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 1k6m_1_B DATA FIRST_RESID 39 DATA SEQUENCE NSPTMVIMVG LPARGKTYIS TKLTRYLNFI GTPTKVFNLG QYRREAVSYK DATA SEQUENCE NYEFFLPDNM EALQIRKQCA LAALKDVHNY LSHEEGHVAV FDATNTTRER DATA SEQUENCE RSLILQFAKE HGYKVFFIES ICNDPGIIAE NIRQVKLGSP DYIDCDREKV DATA SEQUENCE LEDFLKRIEC YEVNYQPLDE ELDSHLSYIK IFDVGTRYMV NRVQDHIQSR DATA SEQUENCE TVYYLMNIHV TPRSIYLCRH GESELNIRGR IGGDSGLSVR GKQYAYALAN DATA SEQUENCE FIQSQGISSL KVFTSRMKRT IQTAEALGVP YEQFKALNEI DAGVCEEMTY DATA SEQUENCE EEIQEHYPEE FALRDQDKYR YRYPKGESYE DLVQRLEPVI MELERQENVL DATA SEQUENCE VICHQAVMRC LLAYFLDKSS EELPYLKCPL HTVLKLTPVA YGCKVESIYL DATA SEQUENCE NVEAVNTHRE KPENVDITRE PEEALDTVPA HY 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 39 N HA 0.000 nan 4.740 nan 0.000 0.220 39 N C 0.000 175.477 175.510 -0.056 0.000 1.280 39 N CA 0.000 53.024 53.050 -0.043 0.000 0.885 39 N CB 0.000 38.475 38.487 -0.020 0.000 1.341 40 S N 1.450 117.133 115.700 -0.028 0.000 2.549 40 S HA 0.776 5.221 4.470 -0.041 0.000 0.297 40 S C -2.657 171.935 174.600 -0.013 0.000 1.115 40 S CA -0.994 57.203 58.200 -0.005 0.000 1.059 40 S CB 1.832 65.061 63.200 0.049 0.000 1.046 40 S HN 0.287 nan 8.310 nan 0.000 0.506 41 P HA 0.231 nan 4.420 nan 0.000 0.272 41 P C -0.500 176.799 177.300 -0.002 0.000 1.243 41 P CA -0.092 62.959 63.100 -0.081 0.000 0.803 41 P CB 0.100 31.676 31.700 -0.206 0.000 0.974 42 T N 0.178 114.721 114.554 -0.019 0.000 2.909 42 T HA 0.558 4.883 4.350 -0.041 0.000 0.299 42 T C -0.212 174.511 174.700 0.040 0.000 1.073 42 T CA -0.469 61.658 62.100 0.045 0.000 0.999 42 T CB 1.070 69.976 68.868 0.063 0.000 1.098 42 T HN 0.249 nan 8.240 nan 0.000 0.477 43 M N 2.467 122.111 119.600 0.073 0.000 2.227 43 M HA 0.509 4.965 4.480 -0.041 0.000 0.335 43 M C -0.988 175.351 176.300 0.066 0.000 1.053 43 M CA -0.960 54.381 55.300 0.069 0.000 0.973 43 M CB 2.021 34.660 32.600 0.064 0.000 1.623 43 M HN 0.238 nan 8.290 nan 0.000 0.434 44 V N 5.213 125.196 119.914 0.115 0.000 2.370 44 V HA 0.413 4.509 4.120 -0.041 0.000 0.283 44 V C -0.154 175.996 176.094 0.093 0.000 1.023 44 V CA -0.636 61.752 62.300 0.147 0.000 0.857 44 V CB 1.508 33.460 31.823 0.215 0.000 0.985 44 V HN 0.605 nan 8.190 nan 0.000 0.443 45 I N 5.968 126.501 120.570 -0.061 0.000 2.330 45 I HA 0.396 4.541 4.170 -0.041 0.000 0.289 45 I C 0.097 176.283 176.117 0.114 0.000 1.001 45 I CA -0.786 60.499 61.300 -0.026 0.000 1.193 45 I CB 1.400 39.195 38.000 -0.343 0.000 1.345 45 I HN 0.430 nan 8.210 nan 0.000 0.461 46 M N 6.523 126.223 119.600 0.167 0.000 2.228 46 M HA 0.329 4.785 4.480 -0.041 0.000 0.351 46 M C -0.151 176.246 176.300 0.161 0.000 1.233 46 M CA -0.288 55.102 55.300 0.150 0.000 1.129 46 M CB 0.952 33.619 32.600 0.113 0.000 1.604 46 M HN 0.212 nan 8.290 nan 0.000 0.457 47 V N 1.785 121.780 119.914 0.135 0.000 2.623 47 V HA 0.961 5.056 4.120 -0.041 0.000 0.304 47 V C 0.136 176.258 176.094 0.046 0.000 1.054 47 V CA -0.569 61.802 62.300 0.119 0.000 0.882 47 V CB 1.882 33.799 31.823 0.157 0.000 1.002 47 V HN 1.061 nan 8.190 nan 0.000 0.424 48 G N 3.183 111.951 108.800 -0.053 0.000 2.358 48 G HA2 0.322 4.257 3.960 -0.041 0.000 0.303 48 G HA3 0.322 4.257 3.960 -0.041 0.000 0.303 48 G C -1.422 173.279 174.900 -0.332 0.000 1.537 48 G CA -1.052 43.947 45.100 -0.168 0.000 0.928 48 G HN 0.643 nan 8.290 nan 0.000 0.656 49 L N 0.765 121.735 121.223 -0.422 0.000 2.479 49 L HA 0.283 4.598 4.340 -0.041 0.000 0.270 49 L C -1.742 174.967 176.870 -0.268 0.000 1.236 49 L CA -1.360 53.245 54.840 -0.393 0.000 0.823 49 L CB 