 58.000 0.202 0.000 0.931 164 F CB 2.049 41.182 39.000 0.222 0.000 1.260 164 F HN 0.427 nan 8.300 nan 0.000 0.465 165 A N 2.075 125.134 122.820 0.398 0.000 2.515 165 A HA 0.786 5.106 4.320 -0.000 0.000 0.296 165 A C -1.626 175.729 177.584 -0.382 0.000 1.094 165 A CA -0.603 51.440 52.037 0.010 0.000 0.718 165 A CB 1.920 20.781 19.000 -0.232 0.000 1.307 165 A HN 0.651 nan 8.150 nan 0.000 0.408 166 N N 0.387 118.600 118.700 -0.811 0.000 2.578 166 N HA 0.130 4.870 4.740 -0.000 0.000 0.282 166 N C -0.330 174.792 175.510 -0.647 0.000 1.119 166 N CA -0.497 51.970 53.050 -0.972 0.000 0.948 166 N CB 0.787 38.121 38.487 -1.922 0.000 1.546 166 N HN 0.689 nan 8.380 nan 0.000 0.525 167 W N 0.729 121.876 121.300 -0.256 0.000 2.342 167 W HA -0.021 4.638 4.660 -0.000 0.000 0.297 167 W C 0.804 177.238 176.519 -0.142 0.000 1.213 167 W CA 0.063 57.318 57.345 -0.151 0.000 1.251 167 W CB 0.097 29.506 29.460 -0.085 0.000 1.136 167 W HN 0.446 nan 8.180 nan 0.000 0.526 168 D N 0.061 120.489 120.400 0.046 0.000 2.339 168 D HA 0.193 4.833 4.640 -0.000 0.000 0.256 168 D C 1.158 177.434 176.300 -0.040 0.000 1.214 168 D CA 0.316 54.347 54.000 0.051 0.000 0.877 168 D CB 1.443 42.333 40.800 0.151 0.000 1.111 168 D HN 0.013 nan 8.370 nan 0.000 0.478 169 A N 4.086 126.911 122.820 0.008 0.000 1.972 169 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 169 A C 1.560 179.130 177.584 -0.023 0.000 1.169 169 A CA 1.088 53.121 52.037 -0.006 0.000 0.635 169 A CB 0.034 19.045 19.000 0.019 0.000 0.810 169 A HN 0.533 nan 8.150 nan 0.000 0.446 170 D N 0.081 120.480 120.400 -0.001 0.000 2.347 170 D HA 0.233 4.873 4.640 -0.000 0.000 0.213 170 D C 1.023 177.204 176.300 -0.198 0.000 0.985 170 D CA 0.811 54.807 54.000 -0.005 0.000 0.879 170 D CB -0.247 40.624 40.800 0.118 0.000 0.919 170 D HN 0.449 nan 8.370 nan 0.000 0.526 171 A N 2.281 124.847 122.820 -0.423 0.000 2.406 171 A HA 0.331 4.650 4.320 -0.000 0.000 0.243 171 A C -1.937 175.308 177.584 -0.564 0.000 1.082 171 A CA -0.830 50.553 52.037 -1.089 0.000 0.786 171 A CB -0.098 18.411 19.000 -0.818 0.000 1.029 171 A HN -0.043 nan 8.150 nan 0.000 0.495 172 P HA 0.161 nan 4.420 nan 0.000 0.274 172 P C -0.739 176.603 177.300 0.070 0.000 1.260 172 P CA -0.302 62.688 63.100 -0.183 0.000 0.793 172 P CB 0.234 31.847 31.700 -0.146 0.000 1.048 173 D N -0.241 120.182 120.400 0.038 0.000 2.377 173 D HA -0.030 4.609 4.640 -0.000 0.000 0.245 173 D C 1.168 177.331 176.300 -0.228 0.000 1.196 173 D CA -0.515 53.492 54.000 0.012 0.000 0.962 173 D CB 0.060 40.837 40.800 -0.039 0.000 1.127 173 D HN 0.105 nan 8.370 nan 0.000 0.471 174 L N 0.487 121.280 121.223 -0.716 0.000 2.079 174 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 174 L C 1.557 178.119 176.870 -0.514 0.000 1.081 174 L CA 1.974 56.160 54.840 -1.089 0.000 0.752 174 L CB -1.044 40.261 42.059 -1.257 0.000 0.896 174 L HN 0.581 nan 8.230 nan 0.000 0.433 175 D N -1.634 118.577 120.400 -0.315 0.000 2.116 175 D HA -0.208 4.432 4.640 -0.000 0.000 0.193 175 D C 1.907 178.130 176.300 -0.129 0.000 0.998 175 D CA 1.969 55.856 54.000 -0.189 0.000 0.836 175 D CB 0.093 40.834 40.800 -0.098 0.000 0.951 175 D HN 0.396 nan 8.370 nan 0.000 0.449 176 T N -1.255 113.255 114.554 -0.073 0.000 2.896 176 T HA -0.127 4.223 4.350 -0.000 0.000 0.263 176 T C 1.535 176.292 174.700 0.095 0.000 1.050 176 T CA 0.739 62.840 62.100 0.003 0.000 1.140 176 T CB -0.482 68.386 68.868 0.000 0.000 0.877 176 T HN 0.252 nan 8.240 nan 0.000 0.457 177 Y N 1.928 122.214 120.300 -0.023 0.000 2.181 177 Y HA -0.059 4.490 4.550 -0.000 0.000 0.288 177 Y C 1.926 177.925 175.900 0.166 0.000 1.146 177 Y CA 1.113 59.305 58.100 0.154 0.000 1.164 177 Y CB -0.469 38.085 38.460 0.157 0.000 0.982 177 Y HN 0.111 nan 8.280 nan 0.000 0.515 178 L N -0.639 120.554 121.223 -0.050 0.000 2.027 178 L HA -0.028 4.312 4.340 -0.000 0.000 0.206 178 L C 2.203 179.012 176.870 -0.103 0.000 1.074 178 L CA 0.929 55.608 54.840 -0.269 0.000 0.745 178 L CB -1.418 40.376 42.059 -0.442 0.000 0.898 178 L HN 0.528 nan 8.230 nan 0.000 0.433 179 G N 1.038 109.817 108.800 -0.035 0.000 2.622 179 G HA2 -0.422 3.538 3.960 -0.000 0.000 0.307 179 G HA3 -0.422 3.538 3.960 -0.000 0.000 0.307 179 G C 0.552 175.474 174.900 0.038 0.000 1.226 179 G CA 0.836 45.961 45.100 0.041 0.000 0.997 179 G HN 0.516 nan 8.290 nan 0.000 0.551 180 E N 1.217 121.489 120.200 0.120 0.000 2.502 180 E HA 0.542 4.892 4.350 -0.000 0.000 0.194 180 E C 2.305 178.978 176.600 0.123 0.000 1.062 180 E CA 1.382 57.848 56.400 0.110 0.000 0.867 180 E CB -0.271 29.502 29.700 0.122 0.000 0.888 180 E HN 1.014 nan 8.360 nan 0.000 0.510 181 A N 1.351 124.281 122.820 0.182 0.000 2.121 181 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 181 A C 1.863 179.485 177.584 0.063 0.000 1.154 181 A CA 1.073 53.228 52.037 0.196 0.000 0.679 181 A CB -0.296 18.774 19.000 0.117 0.000 0.795 181 A HN 0.100 nan 8.150 nan 0.000 0.458 182 K N -1.141 119.217 120.400 -0.070 0.000 2.074 182 K HA -0.180 4.140 4.320 -0.000 0.000 0.209 182 K C 1.548 178.140 176.600 -0.012 0.000 1.048 182 K CA 1.746 57.944 56.287 -0.149 0.000 0.926 182 K CB -0.428 31.975 32.500 -0.162 0.000 0.713 182 K HN 0.508 nan 8.250 nan 0.000 0.444 183 F N 0.236 120.068 119.950 -0.196 0.000 2.063 183 F HA -0.311 4.216 4.527 -0.000 0.000 0.298 183 F C 1.677 177.118 175.800 -0.598 0.000 1.109 183 F CA 1.727 59.502 58.000 -0.375 0.000 1.212 183 F CB -0.322 38.364 39.000 -0.524 0.000 0.973 183 F HN 0.074 nan 8.300 nan 0.000 0.480 184 Y N -0.929 119.331 120.300 -0.067 0.000 2.457 184 Y HA -0.054 4.495 4.550 -0.000 0.000 0.292 184 Y C 2.389 178.143 175.900 -0.243 0.000 1.125 184 Y CA 0.819 58.726 58.100 -0.320 0.000 1.254 184 Y CB -0.603 37.851 38.460 -0.009 0.000 1.012 184 Y HN 0.069 nan 8.280 nan 0.000 0.555 185 M N -0.350 119.313 119.600 0.105 0.000 2.229 185 M HA -0.185 4.295 4.480 -0.000 0.000 0.264 185 M C 1.064 177.424 176.300 0.100 0.000 1.063 185 M CA 1.339 56.777 55.300 0.229 0.000 1.114 185 M CB -0.126 32.598 32.600 0.208 0.000 1.387 185 M HN 0.121 nan 8.290 nan 0.000 0.420 186 D N -0.397 119.966 120.400 -0.062 0.000 2.264 186 D HA -0.109 4.531 4.640 -0.000 0.000 0.208 186 D C 1.539 177.822 176.300 -0.028 0.000 0.966 186 D CA 1.117 55.077 54.000 -0.066 0.000 0.864 186 D CB -0.442 40.257 40.800 -0.167 0.000 0.933 186 D HN 0.538 nan 8.370 nan 0.000 0.499 187 H N -0.829 118.221 119.070 -0.032 0.000 2.518 187 H HA -0.030 4.526 4.556 -0.000 0.000 0.292 187 H C 1.968 177.374 175.328 0.130 0.000 1.068 187 H CA 0.646 56.680 56.048 -0.024 0.000 1.275 187 H CB 0.227 29.988 29.762 -0.003 0.000 1.375 187 H HN 0.131 nan 8.280 nan 0.000 0.563 188 M N -0.231 119.533 119.600 0.272 0.000 2.838 188 M HA 0.088 4.568 4.480 -0.000 0.000 0.251 188 M C 1.031 177.406 176.300 0.125 0.000 1.393 188 M CA 0.646 56.107 55.300 0.267 0.000 1.196 188 M CB 0.735 33.468 32.600 0.221 0.000 1.276 188 M HN 0.145 nan 8.290 nan 0.000 0.541 189 L N -0.633 120.630 121.223 0.067 0.000 2.477 189 L HA 0.097 4.436 4.340 -0.000 0.000 0.220 189 L C 0.414 177.268 176.870 -0.025 0.000 1.106 189 L CA 0.442 55.291 54.840 0.017 0.000 0.851 189 L CB 0.072 42.137 42.059 0.011 0.000 0.994 189 L HN 0.207 nan 8.230 nan 0.000 0.462 190 D N -0.541 119.840 120.400 -0.032 0.000 2.720 190 D HA 0.107 4.747 4.640 -0.000 0.000 0.285 190 D C 1.367 177.625 176.300 -0.070 0.000 1.359 190 D CA -0.025 53.932 54.000 -0.070 0.000 0.818 190 D CB 0.378 41.120 40.800 -0.096 0.000 1.108 190 D HN -0.041 nan 8.370 nan 0.000 0.474 191 R N -0.764 119.706 120.500 -0.051 0.000 2.276 191 R HA 0.124 4.464 4.340 -0.000 0.000 0.203 191 R C 0.668 176.924 176.300 -0.073 0.000 1.017 191 R CA 0.523 56.573 56.100 -0.084 0.000 1.010 191 R CB 0.423 30.676 30.300 -0.079 0.000 0.900 191 R HN 0.081 nan 8.270 nan 0.000 0.469 192 T N -0.682 113.845 114.554 -0.046 0.000 2.853 192 T HA 0.016 4.366 4.350 -0.000 0.000 0.311 192 T C 0.544 175.221 174.700 -0.037 0.000 1.307 192 T CA -0.839 61.239 62.100 -0.037 0.000 1.019 192 T CB 1.847 70.712 68.868 -0.005 0.000 1.264 192 T HN 0.143 nan 8.240 nan 0.000 0.497 193 E N 2.078 122.256 120.200 -0.036 0.000 2.204 193 E HA -0.051 4.299 4.350 -0.000 0.000 0.195 193 E C 1.737 178.320 176.600 -0.028 0.000 0.990 193 E CA 1.596 57.974 56.400 -0.037 0.000 0.821 193 E CB -0.651 29.028 29.700 -0.034 0.000 0.750 193 E HN 0.666 nan 8.360 nan 0.000 0.477 194 A N 1.385 124.197 122.820 -0.014 0.000 2.119 194 A HA 0.280 4.600 4.320 -0.000 0.000 0.217 194 A C 1.381 178.964 177.584 -0.001 0.000 1.153 194 A CA 1.327 53.361 52.037 -0.004 0.000 0.692 194 A CB -0.776 18.229 19.000 0.009 0.000 0.799 194 A HN 0.653 nan 8.150 nan 0.000 0.458 195 G N -1.507 107.289 108.800 -0.006 0.000 2.725 195 G HA2 0.033 3.993 3.960 -0.000 0.000 0.220 195 G HA3 0.033 3.993 3.960 -0.000 0.000 0.220 195 G C 0.081 175.001 174.900 0.034 0.000 1.357 195 G CA 0.031 45.131 45.100 0.001 0.000 0.866 195 G HN 1.452 nan 8.290 nan 0.000 0.548 196 T N -1.612 112.985 114.554 0.073 0.000 2.944 196 T HA 0.759 5.109 4.350 -0.000 0.000 0.284 196 T C 0.048 174.805 174.700 0.095 0.000 1.010 196 T CA 0.289 62.429 62.100 0.066 0.000 1.025 196 T CB 2.079 70.983 68.868 0.059 0.000 1.079 196 T HN 1.328 nan 8.240 nan 0.000 0.516 197 E N -0.065 120.085 120.200 -0.083 0.000 2.392 197 E HA 0.635 4.985 4.350 -0.000 0.000 0.269 197 E C -1.182 175.161 176.600 -0.428 0.000 0.924 197 E CA -1.672 54.592 56.400 -0.226 0.000 0.784 197 E CB 1.902 31.562 29.700 -0.066 0.000 1.292 197 E HN 0.817 nan 8.360 nan 0.000 0.447 198 A N 2.366 124.898 122.820 -0.479 0.000 2.331 198 A HA 0.407 4.727 4.320 -0.000 0.000 0.283 198 A C 0.245 177.775 177.584 -0.089 0.000 1.142 198 A CA -0.726 51.188 52.037 -0.205 0.000 0.812 198 A CB 0.050 18.933 19.000 -0.195 