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 1omw_1_A DATA FIRST_RESID 29 DATA SEQUENCE SKKILLPEPS IRSVMQKYLE DRGEVTFEKI FSQKLGYLLF RDFCLKHLEE DATA SEQUENCE AKPLVEFYEE IKKYEKLETE EERLVCSREI FDTYIMKELL ACSHPFSKSA DATA SEQUENCE IEHVQGHLVK KQVPPDLFQP YIEEICQNLR GDVFQKFIES DKFTRFCQWK DATA SEQUENCE NVELNIHLTM NDFSVHRIIG RGGFGEVYGC RKADTGKMYA MKCLDKKRIK DATA SEQUENCE MKQGETLALN ERIMLSLVST GDCPFIVCMS YAFHTPDKLS FILDLMNGGD DATA SEQUENCE LHYHLSQHGV FSEADMRFYA AEIILGLEHM HNRFVVYRDL KPANILLDEH DATA SEQUENCE GHVRISDLGL ACDFSKKKPH ASVGTHGYMA PEVLQKGVAY DSSADWFSLG DATA SEQUENCE CMLFKLLRGH SPFRQHKTKD KHEIDRMTLT MAVELPDSFS PELRSLLEGL DATA SEQUENCE LQRDVNRRLG CLGRGAQEVK ESPFFRSLDW QMVFLQKYPP PLIPPRGXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXIKL LDSDQELYRN FPLTISERWQ QEVAETVFDT DATA SEQUENCE INAETDRLEA RKKTKNKQLG HEEDYALGKD CIMHGYMSKM GXXXXXXWQR DATA SEQUENCE RYFYLFPNRL EWRGEGEAPQ SLLTMEEIQS VEETQIKERK CLLLKIRGGK DATA SEQUENCE QFVLQCDSDP ELVQWKKELR DAYREAQQLV QRVPKMKNKP 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 29 S HA 0.000 nan 4.470 nan 0.000 0.327 29 S C 0.000 174.571 174.600 -0.048 0.000 1.055 29 S CA 0.000 58.175 58.200 -0.042 0.000 1.107 29 S CB 0.000 63.180 63.200 -0.033 0.000 0.593 30 K N 0.670 121.044 120.400 -0.043 0.000 2.228 30 K HA 0.239 4.558 4.320 -0.003 0.000 0.202 30 K C 0.837 177.412 176.600 -0.041 0.000 1.051 30 K CA 0.518 56.774 56.287 -0.052 0.000 0.960 30 K CB -0.144 32.327 32.500 -0.048 0.000 0.743 30 K HN 0.496 nan 8.250 nan 0.000 0.458 31 K N 1.302 121.685 120.400 -0.027 0.000 2.276 31 K HA 0.109 4.427 4.320 -0.003 0.000 0.259 31 K C -0.247 176.345 176.600 -0.013 0.000 1.001 31 K CA -0.209 56.071 56.287 -0.012 0.000 0.927 31 K CB 0.382 32.876 32.500 -0.010 0.000 0.969 31 K HN -0.062 nan 8.250 nan 0.000 0.490 32 I N 2.992 123.569 120.570 0.011 0.000 2.638 32 I HA 0.101 4.269 4.170 -0.003 0.000 0.286 32 I C -0.382 175.707 176.117 -0.047 0.000 1.088 32 I CA -0.221 61.086 61.300 0.012 0.000 1.397 32 I CB 0.769 38.825 38.000 0.093 0.000 1.414 32 I HN 0.471 nan 8.210 nan 0.000 0.566 33 L N 6.934 128.104 121.223 -0.089 0.000 2.470 33 L HA 0.454 4.792 4.340 -0.003 0.000 0.268 33 L C -1.197 175.555 176.870 -0.197 0.000 0.964 33 L CA -0.207 54.554 54.840 -0.132 0.000 0.839 33 L CB 1.458 43.457 42.059 -0.101 0.000 1.276 33 L HN 0.375 nan 8.230 nan 0.000 0.403 34 L N 5.736 126.797 121.223 -0.270 0.000 2.371 34 L HA 0.462 4.800 4.340 -0.003 0.000 0.272 34 L C -1.822 174.926 176.870 -0.203 0.000 1.124 34 L CA -1.735 52.906 54.840 -0.332 0.000 0.816 34 L CB 0.584 42.372 42.059 -0.452 0.000 1.129 34 L HN 0.472 nan 8.230 nan 0.000 0.448 35 P HA 0.026 nan 4.420 nan 0.000 0.268 35 P C -0.424 176.837 177.300 -0.065 0.000 1.208 35 P CA -0.180 62.862 63.100 -0.097 0.000 0.777 35 P CB 0.472 32.122 31.700 -0.083 0.000 0.875 36 E N 2.681 122.883 120.200 0.004 0.000 2.425 36 E HA -0.027 4.321 4.350 -0.003 0.000 0.258 36 E C -1.447 175.178 176.600 0.042 0.000 1.151 36 E CA -1.134 55.289 56.400 0.039 0.000 0.958 36 E CB -0.273 29.506 29.700 0.133 0.000 0.968 36 E HN 0.352 nan 8.360 nan 0.000 0.451 37 P HA -0.139 nan 4.420 nan 0.000 0.228 37 P C 0.880 178.225 177.300 0.076 0.000 1.151 37 P CA 1.056 64.174 63.100 0.031 0.000 0.770 37 P CB 0.114 31.829 31.700 0.025 0.000 0.786 38 S N -1.480 114.298 115.700 0.131 0.000 2.561 38 S HA -0.047 4.421 4.470 -0.003 0.000 0.225 38 S C 1.711 176.444 174.600 0.222 0.000 0.977 38 S CA 0.080 58.410 58.200 0.217 0.000 0.926 38 S CB -1.171 62.183 63.200 0.256 0.000 0.769 38 S HN -0.014 nan 8.310 nan 0.000 0.533 39 I N 2.791 123.444 120.570 0.138 0.000 2.567 39 I HA -0.039 4.129 4.170 -0.003 0.000 0.257 39 I C 2.410 178.539 176.117 0.020 0.000 1.184 39 I CA 0.534 61.879 61.300 0.075 0.000 1.451 39 I CB -0.576 37.434 38.000 0.018 0.000 1.089 39 I HN 0.282 nan 8.210 nan 0.000 0.441 40 R N -0.413 120.102 120.500 0.025 0.000 2.091 40 R HA -0.199 4.139 4.340 -0.003 0.000 0.238 40 R C 2.438 178.739 176.300 0.001 0.000 1.136 40 R CA 1.790 57.889 56.100 -0.001 0.000 0.959 40 R CB -0.491 29.827 30.300 0.030 0.000 0.856 40 R HN 0.376 nan 8.270 nan 0.000 0.437 41 S N -0.603 115.093 115.700 -0.006 0.000 2.374 41 S HA -0.108 4.361 4.470 -0.003 0.000 0.227 41 S C 1.734 176.225 174.600 -0.180 0.000 1.037 41 S CA 1.548 59.659 58.200 -0.149 0.000 1.024 41 S CB -0.031 62.918 63.200 -0.418 0.000 0.861 41 S HN 0.284 nan 8.310 nan 0.000 0.456 42 V N 1.438 121.264 119.914 -0.148 0.000 2.599 42 V HA 0.010 4.129 4.120 -0.003 0.000 0.245 42 V C 2.400 178.448 176.094 -0.076 0.000 1.046 42 V CA 1.040 63.232 62.300 -0.180 0.000 1.065 42 V CB -0.370 31.357 31.823 -0.160 0.000 0.703 42 V HN 0.446 nan 8.190 nan 0.000 0.464 43 M N -0.193 119.378 119.600 -0.048 0.000 2.156 43 M HA -0.159 4.320 4.480 -0.003 0.000 0.264 43 M C 2.282 178.636 176.300 0.089 0.000 1.067 43 M CA 1.683 56.976 55.300 -0.012 0.000 1.131 43 M CB -1.090 31.463 32.600 -0.079 0.000 1.368 43 M HN 0.443 nan 8.290 nan 0.000 0.416 44 Q N 0.575 120.430 119.800 0.091 0.000 2.181 44 Q HA -0.178 4.160 4.340 -0.003 0.000 0.205 44 Q C 1.880 177.967 176.000 0.145 0.000 0.980 44 Q CA 1.544 57.466 55.803 0.198 0.000 0.862 44 Q CB 0.150 29.015 28.738 0.211 0.000 0.905 44 Q HN 0.359 nan 8.270 nan 0.000 0.429 45 K N -0.654 119.787 120.400 0.068 0.000 2.062 45 K HA -0.155 4.164 4.320 -0.003 0.000 0.205 45 K C 1.970 178.615 176.600 0.076 0.000 1.051 45 K CA 1.167 57.473 56.287 0.032 0.000 0.941 45 K CB -0.287 32.182 32.500 -0.052 0.000 0.719 45 K HN 0.341 nan 8.250 nan 0.000 0.440 46 Y N 1.516 121.800 120.300 -0.025 0.000 2.181 46 Y HA -0.244 4.305 4.550 -0.003 0.000 0.288 46 Y C 1.957 177.875 175.900 0.030 0.000 1.146 46 Y CA 1.108 59.201 58.100 -0.012 0.000 1.164 46 Y CB -0.028 38.419 38.460 -0.022 0.000 0.982 46 Y HN -0.112 nan 8.280 nan 0.000 0.515 47 L N 0.506 121.898 121.223 0.281 0.000 2.027 47 L HA -0.171 4.167 4.340 -0.003 0.000 0.206 47 L C 2.377 179.329 176.870 0.136 0.000 1.074 47 L CA 1.934 56.920 54.840 0.244 0.000 0.745 47 L CB -1.317 40.945 42.059 0.339 0.000 0.898 47 L HN 0.252 nan 8.230 nan 0.000 0.433 48 E N -0.467 119.804 120.200 0.119 0.000 2.153 48 E HA -0.194 4.155 4.350 -0.003 0.000 0.194 48 E C 1.712 178.323 176.600 0.019 0.000 0.988 48 E CA 1.029 57.474 56.400 0.074 0.000 0.811 48 E CB 0.032 29.766 29.700 0.056 0.000 0.746 48 E HN 0.376 nan 8.360 nan 0.000 0.466 49 D N -0.443 119.944 120.400 -0.022 0.000 2.224 49 D HA -0.065 4.573 4.640 -0.003 0.000 0.205 49 D C 1.159 177.411 176.300 -0.079 0.000 0.965 49 D CA 0.799 54.760 54.000 -0.065 0.000 0.852 49 D CB 0.051 40.781 40.800 -0.117 0.000 0.947 49 D HN 0.162 nan 8.370 nan 0.000 0.494 50 R N -0.651 119.797 120.500 -0.086 0.000 2.393 50 R HA 0.291 4.630 4.340 -0.003 0.000 0.244 50 R C 0.995 177.290 176.300 -0.008 0.000 0.920 50 R CA 0.349 56.405 56.100 -0.073 0.000 1.076 50 R CB 0.783 31.011 30.300 -0.119 0.000 1.119 50 R HN 0.015 nan 8.270 nan 0.000 0.524 51 G N 1.623 110.433 108.800 0.017 0.000 2.176 51 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.252 51 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.252 51 G C 0.295 175.235 174.900 0.067 0.000 1.024 51 G CA 0.084 45.206 45.100 0.036 0.000 0.755 51 G HN 0.449 nan 8.290 nan 0.000 0.507 52 E N -0.888 119.377 120.200 0.108 0.000 2.465 52 E HA 0.249 4.598 4.350 -0.003 0.000 0.195 52 E C 0.539 177.269 176.600 0.217 0.000 1.028 52 E CA 0.065 56.561 56.400 0.159 0.000 0.899 52 E CB 0.578 30.400 29.700 0.203 0.000 1.032 52 E HN 0.332 nan 8.360 nan 0.000 0.468 53 V N 1.928 121.957 119.914 0.191 0.000 2.233 53 V HA 0.169 4.287 4.120 -0.003 0.000 0.261 53 V C -0.068 176.166 176.094 0.234 0.000 1.076 53 V CA -0.339 62.104 62.300 0.238 0.000 1.001 53 V CB 0.397 32.338 31.823 0.196 0.000 1.206 53 V HN 0.129 nan 8.190 nan 0.000 0.468 54 T N -2.561 112.078 114.554 0.142 0.000 2.909 54 T HA 0.518 4.866 4.350 -0.003 0.000 0.299 54 T C 0.458 174.896 174.700 -0.437 0.000 1.073 54 T CA -0.520 61.535 62.100 -0.076 0.000 0.999 54 T CB 2.065 70.898 68.868 -0.059 0.000 1.098 54 T HN 0.026 nan 8.240 nan 0.000 0.477 55 F N 1.810 121.013 119.950 -1.245 0.000 2.048 55 F HA -0.219 4.306 4.527 -0.003 0.000 0.296 55 F C 2.300 177.787 175.800 -0.522 0.000 1.109 55 F CA 2.445 59.734 58.000 -1.185 0.000 1.214 55 F CB -0.301 38.111 39.000 -0.981 0.000 0.963 55 F HN 0.858 nan 8.300 nan 0.000 0.491 56 E N -0.251 119.790 120.200 -0.265 0.000 2.031 56 E HA -0.223 4.125 4.350 -0.003 0.000 0.193 56 E C 2.197 178.699 176.600 -0.163 0.000 0.994 56 E CA 1.400 57.694 56.400 -0.177 0.000 0.800 56 E CB -0.247 29.425 29.700 -0.046 0.000 0.752 56 E HN 0.375 nan 8.360 nan 0.000 0.447 57 K N 0.447 120.783 120.400 -0.106 0.000 2.152 57 K HA -0.130 4.188 4.320 -0.003 0.000 0.206 57 K C 2.156 178.732 176.600 -0.040 0.000 1.048 57 K CA 0.958 57.226 56.287 -0.032 0.000 0.933 57 K CB -0.164 32.354 32.500 0.031 0.000 0.721 57 K HN 0.212 nan 8.250 nan 0.000 0.447 58 I N -0.436 120.056 120.570 -0.129 0.000 2.296 58 I HA -0.180 3.989 4.170 -0.003 0.000 0.242 58 I C 2.149 178.121 176.117 -0.241 0.000 1.087 58 I CA 0.484 61.672 61.300 -0.188 0.000 1.393 58 I CB -0.206 37.676 38.000 -0.197 0.000 1.093 58 I HN -0.087 nan 8.210 nan 0.000 0.421 59 F N 1.728 121.299 119.950 -0.631 0.000 2.287 59 F HA -0.242 4.283 4.527 -0.003 0.000 0.301 59 F C 2.423 178.037 175.800 -0.309 0.000 1.069 59 F CA 1.556 59.166 58.000 -0.650 0.000 1.372 59 F CB -0.113 38.073 39.000 -1.356 0.000 1.056 59 F HN 0.102 nan 8.300 nan 0.000 0.523 60 S N -1.344 114.264 115.700 -0.153 0.000 2.572 60 S HA 0.215 4.683 4.470 -0.003 0.000 0.228 60 S C 0.317 174.865 174.600 -0.088 0.000 0.963 60 S CA -0.589 57.537 58.200 -0.124 0.000 0.939 60 S CB -0.276 62.900 63.200 -0.041 0.000 0.804 60 S HN 0.382 nan 8.310 nan 0.000 0.480 61 Q N 0.915 120.680 119.800 -0.057 0.000 2.245 61 Q HA 0.419 4.757 4.340 -0.003 0.000 0.256 61 Q C 0.529 176.521 176.000 -0.014 0.000 0.942 61 Q CA -0.608 55.204 55.803 0.016 0.000 0.896 61 Q CB 1.585 30.409 28.738 0.145 0.000 1.272 61 Q HN 0.129 nan 8.270 nan 0.000 0.442 62 K N 1.812 122.186 120.400 -0.042 0.000 2.152 62 K HA -0.136 4.182 4.320 -0.003 0.000 0.206 62 K C 1.356 177.894 176.600 -0.103 0.000 1.048 62 K CA 1.516 57.749 56.287 -0.090 0.000 0.933 62 K CB 0.119 32.525 32.500 -0.157 0.000 0.721 62 K HN 0.581 nan 8.250 nan 0.000 0.447 63 L N -1.602 119.567 121.223 -0.090 0.000 2.307 63 L HA 0.119 4.457 4.340 -0.003 0.000 0.211 63 L C 2.374 179.371 176.870 0.212 0.000 1.099 63 L CA 0.770 55.525 54.840 -0.143 0.000 0.816 63 L CB -0.543 41.380 42.059 -0.227 0.000 0.952 63 L HN 0.322 nan 8.230 nan 0.000 0.455 64 G N -0.276 108.689 108.800 0.275 0.000 2.418 64 G HA2 -0.346 3.613 3.960 -0.003 0.000 0.217 64 G HA3 -0.346 3.613 3.960 -0.003 0.000 0.217 64 G C 1.490 176.421 174.900 0.052 0.000 1.158 64 G CA 0.669 45.824 45.100 0.091 0.000 0.771 64 G HN 0.298 nan 8.290 nan 0.000 0.545 65 Y N 1.231 121.449 120.300 -0.137 0.000 2.133 65 Y HA -0.013 4.535 4.550 -0.003 0.000 0.287 65 Y C 2.630 178.514 175.900 -0.027 0.000 1.134 65 Y CA 1.282 59.239 58.100 -0.238 0.000 1.133 65 Y CB -0.453 37.770 38.460 -0.396 0.000 0.987 65 Y HN 0.095 nan 8.280 nan 0.000 0.502 66 L N -0.425 120.750 121.223 -0.079 0.000 2.013 66 L HA -0.301 4.037 4.340 -0.003 0.000 0.212 66 L C 2.474 179.392 176.870 0.079 0.000 1.073 66 L CA 1.726 56.546 54.840 -0.034 0.000 0.753 66 L CB -0.781 41.338 42.059 0.099 0.000 0.890 66 L HN 0.314 nan 8.230 nan 0.000 0.432 67 L N -1.733 119.633 121.223 0.238 0.000 2.072 67 L HA -0.199 4.139 4.340 -0.003 0.000 0.205 67 L C 2.462 179.558 176.870 0.377 0.000 1.079 67 L CA 1.095 56.170 54.840 0.392 0.000 0.752 67 L CB -0.494 41.909 42.059 0.574 0.000 0.906 67 L HN 0.116 nan 8.230 nan 0.000 0.436 68 F N 1.483 121.408 119.950 -0.041 0.000 2.095 68 F HA -0.279 4.246 4.527 -0.003 0.000 0.298 68 F C 2.879 178.622 175.800 -0.096 0.000 1.104 68 F CA 1.825 59.597 58.000 -0.380 0.000 1.232 68 F CB -0.063 38.637 39.000 -0.500 0.000 0.987 68 F HN -0.011 nan 8.300 nan 0.000 0.475 69 R N -0.168 120.155 120.500 -0.295 0.000 2.148 69 R HA -0.108 4.230 4.340 -0.003 0.000 0.223 69 R C 1.432 177.650 176.300 -0.137 0.000 1.088 69 R CA 1.732 57.642 56.100 -0.317 0.000 0.985 69 R CB -0.850 29.189 30.300 -0.434 0.000 0.880 69 R HN 0.193 nan 8.270 nan 0.000 0.451 70 D N 0.648 121.048 120.400 -0.001 0.000 2.144 70 D HA -0.136 4.502 4.640 -0.003 0.000 0.200 70 D C 1.425 177.815 176.300 0.149 0.000 0.978 70 D CA 0.966 55.016 54.000 0.084 0.000 0.833 70 D CB -0.262 40.641 40.800 0.171 0.000 0.961 70 D HN 0.220 nan 8.370 nan 0.000 0.470 71 F N 0.741 120.770 119.950 0.131 0.000 2.171 71 F HA -0.206 4.319 4.527 -0.003 0.000 0.300 71 F C 2.017 177.844 175.800 0.045 0.000 1.090 71 F CA 1.032 59.162 58.000 0.217 0.000 1.293 71 F CB -0.318 38.895 39.000 0.354 0.000 1.013 71 F HN 0.004 nan 8.300 nan 0.000 0.486 72 C N 0.032 119.142 119.300 -0.316 0.000 2.475 72 C HA 0.032 4.490 4.460 -0.003 0.000 0.279 72 C C 2.802 177.632 174.990 -0.267 0.000 1.322 72 C CA 0.501 59.268 59.018 -0.420 0.000 1.734 72 C CB -1.159 26.319 27.740 -0.437 0.000 2.005 72 C HN 0.481 nan 8.230 nan 0.000 0.495 73 L N 0.389 121.505 121.223 -0.178 0.000 2.102 73 L HA -0.045 4.293 4.340 -0.003 0.000 0.202 73 L C 2.486 179.266 176.870 -0.149 0.000 1.076 73 L CA 1.463 56.233 54.840 -0.116 0.000 0.761 73 L CB -0.446 41.576 42.059 -0.062 0.000 0.921 73 L HN 0.312 nan 8.230 nan 0.000 0.444 74 K N -1.484 118.795 120.400 -0.202 0.000 2.211 74 K HA 0.033 4.351 4.320 -0.003 0.000 0.201 74 K C 1.451 177.777 176.600 -0.456 0.000 1.052 74 K CA 0.619 56.704 56.287 -0.337 0.000 0.973 74 K CB 0.243 32.484 32.500 -0.433 0.000 0.766 74 K HN 0.345 nan 8.250 nan 0.000 0.466 75 H N -0.997 117.951 119.070 -0.203 0.000 2.893 75 H HA 0.222 4.776 4.556 -0.003 0.000 0.270 75 H C -0.577 174.539 175.328 -0.353 0.000 1.095 75 H CA -0.084 55.827 56.048 -0.230 0.000 1.186 75 H CB 0.901 30.581 29.762 -0.137 0.000 1.562 75 H HN -0.046 nan 8.280 nan 0.000 0.536 76 L N 1.701 122.724 121.223 -0.333 0.000 2.439 76 L HA 0.199 4.537 4.340 -0.003 0.000 0.270 76 L C 0.936 177.721 176.870 -0.141 0.000 0.972 76 L CA -0.322 54.367 54.840 -0.253 0.000 0.836 76 L CB 2.363 44.197 42.059 -0.375 0.000 1.255 76 L HN -0.215 nan 8.230 nan 0.000 0.404 77 E N 1.927 122.084 120.200 -0.071 0.000 2.047 77 E HA -0.202 4.146 4.350 -0.003 0.000 0.191 77 E C 1.462 178.053 176.600 -0.016 0.000 0.987 77 E CA 1.592 57.970 56.400 -0.036 0.000 0.799 77 E CB 0.128 29.819 29.700 -0.015 0.000 0.752 77 E HN 0.812 nan 8.360 nan 0.000 0.449 78 E N 0.524 120.719 120.200 -0.008 0.000 2.209 78 E HA -0.117 4.231 4.350 -0.003 0.000 0.196 78 E C 1.705 178.321 176.600 0.025 0.000 0.993 78 E CA 1.335 57.743 56.400 0.015 0.000 0.819 78 E CB -0.099 29.611 29.700 0.017 0.000 0.745 78 E HN 0.132 nan 8.360 nan 0.000 0.477 79 A N 0.784 123.601 122.820 -0.005 0.000 2.147 79 A HA 0.089 4.407 4.320 -0.003 0.000 0.211 79 A C 1.886 179.485 177.584 0.026 0.000 1.160 79 A CA 0.375 52.415 52.037 0.005 0.000 0.781 79 A CB -0.026 18.939 19.000 -0.058 0.000 0.842 79 A HN 0.089 nan 8.150 nan 0.000 0.475 80 K N 0.102 120.513 120.400 0.018 0.000 2.026 80 K HA -0.089 4.229 4.320 -0.003 0.000 0.208 80 K C -1.021 175.663 176.600 0.140 0.000 1.048 80 K CA 1.737 58.054 56.287 0.050 0.000 0.929 80 K CB -0.838 31.683 32.500 0.035 0.000 0.713 80 K HN 0.306 nan 8.250 nan 0.000 0.439 81 P HA -0.108 nan 4.420 nan 0.000 0.225 81 P C 0.742 178.267 177.300 0.375 0.000 1.148 81 P CA 1.069 64.339 63.100 0.284 0.000 0.779 81 P CB 0.102 31.951 31.700 0.247 0.000 0.780 82 L N -2.079 119.329 121.223 0.308 0.000 2.202 82 L HA -0.029 4.309 4.340 -0.003 0.000 0.205 82 L C 2.235 179.282 176.870 0.295 0.000 1.083 82 L CA 0.801 55.850 54.840 0.348 0.000 0.790 82 L CB -0.831 41.387 42.059 0.264 0.000 0.942 82 L HN -0.190 nan 8.230 nan 0.000 0.452 83 V N -0.250 119.804 119.914 0.233 0.000 2.488 83 V HA -0.167 3.951 4.120 -0.003 0.000 0.246 83 V C 2.287 178.524 176.094 0.239 0.000 1.046 83 V CA 1.410 63.862 62.300 0.255 0.000 1.053 83 V CB -0.372 31.540 31.823 0.147 0.000 0.679 83 V HN 0.397 nan 8.190 nan 0.000 0.458 84 E N -0.204 120.103 120.200 0.179 0.000 2.085 84 E HA -0.236 4.112 4.350 -0.003 0.000 0.194 84 E C 2.111 178.635 176.600 -0.126 0.000 0.994 84 E CA 1.524 57.991 56.400 0.112 0.000 0.801 84 E CB -0.222 29.628 29.700 0.250 0.000 0.743 84 E HN 0.543 nan 8.360 nan 0.000 0.453 85 F N 0.558 120.271 119.950 -0.394 0.000 2.186 85 F HA -0.180 4.345 4.527 -0.003 0.000 0.299 85 F C 2.029 177.625 175.800 -0.340 0.000 1.090 85 F CA 0.987 58.541 58.000 -0.745 0.000 1.307 85 F CB -0.776 37.989 39.000 -0.391 0.000 1.019 85 F HN 0.006 nan 8.300 nan 0.000 0.489 86 Y N 1.452 121.702 120.300 -0.084 0.000 2.128 86 Y HA -0.222 4.327 4.550 -0.003 0.000 0.284 86 Y C 2.372 178.263 175.900 -0.014 0.000 1.154 86 Y CA 2.504 60.576 58.100 -0.046 0.000 1.149 86 Y CB -0.470 38.084 38.460 0.156 0.000 0.976 86 Y HN 0.187 nan 8.280 nan 0.000 0.505 87 E N -0.862 119.405 120.200 0.112 0.000 2.285 87 E HA -0.162 4.186 4.350 -0.003 0.000 0.194 87 E C 1.798 178.364 176.600 -0.056 0.000 0.997 87 E CA 0.887 57.328 56.400 0.069 0.000 0.845 87 E CB 0.080 29.886 29.700 0.177 0.000 0.782 87 E HN 0.477 nan 8.360 nan 0.000 0.491 88 E N 0.901 121.026 120.200 -0.125 0.000 2.140 88 E HA -0.031 4.317 4.350 -0.003 0.000 0.191 88 E C 1.813 178.310 176.600 -0.172 0.000 0.973 88 E CA 0.375 56.692 56.400 -0.138 0.000 0.829 88 E CB 0.085 29.639 29.700 -0.243 0.000 0.781 88 E HN 0.147 nan 8.360 nan 0.000 0.466 89 I N 0.676 121.078 120.570 -0.279 0.000 2.264 89 I HA -0.261 3.907 4.170 -0.003 0.000 0.248 89 I C 2.132 178.167 176.117 -0.137 0.000 1.111 89 I CA 0.894 62.009 61.300 -0.310 0.000 1.382 89 I CB -0.182 37.575 38.000 -0.405 0.000 1.060 89 I HN 0.012 nan 8.210 nan 0.000 0.418 90 K N 1.082 121.355 120.400 -0.212 0.000 2.103 90 K HA -0.083 4.235 4.320 -0.003 0.000 0.204 90 K C 2.054 178.612 176.600 -0.070 0.000 1.052 90 K CA 1.170 57.348 56.287 -0.182 0.000 0.945 90 K CB -0.154 32.195 32.500 -0.251 0.000 0.722 90 K HN 0.298 nan 8.250 nan 0.000 0.443 91 K N -0.244 120.133 120.400 -0.039 0.000 2.057 91 K HA -0.172 4.146 4.320 -0.003 0.000 0.207 91 K C 2.115 178.725 176.600 0.017 0.000 1.049 91 K CA 1.356 57.640 56.287 -0.005 0.000 0.931 91 K CB -0.340 32.166 32.500 0.011 0.000 0.714 91 K HN 0.103 nan 8.250 nan 0.000 0.440 92 Y N 2.276 122.538 120.300 -0.062 0.000 2.256 92 Y HA -0.251 4.298 4.550 -0.003 0.000 0.288 92 Y C 1.635 177.546 175.900 0.018 0.000 1.155 92 Y CA 1.597 59.687 58.100 -0.017 0.000 1.203 92 Y CB 0.049 38.485 38.460 -0.040 0.000 0.980 92 Y HN 0.129 nan 8.280 nan 0.000 0.530 93 E N 0.186 120.364 120.200 -0.036 0.000 2.047 93 E HA -0.172 4.177 4.350 -0.003 0.000 0.191 93 E C 1.736 178.265 176.600 -0.117 0.000 0.987 93 E CA 1.277 57.634 56.400 -0.072 0.000 0.799 93 E CB -0.130 29.572 29.700 0.003 0.000 0.752 93 E HN 0.438 nan 8.360 nan 0.000 0.449 94 K N 0.601 120.955 120.400 -0.078 0.000 2.574 94 K HA 0.004 4.323 4.320 -0.003 0.000 0.193 94 K C 0.315 176.870 176.600 -0.074 0.000 1.035 94 K CA 0.125 56.378 56.287 -0.056 0.000 0.982 94 K CB -0.114 32.368 32.500 -0.030 0.000 0.795 94 K HN 0.085 nan 8.250 nan 0.000 0.491 95 L N 0.507 121.650 121.223 -0.134 0.000 2.453 95 L HA 0.001 4.339 4.340 -0.003 0.000 0.261 95 L C 1.118 177.927 176.870 -0.102 0.000 1.179 95 L CA -0.003 54.767 54.840 -0.117 0.000 0.813 95 L CB 0.891 42.858 42.059 -0.154 0.000 1.110 95 L HN 0.009 nan 8.230 nan 0.000 0.466 96 E N -0.760 119.400 120.200 -0.066 0.000 2.290 96 E HA 0.037 4.385 4.350 -0.003 0.000 0.197 96 E C -0.161 176.418 176.600 -0.035 0.000 0.948 96 E CA 0.356 56.729 56.400 -0.045 0.000 0.895 96 E CB 0.508 30.185 29.700 -0.038 0.000 0.865 96 E HN 0.727 nan 8.360 nan 0.000 0.486 97 T N -1.758 112.777 114.554 -0.032 0.000 2.912 97 T HA 0.323 4.671 4.350 -0.003 0.000 0.288 97 T C 0.705 175.399 174.700 -0.010 0.000 1.030 97 T CA -0.814 61.277 62.100 -0.015 0.000 1.020 97 T CB 2.116 70.979 68.868 -0.007 0.000 1.056 97 T HN -0.127 nan 8.240 nan 0.000 0.480 98 E N 0.645 120.848 120.200 0.004 0.000 2.118 98 E HA -0.212 4.137 4.350 -0.003 0.000 0.195 98 E C 1.699 178.316 176.600 0.028 0.000 0.992 98 E CA 1.435 57.846 56.400 0.019 0.000 0.804 98 E CB 0.067 29.779 29.700 0.020 0.000 0.741 98 E HN 0.766 nan 8.360 nan 0.000 0.458 99 E N 0.161 120.373 120.200 0.020 0.000 2.058 99 E HA -0.231 4.117 4.350 -0.003 0.000 0.194 99 E C 2.024 178.644 176.600 0.034 0.000 0.997 99 E CA 1.394 57.808 56.400 0.024 0.000 0.801 99 E CB -0.063 29.646 29.700 0.015 0.000 0.746 99 E HN 0.381 nan 8.360 nan 0.000 0.450 100 E N 0.332 120.547 120.200 0.026 0.000 2.076 100 E HA -0.103 4.245 4.350 -0.003 0.000 0.190 100 E C 2.195 178.838 176.600 0.072 0.000 0.979 100 E CA 0.396 56.817 56.400 0.035 0.000 0.807 100 E CB -0.024 29.683 29.700 0.011 0.000 0.761 100 E HN 0.071 nan 8.360 nan 0.000 0.454 101 R N 0.618 121.156 120.500 0.063 0.000 2.083 101 R HA -0.153 4.185 4.340 -0.003 0.000 0.237 101 R C 2.354 178.816 176.300 0.271 0.000 1.137 101 R CA 0.921 57.115 56.100 0.156 0.000 0.951 101 R CB -0.398 29.927 30.300 0.043 0.000 0.851 101 R HN 0.086 nan 8.270 nan 0.000 0.434 102 L N -0.045 121.271 121.223 0.154 0.000 1.956 102 L HA -0.258 4.080 4.340 -0.003 0.000 0.216 102 L C 2.174 179.114 176.870 0.118 0.000 1.073 102 L CA 1.679 56.591 54.840 0.120 0.000 0.762 102 L CB -0.496 41.602 42.059 0.065 0.000 0.889 102 L HN 0.010 nan 8.230 nan 0.000 0.433 103 V N -1.153 118.819 119.914 0.097 0.000 2.287 103 V HA -0.373 3.745 4.120 -0.003 0.000 