0.487 42.387 42.059 -0.265 0.000 1.098 49 L HN 0.267 nan 8.230 nan 0.000 0.500 50 P HA 0.084 nan 4.420 nan 0.000 0.271 50 P C -0.280 177.056 177.300 0.060 0.000 1.216 50 P CA 0.231 63.229 63.100 -0.171 0.000 0.776 50 P CB 0.877 32.365 31.700 -0.353 0.000 0.881 51 A N 2.072 124.965 122.820 0.122 0.000 3.002 51 A HA -0.215 4.081 4.320 -0.041 0.000 0.272 51 A C 1.063 178.668 177.584 0.035 0.000 1.421 51 A CA 0.641 52.735 52.037 0.094 0.000 0.766 51 A CB -2.415 16.673 19.000 0.146 0.000 1.034 51 A HN 0.513 nan 8.150 nan 0.000 0.541 52 R N -0.732 119.780 120.500 0.021 0.000 2.437 52 R HA 0.432 4.747 4.340 -0.041 0.000 0.257 52 R C 1.541 177.862 176.300 0.036 0.000 0.927 52 R CA 1.514 57.623 56.100 0.015 0.000 1.078 52 R CB 0.464 30.763 30.300 -0.002 0.000 1.161 52 R HN 1.931 nan 8.270 nan 0.000 0.529 53 G N 0.898 109.735 108.800 0.062 0.000 2.149 53 G HA2 -0.309 3.626 3.960 -0.041 0.000 0.235 53 G HA3 -0.309 3.626 3.960 -0.041 0.000 0.235 53 G C 0.686 175.702 174.900 0.193 0.000 1.018 53 G CA 0.483 45.660 45.100 0.128 0.000 0.728 53 G HN 0.320 nan 8.290 nan 0.000 0.508 54 K N -0.714 119.760 120.400 0.124 0.000 2.025 54 K HA -0.040 4.256 4.320 -0.041 0.000 0.207 54 K C 2.555 179.219 176.600 0.107 0.000 1.049 54 K CA 1.741 58.090 56.287 0.103 0.000 0.933 54 K CB -0.242 32.283 32.500 0.043 0.000 0.714 54 K HN 0.324 nan 8.250 nan 0.000 0.438 55 T N 0.582 115.182 114.554 0.075 0.000 2.867 55 T HA -0.163 4.163 4.350 -0.041 0.000 0.268 55 T C 1.533 176.282 174.700 0.082 0.000 1.057 55 T CA 1.019 63.101 62.100 -0.030 0.000 1.136 55 T CB -0.308 68.419 68.868 -0.234 0.000 0.874 55 T HN 0.281 nan 8.240 nan 0.000 0.466 56 Y N 1.640 122.068 120.300 0.214 0.000 2.145 56 Y HA -0.067 4.459 4.550 -0.040 0.000 0.286 56 Y C 1.956 177.957 175.900 0.169 0.000 1.145 56 Y CA 1.071 59.370 58.100 0.332 0.000 1.148 56 Y CB -0.391 38.222 38.460 0.255 0.000 0.981 56 Y HN 0.151 nan 8.280 nan 0.000 0.507 57 I N -0.885 119.832 120.570 0.244 0.000 2.315 57 I HA -0.307 3.839 4.170 -0.041 0.000 0.248 57 I C 2.583 178.741 176.117 0.069 0.000 1.117 57 I CA 1.350 62.732 61.300 0.137 0.000 1.404 57 I CB -0.593 37.533 38.000 0.209 0.000 1.071 57 I HN 0.156 nan 8.210 nan 0.000 0.419 58 S N 0.385 116.122 115.700 0.062 0.000 2.353 58 S HA -0.201 4.245 4.470 -0.041 0.000 0.222 58 S C 2.077 176.666 174.600 -0.018 0.000 1.035 58 S CA 2.220 60.437 58.200 0.028 0.000 1.025 58 S CB -0.333 62.863 63.200 -0.006 0.000 0.902 58 S HN 0.485 nan 8.310 nan 0.000 0.440 59 T N 2.179 116.697 114.554 -0.059 0.000 2.622 59 T HA -0.112 4.213 4.350 -0.041 0.000 0.266 59 T C 1.830 176.474 174.700 -0.093 0.000 1.047 59 T CA 1.251 63.298 62.100 -0.089 0.000 1.159 59 T CB -0.311 68.511 68.868 -0.076 0.000 0.863 59 T HN 0.378 nan 8.240 nan 0.000 0.422 60 K N 0.599 120.914 120.400 -0.141 0.000 2.063 60 K HA 0.018 4.313 4.320 -0.041 0.000 0.208 60 K C 2.357 178.994 176.600 0.060 0.000 1.048 60 K CA 0.944 57.184 56.287 -0.079 0.000 0.928 60 K CB -0.411 32.007 32.500 -0.136 0.000 0.713 60 K HN 0.232 nan 8.250 nan 0.000 0.442 61 L N 0.937 122.216 121.223 0.094 0.000 2.056 61 L HA -0.187 4.128 4.340 -0.041 0.000 0.207 61 L C 2.103 178.989 176.870 0.027 0.000 1.078 61 L CA 1.523 56.406 54.840 0.072 0.000 0.749 61 L CB -0.549 41.585 42.059 0.125 0.000 0.901 61 L HN 0.295 nan 8.230 nan 0.000 0.433 62 T N -0.056 114.505 114.554 0.013 0.000 2.652 62 T HA -0.201 4.124 4.350 -0.041 0.000 0.267 62 T C 1.882 176.571 174.700 -0.019 0.000 1.039 62 T CA 1.463 63.559 62.100 -0.007 0.000 1.153 62 T CB -0.202 68.640 68.868 -0.044 