0.000 1.074 198 A HN 0.601 nan 8.150 nan 0.000 0.497 199 I N 3.317 123.877 120.570 -0.017 0.000 2.683 199 I HA 0.080 4.250 4.170 -0.000 0.000 0.286 199 I C -1.812 174.304 176.117 -0.002 0.000 1.175 199 I CA -1.175 60.124 61.300 -0.001 0.000 1.429 199 I CB 0.605 38.621 38.000 0.026 0.000 1.371 199 I HN 0.460 nan 8.210 nan 0.000 0.569 200 P HA 0.234 nan 4.420 nan 0.000 0.269 200 P C -0.204 177.083 177.300 -0.021 0.000 1.209 200 P CA 0.179 63.253 63.100 -0.043 0.000 0.776 200 P CB 0.656 32.331 31.700 -0.042 0.000 0.876 201 G N 1.436 110.213 108.800 -0.038 0.000 3.233 201 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.686 201 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.686 201 G C -1.195 173.717 174.900 0.021 0.000 1.153 201 G CA -0.878 44.213 45.100 -0.015 0.000 0.853 201 G HN 0.436 nan 8.290 nan 0.000 0.582 202 I N 2.308 122.876 120.570 -0.004 0.000 2.439 202 I HA 0.340 4.510 4.170 -0.000 0.000 0.285 202 I C 0.410 176.538 176.117 0.018 0.000 1.021 202 I CA -0.697 60.630 61.300 0.045 0.000 1.091 202 I CB 2.013 39.996 38.000 -0.028 0.000 1.242 202 I HN 0.636 nan 8.210 nan 0.000 0.439 203 Q N 6.691 126.564 119.800 0.121 0.000 2.286 203 Q HA 0.365 4.704 4.340 -0.000 0.000 0.257 203 Q C -1.133 175.016 176.000 0.249 0.000 0.941 203 Q CA -0.308 55.589 55.803 0.157 0.000 0.912 203 Q CB 1.125 29.978 28.738 0.190 0.000 1.192 203 Q HN 0.515 nan 8.270 nan 0.000 0.410 204 K N 4.449 124.945 120.400 0.160 0.000 2.397 204 K HA 0.512 4.832 4.320 -0.000 0.000 0.253 204 K C -1.409 175.440 176.600 0.415 0.000 0.932 204 K CA -0.560 55.786 56.287 0.098 0.000 0.795 204 K CB 1.392 33.631 32.500 -0.436 0.000 1.159 204 K HN 0.607 nan 8.250 nan 0.000 0.424 205 W N -0.228 121.150 121.300 0.130 0.000 3.042 205 W HA 0.637 5.297 4.660 -0.000 0.000 0.342 205 W C -1.815 174.828 176.519 0.207 0.000 1.240 205 W CA -1.159 56.273 57.345 0.146 0.000 1.166 205 W CB 0.570 30.108 29.460 0.129 0.000 1.469 205 W HN 0.092 nan 8.180 nan 0.000 0.579 206 V N 3.096 123.183 119.914 0.288 0.000 2.357 206 V HA 0.426 4.545 4.120 -0.000 0.000 0.284 206 V C -0.263 175.944 176.094 0.188 0.000 1.018 206 V CA -0.774 61.625 62.300 0.166 0.000 0.841 206 V CB 0.978 32.895 31.823 0.157 0.000 0.991 206 V HN 0.494 nan 8.190 nan 0.000 0.437 207 I N 7.028 127.678 120.570 0.133 0.000 2.382 207 I HA 0.352 4.522 4.170 -0.000 0.000 0.285 207 I C -2.318 173.883 176.117 0.141 0.000 1.007 207 I CA -2.094 59.320 61.300 0.190 0.000 1.142 207 I CB 2.469 40.634 38.000 0.275 0.000 1.289 207 I HN 0.408 nan 8.210 nan 0.000 0.453 208 P HA 0.020 nan 4.420 nan 0.000 0.252 208 P C -0.570 176.780 177.300 0.083 0.000 1.635 208 P CA 0.025 63.176 63.100 0.085 0.000 1.206 208 P CB -0.474 31.268 31.700 0.070 0.000 1.911 209 C N 0.496 119.843 119.300 0.079 0.000 3.288 209 C HA 0.499 4.959 4.460 -0.000 0.000 0.318 209 C C -0.278 174.748 174.990 0.061 0.000 1.356 209 C CA -1.233 57.826 59.018 0.068 0.000 1.359 209 C CB 1.372 29.137 27.740 0.042 0.000 1.688 209 C HN 0.323 nan 8.230 nan 0.000 0.467 210 N N 1.442 120.216 118.700 0.122 0.000 2.508 210 N HA 0.073 4.812 4.740 -0.000 0.000 0.264 210 N C 1.220 176.652 175.510 -0.130 0.000 1.216 210 N CA 0.304 53.365 53.050 0.019 0.000 0.943 210 N CB 0.726 39.188 38.487 -0.042 0.000 1.113 210 N HN 1.013 nan 8.380 nan 0.000 0.447 211 W N 4.557 125.793 121.300 -0.107 0.000 2.374 211 W HA -0.069 4.590 4.660 -0.000 0.000 0.288 211 W C 0.801 177.111 176.519 -0.349 0.000 1.218 211 W CA 0.323 57.537 57.345 -0.217 0.000 1.245 211 W CB -0.470 28.985 29.460 -0.008 0.000 1.126 211 W HN 0.504 nan 8.180 nan 0.000 0.545 212 K N 0.239 120.004 120.400 -1.059 0.000 2.280 212 K HA -0.099 4.221 4.320 -0.000 0.000 0.202 212 K C 1.841 178.063 176.600 -0.631 0.000 1.047 212 K CA 1.457 57.122 56.287 -1.037 0.000 0.942 212 K CB -0.585 31.218 32.500 -1.161 0.000 0.739 212 K HN 0.124 nan 8.250 nan 0.000 0.457 213 F N 0.929 120.538 119.950 -0.567 0.000 2.146 213 F HA -0.176 4.351 4.527 -0.000 0.000 0.298 213 F C 2.586 177.881 175.800 -0.842 0.000 1.096 213 F CA 0.885 58.478 58.000 -0.679 0.000 1.275 213 F CB -0.212 38.237 39.000 -0.917 0.000 1.008 213 F HN 0.030 nan 8.300 nan 0.000 0.480 214 A N 0.128 122.302 122.820 -1.076 0.000 1.855 214 A HA -0.054 4.266 4.320 -0.000 0.000 0.215 214 A C 2.352 179.545 177.584 -0.652 0.000 1.191 214 A CA 1.535 52.769 52.037 -1.339 0.000 0.613 214 A CB -1.324 16.187 19.000 -2.483 0.000 0.829 214 A HN 0.296 nan 8.150 nan 0.000 0.442 215 A N -0.374 122.108 122.820 -0.563 0.000 1.908 215 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 215 A C 2.073 179.680 177.584 0.039 0.000 1.181 215 A CA 1.945 53.963 52.037 -0.032 0.000 0.627 215 A CB -0.575 18.496 19.000 0.120 0.000 0.818 215 A HN 0.669 nan 8.150 nan 0.000 0.445 216 E N -0.737 119.392 120.200 -0.117 0.000 2.106 216 E HA -0.242 4.108 4.350 -0.000 0.000 0.192 216 E C 2.219 178.854 176.600 0.057 0.000 0.984 216 E CA 1.186 57.540 56.400 -0.078 0.000 0.806 216 E CB -0.172 29.460 29.700 -0.113 0.000 0.750 216 E HN 0.778 nan 8.360 nan 0.000 0.458 217 Q N -0.524 119.336 119.800 0.100 0.000 2.050 217 Q HA -0.171 4.168 4.340 -0.000 0.000 0.202 217 Q C 1.810 177.884 176.000 0.122 0.000 0.980 217 Q CA 1.554 57.422 55.803 0.108 0.000 0.840 217 Q CB -0.094 28.773 28.738 0.215 0.000 0.898 217 Q HN 0.279 nan 8.270 nan 0.000 0.424 218 F N -0.699 119.351 119.950 0.167 0.000 2.502 218 F HA -0.113 4.414 4.527 -0.000 0.000 0.298 218 F C 2.427 178.401 175.800 0.290 0.000 1.111 218 F CA 0.406 58.554 58.000 0.247 0.000 1.445 218 F CB -0.540 38.666 39.000 0.342 0.000 1.081 218 F HN 0.301 nan 8.300 nan 0.000 0.558 219 C N -1.601 117.903 119.300 0.339 0.000 2.466 219 C HA -0.009 4.451 4.460 -0.000 0.000 0.278 219 C C 2.619 177.763 174.990 0.256 0.000 1.288 219 C CA 1.645 60.801 59.018 0.230 0.000 1.722 219 C CB -0.715 27.091 27.740 0.110 0.000 2.017 219 C HN 0.412 nan 8.230 nan 0.000 0.488 220 S N -1.808 114.017 115.700 0.209 0.000 2.800 220 S HA 0.170 4.640 4.470 -0.000 0.000 0.266 220 S C -0.299 174.353 174.600 0.086 0.000 1.029 220 S CA -0.055 58.248 58.200 0.171 0.000 1.302 220 S CB -0.243 63.000 63.200 0.073 0.000 1.212 220 S HN 0.589 nan 8.310 nan 0.000 0.683 221 D N 1.671 122.010 120.400 -0.101 0.000 2.930 221 D HA 0.295 4.934 4.640 -0.000 0.000 0.304 221 D C 0.794 177.067 176.300 -0.046 0.000 1.298 221 D CA -0.216 53.772 54.000 -0.020 0.000 0.949 221 D CB 0.446 41.236 40.800 -0.015 0.000 1.013 221 D HN 0.276 nan 8.370 nan 0.000 0.510 222 M N 0.888 120.427 119.600 -0.102 0.000 2.296 222 M HA -0.119 4.361 4.480 -0.000 0.000 0.265 222 M C 1.375 177.905 176.300 0.383 0.000 1.064 222 M CA 1.087 56.425 55.300 0.062 0.000 1.109 222 M CB -0.279 32.327 32.600 0.011 0.000 1.396 222 M HN 0.304 nan 8.290 nan 0.000 0.430 223 Y N 0.801 121.283 120.300 0.304 0.000 2.102 223 Y HA -0.386 4.164 4.550 -0.000 0.000 0.280 223 Y C 2.643 178.586 175.900 0.072 0.000 1.178 223 Y CA 2.582 60.766 58.100 0.139 0.000 1.146 223 Y CB -0.985 37.528 38.460 0.088 0.000 0.968 223 Y HN 0.611 nan 8.280 nan 0.000 0.504 224 H N -0.773 118.294 119.070 -0.005 0.000 2.421 224 H HA -0.038 4.518 4.556 -0.000 0.000 0.298 224 H C 1.991 177.310 175.328 -0.015 0.000 1.087 224 H CA 1.518 57.502 56.048 -0.108 0.000 1.330 224 H CB -0.783 28.954 29.762 -0.041 0.000 1.388 224 H HN 0.383 nan 8.280 nan 0.000 0.526 225 A N 1.111 123.679 122.820 -0.420 0.000 1.897 225 A HA 0.048 4.367 4.320 -0.000 0.000 0.215 225 A C 2.653 180.268 177.584 0.051 0.000 1.181 225 A CA 1.151 53.084 52.037 -0.175 0.000 0.620 225 A CB -1.070 17.925 19.000 -0.008 0.000 0.821 225 A HN 0.581 nan 8.150 nan 0.000 0.443 226 G N -1.201 107.682 108.800 0.137 0.000 3.124 226 G HA2 0.292 4.251 3.960 -0.000 0.000 0.212 226 G HA3 0.292 4.251 3.960 -0.000 0.000 0.212 226 G C 0.879 175.737 174.900 -0.070 0.000 1.181 226 G CA 1.366 46.563 45.100 0.162 0.000 0.803 226 G HN 0.650 nan 8.290 nan 0.000 0.529 227 T N -3.244 111.206 114.554 -0.173 0.000 2.206 227 T HA 0.180 4.530 4.350 -0.000 0.000 0.168 227 T C 1.969 176.562 174.700 -0.179 0.000 0.753 227 T CA 1.166 63.123 62.100 -0.238 0.000 1.041 227 T CB 0.236 68.839 68.868 -0.442 0.000 2.919 227 T HN 0.037 nan 8.240 nan 0.000 0.392 228 T N -1.101 113.326 114.554 -0.211 0.000 2.990 228 T HA 0.274 4.624 4.350 -0.000 0.000 0.249 228 T C 2.218 176.786 174.700 -0.220 0.000 1.039 228 T CA 0.722 62.713 62.100 -0.183 0.000 1.036 228 T CB -0.456 68.310 68.868 -0.171 0.000 0.994 228 T HN 0.268 nan 8.240 nan 0.000 0.489 229 S N 1.003 116.531 115.700 -0.287 0.000 2.370 229 S HA -0.115 4.354 4.470 -0.000 0.000 0.226 229 S C 1.095 175.333 174.600 -0.603 0.000 1.033 229 S CA 0.998 58.929 58.200 -0.448 0.000 1.011 229 S CB -0.358 62.550 63.200 -0.487 0.000 0.852 229 S HN 0.639 nan 8.310 nan 0.000 0.457 230 H N 0.042 119.003 119.070 -0.181 0.000 2.467 230 H HA 0.332 4.888 4.556 -0.000 0.000 0.275 230 H C 1.203 176.382 175.328 -0.248 0.000 1.131 230 H CA -0.203 55.695 56.048 -0.250 0.000 0.989 230 H CB -0.196 29.466 29.762 -0.165 0.000 1.696 230 H HN 0.291 nan 8.280 nan 0.000 0.574 231 L N 0.703 121.852 121.223 -0.123 0.000 2.042 231 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 231 L C 2.548 179.331 176.870 -0.145 0.000 1.076 231 L CA 1.901 56.675 54.840 -0.109 0.000 0.749 231 L CB -0.315 41.682 42.059 -0.103 0.000 0.893 231 L HN 0.297 nan 8.230 nan 0.000 0.432 232 S N -0.539 115.053 115.700 -0.181 0.000 2.402 232 S HA -0.083 4.387 4.470 -0.000 0.000 0.229 232 S C 2.015 176.440 174.600 -0.290 0.000 1.021 232 S CA 0.839 58.922 58.200 -0.195 0.000 0.974 232 S CB -0.769 62.325 63.200 -0.177 0.000 0.800 232 S HN 0.432 nan 8.310 nan 0.000 0.484 233 G N 1.542 110.046 108.800 -0.494 0.000 2.403 233 G HA2 0.061 4.020 3.960 -0.000 0.000 