0.248 103 V C 2.628 178.791 176.094 0.114 0.000 1.053 103 V CA 1.936 64.286 62.300 0.083 0.000 1.027 103 V CB -0.588 31.271 31.823 0.060 0.000 0.646 103 V HN 0.835 nan 8.190 nan 0.000 0.447 104 C N 0.455 119.852 119.300 0.162 0.000 2.468 104 C HA -0.017 4.441 4.460 -0.003 0.000 0.277 104 C C 3.169 178.280 174.990 0.201 0.000 1.400 104 C CA 0.808 59.935 59.018 0.181 0.000 1.770 104 C CB -1.204 26.664 27.740 0.213 0.000 1.905 104 C HN 0.724 nan 8.230 nan 0.000 0.519 105 S N 0.088 115.939 115.700 0.252 0.000 2.436 105 S HA -0.014 4.454 4.470 -0.003 0.000 0.228 105 S C 2.110 176.838 174.600 0.214 0.000 1.014 105 S CA 0.589 58.927 58.200 0.230 0.000 0.950 105 S CB -0.674 62.657 63.200 0.218 0.000 0.784 105 S HN 0.750 nan 8.310 nan 0.000 0.504 106 R N 0.908 121.491 120.500 0.138 0.000 2.090 106 R HA 0.067 4.406 4.340 -0.003 0.000 0.228 106 R C 2.395 178.772 176.300 0.128 0.000 1.110 106 R CA 1.505 57.666 56.100 0.101 0.000 0.973 106 R CB -0.242 30.083 30.300 0.041 0.000 0.869 106 R HN 0.580 nan 8.270 nan 0.000 0.440 107 E N 0.263 120.522 120.200 0.098 0.000 2.153 107 E HA -0.159 4.189 4.350 -0.003 0.000 0.194 107 E C 1.864 178.495 176.600 0.051 0.000 0.988 107 E CA 0.967 57.403 56.400 0.061 0.000 0.811 107 E CB 0.057 29.790 29.700 0.055 0.000 0.746 107 E HN 0.318 nan 8.360 nan 0.000 0.466 108 I N -0.140 120.480 120.570 0.083 0.000 2.333 108 I HA -0.190 3.978 4.170 -0.003 0.000 0.246 108 I C 2.035 178.148 176.117 -0.007 0.000 1.106 108 I CA 0.478 61.800 61.300 0.037 0.000 1.411 108 I CB -0.104 37.793 38.000 -0.171 0.000 1.082 108 I HN 0.107 nan 8.210 nan 0.000 0.420 109 F N 2.186 122.130 119.950 -0.009 0.000 2.069 109 F HA -0.311 4.214 4.527 -0.003 0.000 0.298 109 F C 2.177 177.895 175.800 -0.135 0.000 1.113 109 F CA 1.970 59.939 58.000 -0.051 0.000 1.214 109 F CB -0.200 38.801 39.000 0.001 0.000 0.978 109 F HN 0.089 nan 8.300 nan 0.000 0.474 110 D N -0.686 119.800 120.400 0.145 0.000 2.144 110 D HA -0.135 4.503 4.640 -0.003 0.000 0.199 110 D C 2.231 178.414 176.300 -0.195 0.000 0.984 110 D CA 1.878 55.888 54.000 0.017 0.000 0.834 110 D CB -0.515 40.303 40.800 0.031 0.000 0.955 110 D HN 0.313 nan 8.370 nan 0.000 0.465 111 T N -0.675 113.709 114.554 -0.283 0.000 2.818 111 T HA -0.028 4.320 4.350 -0.003 0.000 0.246 111 T C 1.700 175.999 174.700 -0.669 0.000 1.036 111 T CA 0.493 62.294 62.100 -0.499 0.000 1.160 111 T CB -0.284 68.187 68.868 -0.662 0.000 0.869 111 T HN 0.111 nan 8.240 nan 0.000 0.419 112 Y N 0.412 120.389 120.300 -0.539 0.000 2.420 112 Y HA 0.306 4.854 4.550 -0.003 0.000 0.292 112 Y C 1.935 177.347 175.900 -0.812 0.000 1.119 112 Y CA 0.210 57.839 58.100 -0.786 0.000 1.229 112 Y CB -0.277 37.290 38.460 -1.490 0.000 1.026 112 Y HN 0.189 nan 8.280 nan 0.000 0.554 113 I N -1.487 118.622 120.570 -0.768 0.000 2.594 113 I HA -0.168 4.000 4.170 -0.003 0.000 0.237 113 I C 2.140 177.739 176.117 -0.863 0.000 1.071 113 I CA 0.714 61.418 61.300 -0.993 0.000 1.427 113 I CB -0.165 37.173 38.000 -1.102 0.000 1.218 113 I HN 0.112 nan 8.210 nan 0.000 0.444 114 M N 1.026 120.219 119.600 -0.679 0.000 2.254 114 M HA -0.157 4.322 4.480 -0.003 0.000 0.265 114 M C 2.168 178.306 176.300 -0.270 0.000 1.066 114 M CA 1.719 56.781 55.300 -0.398 0.000 1.123 114 M CB -0.283 32.181 32.600 -0.226 0.000 1.388 114 M HN 0.012 nan 8.290 nan 0.000 0.425 115 K N -0.070 120.162 120.400 -0.281 0.000 2.007 115 K HA -0.172 4.147 4.320 -0.003 0.000 0.206 115 K C 1.700 178.202 176.600 -0.163 0.000 1.047 115 K CA 1.778 57.944 56.287 -0.201 0.000 0.937 115 K CB -0.338 32.025 32.500 -0.230 0.000 0.718 115 K HN 0.440 nan 8.250 nan 0.000 0.438 116 E N 0.786 120.875 120.200 -0.184 0.000 2.085 116 E HA -0.210 4.138 4.350 -0.003 0.000 0.194 116 E C 2.109 178.689 176.600 -0.033 0.000 0.994 116 E CA 1.198 57.565 56.400 -0.054 0.000 0.801 116 E CB -0.131 29.625 29.700 0.094 0.000 0.743 116 E HN 0.223 nan 8.360 nan 0.000 0.453 117 L N 0.505 121.638 121.223 -0.151 0.000 2.201 117 L HA -0.123 4.215 4.340 -0.003 0.000 0.212 117 L C 1.953 178.804 176.870 -0.033 0.000 1.105 117 L CA 1.107 55.901 54.840 -0.076 0.000 0.775 117 L CB 0.108 42.050 42.059 -0.196 0.000 0.913 117 L HN 0.088 nan 8.230 nan 0.000 0.440 118 L N -1.301 119.887 121.223 -0.058 0.000 2.529 118 L HA 0.148 4.486 4.340 -0.003 0.000 0.223 118 L C 1.782 178.641 176.870 -0.019 0.000 1.113 118 L CA 0.524 55.344 54.840 -0.034 0.000 0.861 118 L CB -0.173 41.859 42.059 -0.046 0.000 1.012 118 L HN 0.231 nan 8.230 nan 0.000 0.461 119 A N -1.952 120.859 122.820 -0.016 0.000 2.500 119 A HA 0.164 4.482 4.320 -0.003 0.000 0.267 119 A C 1.090 178.686 177.584 0.019 0.000 1.290 119 A CA -0.130 51.905 52.037 -0.003 0.000 0.928 119 A CB -0.627 18.366 19.000 -0.011 0.000 1.066 119 A HN 0.449 nan 8.150 nan 0.000 0.516 120 C N -0.204 119.115 119.300 0.031 0.000 4.365 120 C HA -0.144 4.315 4.460 -0.003 0.000 0.299 120 C C 1.173 176.202 174.990 0.064 0.000 1.409 120 C CA 0.918 59.965 59.018 0.047 0.000 2.007 120 C CB -3.144 24.615 27.740 0.032 0.000 1.264 120 C HN 0.613 nan 8.230 nan 0.000 0.777 121 S N -2.277 113.479 115.700 0.094 0.000 2.952 121 S HA 0.141 4.609 4.470 -0.003 0.000 0.251 121 S C -0.311 174.418 174.600 0.215 0.000 1.021 121 S CA -0.184 58.085 58.200 0.115 0.000 1.067 121 S CB 0.119 63.372 63.200 0.087 0.000 1.002 121 S HN 0.692 nan 8.310 nan 0.000 0.574 122 H N 3.030 122.167 119.070 0.111 0.000 2.690 122 H HA 0.409 4.963 4.556 -0.003 0.000 0.280 122 H C -2.319 173.136 175.328 0.213 0.000 1.138 122 H CA -2.034 54.145 56.048 0.218 0.000 1.241 122 H CB 0.839 30.721 29.762 0.199 0.000 1.394 122 H HN -0.043 nan 8.280 nan 0.000 0.489 123 P HA -0.040 nan 4.420 nan 0.000 0.242 123 P C -0.689 176.262 177.300 -0.580 0.000 1.198 123 P CA 0.788 63.678 63.100 -0.351 0.000 0.756 123 P CB -0.133 31.251 31.700 -0.526 0.000 0.911 124 F N -0.841 118.951 119.950 -0.262 0.000 2.509 124 F HA 0.375 4.900 4.527 -0.003 0.000 0.334 124 F C 1.338 177.088 175.800 -0.084 0.000 1.060 124 F CA -1.018 56.875 58.000 -0.178 0.000 0.997 124 F CB 0.522 39.435 39.000 -0.145 0.000 1.271 124 F HN -0.353 nan 8.300 nan 0.000 0.488 125 S N -0.143 115.614 115.700 0.096 0.000 2.632 125 S HA 0.250 4.718 4.470 -0.003 0.000 0.271 125 S C 0.827 175.471 174.600 0.074 0.000 1.260 125 S CA -0.779 57.442 58.200 0.035 0.000 1.010 125 S CB 1.434 64.621 63.200 -0.021 0.000 0.965 125 S HN 0.769 nan 8.310 nan 0.000 0.534 126 K N 0.494 120.931 120.400 0.061 0.000 2.209 126 K HA -0.115 4.204 4.320 -0.003 0.000 0.204 126 K C 2.234 178.875 176.600 0.068 0.000 1.048 126 K CA 1.469 57.803 56.287 0.078 0.000 0.940 126 K CB -0.409 32.126 32.500 0.057 0.000 0.729 126 K HN 0.786 nan 8.250 nan 0.000 0.451 127 S N -0.125 115.594 115.700 0.033 0.000 2.395 127 S HA -0.001 4.468 4.470 -0.003 0.000 0.225 127 S C 2.147 176.753 174.600 0.010 0.000 1.027 127 S CA 0.680 58.893 58.200 0.022 0.000 0.965 127 S CB -0.016 63.181 63.200 -0.006 0.000 0.812 127 S HN 0.315 nan 8.310 nan 0.000 0.482 128 A N 2.274 125.060 122.820 -0.056 0.000 1.873 128 A HA -0.002 4.316 4.320 -0.003 0.000 0.218 128 A C 2.205 179.793 177.584 0.007 0.000 1.193 128 A CA 1.787 53.687 52.037 -0.227 0.000 0.629 128 A CB -1.018 17.654 19.000 -0.546 0.000 0.826 128 A HN 0.617 nan 8.150 nan 0.000 0.447 129 I N -0.669 120.011 120.570 0.183 0.000 2.361 129 I HA -0.230 3.938 4.170 -0.003 0.000 0.251 129 I C 2.327 178.617 176.117 0.289 0.000 1.133 129 I CA 1.535 63.046 61.300 0.351 0.000 1.413 129 I CB -0.317 37.861 38.000 0.296 0.000 1.073 129 I HN 0.415 nan 8.210 nan 0.000 0.424 130 E N -0.713 119.602 120.200 0.191 0.000 2.299 130 E HA -0.172 4.176 4.350 -0.003 0.000 0.193 130 E C 1.975 178.651 176.600 0.127 0.000 0.998 130 E CA 0.243 56.733 56.400 0.150 0.000 0.851 130 E CB -0.085 29.681 29.700 0.111 0.000 0.795 130 E HN 0.535 nan 8.360 nan 0.000 0.492 131 H N 0.396 119.474 119.070 0.012 0.000 2.353 131 H HA -0.096 4.458 4.556 -0.003 0.000 0.300 131 H C 1.928 177.159 175.328 -0.162 0.000 1.090 131 H CA 1.390 57.379 56.048 -0.097 0.000 1.327 131 H CB 0.331 30.012 29.762 -0.136 0.000 1.383 131 H HN 0.020 nan 8.280 nan 0.000 0.508 132 V N 1.072 120.971 119.914 -0.025 0.000 2.255 132 V HA -0.240 3.879 4.120 -0.003 0.000 0.243 132 V C 2.674 178.724 176.094 -0.074 0.000 1.038 132 V CA 2.043 64.273 62.300 -0.117 0.000 1.008 132 V CB -0.791 31.122 31.823 0.150 0.000 0.645 132 V HN 0.402 nan 8.190 nan 0.000 0.449 133 Q N 0.193 120.057 119.800 0.105 0.000 2.217 133 Q HA -0.212 4.126 4.340 -0.003 0.000 0.209 133 Q C 2.079 178.047 176.000 -0.053 0.000 0.988 133 Q CA 2.103 57.898 55.803 -0.013 0.000 0.878 133 Q CB -0.474 28.349 28.738 0.142 0.000 0.909 133 Q HN 0.688 nan 8.270 nan 0.000 0.424 134 G N -1.259 107.536 108.800 -0.008 0.000 2.403 134 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.216 134 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.216 134 G C 0.763 175.719 174.900 0.094 0.000 1.154 134 G CA 0.747 45.872 45.100 0.041 0.000 0.784 134 G HN 0.379 nan 8.290 nan 0.000 0.538 135 H N -0.085 118.875 119.070 -0.184 0.000 2.415 135 H HA 0.238 4.792 4.556 -0.003 0.000 0.297 135 H C 2.590 177.827 175.328 -0.153 0.000 1.048 135 H CA 0.264 56.206 56.048 -0.176 0.000 1.365 135 H CB -0.367 29.251 29.762 -0.241 0.000 1.421 135 H HN 0.196 nan 8.280 nan 0.000 0.533 136 L N -0.321 120.866 121.223 -0.060 0.000 2.046 136 L HA -0.146 4.192 4.340 -0.003 0.000 0.208 136 L C 2.114 178.905 176.870 -0.132 0.000 1.077 136 L CA 0.795 55.555 54.840 -0.134 0.000 0.747 136 L CB -0.248 41.642 42.059 -0.282 0.000 0.896 136 L HN 0.130 nan 8.230 nan 0.000 0.432 137 V N -0.356 119.480 119.914 -0.131 0.000 2.913 137 V HA -0.223 3.896 4.120 -0.003 0.000 0.260 137 V C 1.770 177.823 176.094 -0.068 0.000 1.098 137 V CA 1.510 63.748 62.300 -0.103 0.000 1.121 137 V CB -0.433 31.337 31.823 -0.089 0.000 0.714 137 V HN 0.413 nan 8.190 nan 0.000 0.487 138 K N -0.505 119.858 120.400 -0.061 0.000 2.397 138 K HA 0.216 4.535 4.320 -0.003 0.000 0.202 138 K C 0.368 176.935 176.600 -0.054 0.000 1.022 138 K CA -0.258 55.993 56.287 -0.059 0.000 1.141 138 K CB 0.261 32.716 32.500 -0.075 0.000 0.857 138 K HN 0.262 nan 8.250 nan 0.000 0.514 139 K N 2.239 122.611 120.400 -0.047 0.000 3.071 139 K HA -0.223 4.095 4.320 -0.003 0.000 0.262 139 K C -0.494 176.094 176.600 -0.020 0.000 0.977 139 K CA 0.784 57.054 56.287 -0.028 0.000 0.721 139 K CB -1.281 31.206 32.500 -0.022 0.000 1.293 139 K HN 0.459 nan 8.250 nan 0.000 0.475 140 Q N -0.269 119.513 119.800 -0.030 0.000 2.325 140 Q HA 0.458 4.797 4.340 -0.003 0.000 0.262 140 Q C -0.077 175.946 176.000 0.039 0.000 0.968 140 Q CA -0.809 54.978 55.803 -0.026 0.000 0.877 140 Q CB 1.880 30.545 28.738 -0.120 0.000 1.253 140 Q HN 0.158 nan 8.270 nan 0.000 0.448 141 V N -0.634 119.328 119.914 0.080 0.000 2.666 141 V HA 0.389 4.508 4.120 -0.003 0.000 0.269 141 V C -2.756 173.457 176.094 0.197 0.000 0.926 141 V CA -1.715 60.683 62.300 0.162 0.000 1.035 141 V CB 0.439 32.385 31.823 0.204 0.000 1.099 141 V HN 0.647 nan 8.190 nan 0.000 0.519 142 P HA 0.332 nan 4.420 nan 0.000 0.272 142 P C -2.141 175.293 177.300 0.224 0.000 1.230 142 P CA -1.415 61.775 63.100 0.150 0.000 0.788 142 P CB 0.771 32.552 31.700 0.135 0.000 0.949 143 P HA -0.144 nan 4.420 nan 0.000 0.223 143 P C 0.695 178.162 177.300 0.279 0.000 1.144 143 P CA 1.501 64.650 63.100 0.080 0.000 0.783 143 P CB -0.197 31.485 31.700 -0.029 0.000 0.771 144 D N -1.107 119.430 120.400 0.229 0.000 2.358 144 D HA 0.003 4.641 4.640 -0.003 0.000 0.224 144 D C 1.548 177.988 176.300 0.233 0.000 1.123 144 D CA -0.317 53.812 54.000 0.214 0.000 0.833 144 D CB -0.306 40.574 40.800 0.135 0.000 0.946 144 D HN 0.057 nan 8.370 nan 0.000 0.505 145 L N -0.246 121.133 121.223 0.260 0.000 2.127 145 L HA -0.068 4.271 4.340 -0.003 0.000 0.211 145 L C 1.058 177.876 176.870 -0.088 0.000 1.089 145 L CA 1.659 56.513 54.840 0.023 0.000 0.757 145 L CB -0.662 41.304 42.059 -0.155 0.000 0.899 145 L HN -0.077 nan 8.230 nan 0.000 0.434 146 F N -1.392 118.639 119.950 0.135 0.000 2.664 146 F HA 0.167 4.692 4.527 -0.003 0.000 0.303 146 F C 2.175 178.044 175.800 0.115 0.000 1.092 146 F CA 0.095 58.168 58.000 0.121 0.000 1.305 146 F CB -0.186 38.810 39.000 -0.006 0.000 1.054 146 F HN 0.138 nan 8.300 nan 0.000 0.565 147 Q N 1.833 121.763 119.800 0.217 0.000 2.077 147 Q HA -0.157 4.181 4.340 -0.003 0.000 0.206 147 Q C -0.808 175.232 176.000 0.067 0.000 0.989 147 Q CA 2.203 58.079 55.803 0.122 0.000 0.853 147 Q CB -1.469 27.317 28.738 0.080 0.000 0.907 147 Q HN 0.151 nan 8.270 nan 0.000 0.418 148 P HA -0.145 nan 4.420 nan 0.000 0.218 148 P C 0.453 177.717 177.300 -0.060 0.000 1.148 148 P CA 1.172 64.216 63.100 -0.094 0.000 0.822 148 P CB -0.169 31.390 31.700 -0.236 0.000 0.784 149 Y N -1.502 118.808 120.300 0.017 0.000 2.457 149 Y HA -0.017 4.531 4.550 -0.003 0.000 0.292 149 Y C 2.186 178.034 175.900 -0.086 0.000 1.125 149 Y CA 0.664 58.726 58.100 -0.064 0.000 1.254 149 Y CB -0.673 37.712 38.460 -0.125 0.000 1.012 149 Y HN -0.092 nan 8.280 nan 0.000 0.555 150 I N -0.210 120.424 120.570 0.106 0.000 2.110 150 I HA -0.297 3.872 4.170 -0.003 0.000 0.236 150 I C 2.116 178.311 176.117 0.131 0.000 1.068 150 I CA 1.471 62.846 61.300 0.124 0.000 1.333 150 I CB -0.199 37.875 38.000 0.123 0.000 1.054 150 I HN 0.100 nan 8.210 nan 0.000 0.402 151 E N 0.508 120.754 120.200 0.076 0.000 2.108 151 E HA -0.302 4.047 4.350 -0.003 0.000 0.203 151 E C 2.065 178.669 176.600 0.006 0.000 1.022 151 E CA 1.754 58.170 56.400 0.026 0.000 0.823 151 E CB -0.097 29.598 29.700 -0.008 0.000 0.744 151 E HN 0.452 nan 8.360 nan 0.000 0.456 152 E N -0.056 120.176 120.200 0.053 0.000 2.150 152 E HA -0.170 4.179 4.350 -0.003 0.000 0.193 152 E C 2.139 178.786 176.600 0.079 0.000 0.985 152 E CA 0.641 57.081 56.400 0.067 0.000 0.814 152 E CB -0.063 29.759 29.700 0.204 0.000 0.752 152 E HN 0.336 nan 8.360 nan 0.000 0.466 153 I N 0.574 121.289 120.570 0.242 0.000 2.179 153 I HA -0.320 3.848 4.170 -0.003 0.000 0.242 153 I C 2.442 178.512 176.117 -0.078 0.000 1.088 153 I CA 0.841 62.252 61.300 0.185 0.000 1.357 153 I CB -0.178 37.964 38.000 0.238 0.000 1.051 153 I HN 0.207 nan 8.210 nan 0.000 0.409 154 C N -0.142 119.072 119.300 -0.143 0.000 2.425 154 C HA -0.181 4.277 4.460 -0.003 0.000 0.277 154 C C 2.820 177.503 174.990 -0.511 0.000 1.280 154 C CA 0.947 59.709 59.018 -0.427 0.000 1.744 154 C CB -1.086 26.474 27.740 -0.300 0.000 1.989 154 C HN 0.543 nan 8.230 nan 0.000 0.491 155 Q N 1.718 121.335 119.800 -0.304 0.000 2.096 155 Q HA -0.156 4.182 4.340 -0.003 0.000 0.204 155 Q C 1.892 177.714 176.000 -0.296 0.000 0.982 155 Q CA 1.821 57.453 55.803 -0.285 0.000 0.850 155 Q CB -0.325 28.293 28.738 -0.200 0.000 0.901 155 Q HN 0.574 nan 8.270 nan 0.000 0.422 156 N N -0.348 118.189 118.700 -0.273 0.000 2.309 156 N HA -0.082 4.656 4.740 -0.003 0.000 0.182 156 N C 1.271 176.664 175.510 -0.195 0.000 1.018 156 N CA 1.078 53.985 53.050 -0.238 0.000 0.876 156 N CB 0.027 38.353 38.487 -0.268 0.000 0.972 156 N HN 0.357 nan 8.380 nan 0.000 0.434 157 L N -0.309 120.743 121.223 -0.285 0.000 2.529 157 L HA 0.193 4.531 4.340 -0.003 0.000 0.223 157 L C 2.076 178.648 176.870 -0.496 0.000 1.113 157 L CA 0.072 54.775 54.840 -0.229 0.000 0.861 157 L CB 0.010 41.960 42.059 -0.182 0.000 1.012 157 L HN -0.024 nan 8.230 nan 0.000 0.461 158 R N 0.472 120.485 120.500 -0.811 0.000 2.307 158 R HA 0.034 4.373 4.340 -0.003 0.000 0.199 158 R C 1.254 177.405 176.300 -0.248 0.000 1.000 158 R CA 0.718 56.295 56.100 -0.872 0.000 1.023 158 R CB 0.195 30.015 30.300 -0.799 0.000 0.908 158 R HN 0.339 nan 8.270 nan 0.000 0.473 159 G N -0.608 108.137 108.800 -0.092 0.000 3.306 159 G HA2 -0.100 3.858 3.960 -0.003 0.000 0.202 159 G HA3 -0.100 3.858 3.960 -0.003 0.000 0.202 159 G C 0.115 175.081 174.900 0.111 0.000 1.673 159 G CA 0.380 45.491 45.100 0.018 0.000 0.776 159 G HN 0.206 nan 8.290 nan 0.000 0.740 160 D N -0.447 119.993 120.400 0.066 0.000 2.154 160 D HA -0.196 4.442 4.640 -0.003 0.000 0.190 160 D C 2.530 178.924 176.300 0.156 0.000 1.003 160 D CA 2.229 56.281 54.000 0.087 0.000 0.849 160 D CB -0.179 40.654 40.800 0.055 0.000 0.942 160 D HN 0.038 nan 8.370 nan 0.000 0.446 161 V N -0.102 119.920 119.914 0.179 0.000 2.252 161 V HA -0.249 3.870 4.120 -0.003 0.000 0.249 161 V C 2.210 178.589 176.094 0.475 0.000 1.056 161 V CA 1.985 64.463 62.300 0.297 0.000 1.022 161 V CB -0.932 31.048 31.823 0.261 0.000 0.641 161 V HN 0.296 nan 8.190 nan 0.000 0.445 162 F N 0.917 121.041 119.950 0.289 0.000 2.126 162 F HA -0.185 4.341 4.527 -0.003 0.000 0.299 162 F C 2.577 178.525 175.800 0.247 0.000 1.096 162 F CA 1.793 59.993 58.000 0.334 0.000 1.255 162 F CB -0.404 38.705 39.000 0.181 0.000 0.997 162 F HN 0.130 nan 8.300 nan 0.000 0.479 163 Q N 0.485 120.305 119.800 0.033 0.000 2.167 163 Q HA -0.168 4.171 4.340 -0.003 0.000 0.202 163 Q C 2.155 178.079 176.000 -0.126 0.000 0.970 163 Q CA 1.386 57.102 55.803 -0.145 0.000 0.855 163 Q CB -0.418 28.308 28.738 -0.019 0.000 0.911 163 Q HN 0.492 nan 8.270 nan 0.000 0.438 164 K N -0.189 120.235 120.400 0.040 0.000 2.211 164 K HA -0.098 4.220 4.320 -0.003 0.000 0.203 164 K C 1.845 178.336 176.600 -0.181 0.000 1.050 164 K CA 0.658 56.990 56.287 0.075 0.000 0.945 164 K CB -0.155 32.524 32.500 0.299 0.000 0.732 164 K HN 0.072 nan 8.250 nan 0.000 0.451 165 F N 1.868 121.541 119.950 -0.461 0.000 2.113 165 F HA -0.170 4.355 4.527 -0.003 0.000 0.297 165 F C 1.777 177.195 175.800 -0.636 0.000 1.103 165 F CA 1.064 58.517 58.000 -0.911 0.000 1.248 165 F CB -0.036 38.793 39.000 -0.285 0.000 0.999 165 F HN -0.155 nan 8.300 nan 0.000 0.475 166 I N 0.860 120.989 120.570 -0.735 0.000 2.264 166 I HA -0.262 3.907 4.170 -0.003 0.000 0.248 166 I C 1.905 177.718 176.117 -0.506 0.000 1.111 166 I CA 1.391 62.166 61.300 -0.876 0.000 1.382 166 I CB -1.554 35.939 38.000 -0.846 0.000 1.060 166 I HN 0.292 nan 8.210 nan 0.000 0.418 167 E N 0.822 120.804 120.200 -0.362 0.000 2.461 167 E HA -0.041 4.307 4.350 -0.003 0.000 0.196 167 E C 0.661 177.147 176.600 -0.191 0.000 1.129 167 E CA -0.037 56.242 56.400 -0.202 0.000 0.902 167 E CB 0.053 29.680 29.700 -0.122 0.000 0.963 167 E HN 0.421 nan 8.360 nan 0.000 0.503 168 S N -1.088 114.436 115.700 -0.295 0.000 2.667 168 S HA 0.182 4.651 4.470 -0.003 0.000 0.292 168 S C 0.391 174.875 174.600 -0.194 0.000 1.126 168 S CA -0.853 57.184 58.200 -0.271 0.000 0.881 168 S CB 1.834 64.735 63.200 -0.498 0.000 1.132 168 S HN -0.211 nan 8.310 nan 0.000 0.492 169 D N 0.924 121.248 120.400 -0.126 0.000 2.182 169 D HA -0.012 4.626 4.640 -0.003 0.000 0.201 169 D C 1.439 177.718 176.300 -0.034 0.000 0.986 169 D CA 1.070 55.033 54.000 -0.061 0.000 0.847 169 D CB 0.069 40.843 40.800 -0.043 0.000 0.942 169 D HN 0.373 nan 8.370 nan 0.000 0.467 170 K N -0.122 120.245 120.400 -0.056 0.000 2.103 170 K HA -0.053 4.266 4.320 -0.003 0.000 0.204 170 K C 1.922 178.503 176.600 -0.031 0.000 1.052 170 K CA 0.202 56.531 56.287 0.070 0.000 0.945 170 K CB -0.736 31.951 32.500 0.310 0.000 0.722 170 K HN 0.215 nan 8.250 nan 0.000 0.443 171 F N 2.638 122.233 119.950 -0.592 0.000 2.146 171 F HA -0.186 4.339 4.527 -0.003 0.000 0.298 171 F C 1.879 177.656 175.800 -0.038 0.000 1.096 171 F CA 1.442 59.156 58.000 -0.477 0.000 1.275 171 F CB -0.606 37.984 39.000 -0.683 0.000 1.008 171 F HN -0.014 nan 8.300 nan 0.000 0.480 172 T N 0.401 114.898 114.554 -0.096 0.000 2.624 172 T HA -0.318 4.030 4.350 -0.003 0.000 0.268 172 T C 1.997 176.654 174.700 -0.071 0.000 1.041 172 T CA 1.994 64.034 62.100 -0.100 0.000 1.159 172 T CB -0.417 68.434 68.868 -0.028 0.000 0.863 172 T HN 0.090 nan 8.240 nan 0.000 0.434 173 R N 0.592 121.116 120.500 0.040 0.000 2.115 173 R HA 0.055 4.393 4.340 -0.003 0.000 0.230 173 R C 1.959 178.419 176.300 0.266 0.000 1.111 173 R CA 1.088 57.276 56.100 0.146 0.000 0.976 173 R CB -1.111 29.325 30.300 0.226 0.000 0.870 173 R HN 0.517 nan 8.270 nan 0.000 0.445 174 F N -0.203 119.805 119.950 0.096 0.000 2.095 174 F HA -0.273 4.252 4.527 -0.003 0.000 0.298 174 F C 2.025 177.847 175.800 0.037 0.000 1.104 174 F CA 1.854 59.942 58.000 0.147 0.000 1.232 174 F CB -0.504 38.568 39.000 0.121 0.000 0.987 174 F HN 0.056 nan 8.300 nan 0.000 0.475 175 C N 0.551 119.660 119.300 -0.318 0.000 2.413 175 C HA -0.230 4.228 4.460 -0.003 0.000 0.276 175 C C 2.675 177.542 174.990 -0.206 0.000 1.248 175 C CA 1.409 60.229 59.018 -0.330 0.000 1.742 175 C CB -1.466 26.085 27.740 -0.314 0.000 2.017 175 C HN 0.584 nan 8.230 nan 0.000 0.481 176 Q N -1.061 118.658 119.800 -0.135 0.000 2.096 176 Q HA -0.231 4.108 4.340 -0.003 0.000 0.204 176 Q C 2.008 177.893 176.000 -0.192 0.000 0.982 176 Q CA 2.062 57.761 55.803 -0.174 0.000 0.850 176 Q CB -0.184 28.426 28.738 -0.214 0.000 0.901 176 Q HN 0.827 nan 8.270 nan 0.000 0.422 177 W N 0.324 121.586 121.300 -0.063 0.000 2.418 177 W HA -0.096 4.562 4.660 -0.003 0.000 0.292 177 W C 2.279 178.766 176.519 -0.054 0.000 1.213 177 W CA 0.672 58.044 57.345 0.044 0.000 1.283 177 W CB 0.122 29.683 29.460 0.169 0.000 1.119 177 W HN 0.002 nan 8.180 nan 0.000 0.542 178 K N 0.626 120.996 120.400 -0.049 0.000 2.217 178 K HA -0.122 4.197 4.320 -0.003 0.000 0.202 178 K C 1.770 178.250 176.600 -0.199 0.000 1.051 178 K CA 1.134 57.290 56.287 -0.218 0.000 0.952 178 K CB -0.577 31.619 32.500 -0.507 0.000 0.736 178 K HN 0.018 nan 8.250 nan 0.000 0.453 179 N N -0.033 118.552 118.700 -0.191 0.000 2.084 179 N HA -0.147 4.592 4.740 -0.003 0.000 0.190 179 N C 1.542 176.930 175.510 -0.204 0.000 1.030 179 N CA 1.587 54.511 53.050 -0.209 0.000 0.849 179 N CB 0.039 38.420 38.487 -0.177 