0.000 0.863 62 T HN 0.414 nan 8.240 nan 0.000 0.428 63 R N 0.232 120.708 120.500 -0.041 0.000 2.070 63 R HA -0.121 4.194 4.340 -0.041 0.000 0.233 63 R C 2.290 178.596 176.300 0.011 0.000 1.137 63 R CA 1.585 57.652 56.100 -0.055 0.000 0.945 63 R CB -1.227 28.980 30.300 -0.155 0.000 0.845 63 R HN 0.455 nan 8.270 nan 0.000 0.430 64 Y N 2.484 122.717 120.300 -0.111 0.000 2.040 64 Y HA -0.269 4.251 4.550 -0.051 0.000 0.275 64 Y C 2.323 178.215 175.900 -0.014 0.000 1.171 64 Y CA 1.700 59.755 58.100 -0.075 0.000 1.123 64 Y CB -0.611 37.472 38.460 -0.629 0.000 0.963 64 Y HN -0.065 nan 8.280 nan 0.000 0.493 65 L N 0.103 121.243 121.223 -0.137 0.000 2.013 65 L HA -0.320 3.995 4.340 -0.041 0.000 0.212 65 L C 2.366 179.157 176.870 -0.132 0.000 1.073 65 L CA 1.681 56.426 54.840 -0.158 0.000 0.753 65 L CB -0.788 41.263 42.059 -0.013 0.000 0.890 65 L HN 0.347 nan 8.230 nan 0.000 0.432 66 N N -0.111 118.554 118.700 -0.058 0.000 2.069 66 N HA -0.230 4.486 4.740 -0.041 0.000 0.191 66 N C 1.745 177.230 175.510 -0.042 0.000 1.031 66 N CA 1.375 54.397 53.050 -0.047 0.000 0.852 66 N CB -0.448 38.027 38.487 -0.021 0.000 1.018 66 N HN 0.186 nan 8.380 nan 0.000 0.423 67 F N 2.175 122.036 119.950 -0.148 0.000 2.161 67 F HA -0.103 4.391 4.527 -0.054 0.000 0.300 67 F C 1.839 177.539 175.800 -0.165 0.000 1.089 67 F CA 1.061 58.995 58.000 -0.108 0.000 1.282 67 F CB -0.238 38.765 39.000 0.004 0.000 1.010 67 F HN 0.041 nan 8.300 nan 0.000 0.485 68 I N -2.133 118.307 120.570 -0.216 0.000 3.749 68 I HA 0.404 4.549 4.170 -0.041 0.000 0.314 68 I C 1.253 177.251 176.117 -0.198 0.000 1.278 68 I CA 0.651 61.791 61.300 -0.267 0.000 1.158 68 I CB -0.703 37.100 38.000 -0.329 0.000 1.018 68 I HN 0.242 nan 8.210 nan 0.000 0.435 69 G N 0.967 109.655 108.800 -0.186 0.000 2.131 69 G HA2 -0.220 3.715 3.960 -0.041 0.000 0.223 69 G HA3 -0.220 3.715 3.960 -0.041 0.000 0.223 69 G C 0.126 174.923 174.900 -0.172 0.000 0.990 69 G CA 0.126 45.132 45.100 -0.157 0.000 0.671 69 G HN 0.431 nan 8.290 nan 0.000 0.521 70 T N 2.532 116.996 114.554 -0.151 0.000 2.874 70 T HA 0.514 4.839 4.350 -0.041 0.000 0.321 70 T C -2.586 172.040 174.700 -0.123 0.000 1.075 70 T CA -1.107 60.910 62.100 -0.140 0.000 0.966 70 T CB 2.139 70.996 68.868 -0.019 0.000 1.001 70 T HN 0.021 nan 8.240 nan 0.000 0.476 71 P HA 0.143 nan 4.420 nan 0.000 0.254 71 P C -0.466 176.914 177.300 0.133 0.000 1.186 71 P CA 0.271 63.327 63.100 -0.074 0.000 0.868 71 P CB -0.021 31.577 31.700 -0.170 0.000 0.856 72 T N 3.736 118.370 114.554 0.133 0.000 2.887 72 T HA 0.542 4.867 4.350 -0.041 0.000 0.288 72 T C -0.471 174.265 174.700 0.060 0.000 1.021 72 T CA -0.705 61.498 62.100 0.172 0.000 1.000 72 T CB 1.933 70.853 68.868 0.087 0.000 1.034 72 T HN 0.166 nan 8.240 nan 0.000 0.467 73 K N 1.587 121.950 120.400 -0.061 0.000 2.469 73 K HA 0.703 4.998 4.320 -0.041 0.000 0.254 73 K C -1.538 174.811 176.600 -0.419 0.000 0.939 73 K CA -0.690 55.338 56.287 -0.432 0.000 0.812 73 K CB 1.887 33.753 32.500 -1.056 0.000 1.301 73 K HN 0.356 nan 8.250 nan 0.000 0.433 74 V N 3.812 123.423 119.914 -0.505 0.000 2.532 74 V HA 0.477 4.572 4.120 -0.041 0.000 0.295 74 V C -0.977 174.719 176.094 -0.663 0.000 1.041 74 V CA -0.489 61.593 62.300 -0.363 0.000 0.926 74 V CB 1.012 32.698 31.823 -0.229 0.000 0.992 74 V HN 0.577 nan 8.190 nan 0.000 0.457 75 F N 3.396 123.265 119.950 -0.135 0.000 2.430 75 F HA 0.393 4.895 4.527 -0.042 0.000 0.362 75 F C 0.383 176.070 175.800 -0.188 0.000 1.103 75 F CA -0.550 57.378 58.000 -0.121 0.000 1.045 75 F CB 0.925 39.820 39.000 -0.176 0.000 1.276 75 F HN 0.410 nan 8.300 nan 0.000 0.444 76 N N 4.463 123.171 118.700 0.013 0.000 2.414 76 N HA 0.226 4.942 4.740 -0.041 0.000 0.256 76 N C 0.887 176.455 175.510 0.098 0.000 1.029 76 N CA -0.097 52.932 53.050 -0.035 0.000 0.948 76 N CB 1.119 39.545 38.487 -0.101 0.000 1.102 76 N HN 0.696 nan 8.380 nan 0.000 0.496 77 L N 3.057 124.274 121.223 -0.009 0.000 2.056 77 L HA -0.056 4.259 4.340 -0.041 0.000 0.207 77 L C 2.339 179.282 176.870 0.121 0.000 1.078 77 L CA 1.265 56.142 54.840 0.062 0.000 0.749 77 L CB -0.607 41.421 42.059 -0.053 0.000 0.901 77 L HN 0.654 nan 8.230 nan 0.000 0.433 78 G N -0.669 108.150 108.800 0.032 0.000 2.503 78 G HA2 -0.302 3.633 3.960 -0.041 0.000 0.221 78 G HA3 -0.302 3.633 3.960 -0.041 0.000 0.221 78 G C 1.466 176.357 174.900 -0.015 0.000 1.131 78 G CA 0.492 45.591 45.100 -0.001 0.000 0.756 78 G HN 0.408 nan 8.290 nan 0.000 0.572 79 Q N -0.569 119.217 119.800 -0.024 0.000 1.967 79 Q HA -0.162 4.154 4.340 -0.041 0.000 0.202 79 Q C 2.379 178.324 176.000 -0.093 0.000 0.985 79 Q CA 1.644 57.382 55.803 -0.108 0.000 0.839 79 Q CB -0.407 28.205 28.738 -0.210 0.000 0.906 79 Q HN 0.617 nan 8.270 nan 0.000 0.423 80 Y N 0.774 121.041 120.300 -0.056 0.000 2.069 80 Y HA -0.329 4.196 4.550 -0.042 0.000 0.278 80 Y C 2.653 178.540 175.900 -0.021 0.000 1.175 80 Y CA 1.986 60.070 58.100 -0.027 0.000 1.134 80 Y CB -0.494 37.959 38.460 -0.012 0.000 0.965 80 Y HN 0.148 nan 8.280 nan 0.000 0.498 81 R N 0.731 121.317 120.500 0.144 0.000 2.113 81 R HA -0.240 4.075 4.340 -0.041 0.000 0.244 81 R C 2.206 178.496 176.300 -0.018 0.000 1.142 81 R CA 2.166 58.292 56.100 0.043 0.000 0.953 81 R CB -0.304 29.979 30.300 -0.029 0.000 0.860 81 R HN 0.298 nan 8.270 nan 0.000 0.438 82 R N -0.078 120.395 120.500 -0.044 0.000 2.237 82 R HA -0.100 4.215 4.340 -0.041 0.000 0.219 82 R C 1.703 177.983 176.300 -0.033 0.000 1.080 82 R CA 1.255 57.322 56.100 -0.055 0.000 0.995 82 R CB -0.051 30.205 30.300 -0.073 0.000 0.875 82 R HN 0.406 nan 8.270 nan 0.000 0.462 83 E N -0.403 119.781 120.200 -0.027 0.000 2.502 83 E HA 0.016 4.342 4.350 -0.041 0.000 0.194 83 E C 0.760 177.372 176.600 0.019 0.000 1.062 83 E CA 0.215 56.603 56.400 -0.020 0.000 0.867 83 E CB 0.373 30.044 29.700 -0.048 0.000 0.888 83 E HN 0.357 nan 8.360 nan 0.000 0.510 84 A N -0.522 122.318 122.820 0.033 0.000 2.213 84 A HA 0.324 4.619 4.320 -0.041 0.000 0.220 84 A C 0.705 178.319 177.584 0.049 0.000 2.232 84 A CA -0.172 51.900 52.037 0.058 0.000 1.017 84 A CB 0.147 19.203 19.000 0.093 0.000 1.372 84 A HN 0.119 nan 8.150 nan 0.000 0.614 85 V N 0.391 120.333 119.914 0.047 0.000 3.345 85 V HA 0.551 4.647 4.120 -0.041 0.000 0.308 85 V C 0.284 176.387 176.094 0.015 0.000 1.168 85 V CA 0.090 62.419 62.300 0.049 0.000 1.024 85 V CB 1.959 33.861 31.823 0.131 0.000 1.211 85 V HN 0.769 nan 8.190 nan 0.000 0.461 86 S N 0.674 116.392 115.700 0.030 0.000 2.651 86 S HA 0.700 5.145 4.470 -0.041 0.000 0.291 86 S C -1.107 173.530 174.600 0.063 0.000 1.141 86 S CA -0.421 57.799 58.200 0.032 0.000 1.027 86 S CB 1.528 64.740 63.200 0.020 0.000 1.043 86 S HN 0.650 nan 8.310 nan 0.000 0.530 87 Y N 0.267 120.518 120.300 -0.083 0.000 2.534 87 Y HA 0.635 5.161 4.550 -0.040 0.000 0.345 87 Y C -0.975 174.875 175.900 -0.083 0.000 1.031 87 Y CA -0.643 57.395 58.100 -0.103 0.000 1.022 87 Y CB 1.690 40.042 38.460 -0.180 0.000 1.292 87 Y HN 0.821 nan 8.280 nan 0.000 0.459 88 K N 4.483 124.484 120.400 -0.665 0.000 2.062 88 K HA 0.162 4.458 4.320 -0.041 0.000 0.358 88 K C -2.550 173.746 176.600 -0.506 0.000 1.782 