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_E 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 GLXXXXXXXX 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 LDATRP 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 0.000 176.510 176.519 -0.015 0.000 1.175 17 W CA 0.000 57.345 57.345 -0.001 0.000 1.226 17 W CB 0.000 29.462 29.460 0.004 0.000 1.126 18 A N 2.031 124.947 122.820 0.160 0.000 2.386 18 A HA 0.256 4.577 4.320 0.001 0.000 0.248 18 A C 1.171 178.829 177.584 0.123 0.000 1.082 18 A CA 0.381 52.478 52.037 0.101 0.000 0.789 18 A CB 0.547 19.574 19.000 0.045 0.000 1.025 18 A HN 0.673 nan 8.150 nan 0.000 0.490 19 D N 1.599 122.036 120.400 0.061 0.000 2.123 19 D HA -0.153 4.487 4.640 0.001 0.000 0.196 19 D C 2.211 178.535 176.300 0.041 0.000 0.992 19 D CA 1.942 55.960 54.000 0.029 0.000 0.833 19 D CB -0.343 40.455 40.800 -0.003 0.000 0.954 19 D HN 0.662 nan 8.370 nan 0.000 0.455 20 A N 1.287 124.134 122.820 0.045 0.000 1.940 20 A HA -0.206 4.114 4.320 0.001 0.000 0.219 20 A C 1.827 179.460 177.584 0.081 0.000 1.176 20 A CA 1.751 53.815 52.037 0.046 0.000 0.631 20 A CB -0.345 18.674 19.000 0.033 0.000 0.814 20 A HN 0.069 nan 8.150 nan 0.000 0.446 21 D N -0.062 120.418 120.400 0.133 0.000 2.144 21 D HA -0.094 4.546 4.640 0.001 0.000 0.200 21 D C 1.856 178.323 176.300 0.278 0.000 0.978 21 D CA 1.140 55.277 54.000 0.228 0.000 0.833 21 D CB -0.311 40.673 40.800 0.306 0.000 0.961 21 D HN 0.545 nan 8.370 nan 0.000 0.470 22 I N 1.279 121.977 120.570 0.213 0.000 2.315 22 I HA -0.214 3.957 4.170 0.001 0.000 0.248 22 I C 2.431 178.586 176.117 0.063 0.000 1.117 22 I CA 0.895 62.234 61.300 0.067 0.000 1.404 22 I CB -0.163 37.786 38.000 -0.084 0.000 1.071 22 I HN -0.095 nan 8.210 nan 0.000 0.419 23 A N 0.402 123.251 122.820 0.047 0.000 2.067 23 A HA -0.153 4.167 4.320 0.001 0.000 0.219 23 A C 2.130 179.742 177.584 0.047 0.000 1.158 23 A CA 1.227 53.287 52.037 0.038 0.000 0.661 23 A CB -0.441 18.569 19.000 0.017 0.000 0.801 23 A HN 0.486 nan 8.150 nan 0.000 0.452 24 E N 0.110 120.345 120.200 0.058 0.000 2.216 24 E HA -0.026 4.325 4.350 0.001 0.000 0.192 24 E C 1.631 178.246 176.600 0.024 0.000 0.988 24 E CA 0.529 56.954 56.400 0.042 0.000 0.834 24 E CB -0.310 29.423 29.700 0.055 0.000 0.772 24 E HN 0.639 nan 8.360 nan 0.000 0.479 25 L N 0.951 122.196 121.223 0.037 0.000 2.261 25 L HA -0.079 4.261 4.340 0.001 0.000 0.216 25 L C 0.642 177.450 176.870 -0.102 0.000 1.114 25 L CA 0.592 55.412 54.840 -0.033 0.000 0.777 25 L CB -0.061 41.973 42.059 -0.042 0.000 0.910 25 L HN -0.092 nan 8.230 nan 0.000 0.440 26 V N -0.659 119.231 119.914 -0.041 0.000 2.569 26 V HA 0.310 4.431 4.120 0.001 0.000 0.301 26 V C -1.131 174.945 176.094 -0.029 0.000 1.044 26 V CA -0.797 61.458 62.300 -0.075 0.000 0.874 26 V CB 2.291 34.093 31.823 -0.035 0.000 1.002 26 V HN -0.076 nan 8.190 nan 0.000 0.424 27 D N 3.200 123.573 120.400 -0.046 0.000 2.471 27 D HA 0.264 4.904 4.640 0.001 0.000 0.245 27 D C 0.778 177.064 176.300 -0.024 0.000 1.116 27 D CA -0.351 53.634 54.000 -0.025 0.000 0.853 27 D CB 2.179 42.965 40.800 -0.024 0.000 1.123 27 D HN 0.812 nan 8.370 nan 0.000 0.540 28 E N 3.414 123.607 120.200 -0.013 0.000 2.442 28 E HA -0.060 4.291 4.350 0.001 0.000 0.195 28 E C 1.469 178.063 176.600 -0.010 0.000 1.030 28 E CA 0.143 56.536 56.400 -0.011 0.000 0.869 28 E CB 0.208 29.903 29.700 -0.009 0.000 0.857 28 E HN 0.387 nan 8.360 nan 0.000 0.505 29 R N 1.067 121.562 120.500 -0.009 0.000 2.080 29 R HA -0.026 4.314 4.340 0.001 0.000 0.222 29 R C 2.004 178.299 176.300 -0.007 0.000 1.107 29 R CA 1.773 57.869 56.100 -0.007 0.000 0.980 29 R CB -0.620 29.678 30.300 -0.004 0.000 0.879 29 R HN 0.206 nan 8.270 nan 0.000 0.439 30 T N -3.294 111.254 114.554 -0.010 0.000 3.009 30 T HA 0.237 4.588 4.350 0.001 0.000 0.258 30 T C 1.227 175.920 174.700 -0.013 0.000 1.063 30 T CA 0.314 62.408 62.100 -0.010 0.000 1.139 30 T CB 0.161 69.022 68.868 -0.011 0.000 0.890 30 T HN 0.503 nan 8.240 nan 0.000 0.471 31 G N 2.527 111.316 108.800 -0.017 0.000 2.452 31 G HA2 -0.141 3.819 3.960 0.001 0.000 0.275 31 G HA3 -0.141 3.819 3.960 0.001 0.000 0.275 31 G C -0.340 174.544 174.900 -0.026 0.000 1.131 31 G CA -0.671 44.417 45.100 -0.020 0.000 1.031 31 G HN 0.625 nan 8.290 nan 0.000 0.511 32 R N -0.521 119.953 120.500 -0.043 0.000 2.711 32 R HA 0.774 5.115 4.340 0.001 0.000 0.284 32 R C -0.243 175.986 176.300 -0.119 0.000 0.968 32 R CA -0.840 55.226 56.100 -0.056 0.000 0.924 32 R CB 1.834 32.103 30.300 -0.052 0.000 1.162 32 R HN 0.269 nan 8.270 nan 0.000 0.465 33 L N 1.568 122.704 121.223 -0.145 0.000 2.404 33 L HA 0.251 4.591 4.340 0.001 0.000 0.272 33 L C -0.297 176.384 176.870 -0.316 0.000 0.980 33 L CA -0.841 53.827 54.840 -0.288 0.000 0.836 33 L CB 2.166 44.019 42.059 -0.344 0.000 1.238 33 L HN 0.466 nan 8.230 nan 0.000 0.408 34 D N 5.273 125.475 120.400 -0.331 0.000 2.371 34 D HA 0.121 4.761 4.640 0.001 0.000 0.256 34 D C -1.827 174.221 176.300 -0.419 0.000 1.193 34 D CA -1.379 52.432 54.000 -0.315 0.000 0.881 34 D CB 2.051 42.728 40.800 -0.204 0.000 1.143 34 D HN 0.235 nan 8.370 nan 0.000 0.473 35 P HA 0.030 nan 4.420 nan 0.000 0.237 35 P C 0.859 178.075 177.300 -0.140 0.000 1.178 35 P CA 0.500 63.404 63.100 -0.327 0.000 0.766 35 P CB 0.214 31.562 31.700 -0.587 0.000 0.876 36 R N 0.163 120.548 120.500 -0.191 0.000 2.316 36 R HA 0.032 4.372 4.340 0.001 0.000 0.202 36 R C 2.132 178.290 176.300 -0.235 0.000 1.029 36 R CA 0.652 56.684 56.100 -0.114 0.000 1.018 36 R CB -0.875 29.420 30.300 -0.010 0.000 0.888 36 R HN 0.359 nan 8.270 nan 0.000 0.471 37 I N -2.693 117.579 120.570 -0.497 0.000 2.700 37 I HA -0.201 3.969 4.170 0.001 0.000 0.261 37 I C 0.908 176.609 176.117 -0.694 0.000 1.219 37 I CA 1.391 62.260 61.300 -0.718 0.000 1.463 37 I CB -0.238 36.987 38.000 -1.291 0.000 1.092 37 I HN -0.014 nan 8.210 nan 0.000 0.452 38 Y N 1.764 121.858 120.300 -0.344 0.000 2.500 38 Y HA 0.084 4.634 4.550 0.001 0.000 0.270 38 Y C 2.486 178.314 175.900 -0.120 0.000 1.134 38 Y CA 0.909 58.821 58.100 -0.314 0.000 1.293 38 Y CB -0.168 38.112 38.460 -0.299 0.000 1.063 38 Y HN 0.376 nan 8.280 nan 0.000 0.534 39 T N -5.019 109.567 114.554 0.054 0.000 2.980 39 T HA 0.066 4.417 4.350 0.001 0.000 0.252 39 T C 0.380 175.128 174.700 0.081 0.000 0.962 39 T CA -0.260 61.887 62.100 0.078 0.000 0.932 39 T CB -0.050 68.870 68.868 0.086 0.000 1.188 39 T HN 0.056 nan 8.240 nan 0.000 0.500 40 D N 1.857 122.307 120.400 0.082 0.000 2.383 40 D HA 0.047 4.687 4.640 0.001 0.000 0.252 40 D C 0.635 177.039 176.300 0.173 0.000 1.166 40 D CA 0.013 54.100 54.000 0.145 0.000 0.879 40 D CB 1.156 42.057 40.800 0.168 0.000 1.164 40 D HN 0.132 nan 8.370 nan 0.000 0.462 41 E N 2.971 123.280 120.200 0.181 0.000 2.072 41 E HA -0.154 4.197 4.350 0.001 0.000 0.191 41 E C 1.755 178.504 176.600 0.249 0.000 0.985 41 E CA 0.763 57.279 56.400 0.193 0.000 0.801 41 E CB -0.158 29.626 29.700 0.140 0.000 0.750 41 E HN 0.642 nan 8.360 nan 0.000 0.452 42 A N 1.384 124.361 122.820 0.262 0.000 1.902 42 A HA -0.138 4.183 4.320 0.001 0.000 0.217 42 A C 2.392 180.091 177.584 0.192 0.000 1.181 42 A CA 1.020 53.224 52.037 0.278 0.000 0.623 42 A CB -0.754 18.501 19.000 0.426 0.000 0.818 42 A HN 0.170 nan 8.150 nan 0.000 0.443 43 L N -2.055 119.209 121.223 0.069 0.000 2.079 43 L HA -0.235 4.105 4.340 0.001 0.000 0.210 43 L C 2.614 179.552 176.870 0.114 0.000 1.081 43 L CA 2.022 56.822 54.840 -0.068 0.000 0.752 43 L CB -0.604 41.351 42.059 -0.174 0.000 0.896 43 L HN 0.657 nan 8.230 nan 0.000 0.433 44 Y N 0.821 121.184 120.300 0.105 0.000 2.220 44 Y HA -0.225 4.326 4.550 0.001 0.000 0.291 44 Y C 2.456 178.435 175.900 0.132 0.000 1.129 44 Y CA 1.561 59.761 58.100 0.166 0.000 1.161 44 Y CB -0.079 38.471 38.460 0.150 0.000 0.997 44 Y HN 0.144 nan 8.280 nan 0.000 0.522 45 E N 0.033 120.323 120.200 0.150 0.000 2.065 45 E HA -0.373 3.977 4.350 0.001 0.000 0.201 45 E C 2.205 178.777 176.600 -0.046 0.000 1.016 45 E CA 1.879 58.306 56.400 0.044 0.000 0.818 45 E CB -0.241 29.524 29.700 0.109 0.000 0.749 45 E HN 0.597 nan 8.360 nan 0.000 0.453 46 Q N 0.454 120.244 119.800 -0.015 0.000 2.167 46 Q HA -0.183 4.158 4.340 0.001 0.000 0.202 46 Q C 1.773 177.725 176.000 -0.081 0.000 0.970 46 Q CA 1.128 56.902 55.803 -0.048 0.000 0.855 46 Q CB 0.175 28.879 28.738 -0.057 0.000 0.911 46 Q HN 0.275 nan 8.270 nan 0.000 0.438 47 E N 0.073 120.236 120.200 -0.061 0.000 2.077 47 E HA -0.196 4.154 4.350 0.001 0.000 0.193 47 E C 1.968 178.599 176.600 0.052 0.000 0.989 47 E CA 1.162 57.572 56.400 0.016 0.000 0.800 47 E CB -0.054 29.782 29.700 0.227 0.000 0.746 47 E HN 0.409 nan 8.360 nan 0.000 0.452 48 L N 0.660 121.836 121.223 -0.079 0.000 2.083 48 L HA -0.191 4.149 4.340 0.001 0.000 0.209 48 L C 2.651 179.540 176.870 0.032 0.000 1.083 48 L CA 1.228 56.054 54.840 -0.024 0.000 0.752 48 L CB -0.383 41.565 42.059 -0.184 0.000 0.899 48 L HN 0.213 nan 8.230 nan 0.000 0.433 49 E N 0.475 120.664 120.200 -0.019 0.000 2.046 49 E HA -0.171 4.180 4.350 0.001 0.000 0.190 49 E C 2.247 178.837 176.600 -0.016 0.000 0.982 49 E CA 0.923 57.312 56.400 -0.017 0.000 0.800 49 E CB 0.198 29.878 29.700 -0.033 0.000 0.756 49 E HN 0.329 nan 8.360 nan 0.000 0.449 50 R N -0.688 119.780 120.500 -0.055 0.000 2.282 50 R HA 0.266 4.607 4.340 0.001 0.000 0.195 50 R C 1.899 178.125 176.300 -0.124 0.000 0.909 50 R CA 0.100 56.139 56.100 -0.101 0.000 1.039 50 R CB 0.494 30.704 30.300 -0.150 0.000 1.015 50 R HN 0.256 nan 8.270 nan 0.000 0.513 51 I N -1.407 119.089 120.570 -0.122 0.000 3.196 51 I HA 0.004 4.174 4.170 0.001 0.000 0.248 51 I C 1.015 176.966 176.117 -0.277 0.000 1.105 51 I CA 0.429 61.594 61.300 -0.225 0.000 1.482 51 I CB -0.004 37.780 38.000 -0.361 0.000 1.400 51 I HN -0.032 nan 8.210 nan 0.000 0.464 52 F N 1.241 121.133 119.950 -0.096 0.000 2.325 52 F HA 0.006 4.534 4.527 0.001 0.000 0.299 52 F C 2.397 178.234 175.800 0.060 0.000 1.090 52 F CA 1.132 59.086 58.000 -0.077 0.000 1.392 52 F CB -0.688 38.223 39.000 -0.149 0.000 1.053 52 F HN 0.043 nan 8.300 nan 0.000 0.521 53 G N 0.272 109.209 108.800 0.227 0.000 2.776 53 G HA2 -0.090 3.870 3.960 0.001 0.000 0.209 53 G HA3 -0.090 3.870 3.960 0.001 0.000 0.209 53 G C 1.175 176.239 174.900 0.274 0.000 1.145 53 G CA 0.332 45.607 45.100 0.291 0.000 0.791 53 G HN 0.485 nan 8.290 nan 0.000 0.530 54 R N -1.320 119.282 120.500 0.170 0.000 2.494 54 R HA 0.318 4.659 4.340 0.001 0.000 0.400 54 R C -0.318 176.122 176.300 0.233 0.000 0.856 54 R CA -0.317 55.911 56.100 0.213 0.000 1.112 54 R CB -0.090 30.402 30.300 0.320 0.000 1.697 54 R HN 0.048 nan 8.270 nan 0.000 0.544 55 S N 0.582 116.325 115.700 0.071 0.000 2.687 55 S HA 0.415 4.886 4.470 0.001 0.000 0.283 55 S C -1.022 173.445 174.600 -0.220 0.000 1.170 55 S CA -0.595 57.644 58.200 0.065 0.000 1.008 55 S CB 0.777 64.040 63.200 0.106 0.000 1.026 55 S HN 0.235 nan 8.310 nan 0.000 0.541 56 W N 1.860 122.919 121.300 -0.401 0.000 2.322 56 W HA 0.556 5.216 4.660 0.000 0.000 0.307 56 W C -0.625 175.949 176.519 0.091 0.000 1.220 56 W CA -0.334 56.838 57.345 -0.288 0.000 1.210 56 W CB 0.293 29.370 29.460 -0.638 0.000 1.223 56 W HN 0.237 nan 8.180 nan 0.000 0.511 57 L N 5.048 126.506 121.223 0.393 0.000 2.410 57 L HA 0.350 4.691 4.340 0.001 0.000 0.270 57 L C -0.443 176.501 176.870 0.124 0.000 0.983 57 L CA -1.455 53.541 54.840 0.260 0.000 0.822 57 L CB 1.444 43.560 42.059 0.095 0.000 1.285 57 L HN 0.186 nan 8.230 nan 0.000 0.409 58 L N 3.951 125.132 121.223 -0.070 0.000 2.513 58 L HA 0.073 4.414 4.340 0.001 0.000 0.272 58 L C 0.754 177.512 176.870 -0.186 0.000 1.187 58 L CA 0.934 55.508 54.840 -0.443 0.000 0.895 58 L CB 0.485 42.336 42.059 -0.346 0.000 1.147 58 L HN 0.660 nan 8.230 nan 0.000 0.483 59 M N 3.480 122.957 119.600 -0.205 0.000 2.491 59 M HA 0.405 4.885 4.480 0.001 0.000 0.259 59 M C 0.838 177.115 176.300 -0.040 0.000 1.163 59 M CA 0.698 55.950 55.300 -0.080 0.000 1.109 59 M CB -0.154 32.397 32.600 -0.082 0.000 1.353 59 M HN 0.816 nan 8.290 nan 0.000 0.500 60 G N -0.850 107.912 108.800 -0.063 0.000 2.334 60 G HA2 0.029 3.990 3.960 0.001 0.000 0.249 60 G HA3 0.029 3.990 3.960 0.001 0.000 0.249 60 G C -1.587 173.314 174.900 0.002 0.000 1.327 60 G CA -0.770 44.289 45.100 -0.067 0.000 0.979 60 G HN 0.309 nan 8.290 nan 0.000 0.471 61 H N 0.427 119.412 119.070 -0.143 0.000 2.622 61 H HA 0.494 5.050 4.556 0.001 0.000 0.363 61 H C 1.131 176.421 175.328 -0.064 0.000 1.151 61 H CA -0.101 55.921 56.048 -0.044 0.000 1.184 61 H CB 2.330 32.098 29.762 0.009 0.000 1.643 61 H HN 0.663 nan 8.280 nan 0.000 0.531 62 E N 0.945 121.108 120.200 -0.062 0.000 2.118 62 E HA -0.159 4.192 4.350 0.001 0.000 0.195 62 E C 1.446 178.111 176.600 0.109 0.000 0.992 62 E CA 2.079 58.491 56.400 0.020 0.000 0.804 62 E CB 0.219 29.902 29.700 -0.027 0.000 0.741 62 E HN 0.712 nan 8.360 nan 0.000 0.458 63 T N -1.649 113.061 114.554 0.260 0.000 3.163 63 T HA -0.067 4.284 4.350 0.001 0.000 0.260 63 T C 1.559 176.266 174.700 0.012 0.000 1.156 63 T CA 0.487 62.648 62.100 0.102 0.000 1.072 63 T CB 0.049 68.947 68.868 0.050 0.000 0.937 63 T HN 0.107 nan 8.240 nan 0.000 0.528 64 Q N 0.924 120.720 119.800 -0.007 0.000 2.123 64 Q HA 0.187 4.527 4.340 0.001 0.000 0.199 64 Q C 1.085 177.048 176.000 -0.061 0.000 0.966 64 Q CA 0.834 56.588 55.803 -0.082 0.000 0.845 64 Q CB -0.139 28.504 28.738 -0.158 0.000 0.907 64 Q HN 0.851 nan 8.270 nan 0.000 0.439 65 I N -3.036 117.519 120.570 -0.025 0.000 2.859 65 I HA 0.307 4.478 4.170 0.001 0.000 0.296 65 I C -2.347 173.780 176.117 0.016 0.000 1.300 65 I CA -2.061 59.235 61.300 -0.005 0.000 1.020 65 I CB 1.121 39.129 38.000 0.014 0.000 1.823 65 I HN -0.172 nan 8.210 nan 0.000 0.599 66 P HA -0.019 nan 4.420 nan 0.000 0.217 66 P C 0.344 177.657 177.300 0.023 0.000 1.154 66 P CA 1.134 64.244 63.100 0.018 0.000 0.841 66 P CB 0.325 32.031 31.700 0.009 0.000 0.788 67 K N 0.012 120.426 120.400 0.023 0.000 2.087 67 K HA 0.545 4.865 4.320 0.001 0.000 0.255 67 K C 0.156 176.784 176.600 0.045 0.000 0.988 67 K CA -0.819 55.485 56.287 0.029 0.000 0.915 67 K CB 0.991 33.504 32.500 0.023 0.000 1.043 67 K HN -0.075 nan 8.250 nan 0.000 0.457 68 A N 0.623 123.470 122.820 0.045 0.000 2.488 68 A HA 0.413 4.733 4.320 0.001 0.000 0.249 68 A C 1.103 178.728 177.584 0.069 0.000 1.083 68 A CA 0.945 53.016 52.037 0.058 0.000 0.768 68 A CB -0.581 18.445 19.000 0.043 0.000 1.017 68 A HN 0.906 nan 8.150 nan 0.000 0.496 69 G N 1.999 110.860 108.800 0.100 0.000 2.308 69 G HA2 -0.193 3.767 3.960 0.001 0.000 0.221 69 G HA3 -0.193 3.767 3.960 0.001 0.000 0.221 69 G C -0.018 175.022 174.900 0.234 0.000 1.032 69 G CA 0.180 45.355 45.100 0.125 0.000 0.623 69 G HN 0.792 nan 8.290 nan 0.000 0.506 70 D N 1.584 122.089 120.400 0.175 0.000 2.450 70 D HA 0.515 