0.000 1.012 179 N HN 0.010 nan 8.380 nan 0.000 0.423 180 V N 1.615 121.441 119.914 -0.146 0.000 2.392 180 V HA -0.191 3.928 4.120 -0.003 0.000 0.249 180 V C 2.437 178.324 176.094 -0.344 0.000 1.059 180 V CA 1.789 64.001 62.300 -0.148 0.000 1.051 180 V CB -0.614 31.222 31.823 0.021 0.000 0.658 180 V HN 0.416 nan 8.190 nan 0.000 0.455 181 E N -0.036 119.887 120.200 -0.461 0.000 2.051 181 E HA -0.205 4.143 4.350 -0.003 0.000 0.192 181 E C 1.969 178.266 176.600 -0.506 0.000 0.991 181 E CA 1.331 57.251 56.400 -0.800 0.000 0.799 181 E CB -0.092 29.280 29.700 -0.547 0.000 0.748 181 E HN 0.569 nan 8.360 nan 0.000 0.449 182 L N 0.596 121.614 121.223 -0.341 0.000 2.591 182 L HA 0.050 4.388 4.340 -0.003 0.000 0.228 182 L C 1.043 177.735 176.870 -0.297 0.000 1.133 182 L CA -0.011 54.666 54.840 -0.272 0.000 0.880 182 L CB 0.075 41.990 42.059 -0.241 0.000 1.033 182 L HN 0.026 nan 8.230 nan 0.000 0.450 183 N N 0.359 118.855 118.700 -0.340 0.000 2.538 183 N HA 0.164 4.903 4.740 -0.003 0.000 0.291 183 N C -0.573 174.635 175.510 -0.504 0.000 1.323 183 N CA -0.095 52.737 53.050 -0.362 0.000 0.934 183 N CB 0.337 38.688 38.487 -0.226 0.000 1.255 183 N HN -0.079 nan 8.380 nan 0.000 0.509 184 I N 1.637 121.862 120.570 -0.574 0.000 2.315 184 I HA 0.198 4.366 4.170 -0.003 0.000 0.291 184 I C -0.364 175.387 176.117 -0.610 0.000 1.006 184 I CA -0.366 60.648 61.300 -0.478 0.000 1.265 184 I CB 0.652 38.441 38.000 -0.352 0.000 1.387 184 I HN 0.236 nan 8.210 nan 0.000 0.475 185 H N 7.479 126.464 119.070 -0.141 0.000 2.953 185 H HA 0.391 4.946 4.556 -0.003 0.000 0.290 185 H C -0.358 174.832 175.328 -0.231 0.000 1.113 185 H CA -0.452 55.511 56.048 -0.142 0.000 1.454 185 H CB 1.516 31.203 29.762 -0.125 0.000 1.525 185 H HN 0.387 nan 8.280 nan 0.000 0.505 186 L N 2.403 123.492 121.223 -0.223 0.000 2.375 186 L HA 0.336 4.674 4.340 -0.003 0.000 0.271 186 L C 1.093 177.532 176.870 -0.718 0.000 1.107 186 L CA -0.156 54.353 54.840 -0.552 0.000 0.806 186 L CB 1.305 42.900 42.059 -0.774 0.000 1.146 186 L HN 0.609 nan 8.230 nan 0.000 0.447 187 T N -1.871 112.292 114.554 -0.651 0.000 2.604 187 T HA 0.365 4.713 4.350 -0.003 0.000 0.267 187 T C 0.719 175.294 174.700 -0.208 0.000 0.923 187 T CA -0.902 60.952 62.100 -0.410 0.000 1.077 187 T CB 1.056 69.820 68.868 -0.175 0.000 1.392 187 T HN 0.309 nan 8.240 nan 0.000 0.531 188 M N 0.787 120.409 119.600 0.037 0.000 2.435 188 M HA 0.188 4.667 4.480 -0.003 0.000 0.265 188 M C 1.408 177.752 176.300 0.073 0.000 1.104 188 M CA 0.709 56.089 55.300 0.133 0.000 1.140 188 M CB -1.520 31.129 32.600 0.082 0.000 1.372 188 M HN 0.504 nan 8.290 nan 0.000 0.456 189 N N 1.105 119.799 118.700 -0.011 0.000 2.459 189 N HA -0.095 4.643 4.740 -0.003 0.000 0.181 189 N C 0.742 176.204 175.510 -0.079 0.000 1.046 189 N CA 0.838 53.864 53.050 -0.041 0.000 0.904 189 N CB -0.172 38.277 38.487 -0.063 0.000 0.964 189 N HN 0.315 nan 8.380 nan 0.000 0.444 190 D N -0.656 119.663 120.400 -0.135 0.000 2.349 190 D HA 0.056 4.694 4.640 -0.003 0.000 0.224 190 D C -0.448 175.532 176.300 -0.533 0.000 1.029 190 D CA 0.371 54.168 54.000 -0.338 0.000 0.879 190 D CB 0.149 40.654 40.800 -0.491 0.000 0.906 190 D HN 0.136 nan 8.370 nan 0.000 0.528 191 F N -0.271 119.626 119.950 -0.087 0.000 2.565 191 F HA 0.214 4.739 4.527 -0.003 0.000 0.313 191 F C 0.440 176.191 175.800 -0.081 0.000 1.091 191 F CA -1.090 56.876 58.000 -0.057 0.000 0.915 191 F CB 1.866 40.851 39.000 -0.026 0.000 1.208 191 F HN -0.436 nan 8.300 nan 0.000 0.453 192 S N 2.309 118.053 115.700 0.073 0.000 2.448 192 S HA 0.493 4.961 4.470 -0.003 0.000 0.279 192 S C -0.544 173.946 174.600 -0.183 0.000 1.195 192 S CA -0.460 57.703 58.200 -0.061 0.000 1.051 192 S CB 0.226 63.366 63.200 -0.100 0.000 0.948 192 S HN 0.427 nan 8.310 nan 0.000 0.493 193 V N 6.245 126.062 119.914 -0.161 0.000 2.732 193 V HA 0.327 4.445 4.120 -0.003 0.000 0.297 193 V C 0.588 176.585 176.094 -0.163 0.000 1.060 193 V CA -0.153 62.041 62.300 -0.177 0.000 1.038 193 V CB 1.403 33.107 31.823 -0.199 0.000 1.003 193 V HN 0.970 nan 8.190 nan 0.000 0.481 194 H N 3.147 122.267 119.070 0.085 0.000 2.534 194 H HA 0.487 5.041 4.556 -0.003 0.000 0.201 194 H C 0.432 175.826 175.328 0.109 0.000 1.042 194 H CA 0.142 56.242 56.048 0.086 0.000 1.315 194 H CB 0.592 30.404 29.762 0.084 0.000 1.268 194 H HN 0.418 nan 8.280 nan 0.000 0.474 195 R N 0.302 120.975 120.500 0.287 0.000 2.771 195 R HA 0.454 4.792 4.340 -0.003 0.000 0.274 195 R C -0.451 175.974 176.300 0.208 0.000 0.987 195 R CA -0.776 55.447 56.100 0.205 0.000 0.908 195 R CB 2.663 33.043 30.300 0.133 0.000 1.213 195 R HN 0.018 nan 8.270 nan 0.000 0.468 196 I N 1.563 122.197 120.570 0.107 0.000 3.060 196 I HA 0.018 4.186 4.170 -0.003 0.000 0.285 196 I C 1.178 177.275 176.117 -0.034 0.000 1.190 196 I CA 0.569 61.828 61.300 -0.070 0.000 1.363 196 I CB 0.453 38.354 38.000 -0.165 0.000 1.396 196 I HN 0.607 nan 8.210 nan 0.000 0.607 197 I N 1.160 121.683 120.570 -0.078 0.000 4.967 197 I HA 0.299 4.468 4.170 -0.003 0.000 0.361 197 I C 0.392 176.469 176.117 -0.067 0.000 1.230 197 I CA 0.001 61.275 61.300 -0.043 0.000 1.420 197 I CB 1.116 39.116 38.000 -0.001 0.000 1.716 197 I HN 0.700 nan 8.210 nan 0.000 0.578 198 G N 1.332 110.072 108.800 -0.100 0.000 2.596 198 G HA2 0.483 4.441 3.960 -0.003 0.000 0.296 198 G HA3 0.483 4.441 3.960 -0.003 0.000 0.296 198 G C -1.449 173.384 174.900 -0.111 0.000 1.513 198 G CA -0.741 44.305 45.100 -0.090 0.000 0.851 198 G HN -0.082 nan 8.290 nan 0.000 0.548 199 R N 0.706 121.153 120.500 -0.088 0.000 2.288 199 R HA 0.538 4.877 4.340 -0.003 0.000 0.326 199 R C 0.899 177.158 176.300 -0.069 0.000 0.959 199 R CA -0.268 55.782 56.100 -0.083 0.000 0.834 199 R CB 1.726 31.984 30.300 -0.069 0.000 1.157 199 R HN 0.696 nan 8.270 nan 0.000 0.470 200 G N 0.727 109.486 108.800 -0.068 0.000 2.570 200 G HA2 0.176 4.135 3.960 -0.003 0.000 0.276 200 G HA3 0.176 4.135 3.960 -0.003 0.000 0.276 200 G C 0.833 175.666 174.900 -0.111 0.000 1.346 200 G CA -0.143 44.902 45.100 -0.091 0.000 1.034 200 G HN 0.631 nan 8.290 nan 0.000 0.512 201 G N -1.475 107.187 108.800 -0.229 0.000 2.492 201 G HA2 0.098 4.057 3.960 -0.003 0.000 0.214 201 G HA3 0.098 4.057 3.960 -0.003 0.000 0.214 201 G C 1.159 175.988 174.900 -0.118 0.000 1.147 201 G CA 0.342 45.289 45.100 -0.256 0.000 0.809 201 G HN 0.354 nan 8.290 nan 0.000 0.533 202 F N 0.858 120.817 119.950 0.016 0.000 2.619 202 F HA 0.429 4.954 4.527 -0.003 0.000 0.293 202 F C 1.469 177.272 175.800 0.005 0.000 1.119 202 F CA -0.187 57.821 58.000 0.013 0.000 1.445 202 F CB 0.026 39.038 39.000 0.019 0.000 1.119 202 F HN 0.282 nan 8.300 nan 0.000 0.573 203 G N -0.447 108.437 108.800 0.140 0.000 2.427 203 G HA2 0.427 4.385 3.960 -0.003 0.000 0.306 203 G HA3 0.427 4.385 3.960 -0.003 0.000 0.306 203 G C -1.621 173.288 174.900 0.015 0.000 1.280 203 G CA -0.863 44.284 45.100 0.078 0.000 0.837 203 G HN -0.080 nan 8.290 nan 0.000 0.482 204 E N -0.614 119.577 120.200 -0.015 0.000 2.235 204 E HA 0.626 4.974 4.350 -0.003 0.000 0.265 204 E C -1.036 175.484 176.600 -0.134 0.000 0.940 204 E CA -1.013 55.310 56.400 -0.128 0.000 0.819 204 E CB 2.274 31.817 29.700 -0.262 0.000 1.206 204 E HN 0.502 nan 8.360 nan 0.000 0.409 205 V N 2.180 121.972 119.914 -0.204 0.000 2.305 205 V HA 0.224 4.343 4.120 -0.003 0.000 0.275 205 V C -0.876 175.130 176.094 -0.148 0.000 1.020 205 V CA -0.817 61.424 62.300 -0.098 0.000 0.811 205 V CB -0.805 30.993 31.823 -0.041 0.000 1.031 205 V HN 0.510 nan 8.190 nan 0.000 0.439 206 Y N 1.829 122.135 120.300 0.010 0.000 2.314 206 Y HA 0.595 5.143 4.550 -0.003 0.000 0.334 206 Y C 1.278 177.196 175.900 0.031 0.000 1.266 206 Y CA 0.392 58.503 58.100 0.019 0.000 1.391 206 Y CB 0.886 39.349 38.460 0.005 0.000 1.306 206 Y HN 0.629 nan 8.280 nan 0.000 0.558 207 G N -0.416 108.526 108.800 0.237 0.000 2.412 207 G HA2 0.564 4.522 3.960 -0.003 0.000 0.318 207 G HA3 0.564 4.522 3.960 -0.003 0.000 0.318 207 G C -1.000 174.019 174.900 0.199 0.000 1.146 207 G CA -0.282 44.936 45.100 0.197 0.000 0.882 207 G HN 1.082 nan 8.290 nan 0.000 0.501 208 C N 0.031 119.444 119.300 0.188 0.000 3.253 208 C HA 0.904 5.362 4.460 -0.003 0.000 0.362 208 C C -1.004 174.098 174.990 0.187 0.000 1.487 208 C CA -1.274 57.797 59.018 0.089 0.000 1.179 208 C CB 1.280 29.051 27.740 0.051 0.000 1.660 208 C HN 0.977 nan 8.230 nan 0.000 0.438 209 R N 0.850 121.451 120.500 0.168 0.000 2.510 209 R HA 0.465 4.804 4.340 -0.003 0.000 0.287 209 R C -1.305 175.167 176.300 0.287 0.000 1.084 209 R CA -0.408 55.832 56.100 0.232 0.000 0.934 209 R CB 1.555 31.942 30.300 0.145 0.000 1.201 209 R HN 0.873 nan 8.270 nan 0.000 0.431 210 K N 2.541 123.131 120.400 0.316 0.000 2.383 210 K HA 0.150 4.468 4.320 -0.003 0.000 0.286 210 K C 0.900 177.487 176.600 -0.022 0.000 1.051 210 K CA 0.296 56.584 56.287 0.002 0.000 0.974 210 K CB 1.167 33.706 32.500 0.065 0.000 0.968 210 K HN 0.731 nan 8.250 nan 0.000 0.475 211 A N 4.201 126.963 122.820 -0.098 0.000 1.902 211 A HA -0.210 4.109 4.320 -0.003 0.000 0.217 211 A C 1.386 178.952 177.584 -0.031 0.000 1.181 211 A CA 1.852 53.859 52.037 -0.049 0.000 0.623 211 A CB -0.479 18.479 19.000 -0.069 0.000 0.818 211 A HN 0.989 nan 8.150 nan 0.000 0.443 212 D N -0.796 119.572 120.400 -0.053 0.000 2.973 212 D HA -0.258 4.381 4.640 -0.003 0.000 0.203 212 D C 2.009 178.332 176.300 0.037 0.000 1.096 212 D CA 3.291 57.295 54.000 0.006 0.000 0.876 212 D CB -0.336 40.490 40.800 0.044 0.000 0.979 212 D HN 0.655 nan 8.370 nan 0.000 0.495 213 T N -6.832 107.746 114.554 0.039 0.000 3.057 213 T HA 0.458 4.806 4.350 -0.003 0.000 0.254 213 T C 1.648 176.365 174.700 0.028 0.000 0.965 213 T CA 0.663 62.787 62.100 0.041 0.000 0.978 213 T CB 1.154 70.045 68.868 0.039 0.000 1.169 213 T HN 0.373 nan 8.240 nan 0.000 0.489 214 G N 1.419 110.241 108.800 0.036 0.000 2.201 214 G HA2 -0.194 3.764 3.960 -0.003 0.000 0.212 214 G HA3 -0.194 3.764 3.960 -0.003 0.000 0.212 214 G C 0.043 174.949 174.900 0.010 0.000 0.994 214 G CA -0.002 45.119 45.100 0.035 0.000 0.644 214 G HN 0.719 nan 8.290 nan 0.000 0.508 215 K N 1.917 122.303 120.400 -0.024 0.000 2.504 215 K HA 0.263 4.581 4.320 -0.003 0.000 0.278 215 K C 1.165 177.632 176.600 -0.223 0.000 1.025 215 K CA 0.340 56.502 56.287 -0.208 0.000 1.093 215 K CB 0.045 32.303 32.500 -0.402 0.000 0.873 215 K HN 0.185 nan 8.250 nan 0.000 0.483 216 M N 5.217 124.680 119.600 -0.228 0.000 2.217 216 M HA 0.147 4.625 4.480 -0.003 0.000 0.352 216 M C -0.501 175.696 176.300 -0.171 0.000 1.376 216 M CA 0.427 55.678 55.300 -0.082 0.000 1.107 216 M CB -0.098 32.477 32.600 -0.041 0.000 1.723 216 M HN 0.550 nan 8.290 nan 0.000 0.461 217 Y N 0.025 120.421 120.300 0.161 0.000 2.638 217 Y HA 0.703 5.251 4.550 -0.003 0.000 0.339 217 Y C -0.261 175.701 175.900 0.104 0.000 1.084 217 Y CA -1.294 56.895 58.100 0.149 0.000 1.068 217 Y CB 2.083 40.678 38.460 0.224 0.000 1.294 217 Y HN 0.678 nan 8.280 nan 0.000 0.480 218 A N 2.000 125.010 122.820 0.317 0.000 2.355 218 A HA 0.789 5.107 4.320 -0.003 0.000 0.324 218 A C -1.347 176.285 177.584 0.081 0.000 1.117 218 A CA -0.753 51.382 52.037 0.163 0.000 0.785 218 A CB 1.431 20.506 19.000 0.126 0.000 1.254 218 A HN 0.733 nan 8.150 nan 0.000 0.453 219 M N 2.486 122.120 119.600 0.056 0.000 2.142 219 M HA 0.405 4.883 4.480 -0.003 0.000 0.299 219 M C -1.036 175.317 176.300 0.087 0.000 0.960 219 M CA -0.318 54.984 55.300 0.004 0.000 0.920 219 M CB 1.193 33.741 32.600 -0.087 0.000 1.541 219 M HN 0.659 nan 8.290 nan 0.000 0.429 220 K N 5.394 125.856 120.400 0.104 0.000 2.292 220 K HA 0.488 4.807 4.320 -0.003 0.000 0.270 220 K C -1.734 174.945 176.600 0.132 0.000 1.062 220 K CA -0.512 55.864 56.287 0.149 0.000 0.916 220 K CB 0.545 33.173 32.500 0.212 0.000 1.166 220 K HN 0.856 nan 8.250 nan 0.000 0.458 221 C N 4.876 124.235 119.300 0.098 0.000 2.358 221 C HA 0.564 5.022 4.460 -0.003 0.000 0.342 221 C C -0.224 174.799 174.990 0.054 0.000 1.234 221 C CA -1.072 57.965 59.018 0.032 0.000 1.969 221 C CB -0.124 27.654 27.740 0.062 0.000 2.346 221 C HN 0.689 nan 8.230 nan 0.000 0.525 222 L N 2.527 123.745 121.223 -0.008 0.000 2.372 222 L HA 0.341 4.679 4.340 -0.003 0.000 0.273 222 L C -0.075 176.768 176.870 -0.045 0.000 0.989 222 L CA -0.095 54.764 54.840 0.033 0.000 0.841 222 L CB 0.975 43.059 42.059 0.042 0.000 1.225 222 L HN 0.711 nan 8.230 nan 0.000 0.414 223 D N 3.112 123.518 120.400 0.010 0.000 2.450 223 D HA -0.010 4.628 4.640 -0.003 0.000 0.247 223 D C 0.709 176.962 176.300 -0.079 0.000 1.162 223 D CA 0.273 54.259 54.000 -0.023 0.000 0.879 223 D CB 1.352 42.164 40.800 0.021 0.000 1.163 223 D HN 0.530 nan 8.370 nan 0.000 0.472 224 K N 2.710 123.050 120.400 -0.101 0.000 2.217 224 K HA -0.083 4.235 4.320 -0.003 0.000 0.202 224 K C 1.780 178.350 176.600 -0.050 0.000 1.051 224 K CA 0.720 56.947 56.287 -0.100 0.000 0.952 224 K CB 0.363 32.824 32.500 -0.065 0.000 0.736 224 K HN 0.362 nan 8.250 nan 0.000 0.453 225 K N 0.635 121.016 120.400 -0.032 0.000 2.148 225 K HA -0.078 4.241 4.320 -0.003 0.000 0.204 225 K C 2.087 178.673 176.600 -0.024 0.000 1.050 225 K CA 1.016 57.292 56.287 -0.018 0.000 0.942 225 K CB 0.024 32.522 32.500 -0.003 0.000 0.724 225 K HN 0.108 nan 8.250 nan 0.000 0.446 226 R N 0.646 121.132 120.500 -0.023 0.000 2.075 226 R HA 0.067 4.406 4.340 -0.003 0.000 0.226 226 R C 2.364 178.612 176.300 -0.088 0.000 1.114 226 R CA 0.797 56.899 56.100 0.003 0.000 0.972 226 R CB -0.354 29.995 30.300 0.080 0.000 0.869 226 R HN 0.108 nan 8.270 nan 0.000 0.437 227 I N 1.514 121.927 120.570 -0.262 0.000 2.118 227 I HA -0.353 3.816 4.170 -0.003 0.000 0.241 227 I C 2.679 178.632 176.117 -0.272 0.000 1.070 227 I CA 1.519 62.499 61.300 -0.534 0.000 1.327 227 I CB -0.266 37.455 38.000 -0.465 0.000 1.034 227 I HN 0.166 nan 8.210 nan 0.000 0.405 228 K N 0.534 120.852 120.400 -0.136 0.000 2.211 228 K HA -0.192 4.127 4.320 -0.003 0.000 0.203 228 K C 2.189 178.754 176.600 -0.057 0.000 1.050 228 K CA 1.158 57.398 56.287 -0.078 0.000 0.945 228 K CB 0.044 32.517 32.500 -0.046 0.000 0.732 228 K HN 0.278 nan 8.250 nan 0.000 0.451 229 M N 0.287 119.858 119.600 -0.049 0.000 2.134 229 M HA -0.084 4.394 4.480 -0.003 0.000 0.262 229 M C 1.283 177.582 176.300 -0.002 0.000 1.076 229 M CA 1.367 56.657 55.300 -0.016 0.000 1.143 229 M CB 0.179 32.780 32.600 0.002 0.000 1.346 229 M HN -0.109 nan 8.290 nan 0.000 0.421 230 K N 1.030 121.431 120.400 0.002 0.000 2.504 230 K HA -0.017 4.302 4.320 -0.003 0.000 0.195 230 K C 0.185 176.805 176.600 0.034 0.000 1.036 230 K CA 0.495 56.821 56.287 0.066 0.000 0.984 230 K CB -0.281 32.357 32.500 0.231 0.000 0.788 230 K HN 0.578 nan 8.250 nan 0.000 0.488 231 Q N -0.988 118.791 119.800 -0.035 0.000 2.468 231 Q HA -0.151 4.187 4.340 -0.003 0.000 0.289 231 Q C 0.493 176.478 176.000 -0.025 0.000 1.299 231 Q CA 0.480 56.263 55.803 -0.033 0.000 0.838 231 Q CB -2.295 26.444 28.738 0.001 0.000 1.195 231 Q HN 0.432 nan 8.270 nan 0.000 0.456 232 G N -0.283 108.435 108.800 -0.136 0.000 3.518 232 G HA2 0.216 4.175 3.960 -0.003 0.000 0.273 232 G HA3 0.216 4.175 3.960 -0.003 0.000 0.273 232 G C 0.712 175.535 174.900 -0.128 0.000 1.199 232 G CA -0.095 44.949 45.100 -0.093 0.000 0.899 232 G HN 0.317 nan 8.290 nan 0.000 0.533 233 E N -0.064 120.087 120.200 -0.081 0.000 2.047 233 E HA -0.090 4.259 4.350 -0.003 0.000 0.191 233 E C 2.543 179.171 176.600 0.047 0.000 0.987 233 E CA 1.586 57.977 56.400 -0.014 0.000 0.799 233 E CB -0.250 29.425 29.700 -0.041 0.000 0.752 233 E HN 0.243 nan 8.360 nan 0.000 0.449 234 T N 1.509 116.087 114.554 0.039 0.000 2.699 234 T HA -0.181 4.167 4.350 -0.003 0.000 0.268 234 T C 1.779 176.541 174.700 0.103 0.000 1.036 234 T CA 1.205 63.343 62.100 0.063 0.000 1.147 234 T CB -0.297 68.600 68.868 0.047 0.000 0.862 234 T HN 0.031 nan 8.240 nan 0.000 0.446 235 L N 1.090 122.390 121.223 0.128 0.000 2.056 235 L HA 0.177 4.515 4.340 -0.003 0.000 0.207 235 L C 2.556 179.567 176.870 0.235 0.000 1.078 235 L CA 1.702 56.653 54.840 0.185 0.000 0.749 235 L CB -1.022 41.195 42.059 0.263 0.000 0.901 235 L HN 0.219 nan 8.230 nan 0.000 0.433 236 A N -0.568 122.390 122.820 0.230 0.000 1.854 236 A HA -0.162 4.156 4.320 -0.003 0.000 0.214 236 A C 2.322 180.102 177.584 0.326 0.000 1.192 236 A CA 1.679 53.884 52.037 0.279 0.000 0.611 236 A CB -1.045 18.034 19.000 0.131 0.000 0.832 236 A HN 0.470 nan 8.150 nan 0.000 0.442 237 L N -0.018 121.365 121.223 0.266 0.000 1.991 237 L HA -0.331 4.007 4.340 -0.003 0.000 0.221 237 L C 2.438 179.459 176.870 0.251 0.000 1.079 237 L CA 2.534 57.540 54.840 0.277 0.000 0.778 237 L CB -0.439 41.732 42.059 0.186 0.000 0.893 237 L HN 0.588 nan 8.230 nan 0.000 0.437 238 N N -0.355 118.460 118.700 0.192 0.000 2.069 238 N HA -0.288 4.451 4.740 -0.003 0.000 0.191 238 N C 1.790 177.396 175.510 0.161 0.000 1.031 238 N CA 1.876 55.016 53.050 0.151 0.000 0.852 238 N CB -0.120 38.436 38.487 0.114 0.000 1.018 238 N HN 0.385 nan 8.380 nan 0.000 0.423 239 E N -0.226 120.088 120.200 0.191 0.000 2.049 239 E HA -0.259 4.089 4.350 -0.003 0.000 0.198 239 E C 2.019 178.694 176.600 0.124 0.000 1.007 239 E CA 0.951 57.430 56.400 0.131 0.000 0.809 239 E CB -0.018 29.759 29.700 0.129 0.000 0.749 239 E HN 0.203 nan 8.360 nan 0.000 0.450 240 R N 0.486 121.174 120.500 0.313 0.000 2.075 240 R HA -0.121 4.218 4.340 -0.003 0.000 0.232 240 R C 2.255 178.640 176.300 0.142 0.000 1.126 240 R CA 0.927 57.211 56.100 0.307 0.000 0.963 240 R CB -0.436 30.066 30.300 0.337 0.000 0.858 240 R HN 0.286 nan 8.270 nan 0.000 0.435 241 I N 0.861 121.518 120.570 0.145 0.000 2.208 241 I HA -0.291 3.877 4.170 -0.003 0.000 0.245 241 I C 2.327 178.492 176.117 0.080 0.000 1.097 241 I CA 1.298 62.657 61.300 0.099 0.000 1.363 241 I CB -0.987 37.075 38.000 0.103 0.000 1.051 241 I HN 0.138 nan 8.210 nan 0.000 0.413 242 M N -0.169 119.483 119.600 0.086 0.000 2.236 242 M HA -0.059 4.420 4.480 -0.003 0.000 0.266 242 M C 2.455 178.788 176.300 0.055 0.000 1.070 242 M CA 1.231 56.578 55.300 0.078 0.000 1.137 242 M CB -0.840 31.814 32.600 0.091 0.000 1.378 242 M HN 0.210 nan 8.290 nan 0.000 0.426 243 L N 0.306 121.543 121.223 0.024 0.000 2.191 243 L HA -0.176 4.162 4.340 -0.003 0.000 0.212 243 L C 2.608 179.487 176.870 0.015 0.000 1.103 243 L CA 1.333 56.167 54.840 -0.010 0.000 0.769 243 L CB -0.546 41.458 42.059 -0.093 0.000 0.908 243 L HN 0.399 nan 8.230 nan 0.000 0.438 244 S N -0.779 114.938 115.700 0.028 0.000 2.446 244 S HA -0.004 4.465 4.470 -0.003 0.000 0.225 244 S C 1.826 176.443 174.600 0.028 0.000 1.016 244 S CA 0.184 58.398 58.200 0.024 0.000 0.943 244 S CB -0.273 62.939 63.200 0.021 0.000 0.786 244 S HN 0.363 nan 8.310 nan 0.000 0.508 245 L N 0.772 122.016 121.223 0.036 0.000 2.291 245 L HA 0.129 4.467 4.340 -0.003 0.000 0.214 245 L C 2.191 179.077 176.870 0.027 0.000 1.120 245 L CA 0.568 55.426 54.840 0.029 0.000 0.799 245 L CB -0.211 41.873 42.059 0.041 0.000 0.925 245 L HN 0.279 nan 8.230 nan 0.000 0.446 246 V N -2.059 117.890 119.914 0.059 0.000 3.431 246 V HA -0.003 4.115 4.120 -0.003 0.000 0.253 246 V C 1.941 178.139 176.094 0.174 0.000 1.184 246 V CA 0.811 63.180 62.300 0.116 0.000 1.104 246 V CB 0.894 32.786 31.823 0.115 0.000 0.799 246 V HN 0.262 nan 8.190 nan 0.000 0.462 247 S N 0.370 116.123 115.700 0.088 0.000 2.603 247 S HA 0.011 4.479 4.470 -0.003 0.000 0.220 247 S C 1.025 175.664 174.600 0.065 0.000 0.967 247 S CA 0.482 58.718 58.200 0.060 0.000 0.920 247 S CB -0.317 62.893 63.200 0.017 0.000 0.773 247 S HN 0.786 nan 8.310 nan 0.000 0.529 248 T N -0.088 114.517 114.554 0.085 0.000 2.910 248 T HA 0.566 4.914 4.350 -0.003 0.000 0.293 248 T C 0.628 175.406 174.700 0.129 0.000 1.015 248 T CA -0.031 62.111 62.100 0.070 0.000 1.094 248 T CB 1.170 70.062 68.868 0.039 0.000 0.968 248 T HN 0.483 nan 8.240 nan 0.000 0.521 249 G N 2.181 111.035 108.800 0.090 0.000 2.828 249 G HA2 -0.150 3.809 3.960 -0.003 0.000 0.262 249 G HA3 -0.150 3.809 3.960 -0.003 0.000 0.262 249 G C -0.287 174.658 174.900 0.075 0.000 1.033 249 G CA -0.408 44.764 45.100 0.121 0.000 1.248 249 G HN 1.103 nan 8.290 nan 0.000 0.551 250 D N 0.081 120.483 120.400 0.003 0.000 4.599 250 D HA -0.041 4.598 4.640 -0.003 0.000 0.245 250 D C 0.781 177.000 176.300 -0.135 0.000 1.474 250 D CA 1.305 55.261 54.000 -0.074 0.000 0.960 250 D CB -0.124 40.628 40.800 -0.079 0.000 1.280 250 D HN 0.648 nan 8.370 nan 0.000 0.716 251 C N 6.921 126.074 119.300 -0.245 0.000 2.251 251 C HA 0.399 4.857 4.460 -0.003 0.000 0.323 251 C C -1.128 173.561 174.990 -0.501 0.000 1.241 251 C CA -2.039 56.735 59.018 -0.407 0.000 1.601 251 C CB 0.583 27.840 27.740 -0.805 0.000 2.251 251 C HN 0.445 nan 8.230 nan 0.000 0.488 252 P HA -0.050 nan 4.420 nan 0.000 0.219 252 P C 0.321 176.987 177.300 -1.058 0.000 1.146 252 P CA 1.534 63.946 63.100 -1.147 0.000 0.808 252 P CB -0.034 30.410 31.700 -2.094 0.000 0.779 253 F N -1.573 118.250 119.950 -0.212 0.000 2.708 253 F HA 0.357 4.882 4.527 -0.003 0.000 0.300 253 F C 0.732 176.436 175.800 -0.159 0.000 1.118 253 F CA -0.330 57.581 58.000 -0.149 0.000 1.307 253 F CB -0.117 38.816 39.000 -0.111 0.000 0.986 253 F HN -0.227 nan 8.300 nan 0.000 0.522 254 I N -0.284 120.216 120.570 -0.118 0.000 2.722 254 I HA 0.277 4.445 4.170 -0.003 0.000 0.295 254 I C -0.816 175.234 176.117 -0.112 0.000 1.161 254 I CA -1.248 59.983 61.300 -0.116 0.000 1.032 254 I CB 2.636 40.561 38.000 -0.126 0.000 1.244 254 I HN -0.429 nan 8.210 nan 0.000 0.421 255 V N 4.406 124.270 119.914 -0.083 0.000 2.415 255 V HA 0.143 4.261 4.120 -0.003 0.000 0.267 255 V C 0.093 176.150 176.094 -0.062 0.000 1.042 255 V CA -0.095 