88 K CA -0.084 55.988 56.287 -0.358 0.000 1.027 88 K CB -0.843 31.659 32.500 0.003 0.000 1.386 88 K HN 0.877 nan 8.250 nan 0.000 0.436 89 N N 2.766 121.020 118.700 -0.742 0.000 5.160 89 N HA -0.018 4.697 4.740 -0.041 0.000 0.154 89 N C 0.325 175.749 175.510 -0.142 0.000 1.159 89 N CA -0.658 52.178 53.050 -0.356 0.000 1.002 89 N CB -0.197 38.072 38.487 -0.364 0.000 1.603 89 N HN 0.221 nan 8.380 nan 0.000 0.997 90 Y N 1.457 121.864 120.300 0.178 0.000 2.224 90 Y HA -0.005 4.520 4.550 -0.041 0.000 0.289 90 Y C 1.564 177.684 175.900 0.368 0.000 1.146 90 Y CA 1.350 59.681 58.100 0.385 0.000 1.182 90 Y CB -0.309 38.312 38.460 0.268 0.000 0.983 90 Y HN 0.497 nan 8.280 nan 0.000 0.524 91 E N -0.020 119.640 120.200 -0.900 0.000 2.448 91 E HA -0.240 4.085 4.350 -0.041 0.000 0.203 91 E C 1.561 178.021 176.600 -0.233 0.000 1.046 91 E CA 1.192 57.141 56.400 -0.751 0.000 0.871 91 E CB -0.712 28.575 29.700 -0.688 0.000 0.790 91 E HN 0.721 nan 8.360 nan 0.000 0.545 92 F N -0.044 119.761 119.950 -0.242 0.000 2.407 92 F HA -0.063 4.440 4.527 -0.041 0.000 0.299 92 F C 1.240 176.767 175.800 -0.455 0.000 1.097 92 F CA 0.805 58.597 58.000 -0.346 0.000 1.422 92 F CB 0.162 38.924 39.000 -0.397 0.000 1.067 92 F HN -0.129 nan 8.300 nan 0.000 0.539 93 F N 0.647 120.782 119.950 0.308 0.000 2.727 93 F HA 0.224 4.727 4.527 -0.041 0.000 0.302 93 F C 0.602 176.419 175.800 0.029 0.000 1.097 93 F CA -0.231 57.889 58.000 0.200 0.000 1.330 93 F CB -0.192 38.979 39.000 0.286 0.000 1.084 93 F HN -0.267 nan 8.300 nan 0.000 0.578 94 L N 2.380 123.661 121.223 0.097 0.000 2.499 94 L HA 0.016 4.331 4.340 -0.041 0.000 0.273 94 L C -1.109 175.751 176.870 -0.017 0.000 1.195 94 L CA -1.308 53.571 54.840 0.065 0.000 0.882 94 L CB 0.772 42.827 42.059 -0.006 0.000 1.133 94 L HN -0.086 nan 8.230 nan 0.000 0.483 95 P HA -0.193 nan 4.420 nan 0.000 0.216 95 P C 0.832 178.107 177.300 -0.042 0.000 1.150 95 P CA 1.190 64.272 63.100 -0.029 0.000 0.837 95 P CB 0.058 31.754 31.700 -0.008 0.000 0.786 96 D N -2.029 118.350 120.400 -0.035 0.000 2.269 96 D HA -0.143 4.473 4.640 -0.041 0.000 0.208 96 D C 0.913 177.164 176.300 -0.080 0.000 0.963 96 D CA 0.524 54.497 54.000 -0.046 0.000 0.864 96 D CB -1.465 39.316 40.800 -0.032 0.000 0.936 96 D HN -0.045 nan 8.370 nan 0.000 0.505 97 N N 0.595 119.226 118.700 -0.116 0.000 2.892 97 N HA 0.011 4.726 4.740 -0.041 0.000 0.300 97 N C 0.529 175.923 175.510 -0.193 0.000 1.211 97 N CA -0.040 52.901 53.050 -0.183 0.000 1.158 97 N CB 0.131 38.454 38.487 -0.274 0.000 1.455 97 N HN 0.233 nan 8.380 nan 0.000 0.524 98 M N 0.233 119.751 119.600 -0.137 0.000 2.213 98 M HA -0.091 4.364 4.480 -0.041 0.000 0.263 98 M C 1.847 178.063 176.300 -0.140 0.000 1.062 98 M CA 1.319 56.550 55.300 -0.115 0.000 1.105 98 M CB -0.454 32.100 32.600 -0.077 0.000 1.385 98 M HN 0.355 nan 8.290 nan 0.000 0.417 99 E N 0.950 121.051 120.200 -0.164 0.000 2.058 99 E HA -0.185 4.140 4.350 -0.041 0.000 0.194 99 E C 2.123 178.571 176.600 -0.255 0.000 0.997 99 E CA 1.515 57.811 56.400 -0.172 0.000 0.801 99 E CB -0.122 29.477 29.700 -0.168 0.000 0.746 99 E HN 0.547 nan 8.360 nan 0.000 0.450 100 A N 0.884 123.442 122.820 -0.436 0.000 1.902 100 A HA -0.151 4.144 4.320 -0.041 0.000 0.217 100 A C 2.206 179.538 177.584 -0.419 0.000 1.181 100 A CA 1.260 52.819 52.037 -0.797 0.000 0.623 100 A CB -0.735 17.479 19.000 -1.310 0.000 0.818 100 A HN 0.332 nan 8.150 nan 0.000 0.443 101 L N -0.759 120.309 121.223 -0.257 0.000 2.127 101 L HA -0.243 4.073 4.340 -0.041 0.000 0.211 101 L C 2.866 179.709 176.870 -0.046 0.000 1.089 101 L CA 1.284 56.061 54.840 -0.106 0.000 0.757 101 L CB -0.354 41.655 42.059 -0.083 0.000 0.899 101 L HN 0.371 nan 8.230 nan 0.000 0.434 102 Q N -0.262 119.500 119.800 -0.063 0.000 2.046 102 Q HA -0.157 4.159 4.340 -0.041 0.000 0.200 102 Q C 2.287 178.295 176.000 0.014 0.000 0.975 102 Q CA 1.541 57.332 55.803 -0.020 0.000 0.836 102 Q CB -0.221 28.500 28.738 -0.029 0.000 0.896 102 Q HN 0.332 nan 8.270 nan 0.000 0.428 103 I N 0.797 121.377 120.570 0.017 0.000 2.053 103 I HA -0.336 3.810 4.170 -0.041 0.000 0.236 103 I C 2.386 178.576 176.117 0.123 0.000 1.038 103 I CA 1.611 62.967 61.300 0.093 0.000 1.304 103 I CB -0.777 37.333 38.000 0.183 0.000 1.023 103 I HN 0.159 nan 8.210 nan 0.000 0.395 104 R N 0.060 120.655 120.500 0.159 0.000 2.154 104 R HA -0.211 4.104 4.340 -0.041 0.000 0.248 104 R C 2.295 178.660 176.300 0.108 0.000 1.155 104 R CA 1.270 57.471 56.100 0.169 0.000 0.979 104 R CB -0.428 29.998 30.300 0.210 0.000 0.869 104 R HN 0.304 nan 8.270 nan 0.000 0.452 105 K N 0.303 120.747 120.400 0.074 0.000 2.103 105 K HA -0.114 4.181 4.320 -0.041 0.000 0.204 105 K C 1.870 178.497 176.600 0.045 0.000 1.052 105 K CA 1.220 57.540 56.287 0.055 0.000 0.945 105 K CB 0.246 32.767 32.500 0.036 0.000 0.722 105 K HN 0.048 nan 8.250 nan 0.000 0.443 106 Q N -0.022 119.806 119.800 0.048 0.000 2.187 106 Q HA -0.019 4.297 4.340 -0.041 0.000 0.199 106 Q C 2.150 178.172 176.000 0.036 0.000 0.957 106 Q CA 0.771 56.601 55.803 0.045 0.000 0.857 106 Q CB -0.556 28.213 28.738 0.053 0.000 0.929 106 Q HN 0.275 nan 8.270 nan 0.000 0.453 107 C N -0.305 119.021 119.300 0.044 0.000 2.453 107 C HA -0.047 4.388 4.460 -0.041 0.000 0.277 107 C C 2.665 177.567 174.990 -0.146 0.000 1.262 107 C CA 0.731 59.749 59.018 0.000 0.000 1.718 107 C CB -1.191 26.592 27.740 0.072 0.000 2.031 107 C HN 0.601 nan 8.230 nan 0.000 0.480 108 A N 0.355 123.150 122.820 -0.041 0.000 1.908 108 A HA -0.132 4.163 4.320 -0.041 0.000 0.218 108 A C 2.080 179.656 177.584 -0.014 0.000 1.181 108 A CA 1.609 53.653 52.037 0.010 0.000 0.627 108 A CB -0.608 18.451 19.000 0.098 0.000 0.818 108 A HN 0.641 nan 8.150 nan 0.000 0.445 109 L N -1.164 120.045 121.223 -0.024 0.000 2.156 109 L HA -0.088 4.227 4.340 -0.041 0.000 0.208 109 L C 3.067 179.921 176.870 -0.026 0.000 1.095 109 L CA 0.736 55.563 54.840 -0.021 0.000 0.770 109 L CB -0.660 41.410 42.059 0.018 0.000 0.914 109 L HN 0.435 nan 8.230 nan 0.000 0.439 110 A N 0.716 123.510 122.820 -0.044 0.000 1.851 110 A HA -0.228 4.067 4.320 -0.041 0.000 0.216 110 A C 2.596 180.131 177.584 -0.082 0.000 1.195 110 A CA 1.976 54.011 52.037 -0.003 0.000 0.622 110 A CB -0.933 18.101 19.000 0.057 0.000 0.831 110 A HN 0.365 nan 8.150 nan 0.000 0.444 111 A N -0.447 122.113 122.820 -0.435 0.000 1.927 111 A HA -0.170 4.126 4.320 -0.041 0.000 0.220 111 A C 2.191 179.688 177.584 -0.144 0.000 1.185 111 A CA 1.848 53.585 52.037 -0.500 0.000 0.639 111 A CB -0.741 17.757 19.000 -0.836 0.000 0.820 111 A HN 0.513 nan 8.150 nan 0.000 0.451 112 L N -1.055 120.101 121.223 -0.112 0.000 2.141 112 L HA -0.174 4.141 4.340 -0.041 0.000 0.209 112 L C 2.593 179.454 176.870 -0.014 0.000 1.094 112 L CA 1.424 56.077 54.840 -0.312 0.000 0.763 112 L CB -0.401 41.269 42.059 -0.649 0.000 0.908 112 L HN 0.353 nan 8.230 nan 0.000 0.437 113 K N 0.162 120.614 120.400 0.087 0.000 2.009 113 K HA -0.203 4.092 4.320 -0.041 0.000 0.210 113 K C 1.745 178.483 176.600 0.229 0.000 1.049 113 K CA 1.871 58.282 56.287 0.206 0.000 0.929 113 K CB -0.292 32.309 32.500 0.168 0.000 0.714 113 K HN 0.318 