5.156 4.640 0.001 0.000 0.247 70 D C 0.361 176.807 176.300 0.245 0.000 1.162 70 D CA 0.722 54.812 54.000 0.150 0.000 0.879 70 D CB 0.214 41.044 40.800 0.049 0.000 1.163 70 D HN 0.556 nan 8.370 nan 0.000 0.472 71 F N 0.117 120.114 119.950 0.079 0.000 2.603 71 F HA 0.663 5.190 4.527 0.001 0.000 0.317 71 F C -0.833 174.989 175.800 0.037 0.000 1.066 71 F CA -1.427 56.623 58.000 0.083 0.000 0.941 71 F CB 1.245 40.357 39.000 0.186 0.000 1.291 71 F HN 0.167 nan 8.300 nan 0.000 0.472 72 M N 1.482 121.104 119.600 0.037 0.000 2.433 72 M HA 0.588 5.069 4.480 0.001 0.000 0.290 72 M C -1.188 175.161 176.300 0.081 0.000 1.173 72 M CA -0.656 54.618 55.300 -0.043 0.000 0.905 72 M CB 2.224 34.781 32.600 -0.072 0.000 1.692 72 M HN 0.791 nan 8.290 nan 0.000 0.462 73 T N 0.235 114.850 114.554 0.103 0.000 2.868 73 T HA 0.515 4.866 4.350 0.001 0.000 0.292 73 T C -0.287 174.530 174.700 0.194 0.000 1.028 73 T CA -0.428 61.726 62.100 0.089 0.000 1.059 73 T CB 1.165 70.098 68.868 0.109 0.000 0.991 73 T HN 0.777 nan 8.240 nan 0.000 0.531 74 N N -0.798 117.910 118.700 0.013 0.000 3.344 74 N HA 0.418 5.158 4.740 0.001 0.000 0.296 74 N C -2.056 173.152 175.510 -0.504 0.000 1.571 74 N CA -0.633 52.378 53.050 -0.066 0.000 0.844 74 N CB 1.591 40.070 38.487 -0.013 0.000 1.718 74 N HN 0.715 nan 8.380 nan 0.000 0.589 75 Y N 0.286 120.161 120.300 -0.708 0.000 2.512 75 Y HA 0.566 5.116 4.550 0.001 0.000 0.348 75 Y C -0.279 175.374 175.900 -0.412 0.000 0.990 75 Y CA -0.584 57.097 58.100 -0.698 0.000 1.033 75 Y CB 1.935 39.647 38.460 -1.247 0.000 1.259 75 Y HN 0.288 nan 8.280 nan 0.000 0.461 76 M N 3.085 122.658 119.600 -0.044 0.000 2.006 76 M HA 0.429 4.910 4.480 0.001 0.000 0.314 76 M C 0.525 176.876 176.300 0.084 0.000 0.926 76 M CA -0.102 55.224 55.300 0.044 0.000 0.906 76 M CB 1.111 33.717 32.600 0.009 0.000 1.422 76 M HN 0.971 nan 8.290 nan 0.000 0.397 77 G N 2.377 111.111 108.800 -0.110 0.000 2.561 77 G HA2 -0.268 3.692 3.960 0.001 0.000 0.289 77 G HA3 -0.268 3.692 3.960 0.001 0.000 0.289 77 G C 0.272 175.029 174.900 -0.238 0.000 1.169 77 G CA 0.282 45.114 45.100 -0.447 0.000 0.980 77 G HN 0.724 nan 8.290 nan 0.000 0.550 78 E N 1.519 121.653 120.200 -0.110 0.000 2.451 78 E HA 0.177 4.527 4.350 0.001 0.000 0.194 78 E C -0.585 176.131 176.600 0.193 0.000 1.027 78 E CA -0.177 56.231 56.400 0.014 0.000 0.914 78 E CB 0.265 29.965 29.700 0.001 0.000 1.054 78 E HN 0.380 nan 8.360 nan 0.000 0.461 79 D N 3.070 123.580 120.400 0.185 0.000 2.280 79 D HA 0.135 4.776 4.640 0.001 0.000 0.243 79 D C -2.272 174.035 176.300 0.011 0.000 1.129 79 D CA -1.592 52.492 54.000 0.140 0.000 0.848 79 D CB 1.531 42.451 40.800 0.200 0.000 1.107 79 D HN 0.022 nan 8.370 nan 0.000 0.471 80 P HA 0.119 nan 4.420 nan 0.000 0.285 80 P C -0.476 176.601 177.300 -0.372 0.000 1.259 80 P CA -0.482 62.198 63.100 -0.700 0.000 0.794 80 P CB 1.438 32.828 31.700 -0.517 0.000 0.940 81 V N 0.611 120.271 119.914 -0.424 0.000 3.007 81 V HA 0.601 4.722 4.120 0.001 0.000 0.311 81 V C -0.373 175.488 176.094 -0.387 0.000 1.120 81 V CA -1.157 60.951 62.300 -0.320 0.000 0.980 81 V CB 2.296 33.971 31.823 -0.247 0.000 1.033 81 V HN 0.289 nan 8.190 nan 0.000 0.429 82 M N 2.939 122.184 119.600 -0.592 0.000 2.264 82 M HA 0.590 5.071 4.480 0.001 0.000 0.352 82 M C -0.903 175.126 176.300 -0.451 0.000 1.173 82 M CA -0.509 54.428 55.300 -0.605 0.000 1.075 82 M CB 1.640 33.570 32.600 -1.117 0.000 1.621 82 M HN 0.621 nan 8.290 nan 0.000 0.457 83 V N 4.324 124.136 119.914 -0.169 0.000 2.350 83 V HA 0.570 4.691 4.120 0.001 0.000 0.285 83 V C -0.297 175.841 176.094 0.074 0.000 1.014 83 V CA -0.679 61.585 62.300 -0.059 0.000 0.831 83 V CB 1.689 33.490 31.823 -0.036 0.000 1.000 83 V HN 0.679 nan 8.190 nan 0.000 0.433 84 V N 4.029 124.014 119.914 0.119 0.000 2.709 84 V HA 0.575 4.696 4.120 0.001 0.000 0.308 84 V C -0.178 176.022 176.094 0.177 0.000 1.062 84 V CA -1.044 61.392 62.300 0.226 0.000 0.901 84 V CB 2.280 34.305 31.823 0.337 0.000 1.003 84 V HN 0.822 nan 8.190 nan 0.000 0.425 85 R N 3.350 123.946 120.500 0.160 0.000 2.340 85 R HA 0.407 4.748 4.340 0.001 0.000 0.300 85 R C -0.053 176.318 176.300 0.119 0.000 1.069 85 R CA 0.043 56.213 56.100 0.116 0.000 0.984 85 R CB 0.527 30.880 30.300 0.089 0.000 1.003 85 R HN 0.691 nan 8.270 nan 0.000 0.459 86 Q N 2.929 122.787 119.800 0.097 0.000 2.199 86 Q HA 0.175 4.515 4.340 0.001 0.000 0.232 86 Q C 0.611 176.647 176.000 0.061 0.000 0.969 86 Q CA -0.429 55.426 55.803 0.086 0.000 0.925 86 Q CB 0.780 29.566 28.738 0.080 0.000 1.198 86 Q HN 0.574 nan 8.270 nan 0.000 0.494 87 K N 0.888 121.318 120.400 0.049 0.000 2.113 87 K HA -0.207 4.113 4.320 0.001 0.000 0.208 87 K C 1.131 177.749 176.600 0.030 0.000 1.047 87 K CA 1.903 58.211 56.287 0.034 0.000 0.928 87 K CB 0.017 32.532 32.500 0.025 0.000 0.716 87 K HN 0.548 nan 8.250 nan 0.000 0.446 88 N N -0.926 117.793 118.700 0.031 0.000 2.336 88 N HA 0.021 4.762 4.740 0.001 0.000 0.189 88 N C 0.902 176.428 175.510 0.027 0.000 1.113 88 N CA 0.876 53.941 53.050 0.026 0.000 0.858 88 N CB 0.779 39.280 38.487 0.023 0.000 0.970 88 N HN 0.242 nan 8.380 nan 0.000 0.471 89 G N -0.677 108.143 108.800 0.033 0.000 2.194 89 G HA2 -0.275 3.686 3.960 0.001 0.000 0.236 89 G HA3 -0.275 3.686 3.960 0.001 0.000 0.236 89 G C -0.283 174.639 174.900 0.036 0.000 0.987 89 G CA 0.042 45.161 45.100 0.032 0.000 0.635 89 G HN 0.470 nan 8.290 nan 0.000 0.520 90 E N -0.127 120.099 120.200 0.042 0.000 2.392 90 E HA 0.535 4.885 4.350 0.001 0.000 0.256 90 E C 0.273 176.912 176.600 0.064 0.000 1.145 90 E CA -0.104 56.326 56.400 0.049 0.000 0.929 90 E CB 0.964 30.695 29.700 0.052 0.000 0.998 90 E HN 0.402 nan 8.360 nan 0.000 0.442 91 I N 1.979 122.589 120.570 0.067 0.000 2.406 91 I HA 0.310 4.480 4.170 0.001 0.000 0.290 91 I C 0.110 176.285 176.117 0.096 0.000 0.999 91 I CA -0.711 60.636 61.300 0.080 0.000 1.124 91 I CB 1.185 39.220 38.000 0.059 0.000 1.289 91 I HN 0.178 nan 8.210 nan 0.000 0.441 92 R N 4.939 125.519 120.500 0.134 0.000 2.407 92 R HA 0.673 5.014 4.340 0.001 0.000 0.303 92 R C -1.104 175.287 176.300 0.153 0.000 0.981 92 R CA -0.849 55.356 56.100 0.175 0.000 0.905 92 R CB 2.572 33.024 30.300 0.254 0.000 1.099 92 R HN 0.333 nan 8.270 nan 0.000 0.459 93 V N 5.207 125.183 119.914 0.103 0.000 2.407 93 V HA 0.467 4.587 4.120 0.001 0.000 0.291 93 V C -0.706 175.430 176.094 0.069 0.000 1.018 93 V CA -0.702 61.575 62.300 -0.038 0.000 0.842 93 V CB 0.923 32.658 31.823 -0.147 0.000 0.996 93 V HN 0.666 nan 8.190 nan 0.000 0.426 94 F N 3.478 123.422 119.950 -0.011 0.000 2.613 94 F HA 0.832 5.359 4.527 0.001 0.000 0.314 94 F C -0.905 174.941 175.800 0.077 0.000 1.075 94 F CA -1.706 56.339 58.000 0.074 0.000 0.945 94 F CB 1.341 40.361 39.000 0.032 0.000 1.310 94 F HN 0.328 nan 8.300 nan 0.000 0.467 95 L N 2.298 123.745 121.223 0.373 0.000 2.490 95 L HA 0.164 4.504 4.340 0.001 0.000 0.274 95 L C 0.420 177.319 176.870 0.047 0.000 1.201 95 L CA 0.596 55.552 54.840 0.194 0.000 0.869 95 L CB 0.222 42.348 42.059 0.112 0.000 1.123 95 L HN 0.885 nan 8.230 nan 0.000 0.484 96 N N 4.410 123.055 118.700 -0.092 0.000 3.331 96 N HA 0.114 4.855 4.740 0.001 0.000 0.303 96 N C -0.860 174.598 175.510 -0.087 0.000 1.326 96 N CA -0.114 52.841 53.050 -0.159 0.000 1.207 96 N CB 0.050 38.396 38.487 -0.236 0.000 1.477 96 N HN 0.651 nan 8.380 nan 0.000 0.541 97 Q N 1.756 121.530 119.800 -0.043 0.000 2.284 97 Q HA 0.190 4.530 4.340 0.001 0.000 0.269 97 Q C -1.581 174.418 176.000 -0.001 0.000 1.026 97 Q CA -0.720 55.074 55.803 -0.016 0.000 0.831 97 Q CB 1.813 30.549 28.738 -0.003 0.000 1.322 97 Q HN 0.370 nan 8.270 nan 0.000 0.419 98 C N 3.890 123.208 119.300 0.030 0.000 2.514 98 C HA 0.358 4.818 4.460 0.001 0.000 0.392 98 C C 1.444 176.508 174.990 0.124 0.000 1.294 98 C CA -0.171 58.918 59.018 0.118 0.000 1.957 98 C CB -0.075 27.758 27.740 0.156 0.000 2.541 98 C HN 0.971 nan 8.230 nan 0.000 0.569 99 R N 1.905 122.556 120.500 0.252 0.000 2.313 99 R HA -0.031 4.309 4.340 0.001 0.000 0.199 99 R C 1.864 178.235 176.300 0.118 0.000 0.958 99 R CA 0.425 56.695 56.100 0.283 0.000 1.047 99 R CB -0.304 30.338 30.300 0.571 0.000 0.955 99 R HN 0.861 nan 8.270 nan 0.000 0.481 100 H N 0.292 119.115 119.070 -0.412 0.000 2.256 100 H HA -0.014 4.542 4.556 0.001 0.000 0.301 100 H C 0.852 175.950 175.328 -0.384 0.000 1.062 100 H CA 1.237 56.814 56.048 -0.784 0.000 1.283 100 H CB 0.479 29.273 29.762 -1.615 0.000 1.379 100 H HN -0.096 nan 8.280 nan 0.000 0.493 101 R N -1.000 119.230 120.500 -0.449 0.000 2.582 101 R HA 0.176 4.516 4.340 0.001 0.000 0.453 101 R C 0.195 176.469 176.300 -0.043 0.000 0.969 101 R CA 0.595 56.498 56.100 -0.328 0.000 1.113 101 R CB 0.621 30.601 30.300 -0.533 0.000 1.507 101 R HN 0.665 nan 8.270 nan 0.000 0.587 102 G N 0.723 109.516 108.800 -0.012 0.000 2.159 102 G HA2 -0.336 3.625 3.960 0.001 0.000 0.256 102 G HA3 -0.336 3.625 3.960 0.001 0.000 0.256 102 G C 0.095 175.029 174.900 0.056 0.000 0.977 102 G CA 0.416 45.534 45.100 0.029 0.000 0.652 102 G HN 0.273 nan 8.290 nan 0.000 0.531 103 M N 1.048 120.711 119.600 0.104 0.000 2.239 103 M HA 0.496 4.976 4.480 0.001 0.000 0.348 103 M C 0.881 177.215 176.300 0.056 0.000 1.239 103 M CA -0.859 54.502 55.300 0.101 0.000 1.114 103 M CB 0.380 33.092 32.600 0.187 0.000 1.641 103 M HN 0.353 nan 8.290 nan 0.000 0.453 104 R N 4.167 124.684 120.500 0.027 0.000 2.484 104 R HA 0.102 4.442 4.340 0.001 0.000 0.293 104 R C 0.421 176.722 176.300 0.002 0.000 1.023 104 R CA 0.328 56.426 56.100 -0.004 0.000 1.037 104 R CB -0.057 30.240 30.300 -0.005 0.000 0.951 104 R HN 0.940 nan 8.270 nan 0.000 0.418 105 I N 2.762 123.301 120.570 -0.052 0.000 2.394 105 I HA -0.136 4.034 4.170 0.001 0.000 0.251 105 I C 0.774 176.872 176.117 -0.031 0.000 1.136 105 I CA 0.747 62.015 61.300 -0.053 0.000 1.425 105 I CB 0.160 38.029 38.000 -0.219 0.000 1.079 105 I HN 0.530 nan 8.210 nan 0.000 0.425 106 C N 0.315 119.558 119.300 -0.095 0.000 2.446 106 C HA 0.409 4.869 4.460 0.001 0.000 0.329 106 C C 1.221 176.227 174.990 0.027 0.000 1.166 106 C CA -0.727 58.275 59.018 -0.027 0.000 1.341 106 C CB 0.967 28.601 27.740 -0.178 0.000 1.970 106 C HN 0.336 nan 8.230 nan 0.000 0.452 107 R N 2.670 123.220 120.500 0.083 0.000 2.312 107 R HA 0.343 4.684 4.340 0.001 0.000 0.205 107 R C 0.837 177.206 176.300 0.115 0.000 0.904 107 R CA 0.355 56.505 56.100 0.083 0.000 1.052 107 R CB 0.417 30.759 30.300 0.070 0.000 1.014 107 R HN 0.761 nan 8.270 nan 0.000 0.503 108 A N 0.535 123.461 122.820 0.177 0.000 2.302 108 A HA 0.164 4.484 4.320 0.001 0.000 0.285 108 A C 0.060 177.762 177.584 0.198 0.000 1.105 108 A CA -0.580 51.574 52.037 0.195 0.000 0.816 108 A CB 0.538 19.702 19.000 0.274 0.000 1.067 108 A HN 0.052 nan 8.150 nan 0.000 0.489 109 D N 0.491 120.939 120.400 0.081 0.000 2.224 109 D HA 0.244 4.885 4.640 0.001 0.000 0.205 109 D C 0.932 177.177 176.300 -0.092 0.000 0.965 109 D CA 1.969 55.977 54.000 0.013 0.000 0.852 109 D CB 0.231 40.996 40.800 -0.057 0.000 0.947 109 D HN 0.863 nan 8.370 nan 0.000 0.494 110 G N -1.989 106.652 108.800 -0.265 0.000 2.322 110 G HA2 0.494 4.454 3.960 0.001 0.000 0.295 110 G HA3 0.494 4.454 3.960 0.001 0.000 0.295 110 G C -0.450 173.929 174.900 -0.868 0.000 1.369 110 G CA -0.056 44.539 45.100 -0.843 0.000 0.821 110 G HN 0.428 nan 8.290 nan 0.000 0.536 111 G N -0.661 107.544 108.800 -0.991 0.000 2.334 111 G HA2 0.424 4.384 3.960 0.001 0.000 0.249 111 G HA3 0.424 4.384 3.960 0.001 0.000 0.249 111 G C -1.689 173.097 174.900 -0.189 0.000 1.327 111 G CA 0.121 44.975 45.100 -0.409 0.000 0.979 111 G HN 1.321 nan 8.290 nan 0.000 0.471 112 N N 0.605 119.381 118.700 0.127 0.000 2.448 112 N HA 0.612 5.352 4.740 0.001 0.000 0.279 112 N C -0.478 175.190 175.510 0.264 0.000 1.025 112 N CA 0.244 53.422 53.050 0.214 0.000 0.898 112 N CB 1.801 40.341 38.487 0.089 0.000 1.303 112 N HN 1.117 nan 8.380 nan 0.000 0.495 113 A N 3.348 126.315 122.820 0.245 0.000 2.304 113 A HA 0.398 4.719 4.320 0.001 0.000 0.323 113 A C 0.693 178.163 177.584 -0.190 0.000 1.195 113 A CA -0.492 51.476 52.037 -0.114 0.000 0.826 113 A CB 1.119 19.696 19.000 -0.705 0.000 1.184 113 A HN 0.745 nan 8.150 nan 0.000 0.496 114 K N 0.703 120.990 120.400 -0.187 0.000 2.116 114 K HA 0.072 4.392 4.320 0.001 0.000 0.203 114 K C 0.644 177.109 176.600 -0.226 0.000 1.052 114 K CA 1.517 57.714 56.287 -0.150 0.000 0.952 114 K CB 0.049 32.495 32.500 -0.091 0.000 0.729 114 K HN 0.901 nan 8.250 nan 0.000 0.446 115 S N -1.745 113.728 115.700 -0.378 0.000 2.683 115 S HA 0.560 5.030 4.470 0.001 0.000 0.269 115 S C -1.369 172.824 174.600 -0.677 0.000 1.165 115 S CA -1.222 56.730 58.200 -0.413 0.000 0.840 115 S CB 0.648 63.764 63.200 -0.140 0.000 1.169 115 S HN -0.055 nan 8.310 nan 0.000 0.490 116 F N 0.348 120.338 119.950 0.067 0.000 2.551 116 F HA 0.721 5.248 4.527 0.001 0.000 0.316 116 F C 0.087 176.001 175.800 0.190 0.000 1.089 116 F CA -0.502 57.554 58.000 0.095 0.000 0.915 116 F CB 2.810 41.864 39.000 0.090 0.000 1.186 116 F HN 0.595 nan 8.300 nan 0.000 0.456 117 T N 1.496 116.261 114.554 0.351 0.000 2.881 117 T HA 0.184 4.535 4.350 0.001 0.000 0.291 117 T C -0.994 173.887 174.700 0.301 0.000 0.990 117 T CA -0.514 61.761 62.100 0.292 0.000 0.976 117 T CB 1.263 70.232 68.868 0.168 0.000 0.970 117 T HN 0.817 nan 8.240 nan 0.000 0.438 118 C N 4.077 123.599 119.300 0.371 0.000 2.648 118 C HA 0.240 4.701 4.460 0.001 0.000 0.415 118 C C 2.172 177.307 174.990 0.242 0.000 1.366 118 C CA 0.229 59.439 59.018 0.319 0.000 1.756 118 C CB -0.964 27.016 27.740 0.400 0.000 2.549 118 C HN 1.058 nan 8.230 nan 0.000 0.597 119 S N 4.287 120.101 115.700 0.191 0.000 2.561 119 S HA -0.099 4.371 4.470 0.001 0.000 0.225 119 S C 1.391 176.086 174.600 0.158 0.000 0.977 119 S CA 0.744 59.030 58.200 0.143 0.000 0.926 119 S CB -0.397 62.858 63.200 0.093 0.000 0.769 119 S HN 0.956 nan 8.310 nan 0.000 0.533 120 Y N 1.415 121.726 120.300 0.018 0.000 2.205 120 Y HA 0.032 4.583 4.550 0.001 0.000 0.292 120 Y C 1.601 177.292 175.900 -0.348 0.000 1.119 120 Y CA 0.990 59.002 58.100 -0.146 0.000 1.117 120 Y CB 0.318 38.747 38.460 -0.051 0.000 1.037 120 Y HN 0.421 nan 8.280 nan 0.000 0.510 121 H N -1.473 117.693 119.070 0.160 0.000 2.916 121 H HA 0.310 4.866 4.556 0.001 0.000 0.262 121 H C 0.932 176.359 175.328 0.165 0.000 1.178 121 H CA 0.310 56.411 56.048 0.089 0.000 1.090 121 H CB 1.009 30.749 29.762 -0.038 0.000 1.657 121 H HN 0.462 nan 8.280 nan 0.000 0.601 122 G N 0.130 109.094 108.800 0.273 0.000 2.136 122 G HA2 -0.280 3.681 3.960 0.001 0.000 0.242 122 G HA3 -0.280 3.681 3.960 0.001 0.000 0.242 122 G C -0.415 174.655 174.900 0.284 0.000 0.989 122 G CA -0.303 44.937 45.100 0.235 0.000 0.682 122 G HN 0.203 nan 8.290 nan 0.000 0.522 123 W N 0.869 122.182 121.300 