62.168 62.300 -0.062 0.000 1.000 255 V CB 0.164 31.959 31.823 -0.046 0.000 1.015 255 V HN 0.776 nan 8.190 nan 0.000 0.478 256 C N 5.414 124.685 119.300 -0.049 0.000 2.423 256 C HA 0.650 5.108 4.460 -0.003 0.000 0.378 256 C C 0.276 175.257 174.990 -0.014 0.000 1.244 256 C CA -0.881 58.115 59.018 -0.037 0.000 1.978 256 C CB 1.646 29.366 27.740 -0.033 0.000 2.252 256 C HN 0.841 nan 8.230 nan 0.000 0.526 257 M N 0.839 120.429 119.600 -0.016 0.000 2.436 257 M HA 0.278 4.756 4.480 -0.003 0.000 0.331 257 M C 0.272 176.560 176.300 -0.020 0.000 1.135 257 M CA 0.076 55.376 55.300 0.000 0.000 0.987 257 M CB 1.940 34.542 32.600 0.004 0.000 1.687 257 M HN 0.857 nan 8.290 nan 0.000 0.445 258 S N 2.685 118.349 115.700 -0.059 0.000 2.545 258 S HA 0.227 4.696 4.470 -0.003 0.000 0.232 258 S C -0.634 173.701 174.600 -0.442 0.000 1.070 258 S CA 0.274 58.303 58.200 -0.284 0.000 0.923 258 S CB 0.363 63.319 63.200 -0.407 0.000 0.806 258 S HN 0.728 nan 8.310 nan 0.000 0.506 259 Y N -0.026 120.314 120.300 0.067 0.000 2.705 259 Y HA 0.801 5.349 4.550 -0.003 0.000 0.332 259 Y C -0.342 175.638 175.900 0.133 0.000 1.157 259 Y CA -1.394 56.782 58.100 0.127 0.000 1.091 259 Y CB 1.355 39.950 38.460 0.224 0.000 1.301 259 Y HN 0.082 nan 8.280 nan 0.000 0.488 260 A N 0.985 124.004 122.820 0.331 0.000 2.566 260 A HA 0.824 5.143 4.320 -0.003 0.000 0.297 260 A C -1.802 175.933 177.584 0.251 0.000 1.059 260 A CA -0.633 51.453 52.037 0.081 0.000 0.691 260 A CB 1.006 19.878 19.000 -0.215 0.000 1.282 260 A HN 0.897 nan 8.150 nan 0.000 0.401 261 F N -0.693 119.323 119.950 0.111 0.000 2.817 261 F HA 0.855 5.380 4.527 -0.003 0.000 0.317 261 F C -0.836 175.095 175.800 0.219 0.000 1.168 261 F CA -0.790 57.314 58.000 0.174 0.000 0.911 261 F CB 0.774 39.830 39.000 0.092 0.000 1.337 261 F HN 0.968 nan 8.300 nan 0.000 0.464 262 H N -1.225 118.028 119.070 0.305 0.000 2.797 262 H HA 0.857 5.412 4.556 -0.003 0.000 0.372 262 H C -0.942 174.486 175.328 0.168 0.000 1.168 262 H CA -0.213 55.886 56.048 0.085 0.000 1.163 262 H CB 2.103 31.860 29.762 -0.008 0.000 1.778 262 H HN 0.965 nan 8.280 nan 0.000 0.551 263 T N -1.282 113.286 114.554 0.024 0.000 2.888 263 T HA 0.342 4.690 4.350 -0.003 0.000 0.288 263 T C -2.049 172.701 174.700 0.083 0.000 1.063 263 T CA -2.439 59.654 62.100 -0.013 0.000 1.010 263 T CB 1.456 70.343 68.868 0.031 0.000 1.214 263 T HN 0.421 nan 8.240 nan 0.000 0.533 264 P HA -0.039 nan 4.420 nan 0.000 0.218 264 P C 0.398 177.728 177.300 0.051 0.000 1.146 264 P CA 1.517 64.663 63.100 0.078 0.000 0.813 264 P CB -0.089 31.636 31.700 0.041 0.000 0.778 265 D N -3.546 116.867 120.400 0.022 0.000 2.473 265 D HA 0.086 4.725 4.640 -0.003 0.000 0.230 265 D C 0.380 176.657 176.300 -0.039 0.000 1.097 265 D CA 0.037 54.035 54.000 -0.002 0.000 0.861 265 D CB 0.174 40.976 40.800 0.004 0.000 1.114 265 D HN -0.009 nan 8.370 nan 0.000 0.500 266 K N 0.767 121.135 120.400 -0.053 0.000 2.501 266 K HA 0.431 4.749 4.320 -0.003 0.000 0.252 266 K C -1.262 175.229 176.600 -0.183 0.000 0.934 266 K CA -0.661 55.562 56.287 -0.106 0.000 0.797 266 K CB 2.968 35.434 32.500 -0.057 0.000 1.270 266 K HN -0.028 nan 8.250 nan 0.000 0.431 267 L N 2.274 123.315 121.223 -0.302 0.000 2.257 267 L HA 0.315 4.654 4.340 -0.003 0.000 0.290 267 L C -0.060 176.561 176.870 -0.415 0.000 1.044 267 L CA -0.521 54.068 54.840 -0.418 0.000 0.810 267 L CB 1.319 42.984 42.059 -0.657 0.000 1.193 267 L HN 0.548 nan 8.230 nan 0.000 0.425 268 S N 2.595 117.935 115.700 -0.599 0.000 2.578 268 S HA 0.691 5.159 4.470 -0.003 0.000 0.283 268 S C -0.712 173.547 174.600 -0.568 0.000 1.195 268 S CA -0.418 57.378 58.200 -0.672 0.000 1.050 268 S CB 1.272 63.727 63.200 -1.241 0.000 1.012 268 S HN 0.227 nan 8.310 nan 0.000 0.511 269 F N 1.628 121.448 119.950 -0.216 0.000 2.547 269 F HA 0.508 5.034 4.527 -0.003 0.000 0.316 269 F C -0.516 175.223 175.800 -0.103 0.000 1.121 269 F CA -1.074 56.864 58.000 -0.103 0.000 0.911 269 F CB 1.299 40.281 39.000 -0.030 0.000 1.179 269 F HN 0.284 nan 8.300 nan 0.000 0.443 270 I N 5.808 126.477 120.570 0.165 0.000 2.354 270 I HA 0.435 4.603 4.170 -0.003 0.000 0.286 270 I C -0.443 175.704 176.117 0.049 0.000 1.007 270 I CA -0.476 60.848 61.300 0.040 0.000 1.167 270 I CB 0.761 38.791 38.000 0.049 0.000 1.320 270 I HN 0.422 nan 8.210 nan 0.000 0.458 271 L N 4.077 125.340 121.223 0.067 0.000 2.301 271 L HA 0.542 4.880 4.340 -0.003 0.000 0.264 271 L C 0.038 177.023 176.870 0.192 0.000 1.016 271 L CA -1.156 53.735 54.840 0.085 0.000 0.821 271 L CB 1.629 43.707 42.059 0.033 0.000 1.346 271 L HN 0.362 nan 8.230 nan 0.000 0.429 272 D N 1.691 122.185 120.400 0.156 0.000 2.472 272 D HA 0.138 4.776 4.640 -0.003 0.000 0.237 272 D C -0.255 176.119 176.300 0.123 0.000 1.141 272 D CA 0.099 54.193 54.000 0.156 0.000 0.875 272 D CB 1.306 42.135 40.800 0.048 0.000 1.192 272 D HN 0.123 nan 8.370 nan 0.000 0.450 273 L N 2.872 124.168 121.223 0.121 0.000 2.395 273 L HA 0.342 4.681 4.340 -0.003 0.000 0.269 273 L C -0.667 176.228 176.870 0.042 0.000 1.133 273 L CA 0.070 54.963 54.840 0.089 0.000 0.812 273 L CB 0.654 42.769 42.059 0.093 0.000 1.125 273 L HN 0.241 nan 8.230 nan 0.000 0.452 274 M N 4.968 124.588 119.600 0.033 0.000 2.221 274 M HA 0.259 4.737 4.480 -0.003 0.000 0.259 274 M C -0.368 175.940 176.300 0.013 0.000 1.001 274 M CA -0.197 55.112 55.300 0.016 0.000 1.009 274 M CB 1.575 34.181 32.600 0.010 0.000 1.939 274 M HN 0.635 nan 8.290 nan 0.000 0.477 275 N N 0.852 119.557 118.700 0.008 0.000 2.409 275 N HA 0.031 4.770 4.740 -0.003 0.000 0.174 275 N C 1.330 176.845 175.510 0.009 0.000 1.037 275 N CA 0.584 53.639 53.050 0.009 0.000 0.898 275 N CB 0.795 39.286 38.487 0.007 0.000 1.010 275 N HN 0.865 nan 8.380 nan 0.000 0.445 276 G N 0.755 109.562 108.800 0.011 0.000 3.332 276 G HA2 0.379 4.337 3.960 -0.003 0.000 0.242 276 G HA3 0.379 4.337 3.960 -0.003 0.000 0.242 276 G C 0.825 175.704 174.900 -0.034 0.000 1.276 276 G CA 0.308 45.423 45.100 0.024 0.000 0.988 276 G HN 0.427 nan 8.290 nan 0.000 0.517 277 G N 0.360 109.144 108.800 -0.027 0.000 2.796 277 G HA2 -0.173 3.785 3.960 -0.003 0.000 0.226 277 G HA3 -0.173 3.785 3.960 -0.003 0.000 0.226 277 G C -0.227 174.641 174.900 -0.052 0.000 1.381 277 G CA -0.175 44.912 45.100 -0.023 0.000 0.867 277 G HN 0.598 nan 8.290 nan 0.000 0.552 278 D N -0.856 119.572 120.400 0.046 0.000 2.437 278 D HA 0.424 5.063 4.640 -0.003 0.000 0.259 278 D C 1.631 177.941 176.300 0.018 0.000 1.118 278 D CA -0.781 53.234 54.000 0.026 0.000 1.017 278 D CB 1.351 42.200 40.800 0.082 0.000 1.120 278 D HN 0.325 nan 8.370 nan 0.000 0.541 279 L N -0.522 120.681 121.223 -0.033 0.000 2.313 279 L HA -0.117 4.221 4.340 -0.003 0.000 0.214 279 L C 2.387 179.315 176.870 0.097 0.000 1.119 279 L CA 0.467 55.271 54.840 -0.060 0.000 0.809 279 L CB -0.497 41.402 42.059 -0.267 0.000 0.933 279 L HN 0.530 nan 8.230 nan 0.000 0.449 280 H N -0.801 118.309 119.070 0.066 0.000 2.457 280 H HA -0.241 4.313 4.556 -0.003 0.000 0.294 280 H C 1.833 177.267 175.328 0.178 0.000 1.064 280 H CA 1.604 57.722 56.048 0.116 0.000 1.330 280 H CB 0.339 30.164 29.762 0.105 0.000 1.395 280 H HN 0.421 nan 8.280 nan 0.000 0.541 281 Y N -0.018 120.348 120.300 0.109 0.000 2.510 281 Y HA 0.014 4.562 4.550 -0.003 0.000 0.273 281 Y C 1.371 177.410 175.900 0.232 0.000 1.119 281 Y CA 0.650 58.824 58.100 0.124 0.000 1.286 281 Y CB -0.000 38.570 38.460 0.183 0.000 1.061 281 Y HN 0.163 nan 8.280 nan 0.000 0.542 282 H N -1.169 117.824 119.070 -0.129 0.000 2.562 282 H HA 0.092 4.647 4.556 -0.003 0.000 0.267 282 H C 1.679 176.992 175.328 -0.025 0.000 0.959 282 H CA 0.693 56.672 56.048 -0.116 0.000 1.204 282 H CB 0.184 29.996 29.762 0.084 0.000 1.430 282 H HN 0.325 nan 8.280 nan 0.000 0.545 283 L N -0.130 121.156 121.223 0.105 0.000 2.179 283 L HA -0.049 4.289 4.340 -0.003 0.000 0.208 283 L C 2.438 179.247 176.870 -0.101 0.000 1.096 283 L CA 1.274 56.154 54.840 0.068 0.000 0.779 283 L CB -0.714 41.416 42.059 0.118 0.000 0.922 283 L HN 0.198 nan 8.230 nan 0.000 0.443 284 S N -1.159 114.418 115.700 -0.204 0.000 2.359 284 S HA -0.228 4.241 4.470 -0.003 0.000 0.224 284 S C 1.852 176.299 174.600 -0.255 0.000 1.035 284 S CA 1.583 59.639 58.200 -0.241 0.000 1.018 284 S CB -0.108 62.937 63.200 -0.259 0.000 0.876 284 S HN 0.596 nan 8.310 nan 0.000 0.448 285 Q N -1.242 118.335 119.800 -0.371 0.000 2.376 285 Q HA 0.049 4.387 4.340 -0.003 0.000 0.206 285 Q C 1.858 177.735 176.000 -0.206 0.000 0.921 285 Q CA 0.752 56.367 55.803 -0.312 0.000 0.911 285 Q CB -0.132 28.349 28.738 -0.429 0.000 1.032 285 Q HN 0.775 nan 8.270 nan 0.000 0.510 286 H N -0.183 118.700 119.070 -0.313 0.000 2.506 286 H HA 0.172 4.726 4.556 -0.003 0.000 0.289 286 H C 0.581 175.695 175.328 -0.356 0.000 1.009 286 H CA 1.741 57.591 56.048 -0.330 0.000 1.303 286 H CB 0.842 30.382 29.762 -0.371 0.000 1.453 286 H HN 0.195 nan 8.280 nan 0.000 0.526 287 G N 0.816 109.551 108.800 -0.107 0.000 2.631 287 G HA2 -0.164 3.795 3.960 -0.003 0.000 0.504 287 G HA3 -0.164 3.795 3.960 -0.003 0.000 0.504 287 G C -0.288 174.524 174.900 -0.146 0.000 1.306 287 G CA -0.164 44.857 45.100 -0.131 0.000 0.897 287 G HN 0.710 nan 8.290 nan 0.000 0.520 288 V N -1.729 118.121 119.914 -0.107 0.000 2.999 288 V HA 0.605 4.723 4.120 -0.003 0.000 0.307 288 V C 0.703 176.757 176.094 -0.067 0.000 1.084 288 V CA -0.217 62.058 62.300 -0.041 0.000 1.155 288 V CB 0.326 32.140 31.823 -0.014 0.000 0.975 288 V HN 0.870 nan 8.190 nan 0.000 0.490 289 F N 1.897 121.889 119.950 0.069 0.000 2.379 289 F HA 0.516 5.042 4.527 -0.003 0.000 0.332 289 F C 1.118 176.957 175.800 0.064 0.000 1.096 289 F CA -0.078 57.975 58.000 0.088 0.000 1.105 289 F CB 1.554 40.585 39.000 0.052 0.000 1.189 289 F HN 0.800 nan 8.300 nan 0.000 0.515 290 S N 1.506 117.359 115.700 0.254 0.000 2.558 290 S HA -0.052 4.416 4.470 -0.003 0.000 0.288 290 S C 1.364 176.036 174.600 0.119 0.000 1.318 290 S CA -0.330 57.954 58.200 0.139 0.000 1.056 290 S CB 0.589 63.848 63.200 0.099 0.000 0.853 290 S HN 0.866 nan 8.310 nan 0.000 0.505 291 E N 3.385 123.622 120.200 0.060 0.000 2.197 291 E HA -0.277 4.071 4.350 -0.003 0.000 0.205 291 E C 1.872 178.475 176.600 0.004 0.000 1.029 291 E CA 1.666 58.090 56.400 0.040 0.000 0.828 291 E CB -0.489 29.213 29.700 0.003 0.000 0.737 291 E HN 0.870 nan 8.360 nan 0.000 0.464 292 A N 0.325 123.126 122.820 -0.032 0.000 2.067 292 A HA -0.122 4.197 4.320 -0.003 0.000 0.217 292 A C 1.560 179.118 177.584 -0.042 0.000 1.156 292 A CA 1.399 53.384 52.037 -0.086 0.000 0.683 292 A CB 0.005 18.950 19.000 -0.092 0.000 0.808 292 A HN 0.226 nan 8.150 nan 0.000 0.455 293 D N -1.071 119.347 120.400 0.031 0.000 2.277 293 D HA -0.045 4.593 4.640 -0.003 0.000 0.209 293 D C 1.916 178.240 176.300 0.040 0.000 0.970 293 D CA 0.874 54.892 54.000 0.030 0.000 0.874 293 D CB -0.241 40.674 40.800 0.191 0.000 0.982 293 D HN 0.441 nan 8.370 nan 0.000 0.504 294 M N 0.893 120.570 119.600 0.129 0.000 2.254 294 M HA -0.070 4.409 4.480 -0.003 0.000 0.265 294 M C 2.024 178.441 176.300 0.195 0.000 1.066 294 M CA 1.096 56.498 55.300 0.171 0.000 1.123 294 M CB -0.088 32.595 32.600 0.138 0.000 1.388 294 M HN -0.169 nan 8.290 nan 0.000 0.425 295 R N -0.034 120.581 120.500 0.191 0.000 2.139 295 R HA -0.215 4.123 4.340 -0.003 0.000 0.243 295 R C 1.983 178.368 176.300 0.141 0.000 1.145 295 R CA 2.165 58.400 56.100 0.226 0.000 0.976 295 R CB -0.859 29.400 30.300 -0.069 0.000 0.866 295 R HN 0.499 nan 8.270 nan 0.000 0.449 296 F N -0.248 119.606 119.950 -0.159 0.000 2.128 296 F HA -0.101 4.425 4.527 -0.002 0.000 0.295 296 F C 1.219 176.889 175.800 -0.215 0.000 1.100 296 F CA 1.154 58.996 58.000 -0.262 0.000 1.260 296 F CB -0.272 38.484 39.000 -0.406 0.000 1.009 296 F HN -0.027 nan 8.300 nan 0.000 0.476 297 Y N 0.797 121.109 120.300 0.020 0.000 2.145 297 Y HA -0.119 4.429 4.550 -0.003 0.000 0.286 297 Y C 2.720 178.564 175.900 -0.093 0.000 1.145 297 Y CA 1.024 59.060 58.100 -0.106 0.000 1.148 297 Y CB -1.626 36.790 38.460 -0.072 0.000 0.981 297 Y HN 0.172 nan 8.280 nan 0.000 0.507 298 A N 0.530 123.455 122.820 0.174 0.000 1.903 298 A HA -0.269 4.050 4.320 -0.003 0.000 0.219 298 A C 2.519 180.172 177.584 0.115 0.000 1.191 298 A CA 2.578 54.744 52.037 0.215 0.000 0.638 298 A CB -1.421 17.834 19.000 0.426 0.000 0.823 298 A HN 0.446 nan 8.150 nan 0.000 0.451 299 A N -0.772 122.049 122.820 0.001 0.000 1.940 299 A HA -0.184 4.134 4.320 -0.003 0.000 0.219 299 A C 1.994 179.437 177.584 -0.234 0.000 1.176 299 A CA 1.726 53.658 52.037 -0.175 0.000 0.631 299 A CB -0.440 18.274 19.000 -0.477 0.000 0.814 299 A HN 0.674 nan 8.150 nan 0.000 0.446 300 E N -0.430 119.546 120.200 -0.373 0.000 2.021 300 E HA -0.095 4.253 4.350 -0.003 0.000 0.189 300 E C 1.945 178.322 176.600 -0.371 0.000 0.980 300 E CA 0.845 56.901 56.400 -0.574 0.000 0.803 300 E CB -0.295 29.195 29.700 -0.350 0.000 0.766 300 E HN 0.459 nan 8.360 nan 0.000 0.449 301 I N 1.479 121.974 120.570 -0.126 0.000 2.229 301 I HA -0.303 3.866 4.170 -0.003 0.000 0.250 301 I C 2.385 178.481 176.117 -0.035 0.000 1.096 301 I CA 1.507 62.777 61.300 -0.050 0.000 1.358 301 I CB -0.934 37.075 38.000 0.015 0.000 1.047 301 I HN 0.152 nan 8.210 nan 0.000 0.422 302 I N -0.364 120.211 120.570 0.009 0.000 2.617 302 I HA -0.201 3.967 4.170 -0.003 0.000 0.256 302 I C 2.371 178.512 176.117 0.040 0.000 1.167 302 I CA 0.591 61.958 61.300 0.112 0.000 1.469 302 I CB -0.081 37.982 38.000 0.105 0.000 1.098 302 I HN 0.123 nan 8.210 nan 0.000 0.436 303 L N 0.060 121.248 121.223 -0.058 0.000 2.217 303 L HA -0.029 4.309 4.340 -0.003 0.000 0.211 303 L C 2.544 179.462 176.870 0.080 0.000 1.107 303 L CA 1.129 55.962 54.840 -0.011 0.000 0.783 303 L CB -0.884 41.083 42.059 -0.153 0.000 0.919 303 L HN 0.298 nan 8.230 nan 0.000 0.442 304 G N -0.048 108.761 108.800 0.015 0.000 2.421 304 G HA2 -0.140 3.819 3.960 -0.003 0.000 0.217 304 G HA3 -0.140 3.819 3.960 -0.003 0.000 0.217 304 G C 1.626 176.490 174.900 -0.060 0.000 1.143 304 G CA 0.189 45.321 45.100 0.053 0.000 0.784 304 G HN 0.174 nan 8.290 nan 0.000 0.541 305 L N -0.050 121.084 121.223 -0.148 0.000 2.109 305 L HA 0.002 4.340 4.340 -0.003 0.000 0.207 305 L C 2.730 179.325 176.870 -0.458 0.000 1.086 305 L CA 1.239 55.824 54.840 -0.424 0.000 0.760 305 L CB -0.336 41.436 42.059 -0.479 0.000 0.910 305 L HN 0.345 nan 8.230 nan 0.000 0.437 306 E N -0.399 119.745 120.200 -0.094 0.000 2.085 306 E HA -0.311 4.037 4.350 -0.003 0.000 0.194 306 E C 2.072 178.691 176.600 0.031 0.000 0.994 306 E CA 1.419 57.835 56.400 0.027 0.000 0.801 306 E CB 0.023 29.765 29.700 0.070 0.000 0.743 306 E HN 0.435 nan 8.360 nan 0.000 0.453 307 H N 0.001 119.055 119.070 -0.026 0.000 2.290 307 H HA -0.101 4.453 4.556 -0.003 0.000 0.298 307 H C 2.012 177.323 175.328 -0.028 0.000 1.087 307 H CA 2.350 58.398 56.048 0.000 0.000 1.291 307 H CB -0.046 29.741 29.762 0.040 0.000 1.369 307 H HN 0.154 nan 8.280 nan 0.000 0.492 308 M N -1.102 118.501 119.600 0.004 0.000 2.296 308 M HA -0.141 4.337 4.480 -0.003 0.000 0.265 308 M C 1.564 177.974 176.300 0.183 0.000 1.064 308 M CA 1.623 56.947 55.300 0.040 0.000 1.109 308 M CB -0.128 32.513 32.600 0.068 0.000 1.396 308 M HN 0.512 nan 8.290 nan 0.000 0.430 309 H N -1.363 117.741 119.070 0.056 0.000 2.544 309 H HA 0.094 4.649 4.556 -0.003 0.000 0.269 309 H C 1.299 176.624 175.328 -0.005 0.000 0.970 309 H CA 0.318 56.453 56.048 0.144 0.000 1.219 309 H CB 0.048 29.907 29.762 0.163 0.000 1.421 309 H HN 0.521 nan 8.280 nan 0.000 0.555 310 N N 0.806 119.486 118.700 -0.033 0.000 2.354 310 N HA -0.023 4.716 4.740 -0.003 0.000 0.179 310 N C 1.164 176.301 175.510 -0.623 0.000 1.021 310 N CA 0.298 53.203 53.050 -0.241 0.000 0.887 310 N CB 0.242 38.614 38.487 -0.191 0.000 0.974 310 N HN 0.167 nan 8.380 nan 0.000 0.437 311 R N 0.125 120.331 120.500 -0.490 0.000 2.466 311 R HA 0.215 4.553 4.340 -0.003 0.000 0.279 311 R C -0.620 175.483 176.300 -0.328 0.000 0.976 311 R CA -0.189 55.600 56.100 -0.519 0.000 1.081 311 R CB -0.065 30.055 30.300 -0.300 0.000 1.215 311 R HN 0.153 nan 8.270 nan 0.000 0.546 312 F N -1.158 118.725 119.950 -0.113 0.000 3.058 312 F HA -0.234 4.291 4.527 -0.003 0.000 0.295 312 F C -0.565 175.188 175.800 -0.078 0.000 0.875 312 F CA -0.296 57.425 58.000 -0.464 0.000 1.150 312 F CB -1.590 37.048 39.000 -0.603 0.000 1.175 312 F HN -0.161 nan 8.300 nan 0.000 0.599 313 V N 1.242 121.411 119.914 0.426 0.000 2.444 313 V HA 0.442 4.560 4.120 -0.003 0.000 0.294 313 V C 0.194 176.619 176.094 0.551 0.000 1.022 313 V CA -0.988 61.586 62.300 0.456 0.000 0.850 313 V CB 1.820 33.799 31.823 0.260 0.000 0.992 313 V HN 0.043 nan 8.190 nan 0.000 0.426 314 V N 5.121 125.278 119.914 0.404 0.000 2.488 314 V HA 0.118 4.236 4.120 -0.003 0.000 0.277 314 V C 0.808 177.044 176.094 0.237 0.000 1.046 314 V CA -0.083 62.326 62.300 0.182 0.000 0.986 314 V CB 0.576 32.371 31.823 -0.047 0.000 0.989 314 V HN 0.872 nan 8.190 nan 0.000 0.475 315 Y N 4.867 125.227 120.300 0.099 0.000 2.153 315 Y HA -0.068 4.481 4.550 -0.003 0.000 0.289 315 Y C 2.084 178.004 175.900 0.033 0.000 1.127 315 Y CA 1.626 59.756 58.100 0.049 0.000 1.131 315 Y CB 0.012 38.475 38.460 0.005 0.000 0.995 315 Y HN 0.733 nan 8.280 nan 0.000 0.505 316 R N -1.660 118.810 120.500 -0.049 0.000 3.621 316 R HA -0.251 4.088 4.340 -0.003 0.000 0.410 316 R C 0.143 176.309 176.300 -0.224 0.000 0.541 316 R CA 1.498 57.523 56.100 -0.124 0.000 1.518 316 R CB -2.058 28.193 30.300 -0.081 0.000 2.022 316 R HN 0.359 nan 8.270 nan 0.000 0.356 317 D N 0.975 121.046 120.400 -0.548 0.000 2.895 317 D HA 0.192 4.830 4.640 -0.003 0.000 0.258 317 D C -0.799 175.375 176.300 -0.210 0.000 1.311 317 D CA -0.327 53.423 54.000 -0.415 0.000 0.843 317 D CB 0.242 40.752 40.800 -0.485 0.000 1.055 317 D HN -0.033 nan 8.370 nan 0.000 0.486 318 L N 2.202 123.437 121.223 0.020 0.000 2.418 318 L HA 0.297 4.635 4.340 -0.003 0.000 0.274 318 L C 0.129 176.905 176.870 -0.158 0.000 1.135 318 L CA 0.595 55.527 54.840 0.153 0.000 0.870 318 L CB -0.273 41.882 42.059 0.160 0.000 1.154 318 L HN 0.205 nan 8.230 nan 0.000 0.462 319 K N 3.500 123.786 120.400 -0.190 0.000 2.617 319 K HA 0.545 4.863 4.320 -0.003 0.000 0.293 319 K C -2.763 173.725 176.600 -0.188 0.000 1.034 319 K CA -1.419 54.599 56.287 -0.449 0.000 0.884 319 K CB 0.617 32.794 32.500 -0.537 0.000 1.541 319 K HN 0.027 nan 8.250 nan 0.000 0.409 320 P HA -0.152 nan 4.420 nan 0.000 0.216 320 P C 1.156 178.460 177.300 0.006 0.000 1.153 320 P CA 2.049 65.126 63.100 -0.038 0.000 0.848 320 P CB -0.055 31.683 31.700 0.063 0.000 0.787 321 A N -0.762 122.080 122.820 0.036 0.000 2.125 321 A HA -0.142 4.176 4.320 -0.003 0.000 0.219 321 A C 1.738 179.332 177.584 0.018 0.000 1.156 321 A CA 1.406 53.474 52.037 0.053 0.000 0.671 321 A CB -1.145 17.822 19.000 -0.056 0.000 0.794 321 A HN 0.120 nan 8.150 nan 0.000 0.459 322 N N -0.266 118.437 118.700 0.005 0.000 2.327 322 N HA 0.298 5.036 4.740 -0.003 0.000 0.231 322 N C -0.855 174.663 175.510 0.013 0.000 1.130 322 N CA 0.261 53.335 53.050 0.039 0.000 0.845 322 N CB 0.164 38.721 38.487 0.116 0.000 1.073 322 N HN 0.420 nan 8.380 nan 0.000 0.496 323 I N 1.333 121.892 120.570 -0.018 0.000 2.468 323 I HA 0.275 4.443 4.170 -0.003 0.000 0.284 323 I C -0.639 175.451 176.117 -0.045 0.000 1.038 323 I CA -0.479 60.794 61.300 -0.044 0.000 1.083 323 I CB 1.705 39.654 38.000 -0.084 0.000 1.223 323 I HN -0.288 nan 8.210 nan 0.000 0.443 324 L N 6.168 127.375 121.223 -0.026 0.000 2.352 324 L HA 0.566 4.905 4.340 -0.003 0.000 0.269 324 L C -0.818 176.047 176.870 -0.008 0.000 1.034 324 L CA -0.993 53.832 54.840 -0.026 0.000 0.806 324 L CB 1.546 43.596 42.059 -0.014 0.000 1.244 324 L HN 0.344 nan 8.230 nan 0.000 0.447 325 L N 1.401 122.608 121.223 -0.026 0.000 2.307 325 L HA 0.322 4.660 4.340 -0.003 0.000 0.284 325 L C -0.003 176.890 176.870 0.037 0.000 1.023 325 L CA -0.298 54.553 54.840 0.018 0.000 0.810 325 L CB 1.396 43.422 42.059 -0.055 0.000 1.231 325 L HN 0.609 nan 8.230 nan 0.000 0.423 326 D N 1.061 121.511 120.400 0.083 0.000 2.376 326 D HA 0.010 4.648 4.640 -0.003 0.000 0.268 326 D C 0.841 177.150 176.300 0.016 0.000 1.252 326 D CA -0.037 53.992 54.000 0.048 0.000 1.041 326 D CB 0.354 41.189 40.800 0.059 0.000 1.109 326 D HN 0.667 nan 8.370 nan 0.000 0.552 327 E N -1.687 118.458 120.200 -0.090 0.000 2.285 327 E HA -0.170 4.178 4.350 -0.003 0.000 0.194 327 E C 1.303 177.807 176.600 -0.160 0.000 0.997 327 E CA 0.811 57.117 56.400 -0.157 0.000 0.845 327 E CB -0.370 29.172 29.700 -0.262 0.000 0.782 327 E HN 0.437 nan 8.360 nan 0.000 0.491 328 H N -0.151 118.981 119.070 0.103 0.000 2.563 328 H HA 0.240 4.794 4.556 -0.003 0.000 0.264 328 H C 1.290 176.658 175.328 0.067 0.000 0.957 328 H CA 0.804 56.916 56.048 0.105 0.000 1.173 328 H CB 1.342 31.211 29.762 0.178 0.000 1.420 328 H HN 0.460 nan 8.280 nan 0.000 0.551 329 G N 0.777 109.684 108.800 0.179 0.000 2.163 329 G HA2 -0.204 3.755 3.960 -0.003 0.000 0.213 329 G HA3 -0.204 3.755 3.960 -0.003 0.000 0.213 329 G C -0.031 174.948 174.900 0.131 0.000 0.991 329 G CA -0.400 44.768 45.100 0.113 0.000 0.653 329 G HN 0.422 nan 8.290 nan 0.000 0.518 330 H N -0.006 119.232 119.070 0.280 0.000 2.615 330 H HA 0.495 5.050 4.556 -0.003 0.000 0.363 330 H C 0.772 176.245 175.328 0.242 0.000 1.148 330 H CA 0.857 57.102 56.048 0.328 0.000 1.401 330 H CB 1.804 31.710 29.762 0.239 0.000 1.461 330 H HN 0.597 nan 8.280 nan 0.000 0.588 331 V N 0.557 120.689 119.914 0.363 0.000 2.881 331 V HA 0.712 4.831 4.120 -0.003 0.000 0.316 331 V C -0.124 176.078 176.094 0.180 0.000 1.070 331 V CA -1.052 61.383 62.300 0.225 