nan 8.250 nan 0.000 0.440 114 D N 0.565 121.074 120.400 0.182 0.000 2.123 114 D HA -0.143 4.472 4.640 -0.041 0.000 0.196 114 D C 2.030 178.406 176.300 0.126 0.000 0.992 114 D CA 0.961 55.108 54.000 0.244 0.000 0.833 114 D CB -0.452 40.595 40.800 0.411 0.000 0.954 114 D HN -0.026 nan 8.370 nan 0.000 0.455 115 V N 1.267 121.047 119.914 -0.223 0.000 2.332 115 V HA -0.261 3.834 4.120 -0.041 0.000 0.248 115 V C 2.441 178.581 176.094 0.077 0.000 1.055 115 V CA 1.785 63.839 62.300 -0.411 0.000 1.038 115 V CB -0.691 30.888 31.823 -0.406 0.000 0.651 115 V HN 0.405 nan 8.190 nan 0.000 0.450 116 H N 1.416 120.616 119.070 0.216 0.000 2.293 116 H HA -0.179 4.353 4.556 -0.041 0.000 0.300 116 H C 2.315 177.642 175.328 -0.002 0.000 1.082 116 H CA 2.066 58.188 56.048 0.123 0.000 1.308 116 H CB -0.242 29.474 29.762 -0.076 0.000 1.375 116 H HN 0.627 nan 8.280 nan 0.000 0.495 117 N N -0.328 118.309 118.700 -0.104 0.000 2.453 117 N HA -0.190 4.526 4.740 -0.041 0.000 0.183 117 N C 1.919 177.426 175.510 -0.005 0.000 1.041 117 N CA 0.751 53.732 53.050 -0.115 0.000 0.900 117 N CB -0.624 37.994 38.487 0.218 0.000 0.961 117 N HN 0.420 nan 8.380 nan 0.000 0.443 118 Y N 1.502 121.796 120.300 -0.010 0.000 2.220 118 Y HA 0.093 4.617 4.550 -0.042 0.000 0.291 118 Y C 2.045 177.929 175.900 -0.027 0.000 1.129 118 Y CA 1.110 59.251 58.100 0.069 0.000 1.161 118 Y CB -0.193 38.432 38.460 0.275 0.000 0.997 118 Y HN -0.015 nan 8.280 nan 0.000 0.522 119 L N -1.390 119.666 121.223 -0.279 0.000 2.416 119 L HA 0.013 4.329 4.340 -0.041 0.000 0.216 119 L C 2.067 178.742 176.870 -0.325 0.000 1.098 119 L CA 0.833 55.425 54.840 -0.412 0.000 0.840 119 L CB -0.243 41.491 42.059 -0.541 0.000 0.981 119 L HN 0.048 nan 8.230 nan 0.000 0.462 120 S N -1.894 113.557 115.700 -0.416 0.000 2.497 120 S HA 0.070 4.516 4.470 -0.041 0.000 0.221 120 S C 1.520 175.807 174.600 -0.522 0.000 1.037 120 S CA 0.152 58.039 58.200 -0.521 0.000 0.920 120 S CB 0.176 62.814 63.200 -0.937 0.000 0.800 120 S HN 0.410 nan 8.310 nan 0.000 0.505 121 H N 0.713 119.670 119.070 -0.188 0.000 2.657 121 H HA 0.327 4.859 4.556 -0.041 0.000 0.262 121 H C 1.074 176.358 175.328 -0.074 0.000 0.965 121 H CA 0.398 56.386 56.048 -0.100 0.000 1.184 121 H CB 0.018 29.738 29.762 -0.069 0.000 1.443 121 H HN 0.358 nan 8.280 nan 0.000 0.462 122 E N 1.122 121.327 120.200 0.008 0.000 2.489 122 E HA 0.009 4.334 4.350 -0.041 0.000 0.193 122 E C -0.214 176.319 176.600 -0.112 0.000 1.057 122 E CA 0.017 56.408 56.400 -0.015 0.000 0.866 122 E CB 0.440 30.174 29.700 0.056 0.000 0.916 122 E HN 0.346 nan 8.360 nan 0.000 0.500 123 E N -0.585 119.518 120.200 -0.160 0.000 2.868 123 E HA -0.142 4.184 4.350 -0.041 0.000 0.278 123 E C 0.244 176.732 176.600 -0.186 0.000 1.009 123 E CA 0.087 56.407 56.400 -0.135 0.000 0.856 123 E CB -1.378 28.300 29.700 -0.037 0.000 1.428 123 E HN 0.393 nan 8.360 nan 0.000 0.423 124 G N -1.263 107.192 108.800 -0.575 0.000 2.606 124 G HA2 0.204 4.139 3.960 -0.041 0.000 0.252 124 G HA3 0.204 4.139 3.960 -0.041 0.000 0.252 124 G C 0.188 175.011 174.900 -0.128 0.000 1.206 124 G CA -0.213 44.433 45.100 -0.756 0.000 0.861 124 G HN 0.193 nan 8.290 nan 0.000 0.561 125 H N -1.133 117.844 119.070 -0.155 0.000 2.545 125 H HA 0.322 4.853 4.556 -0.041 0.000 0.283 125 H C 0.286 175.612 175.328 -0.003 0.000 0.997 125 H CA 0.166 56.172 56.048 -0.069 0.000 1.269 125 H CB 0.893 30.637 29.762 -0.031 0.000 1.451 125 H HN 0.192 nan 8.280 nan 0.000 0.508 126 V N 0.644 120.700 119.914 0.236 0.000 2.668 126 V HA 0.707 4.802 4.120 -0.041 0.000 