0.216 233 G HA3 0.061 4.020 3.960 -0.000 0.000 0.216 233 G C 1.358 175.816 174.900 -0.736 0.000 1.154 233 G CA 0.645 45.164 45.100 -0.967 0.000 0.784 233 G HN 0.538 nan 8.290 nan 0.000 0.538 234 I N 0.006 120.338 120.570 -0.397 0.000 2.179 234 I HA -0.110 4.060 4.170 -0.000 0.000 0.242 234 I C 2.564 178.657 176.117 -0.040 0.000 1.088 234 I CA 0.481 61.764 61.300 -0.029 0.000 1.357 234 I CB -0.184 37.836 38.000 0.035 0.000 1.051 234 I HN 0.105 nan 8.210 nan 0.000 0.409 235 L N 0.784 121.954 121.223 -0.089 0.000 2.043 235 L HA -0.268 4.072 4.340 -0.000 0.000 0.212 235 L C 2.544 179.378 176.870 -0.059 0.000 1.075 235 L CA 2.214 57.014 54.840 -0.068 0.000 0.752 235 L CB -0.669 41.340 42.059 -0.084 0.000 0.891 235 L HN 0.263 nan 8.230 nan 0.000 0.432 236 A N -1.196 121.570 122.820 -0.090 0.000 1.972 236 A HA -0.052 4.267 4.320 -0.000 0.000 0.219 236 A C 2.186 179.760 177.584 -0.017 0.000 1.169 236 A CA 1.450 53.448 52.037 -0.065 0.000 0.635 236 A CB -1.169 17.772 19.000 -0.098 0.000 0.810 236 A HN 0.498 nan 8.150 nan 0.000 0.446 237 G N -1.149 107.662 108.800 0.018 0.000 2.985 237 G HA2 0.361 4.321 3.960 -0.000 0.000 0.209 237 G HA3 0.361 4.321 3.960 -0.000 0.000 0.209 237 G C 0.557 175.476 174.900 0.031 0.000 1.165 237 G CA -0.274 44.855 45.100 0.048 0.000 0.776 237 G HN 0.375 nan 8.290 nan 0.000 0.541 238 L N 0.701 121.933 121.223 0.015 0.000 2.456 238 L HA 0.317 4.656 4.340 -0.000 0.000 0.257 238 L C -1.314 175.557 176.870 0.001 0.000 1.162 238 L CA -1.784 53.061 54.840 0.009 0.000 0.808 238 L CB 0.319 42.379 42.059 0.002 0.000 1.136 238 L HN -0.015 nan 8.230 nan 0.000 0.466 251 T N -1.326 113.178 114.554 -0.083 0.000 3.105 251 T HA 0.151 4.501 4.350 -0.000 0.000 0.257 251 T C 0.005 174.829 174.700 0.206 0.000 0.949 251 T CA 0.668 62.845 62.100 0.127 0.000 0.959 251 T CB 0.268 69.218 68.868 0.136 0.000 1.205 251 T HN 0.616 nan 8.240 nan 0.000 0.496 252 E N 0.039 120.326 120.200 0.144 0.000 2.277 252 E HA 0.574 4.924 4.350 -0.000 0.000 0.274 252 E C -0.201 176.482 176.600 0.139 0.000 1.022 252 E CA -0.129 56.381 56.400 0.183 0.000 0.853 252 E CB 1.213 31.001 29.700 0.146 0.000 1.086 252 E HN 0.467 nan 8.360 nan 0.000 0.397 253 G N 2.461 111.276 108.800 0.026 0.000 2.358 253 G HA2 0.355 4.315 3.960 -0.000 0.000 0.301 253 G HA3 0.355 4.315 3.960 -0.000 0.000 0.301 253 G C -1.229 173.458 174.900 -0.354 0.000 1.539 253 G CA -0.389 44.613 45.100 -0.162 0.000 0.893 253 G HN 0.794 nan 8.290 nan 0.000 0.636 254 I N -2.534 117.698 120.570 -0.563 0.000 3.108 254 I HA 0.925 5.095 4.170 -0.000 0.000 0.312 254 I C -0.872 174.806 176.117 -0.732 0.000 1.095 254 I CA -1.140 59.830 61.300 -0.549 0.000 1.000 254 I CB 2.606 40.321 38.000 -0.475 0.000 1.229 254 I HN 0.675 nan 8.210 nan 0.000 0.454 255 Q N 2.181 121.707 119.800 -0.456 0.000 2.359 255 Q HA 0.355 4.694 4.340 -0.000 0.000 0.274 255 Q C -2.288 173.585 176.000 -0.212 0.000 1.074 255 Q CA -0.777 54.807 55.803 -0.364 0.000 0.810 255 Q CB 3.002 31.603 28.738 -0.228 0.000 1.342 255 Q HN 0.797 nan 8.270 nan 0.000 0.427 256 Y N 3.675 123.753 120.300 -0.369 0.000 2.331 256 Y HA 0.501 5.051 4.550 -0.000 0.000 0.338 256 Y C -1.196 174.565 175.900 -0.230 0.000 0.976 256 Y CA -0.779 57.105 58.100 -0.359 0.000 1.137 256 Y CB 1.117 39.052 38.460 -0.876 0.000 1.172 256 Y HN 0.600 nan 8.280 nan 0.000 0.478 257 R N 5.257 125.405 120.500 -0.587 0.000 2.393 257 R HA 0.719 5.058 4.340 -0.000 0.000 0.310 257 R C -0.871 174.940 176.300 -0.816 0.000 0.968 257 R CA -0.635 55.061 56.100 -0.673 0.000 0.867 257 R CB 1.135 31.256 30.300 -0.298 0.000 1.124 257 R HN 0.908 nan 8.270 nan 0.000 0.450 258 A N 3.161 125.493 122.820 -0.813 0.000 2.511 258 A HA 0.101 4.421 4.320 -0.000 0.000 0.242 258 A C 1.100 178.650 177.584 -0.057 0.000 1.069 258 A CA -0.032 51.839 52.037 -0.278 0.000 0.763 258 A CB 0.434 19.389 19.000 -0.076 0.000 1.001 258 A HN 0.956 nan 8.150 nan 0.000 0.498 259 T N 1.119 115.747 114.554 0.124 0.000 2.721 259 T HA -0.133 4.217 4.350 -0.000 0.000 0.268 259 T C 0.157 174.971 174.700 0.189 0.000 1.038 259 T CA 2.166 64.349 62.100 0.138 0.000 1.145 259 T CB -0.186 68.784 68.868 0.169 0.000 0.858 259 T HN 0.718 nan 8.240 nan 0.000 0.459 260 W N -1.895 119.383 121.300 -0.035 0.000 3.213 260 W HA 0.478 5.138 4.660 -0.000 0.000 0.318 260 W C 0.353 176.769 176.519 -0.172 0.000 1.248 260 W CA -0.040 57.252 57.345 -0.089 0.000 1.187 260 W CB 1.183 30.620 29.460 -0.038 0.000 1.403 260 W HN 0.158 nan 8.180 nan 0.000 0.556 261 G N 1.272 109.472 108.800 -1.000 0.000 2.184 261 G HA2 0.211 4.170 3.960 -0.000 0.000 0.206 261 G HA3 0.211 4.170 3.960 -0.000 0.000 0.206 261 G C 0.957 175.090 174.900 -1.278 0.000 0.995 261 G CA 0.660 45.052 45.100 -1.179 0.000 0.651 261 G HN 2.234 nan 8.290 nan 0.000 0.511 262 G N -0.630 107.580 108.800 -0.982 0.000 2.141 262 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.242 262 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.242 262 G C 0.213 174.882 174.900 -0.384 0.000 0.982 262 G CA 0.821 45.457 45.100 -0.774 0.000 0.662 262 G HN 1.352 nan 8.290 nan 0.000 0.527 263 H N 0.349 119.339 119.070 -0.133 0.000 2.505 263 H HA 0.660 5.216 4.556 -0.000 0.000 0.355 263 H C 0.731 175.947 175.328 -0.187 0.000 1.179 263 H CA 0.433 56.468 56.048 -0.021 0.000 1.343 263 H CB 1.531 31.340 29.762 0.077 0.000 1.501 263 H HN 0.760 nan 8.280 nan 0.000 0.569 264 G N -0.774 108.036 108.800 0.017 0.000 2.698 264 G HA2 0.419 4.379 3.960 -0.000 0.000 0.293 264 G HA3 0.419 4.379 3.960 -0.000 0.000 0.293 264 G C -1.367 173.532 174.900 -0.002 0.000 1.437 264 G CA -0.484 44.513 45.100 -0.171 0.000 0.852 264 G HN 0.605 nan 8.290 nan 0.000 0.499 265 S N -1.118 114.553 115.700 -0.048 0.000 2.543 265 S HA 0.808 5.278 4.470 -0.000 0.000 0.271 265 S C -0.135 174.288 174.600 -0.295 0.000 1.148 265 S CA 0.135 58.259 58.200 -0.127 0.000 0.914 265 S CB 1.475 64.706 63.200 0.053 0.000 1.096 265 S HN 1.675 nan 8.310 nan 0.000 0.471 266 G N 2.131 110.460 108.800 -0.785 0.000 2.498 266 G HA2 0.878 4.838 3.960 -0.000 0.000 0.312 266 G HA3 0.878 4.838 3.960 -0.000 0.000 0.312 266 G C -1.383 173.285 174.900 -0.387 0.000 1.230 266 G CA -0.841 43.864 45.100 -0.660 0.000 0.968 266 G HN 0.950 nan 8.290 nan 0.000 0.481 267 F N -1.803 117.958 119.950 -0.315 0.000 2.703 267 F HA 0.541 5.068 4.527 -0.000 0.000 0.308 267 F C -1.353 174.296 175.800 -0.252 0.000 1.126 267 F CA -2.158 55.699 58.000 -0.239 0.000 0.959 267 F CB 0.729 39.702 39.000 -0.045 0.000 1.297 267 F HN 0.504 nan 8.300 nan 0.000 0.441 268 Y N 1.838 122.226 120.300 0.147 0.000 2.304 268 Y HA 0.635 5.185 4.550 -0.000 0.000 0.327 268 Y C 0.211 176.221 175.900 0.183 0.000 1.209 268 Y CA -0.681 57.463 58.100 0.073 0.000 1.299 268 Y CB 1.125 39.625 38.460 0.067 0.000 1.249 268 Y HN 0.441 nan 8.280 nan 0.000 0.519 269 I N 1.499 122.252 120.570 0.305 0.000 2.436 269 I HA 0.428 4.598 4.170 -0.000 0.000 0.289 269 I C 0.650 176.871 176.117 0.173 0.000 1.010 269 I CA 0.037 61.481 61.300 0.241 0.000 1.098 269 I CB 1.690 39.818 38.000 0.213 0.000 1.266 269 I HN 0.941 nan 8.210 nan 0.000 0.434 270 G N 4.672 113.561 108.800 0.149 0.000 2.397 270 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.211 270 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.211 270 G C 0.025 174.977 174.900 0.087 0.000 1.077 270 G CA -0.093 45.070 45.100 0.105 0.000 0.649 270 G HN 0.599 nan 8.290 nan 0.000 0.511 271 D N 2.242 122.690 120.400 0.081 0.000 2.467 271 D HA 0.553 5.193 4.640 -0.000 0.000 0.220 271 D C -1.168 175.166 176.300 0.057 0.000 1.103 271 D CA -2.006 52.020 54.000 0.043 0.000 0.886 271 D CB 1.456 42.248 40.800 -0.015 0.000 1.025 271 D HN 0.188 nan 8.370 nan 0.000 0.514 272 P HA 0.055 nan 4.420 nan 0.000 0.258 272 P C 0.427 177.761 177.300 0.057 0.000 1.403 272 P CA -0.010 63.140 63.100 0.083 0.000 0.826 272 P CB 0.484 32.238 31.700 0.090 0.000 1.414 273 N N 0.281 119.002 118.700 0.034 0.000 2.092 273 N HA -0.093 4.646 4.740 -0.000 0.000 0.189 273 N C 1.618 177.149 175.510 0.036 0.000 1.040 273 N CA 0.816 53.882 53.050 0.026 0.000 0.845 273 N CB -1.010 37.482 38.487 0.008 0.000 1.017 273 N HN 0.061 nan 8.380 nan 0.000 0.426 274 L N 0.303 121.544 121.223 0.031 0.000 2.046 274 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 274 L C 2.011 178.925 176.870 0.073 0.000 1.077 274 L CA 1.081 55.960 54.840 0.064 0.000 0.747 274 L CB -0.588 41.515 42.059 0.073 0.000 0.896 274 L HN 0.183 nan 8.230 nan 0.000 0.432 275 L N -1.036 120.227 121.223 0.067 0.000 2.079 275 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 275 L C 2.270 179.146 176.870 0.010 0.000 1.081 275 L CA 1.657 56.512 54.840 0.025 0.000 0.752 275 L CB -0.782 41.300 42.059 0.038 0.000 0.896 275 L HN 0.306 nan 8.230 nan 0.000 0.433 276 L N -0.245 120.997 121.223 0.032 0.000 2.012 276 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 276 L C 2.377 179.266 176.870 0.032 0.000 1.073 276 L CA 2.309 57.165 54.840 0.027 0.000 0.748 276 L CB -1.294 40.785 42.059 0.034 0.000 0.891 276 L HN 0.444 nan 8.230 nan 0.000 0.431 277 A N -1.114 121.741 122.820 0.059 0.000 2.167 277 A HA -0.008 4.311 4.320 -0.000 0.000 0.214 277 A C 2.117 179.793 177.584 0.153 0.000 1.151 277 A CA 0.673 52.767 52.037 0.094 0.000 0.735 277 A CB -0.209 18.857 19.000 0.109 0.000 0.802 277 A HN 0.505 nan 8.150 nan 0.000 0.467 278 I N -1.669 118.951 120.570 0.083 0.000 2.512 278 I HA -0.014 4.155 4.170 -0.000 0.000 0.247 278 I C 1.902 177.996 176.117 -0.039 0.000 1.094 278 I CA 0.778 62.059 61.300 -0.031 0.000 1.427 278 I CB -0.024 37.832 38.000 -0.241 0.000 1.149 278 I HN 0.151 nan 8.210 nan 0.000 0.438 279 M N 0.452 120.013 119.600 -0.065 0.000 2.313 279 M HA 0.329 4.809 4.480 -0.000 0.000 0.273 279 M C 0.754 