0.000 0.976 331 V CB 2.352 34.302 31.823 0.212 0.000 1.038 331 V HN 0.714 nan 8.190 nan 0.000 0.446 332 R N 1.911 122.461 120.500 0.083 0.000 2.725 332 R HA 0.647 4.986 4.340 -0.003 0.000 0.277 332 R C -1.222 175.064 176.300 -0.024 0.000 0.987 332 R CA -0.880 55.241 56.100 0.034 0.000 0.901 332 R CB 2.509 32.796 30.300 -0.022 0.000 1.207 332 R HN 0.734 nan 8.270 nan 0.000 0.463 333 I N 0.965 121.487 120.570 -0.080 0.000 2.634 333 I HA -0.045 4.123 4.170 -0.003 0.000 0.284 333 I C 1.186 177.218 176.117 -0.141 0.000 1.124 333 I CA 0.591 61.775 61.300 -0.194 0.000 1.417 333 I CB 1.333 39.070 38.000 -0.438 0.000 1.396 333 I HN 0.695 nan 8.210 nan 0.000 0.571 334 S N 3.138 118.795 115.700 -0.072 0.000 3.026 334 S HA 0.069 4.538 4.470 -0.003 0.000 0.169 334 S C 0.094 174.728 174.600 0.057 0.000 0.680 334 S CA -0.110 58.086 58.200 -0.007 0.000 0.826 334 S CB 0.045 63.250 63.200 0.008 0.000 0.779 334 S HN 0.725 nan 8.310 nan 0.000 0.664 335 D N 0.882 121.352 120.400 0.117 0.000 2.417 335 D HA 0.203 4.841 4.640 -0.003 0.000 0.250 335 D C 0.191 176.609 176.300 0.197 0.000 1.166 335 D CA 0.286 54.340 54.000 0.090 0.000 0.881 335 D CB 0.675 41.495 40.800 0.035 0.000 1.164 335 D HN 0.236 nan 8.370 nan 0.000 0.467 336 L N 3.242 124.532 121.223 0.112 0.000 2.628 336 L HA 0.289 4.627 4.340 -0.003 0.000 0.229 336 L C 2.321 179.228 176.870 0.062 0.000 1.137 336 L CA 0.021 54.952 54.840 0.151 0.000 0.909 336 L CB 0.244 42.369 42.059 0.109 0.000 1.137 336 L HN 0.663 nan 8.230 nan 0.000 0.470 337 G N 0.594 109.413 108.800 0.032 0.000 2.556 337 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.220 337 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.220 337 G C 1.258 176.175 174.900 0.028 0.000 1.156 337 G CA 1.082 46.211 45.100 0.049 0.000 0.766 337 G HN 0.305 nan 8.290 nan 0.000 0.583 338 L N 0.891 122.090 121.223 -0.041 0.000 2.607 338 L HA 0.524 4.862 4.340 -0.003 0.000 0.228 338 L C 1.770 178.603 176.870 -0.062 0.000 1.123 338 L CA -0.040 54.762 54.840 -0.063 0.000 0.890 338 L CB -0.070 41.916 42.059 -0.122 0.000 1.103 338 L HN 0.302 nan 8.230 nan 0.000 0.468 339 A N -1.285 121.521 122.820 -0.023 0.000 2.325 339 A HA 0.424 4.743 4.320 -0.003 0.000 0.260 339 A C -0.159 177.478 177.584 0.088 0.000 1.133 339 A CA -0.116 51.956 52.037 0.058 0.000 0.801 339 A CB 0.278 19.383 19.000 0.175 0.000 1.092 339 A HN 0.291 nan 8.150 nan 0.000 0.504 340 C N -0.207 119.178 119.300 0.141 0.000 2.891 340 C HA 0.468 4.926 4.460 -0.003 0.000 0.342 340 C C -1.219 173.905 174.990 0.225 0.000 1.126 340 C CA -0.801 58.301 59.018 0.141 0.000 1.322 340 C CB 1.213 29.010 27.740 0.095 0.000 1.763 340 C HN 0.905 nan 8.230 nan 0.000 0.491 341 D N 2.973 123.468 120.400 0.158 0.000 2.393 341 D HA 0.227 4.866 4.640 -0.003 0.000 0.232 341 D C 0.435 176.813 176.300 0.131 0.000 1.192 341 D CA -0.320 53.761 54.000 0.135 0.000 0.882 341 D CB 0.281 41.123 40.800 0.070 0.000 1.038 341 D HN 0.554 nan 8.370 nan 0.000 0.499 342 F N 1.746 121.696 119.950 0.001 0.000 2.695 342 F HA 0.148 4.673 4.527 -0.003 0.000 0.303 342 F C 1.918 177.631 175.800 -0.144 0.000 1.091 342 F CA -0.170 57.785 58.000 -0.075 0.000 1.300 342 F CB -0.279 38.671 39.000 -0.083 0.000 1.071 342 F HN 0.231 nan 8.300 nan 0.000 0.578 343 S N 0.756 116.138 115.700 -0.529 0.000 2.402 343 S HA -0.202 4.267 4.470 -0.003 0.000 0.233 343 S C 1.571 175.902 174.600 -0.449 0.000 1.030 343 S CA 1.535 59.270 58.200 -0.775 0.000 1.003 343 S CB -0.306 62.553 63.200 -0.568 0.000 0.813 343 S HN 0.661 nan 8.310 nan 0.000 0.477 344 K N 0.257 120.518 120.400 -0.232 0.000 2.363 344 K HA 0.302 4.620 4.320 -0.003 0.000 0.215 344 K C 0.059 176.610 176.600 -0.082 0.000 1.179 344 K CA 0.177 56.380 56.287 -0.141 0.000 0.856 344 K CB 0.310 32.752 32.500 -0.097 0.000 1.371 344 K HN 0.099 nan 8.250 nan 0.000 0.455 345 K N 2.524 122.893 120.400 -0.051 0.000 2.316 345 K HA 0.250 4.569 4.320 -0.003 0.000 0.267 345 K C -1.024 175.568 176.600 -0.015 0.000 1.025 345 K CA -0.270 56.001 56.287 -0.026 0.000 0.896 345 K CB 1.659 34.147 32.500 -0.020 0.000 1.124 345 K HN -0.010 nan 8.250 nan 0.000 0.451 346 K N 4.215 124.608 120.400 -0.011 0.000 2.451 346 K HA 0.076 4.394 4.320 -0.003 0.000 0.280 346 K C -2.040 174.450 176.600 -0.184 0.000 1.020 346 K CA -1.268 54.986 56.287 -0.054 0.000 1.008 346 K CB 0.041 32.511 32.500 -0.051 0.000 0.917 346 K HN 0.363 nan 8.250 nan 0.000 0.478 347 P HA -0.020 nan 4.420 nan 0.000 0.272 347 P C -0.377 176.530 177.300 -0.654 0.000 1.223 347 P CA 0.158 62.940 63.100 -0.529 0.000 0.784 347 P CB 0.455 31.793 31.700 -0.604 0.000 0.923 348 H N -0.654 118.251 119.070 -0.275 0.000 3.052 348 H HA 0.554 5.108 4.556 -0.003 0.000 0.257 348 H C -0.286 175.128 175.328 0.144 0.000 1.193 348 H CA -0.596 55.417 56.048 -0.059 0.000 1.072 348 H CB 0.142 29.881 29.762 -0.038 0.000 1.685 348 H HN 0.386 nan 8.280 nan 0.000 0.630 349 A N 1.051 123.905 122.820 0.056 0.000 2.256 349 A HA 0.444 4.762 4.320 -0.003 0.000 0.318 349 A C -0.014 177.658 177.584 0.146 0.000 1.103 349 A CA -0.582 51.505 52.037 0.084 0.000 0.860 349 A CB 1.169 20.136 19.000 -0.054 0.000 1.182 349 A HN 0.256 nan 8.150 nan 0.000 0.501 350 S N -0.139 115.591 115.700 0.050 0.000 2.422 350 S HA 0.475 4.944 4.470 -0.003 0.000 0.283 350 S C -0.689 173.885 174.600 -0.042 0.000 1.163 350 S CA -0.180 58.001 58.200 -0.032 0.000 1.054 350 S CB -0.575 62.591 63.200 -0.057 0.000 0.967 350 S HN 0.596 nan 8.310 nan 0.000 0.499 351 V N 3.956 123.835 119.914 -0.057 0.000 2.668 351 V HA 0.892 5.010 4.120 -0.003 0.000 0.304 351 V C 0.431 176.471 176.094 -0.089 0.000 1.071 351 V CA 0.101 62.372 62.300 -0.049 0.000 0.894 351 V CB 1.179 33.007 31.823 0.008 0.000 1.008 351 V HN 1.097 nan 8.190 nan 0.000 0.425 352 G N 3.500 112.244 108.800 -0.092 0.000 2.331 352 G HA2 0.123 4.082 3.960 -0.003 0.000 0.479 352 G HA3 0.123 4.082 3.960 -0.003 0.000 0.479 352 G C -0.531 174.339 174.900 -0.051 0.000 1.262 352 G CA -0.288 44.761 45.100 -0.085 0.000 1.029 352 G HN 0.691 nan 8.290 nan 0.000 0.487 353 T N 0.270 114.848 114.554 0.039 0.000 2.913 353 T HA 0.487 4.835 4.350 -0.003 0.000 0.287 353 T C 1.209 175.994 174.700 0.141 0.000 1.008 353 T CA -0.229 61.957 62.100 0.144 0.000 1.067 353 T CB 1.207 70.242 68.868 0.279 0.000 0.996 353 T HN 0.518 nan 8.240 nan 0.000 0.513 354 H N 1.717 120.831 119.070 0.074 0.000 2.462 354 H HA 0.004 4.559 4.556 -0.003 0.000 0.292 354 H C 2.237 177.543 175.328 -0.037 0.000 1.049 354 H CA 1.117 57.170 56.048 0.008 0.000 1.334 354 H CB 0.019 29.763 29.762 -0.029 0.000 1.404 354 H HN 0.785 nan 8.280 nan 0.000 0.544 355 G N -0.935 107.824 108.800 -0.068 0.000 2.744 355 G HA2 -0.145 3.813 3.960 -0.003 0.000 0.211 355 G HA3 -0.145 3.813 3.960 -0.003 0.000 0.211 355 G C 0.291 174.926 174.900 -0.442 0.000 1.143 355 G CA 0.159 45.031 45.100 -0.381 0.000 0.788 355 G HN 0.385 nan 8.290 nan 0.000 0.534 356 Y N -0.699 119.711 120.300 0.183 0.000 2.715 356 Y HA 0.516 5.064 4.550 -0.003 0.000 0.255 356 Y C 0.544 176.567 175.900 0.205 0.000 1.139 356 Y CA -0.760 57.467 58.100 0.211 0.000 1.151 356 Y CB 0.094 38.644 38.460 0.150 0.000 1.201 356 Y HN -0.063 nan 8.280 nan 0.000 0.556 357 M N 1.048 120.781 119.600 0.221 0.000 2.336 357 M HA 0.689 5.168 4.480 -0.003 0.000 0.342 357 M C 0.133 176.346 176.300 -0.146 0.000 1.128 357 M CA -0.772 54.541 55.300 0.022 0.000 1.016 357 M CB 1.610 34.130 32.600 -0.133 0.000 1.665 357 M HN 0.276 nan 8.290 nan 0.000 0.445 358 A N 3.473 126.080 122.820 -0.356 0.000 2.332 358 A HA 0.439 4.757 4.320 -0.003 0.000 0.258 358 A C -1.907 175.254 177.584 -0.704 0.000 1.087 358 A CA -1.369 50.113 52.037 -0.925 0.000 0.802 358 A CB -0.286 18.388 19.000 -0.544 0.000 1.042 358 A HN 0.625 nan 8.150 nan 0.000 0.489 359 P HA -0.180 nan 4.420 nan 0.000 0.218 359 P C 0.661 177.788 177.300 -0.288 0.000 1.146 359 P CA 1.656 64.500 63.100 -0.426 0.000 0.820 359 P CB 0.179 31.669 31.700 -0.350 0.000 0.778 360 E N -1.036 118.989 120.200 -0.291 0.000 2.107 360 E HA -0.094 4.255 4.350 -0.003 0.000 0.191 360 E C 1.959 178.413 176.600 -0.244 0.000 0.982 360 E CA 0.811 57.097 56.400 -0.189 0.000 0.809 360 E CB -1.117 28.501 29.700 -0.138 0.000 0.756 360 E HN 0.070 nan 8.360 nan 0.000 0.459 361 V N 0.969 120.582 119.914 -0.501 0.000 2.358 361 V HA -0.210 3.908 4.120 -0.003 0.000 0.246 361 V C 2.134 178.088 176.094 -0.233 0.000 1.047 361 V CA 1.459 63.418 62.300 -0.569 0.000 1.035 361 V CB -0.505 30.937 31.823 -0.636 0.000 0.658 361 V HN 0.242 nan 8.190 nan 0.000 0.452 362 L N -0.721 120.369 121.223 -0.220 0.000 2.156 362 L HA -0.042 4.297 4.340 -0.003 0.000 0.208 362 L C 1.155 177.983 176.870 -0.070 0.000 1.095 362 L CA 0.655 55.412 54.840 -0.138 0.000 0.770 362 L CB -0.489 41.473 42.059 -0.161 0.000 0.914 362 L HN 0.349 nan 8.230 nan 0.000 0.439 363 Q N 2.002 121.760 119.800 -0.070 0.000 2.263 363 Q HA 0.049 4.388 4.340 -0.003 0.000 0.270 363 Q C -0.343 175.671 176.000 0.023 0.000 1.104 363 Q CA 0.243 56.030 55.803 -0.026 0.000 0.909 363 Q CB 0.276 28.993 28.738 -0.034 0.000 1.214 363 Q HN 0.176 nan 8.270 nan 0.000 0.400 364 K N 1.696 122.110 120.400 0.024 0.000 2.315 364 K HA 0.098 4.416 4.320 -0.003 0.000 0.281 364 K C 0.658 177.271 176.600 0.022 0.000 1.086 364 K CA 0.525 56.839 56.287 0.045 0.000 1.042 364 K CB 0.042 32.560 32.500 0.030 0.000 0.949 364 K HN 0.967 nan 8.250 nan 0.000 0.450 365 G N 1.333 110.153 108.800 0.033 0.000 2.141 365 G HA2 -0.185 3.773 3.960 -0.003 0.000 0.164 365 G HA3 -0.185 3.773 3.960 -0.003 0.000 0.164 365 G C -0.337 174.519 174.900 -0.073 0.000 1.009 365 G CA -0.637 44.403 45.100 -0.101 0.000 0.677 365 G HN 0.419 nan 8.290 nan 0.000 0.508 366 V N 1.031 120.975 119.914 0.051 0.000 2.443 366 V HA 0.782 4.901 4.120 -0.003 0.000 0.293 366 V C 0.826 177.017 176.094 0.163 0.000 1.021 366 V CA -0.422 61.921 62.300 0.072 0.000 0.848 366 V CB 1.388 33.243 31.823 0.054 0.000 0.998 366 V HN 1.206 nan 8.190 nan 0.000 0.424 367 A N 5.661 128.534 122.820 0.090 0.000 2.520 367 A HA 0.593 4.911 4.320 -0.003 0.000 0.235 367 A C -0.567 177.088 177.584 0.119 0.000 1.065 367 A CA 0.422 52.487 52.037 0.047 0.000 0.764 367 A CB 0.022 19.027 19.000 0.009 0.000 1.002 367 A HN 1.307 nan 8.150 nan 0.000 0.502 368 Y N -0.885 119.396 120.300 -0.032 0.000 2.609 368 Y HA 0.631 5.180 4.550 -0.003 0.000 0.336 368 Y C -0.574 175.212 175.900 -0.190 0.000 1.129 368 Y CA -0.933 57.110 58.100 -0.095 0.000 1.040 368 Y CB 0.862 39.256 38.460 -0.110 0.000 1.310 368 Y HN 0.694 nan 8.280 nan 0.000 0.460 369 D N -0.420 119.920 120.400 -0.101 0.000 2.723 369 D HA 0.284 4.923 4.640 -0.003 0.000 0.205 369 D C 0.704 176.644 176.300 -0.599 0.000 1.295 369 D CA 0.001 53.651 54.000 -0.582 0.000 1.112 369 D CB -0.278 40.263 40.800 -0.432 0.000 1.193 369 D HN 0.442 nan 8.370 nan 0.000 0.610 370 S N -0.801 114.425 115.700 -0.790 0.000 2.607 370 S HA -0.036 4.432 4.470 -0.003 0.000 0.224 370 S C 1.589 175.909 174.600 -0.467 0.000 0.969 370 S CA 0.468 58.166 58.200 -0.836 0.000 0.927 370 S CB -0.984 61.485 63.200 -1.218 0.000 0.772 370 S HN 0.465 nan 8.310 nan 0.000 0.533 371 S N 1.843 117.453 115.700 -0.150 0.000 2.447 371 S HA 0.116 4.584 4.470 -0.003 0.000 0.233 371 S C 1.926 176.544 174.600 0.030 0.000 1.006 371 S CA 0.496 58.744 58.200 0.079 0.000 0.957 371 S CB -0.604 62.655 63.200 0.099 0.000 0.773 371 S HN 0.688 nan 8.310 nan 0.000 0.507 372 A N 1.975 124.741 122.820 -0.089 0.000 2.015 372 A HA -0.058 4.260 4.320 -0.003 0.000 0.219 372 A C 1.883 179.456 177.584 -0.019 0.000 1.163 372 A CA 1.492 53.459 52.037 -0.118 0.000 0.646 372 A CB -0.533 18.323 19.000 -0.240 0.000 0.806 372 A HN 0.465 nan 8.150 nan 0.000 0.448 373 D N -1.297 119.043 120.400 -0.101 0.000 2.183 373 D HA -0.080 4.558 4.640 -0.003 0.000 0.205 373 D C 1.710 178.031 176.300 0.034 0.000 0.962 373 D CA 0.660 54.609 54.000 -0.083 0.000 0.849 373 D CB -0.388 40.282 40.800 -0.217 0.000 0.978 373 D HN 0.756 nan 8.370 nan 0.000 0.488 374 W N 0.203 121.614 121.300 0.187 0.000 2.374 374 W HA -0.102 4.556 4.660 -0.003 0.000 0.288 374 W C 2.065 178.686 176.519 0.170 0.000 1.218 374 W CA -0.165 57.276 57.345 0.160 0.000 1.245 374 W CB -0.403 29.139 29.460 0.136 0.000 1.126 374 W HN -0.081 nan 8.180 nan 0.000 0.545 375 F N 1.098 121.219 119.950 0.286 0.000 2.206 375 F HA -0.180 4.345 4.527 -0.003 0.000 0.298 375 F C 2.374 178.296 175.800 0.203 0.000 1.090 375 F CA 1.828 59.949 58.000 0.202 0.000 1.323 375 F CB -0.368 38.710 39.000 0.130 0.000 1.028 375 F HN -0.324 nan 8.300 nan 0.000 0.492 376 S N 0.713 116.655 115.700 0.404 0.000 2.402 376 S HA -0.171 4.297 4.470 -0.003 0.000 0.229 376 S C 1.817 176.561 174.600 0.240 0.000 1.021 376 S CA 1.297 59.694 58.200 0.329 0.000 0.974 376 S CB -0.561 62.779 63.200 0.234 0.000 0.800 376 S HN 0.432 nan 8.310 nan 0.000 0.484 377 L N 2.111 123.469 121.223 0.226 0.000 2.179 377 L HA 0.207 4.545 4.340 -0.003 0.000 0.208 377 L C 2.166 179.135 176.870 0.164 0.000 1.096 377 L CA 1.542 56.507 54.840 0.207 0.000 0.779 377 L CB -1.004 41.242 42.059 0.310 0.000 0.922 377 L HN 0.287 nan 8.230 nan 0.000 0.443 378 G N -1.508 107.360 108.800 0.114 0.000 2.471 378 G HA2 -0.205 3.754 3.960 -0.003 0.000 0.219 378 G HA3 -0.205 3.754 3.960 -0.003 0.000 0.219 378 G C 1.399 176.308 174.900 0.016 0.000 1.125 378 G CA 0.887 45.992 45.100 0.009 0.000 0.775 378 G HN 0.519 nan 8.290 nan 0.000 0.548 379 C N -0.242 119.101 119.300 0.071 0.000 2.507 379 C HA 0.268 4.727 4.460 -0.003 0.000 0.280 379 C C 2.647 177.879 174.990 0.404 0.000 1.345 379 C CA 0.754 59.866 59.018 0.157 0.000 1.736 379 C CB -0.339 27.548 27.740 0.245 0.000 2.060 379 C HN 0.542 nan 8.230 nan 0.000 0.498 380 M N 0.277 120.091 119.600 0.356 0.000 2.193 380 M HA -0.017 4.461 4.480 -0.003 0.000 0.265 380 M C 1.975 178.394 176.300 0.198 0.000 1.071 380 M CA 1.763 57.214 55.300 0.252 0.000 1.140 380 M CB -0.319 32.283 32.600 0.004 0.000 1.369 380 M HN 0.324 nan 8.290 nan 0.000 0.423 381 L N -0.134 121.178 121.223 0.148 0.000 2.012 381 L HA -0.240 4.098 4.340 -0.003 0.000 0.210 381 L C 2.570 179.505 176.870 0.109 0.000 1.073 381 L CA 1.772 56.669 54.840 0.094 0.000 0.748 381 L CB -1.114 40.963 42.059 0.030 0.000 0.891 381 L HN 0.359 nan 8.230 nan 0.000 0.431 382 F N 1.413 121.364 119.950 0.001 0.000 2.202 382 F HA -0.286 4.239 4.527 -0.002 0.000 0.301 382 F C 2.611 178.465 175.800 0.089 0.000 1.082 382 F CA 1.872 59.887 58.000 0.025 0.000 1.313 382 F CB -0.050 38.960 39.000 0.016 0.000 1.024 382 F HN -0.079 nan 8.300 nan 0.000 0.495 383 K N 0.939 121.574 120.400 0.392 0.000 2.026 383 K HA -0.143 4.175 4.320 -0.003 0.000 0.208 383 K C 1.972 178.640 176.600 0.113 0.000 1.048 383 K CA 1.906 58.367 56.287 0.290 0.000 0.929 383 K CB -0.464 32.284 32.500 0.413 0.000 0.713 383 K HN 0.444 nan 8.250 nan 0.000 0.439 384 L N 0.773 122.067 121.223 0.118 0.000 2.079 384 L HA -0.198 4.140 4.340 -0.003 0.000 0.210 384 L C 2.425 179.377 176.870 0.136 0.000 1.081 384 L CA 1.184 56.111 54.840 0.145 0.000 0.752 384 L CB -0.497 41.605 42.059 0.071 0.000 0.896 384 L HN 0.292 nan 8.230 nan 0.000 0.433 385 L N -0.973 120.246 121.223 -0.007 0.000 2.109 385 L HA -0.092 4.246 4.340 -0.003 0.000 0.207 385 L C 2.399 179.199 176.870 -0.117 0.000 1.086 385 L CA 0.917 55.722 54.840 -0.059 0.000 0.760 385 L CB -0.191 41.756 42.059 -0.187 0.000 0.910 385 L HN 0.242 nan 8.230 nan 0.000 0.437 386 R N -1.230 119.093 120.500 -0.295 0.000 2.487 386 R HA 0.246 4.584 4.340 -0.003 0.000 0.272 386 R C 1.125 177.170 176.300 -0.426 0.000 0.928 386 R CA 0.782 56.640 56.100 -0.403 0.000 1.077 386 R CB 1.125 30.976 30.300 -0.749 0.000 1.265 386 R HN 0.349 nan 8.270 nan 0.000 0.537 387 G N 1.347 109.999 108.800 -0.246 0.000 2.234 387 G HA2 -0.278 3.681 3.960 -0.003 0.000 0.235 387 G HA3 -0.278 3.681 3.960 -0.003 0.000 0.235 387 G C -0.104 174.779 174.900 -0.028 0.000 0.997 387 G CA 0.618 45.635 45.100 -0.138 0.000 0.623 387 G HN 0.578 nan 8.290 nan 0.000 0.514 388 H N -0.224 118.962 119.070 0.194 0.000 2.941 388 H HA 0.839 5.393 4.556 -0.003 0.000 0.344 388 H C 0.259 175.800 175.328 0.354 0.000 1.235 388 H CA -0.457 55.742 56.048 0.253 0.000 1.149 388 H CB 0.353 30.241 29.762 0.210 0.000 1.885 388 H HN 0.196 nan 8.280 nan 0.000 0.558 389 S N 1.298 117.225 115.700 0.378 0.000 2.573 389 S HA 0.064 4.533 4.470 -0.003 0.000 0.277 389 S C -1.681 172.925 174.600 0.009 0.000 1.346 389 S CA -0.566 57.710 58.200 0.128 0.000 1.034 389 S CB 0.478 63.552 63.200 -0.211 0.000 0.879 389 S HN 0.651 nan 8.310 nan 0.000 0.528 390 P HA 0.005 nan 4.420 nan 0.000 0.220 390 P C 0.417 177.196 177.300 -0.870 0.000 1.148 390 P CA 1.081 63.373 63.100 -1.347 0.000 0.803 390 P CB 0.023 30.647 31.700 -1.792 0.000 0.782 391 F N -1.809 118.018 119.950 -0.206 0.000 2.717 391 F HA 0.230 4.755 4.527 -0.003 0.000 0.297 391 F C 1.352 177.094 175.800 -0.097 0.000 1.113 391 F CA -0.424 57.505 58.000 -0.120 0.000 1.319 391 F CB -0.253 38.707 39.000 -0.066 0.000 1.097 391 F HN -0.328 nan 8.300 nan 0.000 0.595 392 R N 2.098 122.606 120.500 0.012 0.000 2.248 392 R HA 0.143 4.481 4.340 -0.003 0.000 0.337 392 R C -0.143 176.075 176.300 -0.135 0.000 1.085 392 R CA 0.173 56.259 56.100 -0.023 0.000 0.934 392 R CB 0.054 30.357 30.300 0.005 0.000 1.034 392 R HN 0.320 nan 8.270 nan 0.000 0.465 393 Q N 2.472 122.219 119.800 -0.089 0.000 2.302 393 Q HA 0.046 4.385 4.340 -0.003 0.000 0.332 393 Q C -0.966 175.044 176.000 0.016 0.000 0.913 393 Q CA -0.307 55.425 55.803 -0.119 0.000 1.098 393 Q CB 0.206 28.908 28.738 -0.059 0.000 1.236 393 Q HN 0.680 nan 8.270 nan 0.000 0.436 394 H N 0.287 119.300 119.070 -0.096 0.000 2.882 394 H HA -0.124 4.430 4.556 -0.003 0.000 0.314 394 H C -1.023 174.296 175.328 -0.014 0.000 1.270 394 H CA 0.433 56.465 56.048 -0.028 0.000 1.165 394 H CB -0.595 29.162 29.762 -0.008 0.000 1.436 394 H HN 0.109 nan 8.280 nan 0.000 0.431 395 K N 0.034 120.375 120.400 -0.098 0.000 2.159 395 K HA 0.382 4.700 4.320 -0.003 0.000 0.266 395 K C 1.044 177.550 176.600 -0.156 0.000 0.975 395 K CA 0.050 56.265 56.287 -0.120 0.000 0.865 395 K CB 1.726 34.191 32.500 -0.058 0.000 1.087 395 K HN 0.229 nan 8.250 nan 0.000 0.446 396 T N 1.964 116.419 114.554 -0.166 0.000 3.207 396 T HA 0.037 4.385 4.350 -0.003 0.000 0.229 396 T C 1.231 175.863 174.700 -0.113 0.000 0.999 396 T CA 0.584 62.597 62.100 -0.144 0.000 1.386 396 T CB 0.005 68.786 68.868 -0.145 0.000 1.130 396 T HN 0.435 nan 8.240 nan 0.000 0.435 397 K N 1.142 121.477 120.400 -0.109 0.000 2.444 397 K HA 0.117 4.435 4.320 -0.003 0.000 0.193 397 K C -0.023 176.470 176.600 -0.179 0.000 1.024 397 K CA 0.155 56.364 56.287 -0.130 0.000 1.077 397 K CB 0.256 32.697 32.500 -0.098 0.000 0.833 397 K HN 0.119 nan 8.250 nan 0.000 0.517 398 D N 1.943 122.256 120.400 -0.145 0.000 2.608 398 D HA 0.009 4.647 4.640 -0.003 0.000 0.224 398 D C 0.587 176.782 176.300 -0.174 0.000 1.123 398 D CA 0.162 54.078 54.000 -0.139 0.000 1.030 398 D CB 0.599 41.365 40.800 -0.056 0.000 1.093 398 D HN -0.004 nan 8.370 nan 0.000 0.497 399 K N 0.489 120.684 120.400 -0.341 0.000 2.362 399 K HA -0.116 4.202 4.320 -0.003 0.000 0.200 399 K C 1.368 177.838 176.600 -0.217 0.000 1.046 399 K CA 0.580 56.620 56.287 -0.411 0.000 0.952 399 K CB -0.012 31.856 32.500 -1.054 0.000 0.753 399 K HN 0.461 nan 8.250 nan 0.000 0.466 400 H N 1.694 120.710 119.070 -0.091 0.000 2.293 400 H HA -0.062 4.492 4.556 -0.003 0.000 0.300 400 H C 1.593 176.903 175.328 -0.030 0.000 1.082 400 H CA 1.481 57.504 56.048 -0.042 0.000 1.308 400 H CB -0.031 29.707 29.762 -0.040 0.000 1.375 400 H HN 0.297 nan 8.280 nan 0.000 0.495 401 E N 0.092 120.344 120.200 0.086 0.000 2.347 401 E HA -0.014 4.335 4.350 -0.003 0.000 0.196 401 E C 2.220 178.839 176.600 0.031 0.000 1.008 401 E CA 0.178 56.605 56.400 0.044 0.000 0.852 401 E CB -0.025 29.692 29.700 0.030 0.000 0.783 401 E HN 0.439 nan 8.360 nan 0.000 0.505 402 I N 0.927 121.514 120.570 0.028 0.000 2.286 402 I HA -0.197 3.971 4.170 -0.003 0.000 0.245 402 I C 1.196 177.314 176.117 0.001 0.000 1.104 402 I CA 0.930 62.258 61.300 0.046 0.000 1.397 402 I CB -0.029 38.003 38.000 0.054 0.000 1.072 402 I HN -0.013 nan 8.210 nan 0.000 0.417 403 D N 0.797 121.208 120.400 0.018 0.000 2.363 403 D HA -0.091 4.548 4.640 -0.003 0.000 0.220 403 D C 1.962 178.215 176.300 -0.079 0.000 0.994 403 D CA 0.634 54.618 54.000 -0.027 0.000 0.890 403 D CB -0.053 40.783 40.800 0.060 0.000 0.906 403 D HN 0.534 nan 8.370 nan 0.000 0.530 404 R N -0.664 119.803 120.500 -0.056 0.000 2.335 404 R HA 0.211 4.549 4.340 -0.003 0.000 0.210 404 R C 1.474 177.723 176.300 -0.085 0.000 0.892 404 R CA -0.075 55.984 56.100 -0.068 0.000 1.048 404 R CB -0.029 30.254 30.300 -0.028 0.000 1.067 404 R HN -0.081 nan 8.270 nan 0.000 0.524 405 M N 1.047 120.599 119.600 -0.079 0.000 2.492 405 M HA 0.068 4.546 4.480 -0.003 0.000 0.262 405 M C 1.083 177.183 176.300 -0.334 0.000 1.090 405 M CA 1.213 56.492 55.300 -0.035 0.000 1.110 405 M CB -0.341 32.344 32.600 0.143 0.000 1.407 405 M HN 0.134 nan 8.290 nan 0.000 0.470 406 T N 0.882 115.009 114.554 -0.711 0.000 2.851 406 T HA 0.062 4.410 4.350 -0.003 0.000 0.262 406 T C 1.893 176.287 174.700 -0.511 0.000 1.043 406 T CA 0.877 62.271 62.100 -1.176 0.000 1.140 406 T CB -0.008 68.381 68.868 -0.798 0.000 0.872 406 T HN 0.308 nan 8.240 nan 0.000 0.446 407 L N 1.161 122.204 121.223 -0.301 0.000 2.567 407 L HA 0.163 4.501 4.340 -0.003 0.000 0.225 407 L C 2.250 179.061 176.870 -0.099 0.000 1.119 407 L CA 0.792 55.526 54.840 -0.176 0.000 0.871 407 L CB -0.115 41.858 42.059 -0.144 0.000 1.036 407 L HN 0.435 nan 