0.022 0.000 2.322 123 W HA 0.567 5.227 4.660 0.001 0.000 0.328 123 W C 0.609 177.018 176.519 -0.183 0.000 1.395 123 W CA -0.091 57.171 57.345 -0.137 0.000 1.267 123 W CB 0.200 29.596 29.460 -0.106 0.000 1.259 123 W HN 0.700 nan 8.180 nan 0.000 0.560 124 A N 5.052 127.747 122.820 -0.209 0.000 2.324 124 A HA 0.807 5.127 4.320 0.001 0.000 0.330 124 A C -1.752 175.553 177.584 -0.465 0.000 1.165 124 A CA -0.539 51.402 52.037 -0.160 0.000 0.813 124 A CB 0.708 19.656 19.000 -0.087 0.000 1.197 124 A HN 0.483 nan 8.150 nan 0.000 0.484 125 Y N 0.752 121.115 120.300 0.105 0.000 2.524 125 Y HA 0.452 5.003 4.550 0.001 0.000 0.344 125 Y C 0.371 176.321 175.900 0.083 0.000 1.012 125 Y CA -0.951 57.199 58.100 0.085 0.000 1.068 125 Y CB 1.569 40.106 38.460 0.128 0.000 1.249 125 Y HN 0.858 nan 8.280 nan 0.000 0.468 126 D N -1.619 118.878 120.400 0.162 0.000 2.478 126 D HA 0.087 4.727 4.640 0.001 0.000 0.269 126 D C 1.037 177.453 176.300 0.193 0.000 1.232 126 D CA -0.250 53.810 54.000 0.100 0.000 1.059 126 D CB 0.048 40.868 40.800 0.032 0.000 1.104 126 D HN 0.584 nan 8.370 nan 0.000 0.566 127 T N -4.581 110.053 114.554 0.134 0.000 3.113 127 T HA 0.139 4.489 4.350 0.001 0.000 0.263 127 T C 1.657 176.535 174.700 0.298 0.000 1.143 127 T CA 0.464 62.718 62.100 0.256 0.000 1.090 127 T CB -0.664 68.281 68.868 0.129 0.000 0.922 127 T HN 0.563 nan 8.240 nan 0.000 0.521 128 G N 0.268 109.149 108.800 0.134 0.000 3.042 128 G HA2 0.440 4.401 3.960 0.001 0.000 0.212 128 G HA3 0.440 4.401 3.960 0.001 0.000 0.212 128 G C 1.195 175.939 174.900 -0.261 0.000 1.166 128 G CA -0.094 45.038 45.100 0.054 0.000 0.767 128 G HN 0.985 nan 8.290 nan 0.000 0.546 129 G N 0.035 108.522 108.800 -0.521 0.000 2.148 129 G HA2 -0.284 3.676 3.960 0.001 0.000 0.254 129 G HA3 -0.284 3.676 3.960 0.001 0.000 0.254 129 G C 0.195 174.873 174.900 -0.371 0.000 0.981 129 G CA -0.083 44.297 45.100 -1.201 0.000 0.670 129 G HN 0.446 nan 8.290 nan 0.000 0.528 130 N N 0.020 118.654 118.700 -0.110 0.000 2.520 130 N HA 0.351 5.092 4.740 0.001 0.000 0.273 130 N C 0.145 175.699 175.510 0.073 0.000 1.155 130 N CA -0.307 52.742 53.050 -0.002 0.000 0.967 130 N CB 1.588 40.058 38.487 -0.028 0.000 1.092 130 N HN 0.303 nan 8.380 nan 0.000 0.457 131 L N 3.647 124.880 121.223 0.017 0.000 2.325 131 L HA 0.100 4.440 4.340 0.001 0.000 0.284 131 L C 0.905 177.620 176.870 -0.258 0.000 1.089 131 L CA 0.015 54.698 54.840 -0.262 0.000 0.836 131 L CB 0.534 42.465 42.059 -0.213 0.000 1.184 131 L HN 0.449 nan 8.230 nan 0.000 0.444 132 V N 1.156 120.899 119.914 -0.285 0.000 3.661 132 V HA 0.477 4.597 4.120 0.001 0.000 0.271 132 V C 0.534 176.481 176.094 -0.244 0.000 1.315 132 V CA 0.592 62.769 62.300 -0.206 0.000 1.072 132 V CB -0.047 31.697 31.823 -0.130 0.000 0.830 132 V HN 0.754 nan 8.190 nan 0.000 0.443 133 S N -0.910 114.585 115.700 -0.341 0.000 2.542 133 S HA 0.733 5.203 4.470 0.001 0.000 0.276 133 S C -1.615 172.708 174.600 -0.462 0.000 1.148 133 S CA -0.263 57.740 58.200 -0.329 0.000 0.886 133 S CB 2.172 65.239 63.200 -0.221 0.000 1.109 133 S HN 0.353 nan 8.310 nan 0.000 0.458 134 V N 5.057 124.691 119.914 -0.466 0.000 2.567 134 V HA 0.470 4.591 4.120 0.001 0.000 0.298 134 V C -2.502 173.426 176.094 -0.278 0.000 1.047 134 V CA -1.713 60.232 62.300 -0.592 0.000 0.880 134 V CB 2.102 33.325 31.823 -1.000 0.000 1.009 134 V HN 0.784 nan 8.190 nan 0.000 0.429 135 P HA 0.262 nan 4.420 nan 0.000 0.264 135 P C -0.292 176.980 177.300 -0.048 0.000 1.193 135 P CA 0.262 63.221 63.100 -0.234 0.000 0.763 135 P CB -0.081 31.521 31.700 -0.163 0.000 0.810 136 F N 0.220 120.202 119.950 0.053 0.000 3.071 136 F HA -0.203 4.324 4.527 0.001 0.000 0.295 136 F C 1.561 177.418 175.800 0.095 0.000 0.919 136 F CA 0.743 58.781 58.000 0.063 0.000 1.050 136 F CB -2.439 36.602 39.000 0.069 0.000 1.040 136 F HN 0.429 nan 8.300 nan 0.000 0.692 137 E N 0.510 120.795 120.200 0.143 0.000 2.051 137 E HA -0.228 4.123 4.350 0.001 0.000 0.192 137 E C 1.997 178.669 176.600 0.120 0.000 0.991 137 E CA 1.577 58.053 56.400 0.126 0.000 0.799 137 E CB -0.018 29.656 29.700 -0.044 0.000 0.748 137 E HN 0.715 nan 8.360 nan 0.000 0.449 138 E N -0.555 119.692 120.200 0.078 0.000 2.204 138 E HA -0.196 4.155 4.350 0.001 0.000 0.195 138 E C 2.107 178.738 176.600 0.051 0.000 0.990 138 E CA 1.156 57.587 56.400 0.052 0.000 0.821 138 E CB 0.206 29.928 29.700 0.037 0.000 0.750 138 E HN 0.358 nan 8.360 nan 0.000 0.477 139 Q N -0.961 118.883 119.800 0.073 0.000 2.304 139 Q HA 0.103 4.443 4.340 0.001 0.000 0.204 139 Q C 1.811 177.793 176.000 -0.030 0.000 0.936 139 Q CA 1.003 56.819 55.803 0.023 0.000 0.878 139 Q CB -0.076 28.672 28.738 0.017 0.000 0.983 139 Q HN 0.147 nan 8.270 nan 0.000 0.516 140 A N 0.070 122.876 122.820 -0.024 0.000 1.997 140 A HA 0.265 4.586 4.320 0.001 0.000 0.212 140 A C 0.285 177.590 177.584 -0.465 0.000 1.178 140 A CA 0.121 52.014 52.037 -0.239 0.000 0.698 140 A CB 0.176 19.032 19.000 -0.239 0.000 0.842 140 A HN 0.206 nan 8.150 nan 0.000 0.458 141 F N 0.238 120.167 119.950 -0.035 0.000 2.523 141 F HA 0.319 4.846 4.527 0.001 0.000 0.322 141 F C -1.685 174.074 175.800 -0.068 0.000 1.361 141 F CA -2.041 55.916 58.000 -0.072 0.000 1.151 141 F CB 1.149 40.070 39.000 -0.131 0.000 1.391 141 F HN 0.083 nan 8.300 nan 0.000 0.566 142 P HA -0.117 nan 4.420 nan 0.000 0.215 142 P C 1.824 179.146 177.300 0.037 0.000 1.157 142 P CA 1.530 64.652 63.100 0.037 0.000 0.863 142 P CB 0.243 31.949 31.700 0.010 0.000 0.787 143 G N -0.082 108.744 108.800 0.044 0.000 2.471 143 G HA2 -0.102 3.858 3.960 0.001 0.000 0.219 143 G HA3 -0.102 3.858 3.960 0.001 0.000 0.219 143 G C 0.665 175.596 174.900 0.053 0.000 1.125 143 G CA -0.141 44.987 45.100 0.046 0.000 0.775 143 G HN 0.244 nan 8.290 nan 0.000 0.548 144 L N 1.438 122.691 121.223 0.050 0.000 2.525 144 L HA 0.204 4.545 4.340 0.001 0.000 0.278 144 L C -0.098 176.778 176.870 0.011 0.000 1.218 144 L CA -0.062 54.784 54.840 0.010 0.000 0.878 144 L CB 0.435 42.430 42.059 -0.106 0.000 1.127 144 L HN -0.021 nan 8.230 nan 0.000 0.492 145 R N 5.356 125.919 120.500 0.105 0.000 2.287 145 R HA 0.194 4.534 4.340 0.001 0.000 0.316 145 R C 0.713 177.089 176.300 0.127 0.000 1.050 145 R CA -0.335 55.824 56.100 0.098 0.000 0.983 145 R CB 0.608 30.978 30.300 0.117 0.000 1.140 145 R HN 0.710 nan 8.270 nan 0.000 0.528 146 K N 1.483 121.873 120.400 -0.017 0.000 2.147 146 K HA -0.158 4.162 4.320 0.001 0.000 0.205 146 K C 1.550 178.146 176.600 -0.006 0.000 1.049 146 K CA 1.261 57.503 56.287 -0.074 0.000 0.936 146 K CB 0.367 32.740 32.500 -0.212 0.000 0.722 146 K HN 0.507 nan 8.250 nan 0.000 0.446 147 E N 1.134 121.327 120.200 -0.011 0.000 2.333 147 E HA -0.213 4.137 4.350 0.001 0.000 0.198 147 E C 0.281 176.867 176.600 -0.024 0.000 1.007 147 E CA 1.259 57.649 56.400 -0.017 0.000 0.845 147 E CB 0.011 29.698 29.700 -0.022 0.000 0.766 147 E HN 0.262 nan 8.360 nan 0.000 0.507 148 D N -0.793 119.593 120.400 -0.022 0.000 2.369 148 D HA 0.047 4.688 4.640 0.001 0.000 0.211 148 D C -0.004 176.063 176.300 -0.389 0.000 1.077 148 D CA 0.114 54.000 54.000 -0.189 0.000 0.842 148 D CB -0.210 40.447 40.800 -0.238 0.000 0.947 148 D HN 0.310 nan 8.370 nan 0.000 0.509 149 W N 1.679 122.984 121.300 0.009 0.000 2.693 149 W HA 0.414 5.075 4.660 0.001 0.000 0.415 149 W C 0.963 177.578 176.519 0.160 0.000 0.932 149 W CA -0.611 56.784 57.345 0.084 0.000 2.200 149 W CB 0.780 30.283 29.460 0.071 0.000 1.188 149 W HN -0.226 nan 8.180 nan 0.000 0.665 150 G N 1.847 110.770 108.800 0.204 0.000 2.476 150 G HA2 0.458 4.419 3.960 0.001 0.000 0.286 150 G HA3 0.458 4.419 3.960 0.001 0.000 0.286 150 G C -2.207 172.774 174.900 0.136 0.000 1.177 150 G CA -1.094 44.135 45.100 0.215 0.000 0.870 150 G HN -0.267 nan 8.290 nan 0.000 0.528 151 P HA 0.055 nan 4.420 nan 0.000 0.268 151 P C 0.040 177.397 177.300 0.095 0.000 1.208 151 P CA -0.624 62.529 63.100 0.089 0.000 0.777 151 P CB 0.796 32.568 31.700 0.119 0.000 0.875 152 L N 2.624 123.887 121.223 0.067 0.000 2.540 152 L HA -0.038 4.303 4.340 0.001 0.000 0.276 152 L C 0.486 177.537 176.870 0.301 0.000 1.212 152 L CA 1.007 55.888 54.840 0.069 0.000 0.893 152 L CB -0.428 41.534 42.059 -0.162 0.000 1.138 152 L HN 0.273 nan 8.230 nan 0.000 0.491 153 Q N 4.049 124.012 119.800 0.272 0.000 2.230 153 Q HA 0.601 4.942 4.340 0.001 0.000 0.253 153 Q C -0.488 175.731 176.000 0.365 0.000 0.919 153 Q CA -0.372 55.618 55.803 0.312 0.000 0.908 153 Q CB 1.697 30.536 28.738 0.169 0.000 1.245 153 Q HN 0.817 nan 8.270 nan 0.000 0.437 154 A N 2.828 125.772 122.820 0.207 0.000 2.306 154 A HA 0.550 4.871 4.320 0.001 0.000 0.330 154 A C -0.187 177.372 177.584 -0.041 0.000 1.146 154 A CA -0.654 51.352 52.037 -0.051 0.000 0.827 154 A CB 0.711 19.328 19.000 -0.638 0.000 1.178 154 A HN 0.686 nan 8.150 nan 0.000 0.490 155 R N 0.083 120.530 120.500 -0.088 0.000 2.590 155 R HA 0.393 4.734 4.340 0.001 0.000 0.274 155 R C -1.079 175.261 176.300 0.066 0.000 1.061 155 R CA 0.038 56.133 56.100 -0.009 0.000 1.081 155 R CB 0.502 30.772 30.300 -0.050 0.000 0.984 155 R HN 0.375 nan 8.270 nan 0.000 0.448 156 V N 2.863 122.886 119.914 0.182 0.000 2.525 156 V HA 0.301 4.421 4.120 0.001 0.000 0.299 156 V C -0.294 175.940 176.094 0.235 0.000 1.034 156 V CA -0.636 61.797 62.300 0.223 0.000 0.863 156 V CB 1.665 33.557 31.823 0.114 0.000 0.999 156 V HN 0.791 nan 8.190 nan 0.000 0.423 157 E N 1.707 122.060 120.200 0.255 0.000 2.410 157 E HA 0.803 5.154 4.350 0.001 0.000 0.269 157 E C -0.814 175.821 176.600 0.058 0.000 0.937 157 E CA -0.767 55.665 56.400 0.054 0.000 0.793 157 E CB 2.771 32.369 29.700 -0.171 0.000 1.314 157 E HN 0.802 nan 8.360 nan 0.000 0.447 158 T N -1.622 112.945 114.554 0.023 0.000 2.906 158 T HA 0.548 4.898 4.350 0.001 0.000 0.295 158 T C -1.441 173.310 174.700 0.086 0.000 1.075 158 T CA -0.752 61.388 62.100 0.067 0.000 1.005 158 T CB 1.175 70.046 68.868 0.005 0.000 1.136 158 T HN 0.510 nan 8.240 nan 0.000 0.498 159 Y N 0.874 121.163 120.300 -0.018 0.000 2.317 159 Y HA 0.460 5.011 4.550 0.001 0.000 0.325 159 Y C 0.012 175.882 175.900 -0.050 0.000 1.066 159 Y CA -0.884 57.183 58.100 -0.056 0.000 1.203 159 Y CB 0.882 39.289 38.460 -0.088 0.000 1.127 159 Y HN 0.978 nan 8.280 nan 0.000 0.451 160 K N 4.642 124.757 120.400 -0.474 0.000 3.096 160 K HA -0.214 4.107 4.320 0.001 0.000 0.266 160 K C 0.966 177.426 176.600 -0.233 0.000 1.043 160 K CA 1.361 57.401 56.287 -0.410 0.000 0.758 160 K CB -1.353 30.780 32.500 -0.612 0.000 1.260 160 K HN 1.363 nan 8.250 nan 0.000 0.481 161 G N -1.065 107.574 108.800 -0.268 0.000 2.308 161 G HA2 -0.294 3.667 3.960 0.001 0.000 0.221 161 G HA3 -0.294 3.667 3.960 0.001 0.000 0.221 161 G C 0.094 174.576 174.900 -0.698 0.000 1.032 161 G CA -0.012 44.732 45.100 -0.593 0.000 0.623 161 G HN 0.195 nan 8.290 nan 0.000 0.506 162 L N 2.003 123.061 121.223 -0.276 0.000 2.367 162 L HA 0.476 4.817 4.340 0.001 0.000 0.275 162 L C 0.641 177.495 176.870 -0.026 0.000 1.129 162 L CA -0.334 54.438 54.840 -0.113 0.000 0.839 162 L CB 0.871 42.997 42.059 0.111 0.000 1.133 162 L HN 0.155 nan 8.230 nan 0.000 0.453 163 I N 3.406 123.898 120.570 -0.130 0.000 2.342 163 I HA 0.291 4.462 4.170 0.001 0.000 0.291 163 I C -0.355 175.669 176.117 -0.155 0.000 1.010 163 I CA 0.000 61.270 61.300 -0.050 0.000 1.308 163 I CB 0.605 38.570 38.000 -0.058 0.000 1.400 163 I HN 0.324 nan 8.210 nan 0.000 0.488 164 F N 4.267 124.258 119.950 0.069 0.000 2.556 164 F HA 0.816 5.344 4.527 0.001 0.000 0.327 164 F C 0.305 176.268 175.800 0.270 0.000 1.059 164 F CA -0.587 57.511 58.000 0.165 0.000 0.953 164 F CB 1.896 41.003 39.000 0.179 0.000 1.227 164 F HN 0.416 nan 8.300 nan 0.000 0.478 165 A N 1.950 124.998 122.820 0.380 0.000 2.515 165 A HA 0.762 5.083 4.320 0.001 0.000 0.296 165 A C -1.635 175.762 177.584 -0.311 0.000 1.094 165 A CA -0.611 51.463 52.037 0.062 0.000 0.718 165 A CB 1.948 20.841 19.000 -0.177 0.000 1.307 165 A HN 0.655 nan 8.150 nan 0.000 0.408 166 N N 0.214 118.481 118.700 -0.721 0.000 2.493 166 N HA 0.194 4.935 4.740 0.001 0.000 0.279 166 N C -0.420 174.729 175.510 -0.602 0.000 1.082 166 N CA -0.548 51.943 53.050 -0.932 0.000 0.963 166 N CB 0.995 38.339 38.487 -1.906 0.000 1.627 166 N HN 0.687 nan 8.380 nan 0.000 0.499 167 W N 0.516 121.658 121.300 -0.263 0.000 2.402 167 W HA 0.060 4.720 4.660 0.001 0.000 0.286 167 W C 0.743 177.169 176.519 -0.155 0.000 1.221 167 W CA -0.072 57.179 57.345 -0.157 0.000 1.257 167 W CB 0.235 29.643 29.460 -0.087 0.000 1.120 167 W HN 0.420 nan 8.180 nan 0.000 0.551 168 D N 0.114 120.531 120.400 0.029 0.000 2.316 168 D HA 0.222 4.862 4.640 0.001 0.000 0.245 168 D C 1.090 177.351 176.300 -0.064 0.000 1.171 168 D CA 0.190 54.210 54.000 0.034 0.000 0.856 168 D CB 1.636 42.516 40.800 0.133 0.000 1.090 168 D HN 0.007 nan 8.370 nan 0.000 0.476 169 A N 4.100 126.912 122.820 -0.013 0.000 1.969 169 A HA -0.157 4.164 4.320 0.001 0.000 0.218 169 A C 1.514 179.070 177.584 -0.046 0.000 1.169 169 A CA 1.029 53.051 52.037 -0.026 0.000 0.635 169 A CB -0.002 19.000 19.000 0.005 0.000 0.810 169 A HN 0.530 nan 8.150 nan 0.000 0.445 170 D N 0.419 120.807 120.400 -0.021 0.000 2.348 170 D HA 0.181 4.822 4.640 0.001 0.000 0.216 170 D C 1.002 177.160 176.300 -0.238 0.000 0.970 170 D CA 0.870 54.857 54.000 -0.022 0.000 0.889 170 D CB -0.396 40.474 40.800 0.118 0.000 0.912 170 D HN 0.461 nan 8.370 nan 0.000 0.524 171 A N 2.113 124.638 122.820 -0.492 0.000 2.425 171 A HA 0.336 4.656 4.320 0.001 0.000 0.242 171 A C -1.981 175.262 177.584 -0.569 0.000 1.077 171 A CA -0.899 50.463 52.037 -1.124 0.000 0.781 171 A CB -0.034 18.468 19.000 -0.830 0.000 1.020 171 A HN -0.041 nan 8.150 nan 0.000 0.494 172 P HA 0.143 nan 4.420 nan 0.000 0.272 172 P C -0.701 176.675 177.300 0.127 0.000 1.240 172 P CA -0.341 62.663 63.100 -0.161 0.000 0.791 172 P CB 0.364 31.991 31.700 -0.121 0.000 0.978 173 D N 0.700 121.142 120.400 0.069 0.000 2.360 173 D HA -0.025 4.615 4.640 0.001 0.000 0.242 173 D C 1.548 177.673 176.300 -0.291 0.000 1.184 173 D CA -0.445 53.569 54.000 0.023 0.000 0.930 173 D CB 0.473 41.253 40.800 -0.033 0.000 1.161 173 D HN 0.200 nan 8.370 nan 0.000 0.447 174 L N -0.052 120.636 121.223 -0.892 0.000 1.991 174 L HA -0.257 4.083 4.340 0.001 0.000 0.221 174 L C 2.001 178.558 176.870 -0.521 0.000 1.079 174 L CA 2.324 56.458 54.840 -1.177 0.000 0.778 174 L CB -0.420 40.999 42.059 -1.067 0.000 0.893 174 L HN 0.635 nan 8.230 nan 0.000 0.437 175 D N -1.413 118.787 120.400 -0.333 0.000 2.158 175 D HA -0.200 4.440 4.640 0.001 0.000 0.197 175 D C 1.730 177.958 176.300 -0.121 0.000 0.995 175 D CA 2.023 55.903 54.000 -0.200 0.000 0.846 175 D CB 0.320 41.063 40.800 -0.095 0.000 0.941 175 D HN 0.427 nan 8.370 nan 0.000 0.456 176 T N -0.752 113.761 114.554 -0.069 0.000 2.809 176 T