176.996 176.300 -0.095 0.000 1.049 279 M CA 0.203 55.439 55.300 -0.107 0.000 1.004 279 M CB -0.079 32.411 32.600 -0.183 0.000 1.461 279 M HN 0.313 nan 8.290 nan 0.000 0.514 280 G N 2.143 110.917 108.800 -0.042 0.000 2.855 280 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.352 280 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.352 280 G C -2.226 172.657 174.900 -0.028 0.000 1.415 280 G CA -0.412 44.671 45.100 -0.029 0.000 0.871 280 G HN 0.156 nan 8.290 nan 0.000 0.543 281 P HA 0.004 nan 4.420 nan 0.000 0.218 281 P C 1.582 178.890 177.300 0.012 0.000 1.152 281 P CA 1.497 64.602 63.100 0.007 0.000 0.826 281 P CB 0.039 31.746 31.700 0.012 0.000 0.790 282 K N -0.076 120.318 120.400 -0.010 0.000 2.026 282 K HA -0.038 4.282 4.320 -0.000 0.000 0.208 282 K C 2.134 178.741 176.600 0.012 0.000 1.048 282 K CA 1.224 57.512 56.287 0.002 0.000 0.929 282 K CB -0.949 31.535 32.500 -0.027 0.000 0.713 282 K HN 0.027 nan 8.250 nan 0.000 0.439 283 V N 1.592 121.453 119.914 -0.088 0.000 2.358 283 V HA -0.200 3.920 4.120 -0.000 0.000 0.246 283 V C 2.245 178.383 176.094 0.073 0.000 1.047 283 V CA 1.954 64.168 62.300 -0.144 0.000 1.035 283 V CB -0.682 30.861 31.823 -0.468 0.000 0.658 283 V HN 0.382 nan 8.190 nan 0.000 0.452 284 T N -0.241 114.342 114.554 0.048 0.000 2.684 284 T HA -0.288 4.061 4.350 -0.000 0.000 0.267 284 T C 1.853 176.664 174.700 0.186 0.000 1.036 284 T CA 2.087 64.260 62.100 0.122 0.000 1.148 284 T CB -0.206 68.705 68.868 0.071 0.000 0.863 284 T HN 0.690 nan 8.240 nan 0.000 0.436 285 E N -0.138 120.149 120.200 0.145 0.000 2.031 285 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 285 E C 2.050 178.765 176.600 0.191 0.000 0.994 285 E CA 1.053 57.535 56.400 0.138 0.000 0.800 285 E CB -0.363 29.400 29.700 0.104 0.000 0.752 285 E HN 0.637 nan 8.360 nan 0.000 0.447 286 Y N -0.001 120.371 120.300 0.121 0.000 2.241 286 Y HA -0.256 4.294 4.550 -0.000 0.000 0.286 286 Y C 1.937 177.977 175.900 0.234 0.000 1.166 286 Y CA 2.053 60.250 58.100 0.162 0.000 1.203 286 Y CB -0.251 38.326 38.460 0.195 0.000 0.977 286 Y HN 0.323 nan 8.280 nan 0.000 0.529 287 W N 0.439 121.825 121.300 0.143 0.000 2.518 287 W HA -0.103 4.557 4.660 -0.000 0.000 0.273 287 W C 1.446 177.956 176.519 -0.015 0.000 1.247 287 W CA 1.818 59.211 57.345 0.080 0.000 1.288 287 W CB 0.167 29.713 29.460 0.144 0.000 1.107 287 W HN 0.312 nan 8.180 nan 0.000 0.586 288 T N -3.323 111.285 114.554 0.091 0.000 2.980 288 T HA 0.230 4.579 4.350 -0.000 0.000 0.252 288 T C 0.373 175.055 174.700 -0.030 0.000 0.962 288 T CA -0.094 62.011 62.100 0.008 0.000 0.932 288 T CB 0.723 69.652 68.868 0.102 0.000 1.188 288 T HN -0.084 nan 8.240 nan 0.000 0.500 289 Q N 0.120 119.911 119.800 -0.016 0.000 2.433 289 Q HA 0.642 4.981 4.340 -0.000 0.000 0.279 289 Q C -0.069 175.901 176.000 -0.050 0.000 1.105 289 Q CA -0.270 55.517 55.803 -0.026 0.000 0.815 289 Q CB 2.222 30.965 28.738 0.008 0.000 1.403 289 Q HN 0.631 nan 8.270 nan 0.000 0.435 290 G N 0.538 109.308 108.800 -0.049 0.000 2.631 290 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.504 290 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.504 290 G C -2.362 172.489 174.900 -0.081 0.000 1.306 290 G CA -0.682 44.389 45.100 -0.047 0.000 0.897 290 G HN 0.480 nan 8.290 nan 0.000 0.520 291 P HA 0.048 nan 4.420 nan 0.000 0.216 291 P C 2.193 179.418 177.300 -0.125 0.000 1.153 291 P CA 2.947 66.002 63.100 -0.075 0.000 0.848 291 P CB -0.131 31.545 31.700 -0.039 0.000 0.787 292 A N 0.095 122.804 122.820 -0.185 0.000 1.898 292 A HA -0.036 4.284 4.320 -0.000 0.000 0.216 292 A C 2.355 179.729 177.584 -0.350 0.000 1.181 292 A CA 2.019 53.883 52.037 -0.289 0.000 0.620 292 A CB -1.538 17.157 19.000 -0.508 0.000 0.819 292 A HN 0.198 nan 8.150 nan 0.000 0.442 293 A N -0.392 122.207 122.820 -0.369 0.000 1.930 293 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 293 A C 1.889 179.325 177.584 -0.246 0.000 1.175 293 A CA 1.627 53.461 52.037 -0.339 0.000 0.627 293 A CB -0.491 18.336 19.000 -0.289 0.000 0.815 293 A HN 0.586 nan 8.150 nan 0.000 0.443 294 E N -0.437 119.654 120.200 -0.181 0.000 2.118 294 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 294 E C 2.089 178.609 176.600 -0.134 0.000 0.992 294 E CA 1.321 57.640 56.400 -0.135 0.000 0.804 294 E CB -0.037 29.604 29.700 -0.098 0.000 0.741 294 E HN 0.533 nan 8.360 nan 0.000 0.458 295 K N 0.092 120.407 120.400 -0.141 0.000 2.103 295 K HA -0.059 4.261 4.320 -0.000 0.000 0.204 295 K C 2.059 178.573 176.600 -0.143 0.000 1.052 295 K CA 0.874 57.087 56.287 -0.123 0.000 0.945 295 K CB -0.014 32.422 32.500 -0.106 0.000 0.722 295 K HN 0.086 nan 8.250 nan 0.000 0.443 296 A N 0.906 123.612 122.820 -0.191 0.000 1.883 296 A HA -0.153 4.166 4.320 -0.000 0.000 0.217 296 A C 2.208 179.670 177.584 -0.204 0.000 1.186 296 A CA 2.149 54.055 52.037 -0.219 0.000 0.624 296 A CB -0.703 18.103 19.000 -0.325 0.000 0.822 296 A HN 0.331 nan 8.150 nan 0.000 0.444 297 S N -0.752 114.828 115.700 -0.201 0.000 2.383 297 S HA -0.202 4.268 4.470 -0.000 0.000 0.229 297 S C 1.910 176.430 174.600 -0.133 0.000 1.030 297 S CA 1.572 59.671 58.200 -0.168 0.000 1.002 297 S CB -0.260 62.852 63.200 -0.146 0.000 0.829 297 S HN 0.721 nan 8.310 nan 0.000 0.467 298 E N 0.858 120.987 120.200 -0.119 0.000 2.047 298 E HA -0.076 4.274 4.350 -0.000 0.000 0.191 298 E C 2.280 178.821 176.600 -0.097 0.000 0.987 298 E CA 0.747 57.089 56.400 -0.096 0.000 0.799 298 E CB 0.034 29.683 29.700 -0.084 0.000 0.752 298 E HN 0.363 nan 8.360 nan 0.000 0.449 299 R N -0.174 120.261 120.500 -0.108 0.000 2.189 299 R HA -0.047 4.293 4.340 -0.000 0.000 0.223 299 R C 1.938 178.163 176.300 -0.126 0.000 1.092 299 R CA 0.711 56.747 56.100 -0.106 0.000 0.989 299 R CB 0.003 30.239 30.300 -0.106 0.000 0.876 299 R HN 0.242 nan 8.270 nan 0.000 0.457 300 L N -0.732 120.401 121.223 -0.149 0.000 2.640 300 L HA 0.282 4.622 4.340 -0.000 0.000 0.230 300 L C 0.981 177.753 176.870 -0.164 0.000 1.123 300 L CA 0.041 54.769 54.840 -0.187 0.000 0.900 300 L CB 0.472 42.402 42.059 -0.217 0.000 1.146 300 L HN 0.278 nan 8.230 nan 0.000 0.484 301 G N 0.871 109.598 108.800 -0.122 0.000 2.283 301 G HA2 -0.303 3.656 3.960 -0.000 0.000 0.280 301 G HA3 -0.303 3.656 3.960 -0.000 0.000 0.280 301 G C 0.154 174.998 174.900 -0.093 0.000 1.029 301 G CA 0.705 45.748 45.100 -0.094 0.000 0.840 301 G HN 0.414 nan 8.290 nan 0.000 0.505 302 S N -2.187 113.448 115.700 -0.108 0.000 2.563 302 S HA 0.595 5.065 4.470 -0.000 0.000 0.279 302 S C 1.001 175.540 174.600 -0.101 0.000 1.155 302 S CA 0.757 58.901 58.200 -0.093 0.000 0.928 302 S CB 1.109 64.251 63.200 -0.097 0.000 1.107 302 S HN 0.408 nan 8.310 nan 0.000 0.462 303 T N 3.184 117.693 114.554 -0.074 0.000 2.867 303 T HA -0.037 4.313 4.350 -0.000 0.000 0.268 303 T C 1.560 176.218 174.700 -0.069 0.000 1.057 303 T CA 1.632 63.687 62.100 -0.076 0.000 1.136 303 T CB -0.255 68.583 68.868 -0.050 0.000 0.874 303 T HN 0.771 nan 8.240 nan 0.000 0.466 304 E N 1.043 121.225 120.200 -0.030 0.000 2.031 304 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 304 E C 2.413 178.984 176.600 -0.048 0.000 0.994 304 E CA 0.976 57.386 56.400 0.017 0.000 0.800 304 E CB 0.041 29.808 29.700 0.111 0.000 0.752 304 E HN 0.349 nan 8.360 nan 0.000 0.447 305 R N -0.740 119.696 120.500 -0.106 0.000 2.105 305 R HA -0.103 4.237 4.340 -0.000 0.000 0.239 305 R C 2.352 178.413 176.300 -0.399 0.000 1.135 305 R CA 1.257 57.184 56.100 -0.289 0.000 0.967 305 R CB -0.262 29.872 30.300 -0.277 0.000 0.861 305 R HN 0.258 nan 8.270 nan 0.000 0.442 306 G N -0.810 107.805 108.800 -0.309 0.000 2.595 306 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.213 306 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.213 306 G C 1.105 175.745 174.900 -0.433 0.000 1.141 306 G CA 0.003 44.873 45.100 -0.383 0.000 0.806 306 G HN 0.259 nan 8.290 nan 0.000 0.530 307 Q N -1.287 118.346 119.800 -0.278 0.000 2.143 307 Q HA 0.181 4.521 4.340 -0.000 0.000 0.242 307 Q C 1.302 177.254 176.000 -0.080 0.000 0.790 307 Q CA 0.036 55.715 55.803 -0.206 0.000 0.954 307 Q CB 0.994 29.648 28.738 -0.140 0.000 1.155 307 Q HN 0.361 nan 8.270 nan 0.000 0.474 308 Q N 0.211 119.985 119.800 -0.044 0.000 2.159 308 Q HA 0.291 4.631 4.340 -0.000 0.000 0.217 308 Q C -0.580 175.489 176.000 0.116 0.000 0.818 308 Q CA -0.073 55.762 55.803 0.053 0.000 1.008 308 Q CB 1.136 29.913 28.738 0.064 0.000 1.148 308 Q HN 0.135 nan 8.270 nan 0.000 0.491 309 L N 1.460 122.736 121.223 0.089 0.000 2.264 309 L HA 0.480 4.820 4.340 -0.000 0.000 0.289 309 L C -0.625 176.469 176.870 0.373 0.000 1.044 309 L CA -0.567 54.376 54.840 0.172 0.000 0.807 309 L CB 0.750 42.758 42.059 -0.084 0.000 1.192 309 L HN 0.066 nan 8.230 nan 0.000 0.425 310 M N 3.138 122.947 119.600 0.347 0.000 2.190 310 M HA 0.421 4.901 4.480 -0.000 0.000 0.312 310 M C 0.255 176.725 176.300 0.283 0.000 0.990 310 M CA -1.078 54.412 55.300 0.317 0.000 0.927 310 M CB 1.280 34.069 32.600 0.315 0.000 1.571 310 M HN 0.654 nan 8.290 nan 0.000 0.427 311 A N 2.564 125.472 122.820 0.147 0.000 2.519 311 A HA -0.200 4.120 4.320 -0.000 0.000 0.297 311 A C 0.222 177.868 177.584 0.103 0.000 1.472 311 A CA 0.667 52.752 52.037 0.081 0.000 0.739 311 A CB -1.831 17.257 19.000 0.147 0.000 1.096 311 A HN 0.823 nan 8.150 nan 0.000 0.414 312 Q N 0.377 120.253 119.800 0.128 0.000 2.314 312 Q HA 0.459 4.799 4.340 -0.000 0.000 0.258 312 Q C 0.225 176.290 176.000 0.108 0.000 0.954 312 Q CA 0.178 56.077 55.803 0.160 0.000 0.890 312 Q CB 0.394 29.259 28.738 0.212 0.000 1.210 312 Q HN 1.022 nan 8.270 nan 0.000 0.410 313 H N 2.233 121.342 119.070 0.065 0.000 2.569 313 H HA 0.725 5.280 4.556 -0.000 0.000 0.357 313 H C -1.053 174.292 175.328 0.028 0.000 1.153 313 H CA -1.108 54.945 