8.230 nan 0.000 0.459 408 T N -5.740 108.766 114.554 -0.081 0.000 3.168 408 T HA 0.133 4.481 4.350 -0.003 0.000 0.261 408 T C 0.586 175.297 174.700 0.017 0.000 0.931 408 T CA -0.300 61.785 62.100 -0.024 0.000 0.949 408 T CB 0.107 68.962 68.868 -0.021 0.000 1.229 408 T HN -0.017 nan 8.240 nan 0.000 0.504 409 M N 3.091 122.716 119.600 0.041 0.000 2.184 409 M HA 0.609 5.087 4.480 -0.003 0.000 0.351 409 M C -0.288 176.122 176.300 0.182 0.000 1.395 409 M CA -0.526 54.841 55.300 0.113 0.000 1.117 409 M CB 0.635 33.329 32.600 0.158 0.000 1.708 409 M HN 0.347 nan 8.290 nan 0.000 0.468 410 A N 6.220 129.122 122.820 0.137 0.000 2.544 410 A HA 0.287 4.605 4.320 -0.003 0.000 0.301 410 A C 0.028 177.687 177.584 0.125 0.000 1.368 410 A CA -0.439 51.686 52.037 0.147 0.000 1.045 410 A CB -0.406 18.651 19.000 0.094 0.000 1.129 410 A HN 0.869 nan 8.150 nan 0.000 0.540 411 V N 4.739 124.742 119.914 0.150 0.000 2.621 411 V HA -0.048 4.070 4.120 -0.003 0.000 0.300 411 V C 0.833 176.911 176.094 -0.026 0.000 1.031 411 V CA 0.732 63.019 62.300 -0.022 0.000 1.210 411 V CB -0.530 31.063 31.823 -0.384 0.000 0.864 411 V HN 0.961 nan 8.190 nan 0.000 0.477 412 E N 7.451 127.645 120.200 -0.010 0.000 2.392 412 E HA 0.370 4.718 4.350 -0.003 0.000 0.264 412 E C -0.839 175.762 176.600 0.002 0.000 1.024 412 E CA -0.575 55.827 56.400 0.003 0.000 0.903 412 E CB 0.943 30.647 29.700 0.007 0.000 0.963 412 E HN 0.675 nan 8.360 nan 0.000 0.432 413 L N 3.274 124.493 121.223 -0.008 0.000 2.346 413 L HA 0.424 4.762 4.340 -0.003 0.000 0.276 413 L C -2.079 174.650 176.870 -0.235 0.000 1.006 413 L CA -2.512 52.287 54.840 -0.069 0.000 0.817 413 L CB 1.550 43.649 42.059 0.066 0.000 1.272 413 L HN 0.516 nan 8.230 nan 0.000 0.421 414 P HA 0.019 nan 4.420 nan 0.000 0.266 414 P C -0.284 176.808 177.300 -0.347 0.000 1.193 414 P CA -0.102 62.694 63.100 -0.507 0.000 0.770 414 P CB 0.739 31.970 31.700 -0.783 0.000 0.836 415 D N -0.235 120.064 120.400 -0.168 0.000 2.234 415 D HA -0.116 4.522 4.640 -0.003 0.000 0.205 415 D C 1.889 178.177 176.300 -0.020 0.000 0.962 415 D CA 1.229 55.192 54.000 -0.061 0.000 0.855 415 D CB -0.501 40.276 40.800 -0.037 0.000 0.951 415 D HN 0.403 nan 8.370 nan 0.000 0.500 416 S N 0.326 115.995 115.700 -0.051 0.000 2.381 416 S HA -0.236 4.233 4.470 -0.003 0.000 0.230 416 S C 1.106 175.815 174.600 0.181 0.000 1.052 416 S CA 0.508 58.730 58.200 0.037 0.000 1.068 416 S CB -1.163 62.049 63.200 0.019 0.000 0.918 416 S HN 0.257 nan 8.310 nan 0.000 0.448 417 F N 3.027 122.977 119.950 0.000 0.000 2.626 417 F HA 0.101 4.626 4.527 -0.003 0.000 0.354 417 F C 1.574 177.385 175.800 0.020 0.000 1.168 417 F CA -0.138 57.869 58.000 0.012 0.000 1.368 417 F CB 0.278 39.290 39.000 0.020 0.000 1.092 417 F HN 0.391 nan 8.300 nan 0.000 0.612 418 S N 3.491 119.303 115.700 0.187 0.000 2.593 418 S HA 0.154 4.623 4.470 -0.003 0.000 0.269 418 S C -1.517 173.152 174.600 0.116 0.000 1.334 418 S CA -1.237 57.027 58.200 0.107 0.000 1.015 418 S CB 1.426 64.654 63.200 0.047 0.000 0.912 418 S HN 0.423 nan 8.310 nan 0.000 0.541 419 P HA -0.041 nan 4.420 nan 0.000 0.219 419 P C 0.930 178.270 177.300 0.067 0.000 1.150 419 P CA 0.938 64.082 63.100 0.073 0.000 0.814 419 P CB 0.005 31.735 31.700 0.050 0.000 0.787 420 E N 0.288 120.525 120.200 0.063 0.000 2.106 420 E HA -0.133 4.215 4.350 -0.003 0.000 0.192 420 E C 2.074 178.766 176.600 0.154 0.000 0.984 420 E CA 0.796 57.246 56.400 0.083 0.000 0.806 420 E CB -1.100 28.620 29.700 0.032 0.000 0.750 420 E HN 0.286 nan 8.360 nan 0.000 0.458 421 L N 0.593 121.913 121.223 0.161 0.000 2.270 421 L HA 0.112 4.450 4.340 -0.003 0.000 0.210 421 L C 2.354 179.176 176.870 -0.080 0.000 1.104 421 L CA 1.194 56.067 54.840 0.054 0.000 0.804 421 L CB -0.107 41.939 42.059 -0.022 0.000 0.937 421 L HN -0.121 nan 8.230 nan 0.000 0.450 422 R N -0.585 119.945 120.500 0.050 0.000 2.115 422 R HA -0.070 4.268 4.340 -0.003 0.000 0.226 422 R C 2.293 178.632 176.300 0.064 0.000 1.100 422 R CA 1.249 57.423 56.100 0.123 0.000 0.980 422 R CB -0.143 30.261 30.300 0.173 0.000 0.875 422 R HN 0.623 nan 8.270 nan 0.000 0.445 423 S N -0.530 115.190 115.700 0.034 0.000 2.501 423 S HA -0.037 4.431 4.470 -0.003 0.000 0.220 423 S C 1.771 176.364 174.600 -0.012 0.000 0.997 423 S CA 0.153 58.365 58.200 0.021 0.000 0.919 423 S CB 0.036 63.256 63.200 0.032 0.000 0.778 423 S HN 0.332 nan 8.310 nan 0.000 0.523 424 L N 1.265 122.447 121.223 -0.068 0.000 2.072 424 L HA 0.291 4.629 4.340 -0.003 0.000 0.205 424 L C 2.210 179.008 176.870 -0.119 0.000 1.079 424 L CA 1.411 56.173 54.840 -0.128 0.000 0.752 424 L CB -0.430 41.427 42.059 -0.337 0.000 0.906 424 L HN 0.326 nan 8.230 nan 0.000 0.436 425 L N -0.825 120.323 121.223 -0.124 0.000 2.027 425 L HA -0.182 4.156 4.340 -0.003 0.000 0.206 425 L C 2.493 179.347 176.870 -0.026 0.000 1.074 425 L CA 1.409 56.206 54.840 -0.071 0.000 0.745 425 L CB -0.640 41.413 42.059 -0.010 0.000 0.898 425 L HN 0.297 nan 8.230 nan 0.000 0.433 426 E N 0.240 120.445 120.200 0.009 0.000 2.085 426 E HA -0.194 4.154 4.350 -0.003 0.000 0.194 426 E C 2.158 178.773 176.600 0.026 0.000 0.994 426 E CA 1.227 57.644 56.400 0.028 0.000 0.801 426 E CB -0.296 29.429 29.700 0.041 0.000 0.743 426 E HN 0.524 nan 8.360 nan 0.000 0.453 427 G N 0.916 109.722 108.800 0.010 0.000 2.511 427 G HA2 -0.275 3.684 3.960 -0.003 0.000 0.216 427 G HA3 -0.275 3.684 3.960 -0.003 0.000 0.216 427 G C 1.480 176.395 174.900 0.024 0.000 1.218 427 G CA 0.851 45.957 45.100 0.011 0.000 0.788 427 G HN 0.146 nan 8.290 nan 0.000 0.560 428 L N -0.095 121.131 121.223 0.005 0.000 2.275 428 L HA 0.120 4.459 4.340 -0.003 0.000 0.215 428 L C 1.852 178.754 176.870 0.054 0.000 1.119 428 L CA 0.425 55.288 54.840 0.038 0.000 0.790 428 L CB -0.129 41.940 42.059 0.017 0.000 0.919 428 L HN 0.165 nan 8.230 nan 0.000 0.443 429 L N -0.617 120.606 121.223 0.001 0.000 2.965 429 L HA 0.176 4.515 4.340 -0.003 0.000 0.254 429 L C 0.193 177.201 176.870 0.229 0.000 1.220 429 L CA -0.343 54.469 54.840 -0.046 0.000 1.023 429 L CB 0.029 41.967 42.059 -0.202 0.000 1.355 429 L HN 0.183 nan 8.230 nan 0.000 0.545 430 Q N 0.562 120.495 119.800 0.221 0.000 2.313 430 Q HA 0.083 4.421 4.340 -0.003 0.000 0.266 430 Q C 0.605 176.767 176.000 0.270 0.000 0.989 430 Q CA 0.040 55.964 55.803 0.201 0.000 0.890 430 Q CB 1.449 30.264 28.738 0.128 0.000 1.200 430 Q HN 0.247 nan 8.270 nan 0.000 0.396 431 R N 1.061 121.681 120.500 0.200 0.000 2.070 431 R HA -0.059 4.279 4.340 -0.003 0.000 0.233 431 R C 0.227 176.540 176.300 0.021 0.000 1.137 431 R CA 1.124 57.276 56.100 0.086 0.000 0.945 431 R CB 0.149 30.461 30.300 0.020 0.000 0.845 431 R HN 0.641 nan 8.270 nan 0.000 0.430 432 D N 0.308 120.730 120.400 0.037 0.000 2.390 432 D HA -0.021 4.617 4.640 -0.003 0.000 0.249 432 D C 0.956 177.283 176.300 0.045 0.000 1.144 432 D CA 0.053 54.067 54.000 0.023 0.000 0.880 432 D CB 1.761 42.575 40.800 0.023 0.000 1.182 432 D HN -0.102 nan 8.370 nan 0.000 0.451 433 V N 3.619 123.555 119.914 0.035 0.000 2.515 433 V HA -0.240 3.878 4.120 -0.003 0.000 0.250 433 V C 2.026 178.155 176.094 0.058 0.000 1.058 433 V CA 1.204 63.538 62.300 0.056 0.000 1.064 433 V CB -0.588 31.263 31.823 0.047 0.000 0.675 433 V HN 0.568 nan 8.190 nan 0.000 0.461 434 N N 0.346 119.072 118.700 0.044 0.000 2.144 434 N HA -0.281 4.458 4.740 -0.003 0.000 0.195 434 N C 1.894 177.429 175.510 0.041 0.000 1.006 434 N CA 1.707 54.780 53.050 0.038 0.000 0.880 434 N CB -0.168 38.337 38.487 0.030 0.000 1.018 434 N HN 0.526 nan 8.380 nan 0.000 0.443 435 R N 0.428 120.957 120.500 0.048 0.000 2.250 435 R HA 0.109 4.448 4.340 -0.003 0.000 0.194 435 R C 0.668 176.999 176.300 0.051 0.000 0.927 435 R CA -0.183 55.945 56.100 0.047 0.000 1.052 435 R CB 0.413 30.743 30.300 0.050 0.000 1.055 435 R HN 0.266 nan 8.270 nan 0.000 0.537 436 R N 0.918 121.461 120.500 0.072 0.000 2.560 436 R HA 0.233 4.571 4.340 -0.003 0.000 0.270 436 R C -0.394 175.924 176.300 0.030 0.000 1.074 436 R CA -0.547 55.600 56.100 0.078 0.000 1.140 436 R CB 0.513 30.902 30.300 0.148 0.000 1.073 436 R HN -0.111 nan 8.270 nan 0.000 0.527 437 L N 1.768 122.983 121.223 -0.013 0.000 2.490 437 L HA 0.113 4.451 4.340 -0.003 0.000 0.274 437 L C 1.223 177.928 176.870 -0.275 0.000 1.201 437 L CA 1.614 56.377 54.840 -0.128 0.000 0.869 437 L CB 0.867 42.834 42.059 -0.152 0.000 1.123 437 L HN 1.160 nan 8.230 nan 0.000 0.484 438 G N 1.600 110.189 108.800 -0.352 0.000 2.157 438 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.239 438 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.239 438 G C 0.470 175.379 174.900 0.014 0.000 0.982 438 G CA 0.058 44.868 45.100 -0.484 0.000 0.650 438 G HN 0.722 nan 8.290 nan 0.000 0.527 439 C N -1.436 117.892 119.300 0.048 0.000 2.823 439 C HA 0.503 4.961 4.460 -0.003 0.000 0.271 439 C C 2.366 177.408 174.990 0.086 0.000 1.880 439 C CA 1.076 60.169 59.018 0.125 0.000 1.844 439 C CB -0.951 26.870 27.740 0.136 0.000 1.511 439 C HN 0.406 nan 8.230 nan 0.000 0.770 440 L N 1.770 123.026 121.223 0.056 0.000 2.093 440 L HA 0.172 4.510 4.340 -0.003 0.000 0.208 440 L C 1.808 178.702 176.870 0.039 0.000 1.085 440 L CA 2.089 56.957 54.840 0.047 0.000 0.755 440 L CB -1.358 40.722 42.059 0.036 0.000 0.904 440 L HN 0.478 nan 8.230 nan 0.000 0.435 441 G N -0.514 108.300 108.800 0.024 0.000 2.820 441 G HA2 -0.053 3.905 3.960 -0.003 0.000 0.158 441 G HA3 -0.053 3.905 3.960 -0.003 0.000 0.158 441 G C 0.359 175.276 174.900 0.027 0.000 1.715 441 G CA -0.125 44.983 45.100 0.014 0.000 1.057 441 G HN 0.354 nan 8.290 nan 0.000 0.525 442 R N 0.334 120.838 120.500 0.008 0.000 3.179 442 R HA 0.409 4.747 4.340 -0.003 0.000 0.317 442 R C 1.127 177.448 176.300 0.034 0.000 1.331 442 R CA 0.336 56.447 56.100 0.018 0.000 1.184 442 R CB 0.051 30.345 30.300 -0.010 0.000 1.408 442 R HN 0.836 nan 8.270 nan 0.000 0.598 443 G N 1.456 110.306 108.800 0.084 0.000 2.596 443 G HA2 -0.471 3.487 3.960 -0.003 0.000 0.295 443 G HA3 -0.471 3.487 3.960 -0.003 0.000 0.295 443 G C 0.989 175.938 174.900 0.081 0.000 1.240 443 G CA 0.190 45.405 45.100 0.192 0.000 0.985 443 G HN 0.410 nan 8.290 nan 0.000 0.555 444 A N -1.210 121.731 122.820 0.202 0.000 2.125 444 A HA 0.036 4.354 4.320 -0.003 0.000 0.219 444 A C 2.268 179.682 177.584 -0.284 0.000 1.156 444 A CA 2.639 54.667 52.037 -0.015 0.000 0.671 444 A CB -0.381 18.764 19.000 0.241 0.000 0.794 444 A HN 1.086 nan 8.150 nan 0.000 0.459 445 Q N 0.319 119.994 119.800 -0.208 0.000 2.226 445 Q HA -0.152 4.187 4.340 -0.003 0.000 0.204 445 Q C 1.689 177.534 176.000 -0.259 0.000 0.975 445 Q CA 2.055 57.702 55.803 -0.260 0.000 0.866 445 Q CB -0.308 28.336 28.738 -0.157 0.000 0.915 445 Q HN 0.759 nan 8.270 nan 0.000 0.440 446 E N -1.190 118.871 120.200 -0.232 0.000 2.072 446 E HA -0.124 4.224 4.350 -0.003 0.000 0.191 446 E C 1.894 178.364 176.600 -0.216 0.000 0.985 446 E CA 1.291 57.577 56.400 -0.190 0.000 0.801 446 E CB 0.098 29.696 29.700 -0.170 0.000 0.750 446 E HN 0.210 nan 8.360 nan 0.000 0.452 447 V N 1.920 121.619 119.914 -0.359 0.000 2.287 447 V HA -0.296 3.822 4.120 -0.003 0.000 0.248 447 V C 2.039 178.027 176.094 -0.176 0.000 1.053 447 V CA 1.863 63.980 62.300 -0.304 0.000 1.027 447 V CB -0.499 30.975 31.823 -0.581 0.000 0.646 447 V HN 0.217 nan 8.190 nan 0.000 0.447 448 K N 0.093 120.210 120.400 -0.472 0.000 2.211 448 K HA -0.193 4.126 4.320 -0.003 0.000 0.204 448 K C 1.756 178.312 176.600 -0.073 0.000 1.047 448 K CA 1.503 57.405 56.287 -0.641 0.000 0.935 448 K CB -0.205 31.449 32.500 -1.411 0.000 0.728 448 K HN 0.572 nan 8.250 nan 0.000 0.452 449 E N 1.022 121.185 120.200 -0.062 0.000 2.476 449 E HA 0.014 4.363 4.350 -0.003 0.000 0.191 449 E C 0.065 176.736 176.600 0.118 0.000 1.064 449 E CA -0.279 56.148 56.400 0.045 0.000 0.866 449 E CB 0.490 30.182 29.700 -0.014 0.000 0.952 449 E HN 0.046 nan 8.360 nan 0.000 0.492 450 S N 1.043 116.863 115.700 0.200 0.000 2.585 450 S HA 0.064 4.532 4.470 -0.003 0.000 0.273 450 S C -1.685 173.047 174.600 0.220 0.000 1.339 450 S CA -1.459 56.861 58.200 0.201 0.000 1.028 450 S CB 0.842 64.182 63.200 0.233 0.000 0.906 450 S HN -0.136 nan 8.310 nan 0.000 0.528 451 P HA -0.043 nan 4.420 nan 0.000 0.218 451 P C 1.128 178.478 177.300 0.082 0.000 1.149 451 P CA 0.765 63.925 63.100 0.100 0.000 0.817 451 P CB -0.051 31.689 31.700 0.066 0.000 0.785 452 F N -0.499 119.381 119.950 -0.117 0.000 2.192 452 F HA -0.163 4.362 4.527 -0.003 0.000 0.301 452 F C 1.182 176.769 175.800 -0.355 0.000 1.079 452 F CA 1.534 59.349 58.000 -0.308 0.000 1.303 452 F CB -0.375 38.306 39.000 -0.532 0.000 1.024 452 F HN -0.195 nan 8.300 nan 0.000 0.494 453 F N -0.240 119.820 119.950 0.183 0.000 2.647 453 F HA 0.311 4.836 4.527 -0.003 0.000 0.300 453 F C 1.902 177.731 175.800 0.050 0.000 1.106 453 F CA -0.242 57.811 58.000 0.089 0.000 1.313 453 F CB -0.685 38.540 39.000 0.374 0.000 1.007 453 F HN -0.194 nan 8.300 nan 0.000 0.536 454 R N 0.631 121.224 120.500 0.156 0.000 2.211 454 R HA -0.171 4.167 4.340 -0.003 0.000 0.240 454 R C 1.920 178.251 176.300 0.052 0.000 1.144 454 R CA 1.772 57.938 56.100 0.110 0.000 0.992 454 R CB -0.115 30.218 30.300 0.054 0.000 0.869 454 R HN 0.370 nan 8.270 nan 0.000 0.462 455 S N -0.188 115.501 115.700 -0.019 0.000 2.446 455 S HA 0.073 4.541 4.470 -0.003 0.000 0.225 455 S C 1.100 175.665 174.600 -0.058 0.000 1.016 455 S CA 0.016 58.179 58.200 -0.062 0.000 0.943 455 S CB -0.034 63.081 63.200 -0.141 0.000 0.786 455 S HN 0.128 nan 8.310 nan 0.000 0.508 456 L N 2.394 123.559 121.223 -0.096 0.000 2.436 456 L HA 0.381 4.719 4.340 -0.003 0.000 0.265 456 L C -0.168 176.655 176.870 -0.079 0.000 1.168 456 L CA -0.188 54.533 54.840 -0.198 0.000 0.815 456 L CB 0.351 42.071 42.059 -0.564 0.000 1.109 456 L HN 0.220 nan 8.230 nan 0.000 0.462 457 D N 0.838 121.248 120.400 0.017 0.000 2.453 457 D HA 0.130 4.768 4.640 -0.003 0.000 0.238 457 D C 0.375 176.665 176.300 -0.017 0.000 1.088 457 D CA -0.454 53.574 54.000 0.045 0.000 0.854 457 D CB 0.836 41.675 40.800 0.065 0.000 1.076 457 D HN 0.299 nan 8.370 nan 0.000 0.533 458 W N 2.331 123.670 121.300 0.066 0.000 2.392 458 W HA -0.075 4.583 4.660 -0.002 0.000 0.279 458 W C 2.308 178.861 176.519 0.056 0.000 1.225 458 W CA 0.356 57.722 57.345 0.036 0.000 1.233 458 W CB -0.097 29.343 29.460 -0.033 0.000 1.122 458 W HN 0.535 nan 8.180 nan 0.000 0.561 459 Q N -0.179 119.750 119.800 0.215 0.000 2.061 459 Q HA -0.245 4.093 4.340 -0.003 0.000 0.204 459 Q C 2.086 178.166 176.000 0.133 0.000 0.984 459 Q CA 1.606 57.495 55.803 0.145 0.000 0.846 459 Q CB -0.330 28.450 28.738 0.069 0.000 0.902 459 Q HN 0.197 nan 8.270 nan 0.000 0.421 460 M N -0.387 119.217 119.600 0.007 0.000 2.476 460 M HA -0.086 4.393 4.480 -0.003 0.000 0.262 460 M C 2.037 178.235 176.300 -0.171 0.000 1.079 460 M CA 0.635 55.836 55.300 -0.165 0.000 1.104 460 M CB -0.228 32.118 32.600 -0.422 0.000 1.409 460 M HN 0.110 nan 8.290 nan 0.000 0.467 461 V N -0.529 119.383 119.914 -0.004 0.000 2.379 461 V HA -0.233 3.885 4.120 -0.003 0.000 0.245 461 V C 2.122 178.348 176.094 0.220 0.000 1.044 461 V CA 1.449 63.798 62.300 0.082 0.000 1.036 461 V CB -0.839 30.946 31.823 -0.064 0.000 0.664 461 V HN 0.286 nan 8.190 nan 0.000 0.453 462 F N 0.207 120.240 119.950 0.138 0.000 2.186 462 F HA -0.071 4.454 4.527 -0.003 0.000 0.299 462 F C 1.874 177.815 175.800 0.235 0.000 1.090 462 F CA 1.415 59.594 58.000 0.298 0.000 1.307 462 F CB 0.099 39.221 39.000 0.204 0.000 1.019 462 F HN 0.026 nan 8.300 nan 0.000 0.489 463 L N 0.193 121.528 121.223 0.188 0.000 2.599 463 L HA -0.011 4.327 4.340 -0.003 0.000 0.230 463 L C 0.433 177.253 176.870 -0.082 0.000 1.141 463 L CA 0.363 55.206 54.840 0.005 0.000 0.877 463 L CB -0.822 41.252 42.059 0.024 0.000 1.009 463 L HN 0.247 nan 8.230 nan 0.000 0.447 464 Q N 0.089 119.883 119.800 -0.011 0.000 2.463 464 Q HA -0.247 4.092 4.340 -0.003 0.000 0.299 464 Q C 0.705 176.722 176.000 0.029 0.000 1.353 464 Q CA 0.571 56.356 55.803 -0.030 0.000 0.828 464 Q CB -1.143 27.344 28.738 -0.418 0.000 1.157 464 Q HN 0.488 nan 8.270 nan 0.000 0.436 465 K N -0.720 119.681 120.400 0.002 0.000 2.353 465 K HA 0.127 4.445 4.320 -0.003 0.000 0.195 465 K C -0.039 176.542 176.600 -0.032 0.000 1.031 465 K CA 0.065 56.317 56.287 -0.059 0.000 1.079 465 K CB 0.487 32.884 32.500 -0.172 0.000 0.857 465 K HN 0.229 nan 8.250 nan 0.000 0.535 466 Y N 2.268 122.692 120.300 0.208 0.000 2.336 466 Y HA 0.091 4.639 4.550 -0.003 0.000 0.331 466 Y C -1.991 174.012 175.900 0.171 0.000 1.211 466 Y CA -2.397 55.815 58.100 0.186 0.000 1.346 466 Y CB 0.594 39.192 38.460 0.230 0.000 1.271 466 Y HN -0.001 nan 8.280 nan 0.000 0.538 467 P HA 0.243 nan 4.420 nan 0.000 0.297 467 P C -2.763 174.232 177.300 -0.508 0.000 1.319 467 P CA -2.154 60.892 63.100 -0.090 0.000 0.810 467 P CB 1.144 32.814 31.700 -0.050 0.000 0.947 468 P HA 0.153 nan 4.420 nan 0.000 0.271 468 P C -1.541 175.375 177.300 -0.640 0.000 1.216 468 P CA -1.300 61.109 63.100 -1.153 0.000 0.776 468 P CB -0.265 31.002 31.700 -0.721 0.000 0.881 469 P HA 0.024 nan 4.420 nan 0.000 0.236 469 P C -0.200 177.071 177.300 -0.047 0.000 1.177 469 P CA 0.931 63.865 63.100 -0.275 0.000 0.773 469 P CB 0.457 32.008 31.700 -0.249 0.000 0.878 470 L N 0.453 121.670 121.223 -0.009 0.000 2.491 470 L HA 0.461 4.799 4.340 -0.003 0.000 0.267 470 L C -1.134 175.811 176.870 0.125 0.000 0.971 470 L CA -1.355 53.572 54.840 0.146 0.000 0.857 470 L CB 1.124 43.379 42.059 0.326 0.000 1.226 470 L HN -0.253 nan 8.230 nan 0.000 0.408 471 I N 7.503 128.132 120.570 0.099 0.000 2.281 471 I HA 0.295 4.463 4.170 -0.003 0.000 0.293 471 I C -1.745 174.452 176.117 0.134 0.000 1.085 471 I CA -1.436 59.924 61.300 0.099 0.000 1.257 471 I CB 1.178 39.219 38.000 0.068 0.000 1.430 471 I HN 0.536 nan 8.210 nan 0.000 0.489 472 P HA 0.105 nan 4.420 nan 0.000 0.267 472 P C -2.289 175.092 177.300 0.135 0.000 1.200 472 P CA -0.632 62.601 63.100 0.222 0.000 0.772 472 P CB -0.149 31.694 31.700 0.238 0.000 0.855 473 P HA 0.275 nan 4.420 nan 0.000 0.279 473 P C -0.651 176.692 177.300 0.071 0.000 1.276 473 P CA -0.576 62.571 63.100 0.079 0.000 0.801 473 P CB 0.693 32.433 31.700 0.065 0.000 1.127 474 R N 0.081 120.609 120.500 0.048 0.000 2.449 474 R HA 0.494 4.832 4.340 -0.003 0.000 0.296 474 R C 0.862 177.184 176.300 0.037 0.000 1.047 474 R CA -0.055 56.066 56.100 0.036 0.000 1.018 474 R CB -0.896 29.419 30.300 0.024 0.000 0.962 474 R HN 0.698 nan 8.270 nan 0.000 0.428 497 K N 1.870 122.270 120.400 -0.000 0.000 2.469 497 K HA 0.726 5.044 4.320 -0.003 0.000 0.254 497 K C -1.846 174.752 176.600 -0.005 0.000 0.939 497 K CA -0.544 55.741 56.287 -0.004 0.000 0.812 497 K CB 3.145 35.641 32.500 -0.007 0.000 1.301 497 K HN -0.032 nan 8.250 nan 0.000 0.433 498 L N 5.023 126.242 121.223 -0.005 0.000 2.727 498 L HA 0.369 4.707 4.340 -0.003 0.000 0.255 498 L C -2.018 174.847 176.870 -0.008 0.000 0.983 498 L CA -0.191 54.647 54.840 -0.004 0.000 0.945 498 L CB 1.084 43.145 42.059 0.003 0.000 1.242 498 L HN 0.700 nan 8.230 nan 0.000 0.449 499 L N 2.633 123.846 121.223 -0.018 0.000 2.416 499 L HA 0.537 4.875 4.340 -0.003 0.000 0.263 499 L C 0.370 177.221 176.870 -0.030 0.000 1.065 499 L CA -0.600 54.225 54.840 -0.025 0.000 0.798 499 L CB 1.170 43.210 42.059 -0.033 0.000 1.267 499 L HN 0.511 nan 8.230 nan 0.000 0.467 500 D N -1.160 119.220 120.400 -0.032 0.000 2.369 500 D HA 0.044 4.682 4.640 -0.003 0.000 0.211 500 D C 1.202 177.469 176.300 -0.054 0.000 1.077 500 D CA 0.375 54.354 54.000 -0.035 0.000 0.842 500 D CB 0.706 41.493 40.800 -0.021 0.000 0.947 500 D HN 0.359 nan 8.370 nan 0.000 0.509 501 S N 0.440 116.103 115.700 -0.062 0.000 2.575 501 S HA 0.016 4.484 4.470 -0.003 0.000 0.215 501 S C 0.967 175.494 174.600 -0.121 0.000 0.966 501 S CA 0.190 58.343 58.200 -0.079 0.000 0.911 501 S CB 0.372 63.535 63.200 -0.062 0.000 0.780 501 S HN 0.161 nan 8.310 nan 0.000 0.514 502 D N 0.807 121.128 120.400 -0.131 0.000 2.388 502 D HA 0.086 4.725 4.640 -0.003 0.000 0.208 502 D C 1.977 178.106 176.300 -0.286 0.000 1.035 502 D CA 0.282 54.159 54.000 -0.204 0.000 0.875 502 D CB 0.127 40.850 40.800 -0.128 0.000 0.984 502 D HN 0.137 nan 8.370 nan 0.000 0.508 503 Q N 0.343 120.053 119.800 -0.150 0.000 2.311 503 Q HA -0.073 4.265 4.340 -0.003 0.000 0.203 503 Q C 1.530 177.445 176.000 -0.142 0.000 0.954 503 Q CA 0.611 56.360 55.803 -0.091 0.000 0.885 503 Q CB 0.293 29.018 28.738 -0.021 0.000 0.963 503 Q HN 0.412 nan 8.270 nan 0.000 0.471 504 E N 0.815 120.921 120.200 -0.156 0.000 2.208 504 E HA -0.066 4.283 4.350 -0.003 0.000 0.193 504 E C 1.489 177.968 176.600 -0.201 0.000 0.988 504 E CA 0.134 56.453 56.400 -0.136 0.000 0.828 504 E CB 0.107 29.750 29.700 -0.096 0.000 0.763 504 E HN 0.256 nan 8.360 nan 0.000 0.478 505 L N 0.654 121.656 121.223 -0.369 0.000 2.700 505 L HA -0.094 4.244 4.340 -0.003 0.000 0.240 505 L C 0.482 176.977 176.870 -0.626 0.000 1.162 505 L CA 0.410 54.950 54.840 -0.499 0.000 0.874 505 L CB -0.042 41.635 42.059 -0.637 0.000 1.001 505 L HN 0.281 nan 8.230 nan 0.000 0.447 506 Y N -1.247 118.958 120.300 -0.159 0.000 2.626 506 Y HA 0.189 4.737 4.550 -0.003 0.000 0.248 506 Y C 1.084 176.892 175.900 -0.154 0.000 1.147 506 Y CA -1.302 56.660 58.100 -0.230 0.000 1.219 506 Y CB -0.074 38.123 38.460 -0.438 0.000 1.279 506 Y HN 0.137 nan 8.280 nan 0.000 0.541 507 R N -0.060 120.445 120.500 0.008 0.000 2.641 507 R HA 0.186 4.525 4.340 -0.003 0.000 0.269 507 R C -0.086 176.280 176.300 0.111 0.000 1.074 507 R CA -0.172 55.950 56.100 0.036 0.000 1.133 507 R CB 0.059 30.367 30.300 0.013 0.000 1.029 507 R HN 0.107 nan 8.270 nan 0.000 0.488 