HA -0.137 4.214 4.350 0.001 0.000 0.260 176 T C 1.668 176.428 174.700 0.101 0.000 1.039 176 T CA 0.710 62.817 62.100 0.011 0.000 1.141 176 T CB -0.661 68.215 68.868 0.012 0.000 0.869 176 T HN 0.242 nan 8.240 nan 0.000 0.437 177 Y N 1.927 122.221 120.300 -0.011 0.000 2.139 177 Y HA -0.196 4.355 4.550 0.001 0.000 0.282 177 Y C 1.966 177.981 175.900 0.193 0.000 1.179 177 Y CA 1.344 59.535 58.100 0.151 0.000 1.161 177 Y CB -0.462 38.058 38.460 0.100 0.000 0.970 177 Y HN 0.134 nan 8.280 nan 0.000 0.511 178 L N -1.052 120.204 121.223 0.056 0.000 2.044 178 L HA 0.042 4.382 4.340 0.001 0.000 0.205 178 L C 2.027 178.914 176.870 0.029 0.000 1.075 178 L CA 0.705 55.480 54.840 -0.108 0.000 0.747 178 L CB -1.284 40.554 42.059 -0.370 0.000 0.903 178 L HN 0.530 nan 8.230 nan 0.000 0.435 179 G N 1.095 109.908 108.800 0.021 0.000 2.550 179 G HA2 -0.397 3.563 3.960 0.001 0.000 0.277 179 G HA3 -0.397 3.563 3.960 0.001 0.000 0.277 179 G C 0.625 175.575 174.900 0.083 0.000 1.190 179 G CA 0.539 45.690 45.100 0.085 0.000 0.971 179 G HN 0.519 nan 8.290 nan 0.000 0.559 180 E N 0.777 121.068 120.200 0.152 0.000 2.333 180 E HA 0.212 4.563 4.350 0.001 0.000 0.198 180 E C 2.569 179.256 176.600 0.144 0.000 1.007 180 E CA 1.606 58.087 56.400 0.134 0.000 0.845 180 E CB -0.278 29.521 29.700 0.165 0.000 0.766 180 E HN 1.074 nan 8.360 nan 0.000 0.507 181 A N 1.547 124.511 122.820 0.240 0.000 2.067 181 A HA -0.152 4.168 4.320 0.001 0.000 0.219 181 A C 1.953 179.622 177.584 0.141 0.000 1.158 181 A CA 1.231 53.432 52.037 0.273 0.000 0.661 181 A CB -0.314 18.886 19.000 0.333 0.000 0.801 181 A HN 0.077 nan 8.150 nan 0.000 0.452 182 K N -1.016 119.374 120.400 -0.018 0.000 2.077 182 K HA -0.227 4.093 4.320 0.001 0.000 0.213 182 K C 1.508 178.097 176.600 -0.018 0.000 1.051 182 K CA 1.957 58.173 56.287 -0.119 0.000 0.929 182 K CB -0.519 31.895 32.500 -0.143 0.000 0.715 182 K HN 0.503 nan 8.250 nan 0.000 0.451 183 F N 0.129 119.945 119.950 -0.223 0.000 2.063 183 F HA -0.341 4.187 4.527 0.001 0.000 0.298 183 F C 1.737 177.136 175.800 -0.669 0.000 1.105 183 F CA 1.811 59.544 58.000 -0.445 0.000 1.215 183 F CB -0.374 38.262 39.000 -0.607 0.000 0.972 183 F HN 0.110 nan 8.300 nan 0.000 0.483 184 Y N -0.803 119.478 120.300 -0.031 0.000 2.337 184 Y HA -0.086 4.464 4.550 0.001 0.000 0.293 184 Y C 2.451 178.319 175.900 -0.054 0.000 1.123 184 Y CA 1.056 59.074 58.100 -0.136 0.000 1.201 184 Y CB -0.685 37.876 38.460 0.168 0.000 1.011 184 Y HN 0.057 nan 8.280 nan 0.000 0.545 185 M N -0.168 119.562 119.600 0.217 0.000 2.159 185 M HA -0.220 4.260 4.480 0.001 0.000 0.263 185 M C 1.255 177.613 176.300 0.097 0.000 1.063 185 M CA 1.588 57.042 55.300 0.257 0.000 1.110 185 M CB -0.338 32.381 32.600 0.198 0.000 1.374 185 M HN 0.122 nan 8.290 nan 0.000 0.411 186 D N -0.245 120.126 120.400 -0.049 0.000 2.265 186 D HA -0.147 4.493 4.640 0.001 0.000 0.208 186 D C 1.596 177.837 176.300 -0.098 0.000 0.977 186 D CA 1.222 55.160 54.000 -0.104 0.000 0.871 186 D CB -0.524 40.138 40.800 -0.230 0.000 0.925 186 D HN 0.549 nan 8.370 nan 0.000 0.485 187 H N -0.939 118.113 119.070 -0.029 0.000 2.489 187 H HA -0.050 4.506 4.556 0.001 0.000 0.295 187 H C 2.022 177.433 175.328 0.138 0.000 1.082 187 H CA 0.949 56.987 56.048 -0.016 0.000 1.295 187 H CB 0.152 29.930 29.762 0.026 0.000 1.380 187 H HN 0.142 nan 8.280 nan 0.000 0.548 188 M N -0.323 119.447 119.600 0.282 0.000 2.691 188 M HA 0.071 4.552 4.480 0.001 0.000 0.261 188 M C 1.129 177.506 176.300 0.128 0.000 1.227 188 M CA 0.775 56.240 55.300 0.275 0.000 1.197 188 M CB 0.653 33.377 32.600 0.207 0.000 1.294 188 M HN 0.149 nan 8.290 nan 0.000 0.508 189 L N -0.709 120.549 121.223 0.058 0.000 2.249 189 L HA 0.058 4.399 4.340 0.001 0.000 0.207 189 L C 0.603 177.456 176.870 -0.028 0.000 1.090 189 L CA 0.550 55.397 54.840 0.010 0.000 0.802 189 L CB -0.149 41.909 42.059 -0.002 0.000 0.947 189 L HN 0.201 nan 8.230 nan 0.000 0.453 190 D N -0.302 120.073 120.400 -0.042 0.000 2.755 190 D HA 0.090 4.730 4.640 0.001 0.000 0.257 190 D C 1.475 177.728 176.300 -0.077 0.000 1.291 190 D CA 0.015 53.967 54.000 -0.080 0.000 0.836 190 D CB 0.310 41.045 40.800 -0.107 0.000 1.059 190 D HN -0.017 nan 8.370 nan 0.000 0.486 191 R N -0.830 119.639 120.500 -0.052 0.000 2.275 191 R HA 0.110 4.450 4.340 0.001 0.000 0.199 191 R C 0.656 176.916 176.300 -0.067 0.000 0.989 191 R CA 0.500 56.554 56.100 -0.077 0.000 1.016 191 R CB 0.455 30.718 30.300 -0.062 0.000 0.918 191 R HN 0.077 nan 8.270 nan 0.000 0.473 192 T N -0.859 113.669 114.554 -0.043 0.000 2.885 192 T HA 0.007 4.358 4.350 0.001 0.000 0.322 192 T C 0.546 175.224 174.700 -0.036 0.000 1.387 192 T CA -0.839 61.240 62.100 -0.035 0.000 1.041 192 T CB 1.803 70.668 68.868 -0.005 0.000 1.287 192 T HN 0.148 nan 8.240 nan 0.000 0.491 193 E N 2.078 122.257 120.200 -0.035 0.000 2.204 193 E HA -0.068 4.283 4.350 0.001 0.000 0.195 193 E C 1.773 178.357 176.600 -0.026 0.000 0.990 193 E CA 1.594 57.973 56.400 -0.036 0.000 0.821 193 E CB -0.653 29.028 29.700 -0.032 0.000 0.750 193 E HN 0.685 nan 8.360 nan 0.000 0.477 194 A N 1.511 124.322 122.820 -0.014 0.000 2.067 194 A HA 0.231 4.552 4.320 0.001 0.000 0.219 194 A C 1.446 179.029 177.584 -0.002 0.000 1.158 194 A CA 1.459 53.493 52.037 -0.005 0.000 0.661 194 A CB -0.857 18.147 19.000 0.006 0.000 0.801 194 A HN 0.652 nan 8.150 nan 0.000 0.452 195 G N -1.510 107.285 108.800 -0.007 0.000 2.642 195 G HA2 0.002 3.963 3.960 0.001 0.000 0.231 195 G HA3 0.002 3.963 3.960 0.001 0.000 0.231 195 G C 0.174 175.091 174.900 0.027 0.000 1.338 195 G CA 0.362 45.462 45.100 0.001 0.000 0.883 195 G HN 1.578 nan 8.290 nan 0.000 0.570 196 T N -1.827 112.769 114.554 0.069 0.000 2.938 196 T HA 0.787 5.138 4.350 0.001 0.000 0.285 196 T C -0.096 174.585 174.700 -0.031 0.000 1.028 196 T CA 0.336 62.456 62.100 0.034 0.000 1.005 196 T CB 2.174 71.074 68.868 0.054 0.000 1.157 196 T HN 1.501 nan 8.240 nan 0.000 0.550 197 E N -0.233 119.835 120.200 -0.220 0.000 2.393 197 E HA 0.643 4.993 4.350 0.001 0.000 0.273 197 E C -1.240 175.078 176.600 -0.470 0.000 0.918 197 E CA -1.665 54.501 56.400 -0.390 0.000 0.773 197 E CB 1.867 31.471 29.700 -0.159 0.000 1.275 197 E HN 0.851 nan 8.360 nan 0.000 0.451 198 A N 2.680 125.217 122.820 -0.472 0.000 2.331 198 A HA 0.433 4.754 4.320 0.001 0.000 0.283 198 A C 0.096 177.628 177.584 -0.087 0.000 1.142 198 A CA -0.736 51.194 52.037 -0.179 0.000 0.812 198 A CB 0.074 18.983 19.000 -0.152 0.000 1.074 198 A HN 0.619 nan 8.150 nan 0.000 0.497 199 I N 3.581 124.146 120.570 -0.008 0.000 2.618 199 I HA 0.119 4.289 4.170 0.001 0.000 0.284 199 I C -1.768 174.349 176.117 0.000 0.000 1.146 199 I CA -1.273 60.028 61.300 0.001 0.000 1.425 199 I CB 0.782 38.802 38.000 0.033 0.000 1.383 199 I HN 0.466 nan 8.210 nan 0.000 0.562 200 P HA 0.279 nan 4.420 nan 0.000 0.271 200 P C -0.246 177.041 177.300 -0.022 0.000 1.218 200 P CA 0.106 63.178 63.100 -0.046 0.000 0.780 200 P CB 0.775 32.446 31.700 -0.049 0.000 0.901 201 G N 1.467 110.243 108.800 -0.040 0.000 3.363 201 G HA2 0.037 3.997 3.960 0.001 0.000 0.685 201 G HA3 0.037 3.997 3.960 0.001 0.000 0.685 201 G C -1.277 173.635 174.900 0.020 0.000 1.199 201 G CA -0.885 44.204 45.100 -0.018 0.000 0.946 201 G HN 0.420 nan 8.290 nan 0.000 0.558 202 I N 2.215 122.780 120.570 -0.009 0.000 2.410 202 I HA 0.375 4.546 4.170 0.001 0.000 0.286 202 I C 0.404 176.531 176.117 0.016 0.000 1.009 202 I CA -0.620 60.705 61.300 0.042 0.000 1.111 202 I CB 2.002 39.976 38.000 -0.044 0.000 1.262 202 I HN 0.640 nan 8.210 nan 0.000 0.443 203 Q N 6.690 126.567 119.800 0.128 0.000 2.261 203 Q HA 0.420 4.761 4.340 0.001 0.000 0.252 203 Q C -1.157 174.989 176.000 0.244 0.000 0.915 203 Q CA -0.454 55.447 55.803 0.163 0.000 0.915 203 Q CB 1.164 30.024 28.738 0.204 0.000 1.204 203 Q HN 0.508 nan 8.270 nan 0.000 0.421 204 K N 4.090 124.594 120.400 0.173 0.000 2.378 204 K HA 0.551 4.871 4.320 0.001 0.000 0.252 204 K C -1.462 175.417 176.600 0.464 0.000 0.931 204 K CA -0.552 55.826 56.287 0.151 0.000 0.794 204 K CB 1.465 33.786 32.500 -0.298 0.000 1.181 204 K HN 0.636 nan 8.250 nan 0.000 0.425 205 W N -0.403 120.996 121.300 0.165 0.000 3.025 205 W HA 0.599 5.260 4.660 0.001 0.000 0.343 205 W C -1.896 174.756 176.519 0.222 0.000 1.246 205 W CA -1.128 56.316 57.345 0.166 0.000 1.178 205 W CB 0.534 30.079 29.460 0.141 0.000 1.463 205 W HN 0.101 nan 8.180 nan 0.000 0.578 206 V N 3.186 123.274 119.914 0.291 0.000 2.357 206 V HA 0.408 4.528 4.120 0.001 0.000 0.284 206 V C -0.218 175.989 176.094 0.188 0.000 1.018 206 V CA -0.733 61.669 62.300 0.169 0.000 0.841 206 V CB 0.866 32.787 31.823 0.164 0.000 0.991 206 V HN 0.489 nan 8.190 nan 0.000 0.437 207 I N 6.956 127.603 120.570 0.129 0.000 2.354 207 I HA 0.350 4.521 4.170 0.001 0.000 0.286 207 I C -2.355 173.855 176.117 0.155 0.000 1.007 207 I CA -2.091 59.325 61.300 0.194 0.000 1.167 207 I CB 2.281 40.442 38.000 0.269 0.000 1.320 207 I HN 0.403 nan 8.210 nan 0.000 0.458 208 P HA 0.022 nan 4.420 nan 0.000 0.252 208 P C -0.640 176.730 177.300 0.117 0.000 1.694 208 P CA -0.020 63.144 63.100 0.106 0.000 1.163 208 P CB -0.363 31.390 31.700 0.088 0.000 1.934 209 C N 0.462 119.835 119.300 0.121 0.000 3.318 209 C HA 0.497 4.957 4.460 0.001 0.000 0.322 209 C C -0.349 174.701 174.990 0.099 0.000 1.398 209 C CA -1.224 57.874 59.018 0.132 0.000 1.339 209 C CB 1.391 29.227 27.740 0.160 0.000 1.668 209 C HN 0.290 nan 8.230 nan 0.000 0.462 210 N N 1.344 120.123 118.700 0.131 0.000 2.508 210 N HA 0.096 4.837 4.740 0.001 0.000 0.264 210 N C 1.160 176.577 175.510 -0.155 0.000 1.216 210 N CA 0.221 53.262 53.050 -0.014 0.000 0.943 210 N CB 0.731 39.132 38.487 -0.143 0.000 1.113 210 N HN 1.008 nan 8.380 nan 0.000 0.447 211 W N 4.272 125.489 121.300 -0.138 0.000 2.392 211 W HA -0.052 4.608 4.660 0.001 0.000 0.279 211 W C 0.674 176.972 176.519 -0.367 0.000 1.225 211 W CA 0.298 57.497 57.345 -0.245 0.000 1.233 211 W CB -0.437 29.006 29.460 -0.028 0.000 1.122 211 W HN 0.502 nan 8.180 nan 0.000 0.561 212 K N 0.190 119.953 120.400 -1.061 0.000 2.288 212 K HA -0.035 4.285 4.320 0.001 0.000 0.201 212 K C 1.832 178.056 176.600 -0.628 0.000 1.048 212 K CA 1.119 56.783 56.287 -1.038 0.000 0.956 212 K CB -0.552 31.237 32.500 -1.186 0.000 0.746 212 K HN 0.107 nan 8.250 nan 0.000 0.461 213 F N 1.038 120.674 119.950 -0.523 0.000 2.146 213 F HA -0.204 4.323 4.527 0.001 0.000 0.298 213 F C 2.575 177.805 175.800 -0.950 0.000 1.096 213 F CA 0.810 58.395 58.000 -0.692 0.000 1.275 213 F CB -0.200 38.257 39.000 -0.906 0.000 1.008 213 F HN 0.045 nan 8.300 nan 0.000 0.480 214 A N 0.128 122.246 122.820 -1.170 0.000 1.872 214 A HA -0.039 4.281 4.320 0.001 0.000 0.214 214 A C 2.341 179.507 177.584 -0.696 0.000 1.187 214 A CA 1.506 52.644 52.037 -1.497 0.000 0.614 214 A CB -1.239 16.236 19.000 -2.542 0.000 0.826 214 A HN 0.301 nan 8.150 nan 0.000 0.442 215 A N -0.379 122.109 122.820 -0.554 0.000 1.877 215 A HA -0.213 4.107 4.320 0.001 0.000 0.216 215 A C 2.061 179.671 177.584 0.044 0.000 1.186 215 A CA 1.829 53.862 52.037 -0.007 0.000 0.620 215 A CB -0.647 18.415 19.000 0.104 0.000 0.822 215 A HN 0.628 nan 8.150 nan 0.000 0.443 216 E N -0.615 119.511 120.200 -0.124 0.000 2.070 216 E HA -0.301 4.050 4.350 0.001 0.000 0.197 216 E C 2.266 178.888 176.600 0.037 0.000 1.004 216 E CA 1.663 58.015 56.400 -0.080 0.000 0.805 216 E CB -0.199 29.460 29.700 -0.069 0.000 0.744 216 E HN 0.759 nan 8.360 nan 0.000 0.451 217 Q N -0.691 119.150 119.800 0.067 0.000 2.061 217 Q HA -0.179 4.162 4.340 0.001 0.000 0.204 217 Q C 1.929 177.976 176.000 0.080 0.000 0.984 217 Q CA 1.579 57.432 55.803 0.083 0.000 0.846 217 Q CB -0.114 28.749 28.738 0.208 0.000 0.902 217 Q HN 0.274 nan 8.270 nan 0.000 0.421 218 F N -0.798 119.222 119.950 0.118 0.000 2.558 218 F HA -0.090 4.437 4.527 0.001 0.000 0.298 218 F C 2.374 178.306 175.800 0.219 0.000 1.119 218 F CA 0.372 58.486 58.000 0.189 0.000 1.451 218 F CB -0.416 38.783 39.000 0.332 0.000 1.091 218 F HN 0.294 nan 8.300 nan 0.000 0.563 219 C N -1.682 117.793 119.300 0.293 0.000 2.492 219 C HA 0.052 4.513 4.460 0.001 0.000 0.279 219 C C 2.524 177.652 174.990 0.230 0.000 1.335 219 C CA 1.474 60.626 59.018 0.223 0.000 1.734 219 C CB -0.731 27.079 27.740 0.118 0.000 2.027 219 C HN 0.433 nan 8.230 nan 0.000 0.496 220 S N -1.824 113.944 115.700 0.114 0.000 2.648 220 S HA 0.148 4.619 4.470 0.001 0.000 0.270 220 S C -0.307 174.288 174.600 -0.009 0.000 1.034 220 S CA 0.069 58.328 58.200 0.098 0.000 1.376 220 S CB -0.324 62.904 63.200 0.046 0.000 1.227 220 S HN 0.552 nan 8.310 nan 0.000 0.676 221 D N 1.739 122.010 120.400 -0.215 0.000 2.930 221 D HA 0.315 4.955 4.640 0.001 0.000 0.304 221 D C 0.711 176.990 176.300 -0.035 0.000 1.298 221 D CA -0.260 53.707 54.000 -0.056 0.000 0.949 221 D CB 0.536 41.320 40.800 -0.028 0.000 1.013 221 D HN 0.324 nan 8.370 nan 0.000 0.510 222 M N 1.124 120.718 119.600 -0.010 0.000 2.319 222 M HA -0.077 4.404 4.480 0.001 0.000 0.265 222 M C 1.287 177.767 176.300 0.300 0.000 1.068 222 M CA 1.043 56.429 55.300 0.143 0.000 1.118 222 M CB -0.247 32.437 32.600 0.140 0.000 1.395 222 M HN 0.302 nan 8.290 nan 0.000 0.435 223 Y N 0.499 120.875 120.300 0.125 0.000 2.241 223 Y HA -0.351 4.199 4.550 0.001 0.000 0.286 223 Y C 2.601 178.456 175.900 -0.076 0.000 1.166 223 Y CA 2.475 60.494 58.100 -0.136 0.000 1.203 223 Y CB -0.643 37.760 38.460 -0.095 0.000 0.977 223 Y HN 0.581 nan 8.280 nan 0.000 0.529 224 H N -1.217 117.834 119.070 -0.031 0.000 2.395 224 H HA 0.018 4.575 4.556 0.001 0.000 0.299 224 H C 2.035 177.311 175.328 -0.087 0.000 1.070 224 H CA 1.368 57.346 56.048 -0.117 0.000 1.356 224 H CB -0.674 29.059 29.762 -0.050 0.000 1.401 224 H HN 0.333 nan 8.280 nan 0.000 0.524 225 A N 1.128 123.634 122.820 -0.522 0.000 1.930 225 A HA 0.027 4.348 4.320 0.001 0.000 0.217 225 A C 2.664 180.246 177.584 -0.004 0.000 1.175 225 A CA 1.187 53.100 52.037 -0.207 0.000 0.627 225 A CB -1.121 17.900 19.000 0.036 0.000 0.815 225 A HN 0.592 nan 8.150 nan 0.000 0.443 226 G N -1.322 107.488 108.800 0.017 0.000 2.920 226 G HA2 0.255 4.215 3.960 0.001 0.000 0.208 226 G HA3 0.255 4.215 3.960 0.001 0.000 0.208 226 G C 0.938 175.737 174.900 -0.169 0.000 1.159 226 G CA 1.528 46.661 45.100 0.054 0.000 0.784 226 G HN 0.676 nan 8.290 nan 0.000 0.535 227 T N -3.247 111.147 114.554 -0.267 0.000 1.559 227 T HA 0.209 4.559 4.350 0.001 0.000 0.177 227 T C 2.017 176.590 174.700 -0.211 0.000 0.688 227 T CA 1.131 63.053 62.100 -0.297 0.000 1.094 227 T CB 0.223 68.786 68.868 -0.509 0.000 3.358 227 T HN 0.034 nan 8.240 nan 0.000 0.413 228 T N -0.756 113.659 114.554 -0.231 0.000 3.044 228 T HA 0.176 4.526 4.350 0.001 0.000 0.255 228 T C 2.223 176.799 174.700 -0.206 0.000 1.073 228 T CA 1.016 63.005 62.100 -0.184 0.000 1.125 228 T CB -0.796 67.974 68.868 -0.164 0.000 0.908 228 T HN 0.296 nan 8.240 nan 0.000 0.480 229 S N 1.223 116.754 115.700 -0.281 0.000 2.380 229 S HA -0.146 4.324 4.470 0.001 0.000 0.229 229 S C 1.260 175.594 174.600 -0.444 0.000 1.043 229 S CA 1.302 59.258 58.200 -0.406 0.000 1.038 229 S CB -0.406 62.468 63.200 -0.542 0.000 0.872 229 S HN 0.656 nan 8.310 nan 0.000 0.456 230 H N -0.220 118.766 119.070 -0.139 0.000 2.475 230 H HA 0.372 4.928 4.556 0.001 0.000 0.276 230 H C 1.323 176.520 175.328 -0.219 0.000 1.126 230 H CA -0.283 55.655 56.048 -0.183 0.000 1.023 230 H CB -0.278 29.498 29.762 0.024 0.000 1.669 230 H HN 0.265 nan 8.280 nan 0.000 0.573 231 L N 0.658 121.827 121.223 -0.091 0.000 1.990 231 L HA -0.246 4.095 4.340 0.001 0.000 0.213 231 L C 2.567 179.350 176.870 -0.145 0.000 1.072 231 L CA 2.052 56.833 54.840 -0.098 0.000 0.755 231 L CB -0.346 41.656 42.059 -0.095 0.000 0.889 231 L HN 0.299 nan 8.230 nan 0.000 0.432 232 S N -0.464 115.133 115.700 -0.172 0.000 2.383 232 S HA -0.101 4.370 4.470 0.001 0.000 0.227 232 S C 2.076 176.499 174.600 -0.294 0.000 1.026 232 S CA 0.868 58.954 58.200 -0.190 0.000 0.981 232 S CB -0.994 62.109 63.200 -0.162 0.000 0.818 232 S HN 0.434 nan 8.310 nan 0.000 0.472 233 G N 1.639 110.140 108.800 -0.498 0.000 2.422 233 G HA2 -0.033 3.928 3.960 0.001 0.000 0.218 233 G HA3 -0.033 3.928 3.960 0.001 0.000 0.218 233 G C 1.399 175.820 174.900 -0.797 0.000 1.146 233 G CA 0.860 45.379 45.100 -0.968 0.000 0.769 233 G HN 0.560 nan 8.290 nan 0.000 0.547 234 I N 0.052 120.349 120.570 -0.455 0.000 2.252 234 I HA -0.088 4.082 4.170 0.001 0.000 0.245 234 I C 2.377 178.453 176.117 -0.068 0.000 1.102 234 I CA 0.330 61.583 61.300 -0.077 0.000 1.385 234 I CB -0.068 37.948 38.000 0.027 0.000 1.064 234 I HN 0.052 nan 8.210 nan 0.000 0.414 235 L N 0.631 121.789 121.223 -0.109 0.000 2.127 235 L HA -0.165 4.175 4.340 0.001 0.000 0.211 235 L C 2.602 179.427 176.870 -0.075 0.000 1.089 235 L CA 1.887 56.680 54.840 -0.079 0.000 0.757 235 L CB -1.473 40.535 42.059 -0.085 0.000 0.899 235 L HN 0.207 nan 8.230 nan 0.000 0.434 236 A N -0.684 122.070 122.820 -0.109 0.000 2.067 236 A HA 0.031 4.352 4.320 0.001 0.000 0.219 236 A C 2.164 179.725 177.584 -0.040 0.000 1.158 236 A CA 1.275 53.260 52.037 -0.086 0.000 0.661 236 A CB -0.860 18.065 19.000 -0.124 0.000 0.801 236 A HN 0.418 nan 8.150 nan 0.000 0.452 237 G N -0.918 107.874 108.800 -0.014 0.000 3.233 237 G HA2 0.437 4.397 3.960 0.001 0.000 0.227 237 G HA3 0.437 4.397 3.960 0.001 0.000 0.227 237 G C 0.346 175.253 174.900 0.012 0.000 1.175 237 G CA -0.146 44.967 45.100 0.021 0.000 0.781 237 G HN 0.363 nan 8.290 nan 0.000 0.542 251 T N -0.052 114.454 114.554 -0.080 0.000 3.053 251 T HA 0.116 4.466 4.350 0.001 0.000 0.236 251 T C 0.460 175.267 174.700 0.177 0.000 0.996 251 T CA 0.773 62.924 62.100 0.085 0.000 1.185 251 T CB 0.374 69.288 68.868 0.077 0.000 0.892 251 T HN 0.410 nan 8.240 nan 0.000 0.432 252 E N 0.004 120.297 120.200 0.155 0.000 2.314 252 E HA 0.589 4.940 4.350 0.001 0.000 0.262 252 E C 0.029 176.722 176.600 0.155 0.000 1.093 252 E CA -0.414 56.104 56.400 0.197 0.000 0.908 252 E CB 1.363 31.154 29.700 0.150 0.000 1.091 252 E HN 0.491 nan 8.360 nan 0.000 0.425 253 G N 0.198 109.028 108.800 0.051 0.000 2.328 253 G HA2 0.376 4.336 3.960 0.001 0.000 0.299 253 G HA3 0.376 4.336 3.960 0.001 0.000 0.299 253 G C -1.413 173.298 174.900 -0.315 0.000 1.435 253 G CA -0.678 44.331 45.100 -0.151 0.000 0.865 253 G HN 0.561 nan 8.290 nan 0.000 0.601 254 I N -2.879 117.345 120.570 -0.578 0.000 3.145 254 I HA 0.915 5.086 4.170 0.001 0.000 0.313 254 I C -0.908 174.760 176.117 -0.749 0.000 1.122 254 I CA -1.210 59.742 61.300 -0.580 0.000 0.987 254 I CB 2.618 40.311 38.000 -0.512 0.000 1.236 254 I HN 0.647 nan 8.210 nan 0.000 0.453 255 Q N 2.438 121.965 119.800 -0.456 0.000 2.275 255 Q HA 0.327 4.667 4.340 0.001 0.000 0.266 255 Q C -2.033 173.847 176.000 -0.200 0.000 1.002 255 Q CA -0.738 54.857 55.803 -0.347 0.000 0.761 255 Q CB 2.292 30.904 28.738 -0.209 0.000 1.255 255 Q HN 0.760 nan 8.270 nan 0.000 0.446 256 Y N 4.124 124.208 120.300 -0.360 0.000 2.359 256 Y HA 0.326 4.876 4.550 0.001 0.000 0.330 256 Y C -0.858 174.913 175.900 -0.215 0.000 1.143 256 Y CA -0.270 57.624 58.100 -0.342 0.000 1.318 256 Y CB 0.740 38.664 38.460 -0.893 0.000 1.234 256 Y HN 0.533 nan 8.280 nan 0.000 0.522 257 R N 5.805 125.890 120.500 -0.692 0.000 2.473 257 R HA 0.524 4.865 4.340 0.001 0.000 0.303 257 R C -1.359 174.476 176.300 -0.775 0.000 1.002 257 R CA -0.519 55.144 56.100 -0.729 0.000 0.884 257 R CB 1.061 31.172 30.300 -0.315 0.000 1.173 257 R HN 0.923 nan 8.270 nan 0.000 0.464 258 A N 3.372 125.641 122.820 -0.918 0.000 2.584 258 A HA 0.046 4.367 4.320 0.001 0.000 0.239 258 A C 1.199 178.722 177.584 -0.102 0.000 1.043 258 A CA 0.527 52.381 52.037 -0.304 0.000 0.756 258 A CB 0.205 19.127 19.000 -0.130 0.000 0.963 258 A HN 0.884 nan 8.150 nan 0.000 0.511 259 T N 1.413 116.015 114.554 0.079 0.000 2.653 259 T HA -0.156 4.195 4.350 0.001 0.000 0.268 259 T C 0.264 175.051 174.700 0.145 0.000 1.035 259 T CA 2.096 64.258 62.100 0.102 0.000 1.154 259 T CB -0.161 68.793 68.868 0.144 0.000 0.862 259 T HN 0.745 nan 8.240 nan 0.000 0.441 260 W N -1.267 119.986 121.300 -0.078 0.000 3.256 260 W HA 0.502 5.162 4.660 0.001 0.000 0.324 260 W C 0.365 176.732 176.519 -0.254 0.000 1.196 260 W CA -0.002 57.258 57.345 -0.142 0.000 1.206 260 W CB 1.531 30.939 29.460 -0.086 0.000 1.385 260 W HN 0.228 nan 8.180 nan 0.000 0.522 261 G N 1.567 109.748 108.800 -1.031 0.000 2.296 261 G HA2 0.212 4.172 3.960 0.001 0.000 0.188 261 G HA3 0.212 4.172 3.960 0.001 0.000 0.188 261 G C 0.904 175.040 174.900 -1.273 0.000 1.000 261 G CA 0.471 44.806 45.100 -1.274 0.000 0.672 261 G HN 2.120 nan 8.290 nan 0.000 0.483 262 G N -0.371 107.863 108.800 -0.944 0.000 2.157 262 G HA2 -0.207 3.754 3.960 0.001 0.000 0.248 262 G HA3 -0.207 3.754 3.960 0.001 0.000 0.248 262 G C 0.251 174.994 174.900 -0.262 0.000 0.979 262 G CA 0.800 45.497 45.100 -0.672 0.000 0.650 262 G HN 1.292 nan 8.290 nan 0.000 0.529 263 H N 0.430 119.435 119.070 -0.109 0.000 2.607 263 H HA 0.641 5.198 4.556 0.001 0.000 0.367 263 H C 0.799 176.035 175.328 -0.153 0.000 1.181 263 H CA 0.362 56.415 56.048 0.008 0.000 1.402 263 H CB 1.317 31.156 29.762 0.129 0.000 1.474 263 H HN 0.895 nan 8.280 nan 0.000 0.596 264 G N -0.810 108.036 108.800 0.075 0.000 2.702 264 G HA2 0.421 4.381 3.960 0.001 0.000 0.296 264 G HA3 0.421 4.381 3.960 0.001 0.000 0.296 264 G C -1.344 173.596 174.900 0.067 0.000 1.463 264 G CA -0.436 44.605 45.100 -0.099 0.000 0.890 264 G HN 0.629 nan 8.290 nan 0.000 0.534 265 S N -0.899 114.815 115.700 0.022 0.000 2.541 265 S HA 0.880 5.350 4.470 0.001 0.000 0.271 265 S C -0.087 174.370 174.600 -0.238 0.000 1.133 265 S CA 0.166 58.342 58.200 -0.040 0.000 0.876 265 S CB 1.680 64.960 63.200 0.133 0.000 1.105 265 S HN 1.763 nan 8.310 nan 0.000 0.470 266 G N 1.757 110.126 108.800 -0.718 0.000 2.605 266 G HA2 0.876 4.837 3.960 0.001 0.000 0.296 266 G HA3 0.876 4.837 3.960 0.001 0.000 0.296 266 G C -1.526 173.100 174.900 -0.456 0.000 1.304 266 G CA -0.821 43.863 45.100 -0.692 0.000 0.941 266 G HN 1.095 nan 8.290 nan 0.000 0.475 267 F N -1.864 117.872 119.950 -0.358 0.000 2.704 267 F HA 0.492 5.020 4.527 0.001 0.000 0.312 267 F C -1.497 174.163 175.800 -0.234 0.000 1.108 267 F CA -2.016 55.833 58.000 -0.252 0.000 1.005 267 F CB 0.498 39.450 39.000 -0.081 0.000 1.277 267 F HN 0.523 nan 8.300 nan 0.000 0.445 268 Y N 2.748 123.133 120.300 0.141 0.000 2.336 268 Y HA 0.629 5.179 4.550 0.001 0.000 0.331 268 Y C 0.454 176.463 175.900 0.182 0.000 1.211 268 Y CA -0.546 57.598 58.100 0.075 0.000 1.346 268 Y CB 0.970 39.468 38.460 0.065 0.000 1.271 268 Y HN 0.473 nan 8.280 nan 0.000 0.538 269 I N 1.305 122.059 120.570 0.306 0.000 2.509 269 I HA 0.455 4.626 4.170 0.001 0.000 0.293 269 I C 0.729 176.952 176.117 0.177 0.000 1.020 269 I CA -0.084 61.364 61.300 0.246 0.000 1.088 269 I CB 1.830 39.966 38.000 0.228 0.000 1.267 269 I HN 0.917 nan 8.210 nan 0.000 0.430 270 G N 4.641 113.529 108.800 0.147 0.000 3.079 270 G HA2 -0.258 3.703 3.960 0.001 0.000 0.214 270 G HA3 -0.258 3.703 3.960 0.001 0.000 0.214 270 G C 0.067 175.020 174.900 0.089 0.000 1.335 270 G CA 0.013 45.176 45.100 0.104 0.000 0.822 270 G HN 0.620 nan 8.290 nan 0.000 0.545 271 D N 2.725 123.174 120.400 0.082 0.000 2.380 271 D HA 0.543 5.184 4.640 0.001 0.000 0.230 271 D C -0.406 175.929 176.300 0.059 0.000 1.154 271 D CA -1.785 52.243 54.000 0.047 0.000 0.859 271 D CB 1.595 42.394 40.800 -0.001 0.000 1.045 271 D HN 0.190 nan 8.370 nan 0.000 0.495 272 P HA -0.081 nan 4.420 nan 0.000 0.229 272 P C 1.066 178.399 177.300 0.056 0.000 1.160 272 P CA 0.224 63.372 63.100 0.081 0.000 0.777 272 P CB 0.415 32.162 31.700 0.080 0.000 0.814 273 N N 0.361 119.080 118.700 0.031 0.000 1.870 273 N HA -0.256 4.484 4.740 0.001 0.000 0.142 273 N C 1.530 177.056 175.510 0.025 0.000 0.637 273 N CA 2.046 55.104 53.050 0.015 0.000 0.828 273 N CB -1.221 37.255 38.487 -0.019 0.000 0.846 273 N HN 0.035 nan 8.380 nan 0.000 1.221 274 L N -0.451 120.782 121.223 0.017 0.000 2.093 274 L HA 0.062 4.403 4.340 0.001 0.000 0.208 274 L C 2.040 178.950 176.870 0.067 0.000 1.085 274 L CA 1.189 56.057 54.840 0.047 0.000 0.755 274 L CB -0.762 41.325 42.059 0.047 0.000 0.904 274 L HN 0.390 nan 8.230 nan 0.000 0.435 275 L N -1.071 120.188 121.223 0.061 0.000 2.083 275 L HA -0.158 4.183 4.340 0.001 0.000 0.209 275 L C 2.277 179.160 176.870 0.022 0.000 1.083 275 L CA 1.566 56.423 54.840 0.028 0.000 0.752 275 L CB -0.843 41.238 42.059 0.037 0.000 0.899 275 L HN 0.336 nan 8.230 nan 0.000 0.433 276 L N -0.371 120.876 121.223 0.039 0.000 2.083 276 L HA -0.090 4.251 4.340 0.001 0.000 0.209 276 L C 2.356 179.250 176.870 0.040 0.000 1.083 276 L CA 1.995 56.856 54.840 0.034 0.000 0.752 276 L CB -0.810 41.272 42.059 0.037 0.000 0.899 276 L HN 0.260 nan 8.230 nan 0.000 0.433 277 A N -1.242 121.615 122.820 0.063 0.000 2.119 277 A HA 0.036 4.357 4.320 0.001 0.000 0.216 277 A C 2.112 179.790 177.584 0.157 0.000 1.152 277 A CA 1.309 53.403 52.037 0.095 0.000 0.708 277 A CB -0.529 18.536 19.000 0.107 0.000 0.805 277 A HN 0.499 nan 8.150 nan 0.000 0.460 278 I N -1.501 119.139 120.570 0.117 0.000 2.499 278 I HA -0.040 4.131 4.170 0.001 0.000 0.243 278 I C 2.046 178.185 176.117 0.038 0.000 1.085 278 I CA 0.785 62.133 61.300 0.081 0.000 1.422 278 I CB -0.088 37.846 38.000 -0.111 0.000 1.165 278 I HN 0.144 nan 8.210 nan 0.000 0.440 279 M N 0.397 119.983 119.600 -0.023 0.000 2.382 279 M HA 0.327 4.807 4.480 0.001 0.000 0.247 279 M C 0.818 177.073 176.300 -0.074 0.000 1.104 279 M CA 0.309 55.562 55.300 -0.079 0.000 1.030 279 M CB -0.341 32.158 32.600 -0.168 0.000 1.424 279 M HN 0.343 nan 8.290 nan 0.000 0.486 280 G N 1.775 110.558 108.800 -0.028 0.000 2.756 280 G HA2 -0.144 3.817 3.960 0.001 0.000 0.678 280 G HA3 -0.144 3.817 3.960 0.001 0.000 0.678 280 G C -2.360 172.532 174.900 -0.013 0.000 1.349 280 G CA -0.523 44.566 45.100 -0.019 0.000 0.847 280 G HN 0.105 nan 8.290 nan 0.000 0.548 281 P HA 0.006 nan 4.420 nan 0.000 0.222 281 P C 1.570 178.887 177.300 0.028 0.000 1.153 281 P CA 1.293 64.404 63.100 0.019 0.000 0.798 281 P CB 0.098 31.809 31.700 0.019 0.000 0.796 282 K N -0.136 120.269 120.400 0.008 0.000 2.001 282 K HA -0.037 4.283 4.320 0.001 0.000 0.208 282 K C 2.126 178.754 176.600 0.045 0.000 1.048 282 K CA 1.183 57.483 56.287 0.021 0.000 0.932 282 K CB -0.811 31.681 32.500 -0.014 0.000 0.715 282 K HN -0.022 nan 8.250 nan 0.000 0.437 283 V N 1.396 121.285 119.914 -0.042 0.000 2.343 283 V HA -0.228 3.892 4.120 0.001 0.000 0.247 283 V C 2.218 178.384 176.094 0.120 0.000 1.051 283 V CA 2.016 64.273 62.300 -0.071 0.000 1.036 283 V CB -0.616 30.986 31.823 -0.369 0.000 0.654 283 V HN 0.412 nan 8.190 nan 0.000 0.451 284 T N -0.376 114.224 114.554 0.077 0.000 2.720 284 T HA -0.263 4.088 4.350 0.001 0.000 0.268 284 T C 1.854 176.671 174.700 0.195 0.000 1.037 284 T CA 1.951 64.135 62.100 0.140 0.000 1.144 284 T CB -0.200 68.718 68.868 0.082 0.000 0.864 284 T HN 0.710 nan 8.240 nan 0.000 0.444 285 E N -0.007 120.286 120.200 0.155 0.000 2.051 285 E HA -0.202 4.148 4.350 0.001 0.000 0.192 285 E C 2.024 178.735 176.600 0.185 0.000 0.991 285 E CA 1.070 57.556 56.400 0.142 0.000 0.799 285 E CB -0.398 29.369 29.700 0.111 0.000 0.748 285 E HN 0.640 nan 8.360 nan 0.000 0.449 286 Y N -0.065 120.313 120.300 0.129 0.000 2.241 286 Y HA -0.250 4.301 4.550 0.001 0.000 0.286 286 Y C 1.905 177.951 175.900 0.243 0.000 1.166 286 Y CA 2.024 60.226 58.100 0.169 0.000 1.203 286 Y CB -0.234 38.345 38.460 0.198 0.000 0.977 286 Y HN 0.320 nan 8.280 nan 0.000 0.529 287 W N 0.453 121.816 121.300 0.105 0.000 2.658 287 W HA -0.072 4.589 4.660 0.001 0.000 0.263 287 W C 1.193 177.695 176.519 -0.030 0.000 1.274 287 W CA 1.634 59.009 57.345 0.049 0.000 1.343 287 W CB 0.200 29.736 29.460 0.127 0.000 1.106 287 W HN 0.292 nan 8.180 nan 0.000 0.615 288 T N -3.297 111.293 114.554 0.059 0.000 3.016 288 T HA 0.275 4.625 4.350 0.001 0.000 0.271 288 T C 0.217 174.891 174.700 -0.043 0.000 0.968 288 T CA -0.135 61.955 62.100 -0.017 0.000 0.891 288 T CB 0.778 69.693 68.868 0.078 0.000 1.149 288 T HN -0.066 nan 8.240 nan 0.000 0.524 289 Q N 0.054 119.828 119.800 -0.044 0.000 2.377 289 Q HA 0.555 4.896 4.340 0.001 0.000 0.279 289 Q C -0.353 175.614 176.000 -0.054 0.000 1.049 289 Q CA -0.451 55.332 55.803 -0.033 0.000 0.825 289 Q CB 2.388 31.132 28.738 0.010 0.000 1.401 289 Q HN 0.596 nan 8.270 nan 0.000 0.404 290 G N 1.671 110.443 108.800 -0.048 0.000 2.757 290 G HA2 -0.183 3.778 3.960 0.001 0.000 0.638 290 G HA3 -0.183 3.778 3.960 0.001 0.000 0.638 290 G C -2.318 172.538 174.900 -0.072 0.000 1.344 290 G CA -0.649 44.426 45.100 -0.041 0.000 0.855 290 G HN 0.475 nan 8.290 nan 0.000 0.537 291 P HA -0.148 nan 4.420 nan 0.000 0.216 291 P C 2.340 179.579 177.300 -0.102 0.000 1.167 291 P CA 3.439 66.505 63.100 -0.057 0.000 0.914 291 P CB -0.225 31.462 31.700 -0.022 0.000 0.793 292 A N -0.464 122.270 122.820 -0.142 0.000 1.933 292 A HA -0.117 4.203 4.320 0.001 0.000 0.218 292 A C 2.342 179.740 177.584 -0.310 0.000 1.175 292 A CA 2.282 54.183 52.037 -0.226 0.000 0.628 292 A CB -1.551 17.231 19.000 -0.363 0.000 0.814 292 A HN 0.230 nan 8.150 nan 0.000 0.444 293 A N 0.066 122.681 122.820 -0.341 0.000 1.929 293 A HA -0.097 4.223 4.320 0.001 0.000 0.216 293 A C 1.878 179.319 177.584 -0.238 0.000 1.176 293 A CA 1.336 53.175 52.037 -0.330 0.000 0.628 293 A CB -0.414 18.413 19.000 -0.289 0.000 0.816 293 A HN 0.643 nan 8.150 nan 0.000 0.444 294 E N 0.011 120.108 120.200 -0.171 0.000 2.152 294 E HA -0.163 4.187 4.350 0.001 0.000 0.192 