56.048 0.008 0.000 1.193 313 H CB 1.530 31.250 29.762 -0.072 0.000 1.602 313 H HN 0.631 nan 8.280 nan 0.000 0.523 314 M N 1.977 121.578 119.600 0.002 0.000 2.413 314 M HA 0.429 4.908 4.480 -0.000 0.000 0.287 314 M C -1.843 174.317 176.300 -0.233 0.000 1.186 314 M CA -0.216 54.962 55.300 -0.203 0.000 0.927 314 M CB 2.516 34.841 32.600 -0.458 0.000 1.715 314 M HN 0.832 nan 8.290 nan 0.000 0.478 315 T N 4.894 119.445 114.554 -0.005 0.000 2.809 315 T HA 0.527 4.877 4.350 -0.000 0.000 0.284 315 T C -0.647 174.188 174.700 0.226 0.000 0.992 315 T CA -0.497 61.676 62.100 0.122 0.000 0.957 315 T CB 0.969 69.990 68.868 0.256 0.000 0.942 315 T HN 0.444 nan 8.240 nan 0.000 0.439 316 I N 4.044 124.805 120.570 0.317 0.000 2.322 316 I HA 0.228 4.398 4.170 -0.000 0.000 0.292 316 I C 0.442 176.920 176.117 0.602 0.000 1.060 316 I CA -1.024 60.562 61.300 0.478 0.000 1.309 316 I CB -0.438 37.820 38.000 0.430 0.000 1.415 316 I HN 0.638 nan 8.210 nan 0.000 0.492 317 F N 10.417 130.699 119.950 0.553 0.000 2.629 317 F HA 0.052 4.578 4.527 -0.000 0.000 0.369 317 F C -1.143 174.888 175.800 0.384 0.000 1.125 317 F CA -0.472 57.692 58.000 0.274 0.000 1.330 317 F CB 0.635 39.590 39.000 -0.075 0.000 1.071 317 F HN 0.408 nan 8.300 nan 0.000 0.595 318 P HA -0.002 nan 4.420 nan 0.000 0.224 318 P C 0.324 177.510 177.300 -0.190 0.000 1.159 318 P CA 1.200 63.674 63.100 -1.043 0.000 0.824 318 P CB 0.249 31.099 31.700 -1.417 0.000 0.833 319 T N -4.176 110.394 114.554 0.026 0.000 3.337 319 T HA 0.234 4.584 4.350 -0.000 0.000 0.299 319 T C 0.027 174.844 174.700 0.194 0.000 0.998 319 T CA -0.447 61.820 62.100 0.279 0.000 0.948 319 T CB -1.469 67.543 68.868 0.240 0.000 1.170 319 T HN 0.023 nan 8.240 nan 0.000 0.508 320 C N 2.216 121.652 119.300 0.228 0.000 2.264 320 C HA 0.817 5.277 4.460 -0.000 0.000 0.324 320 C C -0.211 174.912 174.990 0.222 0.000 1.267 320 C CA -0.019 59.118 59.018 0.198 0.000 1.618 320 C CB -0.565 27.418 27.740 0.404 0.000 2.278 320 C HN 0.584 nan 8.230 nan 0.000 0.499 321 S N 4.475 120.192 115.700 0.029 0.000 2.548 321 S HA 0.958 5.427 4.470 -0.000 0.000 0.286 321 S C -1.026 173.613 174.600 0.065 0.000 1.098 321 S CA -0.377 57.798 58.200 -0.042 0.000 0.930 321 S CB 1.364 64.462 63.200 -0.169 0.000 1.070 321 S HN 0.856 nan 8.310 nan 0.000 0.480 322 F N -0.478 119.574 119.950 0.170 0.000 2.741 322 F HA 0.635 5.162 4.527 -0.000 0.000 0.311 322 F C -1.970 173.959 175.800 0.215 0.000 1.149 322 F CA -1.392 56.678 58.000 0.117 0.000 0.930 322 F CB 0.965 39.976 39.000 0.017 0.000 1.312 322 F HN 0.291 nan 8.300 nan 0.000 0.450 323 L N 2.056 123.437 121.223 0.264 0.000 2.408 323 L HA 0.451 4.791 4.340 -0.000 0.000 0.257 323 L C -2.732 174.187 176.870 0.082 0.000 1.053 323 L CA -1.829 53.064 54.840 0.089 0.000 0.922 323 L CB 1.209 43.164 42.059 -0.174 0.000 1.261 323 L HN 0.243 nan 8.230 nan 0.000 0.458 324 P HA 0.069 nan 4.420 nan 0.000 0.260 324 P C 0.940 178.184 177.300 -0.095 0.000 1.185 324 P CA 0.947 64.178 63.100 0.219 0.000 0.763 324 P CB 1.058 33.006 31.700 0.414 0.000 0.776 325 G N 3.084 111.517 108.800 -0.611 0.000 2.784 325 G HA2 -0.293 3.666 3.960 -0.000 0.000 0.204 325 G HA3 -0.293 3.666 3.960 -0.000 0.000 0.204 325 G C 0.932 175.448 174.900 -0.640 0.000 1.300 325 G CA 0.155 44.298 45.100 -1.595 0.000 0.863 325 G HN 0.424 nan 8.290 nan 0.000 0.541 326 I N 1.495 121.852 120.570 -0.354 0.000 2.286 326 I HA 0.084 4.254 4.170 -0.000 0.000 0.248 326 I C 1.540 177.663 176.117 0.011 0.000 1.115 326 I CA 1.812 63.016 61.300 -0.160 0.000 1.392 326 I CB -0.322 37.510 38.000 -0.281 0.000 1.065 326 I HN 0.487 nan 8.210 nan 0.000 0.418 327 N N -0.467 118.188 118.700 -0.075 0.000 2.829 327 N HA -0.171 4.569 4.740 -0.000 0.000 0.250 327 N C 0.254 175.713 175.510 -0.085 0.000 1.090 327 N CA 1.139 54.135 53.050 -0.090 0.000 0.781 327 N CB -1.688 36.645 38.487 -0.255 0.000 1.124 327 N HN 0.359 nan 8.380 nan 0.000 0.559 328 T N 0.160 114.681 114.554 -0.056 0.000 2.856 328 T HA 0.649 4.999 4.350 -0.000 0.000 0.292 328 T C 0.119 174.765 174.700 -0.090 0.000 0.980 328 T CA -0.456 61.606 62.100 -0.063 0.000 1.091 328 T CB 0.614 69.505 68.868 0.038 0.000 0.936 328 T HN 0.279 nan 8.240 nan 0.000 0.503 329 I N 4.904 125.296 120.570 -0.297 0.000 2.828 329 I HA 0.774 4.944 4.170 -0.000 0.000 0.302 329 I C -1.213 174.644 176.117 -0.434 0.000 1.101 329 I CA -0.942 60.159 61.300 -0.331 0.000 1.031 329 I CB 1.470 39.153 38.000 -0.528 0.000 1.231 329 I HN 0.767 nan 8.210 nan 0.000 0.427 330 R N 5.360 125.646 120.500 -0.356 0.000 2.690 330 R HA 0.733 5.073 4.340 -0.000 0.000 0.269 330 R C -2.265 173.703 176.300 -0.554 0.000 1.037 330 R CA -0.796 55.045 56.100 -0.432 0.000 0.877 330 R CB 1.269 31.197 30.300 -0.620 0.000 1.255 330 R HN 0.617 nan 8.270 nan 0.000 0.467 331 A N 1.383 123.909 122.820 -0.490 0.000 2.318 331 A HA 0.705 5.025 4.320 -0.000 0.000 0.324 331 A C -1.397 175.751 177.584 -0.727 0.000 1.170 331 A CA -0.802 50.902 52.037 -0.555 0.000 0.810 331 A CB 0.477 19.213 19.000 -0.439 0.000 1.198 331 A HN 0.566 nan 8.150 nan 0.000 0.484 332 W N 1.541 122.645 121.300 -0.326 0.000 2.365 332 W HA 0.532 5.192 4.660 -0.000 0.000 0.316 332 W C -0.065 176.203 176.519 -0.419 0.000 1.164 332 W CA -0.201 56.965 57.345 -0.298 0.000 1.204 332 W CB 0.849 30.249 29.460 -0.100 0.000 1.213 332 W HN 0.545 nan 8.180 nan 0.000 0.539 333 H N 3.098 122.156 119.070 -0.019 0.000 2.511 333 H HA 0.293 4.849 4.556 -0.000 0.000 0.328 333 H C -2.152 173.062 175.328 -0.191 0.000 1.044 333 H CA -2.476 53.433 56.048 -0.231 0.000 1.212 333 H CB 1.265 30.770 29.762 -0.428 0.000 1.428 333 H HN 0.049 nan 8.280 nan 0.000 0.483 334 P HA 0.163 nan 4.420 nan 0.000 0.271 334 P C 0.066 177.341 177.300 -0.042 0.000 1.218 334 P CA -0.497 62.558 63.100 -0.075 0.000 0.780 334 P CB 1.303 32.846 31.700 -0.262 0.000 0.901 335 R N 1.728 122.223 120.500 -0.007 0.000 2.638 335 R HA 0.445 4.785 4.340 -0.000 0.000 0.269 335 R C 0.549 176.729 176.300 -0.201 0.000 1.393 335 R CA -0.174 55.884 56.100 -0.071 0.000 1.531 335 R CB 0.239 30.503 30.300 -0.060 0.000 1.327 335 R HN 0.947 nan 8.270 nan 0.000 0.709 336 G N 2.108 110.582 108.800 -0.544 0.000 2.828 336 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.463 336 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.463 336 G C -1.885 172.522 174.900 -0.821 0.000 1.394 336 G CA -0.597 43.787 45.100 -1.194 0.000 0.862 336 G HN 0.112 nan 8.290 nan 0.000 0.540 337 P HA 0.003 nan 4.420 nan 0.000 0.229 337 P C 0.916 178.200 177.300 -0.026 0.000 1.160 337 P CA 1.096 64.123 63.100 -0.123 0.000 0.777 337 P CB 0.070 31.761 31.700 -0.015 0.000 0.814 338 N N -0.138 118.525 118.700 -0.062 0.000 2.235 338 N HA 0.084 4.824 4.740 -0.000 0.000 0.209 338 N C 0.138 175.654 175.510 0.011 0.000 1.122 338 N CA 0.270 53.321 53.050 0.001 0.000 0.845 338 N CB 1.109 39.596 38.487 0.000 0.000 1.004 338 N HN 0.357 nan 8.380 nan 0.000 0.499 339 E N 0.826 121.026 120.200 -0.000 0.000 2.375 339 E HA 0.405 4.754 4.350 -0.000 0.000 0.280 339 E C -1.398 175.228 176.600 0.043 0.000 0.972 339 E CA -0.635 55.779 56.400 0.022 0.000 0.782 339 E CB 2.099 31.801 29.700 0.003 0.000 1.229 339 E HN 0.100 nan 8.360 nan 0.000 0.439 340 I N -1.160 119.447 120.570 0.060 0.000 3.042 340 I HA 0.617 4.787 4.170 -0.000 0.000 0.310 340 I C -0.895 175.265 176.117 0.072 0.000 1.117 340 I CA -0.909 60.436 61.300 0.074 0.000 1.003 340 I CB 2.274 40.333 38.000 0.099 0.000 1.228 340 I HN 0.398 nan 8.210 nan 0.000 0.443 341 E N 2.114 122.369 120.200 0.091 0.000 2.191 341 E HA 0.568 4.918 4.350 -0.000 0.000 0.274 341 E C -1.299 175.366 176.600 0.107 0.000 0.948 341 E CA -0.981 55.502 56.400 0.137 0.000 0.802 341 E CB 2.947 32.831 29.700 0.308 0.000 1.137 341 E HN 0.422 nan 8.360 nan 0.000 0.397 342 V N 2.542 122.407 119.914 -0.082 0.000 2.398 342 V HA 0.277 4.396 4.120 -0.000 0.000 0.286 342 V C -1.080 175.031 176.094 0.028 0.000 1.026 342 V CA -0.811 61.346 62.300 -0.239 0.000 0.868 342 V CB 0.615 31.879 31.823 -0.933 0.000 0.982 342 V HN 0.617 nan 8.190 nan 0.000 0.443 343 W N 3.444 124.592 121.300 -0.254 0.000 2.362 343 W HA 0.791 5.450 4.660 -0.000 0.000 0.316 343 W C 0.051 176.580 176.519 0.017 0.000 1.024 343 W CA -0.826 56.507 57.345 -0.020 0.000 1.270 343 W CB 1.678 31.162 29.460 0.039 0.000 1.273 343 W HN 0.674 nan 8.180 nan 0.000 0.424 344 A N 4.875 127.898 122.820 0.339 0.000 2.365 344 A HA 0.976 5.296 4.320 -0.000 0.000 0.318 344 A C -1.370 176.430 177.584 0.359 0.000 1.091 344 A CA -0.535 51.665 52.037 0.272 0.000 0.763 344 A CB 1.214 20.437 19.000 0.372 0.000 1.248 344 A HN 0.621 nan 8.150 nan 0.000 0.442 345 F N -1.086 118.914 119.950 0.083 0.000 2.711 345 F HA 0.809 5.336 4.527 -0.000 0.000 0.313 345 F C -0.584 175.232 175.800 0.026 0.000 1.141 345 F CA -0.741 57.288 58.000 0.049 0.000 0.941 345 F CB 1.278 40.291 39.000 0.022 0.000 1.349 345 F HN 0.359 nan 8.300 nan 0.000 0.464 346 T N 2.170 116.807 114.554 0.139 0.000 2.823 346 T HA 0.620 4.970 4.350 -0.000 0.000 0.279 346 T C -0.748 173.957 174.700 0.009 0.000 0.998 346 T CA -0.611 61.484 62.100 -0.008 0.000 0.994 346 T CB 1.515 70.411 68.868 0.047 0.000 0.960 346 T HN 0.870 nan 8.240 nan 0.000 0.448 347 V N 1.661 121.496 119.914 -0.132 0.000 2.581 347 V HA 0.953 5.072 4.120 -0.000 0.000 0.303 347 V C -0.049 175.892 176.094 -0.254 0.000 1.041 347 V CA -0.951 61.253 62.300 -0.161 0.000 0.907 347 V CB 1.115 32.841 31.823 -0.163 0.000 0.994 347 V HN 0.755 nan 8.190 nan 0.000 0.442 348 V N 0.036 119.810 119.914 -0.234 0.000 2.960 348 V HA 0.649 4.769 4.120 -0.000 0.000 0.315 348 V C -0.371 175.639 176.094 -0.141 0.000 1.087 348 V CA -0.739 61.388 62.300 -0.287 0.000 0.982 348 V CB 1.776 33.461 31.823 -0.230 0.000 1.039 348 V