508 N N -0.138 118.637 118.700 0.126 0.000 2.727 508 N HA -0.240 4.499 4.740 -0.003 0.000 0.249 508 N C -0.888 174.737 175.510 0.192 0.000 1.048 508 N CA 1.312 54.441 53.050 0.132 0.000 0.714 508 N CB -1.047 37.495 38.487 0.092 0.000 0.959 508 N HN 0.723 nan 8.380 nan 0.000 0.544 509 F N -0.035 119.956 119.950 0.068 0.000 2.592 509 F HA 0.360 4.885 4.527 -0.003 0.000 0.280 509 F C -1.598 174.257 175.800 0.091 0.000 1.083 509 F CA -0.249 57.793 58.000 0.070 0.000 1.365 509 F CB 0.218 39.245 39.000 0.045 0.000 1.100 509 F HN -0.137 nan 8.300 nan 0.000 0.633 510 P HA 0.262 nan 4.420 nan 0.000 0.267 510 P C -1.215 176.123 177.300 0.063 0.000 1.200 510 P CA 0.404 63.624 63.100 0.201 0.000 0.772 510 P CB 1.409 33.302 31.700 0.322 0.000 0.855 511 L N 1.398 122.653 121.223 0.052 0.000 2.612 511 L HA 0.563 4.902 4.340 -0.003 0.000 0.256 511 L C -1.328 175.591 176.870 0.083 0.000 0.949 511 L CA 0.070 54.928 54.840 0.029 0.000 0.867 511 L CB 2.201 44.234 42.059 -0.042 0.000 1.417 511 L HN 0.263 nan 8.230 nan 0.000 0.414 512 T N 4.894 119.475 114.554 0.044 0.000 2.876 512 T HA 0.646 4.995 4.350 -0.003 0.000 0.289 512 T C -0.722 173.951 174.700 -0.044 0.000 1.014 512 T CA -0.241 61.867 62.100 0.014 0.000 0.986 512 T CB 1.338 70.215 68.868 0.015 0.000 1.021 512 T HN 0.460 nan 8.240 nan 0.000 0.458 513 I N 2.927 123.437 120.570 -0.101 0.000 2.388 513 I HA 0.198 4.367 4.170 -0.003 0.000 0.281 513 I C 1.655 177.766 176.117 -0.010 0.000 1.046 513 I CA -0.336 60.933 61.300 -0.051 0.000 1.187 513 I CB 1.440 39.402 38.000 -0.063 0.000 1.351 513 I HN 0.697 nan 8.210 nan 0.000 0.472 514 S N 4.410 120.126 115.700 0.027 0.000 2.390 514 S HA -0.298 4.170 4.470 -0.003 0.000 0.234 514 S C 1.816 176.489 174.600 0.121 0.000 1.063 514 S CA 2.531 60.785 58.200 0.091 0.000 1.108 514 S CB -0.039 63.209 63.200 0.080 0.000 0.975 514 S HN 0.753 nan 8.310 nan 0.000 0.442 515 E N -0.040 120.197 120.200 0.062 0.000 2.118 515 E HA -0.173 4.175 4.350 -0.003 0.000 0.195 515 E C 2.461 179.076 176.600 0.026 0.000 0.992 515 E CA 1.012 57.435 56.400 0.039 0.000 0.804 515 E CB -0.040 29.672 29.700 0.020 0.000 0.741 515 E HN 0.459 nan 8.360 nan 0.000 0.458 516 R N -0.491 120.022 120.500 0.021 0.000 2.062 516 R HA -0.137 4.202 4.340 -0.003 0.000 0.229 516 R C 2.077 178.405 176.300 0.047 0.000 1.128 516 R CA 1.315 57.420 56.100 0.008 0.000 0.960 516 R CB -0.776 29.499 30.300 -0.042 0.000 0.855 516 R HN 0.375 nan 8.270 nan 0.000 0.432 517 W N 2.700 123.935 121.300 -0.107 0.000 2.358 517 W HA -0.192 4.466 4.660 -0.003 0.000 0.303 517 W C 2.061 178.573 176.519 -0.012 0.000 1.208 517 W CA 1.455 58.786 57.345 -0.023 0.000 1.274 517 W CB -0.090 29.370 29.460 -0.001 0.000 1.138 517 W HN 0.102 nan 8.180 nan 0.000 0.515 518 Q N -0.410 119.432 119.800 0.070 0.000 2.170 518 Q HA -0.274 4.064 4.340 -0.003 0.000 0.203 518 Q C 2.089 177.910 176.000 -0.300 0.000 0.976 518 Q CA 1.470 57.149 55.803 -0.206 0.000 0.858 518 Q CB -0.424 28.290 28.738 -0.040 0.000 0.907 518 Q HN 0.258 nan 8.270 nan 0.000 0.433 519 Q N 1.416 121.113 119.800 -0.172 0.000 2.050 519 Q HA -0.202 4.136 4.340 -0.003 0.000 0.202 519 Q C 1.689 177.572 176.000 -0.195 0.000 0.980 519 Q CA 1.798 57.503 55.803 -0.163 0.000 0.840 519 Q CB -0.140 28.545 28.738 -0.089 0.000 0.898 519 Q HN 0.455 nan 8.270 nan 0.000 0.424 520 E N -1.062 119.030 120.200 -0.180 0.000 2.058 520 E HA -0.153 4.195 4.350 -0.003 0.000 0.194 520 E C 1.814 178.261 176.600 -0.255 0.000 0.997 520 E CA 1.629 57.935 56.400 -0.157 0.000 0.801 520 E CB 0.027 29.706 29.700 -0.035 0.000 0.746 520 E HN 0.243 nan 8.360 nan 0.000 0.450 521 V N 1.329 120.958 119.914 -0.475 0.000 2.358 521 V HA -0.225 3.893 4.120 -0.003 0.000 0.246 521 V C 2.532 178.425 176.094 -0.336 0.000 1.047 521 V CA 1.721 63.734 62.300 -0.478 0.000 1.035 521 V CB -0.791 30.506 31.823 -0.876 0.000 0.658 521 V HN 0.467 nan 8.190 nan 0.000 0.452 522 A N 0.810 123.361 122.820 -0.448 0.000 1.978 522 A HA -0.237 4.081 4.320 -0.003 0.000 0.220 522 A C 2.146 179.638 177.584 -0.154 0.000 1.170 522 A CA 1.888 53.692 52.037 -0.388 0.000 0.636 522 A CB -0.392 18.363 19.000 -0.409 0.000 0.810 522 A HN 0.811 nan 8.150 nan 0.000 0.448 523 E N -0.872 119.245 120.200 -0.137 0.000 2.472 523 E HA 0.001 4.349 4.350 -0.003 0.000 0.196 523 E C 1.285 177.856 176.600 -0.048 0.000 1.033 523 E CA 1.003 57.355 56.400 -0.080 0.000 0.886 523 E CB -0.113 29.533 29.700 -0.089 0.000 0.944 523 E HN 0.625 nan 8.360 nan 0.000 0.492 524 T N -1.331 113.197 114.554 -0.044 0.000 3.447 524 T HA 0.063 4.411 4.350 -0.003 0.000 0.218 524 T C 1.845 176.565 174.700 0.034 0.000 0.972 524 T CA 0.738 62.831 62.100 -0.011 0.000 1.264 524 T CB -0.371 68.484 68.868 -0.022 0.000 1.284 524 T HN 0.094 nan 8.240 nan 0.000 0.361 525 V N -1.176 118.775 119.914 0.061 0.000 3.644 525 V HA 0.406 4.524 4.120 -0.003 0.000 0.267 525 V C 2.086 178.291 176.094 0.185 0.000 1.277 525 V CA 0.067 62.437 62.300 0.117 0.000 1.096 525 V CB -1.259 30.648 31.823 0.140 0.000 0.828 525 V HN 0.341 nan 8.190 nan 0.000 0.446 526 F N 2.933 122.870 119.950 -0.021 0.000 2.043 526 F HA -0.171 4.355 4.527 -0.003 0.000 0.297 526 F C 1.987 177.827 175.800 0.067 0.000 1.121 526 F CA 2.552 60.514 58.000 -0.063 0.000 1.199 526 F CB -0.387 38.437 39.000 -0.294 0.000 0.968 526 F HN 0.215 nan 8.300 nan 0.000 0.478 527 D N -0.700 119.738 120.400 0.064 0.000 2.097 527 D HA -0.158 4.480 4.640 -0.003 0.000 0.195 527 D C 2.420 178.718 176.300 -0.002 0.000 0.989 527 D CA 2.315 56.312 54.000 -0.006 0.000 0.827 527 D CB -0.918 39.913 40.800 0.052 0.000 0.966 527 D HN 0.434 nan 8.370 nan 0.000 0.456 528 T N -1.224 113.350 114.554 0.035 0.000 2.962 528 T HA -0.072 4.276 4.350 -0.003 0.000 0.270 528 T C 1.888 176.609 174.700 0.035 0.000 1.088 528 T CA 0.486 62.605 62.100 0.033 0.000 1.127 528 T CB -0.036 68.855 68.868 0.038 0.000 0.883 528 T HN 0.047 nan 8.240 nan 0.000 0.493 529 I N 1.731 122.339 120.570 0.063 0.000 2.703 529 I HA 0.068 4.236 4.170 -0.003 0.000 0.259 529 I C 2.088 178.227 176.117 0.036 0.000 1.151 529 I CA 0.512 61.854 61.300 0.071 0.000 1.470 529 I CB -0.951 37.160 38.000 0.185 0.000 1.112 529 I HN 0.232 nan 8.210 nan 0.000 0.437 530 N N 1.647 120.356 118.700 0.014 0.000 2.188 530 N HA -0.084 4.654 4.740 -0.003 0.000 0.184 530 N C 1.880 177.386 175.510 -0.006 0.000 1.018 530 N CA 1.463 54.503 53.050 -0.018 0.000 0.858 530 N CB -0.025 38.377 38.487 -0.142 0.000 0.989 530 N HN 0.299 nan 8.380 nan 0.000 0.426 531 A N 0.593 123.410 122.820 -0.005 0.000 1.968 531 A HA -0.089 4.229 4.320 -0.003 0.000 0.217 531 A C 2.190 179.777 177.584 0.004 0.000 1.169 531 A CA 1.247 53.288 52.037 0.006 0.000 0.638 531 A CB -0.303 18.702 19.000 0.009 0.000 0.812 531 A HN 0.275 nan 8.150 nan 0.000 0.446 532 E N 0.136 120.336 120.200 -0.000 0.000 2.006 532 E HA -0.144 4.205 4.350 -0.003 0.000 0.192 532 E C 2.067 178.657 176.600 -0.016 0.000 0.993 532 E CA 2.189 58.584 56.400 -0.007 0.000 0.808 532 E CB -0.307 29.386 29.700 -0.011 0.000 0.764 532 E HN 0.607 nan 8.360 nan 0.000 0.449 533 T N -1.281 113.255 114.554 -0.029 0.000 3.072 533 T HA -0.041 4.307 4.350 -0.003 0.000 0.266 533 T C 1.109 175.796 174.700 -0.021 0.000 1.127 533 T CA 0.848 62.923 62.100 -0.043 0.000 1.107 533 T CB -0.131 68.684 68.868 -0.090 0.000 0.910 533 T HN 0.017 nan 8.240 nan 0.000 0.513 534 D N 1.665 122.062 120.400 -0.004 0.000 2.097 534 D HA -0.025 4.613 4.640 -0.003 0.000 0.197 534 D C 2.256 178.560 176.300 0.007 0.000 0.984 534 D CA 0.888 54.895 54.000 0.010 0.000 0.826 534 D CB -0.285 40.529 40.800 0.024 0.000 0.973 534 D HN 0.365 nan 8.370 nan 0.000 0.460 535 R N 0.255 120.757 120.500 0.004 0.000 2.091 535 R HA -0.091 4.247 4.340 -0.003 0.000 0.238 535 R C 2.466 178.766 176.300 -0.001 0.000 1.136 535 R CA 0.791 56.893 56.100 0.004 0.000 0.959 535 R CB -0.276 30.025 30.300 0.002 0.000 0.856 535 R HN 0.163 nan 8.270 nan 0.000 0.437 536 L N 0.349 121.567 121.223 -0.007 0.000 1.989 536 L HA -0.219 4.119 4.340 -0.003 0.000 0.211 536 L C 2.382 179.250 176.870 -0.004 0.000 1.071 536 L CA 1.834 56.669 54.840 -0.010 0.000 0.749 536 L CB -0.545 41.502 42.059 -0.019 0.000 0.890 536 L HN 0.270 nan 8.230 nan 0.000 0.431 537 E N 0.064 120.262 120.200 -0.004 0.000 2.077 537 E HA -0.217 4.131 4.350 -0.003 0.000 0.193 537 E C 2.255 178.857 176.600 0.004 0.000 0.989 537 E CA 1.197 57.597 56.400 0.000 0.000 0.800 537 E CB -0.224 29.476 29.700 0.000 0.000 0.746 537 E HN 0.509 nan 8.360 nan 0.000 0.452 538 A N 0.926 123.749 122.820 0.006 0.000 2.067 538 A HA -0.108 4.210 4.320 -0.003 0.000 0.219 538 A C 1.965 179.551 177.584 0.004 0.000 1.158 538 A CA 0.929 52.969 52.037 0.006 0.000 0.661 538 A CB -0.190 18.817 19.000 0.011 0.000 0.801 538 A HN 0.040 nan 8.150 nan 0.000 0.452 539 R N -0.952 119.550 120.500 0.004 0.000 2.200 539 R HA 0.027 4.365 4.340 -0.003 0.000 0.208 539 R C 2.091 178.394 176.300 0.005 0.000 1.033 539 R CA 1.233 57.335 56.100 0.004 0.000 1.000 539 R CB -0.065 30.237 30.300 0.003 0.000 0.906 539 R HN 0.519 nan 8.270 nan 0.000 0.462 540 K N 0.889 121.292 120.400 0.005 0.000 2.076 540 K HA -0.051 4.267 4.320 -0.003 0.000 0.204 540 K C 1.864 178.470 176.600 0.010 0.000 1.051 540 K CA 1.052 57.345 56.287 0.009 0.000 0.949 540 K CB 0.209 32.714 32.500 0.009 0.000 0.726 540 K HN -0.138 nan 8.250 nan 0.000 0.443 541 K N -0.143 120.260 120.400 0.005 0.000 2.211 541 K HA -0.085 4.233 4.320 -0.003 0.000 0.203 541 K C 1.380 177.978 176.600 -0.003 0.000 1.050 541 K CA 1.584 57.870 56.287 -0.002 0.000 0.945 541 K CB 0.126 32.621 32.500 -0.009 0.000 0.732 541 K HN 0.229 nan 8.250 nan 0.000 0.451 542 T N 0.491 115.046 114.554 0.002 0.000 2.896 542 T HA -0.082 4.266 4.350 -0.003 0.000 0.263 542 T C 1.755 176.462 174.700 0.011 0.000 1.050 542 T CA 1.012 63.114 62.100 0.004 0.000 1.140 542 T CB 0.022 68.893 68.868 0.005 0.000 0.877 542 T HN 0.260 nan 8.240 nan 0.000 0.457 543 K N 1.240 121.648 120.400 0.014 0.000 2.057 543 K HA -0.069 4.249 4.320 -0.003 0.000 0.207 543 K C 2.038 178.655 176.600 0.028 0.000 1.049 543 K CA 1.174 57.472 56.287 0.018 0.000 0.931 543 K CB -0.020 32.489 32.500 0.015 0.000 0.714 543 K HN 0.150 nan 8.250 nan 0.000 0.440 544 N N 0.831 119.551 118.700 0.034 0.000 2.331 544 N HA -0.143 4.595 4.740 -0.003 0.000 0.180 544 N C 1.482 177.048 175.510 0.094 0.000 1.019 544 N CA 0.954 54.039 53.050 0.059 0.000 0.881 544 N CB -0.003 38.522 38.487 0.064 0.000 0.972 544 N HN 0.157 nan 8.380 nan 0.000 0.435 545 K N 1.270 121.708 120.400 0.064 0.000 2.366 545 K HA 0.054 4.372 4.320 -0.003 0.000 0.198 545 K C 1.747 178.389 176.600 0.070 0.000 1.044 545 K CA 0.735 57.064 56.287 0.070 0.000 0.973 545 K CB 0.256 32.755 32.500 -0.001 0.000 0.767 545 K HN 0.176 nan 8.250 nan 0.000 0.475 546 Q N -0.543 119.286 119.800 0.049 0.000 2.297 546 Q HA 0.106 4.444 4.340 -0.003 0.000 0.203 546 Q C 1.677 177.699 176.000 0.037 0.000 0.931 546 Q CA 0.667 56.493 55.803 0.037 0.000 0.885 546 Q CB 0.265 29.018 28.738 0.025 0.000 0.991 546 Q HN 0.270 nan 8.270 nan 0.000 0.498 547 L N -0.971 120.275 121.223 0.038 0.000 2.162 547 L HA 0.174 4.513 4.340 -0.003 0.000 0.205 547 L C 0.751 177.636 176.870 0.025 0.000 1.086 547 L CA 0.608 55.465 54.840 0.027 0.000 0.778 547 L CB 0.016 42.088 42.059 0.022 0.000 0.928 547 L HN 0.237 nan 8.230 nan 0.000 0.446 548 G N 1.012 109.841 108.800 0.048 0.000 2.730 548 G HA2 -0.099 3.859 3.960 -0.003 0.000 0.644 548 G HA3 -0.099 3.859 3.960 -0.003 0.000 0.644 548 G C -0.177 174.714 174.900 -0.014 0.000 1.168 548 G CA -0.612 44.496 45.100 0.014 0.000 1.240 548 G HN 0.405 nan 8.290 nan 0.000 0.551 549 H N 0.763 119.835 119.070 0.003 0.000 2.998 549 H HA 0.229 4.783 4.556 -0.003 0.000 0.353 549 H C 0.171 175.502 175.328 0.004 0.000 1.099 549 H CA 0.684 56.733 56.048 0.001 0.000 1.393 549 H CB 0.989 30.753 29.762 0.002 0.000 1.343 549 H HN 0.584 nan 8.280 nan 0.000 0.609 550 E N 1.882 122.077 120.200 -0.009 0.000 2.290 550 E HA 0.044 4.392 4.350 -0.003 0.000 0.277 550 E C -0.279 176.352 176.600 0.052 0.000 1.035 550 E CA -0.232 56.147 56.400 -0.034 0.000 0.873 550 E CB 0.587 30.297 29.700 0.017 0.000 1.029 550 E HN 0.564 nan 8.360 nan 0.000 0.419 551 E N 3.224 123.423 120.200 -0.002 0.000 1.985 551 E HA -0.045 4.303 4.350 -0.003 0.000 0.268 551 E C -0.567 176.077 176.600 0.073 0.000 1.219 551 E CA -0.229 56.244 56.400 0.121 0.000 0.942 551 E CB 0.130 29.875 29.700 0.076 0.000 1.045 551 E HN 0.391 nan 8.360 nan 0.000 0.413 552 D N 1.366 121.817 120.400 0.085 0.000 2.703 552 D HA -0.231 4.407 4.640 -0.003 0.000 0.225 552 D C 0.431 176.774 176.300 0.071 0.000 1.119 552 D CA 0.716 54.759 54.000 0.071 0.000 0.845 552 D CB 0.425 41.255 40.800 0.049 0.000 1.182 552 D HN 0.437 nan 8.370 nan 0.000 0.493 553 Y N 2.995 123.235 120.300 -0.100 0.000 2.483 553 Y HA -0.077 4.471 4.550 -0.003 0.000 0.291 553 Y C 1.909 177.691 175.900 -0.197 0.000 1.143 553 Y CA 1.431 59.416 58.100 -0.193 0.000 1.289 553 Y CB 0.099 38.338 38.460 -0.368 0.000 0.983 553 Y HN 0.484 nan 8.280 nan 0.000 0.556 554 A N -0.286 122.528 122.820 -0.010 0.000 2.218 554 A HA 0.195 4.513 4.320 -0.003 0.000 0.209 554 A C 0.605 178.232 177.584 0.071 0.000 1.168 554 A CA -0.072 52.008 52.037 0.071 0.000 0.804 554 A CB -0.548 18.616 19.000 0.273 0.000 0.834 554 A HN 0.320 nan 8.150 nan 0.000 0.482 555 L N -1.665 119.571 121.223 0.023 0.000 2.379 555 L HA 0.548 4.886 4.340 -0.003 0.000 0.269 555 L C 1.558 178.429 176.870 0.001 0.000 1.084 555 L CA 0.342 55.202 54.840 0.034 0.000 0.802 555 L CB 0.804 42.884 42.059 0.034 0.000 1.175 555 L HN 0.425 nan 8.230 nan 0.000 0.448 556 G N 0.883 109.693 108.800 0.017 0.000 2.168 556 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.263 556 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.263 556 G C 0.242 175.146 174.900 0.007 0.000 0.977 556 G CA 0.740 45.843 45.100 0.004 0.000 0.659 556 G HN 0.610 nan 8.290 nan 0.000 0.533 557 K N -0.579 119.844 120.400 0.039 0.000 2.209 557 K HA 0.579 4.897 4.320 -0.003 0.000 0.252 557 K C 0.094 176.769 176.600 0.125 0.000 1.062 557 K CA -0.146 56.187 56.287 0.077 0.000 1.003 557 K CB 0.439 33.016 32.500 0.127 0.000 1.495 557 K HN 0.055 nan 8.250 nan 0.000 0.641 558 D N -0.176 120.350 120.400 0.210 0.000 2.755 558 D HA 0.054 4.692 4.640 -0.003 0.000 0.257 558 D C -0.343 176.084 176.300 0.211 0.000 1.291 558 D CA -0.429 53.679 54.000 0.179 0.000 0.836 558 D CB -0.687 40.200 40.800 0.145 0.000 1.059 558 D HN 0.262 nan 8.370 nan 0.000 0.486 559 C N 0.549 119.938 119.300 0.149 0.000 2.642 559 C HA 0.220 4.678 4.460 -0.003 0.000 0.420 559 C C 1.825 176.763 174.990 -0.087 0.000 1.349 559 C CA -0.273 58.640 59.018 -0.175 0.000 1.821 559 C CB -0.962 26.655 27.740 -0.205 0.000 2.637 559 C HN 0.524 nan 8.230 nan 0.000 0.605 560 I N 3.474 123.964 120.570 -0.133 0.000 2.512 560 I HA 0.193 4.362 4.170 -0.003 0.000 0.247 560 I C 0.863 176.872 176.117 -0.181 0.000 1.094 560 I CA 0.644 61.885 61.300 -0.099 0.000 1.427 560 I CB -0.072 37.890 38.000 -0.062 0.000 1.149 560 I HN 0.669 nan 8.210 nan 0.000 0.438 561 M N -0.550 118.910 119.600 -0.233 0.000 2.471 561 M HA 0.310 4.789 4.480 -0.003 0.000 0.284 561 M C -1.953 174.205 176.300 -0.237 0.000 1.203 561 M CA -0.558 54.502 55.300 -0.400 0.000 0.915 561 M CB 2.119 34.371 32.600 -0.579 0.000 1.734 561 M HN 0.208 nan 8.290 nan 0.000 0.485 562 H N 0.759 119.792 119.070 -0.061 0.000 3.016 562 H HA 0.981 5.536 4.556 -0.003 0.000 0.362 562 H C -0.840 174.459 175.328 -0.049 0.000 1.233 562 H CA -0.668 55.400 56.048 0.034 0.000 1.124 562 H CB 1.732 31.564 29.762 0.117 0.000 1.850 562 H HN 0.969 nan 8.280 nan 0.000 0.549 563 G N -0.047 108.590 108.800 -0.273 0.000 2.343 563 G HA2 0.211 4.169 3.960 -0.003 0.000 0.298 563 G HA3 0.211 4.169 3.960 -0.003 0.000 0.298 563 G C -1.846 172.779 174.900 -0.459 0.000 1.644 563 G CA -1.343 43.536 45.100 -0.368 0.000 0.958 563 G HN 0.548 nan 8.290 nan 0.000 0.702 564 Y N 0.477 120.615 120.300 -0.271 0.000 2.881 564 Y HA 0.377 4.925 4.550 -0.003 0.000 0.335 564 Y C 1.426 177.255 175.900 -0.117 0.000 1.263 564 Y CA 1.056 59.121 58.100 -0.058 0.000 1.572 564 Y CB 0.304 38.813 38.460 0.082 0.000 1.237 564 Y HN 0.552 nan 8.280 nan 0.000 0.568 565 M N 0.807 120.430 119.600 0.038 0.000 2.716 565 M HA 0.527 5.005 4.480 -0.003 0.000 0.278 565 M C -0.735 175.544 176.300 -0.035 0.000 1.281 565 M CA -0.623 54.542 55.300 -0.225 0.000 0.814 565 M CB 2.485 34.593 32.600 -0.821 0.000 1.719 565 M HN 0.365 nan 8.290 nan 0.000 0.457 566 S N 0.116 115.736 115.700 -0.133 0.000 2.568 566 S HA 0.761 5.229 4.470 -0.003 0.000 0.293 566 S C -1.257 173.391 174.600 0.080 0.000 1.089 566 S CA -1.054 57.153 58.200 0.011 0.000 0.945 566 S CB 2.035 65.214 63.200 -0.035 0.000 1.077 566 S HN 0.610 nan 8.310 nan 0.000 0.485 567 K N 0.099 120.575 120.400 0.127 0.000 2.372 567 K HA 0.744 5.062 4.320 -0.003 0.000 0.251 567 K C -1.089 175.344 176.600 -0.278 0.000 1.055 567 K CA -0.965 55.220 56.287 -0.171 0.000 0.879 567 K CB 0.766 32.970 32.500 -0.492 0.000 1.384 567 K HN 0.352 nan 8.250 nan 0.000 0.465 568 M N -0.489 118.780 119.600 -0.552 0.000 2.849 568 M HA 0.689 5.167 4.480 -0.003 0.000 0.299 568 M C -0.154 175.981 176.300 -0.276 0.000 1.223 568 M CA -0.728 54.232 55.300 -0.567 0.000 0.856 568 M CB 1.765 33.950 32.600 -0.692 0.000 1.680 568 M HN 1.015 nan 8.290 nan 0.000 0.506 577 Q N 0.957 120.872 119.800 0.193 0.000 2.304 577 Q HA 0.480 4.819 4.340 -0.003 0.000 0.270 577 Q C -0.771 175.298 176.000 0.115 0.000 1.035 577 Q CA -1.059 54.815 55.803 0.118 0.000 0.781 577 Q CB 2.643 31.427 28.738 0.078 0.000 1.261 577 Q HN 0.308 nan 8.270 nan 0.000 0.444 578 R N 2.921 123.485 120.500 0.106 0.000 2.235 578 R HA 0.323 4.661 4.340 -0.003 0.000 0.338 578 R C -0.745 175.671 176.300 0.194 0.000 1.087 578 R CA -0.287 55.883 56.100 0.117 0.000 0.948 578 R CB 0.319 30.643 30.300 0.039 0.000 1.099 578 R HN 0.381 nan 8.270 nan 0.000 0.483 579 R N 2.754 123.392 120.500 0.231 0.000 2.875 579 R HA 0.236 4.575 4.340 -0.003 0.000 0.251 579 R C -1.236 175.221 176.300 0.261 0.000 1.123 579 R CA -1.035 55.179 56.100 0.191 0.000 1.064 579 R CB 0.481 30.745 30.300 -0.060 0.000 1.205 579 R HN 0.514 nan 8.270 nan 0.000 0.503 580 Y N 0.620 120.890 120.300 -0.050 0.000 2.369 580 Y HA 0.388 4.936 4.550 -0.003 0.000 0.337 580 Y C -0.769 174.951 175.900 -0.300 0.000 0.961 580 Y CA -0.524 57.426 58.100 -0.251 0.000 1.186 580 Y CB 0.485 38.649 38.460 -0.494 0.000 1.139 580 Y HN 0.371 nan 8.280 nan 0.000 0.494 581 F N 4.680 124.301 119.950 -0.547 0.000 2.377 581 F HA 0.414 4.940 4.527 -0.003 0.000 0.328 581 F C -0.916 174.729 175.800 -0.260 0.000 1.094 581 F CA -0.362 57.508 58.000 -0.217 0.000 1.093 581 F CB 0.900 39.735 39.000 -0.276 0.000 1.214 581 F HN 0.346 nan 8.300 nan 0.000 0.518 582 Y N 2.705 123.277 120.300 0.452 0.000 2.322 582 Y HA 0.376 4.925 4.550 -0.003 0.000 0.324 582 Y C -0.844 175.232 175.900 0.293 0.000 1.027 582 Y CA -1.016 57.287 58.100 0.339 0.000 1.179 582 Y CB 1.498 40.170 38.460 0.354 0.000 1.136 582 Y HN 0.311 nan 8.280 nan 0.000 0.449 583 L N 4.888 126.334 121.223 0.373 0.000 2.281 583 L HA 0.538 4.876 4.340 -0.003 0.000 0.285 583 L C -1.486 175.368 176.870 -0.027 0.000 1.074 583 L CA -0.031 54.988 54.840 0.299 0.000 0.817 583 L CB -0.393 41.877 42.059 0.353 0.000 1.168 583 L HN 0.405 nan 8.230 nan 0.000 0.434 584 F N 5.318 125.426 119.950 0.264 0.000 2.594 584 F HA 0.525 5.051 4.527 -0.003 0.000 0.335 584 F C -1.386 174.502 175.800 0.147 0.000 1.058 584 F CA -1.438 56.671 58.000 0.182 0.000 0.981 584 F CB 0.808 39.905 39.000 0.162 0.000 1.289 584 F HN 0.384 nan 8.300 nan 0.000 0.490 585 P HA -0.137 nan 4.420 nan 0.000 0.217 585 P C 0.496 177.912 177.300 0.194 0.000 1.150 585 P CA 1.431 64.653 63.100 0.203 0.000 0.832 585 P CB 0.113 31.905 31.700 0.153 0.000 0.787 586 N N -0.761 118.057 118.700 0.196 0.000 2.204 586 N HA 0.040 4.779 4.740 -0.003 0.000 0.219 586 N C 0.004 175.607 175.510 0.154 0.000 1.151 586 N CA -0.170 52.966 53.050 0.144 0.000 0.867 586 N CB 0.115 38.652 38.487 0.083 0.000 1.043 586 N HN 0.180 nan 8.380 nan 0.000 0.516 587 R N -1.656 118.985 120.500 0.235 0.000 2.825 587 R HA 0.380 4.719 4.340 -0.003 0.000 0.274 587 R C -2.187 174.349 176.300 0.394 0.000 1.026 587 R CA -0.984 55.266 56.100 0.249 0.000 0.867 587 R CB 0.139 30.535 30.300 0.162 0.000 1.268 587 R HN -0.024 nan 8.270 nan 0.000 0.491 588 L N 1.244 122.697 121.223 0.383 0.000 2.313 588 L HA 0.542 4.880 4.340 -0.003 0.000 0.283 588 L C -0.789 176.382 176.870 0.501 0.000 1.013 588 L CA -0.080 55.073 54.840 0.521 0.000 0.816 588 L CB 1.680 44.059 42.059 0.534 0.000 1.236 588 L HN 0.744 nan 8.230 nan 0.000 0.419 589 E N 3.828 124.365 120.200 0.561 0.000 2.244 589 E HA 0.581 4.929 4.350 -0.003 0.000 0.266 589 E C -1.709 175.095 176.600 0.341 0.000 0.914 589 E CA -0.510 56.089 56.400 0.332 0.000 0.794 589 E CB 1.882 31.821 29.700 0.397 0.000 1.210 589 E HN 0.652 nan 8.360 nan 0.000 0.414 590 W N 0.699 121.943 121.300 -0.094 0.000 3.032 590 W HA 0.682 5.340 4.660 -0.003 0.000 0.341 590 W C -1.062 175.350 176.519 -0.178 0.000 1.202 590 W CA -1.041 56.080 57.345 -0.373 0.000 1.132 590 W CB 0.766 29.635 29.460 -0.985 0.000 1.465 590 W HN 0.508 nan 8.180 nan 0.000 0.576 591 R N 0.692 121.256 120.500 0.106 0.000 2.710 591 R HA 0.799 5.138 4.340 -0.003 0.000 0.270 591 R C -0.335 176.040 176.300 0.125 0.000 1.021 591 R CA -0.946 55.207 56.100 0.088 0.000 0.889 591 R CB 1.110 31.426 30.300 0.027 0.000 1.243 591 R HN 0.862 nan 8.270 nan 0.000 0.464 592 G N 0.257 109.122 