294 E C 1.866 178.390 176.600 -0.126 0.000 0.983 294 E CA 0.973 57.295 56.400 -0.130 0.000 0.818 294 E CB -0.216 29.429 29.700 -0.092 0.000 0.758 294 E HN 0.633 nan 8.360 nan 0.000 0.467 295 K N 1.173 121.495 120.400 -0.130 0.000 2.057 295 K HA -0.119 4.201 4.320 0.001 0.000 0.207 295 K C 2.183 178.704 176.600 -0.133 0.000 1.049 295 K CA 1.156 57.375 56.287 -0.113 0.000 0.931 295 K CB -0.070 32.371 32.500 -0.098 0.000 0.714 295 K HN 0.083 nan 8.250 nan 0.000 0.440 296 A N 0.426 123.138 122.820 -0.180 0.000 1.929 296 A HA -0.087 4.233 4.320 0.001 0.000 0.216 296 A C 2.118 179.587 177.584 -0.191 0.000 1.176 296 A CA 1.729 53.645 52.037 -0.203 0.000 0.628 296 A CB -0.438 18.384 19.000 -0.296 0.000 0.816 296 A HN 0.309 nan 8.150 nan 0.000 0.444 297 S N -0.074 115.513 115.700 -0.188 0.000 2.383 297 S HA -0.193 4.277 4.470 0.001 0.000 0.229 297 S C 1.815 176.342 174.600 -0.122 0.000 1.030 297 S CA 1.648 59.756 58.200 -0.154 0.000 1.002 297 S CB -0.284 62.835 63.200 -0.135 0.000 0.829 297 S HN 0.715 nan 8.310 nan 0.000 0.467 298 E N 0.906 121.040 120.200 -0.109 0.000 2.031 298 E HA -0.092 4.258 4.350 0.001 0.000 0.193 298 E C 2.387 178.932 176.600 -0.092 0.000 0.994 298 E CA 0.863 57.210 56.400 -0.089 0.000 0.800 298 E CB -0.091 29.563 29.700 -0.076 0.000 0.752 298 E HN 0.404 nan 8.360 nan 0.000 0.447 299 R N 0.289 120.728 120.500 -0.102 0.000 2.148 299 R HA -0.039 4.301 4.340 0.001 0.000 0.227 299 R C 2.049 178.276 176.300 -0.122 0.000 1.103 299 R CA 0.752 56.791 56.100 -0.102 0.000 0.983 299 R CB -0.132 30.107 30.300 -0.101 0.000 0.874 299 R HN 0.208 nan 8.270 nan 0.000 0.451 300 L N -0.149 120.988 121.223 -0.144 0.000 2.592 300 L HA 0.239 4.579 4.340 0.001 0.000 0.227 300 L C 0.960 177.738 176.870 -0.153 0.000 1.127 300 L CA 0.139 54.870 54.840 -0.183 0.000 0.884 300 L CB 0.170 42.109 42.059 -0.200 0.000 1.065 300 L HN 0.337 nan 8.230 nan 0.000 0.457 301 G N 0.828 109.560 108.800 -0.113 0.000 2.249 301 G HA2 -0.302 3.658 3.960 0.001 0.000 0.273 301 G HA3 -0.302 3.658 3.960 0.001 0.000 0.273 301 G C 0.170 175.022 174.900 -0.080 0.000 1.036 301 G CA 0.668 45.717 45.100 -0.085 0.000 0.824 301 G HN 0.401 nan 8.290 nan 0.000 0.504 302 S N -2.000 113.646 115.700 -0.091 0.000 2.590 302 S HA 0.528 4.999 4.470 0.001 0.000 0.286 302 S C 1.090 175.640 174.600 -0.083 0.000 1.147 302 S CA 0.765 58.918 58.200 -0.078 0.000 0.963 302 S CB 0.686 63.835 63.200 -0.085 0.000 1.124 302 S HN 0.479 nan 8.310 nan 0.000 0.458 303 T N 3.442 117.959 114.554 -0.062 0.000 2.833 303 T HA -0.104 4.246 4.350 0.001 0.000 0.269 303 T C 1.569 176.235 174.700 -0.058 0.000 1.054 303 T CA 1.872 63.934 62.100 -0.064 0.000 1.135 303 T CB -0.258 68.587 68.868 -0.039 0.000 0.869 303 T HN 0.779 nan 8.240 nan 0.000 0.466 304 E N 0.894 121.082 120.200 -0.019 0.000 2.031 304 E HA -0.137 4.213 4.350 0.001 0.000 0.193 304 E C 2.458 179.043 176.600 -0.024 0.000 0.994 304 E CA 0.945 57.363 56.400 0.029 0.000 0.800 304 E CB 0.034 29.807 29.700 0.121 0.000 0.752 304 E HN 0.371 nan 8.360 nan 0.000 0.447 305 R N -0.591 119.872 120.500 -0.061 0.000 2.083 305 R HA -0.121 4.220 4.340 0.001 0.000 0.237 305 R C 2.451 178.564 176.300 -0.311 0.000 1.137 305 R CA 1.336 57.315 56.100 -0.201 0.000 0.951 305 R CB -0.432 29.787 30.300 -0.134 0.000 0.851 305 R HN 0.270 nan 8.270 nan 0.000 0.434 306 G N -0.687 107.960 108.800 -0.255 0.000 2.494 306 G HA2 -0.171 3.790 3.960 0.001 0.000 0.216 306 G HA3 -0.171 3.790 3.960 0.001 0.000 0.216 306 G C 1.181 175.826 174.900 -0.426 0.000 1.140 306 G CA 0.175 45.069 45.100 -0.343 0.000 0.801 306 G HN 0.285 nan 8.290 nan 0.000 0.536 307 Q N -1.418 118.214 119.800 -0.281 0.000 2.171 307 Q HA 0.165 4.505 4.340 0.001 0.000 0.250 307 Q C 1.649 177.590 176.000 -0.099 0.000 0.791 307 Q CA -0.038 55.632 55.803 -0.221 0.000 0.950 307 Q CB 0.877 29.527 28.738 -0.146 0.000 1.151 307 Q HN 0.390 nan 8.270 nan 0.000 0.480 308 Q N -0.142 119.623 119.800 -0.058 0.000 2.194 308 Q HA 0.191 4.532 4.340 0.001 0.000 0.214 308 Q C -0.652 175.404 176.000 0.093 0.000 0.838 308 Q CA -0.118 55.708 55.803 0.039 0.000 0.972 308 Q CB 1.106 29.879 28.738 0.059 0.000 1.131 308 Q HN 0.070 nan 8.270 nan 0.000 0.498 309 L N 1.733 122.981 121.223 0.041 0.000 2.290 309 L HA 0.308 4.648 4.340 0.001 0.000 0.284 309 L C -0.426 176.640 176.870 0.326 0.000 1.078 309 L CA 0.552 55.450 54.840 0.097 0.000 0.815 309 L CB 0.967 42.900 42.059 -0.210 0.000 1.162 309 L HN 0.055 nan 8.230 nan 0.000 0.435 310 M N 3.988 123.784 119.600 0.328 0.000 2.204 310 M HA 0.459 4.940 4.480 0.001 0.000 0.293 310 M C 0.387 176.857 176.300 0.284 0.000 0.994 310 M CA -0.734 54.756 55.300 0.317 0.000 0.925 310 M CB 1.261 34.033 32.600 0.287 0.000 1.577 310 M HN 0.632 nan 8.290 nan 0.000 0.439 311 A N 2.352 125.264 122.820 0.153 0.000 2.667 311 A HA -0.199 4.121 4.320 0.001 0.000 0.298 311 A C 0.161 177.806 177.584 0.101 0.000 1.483 311 A CA 0.858 52.954 52.037 0.098 0.000 0.738 311 A CB -1.792 17.330 19.000 0.203 0.000 1.067 311 A HN 0.893 nan 8.150 nan 0.000 0.451 312 Q N 0.210 120.077 119.800 0.112 0.000 2.332 312 Q HA 0.446 4.786 4.340 0.001 0.000 0.263 312 Q C 0.249 176.287 176.000 0.064 0.000 0.979 312 Q CA 0.242 56.118 55.803 0.123 0.000 0.885 312 Q CB 0.368 29.228 28.738 0.203 0.000 1.218 312 Q HN 1.018 nan 8.270 nan 0.000 0.405 313 H N 2.388 121.494 119.070 0.060 0.000 2.621 313 H HA 0.744 5.300 4.556 0.001 0.000 0.360 313 H C -1.003 174.334 175.328 0.015 0.000 1.163 313 H CA -1.095 54.944 56.048 -0.015 0.000 1.194 313 H CB 1.489 31.181 29.762 -0.116 0.000 1.649 313 H HN 0.645 nan 8.280 nan 0.000 0.532 314 M N 1.494 121.107 119.600 0.022 0.000 2.520 314 M HA 0.468 4.949 4.480 0.001 0.000 0.280 314 M C -1.783 174.414 176.300 -0.172 0.000 1.232 314 M CA -0.239 54.963 55.300 -0.164 0.000 0.892 314 M CB 2.614 34.927 32.600 -0.479 0.000 1.728 314 M HN 0.849 nan 8.290 nan 0.000 0.475 315 T N 4.021 118.582 114.554 0.012 0.000 2.879 315 T HA 0.556 4.907 4.350 0.001 0.000 0.290 315 T C -0.898 173.931 174.700 0.215 0.000 0.993 315 T CA -0.514 61.666 62.100 0.134 0.000 0.975 315 T CB 1.158 70.182 68.868 0.260 0.000 0.981 315 T HN 0.416 nan 8.240 nan 0.000 0.439 316 I N 3.803 124.539 120.570 0.275 0.000 2.301 316 I HA 0.272 4.442 4.170 0.001 0.000 0.292 316 I C 0.343 176.752 176.117 0.486 0.000 1.046 316 I CA -1.079 60.409 61.300 0.313 0.000 1.282 316 I CB -0.174 38.009 38.000 0.306 0.000 1.409 316 I HN 0.650 nan 8.210 nan 0.000 0.484 317 F N 10.335 130.611 119.950 0.544 0.000 2.629 317 F HA 0.063 4.590 4.527 0.001 0.000 0.377 317 F C -1.150 174.898 175.800 0.413 0.000 1.101 317 F CA -0.477 57.738 58.000 0.359 0.000 1.301 317 F CB 0.647 39.725 39.000 0.129 0.000 1.062 317 F HN 0.405 nan 8.300 nan 0.000 0.583 318 P HA -0.023 nan 4.420 nan 0.000 0.217 318 P C 0.407 177.635 177.300 -0.121 0.000 1.153 318 P CA 1.454 64.014 63.100 -0.900 0.000 0.843 318 P CB 0.183 31.132 31.700 -1.252 0.000 0.794 319 T N -4.354 110.230 114.554 0.050 0.000 3.337 319 T HA 0.238 4.588 4.350 0.001 0.000 0.299 319 T C 0.114 174.886 174.700 0.120 0.000 0.998 319 T CA -0.480 61.771 62.100 0.252 0.000 0.948 319 T CB -1.460 67.544 68.868 0.226 0.000 1.170 319 T HN 0.048 nan 8.240 nan 0.000 0.508 320 C N 2.227 121.633 119.300 0.177 0.000 2.295 320 C HA 0.837 5.298 4.460 0.001 0.000 0.331 320 C C -0.264 174.822 174.990 0.160 0.000 1.280 320 C CA 0.018 59.120 59.018 0.141 0.000 1.746 320 C CB -0.285 27.679 27.740 0.374 0.000 2.328 320 C HN 0.602 nan 8.230 nan 0.000 0.521 321 S N 4.108 119.798 115.700 -0.017 0.000 2.546 321 S HA 0.938 5.408 4.470 0.001 0.000 0.274 321 S C -1.096 173.545 174.600 0.067 0.000 1.121 321 S CA -0.411 57.764 58.200 -0.043 0.000 0.887 321 S CB 1.490 64.633 63.200 -0.096 0.000 1.094 321 S HN 0.949 nan 8.310 nan 0.000 0.474 322 F N -0.798 119.268 119.950 0.193 0.000 2.741 322 F HA 0.672 5.199 4.527 0.001 0.000 0.311 322 F C -2.093 173.848 175.800 0.235 0.000 1.149 322 F CA -1.369 56.714 58.000 0.140 0.000 0.930 322 F CB 0.927 39.954 39.000 0.044 0.000 1.312 322 F HN 0.332 nan 8.300 nan 0.000 0.450 323 L N 2.114 123.516 121.223 0.299 0.000 2.457 323 L HA 0.446 4.787 4.340 0.001 0.000 0.252 323 L C -2.718 174.210 176.870 0.095 0.000 1.132 323 L CA -1.757 53.149 54.840 0.110 0.000 0.938 323 L CB 1.282 43.251 42.059 -0.150 0.000 1.246 323 L HN 0.264 nan 8.230 nan 0.000 0.476 324 P HA 0.070 nan 4.420 nan 0.000 0.261 324 P C 0.916 178.143 177.300 -0.121 0.000 1.183 324 P CA 1.010 64.237 63.100 0.211 0.000 0.761 324 P CB 1.067 33.027 31.700 0.434 0.000 0.785 325 G N 2.890 111.276 108.800 -0.690 0.000 3.349 325 G HA2 -0.291 3.670 3.960 0.001 0.000 0.202 325 G HA3 -0.291 3.670 3.960 0.001 0.000 0.202 325 G C 0.979 175.503 174.900 -0.627 0.000 1.588 325 G CA 0.182 44.370 45.100 -1.520 0.000 1.198 325 G HN 0.442 nan 8.290 nan 0.000 0.588 326 I N 1.306 121.678 120.570 -0.329 0.000 2.315 326 I HA 0.071 4.241 4.170 0.001 0.000 0.248 326 I C 1.479 177.624 176.117 0.047 0.000 1.117 326 I CA 1.558 62.782 61.300 -0.126 0.000 1.404 326 I CB -0.251 37.603 38.000 -0.242 0.000 1.071 326 I HN 0.444 nan 8.210 nan 0.000 0.419 327 N N -0.053 118.622 118.700 -0.042 0.000 2.782 327 N HA -0.167 4.574 4.740 0.001 0.000 0.251 327 N C 0.290 175.777 175.510 -0.038 0.000 1.101 327 N CA 1.139 54.164 53.050 -0.041 0.000 0.764 327 N CB -1.850 36.542 38.487 -0.159 0.000 1.122 327 N HN 0.323 nan 8.380 nan 0.000 0.561 328 T N 0.148 114.690 114.554 -0.020 0.000 2.913 328 T HA 0.611 4.962 4.350 0.001 0.000 0.297 328 T C 0.240 174.904 174.700 -0.060 0.000 1.029 328 T CA -0.267 61.815 62.100 -0.030 0.000 1.104 328 T CB 0.575 69.482 68.868 0.065 0.000 0.964 328 T HN 0.289 nan 8.240 nan 0.000 0.532 329 I N 4.306 124.722 120.570 -0.257 0.000 2.894 329 I HA 0.755 4.925 4.170 0.001 0.000 0.302 329 I C -1.381 174.469 176.117 -0.445 0.000 1.188 329 I CA -0.910 60.210 61.300 -0.300 0.000 1.014 329 I CB 1.596 39.325 38.000 -0.450 0.000 1.242 329 I HN 0.787 nan 8.210 nan 0.000 0.430 330 R N 5.163 125.439 120.500 -0.374 0.000 2.690 330 R HA 0.749 5.090 4.340 0.001 0.000 0.269 330 R C -2.215 173.774 176.300 -0.518 0.000 1.037 330 R CA -0.754 55.102 56.100 -0.406 0.000 0.877 330 R CB 1.187 31.147 30.300 -0.566 0.000 1.255 330 R HN 0.653 nan 8.270 nan 0.000 0.467 331 A N 0.981 123.538 122.820 -0.438 0.000 2.324 331 A HA 0.733 5.054 4.320 0.001 0.000 0.330 331 A C -1.402 175.735 177.584 -0.744 0.000 1.165 331 A CA -0.813 50.889 52.037 -0.559 0.000 0.813 331 A CB 0.545 19.293 19.000 -0.420 0.000 1.197 331 A HN 0.557 nan 8.150 nan 0.000 0.484 332 W N 1.651 122.733 121.300 -0.364 0.000 2.361 332 W HA 0.527 5.187 4.660 0.001 0.000 0.309 332 W C -0.217 176.034 176.519 -0.447 0.000 1.122 332 W CA -0.255 56.886 57.345 -0.339 0.000 1.208 332 W CB 0.856 30.244 29.460 -0.120 0.000 1.246 332 W HN 0.544 nan 8.180 nan 0.000 0.490 333 H N 3.596 122.627 119.070 -0.065 0.000 2.511 333 H HA 0.295 4.851 4.556 0.001 0.000 0.328 333 H C -2.134 173.052 175.328 -0.237 0.000 1.044 333 H CA -2.489 53.389 56.048 -0.283 0.000 1.212 333 H CB 1.263 30.717 29.762 -0.513 0.000 1.428 333 H HN 0.080 nan 8.280 nan 0.000 0.483 334 P HA 0.168 nan 4.420 nan 0.000 0.274 334 P C 0.088 177.348 177.300 -0.067 0.000 1.231 334 P CA -0.522 62.517 63.100 -0.102 0.000 0.790 334 P CB 1.324 32.850 31.700 -0.290 0.000 0.951 335 R N 1.481 121.972 120.500 -0.016 0.000 2.638 335 R HA 0.461 4.801 4.340 0.001 0.000 0.269 335 R C 0.525 176.719 176.300 -0.177 0.000 1.393 335 R CA -0.160 55.894 56.100 -0.077 0.000 1.531 335 R CB 0.185 30.448 30.300 -0.062 0.000 1.327 335 R HN 0.961 nan 8.270 nan 0.000 0.709 336 G N 1.911 110.437 108.800 -0.456 0.000 2.757 336 G HA2 -0.209 3.751 3.960 0.001 0.000 0.638 336 G HA3 -0.209 3.751 3.960 0.001 0.000 0.638 336 G C -1.962 172.471 174.900 -0.777 0.000 1.344 336 G CA -0.541 43.946 45.100 -1.021 0.000 0.855 336 G HN 0.087 nan 8.290 nan 0.000 0.537 337 P HA -0.002 nan 4.420 nan 0.000 0.223 337 P C 0.869 178.163 177.300 -0.010 0.000 1.151 337 P CA 1.146 64.187 63.100 -0.098 0.000 0.787 337 P CB 0.075 31.765 31.700 -0.016 0.000 0.788 338 N N -0.281 118.391 118.700 -0.046 0.000 2.203 338 N HA 0.082 4.822 4.740 0.001 0.000 0.207 338 N C 0.234 175.761 175.510 0.030 0.000 1.130 338 N CA 0.233 53.293 53.050 0.016 0.000 0.861 338 N CB 1.282 39.775 38.487 0.011 0.000 1.005 338 N HN 0.373 nan 8.380 nan 0.000 0.507 339 E N 0.900 121.110 120.200 0.017 0.000 2.392 339 E HA 0.443 4.793 4.350 0.001 0.000 0.279 339 E C -1.448 175.183 176.600 0.051 0.000 0.964 339 E CA -0.680 55.743 56.400 0.038 0.000 0.777 339 E CB 2.071 31.780 29.700 0.016 0.000 1.249 339 E HN 0.082 nan 8.360 nan 0.000 0.449 340 I N -1.251 119.358 120.570 0.065 0.000 3.074 340 I HA 0.612 4.783 4.170 0.001 0.000 0.310 340 I C -0.919 175.234 176.117 0.059 0.000 1.153 340 I CA -0.947 60.393 61.300 0.067 0.000 0.993 340 I CB 2.290 40.344 38.000 0.090 0.000 1.237 340 I HN 0.420 nan 8.210 nan 0.000 0.443 341 E N 2.019 122.257 120.200 0.063 0.000 2.202 341 E HA 0.594 4.945 4.350 0.001 0.000 0.272 341 E C -1.328 175.314 176.600 0.070 0.000 0.951 341 E CA -1.000 55.464 56.400 0.106 0.000 0.813 341 E CB 2.913 32.764 29.700 0.251 0.000 1.151 341 E HN 0.426 nan 8.360 nan 0.000 0.398 342 V N 2.602 122.478 119.914 -0.063 0.000 2.384 342 V HA 0.249 4.369 4.120 0.001 0.000 0.287 342 V C -1.132 175.034 176.094 0.120 0.000 1.020 342 V CA -0.819 61.360 62.300 -0.202 0.000 0.850 342 V CB 0.588 31.871 31.823 -0.900 0.000 0.987 342 V HN 0.625 nan 8.190 nan 0.000 0.436 343 W N 3.785 124.957 121.300 -0.213 0.000 2.299 343 W HA 0.783 5.444 4.660 0.001 0.000 0.319 343 W C 0.166 176.705 176.519 0.032 0.000 1.008 343 W CA -0.918 56.430 57.345 0.005 0.000 1.384 343 W CB 1.437 30.941 29.460 0.073 0.000 1.220 343 W HN 0.655 nan 8.180 nan 0.000 0.402 344 A N 4.574 127.594 122.820 0.334 0.000 2.340 344 A HA 0.985 5.305 4.320 0.001 0.000 0.331 344 A C -1.176 176.630 177.584 0.370 0.000 1.140 344 A CA -0.467 51.725 52.037 0.258 0.000 0.801 344 A CB 1.217 20.410 19.000 0.323 0.000 1.234 344 A HN 0.568 nan 8.150 nan 0.000 0.469 345 F N -1.364 118.643 119.950 0.096 0.000 2.789 345 F HA 0.814 5.341 4.527 0.001 0.000 0.319 345 F C -0.516 175.317 175.800 0.056 0.000 1.168 345 F CA -0.804 57.237 58.000 0.068 0.000 0.934 345 F CB 1.308 40.332 39.000 0.039 0.000 1.375 345 F HN 0.361 nan 8.300 nan 0.000 0.480 346 T N 1.994 116.650 114.554 0.169 0.000 2.807 346 T HA 0.606 4.957 4.350 0.001 0.000 0.279 346 T C -0.827 173.905 174.700 0.054 0.000 0.993 346 T CA -0.623 61.495 62.100 0.031 0.000 0.970 346 T CB 1.484 70.399 68.868 0.078 0.000 0.950 346 T HN 0.824 nan 8.240 nan 0.000 0.441 347 V N 2.011 121.881 119.914 -0.072 0.000 2.547 347 V HA 0.964 5.085 4.120 0.001 0.000 0.299 347 V C -0.044 