HN 0.850 nan 8.190 nan 0.000 0.437 349 D N 1.932 122.284 120.400 -0.079 0.000 2.493 349 D HA 0.286 4.926 4.640 -0.000 0.000 0.240 349 D C 1.110 177.416 176.300 0.010 0.000 1.142 349 D CA 0.858 54.874 54.000 0.027 0.000 0.872 349 D CB 1.836 42.730 40.800 0.158 0.000 1.173 349 D HN 0.911 nan 8.370 nan 0.000 0.467 350 A N 2.957 125.787 122.820 0.017 0.000 2.014 350 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 350 A C 1.349 178.946 177.584 0.022 0.000 1.163 350 A CA 1.155 53.199 52.037 0.011 0.000 0.652 350 A CB -0.058 18.953 19.000 0.018 0.000 0.808 350 A HN 0.577 nan 8.150 nan 0.000 0.449 351 D N -0.280 120.145 120.400 0.042 0.000 2.328 351 D HA 0.387 5.026 4.640 -0.000 0.000 0.221 351 D C 0.587 176.935 176.300 0.079 0.000 1.072 351 D CA 0.387 54.417 54.000 0.050 0.000 0.850 351 D CB -0.480 40.348 40.800 0.047 0.000 0.922 351 D HN 0.341 nan 8.370 nan 0.000 0.516 352 A N 1.077 123.950 122.820 0.087 0.000 2.407 352 A HA 0.465 4.785 4.320 -0.000 0.000 0.248 352 A C -2.180 175.432 177.584 0.048 0.000 1.082 352 A CA -1.064 51.033 52.037 0.101 0.000 0.785 352 A CB -0.155 18.837 19.000 -0.014 0.000 1.020 352 A HN 0.055 nan 8.150 nan 0.000 0.489 353 P HA 0.026 nan 4.420 nan 0.000 0.266 353 P C 0.583 177.889 177.300 0.009 0.000 1.193 353 P CA -0.078 63.045 63.100 0.037 0.000 0.770 353 P CB 0.467 32.199 31.700 0.052 0.000 0.836 354 E N 1.499 121.705 120.200 0.011 0.000 2.265 354 E HA -0.210 4.140 4.350 -0.000 0.000 0.196 354 E C 1.483 178.083 176.600 0.001 0.000 0.996 354 E CA 1.058 57.460 56.400 0.004 0.000 0.832 354 E CB -0.050 29.653 29.700 0.005 0.000 0.756 354 E HN 0.613 nan 8.360 nan 0.000 0.491 355 E N 0.022 120.223 120.200 0.002 0.000 2.152 355 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 355 E C 1.897 178.487 176.600 -0.017 0.000 0.983 355 E CA 0.634 57.032 56.400 -0.003 0.000 0.818 355 E CB 0.090 29.792 29.700 0.004 0.000 0.758 355 E HN 0.075 nan 8.360 nan 0.000 0.467 356 M N 1.038 120.619 119.600 -0.033 0.000 2.193 356 M HA -0.066 4.414 4.480 -0.000 0.000 0.265 356 M C 1.720 178.025 176.300 0.008 0.000 1.071 356 M CA 1.515 56.771 55.300 -0.074 0.000 1.140 356 M CB 0.046 32.517 32.600 -0.214 0.000 1.369 356 M HN -0.151 nan 8.290 nan 0.000 0.423 357 K N -0.433 119.968 120.400 0.002 0.000 2.103 357 K HA -0.224 4.096 4.320 -0.000 0.000 0.207 357 K C 1.939 178.567 176.600 0.047 0.000 1.048 357 K CA 1.659 57.963 56.287 0.028 0.000 0.930 357 K CB -0.241 32.257 32.500 -0.004 0.000 0.716 357 K HN 0.331 nan 8.250 nan 0.000 0.444 358 E N 1.471 121.683 120.200 0.021 0.000 2.107 358 E HA -0.191 4.159 4.350 -0.000 0.000 0.191 358 E C 1.784 178.391 176.600 0.012 0.000 0.982 358 E CA 1.397 57.805 56.400 0.015 0.000 0.809 358 E CB 0.046 29.747 29.700 0.002 0.000 0.756 358 E HN 0.199 nan 8.360 nan 0.000 0.459 359 E N -0.936 119.258 120.200 -0.010 0.000 2.107 359 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 359 E C 1.707 178.260 176.600 -0.078 0.000 0.982 359 E CA 1.063 57.427 56.400 -0.061 0.000 0.809 359 E CB -0.475 29.156 29.700 -0.115 0.000 0.756 359 E HN 0.448 nan 8.360 nan 0.000 0.459 360 Y N 0.218 120.478 120.300 -0.068 0.000 2.207 360 Y HA -0.171 4.379 4.550 -0.000 0.000 0.287 360 Y C 2.543 178.421 175.900 -0.036 0.000 1.156 360 Y CA 1.726 59.788 58.100 -0.064 0.000 1.182 360 Y CB 0.017 38.425 38.460 -0.086 0.000 0.979 360 Y HN -0.000 nan 8.280 nan 0.000 0.521 361 R N 0.179 120.752 120.500 0.121 0.000 2.066 361 R HA -0.188 4.151 4.340 -0.000 0.000 0.232 361 R C 2.081 178.410 176.300 0.047 0.000 1.131 361 R CA 1.838 57.983 56.100 0.074 0.000 0.955 361 R CB -0.147 30.181 30.300 0.046 0.000 0.851 361 R HN 0.425 nan 8.270 nan 0.000 0.432 362 Q N -0.575 119.239 119.800 0.023 0.000 2.123 362 Q HA -0.126 4.214 4.340 -0.000 0.000 0.199 362 Q C 2.105 178.111 176.000 0.010 0.000 0.966 362 Q CA 0.901 56.710 55.803 0.009 0.000 0.845 362 Q CB 0.143 28.878 28.738 -0.005 0.000 0.907 362 Q HN 0.343 nan 8.270 nan 0.000 0.439 363 Q N -0.387 119.411 119.800 -0.003 0.000 2.245 363 Q HA -0.057 4.283 4.340 -0.000 0.000 0.201 363 Q C 1.966 177.987 176.000 0.036 0.000 0.955 363 Q CA 1.110 56.908 55.803 -0.009 0.000 0.870 363 Q CB -0.154 28.539 28.738 -0.075 0.000 0.945 363 Q HN 0.266 nan 8.270 nan 0.000 0.461 364 T N 1.268 115.862 114.554 0.065 0.000 2.851 364 T HA -0.065 4.285 4.350 -0.000 0.000 0.262 364 T C 1.805 176.576 174.700 0.119 0.000 1.043 364 T CA 0.915 63.088 62.100 0.121 0.000 1.140 364 T CB 0.030 68.981 68.868 0.138 0.000 0.872 364 T HN 0.270 nan 8.240 nan 0.000 0.446 365 L N 0.013 121.279 121.223 0.072 0.000 2.313 365 L HA 0.390 4.730 4.340 -0.000 0.000 0.214 365 L C 2.287 179.166 176.870 0.015 0.000 1.119 365 L CA 1.304 56.168 54.840 0.040 0.000 0.809 365 L CB -0.701 41.370 42.059 0.020 0.000 0.933 365 L HN 0.013 nan 8.230 nan 0.000 0.449 366 R N 0.232 120.747 120.500 0.025 0.000 2.193 366 R HA -0.059 4.281 4.340 -0.000 0.000 0.213 366 R C 1.656 177.977 176.300 0.035 0.000 1.055 366 R CA 1.583 57.693 56.100 0.017 0.000 0.995 366 R CB -0.062 30.252 30.300 0.022 0.000 0.893 366 R HN 0.739 nan 8.270 nan 0.000 0.459 367 T N -3.235 111.354 114.554 0.057 0.000 3.205 367 T HA 0.149 4.499 4.350 -0.000 0.000 0.238 367 T C 0.630 175.225 174.700 -0.175 0.000 0.974 367 T CA -0.176 61.941 62.100 0.029 0.000 1.246 367 T CB -0.067 68.817 68.868 0.027 0.000 1.007 367 T HN 0.002 nan 8.240 nan 0.000 0.414 368 F N 3.562 123.558 119.950 0.076 0.000 2.461 368 F HA 0.660 5.187 4.527 -0.000 0.000 0.321 368 F C 0.550 176.437 175.800 0.146 0.000 1.203 368 F CA -0.627 57.459 58.000 0.144 0.000 1.238 368 F CB 0.492 39.578 39.000 0.143 0.000 1.528 368 F HN 0.430 nan 8.300 nan 0.000 0.554 369 S N -0.702 115.052 115.700 0.090 0.000 2.656 369 S HA 0.741 5.210 4.470 -0.000 0.000 0.273 369 S C 0.744 175.065 174.600 -0.466 0.000 1.168 369 S CA -0.368 57.737 58.200 -0.158 0.000 0.817 369 S CB 1.212 64.324 63.200 -0.146 0.000 1.146 369 S HN 0.208 nan 8.310 nan 0.000 0.475 370 A N 0.691 122.832 122.820 -1.132 0.000 1.917 370 A HA 0.140 4.460 4.320 -0.000 0.000 0.219 370 A C 1.885 179.193 177.584 -0.459 0.000 1.182 370 A CA 2.121 53.476 52.037 -1.138 0.000 0.633 370 A CB -1.572 16.631 19.000 -1.327 0.000 0.819 370 A HN 1.516 nan 8.150 nan 0.000 0.448 371 G N -1.174 107.423 108.800 -0.339 0.000 3.088 371 G HA2 0.410 4.370 3.960 -0.000 0.000 0.217 371 G HA3 0.410 4.370 3.960 -0.000 0.000 0.217 371 G C 0.730 175.547 174.900 -0.138 0.000 1.159 371 G CA 0.552 45.536 45.100 -0.192 0.000 0.760 371 G HN 0.768 nan 8.290 nan 0.000 0.550 372 G N 0.053 108.771 108.800 -0.137 0.000 2.594 372 G HA2 0.325 4.285 3.960 -0.000 0.000 0.243 372 G HA3 0.325 4.285 3.960 -0.000 0.000 0.243 372 G C 1.295 176.145 174.900 -0.085 0.000 1.229 372 G CA 0.297 45.346 45.100 -0.084 0.000 0.843 372 G HN 0.561 nan 8.290 nan 0.000 0.578 373 V N -0.915 118.964 119.914 -0.058 0.000 2.970 373 V HA 0.063 4.182 4.120 -0.000 0.000 0.260 373 V C 1.805 177.734 176.094 -0.274 0.000 1.100 373 V CA 1.216 63.433 62.300 -0.139 0.000 1.122 373 V CB -0.940 30.796 31.823 -0.145 0.000 0.721 373 V HN 0.504 nan 8.190 nan 0.000 0.483 374 F N 1.110 120.862 119.950 -0.329 0.000 2.208 374 F HA 0.243 4.770 4.527 -0.000 0.000 0.282 374 F C 2.514 178.173 175.800 -0.234 0.000 1.071 374 F CA 1.500 59.227 58.000 -0.455 0.000 1.228 374 F CB -0.479 37.822 39.000 -1.166 0.000 1.088 374 F HN 0.093 nan 8.300 nan 0.000 0.512 375 E N 0.079 120.208 120.200 -0.118 0.000 2.274 375 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 375 E C 1.993 178.616 176.600 0.037 0.000 0.996 375 E CA 0.601 57.035 56.400 0.056 0.000 0.840 375 E CB -0.037 29.784 29.700 0.202 0.000 0.772 375 E HN 0.403 nan 8.360 nan 0.000 0.491 376 Q N 0.273 120.052 119.800 -0.034 0.000 2.118 376 Q HA -0.251 4.089 4.340 -0.000 0.000 0.211 376 Q C 1.447 177.406 176.000 -0.067 0.000 0.998 376 Q CA 2.033 57.802 55.803 -0.056 0.000 0.872 376 Q CB -0.033 28.653 28.738 -0.086 0.000 0.925 376 Q HN 0.360 nan 8.270 nan 0.000 0.414 377 D N -0.182 120.166 120.400 -0.085 0.000 2.194 377 D HA -0.095 4.545 4.640 -0.000 0.000 0.204 377 D C 1.307 177.462 176.300 -0.242 0.000 0.964 377 D CA 0.764 54.673 54.000 -0.153 0.000 0.846 377 D CB -0.213 40.473 40.800 -0.191 0.000 0.962 377 D HN 0.259 nan 8.370 nan 0.000 0.490 378 D N 0.502 120.745 120.400 -0.261 0.000 2.144 378 D HA -0.100 4.540 4.640 -0.000 0.000 0.199 378 D C 2.106 177.925 176.300 -0.802 0.000 0.984 378 D CA 1.124 54.721 54.000 -0.672 0.000 0.834 378 D CB -0.233 40.135 40.800 -0.720 0.000 0.955 378 D HN 0.253 nan 8.370 nan 0.000 0.465 379 G N 1.088 109.702 108.800 -0.310 0.000 2.402 379 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.216 379 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.216 379 G C 1.599 176.485 174.900 -0.024 0.000 1.162 379 G CA 0.848 45.928 45.100 -0.034 0.000 0.777 379 G HN 0.257 nan 8.290 nan 0.000 0.539 380 E N 0.955 121.104 120.200 -0.085 0.000 2.072 380 E HA -0.067 4.283 4.350 -0.000 0.000 0.191 380 E C 2.161 178.704 176.600 -0.095 0.000 0.985 380 E CA 1.541 57.899 56.400 -0.069 0.000 0.801 380 E CB -0.466 29.183 29.700 -0.084 0.000 0.750 380 E HN 0.608 nan 8.360 nan 0.000 0.452 381 N N -0.821 117.772 118.700 -0.178 0.000 2.080 381 N HA -0.136 4.603 4.740 -0.000 0.000 0.189 381 N C 1.375 176.835 175.510 -0.084 0.000 1.036 381 N CA 1.078 54.026 53.050 -0.171 0.000 0.846 381 N CB -0.253 38.089 38.487 -0.242 0.000 1.015 381 N HN 0.243 nan 8.380 nan 0.000 0.423 382 W N 1.332 122.517 121.300 -0.192 0.000 2.321 382 W HA -0.089 4.571 4.660 -0.000 0.000 0.306 382 W C 2.135 178.515 176.519 -0.231 0.000 1.217 382 W CA 0.369 57.546 57.345 -0.280 0.000 1.257 382 W CB -1.222 28.142 29.460 -0.160 0.000 1.145 382 W HN -0.084 nan 8.180 nan 0.000 0.509 383 