108.800 0.109 0.000 2.504 592 G HA2 0.306 4.264 3.960 -0.003 0.000 0.288 592 G HA3 0.306 4.264 3.960 -0.003 0.000 0.288 592 G C -0.814 174.138 174.900 0.087 0.000 1.182 592 G CA -0.828 44.339 45.100 0.111 0.000 0.894 592 G HN 0.614 nan 8.290 nan 0.000 0.521 593 E N -0.604 119.656 120.200 0.100 0.000 2.415 593 E HA 0.354 4.703 4.350 -0.003 0.000 0.263 593 E C 1.208 177.832 176.600 0.039 0.000 0.995 593 E CA 1.408 57.853 56.400 0.074 0.000 0.915 593 E CB 0.657 30.412 29.700 0.092 0.000 0.951 593 E HN 0.888 nan 8.360 nan 0.000 0.449 594 G N 2.870 111.680 108.800 0.018 0.000 2.308 594 G HA2 -0.282 3.677 3.960 -0.003 0.000 0.221 594 G HA3 -0.282 3.677 3.960 -0.003 0.000 0.221 594 G C 0.256 175.152 174.900 -0.006 0.000 1.032 594 G CA 0.307 45.411 45.100 0.007 0.000 0.623 594 G HN 0.622 nan 8.290 nan 0.000 0.506 595 E N 0.614 120.810 120.200 -0.008 0.000 2.285 595 E HA 0.804 5.153 4.350 -0.003 0.000 0.254 595 E C 0.164 176.733 176.600 -0.052 0.000 1.011 595 E CA -0.406 55.980 56.400 -0.024 0.000 0.873 595 E CB 1.721 31.411 29.700 -0.017 0.000 1.229 595 E HN 1.026 nan 8.360 nan 0.000 0.422 596 A N 0.847 123.621 122.820 -0.077 0.000 2.294 596 A HA 0.522 4.841 4.320 -0.003 0.000 0.330 596 A C -2.400 175.080 177.584 -0.175 0.000 1.133 596 A CA -1.917 50.027 52.037 -0.155 0.000 0.836 596 A CB 0.261 19.195 19.000 -0.111 0.000 1.190 596 A HN 0.496 nan 8.150 nan 0.000 0.492 597 P HA 0.006 nan 4.420 nan 0.000 0.259 597 P C -0.238 176.955 177.300 -0.179 0.000 1.163 597 P CA 0.814 63.783 63.100 -0.217 0.000 0.760 597 P CB 0.361 31.923 31.700 -0.230 0.000 0.762 598 Q N 0.447 120.118 119.800 -0.214 0.000 2.073 598 Q HA 0.171 4.510 4.340 -0.003 0.000 0.215 598 Q C -0.072 175.774 176.000 -0.256 0.000 0.776 598 Q CA 0.271 55.965 55.803 -0.181 0.000 1.008 598 Q CB 0.769 29.436 28.738 -0.118 0.000 1.196 598 Q HN 0.604 nan 8.270 nan 0.000 0.458 599 S N -0.076 115.353 115.700 -0.451 0.000 2.615 599 S HA 0.835 5.303 4.470 -0.003 0.000 0.269 599 S C -0.907 173.066 174.600 -1.044 0.000 1.161 599 S CA -0.790 57.032 58.200 -0.631 0.000 0.817 599 S CB 1.992 64.846 63.200 -0.577 0.000 1.131 599 S HN 0.158 nan 8.310 nan 0.000 0.467 600 L N -1.877 118.709 121.223 -1.062 0.000 3.176 600 L HA 0.950 5.288 4.340 -0.003 0.000 0.294 600 L C -2.264 174.360 176.870 -0.409 0.000 0.981 600 L CA -0.916 53.406 54.840 -0.864 0.000 1.015 600 L CB 0.917 42.773 42.059 -0.340 0.000 1.591 600 L HN 1.089 nan 8.230 nan 0.000 0.371 601 L N 0.285 121.463 121.223 -0.076 0.000 2.526 601 L HA 0.821 5.160 4.340 -0.003 0.000 0.263 601 L C -0.624 176.291 176.870 0.076 0.000 0.943 601 L CA 0.484 55.337 54.840 0.021 0.000 0.859 601 L CB 2.297 44.410 42.059 0.089 0.000 1.313 601 L HN 1.095 nan 8.230 nan 0.000 0.406 602 T N 1.373 115.953 114.554 0.042 0.000 2.928 602 T HA 0.306 4.654 4.350 -0.003 0.000 0.284 602 T C 1.247 176.000 174.700 0.089 0.000 1.008 602 T CA -0.857 61.285 62.100 0.070 0.000 1.057 602 T CB 1.170 70.061 68.868 0.038 0.000 1.018 602 T HN 0.603 nan 8.240 nan 0.000 0.493 603 M N 0.858 120.536 119.600 0.129 0.000 2.159 603 M HA -0.063 4.415 4.480 -0.003 0.000 0.263 603 M C 2.068 178.436 176.300 0.113 0.000 1.063 603 M CA 1.548 56.942 55.300 0.157 0.000 1.110 603 M CB -1.425 31.295 32.600 0.199 0.000 1.374 603 M HN 0.818 nan 8.290 nan 0.000 0.411 604 E N 0.571 120.821 120.200 0.084 0.000 2.097 604 E HA -0.237 4.111 4.350 -0.003 0.000 0.196 604 E C 1.738 178.353 176.600 0.026 0.000 1.000 604 E CA 1.653 58.089 56.400 0.060 0.000 0.804 604 E CB -0.187 29.538 29.700 0.042 0.000 0.740 604 E HN 0.708 nan 8.360 nan 0.000 0.454 605 E N 0.685 120.891 120.200 0.010 0.000 2.481 605 E HA -0.030 4.319 4.350 -0.003 0.000 0.195 605 E C 0.457 177.027 176.600 -0.049 0.000 1.047 605 E CA 0.082 56.473 56.400 -0.015 0.000 0.867 605 E CB -0.011 29.680 29.700 -0.015 0.000 0.858 605 E HN 0.202 nan 8.360 nan 0.000 0.513 606 I N 2.594 123.115 120.570 -0.082 0.000 2.379 606 I HA -0.020 4.148 4.170 -0.003 0.000 0.290 606 I C 1.288 177.208 176.117 -0.329 0.000 1.063 606 I CA 0.014 61.196 61.300 -0.196 0.000 1.351 606 I CB 1.074 38.922 38.000 -0.254 0.000 1.410 606 I HN 0.109 nan 8.210 nan 0.000 0.505 607 Q N 3.518 123.179 119.800 -0.232 0.000 2.331 607 Q HA 0.024 4.363 4.340 -0.003 0.000 0.203 607 Q C 0.201 176.037 176.000 -0.274 0.000 0.944 607 Q CA 0.433 56.119 55.803 -0.196 0.000 0.892 607 Q CB 0.442 29.131 28.738 -0.082 0.000 0.983 607 Q HN 0.790 nan 8.270 nan 0.000 0.482 608 S N -1.479 114.012 115.700 -0.348 0.000 2.675 608 S HA 0.251 4.719 4.470 -0.003 0.000 0.297 608 S C -1.505 173.049 174.600 -0.077 0.000 1.035 608 S CA -0.972 57.120 58.200 -0.181 0.000 0.852 608 S CB 0.993 64.177 63.200 -0.027 0.000 1.051 608 S HN -0.102 nan 8.310 nan 0.000 0.451 609 V N 3.673 123.629 119.914 0.071 0.000 2.376 609 V HA 0.673 4.791 4.120 -0.003 0.000 0.287 609 V C -0.161 176.001 176.094 0.114 0.000 1.015 609 V CA -0.503 61.866 62.300 0.114 0.000 0.834 609 V CB 1.204 33.147 31.823 0.200 0.000 1.001 609 V HN 0.890 nan 8.190 nan 0.000 0.428 610 E N 3.157 123.402 120.200 0.074 0.000 2.396 610 E HA 0.596 4.945 4.350 -0.003 0.000 0.251 610 E C -0.877 175.753 176.600 0.050 0.000 0.949 610 E CA -0.723 55.714 56.400 0.062 0.000 0.834 610 E CB 2.274 32.002 29.700 0.047 0.000 1.309 610 E HN 0.765 nan 8.360 nan 0.000 0.405 611 E N 0.624 120.849 120.200 0.040 0.000 2.216 611 E HA 0.381 4.729 4.350 -0.003 0.000 0.260 611 E C -1.093 175.521 176.600 0.023 0.000 0.880 611 E CA -0.695 55.723 56.400 0.030 0.000 0.765 611 E CB 1.637 31.358 29.700 0.034 0.000 1.174 611 E HN 0.239 nan 8.360 nan 0.000 0.417 612 T N 2.229 116.793 114.554 0.017 0.000 2.876 612 T HA 0.291 4.640 4.350 -0.003 0.000 0.289 612 T C -0.771 173.937 174.700 0.013 0.000 1.014 612 T CA -0.538 61.571 62.100 0.016 0.000 0.986 612 T CB 1.077 69.954 68.868 0.015 0.000 1.021 612 T HN 0.409 nan 8.240 nan 0.000 0.458 613 Q N 3.219 123.025 119.800 0.010 0.000 2.286 613 Q HA 0.407 4.745 4.340 -0.003 0.000 0.267 613 Q C -0.554 175.455 176.000 0.015 0.000 1.028 613 Q CA 0.246 56.052 55.803 0.005 0.000 0.901 613 Q CB 0.666 29.404 28.738 0.001 0.000 1.183 613 Q HN 0.542 nan 8.270 nan 0.000 0.392 614 I N 3.903 124.488 120.570 0.025 0.000 2.466 614 I HA 0.154 4.322 4.170 -0.003 0.000 0.279 614 I C -0.595 175.547 176.117 0.041 0.000 1.033 614 I CA -0.618 60.713 61.300 0.052 0.000 1.123 614 I CB 1.016 39.086 38.000 0.117 0.000 1.237 614 I HN 0.628 nan 8.210 nan 0.000 0.460 615 K N 5.529 125.943 120.400 0.024 0.000 3.653 615 K HA -0.200 4.118 4.320 -0.003 0.000 0.275 615 K C -0.040 176.548 176.600 -0.020 0.000 0.962 615 K CA 0.520 56.812 56.287 0.008 0.000 0.773 615 K CB -1.007 31.509 32.500 0.025 0.000 1.463 615 K HN 0.784 nan 8.250 nan 0.000 0.450 616 E N -1.701 118.484 120.200 -0.026 0.000 2.791 616 E HA -0.277 4.071 4.350 -0.003 0.000 0.271 616 E C -0.394 176.161 176.600 -0.075 0.000 1.044 616 E CA 0.862 57.234 56.400 -0.047 0.000 0.814 616 E CB -0.411 29.256 29.700 -0.054 0.000 1.400 616 E HN 0.366 nan 8.360 nan 0.000 0.423 617 R N 0.444 120.903 120.500 -0.067 0.000 2.686 617 R HA 0.379 4.717 4.340 -0.003 0.000 0.283 617 R C -0.336 175.919 176.300 -0.075 0.000 0.978 617 R CA -0.800 55.239 56.100 -0.100 0.000 0.897 617 R CB 1.348 31.566 30.300 -0.137 0.000 1.192 617 R HN -0.049 nan 8.270 nan 0.000 0.457 618 K N 1.932 122.280 120.400 -0.086 0.000 2.285 618 K HA 0.339 4.657 4.320 -0.003 0.000 0.286 618 K C -0.498 176.063 176.600 -0.065 0.000 1.072 618 K CA -0.144 56.110 56.287 -0.054 0.000 0.913 618 K CB 0.470 32.947 32.500 -0.038 0.000 1.067 618 K HN 0.527 nan 8.250 nan 0.000 0.479 619 C N 2.544 121.823 119.300 -0.036 0.000 2.971 619 C HA 0.501 4.960 4.460 -0.003 0.000 0.310 619 C C -0.244 174.739 174.990 -0.012 0.000 1.285 619 C CA -1.246 57.752 59.018 -0.033 0.000 1.593 619 C CB 0.746 28.496 27.740 0.017 0.000 2.076 619 C HN 0.683 nan 8.230 nan 0.000 0.472 620 L N 2.253 123.459 121.223 -0.027 0.000 2.264 620 L HA 0.430 4.768 4.340 -0.003 0.000 0.289 620 L C -0.415 176.447 176.870 -0.013 0.000 1.044 620 L CA -0.366 54.465 54.840 -0.015 0.000 0.807 620 L CB 1.052 43.088 42.059 -0.038 0.000 1.192 620 L HN 0.507 nan 8.230 nan 0.000 0.425 621 L N 5.636 126.865 121.223 0.010 0.000 2.276 621 L HA 0.375 4.713 4.340 -0.003 0.000 0.286 621 L C -0.683 176.207 176.870 0.032 0.000 1.061 621 L CA 0.259 55.106 54.840 0.012 0.000 0.807 621 L CB 0.867 42.936 42.059 0.016 0.000 1.177 621 L HN 0.473 nan 8.230 nan 0.000 0.429 622 L N 5.913 127.166 121.223 0.051 0.000 2.387 622 L HA 0.389 4.727 4.340 -0.003 0.000 0.259 622 L C -0.074 176.837 176.870 0.069 0.000 1.050 622 L CA -0.604 54.287 54.840 0.085 0.000 0.922 622 L CB 0.696 42.871 42.059 0.195 0.000 1.280 622 L HN 0.676 nan 8.230 nan 0.000 0.449 623 K N 2.911 123.321 120.400 0.017 0.000 2.448 623 K HA 0.393 4.711 4.320 -0.003 0.000 0.278 623 K C -0.577 176.009 176.600 -0.023 0.000 1.009 623 K CA 0.467 56.755 56.287 0.001 0.000 0.995 623 K CB 0.956 33.448 32.500 -0.013 0.000 0.917 623 K HN 0.401 nan 8.250 nan 0.000 0.481 624 I N 1.676 122.241 120.570 -0.008 0.000 2.892 624 I HA 0.235 4.404 4.170 -0.003 0.000 0.306 624 I C 1.467 177.573 176.117 -0.018 0.000 1.078 624 I CA -0.919 60.368 61.300 -0.022 0.000 1.032 624 I CB 1.879 39.873 38.000 -0.009 0.000 1.229 624 I HN 0.605 nan 8.210 nan 0.000 0.435 625 R N 2.460 122.947 120.500 -0.023 0.000 2.133 625 R HA -0.207 4.131 4.340 -0.003 0.000 0.245 625 R C 1.646 177.942 176.300 -0.007 0.000 1.137 625 R CA 2.328 58.419 56.100 -0.014 0.000 0.947 625 R CB -0.542 29.751 30.300 -0.012 0.000 0.865 625 R HN 0.953 nan 8.270 nan 0.000 0.437 626 G N -1.630 107.168 108.800 -0.004 0.000 2.807 626 G HA2 0.066 4.024 3.960 -0.003 0.000 0.207 626 G HA3 0.066 4.024 3.960 -0.003 0.000 0.207 626 G C 0.820 175.720 174.900 0.002 0.000 1.151 626 G CA 0.672 45.772 45.100 -0.001 0.000 0.800 626 G HN 0.646 nan 8.290 nan 0.000 0.523 627 G N -0.770 108.031 108.800 0.001 0.000 2.175 627 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.244 627 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.244 627 G C 0.380 175.285 174.900 0.008 0.000 0.982 627 G CA 0.332 45.434 45.100 0.003 0.000 0.641 627 G HN 0.602 nan 8.290 nan 0.000 0.527 628 K N 1.228 121.635 120.400 0.012 0.000 2.276 628 K HA 0.609 4.927 4.320 -0.003 0.000 0.285 628 K C 0.401 177.028 176.600 0.044 0.000 1.062 628 K CA -0.205 56.097 56.287 0.026 0.000 0.918 628 K CB 0.530 33.044 32.500 0.024 0.000 1.055 628 K HN 0.426 nan 8.250 nan 0.000 0.477 629 Q N 2.792 122.624 119.800 0.052 0.000 2.256 629 Q HA 0.425 4.763 4.340 -0.003 0.000 0.257 629 Q C -1.169 174.918 176.000 0.145 0.000 0.936 629 Q CA -0.560 55.286 55.803 0.071 0.000 0.903 629 Q CB 1.359 30.111 28.738 0.024 0.000 1.263 629 Q HN 0.591 nan 8.270 nan 0.000 0.440 630 F N 2.826 122.750 119.950 -0.043 0.000 2.529 630 F HA 0.590 5.115 4.527 -0.003 0.000 0.320 630 F C -1.007 174.747 175.800 -0.076 0.000 1.118 630 F CA -1.044 56.920 58.000 -0.060 0.000 0.915 630 F CB 1.203 40.184 39.000 -0.031 0.000 1.161 630 F HN 0.322 nan 8.300 nan 0.000 0.445 631 V N 4.909 124.506 119.914 -0.527 0.000 2.656 631 V HA 0.691 4.809 4.120 -0.003 0.000 0.307 631 V C -1.043 174.814 176.094 -0.395 0.000 1.051 631 V CA -0.856 61.229 62.300 -0.357 0.000 0.893 631 V CB 1.525 33.228 31.823 -0.201 0.000 0.999 631 V HN 0.760 nan 8.190 nan 0.000 0.426 632 L N 3.120 124.209 121.223 -0.224 0.000 2.323 632 L HA 0.758 5.097 4.340 -0.003 0.000 0.265 632 L C -0.377 176.413 176.870 -0.133 0.000 1.012 632 L CA -0.495 54.203 54.840 -0.237 0.000 0.820 632 L CB 2.290 44.091 42.059 -0.430 0.000 1.334 632 L HN 0.728 nan 8.230 nan 0.000 0.427 633 Q N 0.585 120.234 119.800 -0.252 0.000 2.281 633 Q HA 0.432 4.770 4.340 -0.003 0.000 0.263 633 Q C -1.788 174.017 176.000 -0.325 0.000 0.989 633 Q CA -0.550 55.052 55.803 -0.336 0.000 0.852 633 Q CB 2.636 30.975 28.738 -0.665 0.000 1.337 633 Q HN 0.709 nan 8.270 nan 0.000 0.418 634 C N 0.626 119.778 119.300 -0.246 0.000 2.407 634 C HA 0.386 4.844 4.460 -0.003 0.000 0.366 634 C C 1.246 176.145 174.990 -0.150 0.000 1.213 634 C CA -0.670 58.241 59.018 -0.178 0.000 2.011 634 C CB 0.823 28.513 27.740 -0.082 0.000 2.306 634 C HN 0.856 nan 8.230 nan 0.000 0.527 635 D N 0.646 120.984 120.400 -0.102 0.000 2.312 635 D HA -0.013 4.625 4.640 -0.003 0.000 0.211 635 D C 0.681 176.930 176.300 -0.085 0.000 0.964 635 D CA 1.245 55.184 54.000 -0.103 0.000 0.877 635 D CB 0.133 40.883 40.800 -0.083 0.000 0.924 635 D HN 0.708 nan 8.370 nan 0.000 0.515 636 S N -0.432 115.229 115.700 -0.065 0.000 2.535 636 S HA 0.176 4.645 4.470 -0.003 0.000 0.272 636 S C 0.102 174.674 174.600 -0.047 0.000 1.149 636 S CA -0.829 57.335 58.200 -0.060 0.000 0.888 636 S CB 2.311 65.451 63.200 -0.099 0.000 1.110 636 S HN -0.340 nan 8.310 nan 0.000 0.463 637 D N 2.481 122.871 120.400 -0.017 0.000 2.160 637 D HA -0.075 4.563 4.640 -0.003 0.000 0.189 637 D C -0.949 175.321 176.300 -0.051 0.000 1.003 637 D CA 2.055 56.055 54.000 -0.000 0.000 0.846 637 D CB -1.835 38.991 40.800 0.044 0.000 0.949 637 D HN 0.515 nan 8.370 nan 0.000 0.446 638 P HA -0.138 nan 4.420 nan 0.000 0.216 638 P C 1.225 178.421 177.300 -0.174 0.000 1.153 638 P CA 1.477 64.302 63.100 -0.459 0.000 0.858 638 P CB -0.058 31.151 31.700 -0.818 0.000 0.789 639 E N -1.032 119.112 120.200 -0.093 0.000 2.077 639 E HA -0.167 4.181 4.350 -0.003 0.000 0.193 639 E C 1.943 178.643 176.600 0.167 0.000 0.989 639 E CA 0.648 57.080 56.400 0.052 0.000 0.800 639 E CB -0.733 29.029 29.700 0.103 0.000 0.746 639 E HN 0.094 nan 8.360 nan 0.000 0.452 640 L N 0.526 121.811 121.223 0.104 0.000 1.956 640 L HA -0.238 4.101 4.340 -0.003 0.000 0.216 640 L C 2.295 179.254 176.870 0.149 0.000 1.073 640 L CA 1.517 56.426 54.840 0.115 0.000 0.762 640 L CB -0.515 41.573 42.059 0.048 0.000 0.889 640 L HN -0.002 nan 8.230 nan 0.000 0.433 641 V N -0.803 119.192 119.914 0.134 0.000 2.317 641 V HA -0.384 3.735 4.120 -0.003 0.000 0.251 641 V C 2.525 178.701 176.094 0.137 0.000 1.065 641 V CA 2.184 64.574 62.300 0.151 0.000 1.049 641 V CB -0.775 31.186 31.823 0.229 0.000 0.651 641 V HN 0.571 nan 8.190 nan 0.000 0.450 642 Q N -1.568 118.314 119.800 0.137 0.000 2.245 642 Q HA -0.108 4.230 4.340 -0.003 0.000 0.201 642 Q C 1.840 177.805 176.000 -0.058 0.000 0.955 642 Q CA 1.551 57.369 55.803 0.024 0.000 0.870 642 Q CB -0.276 28.446 28.738 -0.026 0.000 0.945 642 Q HN 0.754 nan 8.270 nan 0.000 0.461 643 W N 0.464 121.765 121.300 0.003 0.000 2.418 643 W HA -0.011 4.647 4.660 -0.003 0.000 0.292 643 W C 2.188 178.712 176.519 0.008 0.000 1.213 643 W CA 1.111 58.443 57.345 -0.021 0.000 1.283 643 W CB 0.010 29.423 29.460 -0.078 0.000 1.119 643 W HN 0.087 nan 8.180 nan 0.000 0.542 644 K N 1.065 121.613 120.400 0.247 0.000 2.097 644 K HA -0.239 4.080 4.320 -0.003 0.000 0.206 644 K C 2.139 178.815 176.600 0.126 0.000 1.049 644 K CA 1.378 57.766 56.287 0.167 0.000 0.933 644 K CB -0.259 32.314 32.500 0.122 0.000 0.717 644 K HN -0.060 nan 8.250 nan 0.000 0.442 645 K N 0.525 120.975 120.400 0.084 0.000 2.031 645 K HA -0.105 4.213 4.320 -0.003 0.000 0.205 645 K C 1.750 178.367 176.600 0.027 0.000 1.049 645 K CA 1.254 57.564 56.287 0.038 0.000 0.939 645 K CB 0.128 32.631 32.500 0.005 0.000 0.717 645 K HN 0.176 nan 8.250 nan 0.000 0.438 646 E N 0.870 121.076 120.200 0.010 0.000 2.216 646 E HA -0.063 4.285 4.350 -0.003 0.000 0.192 646 E C 2.102 178.742 176.600 0.068 0.000 0.988 646 E CA 0.346 56.736 56.400 -0.017 0.000 0.834 646 E CB 0.074 29.694 29.700 -0.133 0.000 0.772 646 E HN 0.322 nan 8.360 nan 0.000 0.479 647 L N 0.138 121.458 121.223 0.162 0.000 2.156 647 L HA -0.093 4.245 4.340 -0.003 0.000 0.208 647 L C 2.497 179.524 176.870 0.261 0.000 1.095 647 L CA 0.904 55.900 54.840 0.261 0.000 0.770 647 L CB -0.102 42.149 42.059 0.321 0.000 0.914 647 L HN 0.019 nan 8.230 nan 0.000 0.439 648 R N -0.394 120.196 120.500 0.152 0.000 2.093 648 R HA -0.100 4.238 4.340 -0.003 0.000 0.224 648 R C 1.837 177.993 176.300 -0.241 0.000 1.101 648 R CA 1.085 57.165 56.100 -0.034 0.000 0.979 648 R CB -0.098 30.206 30.300 0.006 0.000 0.877 648 R HN 0.268 nan 8.270 nan 0.000 0.441 649 D N 0.532 120.872 120.400 -0.099 0.000 2.178 649 D HA -0.091 4.547 4.640 -0.003 0.000 0.202 649 D C 1.729 177.980 176.300 -0.081 0.000 0.974 649 D CA 1.343 55.279 54.000 -0.108 0.000 0.841 649 D CB -0.097 40.672 40.800 -0.053 0.000 0.953 649 D HN 0.239 nan 8.370 nan 0.000 0.478 650 A N 0.726 123.549 122.820 0.004 0.000 1.898 650 A HA -0.194 4.125 4.320 -0.003 0.000 0.216 650 A C 2.143 179.788 177.584 0.101 0.000 1.181 650 A CA 1.483 53.565 52.037 0.075 0.000 0.620 650 A CB -0.998 18.090 19.000 0.148 0.000 0.819 650 A HN 0.438 nan 8.150 nan 0.000 0.442 651 Y N -0.467 119.885 120.300 0.086 0.000 2.286 651 Y HA 0.106 4.654 4.550 -0.003 0.000 0.293 651 Y C 2.119 178.056 175.900 0.061 0.000 1.124 651 Y CA 1.142 59.290 58.100 0.080 0.000 1.178 651 Y CB -0.528 37.983 38.460 0.086 0.000 1.010 651 Y HN 0.143 nan 8.280 nan 0.000 0.536 652 R N 0.463 120.666 120.500 -0.494 0.000 2.090 652 R HA -0.099 4.239 4.340 -0.003 0.000 0.228 652 R C 2.251 178.500 176.300 -0.085 0.000 1.110 652 R CA 1.532 57.434 56.100 -0.329 0.000 0.973 652 R CB -0.245 29.805 30.300 -0.418 0.000 0.869 652 R HN 0.503 nan 8.270 nan 0.000 0.440 653 E N 0.204 120.361 120.200 -0.072 0.000 2.285 653 E HA -0.077 4.271 4.350 -0.003 0.000 0.194 653 E C 1.720 178.338 176.600 0.031 0.000 0.997 653 E CA 0.671 57.063 56.400 -0.014 0.000 0.845 653 E CB 0.144 29.836 29.700 -0.013 0.000 0.782 653 E HN 0.352 nan 8.360 nan 0.000 0.491 654 A N 0.671 123.530 122.820 0.064 0.000 1.872 654 A HA -0.193 4.126 4.320 -0.003 0.000 0.214 654 A C 2.005 179.638 177.584 0.082 0.000 1.187 654 A CA 1.223 53.312 52.037 0.086 0.000 0.614 654 A CB -0.361 18.713 19.000 0.124 0.000 0.826 654 A HN 0.235 nan 8.150 nan 0.000 0.442 655 Q N -1.039 118.822 119.800 0.103 0.000 2.224 655 Q HA -0.209 4.129 4.340 -0.003 0.000 0.203 655 Q C 2.184 178.222 176.000 0.063 0.000 0.970 655 Q CA 1.480 57.340 55.803 0.096 0.000 0.865 655 Q CB -0.108 28.714 28.738 0.139 0.000 0.922 655 Q HN 0.839 nan 8.270 nan 0.000 0.445 656 Q N 0.828 120.656 119.800 0.047 0.000 2.124 656 Q HA -0.134 4.204 4.340 -0.003 0.000 0.202 656 Q C 1.734 177.752 176.000 0.029 0.000 0.977 656 Q CA 1.240 57.061 55.803 0.031 0.000 0.850 656 Q CB -0.088 28.660 28.738 0.017 0.000 0.901 656 Q HN 0.384 nan 8.270 nan 0.000 0.429 657 L N -0.662 120.581 121.223 0.033 0.000 2.109 657 L HA -0.099 4.239 4.340 -0.003 0.000 0.207 657 L C 2.227 179.115 176.870 0.029 0.000 1.086 657 L CA 0.692 55.549 54.840 0.029 0.000 0.760 657 L CB -0.177 41.902 42.059 0.033 0.000 0.910 657 L HN 0.202 nan 8.230 nan 0.000 0.437 658 V N -0.413 119.522 119.914 0.035 0.000 2.446 658 V HA -0.237 3.881 4.120 -0.003 0.000 0.244 658 V C 2.401 178.511 176.094 0.027 0.000 1.039 658 V CA 1.447 63.766 62.300 0.032 0.000 1.045 658 V CB -0.332 31.515 31.823 0.039 0.000 0.681 658 V HN 0.547 nan 8.190 nan 0.000 0.459 659 Q N 0.511 120.329 119.800 0.030 0.000 2.268 659 Q HA -0.287 4.052 4.340 -0.003 0.000 0.210 659 Q C 2.055 178.067 176.000 0.020 0.000 0.988 659 Q CA 1.892 57.711 55.803 0.025 0.000 0.883 659 Q CB -0.120 28.634 28.738 0.028 0.000 0.911 659 Q HN 0.560 nan 8.270 nan 0.000 0.430 660 R N -0.526 119.985 120.500 0.019 0.000 2.280 660 R HA 0.174 4.512 4.340 -0.003 0.000 0.195 660 R C -0.020 176.288 176.300 0.013 0.000 0.935 660 R CA 0.015 56.124 56.100 0.015 0.000 1.033 660 R CB 0.847 31.155 30.300 0.015 0.000 0.964 660 R HN -0.019 nan 8.270 nan 0.000 0.489 661 V N 3.127 123.050 119.914 0.014 0.000 2.347 661 V HA 0.140 4.258 4.120 -0.003 0.000 0.280 661 V C -1.469 174.631 176.094 0.010 0.000 1.021 661 V CA -1.538 60.769 62.300 0.011 0.000 0.847 661 V CB 1.653 33.483 31.823 0.012 0.000 0.990 661 V HN 0.029 nan 8.190 nan 0.000 0.444 662 P HA -0.170 nan 4.420 nan 0.000 0.216 662 P C 1.490 178.794 177.300 0.006 0.000 1.153 662 P CA 1.127 64.231 63.100 0.007 0.000 0.848 662 P CB 0.582 32.285 31.700 0.005 0.000 0.787 663 K N -0.441 119.961 120.400 0.004 0.000 2.147 663 K HA -0.040 4.278 4.320 -0.003 0.000 0.205 663 K C 2.102 178.704 176.600 0.004 0.000 1.049 663 K CA 1.489 57.777 56.287 0.003 0.000 0.936 663 K CB -0.284 32.217 32.500 0.001 0.000 0.722 663 K HN 0.094 nan 8.250 nan 0.000 0.446 664 M N 0.879 120.483 119.600 0.006 0.000 2.492 664 M HA 0.053 4.531 4.480 -0.003 0.000 0.255 664 M C 0.217 176.524 176.300 0.011 0.000 1.139 664 M CA 0.030 55.335 55.300 0.008 0.000 1.096 664 M CB 0.294 32.901 32.600 0.011 0.000 1.360 664 M HN -0.053 nan 8.290 nan 0.000 0.480 665 K N 2.950 123.357 120.400 0.013 0.000 2.202 665 K HA 0.185 4.504 4.320 -0.003 0.000 0.264 665 K C -0.476 176.131 176.600 0.012 0.000 1.010 665 K CA -0.443 55.853 56.287 0.015 0.000 0.940 665 K CB 0.356 32.865 32.500 0.016 0.000 0.983 665 K HN 0.196 nan 8.250 nan 0.000 0.475 666 N N 2.249 120.957 118.700 0.013 0.000 2.498 666 N HA 0.179 4.917 4.740 -0.003 0.000 0.287 666 N C -0.910 174.605 175.510 0.009 0.000 1.097 666 N CA -0.796 52.260 53.050 0.009 0.000 0.973 666 N CB 1.439 39.931 38.487 0.009 0.000 1.153 666 N HN 0.545 nan 8.380 nan 0.000 0.472 667 K N 0.785 121.189 120.400 0.007 0.000 2.380 667 K HA 0.503 4.821 4.320 -0.003 0.000 0.243 667 K C -1.797 174.806 176.600 0.005 0.000 1.071 667 K CA -1.320 54.970 56.287 0.006 0.000 0.942 667 K CB -0.226 32.277 32.500 0.005 0.000 1.324 667 K HN 0.437 nan 8.250 nan 0.000 0.517 668 P HA 0.000 nan 4.420 nan 0.000 0.216 668 P CA 0.000 63.102 63.100 0.004 0.000 0.800 668 P CB 0.000 31.702 31.700 0.004 0.000 0.726