175.917 176.094 -0.222 0.000 1.040 347 V CA -0.899 61.340 62.300 -0.101 0.000 0.913 347 V CB 1.093 32.877 31.823 -0.066 0.000 0.992 347 V HN 0.740 nan 8.190 nan 0.000 0.449 348 V N -0.188 119.594 119.914 -0.221 0.000 2.962 348 V HA 0.627 4.747 4.120 0.001 0.000 0.313 348 V C -0.488 175.514 176.094 -0.153 0.000 1.099 348 V CA -0.786 61.335 62.300 -0.299 0.000 0.971 348 V CB 1.784 33.444 31.823 -0.272 0.000 1.028 348 V HN 0.826 nan 8.190 nan 0.000 0.430 349 D N 2.133 122.480 120.400 -0.089 0.000 2.520 349 D HA 0.223 4.863 4.640 0.001 0.000 0.243 349 D C 1.293 177.589 176.300 -0.005 0.000 1.160 349 D CA 1.026 55.037 54.000 0.017 0.000 0.877 349 D CB 1.676 42.567 40.800 0.152 0.000 1.150 349 D HN 0.949 nan 8.370 nan 0.000 0.494 350 A N 3.749 126.566 122.820 -0.004 0.000 1.948 350 A HA -0.246 4.074 4.320 0.001 0.000 0.220 350 A C 1.510 179.099 177.584 0.007 0.000 1.177 350 A CA 1.864 53.896 52.037 -0.009 0.000 0.636 350 A CB -0.198 18.800 19.000 -0.002 0.000 0.815 350 A HN 0.632 nan 8.150 nan 0.000 0.449 351 D N -0.342 120.076 120.400 0.030 0.000 2.340 351 D HA 0.388 5.028 4.640 0.001 0.000 0.220 351 D C 0.739 177.080 176.300 0.068 0.000 1.039 351 D CA 0.379 54.404 54.000 0.041 0.000 0.866 351 D CB -0.646 40.178 40.800 0.040 0.000 0.913 351 D HN 0.442 nan 8.370 nan 0.000 0.523 352 A N 1.281 124.149 122.820 0.080 0.000 2.555 352 A HA 0.326 4.646 4.320 0.001 0.000 0.233 352 A C -2.043 175.561 177.584 0.032 0.000 1.060 352 A CA -0.810 51.275 52.037 0.080 0.000 0.759 352 A CB -0.350 18.623 19.000 -0.044 0.000 0.995 352 A HN 0.094 nan 8.150 nan 0.000 0.506 353 P HA 0.033 nan 4.420 nan 0.000 0.267 353 P C 0.616 177.915 177.300 -0.001 0.000 1.201 353 P CA -0.118 62.997 63.100 0.026 0.000 0.775 353 P CB 0.441 32.165 31.700 0.039 0.000 0.854 354 E N 1.606 121.807 120.200 0.003 0.000 2.209 354 E HA -0.204 4.147 4.350 0.001 0.000 0.196 354 E C 1.305 177.903 176.600 -0.005 0.000 0.993 354 E CA 1.517 57.915 56.400 -0.002 0.000 0.819 354 E CB -0.219 29.482 29.700 0.001 0.000 0.745 354 E HN 0.538 nan 8.360 nan 0.000 0.477 355 E N -0.352 119.846 120.200 -0.004 0.000 2.285 355 E HA -0.072 4.278 4.350 0.001 0.000 0.194 355 E C 1.724 178.312 176.600 -0.020 0.000 0.997 355 E CA 0.474 56.870 56.400 -0.007 0.000 0.845 355 E CB -0.072 29.628 29.700 -0.000 0.000 0.782 355 E HN 0.086 nan 8.360 nan 0.000 0.491 356 M N 0.539 120.115 119.600 -0.039 0.000 2.248 356 M HA 0.021 4.501 4.480 0.001 0.000 0.265 356 M C 1.369 177.674 176.300 0.007 0.000 1.079 356 M CA 1.574 56.826 55.300 -0.080 0.000 1.150 356 M CB 0.164 32.623 32.600 -0.236 0.000 1.366 356 M HN -0.182 nan 8.290 nan 0.000 0.433 357 K N -0.268 120.134 120.400 0.003 0.000 2.063 357 K HA -0.233 4.087 4.320 0.001 0.000 0.208 357 K C 1.961 178.595 176.600 0.058 0.000 1.048 357 K CA 1.798 58.106 56.287 0.035 0.000 0.928 357 K CB -0.307 32.189 32.500 -0.006 0.000 0.713 357 K HN 0.361 nan 8.250 nan 0.000 0.442 358 E N 1.490 121.705 120.200 0.024 0.000 2.110 358 E HA -0.223 4.127 4.350 0.001 0.000 0.193 358 E C 1.830 178.439 176.600 0.015 0.000 0.988 358 E CA 1.517 57.927 56.400 0.018 0.000 0.804 358 E CB 0.015 29.717 29.700 0.003 0.000 0.745 358 E HN 0.229 nan 8.360 nan 0.000 0.458 359 E N -0.995 119.202 120.200 -0.006 0.000 2.106 359 E HA -0.157 4.194 4.350 0.001 0.000 0.192 359 E C 1.675 178.232 176.600 -0.073 0.000 0.984 359 E CA 1.161 57.529 56.400 -0.054 0.000 0.806 359 E CB -0.442 29.196 29.700 -0.103 0.000 0.750 359 E HN 0.472 nan 8.360 nan 0.000 0.458 360 Y N 0.313 120.579 120.300 -0.056 0.000 2.181 360 Y HA -0.158 4.392 4.550 0.001 0.000 0.288 360 Y C 2.583 178.471 175.900 -0.020 0.000 1.146 360 Y CA 1.886 59.958 58.100 -0.047 0.000 1.164 360 Y CB -0.075 38.347 38.460 -0.064 0.000 0.982 360 Y HN -0.007 nan 8.280 nan 0.000 0.515 361 R N 0.229 120.814 120.500 0.142 0.000 2.080 361 R HA -0.242 4.099 4.340 0.001 0.000 0.236 361 R C 2.157 178.492 176.300 0.058 0.000 1.137 361 R CA 2.186 58.338 56.100 0.087 0.000 0.943 361 R CB -0.230 30.103 30.300 0.055 0.000 0.846 361 R HN 0.445 nan 8.270 nan 0.000 0.431 362 Q N -0.596 119.223 119.800 0.031 0.000 2.016 362 Q HA -0.154 4.187 4.340 0.001 0.000 0.200 362 Q C 2.229 178.237 176.000 0.014 0.000 0.978 362 Q CA 1.054 56.865 55.803 0.013 0.000 0.833 362 Q CB 0.013 28.750 28.738 -0.003 0.000 0.895 362 Q HN 0.370 nan 8.270 nan 0.000 0.427 363 Q N -0.234 119.565 119.800 -0.002 0.000 2.167 363 Q HA -0.101 4.239 4.340 0.001 0.000 0.202 363 Q C 2.023 178.051 176.000 0.047 0.000 0.970 363 Q CA 1.298 57.098 55.803 -0.004 0.000 0.855 363 Q CB -0.456 28.239 28.738 -0.071 0.000 0.911 363 Q HN 0.293 nan 8.270 nan 0.000 0.438 364 T N 1.515 116.115 114.554 0.076 0.000 2.857 364 T HA -0.024 4.326 4.350 0.001 0.000 0.266 364 T C 1.648 176.429 174.700 0.135 0.000 1.048 364 T CA 0.692 62.877 62.100 0.141 0.000 1.139 364 T CB -0.060 68.904 68.868 0.160 0.000 0.874 364 T HN 0.377 nan 8.240 nan 0.000 0.455 365 L N -0.464 120.807 121.223 0.080 0.000 2.418 365 L HA 0.308 4.648 4.340 0.001 0.000 0.218 365 L C 2.382 179.259 176.870 0.012 0.000 1.125 365 L CA 1.093 55.959 54.840 0.044 0.000 0.835 365 L CB -0.574 41.501 42.059 0.026 0.000 0.953 365 L HN 0.128 nan 8.230 nan 0.000 0.454 366 R N 0.529 121.041 120.500 0.021 0.000 2.148 366 R HA -0.076 4.264 4.340 0.001 0.000 0.223 366 R C 1.960 178.263 176.300 0.006 0.000 1.088 366 R CA 1.803 57.906 56.100 0.004 0.000 0.985 366 R CB 0.080 30.388 30.300 0.012 0.000 0.880 366 R HN 0.719 nan 8.270 nan 0.000 0.451 367 T N -3.340 111.234 114.554 0.033 0.000 3.238 367 T HA 0.147 4.497 4.350 0.001 0.000 0.242 367 T C 0.606 175.157 174.700 -0.249 0.000 0.980 367 T CA -0.206 61.875 62.100 -0.031 0.000 1.235 367 T CB -0.062 68.826 68.868 0.033 0.000 1.069 367 T HN -0.003 nan 8.240 nan 0.000 0.407 368 F N 3.624 123.625 119.950 0.084 0.000 2.461 368 F HA 0.665 5.193 4.527 0.001 0.000 0.321 368 F C 0.592 176.472 175.800 0.134 0.000 1.203 368 F CA -0.714 57.373 58.000 0.144 0.000 1.238 368 F CB 0.478 39.573 39.000 0.159 0.000 1.528 368 F HN 0.426 nan 8.300 nan 0.000 0.554 369 S N -0.651 115.097 115.700 0.081 0.000 2.776 369 S HA 0.768 5.239 4.470 0.001 0.000 0.292 369 S C 0.788 175.105 174.600 -0.472 0.000 1.187 369 S CA -0.358 57.743 58.200 -0.166 0.000 0.834 369 S CB 1.251 64.365 63.200 -0.144 0.000 1.199 369 S HN 0.189 nan 8.310 nan 0.000 0.514 370 A N 0.483 122.668 122.820 -1.058 0.000 1.940 370 A HA 0.202 4.523 4.320 0.001 0.000 0.219 370 A C 1.910 179.230 177.584 -0.441 0.000 1.176 370 A CA 1.894 53.291 52.037 -1.068 0.000 0.631 370 A CB -1.576 16.624 19.000 -1.333 0.000 0.814 370 A HN 1.365 nan 8.150 nan 0.000 0.446 371 G N -0.804 107.801 108.800 -0.324 0.000 2.939 371 G HA2 0.382 4.343 3.960 0.001 0.000 0.210 371 G HA3 0.382 4.343 3.960 0.001 0.000 0.210 371 G C 0.818 175.630 174.900 -0.147 0.000 1.160 371 G CA 0.501 45.487 45.100 -0.189 0.000 0.770 371 G HN 0.772 nan 8.290 nan 0.000 0.543 372 G N 0.227 108.935 108.800 -0.153 0.000 2.474 372 G HA2 0.260 4.220 3.960 0.001 0.000 0.233 372 G HA3 0.260 4.220 3.960 0.001 0.000 0.233 372 G C 1.323 176.147 174.900 -0.125 0.000 1.278 372 G CA 0.321 45.353 45.100 -0.113 0.000 0.861 372 G HN 0.643 nan 8.290 nan 0.000 0.567 373 V N -0.159 119.682 119.914 -0.120 0.000 2.970 373 V HA 0.036 4.156 4.120 0.001 0.000 0.260 373 V C 1.883 177.772 176.094 -0.341 0.000 1.100 373 V CA 1.302 63.482 62.300 -0.199 0.000 1.122 373 V CB -0.884 30.812 31.823 -0.211 0.000 0.721 373 V HN 0.524 nan 8.190 nan 0.000 0.483 374 F N 0.961 120.660 119.950 -0.418 0.000 2.222 374 F HA 0.237 4.765 4.527 0.001 0.000 0.285 374 F C 2.566 178.193 175.800 -0.289 0.000 1.068 374 F CA 1.588 59.246 58.000 -0.571 0.000 1.265 374 F CB -0.428 37.787 39.000 -1.308 0.000 1.087 374 F HN 0.076 nan 8.300 nan 0.000 0.511 375 E N 0.100 120.228 120.200 -0.120 0.000 2.152 375 E HA -0.212 4.139 4.350 0.001 0.000 0.192 375 E C 2.036 178.672 176.600 0.060 0.000 0.983 375 E CA 0.758 57.209 56.400 0.085 0.000 0.818 375 E CB -0.056 29.787 29.700 0.238 0.000 0.758 375 E HN 0.360 nan 8.360 nan 0.000 0.467 376 Q N 0.186 119.971 119.800 -0.026 0.000 2.167 376 Q HA -0.302 4.039 4.340 0.001 0.000 0.218 376 Q C 1.490 177.470 176.000 -0.033 0.000 1.033 376 Q CA 2.330 58.106 55.803 -0.045 0.000 0.918 376 Q CB -0.148 28.543 28.738 -0.079 0.000 1.019 376 Q HN 0.360 nan 8.270 nan 0.000 0.417 377 D N -0.648 119.735 120.400 -0.029 0.000 2.249 377 D HA -0.070 4.570 4.640 0.001 0.000 0.205 377 D C 1.299 177.509 176.300 -0.151 0.000 0.962 377 D CA 0.658 54.617 54.000 -0.068 0.000 0.860 377 D CB -0.196 40.573 40.800 -0.051 0.000 0.955 377 D HN 0.260 nan 8.370 nan 0.000 0.505 378 D N 0.575 120.872 120.400 -0.171 0.000 2.097 378 D HA -0.098 4.542 4.640 0.001 0.000 0.195 378 D C 2.159 178.005 176.300 -0.757 0.000 0.989 378 D CA 1.241 54.875 54.000 -0.609 0.000 0.827 378 D CB -0.393 39.991 40.800 -0.694 0.000 0.966 378 D HN 0.242 nan 8.370 nan 0.000 0.456 379 G N 0.921 109.533 108.800 -0.313 0.000 2.450 379 G HA2 -0.303 3.658 3.960 0.001 0.000 0.220 379 G HA3 -0.303 3.658 3.960 0.001 0.000 0.220 379 G C 1.590 176.482 174.900 -0.012 0.000 1.130 379 G CA 1.079 46.162 45.100 -0.028 0.000 0.760 379 G HN 0.272 nan 8.290 nan 0.000 0.557 380 E N 0.921 121.077 120.200 -0.073 0.000 2.072 380 E HA -0.038 4.313 4.350 0.001 0.000 0.190 380 E C 2.162 178.716 176.600 -0.076 0.000 0.982 380 E CA 1.453 57.821 56.400 -0.053 0.000 0.803 380 E CB -0.507 29.155 29.700 -0.063 0.000 0.755 380 E HN 0.595 nan 8.360 nan 0.000 0.453 381 N N -0.776 117.832 118.700 -0.155 0.000 2.062 381 N HA -0.134 4.607 4.740 0.001 0.000 0.191 381 N C 1.360 176.834 175.510 -0.060 0.000 1.042 381 N CA 1.149 54.112 53.050 -0.145 0.000 0.845 381 N CB -0.262 38.098 38.487 -0.212 0.000 1.024 381 N HN 0.244 nan 8.380 nan 0.000 0.424 382 W N 1.175 122.375 121.300 -0.167 0.000 2.350 382 W HA -0.048 4.612 4.660 0.001 0.000 0.289 382 W C 2.065 178.470 176.519 -0.191 0.000 1.215 382 W CA 0.240 57.432 57.345 -0.254 0.000 1.236 382 W CB -1.199 28.175 29.460 -0.142 0.000 1.130 382 W HN -0.062 nan 8.180 nan 0.000 0.541 383 V N 0.389 120.380 119.914 0.128 0.000 2.427 383 V HA -0.215 3.905 4.120 0.001 0.000 0.248 383 V C 2.368 178.472 176.094 0.017 0.000 1.051 383 V CA 1.770 64.118 62.300 0.079 0.000 1.048 383 V CB -0.379 31.494 31.823 0.083 0.000 0.666 383 V HN 0.004 nan 8.190 nan 0.000 0.456 384 E N -0.172 120.017 120.200 -0.018 0.000 2.107 384 E HA -0.112 4.239 4.350 0.001 0.000 0.191 384 E C 2.156 178.714 176.600 -0.071 0.000 0.982 384 E CA 1.091 57.467 56.400 -0.040 0.000 0.809 384 E CB -0.157 29.511 29.700 -0.052 0.000 0.756 384 E HN 0.569 nan 8.360 nan 0.000 0.459 385 I N 0.932 121.415 120.570 -0.145 0.000 2.127 385 I HA -0.326 3.845 4.170 0.001 0.000 0.241 385 I C 2.699 178.747 176.117 -0.115 0.000 1.075 385 I CA 1.280 62.442 61.300 -0.230 0.000 1.334 385 I CB -0.219 37.427 38.000 -0.589 0.000 1.040 385 I HN 0.070 nan 8.210 nan 0.000 0.405 386 Q N 0.586 120.342 119.800 -0.073 0.000 2.084 386 Q HA -0.274 4.067 4.340 0.001 0.000 0.202 386 Q C 2.120 178.148 176.000 0.045 0.000 0.978 386 Q CA 1.707 57.537 55.803 0.045 0.000 0.844 386 Q CB -0.196 28.591 28.738 0.083 0.000 0.898 386 Q HN 0.312 nan 8.270 nan 0.000 0.426 387 Q N -0.699 119.116 119.800 0.025 0.000 2.124 387 Q HA -0.089 4.251 4.340 0.001 0.000 0.202 387 Q C 1.870 177.887 176.000 0.028 0.000 0.977 387 Q CA 1.664 57.483 55.803 0.028 0.000 0.850 387 Q CB -0.355 28.394 28.738 0.019 0.000 0.901 387 Q HN 0.335 nan 8.270 nan 0.000 0.429 388 V N 0.347 120.273 119.914 0.020 0.000 2.490 388 V HA -0.213 3.907 4.120 0.001 0.000 0.250 388 V C 1.983 178.107 176.094 0.050 0.000 1.061 388 V CA 1.423 63.740 62.300 0.029 0.000 1.064 388 V CB -0.501 31.333 31.823 0.020 0.000 0.670 388 V HN 0.366 nan 8.190 nan 0.000 0.461 389 L N -0.352 120.909 121.223 0.065 0.000 2.650 389 L HA 0.027 4.368 4.340 0.001 0.000 0.235 389 L C 2.428 179.338 176.870 0.067 0.000 1.149 389 L CA 0.242 55.128 54.840 0.077 0.000 0.887 389 L CB -0.467 41.659 42.059 0.111 0.000 1.021 389 L HN 0.235 nan 8.230 nan 0.000 0.441 390 R N 0.606 121.142 120.500 0.059 0.000 2.148 390 R HA 0.015 4.355 4.340 0.001 0.000 0.227 390 R C 1.106 177.446 176.300 0.067 0.000 1.103 390 R CA 0.493 56.629 56.100 0.059 0.000 0.983 390 R CB -0.475 29.854 30.300 0.049 0.000 0.874 390 R HN 0.290 nan 8.270 nan 0.000 0.451 391 G N -0.118 108.720 108.800 0.064 0.000 2.403 391 G HA2 -0.048 3.913 3.960 0.001 0.000 0.259 391 G HA3 -0.048 3.913 3.960 0.001 0.000 0.259 391 G C 0.701 175.655 174.900 0.090 0.000 1.244 391 G CA -0.349 44.797 45.100 0.076 0.000 0.849 391 G HN 0.273 nan 8.290 nan 0.000 0.532 392 H N 2.028 121.111 119.070 0.022 0.000 2.321 392 H HA -0.070 4.486 4.556 0.001 0.000 0.300 392 H C 2.111 177.447 175.328 0.014 0.000 1.087 392 H CA 1.814 57.873 56.048 0.018 0.000 1.319 392 H CB 0.307 30.079 29.762 0.015 0.000 1.379 392 H HN 0.476 nan 8.280 nan 0.000 0.501 393 K N 0.568 120.962 120.400 -0.010 0.000 2.148 393 K HA 0.037 4.358 4.320 0.001 0.000 0.204 393 K C 2.248 178.807 176.600 -0.067 0.000 1.050 393 K CA 1.000 57.248 56.287 -0.065 0.000 0.942 393 K CB -0.329 32.192 32.500 0.035 0.000 0.724 393 K HN 0.349 nan 8.250 nan 0.000 0.446 394 A N 0.311 123.118 122.820 -0.021 0.000 2.070 394 A HA -0.114 4.207 4.320 0.001 0.000 0.220 394 A C 1.640 179.193 177.584 -0.052 0.000 1.159 394 A CA 1.281 53.319 52.037 0.002 0.000 0.656 394 A CB -0.233 18.793 19.000 0.042 0.000 0.800 394 A HN 0.209 nan 8.150 nan 0.000 0.453 395 R N -0.450 119.990 120.500 -0.100 0.000 2.393 395 R HA 0.071 4.412 4.340 0.001 0.000 0.244 395 R C 1.612 177.802 176.300 -0.183 0.000 0.920 395 R CA 0.682 56.700 56.100 -0.138 0.000 1.076 395 R CB 0.151 30.402 30.300 -0.081 0.000 1.119 395 R HN 0.605 nan 8.270 nan 0.000 0.524 396 S N -0.538 115.043 115.700 -0.198 0.000 2.511 396 S HA 0.213 4.684 4.470 0.001 0.000 0.214 396 S C 0.686 175.210 174.600 -0.128 0.000 0.997 396 S CA -0.414 57.667 58.200 -0.197 0.000 0.908 396 S CB 0.553 63.598 63.200 -0.258 0.000 0.803 396 S HN 0.049 nan 8.310 nan 0.000 0.504 397 R N 1.473 121.901 120.500 -0.120 0.000 2.795 397 R HA 0.557 4.898 4.340 0.001 0.000 0.275 397 R C -3.035 173.186 176.300 -0.133 0.000 0.981 397 R CA -2.249 53.799 56.100 -0.088 0.000 0.917 397 R CB 1.422 31.700 30.300 -0.037 0.000 1.202 397 R HN 0.214 nan 8.270 nan 0.000 0.469 398 P HA 0.118 nan 4.420 nan 0.000 0.274 398 P C -0.687 176.611 177.300 -0.003 0.000 1.246 398 P CA -0.014 63.005 63.100 -0.135 0.000 0.795 398 P CB 0.559 32.212 31.700 -0.079 0.000 1.006 399 F N -0.033 119.887 119.950 -0.049 0.000 2.377 399 F HA 0.204 4.731 4.527 0.001 0.000 0.328 399 F C 1.632 177.400 175.800 -0.053 0.000 1.094 399 F CA -0.923 57.053 58.000 -0.040 0.000 1.093 399 F CB 0.866 39.852 39.000 -0.024 0.000 1.214 399 F HN 0.241 nan 8.300 nan 0.000 0.518 400 N N 2.148 120.948 118.700 0.167 0.000 2.482 400 N HA 0.184 4.925 4.740 0.001 0.000 0.242 400 N C -0.587 174.941 175.510 0.029 0.000 1.100 400 N CA 0.041 53.127 53.050 0.060 0.000 0.946 400 N CB 1.091 39.594 38.487 0.027 0.000 1.227 400 N HN 0.691 nan 8.380 nan 0.000 0.508 401 A N 3.553 126.383 122.820 0.017 0.000 3.159 401 A HA 0.104 4.424 4.320 0.001 0.000 0.301 401 A C 1.042 178.620 177.584 -0.010 0.000 1.271 401 A CA -0.500 51.538 52.037 0.001 0.000 0.998 401 A CB -0.247 18.743 19.000 -0.017 0.000 1.101 401 A HN 0.817 nan 8.150 nan 0.000 0.610 402 E N -0.357 119.832 120.200 -0.019 0.000 2.526 402 E HA 0.167 4.517 4.350 0.001 0.000 0.208 402 E C 0.556 177.137 176.600 -0.033 0.000 0.997 402 E CA -0.441 55.946 56.400 -0.021 0.000 0.961 402 E CB -0.058 29.633 29.700 -0.016 0.000 1.030 402 E HN 0.548 nan 8.360 nan 0.000 0.483 403 M N 1.829 121.395 119.600 -0.057 0.000 2.408 403 M HA 0.038 4.519 4.480 0.001 0.000 0.363 403 M C 0.625 176.900 176.300 -0.041 0.000 1.636 403 M CA 1.920 57.169 55.300 -0.085 0.000 1.029 403 M CB -0.073 32.427 32.600 -0.168 0.000 2.068 403 M HN 0.484 nan 8.290 nan 0.000 0.466 404 G N 4.427 113.215 108.800 -0.020 0.000 2.143 404 G HA2 -0.253 3.707 3.960 0.001 0.000 0.248 404 G HA3 -0.253 3.707 3.960 0.001 0.000 0.248 404 G C 0.027 174.930 174.900 0.003 0.000 0.991 404 G CA -0.140 44.966 45.100 0.009 0.000 0.689 404 G HN 0.697 nan 8.290 nan 0.000 0.522 405 L N -0.209 121.010 121.223 -0.005 0.000 2.578 405 L HA 0.318 4.659 4.340 0.001 0.000 0.279 405 L C 1.924 178.794 176.870 -0.000 0.000 1.227 405 L CA 1.804 56.641 54.840 -0.004 0.000 0.900 405 L CB 0.404 42.459 42.059 -0.007 0.000 1.144 405 L HN 1.171 nan 8.230 nan 0.000 0.496 406 G N 2.470 111.270 108.800 0.001 0.000 2.347 406 G HA2 -0.333 3.627 3.960 0.001 0.000 0.247 406 G HA3 -0.333 3.627 3.960 0.001 0.000 0.247 406 G C 0.593 175.498 174.900 0.007 0.000 1.037 406 G CA 0.161 45.263 45.100 0.003 0.000 0.622 406 G HN 0.644 nan 8.290 nan 0.000 0.521 407 Q N 2.291 122.097 119.800 0.010 0.000 3.179 407 Q HA 0.359 4.699 4.340 0.001 0.000 0.328 407 Q C 0.857 176.870 176.000 0.022 0.000 1.336 407 Q CA 0.652 56.464 55.803 0.016 0.000 0.939 407 Q CB -0.081 28.669 28.738 0.021 0.000 1.658 407 Q HN 0.728 nan 8.270 nan 0.000 0.486 408 T N -3.195 111.370 114.554 0.018 0.000 2.919 408 T HA 0.558 4.908 4.350 0.001 0.000 0.282 408 T C -0.612 174.104 174.700 0.028 0.000 1.020 408 T CA -0.857 61.255 62.100 0.020 0.000 0.994 408 T CB 2.062 70.937 68.868 0.011 0.000 1.180 408 T HN 0.093 nan 8.240 nan 0.000 0.566 409 D N -0.605 119.816 120.400 0.035 0.000 2.300 409 D HA 0.217 4.857 4.640 0.001 0.000 0.218 409 D C 0.306 176.640 176.300 0.055 0.000 1.326 409 D CA -0.282 53.745 54.000 0.044 0.000 0.942 409 D CB 0.884 41.714 40.800 0.051 0.000 1.495 409 D HN 0.544 nan 8.370 nan 0.000 0.545 410 S N 1.985 117.715 115.700 0.049 0.000 2.634 410 S HA 0.117 4.588 4.470 0.001 0.000 0.221 410 S C 0.666 175.301 174.600 0.058 0.000 0.952 410 S CA -0.252 57.983 58.200 0.058 0.000 0.930 410 S CB 0.222 63.451 63.200 0.048 0.000 0.780 410 S HN 0.298 nan 8.310 nan 0.000 0.498 411 D N 1.841 122.274 120.400 0.055 0.000 2.623 411 D HA 0.193 4.833 4.640 0.001 0.000 0.252 411 D C -0.364 175.969 176.300 0.054 0.000 1.294 411 D CA -0.373 53.655 54.000 0.047 0.000 0.824 411 D CB -0.164 40.659 40.800 0.037 0.000 1.070 411 D HN 0.258 nan 8.370 nan 0.000 0.487 412 N N 1.345 120.090 118.700 0.075 0.000 2.442 412 N HA 0.047 4.787 4.740 0.001 0.000 0.265 412 N C -1.443 174.112 175.510 0.074 0.000 1.138 412 N CA -1.106 52.003 53.050 0.099 0.000 0.956 412 N CB 1.691 40.273 38.487 0.158 0.000 1.067 412 N HN 0.058 nan 8.380 nan 0.000 0.474 413 P HA -0.039 nan 4.420 nan 0.000 0.219 413 P C 0.051 177.339 177.300 -0.020 0.000 1.150 413 P CA 1.119 64.231 63.100 0.021 0.000 0.814 413 P CB 0.545 32.260 31.700 0.025 0.000 0.787 414 D N -2.234 118.149 120.400 -0.028 0.000 2.367 414 D HA 0.052 4.693 4.640 0.001 0.000 0.207 414 D C -0.008 176.032 176.300 -0.433 0.000 1.034 414 D CA 0.548 54.424 54.000 -0.206 0.000 0.861 414 D CB 0.063 40.708 40.800 -0.259 0.000 0.943 414 D HN 0.292 nan 8.370 nan 0.000 0.515 415 Y N 0.823 121.100 120.300 -0.038 0.000 2.322 415 Y HA 0.276 4.826 4.550 0.001 0.000 0.324 415 Y C -2.220 173.575 175.900 -0.173 0.000 1.027 415 Y CA -2.186 55.816 58.100 -0.164 0.000 1.179 415 Y CB 2.408 40.965 38.460 0.162 0.000 1.136 415 Y HN -0.206 nan 8.280 nan 0.000 0.449 416 P HA 0.391 nan 4.420 nan 0.000 0.274 416 P C 0.491 177.896 177.300 0.175 0.000 1.237 416 P CA 0.526 63.567 63.100 -0.099 0.000 0.793 416 P CB 1.516 33.058 31.700 -0.263 0.000 0.977 417 G N 0.824 109.749 108.800 0.209 0.000 2.627 417 G HA2 -0.137 3.824 3.960 0.001 0.000 0.214 417 G HA3 -0.137 3.824 3.960 0.001 0.000 0.214 417 G C -0.819 174.207 174.900 0.210 0.000 1.331 417 G CA -0.575 44.714 45.100 0.316 0.000 0.891 417 G HN 0.596 nan 8.290 nan 0.000 0.539 418 T N 1.997 116.635 114.554 0.140 0.000 2.782 418 T HA 0.505 4.856 4.350 0.001 0.000 0.298 418 T C 0.571 175.297 174.700 0.044 0.000 0.944 418 T CA -0.142 61.992 62.100 0.057 0.000 1.001 418 T CB 0.101 68.965 68.868 -0.007 0.000 0.932 418 T HN 0.520 nan 8.240 nan 0.000 0.524 419 I N 3.193 123.804 120.570 0.068 0.000 2.353 419 I HA 0.463 4.633 4.170 0.001 0.000 0.293 419 I C 0.678 176.804 176.117 0.015 0.000 0.992 419 I CA -0.477 60.850 61.300 0.046 0.000 1.268 419 I CB 1.154 39.206 38.000 0.087 0.000 1.387 419 I HN 0.505 nan 8.210 nan 0.000 0.478 420 S N 4.383 120.072 115.700 -0.019 0.000 2.745 420 S HA 0.479 4.949 4.470 0.001 0.000 0.306 420 S C -0.637 173.977 174.600 0.023 0.000 1.137 420 S CA -0.647 57.559 58.200 0.011 0.000 0.900 420 S CB 1.611 64.813 63.200 0.004 0.000 1.176 420 S HN 0.525 nan 8.310 nan 0.000 0.520 421 Y N 0.560 120.818 120.300 -0.071 0.000 2.550 421 Y HA 0.087 4.638 4.550 0.001 0.000 0.343 421 Y C 1.550 177.370 175.900 -0.134 0.000 1.245 421 Y CA 0.180 58.222 58.100 -0.095 0.000 1.462 421 Y CB 0.499 38.931 38.460 -0.046 0.000 1.340 421 Y HN 0.357 nan 8.280 nan 0.000 0.604 422 V N 6.121 125.517 119.914 -0.863 0.000 2.720 422 V HA -0.247 3.874 4.120 0.001 0.000 0.256 422 V C -0.013 175.783 176.094 -0.498 0.000 1.082 422 V CA 1.401 63.249 62.300 -0.753 0.000 1.101 422 V CB -0.766 30.512 31.823 -0.909 0.000 0.693 422 V HN 0.673 nan 8.190 nan 0.000 0.479 423 Y N 0.582 120.589 120.300 -0.489 0.000 2.751 423 Y HA 0.547 5.098 4.550 0.001 0.000 0.333 423 Y C 0.417 176.302 175.900 -0.026 0.000 1.122 423 Y CA -0.234 57.810 58.100 -0.094 0.000 1.367 423 Y CB 0.741 39.276 38.460 0.124 0.000 1.242 423 Y HN 0.151 nan 8.280 nan 0.000 0.505 424 S N 1.631 117.378 115.700 0.079 0.000 2.550 424 S HA 0.320 4.791 4.470 0.001 0.000 0.270 424 S C -0.491 174.108 174.600 -0.001 0.000 1.145 424 S CA -0.792 57.421 58.200 0.023 0.000 0.852 424 S CB 1.462 64.675 63.200 0.023 0.000 1.119 424 S HN 0.683 nan 8.310 nan 0.000 0.465 425 E N 1.413 121.602 120.200 -0.018 0.000 2.499 425 E HA 0.128 4.478 4.350 0.001 0.000 0.207 425 E C 0.397 176.998 176.600 0.001 0.000 1.034 425 E CA -0.111 56.289 56.400 0.000 0.000 1.098 425 E CB 0.646 30.347 29.700 0.001 0.000 1.148 425 E HN 0.591 nan 8.360 nan 0.000 0.447 426 E N 1.246 121.436 120.200 -0.017 0.000 2.046 426 E HA -0.106 4.244 4.350 0.001 0.000 0.190 426 E C 1.901 178.463 176.600 -0.062 0.000 0.982 426 E CA 1.469 57.848 56.400 -0.035 0.000 0.800 426 E CB -0.030 29.645 29.700 -0.042 0.000 0.756 426 E HN 0.281 nan 8.360 nan 0.000 0.449 427 A N 0.754 123.527 122.820 -0.079 0.000 1.933 427 A HA -0.049 4.271 4.320 0.001 0.000 0.218 427 A C 2.399 179.938 177.584 -0.075 0.000 1.175 427 A CA 2.004 53.972 52.037 -0.114 0.000 0.628 427 A CB -0.916 18.022 19.000 -0.104 0.000 0.814 427 A HN 0.378 nan 8.150 nan 0.000 0.444 428 A N -0.427 122.383 122.820 -0.017 0.000 1.930 428 A HA -0.101 4.220 4.320 0.001 0.000 0.217 428 A C 2.227 179.869 177.584 0.098 0.000 1.175 428 A CA 1.305 53.356 52.037 0.023 0.000 0.627 428 A CB -0.417 18.654 19.000 0.119 0.000 0.815 428 A HN 0.524 nan 8.150 nan 0.000 0.443 429 R N -0.898 119.645 120.500 0.073 0.000 2.096 429 R HA -0.114 4.226 4.340 0.001 0.000 0.235 429 R C 2.294 178.598 176.300 0.007 0.000 1.127 429 R CA 1.179 57.322 56.100 0.072 0.000 0.968 429 R CB -0.497 29.813 30.300 0.016 0.000 0.861 429 R HN 0.536 nan 8.270 nan 0.000 0.440 430 G N 0.795 109.550 108.800 -0.075 0.000 2.448 430 G HA2 -0.201 3.759 3.960 0.001 0.000 0.218 430 G HA3 -0.201 3.759 3.960 0.001 0.000 0.218 430 G C 1.378 176.137 174.900 -0.235 0.000 1.135 430 G CA 0.041 45.042 45.100 -0.165 0.000 0.784 430 G HN 0.214 nan 8.290 nan 0.000 0.543 431 L N -1.049 120.057 121.223 -0.194 0.000 2.027 431 L HA 0.053 4.394 4.340 0.001 0.000 0.206 431 L C 2.594 179.349 176.870 -0.191 0.000 1.074 431 L CA 1.379 56.093 54.840 -0.210 0.000 0.745 431 L CB -0.201 41.722 42.059 -0.226 0.000 0.898 431 L HN 0.294 nan 8.230 nan 0.000 0.433 432 Y N -0.777 119.486 120.300 -0.061 0.000 2.373 432 Y HA -0.172 4.378 4.550 0.001 0.000 0.293 432 Y C 2.580 178.487 175.900 0.012 0.000 1.129 432 Y CA 1.385 59.445 58.100 -0.065 0.000 1.226 432 Y CB -0.517 37.831 38.460 -0.186 0.000 1.000 432 Y HN 0.157 nan 8.280 nan 0.000 0.549 433 T N -0.517 114.069 114.554 0.053 0.000 2.821 433 T HA -0.228 4.122 4.350 0.001 0.000 0.267 433 T C 1.829 176.438 174.700 -0.152 0.000 1.046 433 T CA 1.526 63.608 62.100 -0.030 0.000 1.139 433 T CB -0.202 68.615 68.868 -0.085 0.000 0.871 433 T HN 0.227 nan 8.240 nan 0.000 0.454 434 Q N -0.027 119.563 119.800 -0.349 0.000 2.124 434 Q HA -0.106 4.235 4.340 0.001 0.000 0.202 434 Q C 1.827 177.570 176.000 -0.429 0.000 0.977 434 Q CA 1.643 57.047 55.803 -0.664 0.000 0.850 434 Q CB -0.587 27.420 28.738 -1.219 0.000 0.901 434 Q HN 0.744 nan 8.270 nan 0.000 0.429 435 W N -0.624 120.495 121.300 -0.302 0.000 2.338 435 W HA -0.185 4.475 4.660 0.000 0.000 0.304 435 W C 1.623 178.095 176.519 -0.078 0.000 1.212 435 W CA 1.804 59.146 57.345 -0.005 0.000 1.264 435 W CB -0.255 29.256 29.460 0.086 0.000 1.142 435 W HN 0.010 nan 8.180 nan 0.000 0.512 436 V N 1.386 121.340 119.914 0.067 0.000 2.343 436 V HA -0.293 3.828 4.120 0.001 0.000 0.247 436 V C 2.446 178.396 176.094 -0.240 0.000 1.051 436 V CA 2.360 64.578 62.300 -0.137 0.000 1.036 436 V CB -0.892 30.962 31.823 0.051 0.000 0.654 436 V HN 0.164 nan 8.190 nan 0.000 0.451 437 R N -0.715 119.663 120.500 -0.204 0.000 2.081 437 R HA -0.097 4.243 4.340 0.001 0.000 0.235 437 R C 2.375 178.532 176.300 -0.238 0.000 1.131 437 R CA 1.614 57.603 56.100 -0.186 0.000 0.960 437 R CB -0.330 29.867 30.300 -0.172 0.000 0.856 437 R HN 0.430 nan 8.270 nan 0.000 0.436 438 M N -0.319 119.094 119.600 -0.310 0.000 2.099 438 M HA -0.123 4.357 4.480 0.001 0.000 0.262 438 M C 2.152 178.255 176.300 -0.328 0.000 1.067 438 M CA 1.397 56.507 55.300 -0.317 0.000 1.124 438 M CB -0.191 32.261 32.600 -0.247 0.000 1.353 438 M HN 0.132 nan 8.290 nan 0.000 0.410 439 M N -0.024 119.302 119.600 -0.456 0.000 2.358 439 M HA -0.086 4.395 4.480 0.001 0.000 0.264 439 M C 1.839 177.941 176.300 -0.330 0.000 1.064 439 M CA 1.499 56.496 55.300 -0.505 0.000 1.093 439 M CB -1.301 30.738 32.600 -0.936 0.000 1.401 439 M HN 0.384 nan 8.290 nan 0.000 0.440 440 T N -4.118 110.277 114.554 -0.264 0.000 3.092 440 T HA 0.219 4.569 4.350 0.001 0.000 0.258 440 T C 0.444 175.070 174.700 -0.124 0.000 1.031 440 T CA -0.292 61.710 62.100 -0.162 0.000 0.925 440 T CB 0.076 68.868 68.868 -0.126 0.000 1.036 440 T HN 0.032 nan 8.240 nan 0.000 0.544 441 S N 3.419 119.029 115.700 -0.150 0.000 2.438 441 S HA 0.416 4.886 4.470 0.001 0.000 0.316 441 S C -1.954 172.578 174.600 -0.112 0.000 1.084 441 S CA -1.097 57.029 58.200 -0.124 0.000 1.107 441 S CB 1.761 64.862 63.200 -0.166 0.000 0.981 441 S HN 0.100 nan 8.310 nan 0.000 0.466 442 P HA -0.028 nan 4.420 nan 0.000 0.220 442 P C -0.065 177.213 177.300 -0.037 0.000 1.148 442 P CA 1.242 64.313 63.100 -0.047 0.000 0.803 442 P CB 0.009 31.694 31.700 -0.024 0.000 0.782 443 D N -4.838 115.541 120.400 -0.035 0.000 2.692 443 D HA 0.046 4.686 4.640 0.001 0.000 0.303 443 D C -0.100 176.209 176.300 0.015 0.000 1.278 443 D CA -0.894 53.115 54.000 0.014 0.000 0.852 443 D CB -0.438 40.402 40.800 0.066 0.000 1.375 443 D HN -0.185 nan 8.370 nan 0.000 0.453 444 W N 0.121 121.445 121.300 0.041 0.000 2.465 444 W HA 0.207 4.868 4.660 0.000 0.000 0.268 444 W C 2.343 178.887 176.519 0.043 0.000 1.242 444 W CA 1.579 58.962 57.345 0.064 0.000 1.248 444 W CB -0.062 29.442 29.460 0.074 0.000 1.118 444 W HN 0.638 nan 8.180 nan 0.000 0.587 445 A N 0.232 123.189 122.820 0.229 0.000 1.858 445 A HA -0.128 4.192 4.320 0.001 0.000 0.216 445 A C 2.064 179.697 177.584 0.080 0.000 1.190 445 A CA 2.338 54.456 52.037 0.135 0.000 0.617 445 A CB -1.329 17.722 19.000 0.086 0.000 0.827 445 A HN 0.181 nan 8.150 nan 0.000 0.443 446 A N -0.734 122.112 122.820 0.044 0.000 1.933 446 A HA -0.020 4.300 4.320 0.001 0.000 0.218 446 A C 2.161 179.745 177.584 0.000 0.000 1.175 446 A CA 1.776 53.818 52.037 0.008 0.000 0.628 446 A CB -0.585 18.406 19.000 -0.015 0.000 0.814 446 A HN 0.697 nan 8.150 nan 0.000 0.444 447 L N -0.061 121.150 121.223 -0.021 0.000 2.027 447 L HA -0.112 4.228 4.340 0.001 0.000 0.206 447 L C 1.655 178.573 176.870 0.080 0.000 1.074 447 L CA 2.372 57.201 54.840 -0.019 0.000 0.745 447 L CB -0.664 41.228 42.059 -0.280 0.000 0.898 447 L HN 0.307 nan 8.230 nan 0.000 0.433 448 D N 0.087 120.549 120.400 0.103 0.000 2.190 448 D HA -0.187 4.453 4.640 0.001 0.000 0.200 448 D C 2.005 178.248 176.300 -0.096 0.000 0.992 448 D CA 1.453 55.446 54.000 -0.012 0.000 0.854 448 D CB -0.015 40.844 40.800 0.098 0.000 0.936 448 D HN 0.533 nan 8.370 nan 0.000 0.462 449 A N 0.259 123.064 122.820 -0.025 0.000 2.209 449 A HA -0.059 4.261 4.320 0.001 0.000 0.212 449 A C 2.087 179.657 177.584 -0.024 0.000 1.158 449 A CA 1.533 53.552 52.037 -0.030 0.000 0.742 449 A CB -0.470 18.526 19.000 -0.007 0.000 0.790 449 A HN 0.321 nan 8.150 nan 0.000 0.472 450 T N -1.555 113.005 114.554 0.009 0.000 3.129 450 T HA 0.105 4.456 4.350 0.001 0.000 0.251 450 T C 0.856 175.605 174.700 0.082 0.000 1.117 450 T CA -0.446 61.705 62.100 0.085 0.000 1.034 450 T CB -0.257 68.723 68.868 0.187 0.000 0.968 450 T HN 0.532 nan 8.240 nan 0.000 0.526 451 R N 2.243 122.635 120.500 -0.181 0.000 2.637 451 R HA 0.477 4.818 4.340 0.001 0.000 0.269 451 R C -1.992 174.237 176.300 -0.118 0.000 1.089 451 R CA -1.550 54.339 56.100 -0.352 0.000 1.177 451 R CB -0.864 28.959 30.300 -0.796 0.000 1.091 451 R HN 0.230 nan 8.270 nan 0.000 0.540 452 P HA 0.000 nan 4.420 nan 0.000 0.216 452 P CA 0.000 63.089 63.100 -0.018 0.000 0.800 452 P CB 0.000 31.710 31.700 0.017 0.000 0.726