V N 0.326 120.304 119.914 0.106 0.000 2.427 383 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 383 V C 2.321 178.411 176.094 -0.006 0.000 1.051 383 V CA 1.826 64.161 62.300 0.057 0.000 1.048 383 V CB -0.524 31.341 31.823 0.070 0.000 0.666 383 V HN 0.063 nan 8.190 nan 0.000 0.456 384 E N -0.204 119.973 120.200 -0.038 0.000 2.112 384 E HA -0.054 4.295 4.350 -0.000 0.000 0.190 384 E C 2.210 178.755 176.600 -0.091 0.000 0.979 384 E CA 0.868 57.234 56.400 -0.056 0.000 0.814 384 E CB -0.099 29.563 29.700 -0.063 0.000 0.762 384 E HN 0.555 nan 8.360 nan 0.000 0.460 385 I N 1.065 121.532 120.570 -0.171 0.000 2.151 385 I HA -0.336 3.833 4.170 -0.000 0.000 0.243 385 I C 2.677 178.697 176.117 -0.162 0.000 1.080 385 I CA 1.325 62.463 61.300 -0.269 0.000 1.339 385 I CB -0.163 37.445 38.000 -0.653 0.000 1.039 385 I HN 0.081 nan 8.210 nan 0.000 0.409 386 Q N 0.301 120.024 119.800 -0.129 0.000 2.049 386 Q HA -0.197 4.143 4.340 -0.000 0.000 0.198 386 Q C 2.245 178.257 176.000 0.020 0.000 0.971 386 Q CA 1.487 57.285 55.803 -0.009 0.000 0.833 386 Q CB -0.112 28.638 28.738 0.020 0.000 0.896 386 Q HN 0.312 nan 8.270 nan 0.000 0.434 387 Q N -0.541 119.263 119.800 0.005 0.000 2.096 387 Q HA -0.111 4.229 4.340 -0.000 0.000 0.204 387 Q C 2.113 178.125 176.000 0.020 0.000 0.982 387 Q CA 1.404 57.217 55.803 0.015 0.000 0.850 387 Q CB -0.339 28.404 28.738 0.008 0.000 0.901 387 Q HN 0.310 nan 8.270 nan 0.000 0.422 388 V N 1.088 121.009 119.914 0.012 0.000 2.407 388 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 388 V C 2.165 178.288 176.094 0.048 0.000 1.055 388 V CA 1.208 63.523 62.300 0.024 0.000 1.049 388 V CB -0.454 31.378 31.823 0.015 0.000 0.662 388 V HN 0.307 nan 8.190 nan 0.000 0.455 389 L N -0.472 120.789 121.223 0.063 0.000 2.650 389 L HA 0.023 4.363 4.340 -0.000 0.000 0.235 389 L C 2.406 179.314 176.870 0.064 0.000 1.149 389 L CA 0.265 55.152 54.840 0.079 0.000 0.887 389 L CB -0.508 41.626 42.059 0.125 0.000 1.021 389 L HN 0.216 nan 8.230 nan 0.000 0.441 390 R N 0.672 121.205 120.500 0.054 0.000 2.189 390 R HA 0.028 4.368 4.340 -0.000 0.000 0.223 390 R C 1.107 177.443 176.300 0.060 0.000 1.092 390 R CA 0.452 56.584 56.100 0.053 0.000 0.989 390 R CB -0.353 29.974 30.300 0.043 0.000 0.876 390 R HN 0.312 nan 8.270 nan 0.000 0.457 391 G N -0.813 108.021 108.800 0.057 0.000 2.539 391 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.258 391 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.258 391 G C 0.563 175.510 174.900 0.080 0.000 1.202 391 G CA -0.375 44.768 45.100 0.071 0.000 0.851 391 G HN 0.240 nan 8.290 nan 0.000 0.556 392 H N 0.863 119.943 119.070 0.017 0.000 2.343 392 H HA 0.032 4.588 4.556 -0.000 0.000 0.303 392 H C 1.776 177.108 175.328 0.007 0.000 1.068 392 H CA 1.120 57.176 56.048 0.013 0.000 1.359 392 H CB 0.306 30.075 29.762 0.011 0.000 1.402 392 H HN 0.333 nan 8.280 nan 0.000 0.515 393 K N 0.929 121.337 120.400 0.012 0.000 2.211 393 K HA 0.006 4.326 4.320 -0.000 0.000 0.203 393 K C 2.197 178.756 176.600 -0.069 0.000 1.050 393 K CA 0.860 57.121 56.287 -0.043 0.000 0.945 393 K CB -0.509 32.023 32.500 0.054 0.000 0.732 393 K HN 0.360 nan 8.250 nan 0.000 0.451 394 A N 1.150 123.952 122.820 -0.030 0.000 1.972 394 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 394 A C 1.933 179.475 177.584 -0.072 0.000 1.169 394 A CA 1.171 53.202 52.037 -0.010 0.000 0.635 394 A CB -0.217 18.803 19.000 0.034 0.000 0.810 394 A HN 0.233 nan 8.150 nan 0.000 0.446 395 R N -0.219 120.210 120.500 -0.120 0.000 2.334 395 R HA 0.061 4.401 4.340 -0.000 0.000 0.216 395 R C 1.382 177.556 176.300 -0.210 0.000 0.905 395 R CA 0.699 56.704 56.100 -0.159 0.000 1.064 395 R CB 0.140 30.378 30.300 -0.103 0.000 1.046 395 R HN 0.610 nan 8.270 nan 0.000 0.508 396 S N -0.486 115.077 115.700 -0.229 0.000 2.540 396 S HA 0.253 4.723 4.470 -0.000 0.000 0.218 396 S C 0.524 175.038 174.600 -0.144 0.000 0.977 396 S CA -0.504 57.568 58.200 -0.213 0.000 0.918 396 S CB 0.482 63.520 63.200 -0.269 0.000 0.806 396 S HN 0.035 nan 8.310 nan 0.000 0.496 397 R N 1.678 122.086 120.500 -0.154 0.000 2.673 397 R HA 0.487 4.827 4.340 -0.000 0.000 0.281 397 R C -3.239 172.948 176.300 -0.189 0.000 0.991 397 R CA -1.953 54.074 56.100 -0.122 0.000 0.896 397 R CB 1.664 31.927 30.300 -0.063 0.000 1.201 397 R HN 0.175 nan 8.270 nan 0.000 0.457 398 P HA 0.107 nan 4.420 nan 0.000 0.271 398 P C -0.492 176.769 177.300 -0.065 0.000 1.216 398 P CA 0.066 63.061 63.100 -0.176 0.000 0.776 398 P CB 0.442 32.083 31.700 -0.097 0.000 0.881 399 F N 0.893 120.821 119.950 -0.037 0.000 2.450 399 F HA 0.102 4.628 4.527 -0.000 0.000 0.339 399 F C 1.737 177.517 175.800 -0.034 0.000 1.146 399 F CA -0.655 57.332 58.000 -0.021 0.000 1.267 399 F CB 0.435 39.437 39.000 0.003 0.000 1.178 399 F HN 0.282 nan 8.300 nan 0.000 0.585 400 N N 1.995 120.814 118.700 0.198 0.000 2.439 400 N HA 0.219 4.959 4.740 -0.000 0.000 0.243 400 N C -0.658 174.890 175.510 0.063 0.000 1.088 400 N CA 0.017 53.120 53.050 0.089 0.000 0.940 400 N CB 1.168 39.693 38.487 0.063 0.000 1.180 400 N HN 0.691 nan 8.380 nan 0.000 0.505 401 A N 3.618 126.462 122.820 0.039 0.000 3.106 401 A HA 0.125 4.445 4.320 -0.000 0.000 0.306 401 A C 1.009 178.600 177.584 0.011 0.000 1.192 401 A CA -0.522 51.531 52.037 0.027 0.000 0.994 401 A CB -0.249 18.758 19.000 0.011 0.000 1.107 401 A HN 0.823 nan 8.150 nan 0.000 0.585 402 E N -0.165 120.037 120.200 0.003 0.000 2.489 402 E HA 0.165 4.514 4.350 -0.000 0.000 0.204 402 E C 0.692 177.281 176.600 -0.017 0.000 1.006 402 E CA -0.422 55.975 56.400 -0.005 0.000 0.936 402 E CB -0.047 29.652 29.700 -0.002 0.000 1.002 402 E HN 0.580 nan 8.360 nan 0.000 0.488 403 M N 1.666 121.243 119.600 -0.037 0.000 2.284 403 M HA 0.066 4.546 4.480 -0.000 0.000 0.351 403 M C 0.692 176.973 176.300 -0.031 0.000 1.443 403 M CA 1.954 57.214 55.300 -0.067 0.000 1.031 403 M CB 0.087 32.597 32.600 -0.150 0.000 1.893 403 M HN 0.446 nan 8.290 nan 0.000 0.456 404 G N 4.373 113.165 108.800 -0.014 0.000 2.148 404 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.254 404 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.254 404 G C 0.028 174.933 174.900 0.007 0.000 0.981 404 G CA -0.083 45.024 45.100 0.012 0.000 0.670 404 G HN 0.693 nan 8.290 nan 0.000 0.528 405 L N 0.132 121.355 121.223 -0.000 0.000 2.584 405 L HA 0.322 4.662 4.340 -0.000 0.000 0.272 405 L C 1.879 178.751 176.870 0.003 0.000 1.195 405 L CA 1.738 56.578 54.840 0.000 0.000 0.920 405 L CB 0.299 42.358 42.059 -0.002 0.000 1.173 405 L HN 1.143 nan 8.230 nan 0.000 0.489 406 G N 2.812 111.615 108.800 0.004 0.000 2.267 406 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.257 406 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.257 406 G C 0.544 175.450 174.900 0.010 0.000 0.998 406 G CA 0.020 45.123 45.100 0.006 0.000 0.620 406 G HN 0.647 nan 8.290 nan 0.000 0.529 407 Q N 1.983 121.790 119.800 0.012 0.000 3.247 407 Q HA 0.405 4.745 4.340 -0.000 0.000 0.326 407 Q C 0.777 176.793 176.000 0.026 0.000 1.402 407 Q CA 0.605 56.419 55.803 0.018 0.000 0.994 407 Q CB 0.109 28.858 28.738 0.019 0.000 1.647 407 Q HN 0.687 nan 8.270 nan 0.000 0.523 408 T N -3.261 111.306 114.554 0.023 0.000 2.807 408 T HA 0.588 4.937 4.350 -0.000 0.000 0.277 408 T C -0.902 173.818 174.700 0.033 0.000 1.006 408 T CA -0.841 61.274 62.100 0.026 0.000 1.006 408 T CB 2.231 71.109 68.868 0.017 0.000 1.274 408 T HN 0.091 nan 8.240 nan 0.000 0.569 409 D N -1.007 119.418 120.400 0.041 0.000 2.419 409 D HA 0.311 4.951 4.640 -0.000 0.000 0.219 409 D C 0.075 176.411 176.300 0.060 0.000 1.349 409 D CA -0.487 53.542 54.000 0.049 0.000 0.964 409 D CB 1.052 41.887 40.800 0.058 0.000 1.463 409 D HN 0.412 nan 8.370 nan 0.000 0.573 410 S N 2.143 117.875 115.700 0.053 0.000 2.575 410 S HA 0.082 4.552 4.470 -0.000 0.000 0.215 410 S C 0.605 175.241 174.600 0.060 0.000 0.966 410 S CA -0.248 57.989 58.200 0.061 0.000 0.911 410 S CB 0.376 63.607 63.200 0.051 0.000 0.780 410 S HN 0.438 nan 8.310 nan 0.000 0.514 411 D N 2.183 122.615 120.400 0.054 0.000 2.957 411 D HA 0.161 4.800 4.640 -0.000 0.000 0.352 411 D C -0.588 175.743 176.300 0.051 0.000 1.352 411 D CA -0.309 53.718 54.000 0.046 0.000 0.831 411 D CB -0.332 40.489 40.800 0.035 0.000 1.147 411 D HN 0.079 nan 8.370 nan 0.000 0.467 412 N N 1.479 120.222 118.700 0.071 0.000 2.468 412 N HA 0.021 4.761 4.740 -0.000 0.000 0.265 412 N C -1.392 174.151 175.510 0.056 0.000 1.199 412 N CA -0.880 52.224 53.050 0.089 0.000 0.928 412 N CB 1.644 40.222 38.487 0.152 0.000 1.059 412 N HN 0.084 nan 8.380 nan 0.000 0.467 413 P HA -0.034 nan 4.420 nan 0.000 0.219 413 P C 0.118 177.390 177.300 -0.047 0.000 1.150 413 P CA 1.090 64.191 63.100 0.002 0.000 0.814 413 P CB 0.517 32.222 31.700 0.009 0.000 0.787 414 D N -1.981 118.376 120.400 -0.072 0.000 2.301 414 D HA 0.028 4.667 4.640 -0.000 0.000 0.206 414 D C 0.114 176.085 176.300 -0.547 0.000 0.979 414 D CA 0.713 54.544 54.000 -0.281 0.000 0.874 414 D CB 0.024 40.620 40.800 -0.340 0.000 0.968 414 D HN 0.287 nan 8.370 nan 0.000 0.510 415 Y N 1.040 121.301 120.300 -0.065 0.000 2.329 415 Y HA 0.301 4.851 4.550 -0.000 0.000 0.328 415 Y C -2.146 173.625 175.900 -0.216 0.000 0.992 415 Y CA -2.276 55.688 58.100 -0.228 0.000 1.151 415 Y CB 2.331 40.855 38.460 0.108 0.000 1.150 415 Y HN -0.195 nan 8.280 nan 0.000 0.450 416 P HA 0.424 nan 4.420 nan 0.000 0.274 416 P C 0.418 177.801 177.300 0.139 0.000 1.237 416 P CA 0.426 63.450 63.100 -0.127 0.000 0.793 416 P CB 1.676 33.212 31.700 -0.274 0.000 0.977 417 G N 0.695 109.617 108.800 0.203 0.000 2.548 417 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.208 417 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.208 417 G C -0.916 174.116 174.900 0.220 0.000 1.308 417 G CA -0.605 44.697 45.100 0.336 0.000 0.924 417 G HN 0.621 nan 8.290 nan 0.000 0.540 418 T N 0.785 115.434 114.554 0.158 0.000 2.743 418 T HA 0.569 4.919 4.350 -0.000 0.000 0.293 418 T C -0.013 174.728 174.700 0.068 0.000 0.945 418 T CA 0.148 62.292 62.100 0.074 0.000 1.030 418 T CB 0.963 69.835 68.868 0.008 0.000 0.912 418 T HN 0.560 nan 8.240 nan 0.000 0.483 419 I N 2.953 123.568 120.570 0.075 0.000 2.441 419 I HA 0.483 4.653 4.170 -0.000 0.000 0.295 419 I C 0.329 176.458 176.117 0.021 0.000 0.994 419 I CA 0.118 61.451 61.300 0.056 0.000 1.144 419 I CB 1.919 39.980 38.000 0.102 0.000 1.314 419 I HN 0.583 nan 8.210 nan 0.000 0.445 420 S N 3.536 119.226 115.700 -0.016 0.000 2.740 420 S HA 0.461 4.931 4.470 -0.000 0.000 0.300 420 S C -0.926 173.686 174.600 0.020 0.000 1.147 420 S CA -0.621 57.587 58.200 0.013 0.000 0.871 420 S CB 1.046 64.246 63.200 0.000 0.000 1.173 420 S HN 0.451 nan 8.310 nan 0.000 0.510 421 Y N 0.656 120.916 120.300 -0.066 0.000 2.550 421 Y HA 0.060 4.609 4.550 -0.000 0.000 0.343 421 Y C 1.584 177.402 175.900 -0.136 0.000 1.245 421 Y CA 0.372 58.421 58.100 -0.085 0.000 1.462 421 Y CB 0.479 38.923 38.460 -0.028 0.000 1.340 421 Y HN 0.365 nan 8.280 nan 0.000 0.604 422 V N 5.828 125.199 119.914 -0.906 0.000 2.490 422 V HA -0.241 3.878 4.120 -0.000 0.000 0.250 422 V C -0.060 175.703 176.094 -0.552 0.000 1.061 422 V CA 1.404 63.231 62.300 -0.787 0.000 1.064 422 V CB -0.654 30.603 31.823 -0.944 0.000 0.670 422 V HN 0.650 nan 8.190 nan 0.000 0.461 423 Y N 0.788 120.859 120.300 -0.381 0.000 2.477 423 Y HA 0.553 5.103 4.550 -0.000 0.000 0.349 423 Y C 0.365 176.264 175.900 -0.001 0.000 0.977 423 Y CA 0.197 58.270 58.100 -0.045 0.000 1.214 423 Y CB 0.925 39.472 38.460 0.145 0.000 1.124 423 Y HN 0.176 nan 8.280 nan 0.000 0.521 424 S N 2.271 118.024 115.700 0.089 0.000 2.614 424 S HA 0.209 4.678 4.470 -0.000 0.000 0.280 424 S C -0.801 173.805 174.600 0.010 0.000 1.111 424 S CA -0.850 57.367 58.200 0.028 0.000 0.847 424 S CB 1.232 64.451 63.200 0.032 0.000 1.079 424 S HN 0.738 nan 8.310 nan 0.000 0.452 425 E N 1.204 121.401 120.200 -0.005 0.000 2.496 425 E HA 0.169 4.519 4.350 -0.000 0.000 0.202 425 E C 0.785 177.390 176.600 0.009 0.000 1.021 425 E CA -0.138 56.272 56.400 0.016 0.000 1.015 425 E CB 0.577 30.291 29.700 0.023 0.000 1.102 425 E HN 0.588 nan 8.360 nan 0.000 0.452 426 E N 1.094 121.287 120.200 -0.011 0.000 2.028 426 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 426 E C 1.910 178.475 176.600 -0.059 0.000 0.988 426 E CA 1.583 57.965 56.400 -0.031 0.000 0.799 426 E CB -0.082 29.595 29.700 -0.039 0.000 0.755 426 E HN 0.276 nan 8.360 nan 0.000 0.447 427 A N 0.857 123.630 122.820 -0.078 0.000 1.948 427 A HA -0.162 4.158 4.320 -0.000 0.000 0.220 427 A C 2.430 179.966 177.584 -0.081 0.000 1.177 427 A CA 2.382 54.349 52.037 -0.117 0.000 0.636 427 A CB -1.097 17.840 19.000 -0.105 0.000 0.815 427 A HN 0.403 nan 8.150 nan 0.000 0.449 428 A N -0.422 122.386 122.820 -0.021 0.000 1.898 428 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 428 A C 2.223 179.838 177.584 0.052 0.000 1.181 428 A CA 1.398 53.436 52.037 0.002 0.000 0.620 428 A CB -0.474 18.590 19.000 0.106 0.000 0.819 428 A HN 0.545 nan 8.150 nan 0.000 0.442 429 R N -0.832 119.711 120.500 0.072 0.000 2.091 429 R HA -0.145 4.195 4.340 -0.000 0.000 0.238 429 R C 2.332 178.632 176.300 0.001 0.000 1.136 429 R CA 1.249 57.395 56.100 0.077 0.000 0.959 429 R CB -0.656 29.660 30.300 0.025 0.000 0.856 429 R HN 0.547 nan 8.270 nan 0.000 0.437 430 G N 1.178 109.928 108.800 -0.083 0.000 2.408 430 G HA2 -0.249 3.710 3.960 -0.000 0.000 0.217 430 G HA3 -0.249 3.710 3.960 -0.000 0.000 0.217 430 G C 1.415 176.170 174.900 -0.241 0.000 1.150 430 G CA 0.325 45.321 45.100 -0.173 0.000 0.776 430 G HN 0.239 nan 8.290 nan 0.000 0.542 431 L N -1.092 120.005 121.223 -0.209 0.000 2.017 431 L HA -0.013 4.327 4.340 -0.000 0.000 0.208 431 L C 2.652 179.409 176.870 -0.189 0.000 1.073 431 L CA 1.503 56.213 54.840 -0.217 0.000 0.745 431 L CB -0.208 41.712 42.059 -0.232 0.000 0.894 431 L HN 0.322 nan 8.230 nan 0.000 0.432 432 Y N -1.017 119.255 120.300 -0.047 0.000 2.314 432 Y HA -0.160 4.390 4.550 -0.000 0.000 0.293 432 Y C 2.579 178.493 175.900 0.024 0.000 1.129 432 Y CA 1.330 59.406 58.100 -0.040 0.000 1.201 432 Y CB -0.407 37.955 38.460 -0.163 0.000 0.999 432 Y HN 0.136 nan 8.280 nan 0.000 0.541 433 T N -0.524 114.063 114.554 0.055 0.000 2.867 433 T HA -0.213 4.137 4.350 -0.000 0.000 0.268 433 T C 1.796 176.396 174.700 -0.166 0.000 1.057 433 T CA 1.445 63.524 62.100 -0.035 0.000 1.136 433 T CB -0.152 68.665 68.868 -0.084 0.000 0.874 433 T HN 0.225 nan 8.240 nan 0.000 0.466 434 Q N -0.301 119.290 119.800 -0.348 0.000 2.123 434 Q HA -0.038 4.302 4.340 -0.000 0.000 0.199 434 Q C 1.785 177.534 176.000 -0.418 0.000 0.966 434 Q CA 1.330 56.738 55.803 -0.658 0.000 0.845 434 Q CB -0.482 27.517 28.738 -1.231 0.000 0.907 434 Q HN 0.702 nan 8.270 nan 0.000 0.439 435 W N -0.389 120.748 121.300 -0.271 0.000 2.317 435 W HA -0.248 4.412 4.660 -0.000 0.000 0.318 435 W C 1.755 178.234 176.519 -0.067 0.000 1.227 435 W CA 2.125 59.485 57.345 0.026 0.000 1.269 435 W CB -0.489 29.042 29.460 0.119 0.000 1.155 435 W HN 0.009 nan 8.180 nan 0.000 0.484 436 V N 1.230 121.202 119.914 0.095 0.000 2.332 436 V HA -0.352 3.768 4.120 -0.000 0.000 0.248 436 V C 2.456 178.411 176.094 -0.231 0.000 1.055 436 V CA 2.474 64.710 62.300 -0.108 0.000 1.038 436 V CB -0.912 30.935 31.823 0.040 0.000 0.651 436 V HN 0.203 nan 8.190 nan 0.000 0.450 437 R N -0.817 119.559 120.500 -0.206 0.000 2.066 437 R HA -0.070 4.269 4.340 -0.000 0.000 0.232 437 R C 2.382 178.533 176.300 -0.248 0.000 1.131 437 R CA 1.622 57.603 56.100 -0.199 0.000 0.955 437 R CB -0.334 29.844 30.300 -0.204 0.000 0.851 437 R HN 0.422 nan 8.270 nan 0.000 0.432 438 M N -0.347 119.067 119.600 -0.310 0.000 2.159 438 M HA -0.124 4.356 4.480 -0.000 0.000 0.263 438 M C 2.032 178.135 176.300 -0.329 0.000 1.063 438 M CA 1.300 56.408 55.300 -0.320 0.000 1.110 438 M CB -0.123 32.331 32.600 -0.244 0.000 1.374 438 M HN 0.149 nan 8.290 nan 0.000 0.411 439 M N -0.268 119.072 119.600 -0.433 0.000 2.394 439 M HA -0.041 4.439 4.480 -0.000 0.000 0.264 439 M C 1.760 177.861 176.300 -0.332 0.000 1.073 439 M CA 1.352 56.357 55.300 -0.493 0.000 1.111 439 M CB -1.005 31.046 32.600 -0.915 0.000 1.401 439 M HN 0.336 nan 8.290 nan 0.000 0.448 440 T N -3.771 110.623 114.554 -0.267 0.000 3.129 440 T HA 0.261 4.610 4.350 -0.000 0.000 0.267 440 T C 0.326 174.948 174.700 -0.129 0.000 1.018 440 T CA -0.315 61.684 62.100 -0.168 0.000 0.903 440 T CB 0.053 68.840 68.868 -0.134 0.000 1.067 440 T HN 0.001 nan 8.240 nan 0.000 0.549 441 S N 3.423 119.029 115.700 -0.157 0.000 2.474 441 S HA 0.443 4.913 4.470 -0.000 0.000 0.321 441 S C -2.002 172.520 174.600 -0.130 0.000 1.080 441 S CA -1.124 56.996 58.200 -0.132 0.000 1.106 441 S CB 1.912 65.014 63.200 -0.163 0.000 0.984 441 S HN 0.084 nan 8.310 nan 0.000 0.464 442 P HA 0.001 nan 4.420 nan 0.000 0.223 442 P C -0.187 177.081 177.300 -0.053 0.000 1.151 442 P CA 1.134 64.197 63.100 -0.061 0.000 0.787 442 P CB -0.084 31.597 31.700 -0.032 0.000 0.788 443 D N -4.873 115.495 120.400 -0.054 0.000 2.692 443 D HA 0.094 4.734 4.640 -0.000 0.000 0.303 443 D C -0.081 176.206 176.300 -0.022 0.000 1.278 443 D CA -0.833 53.161 54.000 -0.010 0.000 0.852 443 D CB -0.436 40.399 40.800 0.058 0.000 1.375 443 D HN -0.223 nan 8.370 nan 0.000 0.453 444 W N -0.037 121.288 121.300 0.042 0.000 2.467 444 W HA 0.197 4.857 4.660 -0.000 0.000 0.275 444 W C 2.381 178.928 176.519 0.047 0.000 1.239 444 W CA 1.353 58.737 57.345 0.066 0.000 1.266 444 W CB -0.106 29.397 29.460 0.072 0.000 1.112 444 W HN 0.626 nan 8.180 nan 0.000 0.576 445 A N 0.288 123.248 122.820 0.234 0.000 1.883 445 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 445 A C 2.050 179.690 177.584 0.093 0.000 1.186 445 A CA 2.319 54.440 52.037 0.140 0.000 0.624 445 A CB -1.229 17.825 19.000 0.090 0.000 0.822 445 A HN 0.185 nan 8.150 nan 0.000 0.444 446 A N -1.313 121.542 122.820 0.057 0.000 2.066 446 A HA 0.151 4.471 4.320 -0.000 0.000 0.218 446 A C 2.017 179.616 177.584 0.025 0.000 1.157 446 A CA 1.422 53.474 52.037 0.024 0.000 0.670 446 A CB -0.387 18.610 19.000 -0.005 0.000 0.804 446 A HN 0.494 nan 8.150 nan 0.000 0.453 447 L N 0.051 121.288 121.223 0.022 0.000 2.072 447 L HA -0.069 4.271 4.340 -0.000 0.000 0.205 447 L C 1.446 178.427 176.870 0.184 0.000 1.079 447 L CA 2.012 56.883 54.840 0.051 0.000 0.752 447 L CB -0.624 41.298 42.059 -0.228 0.000 0.906 447 L HN 0.312 nan 8.230 nan 0.000 0.436 448 D N -0.201 120.298 120.400 0.165 0.000 2.218 448 D HA -0.121 4.519 4.640 -0.000 0.000 0.204 448 D C 2.033 178.305 176.300 -0.047 0.000 0.976 448 D CA 1.239 55.243 54.000 0.007 0.000 0.853 448 D CB 0.063 40.893 40.800 0.050 0.000 0.939 448 D HN 0.454 nan 8.370 nan 0.000 0.481 449 A N 0.578 123.407 122.820 0.015 0.000 2.172 449 A HA -0.079 4.240 4.320 -0.000 0.000 0.216 449 A C 2.083 179.677 177.584 0.017 0.000 1.154 449 A CA 1.587 53.628 52.037 0.007 0.000 0.701 449 A CB -0.488 18.522 19.000 0.017 0.000 0.789 449 A HN 0.310 nan 8.150 nan 0.000 0.465 450 T N -3.193 111.398 114.554 0.061 0.000 3.086 450 T HA 0.273 4.623 4.350 -0.000 0.000 0.250 450 T C 0.873 175.655 174.700 0.136 0.000 1.074 450 T CA -0.409 61.771 62.100 0.133 0.000 0.988 450 T CB -0.081 68.930 68.868 0.238 0.000 0.988 450 T HN 0.392 nan 8.240 nan 0.000 0.530 451 R N 0.000 120.432 120.500 -0.114 0.000 2.786 451 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 451 R CA 0.000 55.880 56.100 -0.367 0.000 0.921 451 R CB 0.000 29.960 30.300 -0.567 0.000 0.687 451 R HN 0.000 nan 8.270 nan 0.000 0.535