0.304 126 V C -0.847 175.452 176.094 0.342 0.000 1.071 126 V CA -0.988 61.437 62.300 0.208 0.000 0.894 126 V CB 1.789 33.711 31.823 0.164 0.000 1.008 126 V HN 0.333 nan 8.190 nan 0.000 0.425 127 A N 4.401 127.395 122.820 0.290 0.000 2.304 127 A HA 0.847 5.143 4.320 -0.041 0.000 0.314 127 A C -0.790 176.985 177.584 0.318 0.000 1.187 127 A CA -0.544 51.744 52.037 0.417 0.000 0.810 127 A CB 1.459 20.626 19.000 0.279 0.000 1.183 127 A HN 0.715 nan 8.150 nan 0.000 0.487 128 V N 2.821 122.949 119.914 0.357 0.000 2.364 128 V HA 0.255 4.350 4.120 -0.041 0.000 0.272 128 V C -0.606 175.685 176.094 0.329 0.000 1.036 128 V CA -0.154 62.306 62.300 0.267 0.000 0.880 128 V CB 0.680 32.598 31.823 0.158 0.000 0.991 128 V HN 0.753 nan 8.190 nan 0.000 0.460 129 F N 4.132 124.147 119.950 0.107 0.000 2.377 129 F HA 0.337 4.839 4.527 -0.042 0.000 0.360 129 F C 0.490 176.329 175.800 0.066 0.000 1.147 129 F CA -0.685 57.355 58.000 0.068 0.000 1.170 129 F CB 0.493 39.475 39.000 -0.030 0.000 1.339 129 F HN 0.523 nan 8.300 nan 0.000 0.552 130 D N 4.787 125.135 120.400 -0.087 0.000 2.411 130 D HA 0.584 5.199 4.640 -0.041 0.000 0.225 130 D C -0.786 175.456 176.300 -0.096 0.000 1.156 130 D CA 0.175 54.146 54.000 -0.050 0.000 0.874 130 D CB 0.517 41.282 40.800 -0.057 0.000 1.034 130 D HN 0.603 nan 8.370 nan 0.000 0.502 131 A N 2.177 124.993 122.820 -0.008 0.000 2.564 131 A HA 0.463 4.759 4.320 -0.041 0.000 0.291 131 A C 1.128 178.731 177.584 0.032 0.000 1.102 131 A CA -0.064 51.976 52.037 0.005 0.000 0.660 131 A CB 0.373 19.399 19.000 0.043 0.000 1.283 131 A HN 0.352 nan 8.150 nan 0.000 0.430 132 T N -1.048 113.501 114.554 -0.009 0.000 2.746 132 T HA -0.117 4.208 4.350 -0.041 0.000 0.267 132 T C 0.711 175.445 174.700 0.056 0.000 1.039 132 T CA 1.490 63.554 62.100 -0.061 0.000 1.142 132 T CB -0.626 68.119 68.868 -0.206 0.000 0.866 132 T HN 1.118 nan 8.240 nan 0.000 0.444 133 N N 1.828 120.617 118.700 0.149 0.000 2.707 133 N HA -0.148 4.567 4.740 -0.041 0.000 0.253 133 N C 0.659 176.272 175.510 0.172 0.000 0.998 133 N CA 1.187 54.350 53.050 0.189 0.000 0.751 133 N CB -1.674 36.951 38.487 0.231 0.000 0.920 133 N HN 0.853 nan 8.380 nan 0.000 0.539 134 T N -3.922 110.732 114.554 0.166 0.000 3.085 134 T HA -0.013 4.313 4.350 -0.041 0.000 0.263 134 T C 1.178 176.037 174.700 0.265 0.000 1.127 134 T CA 0.896 63.123 62.100 0.211 0.000 1.103 134 T CB 0.056 68.990 68.868 0.110 0.000 0.921 134 T HN 0.503 nan 8.240 nan 0.000 0.510 135 T N -0.436 114.227 114.554 0.182 0.000 2.859 135 T HA 0.453 4.778 4.350 -0.041 0.000 0.281 135 T C 1.078 175.834 174.700 0.093 0.000 1.005 135 T CA -1.168 61.011 62.100 0.133 0.000 1.025 135 T CB 1.994 70.928 68.868 0.111 0.000 0.977 135 T HN 0.015 nan 8.240 nan 0.000 0.458 136 R N 1.232 121.767 120.500 0.059 0.000 2.127 136 R HA -0.132 4.183 4.340 -0.041 0.000 0.238 136 R C 2.120 178.450 176.300 0.049 0.000 1.134 136 R CA 1.537 57.656 56.100 0.032 0.000 0.975 136 R CB -0.317 29.994 30.300 0.017 0.000 0.865 136 R HN 0.836 nan 8.270 nan 0.000 0.447 137 E N 1.099 121.332 120.200 0.054 0.000 2.023 137 E HA -0.266 4.059 4.350 -0.041 0.000 0.196 137 E C 2.097 178.734 176.600 0.062 0.000 1.003 137 E CA 1.410 57.842 56.400 0.053 0.000 0.809 137 E CB 0.009 29.738 29.700 0.049 0.000 0.755 137 E HN 0.028 nan 8.360 nan 0.000 0.449 138 R N 0.967 121.513 120.500 0.077 0.000 2.096 138 R HA -0.157 4.158 4.340 -0.041 0.000 0.240 138 R C 2.305 178.653 176.300 0.080 0.000 1.139 138 R CA 2.061 58.211 56.100 0.083 0.000 0.952 138 R CB -0.380 29.991 30.300 0.117 0.000 0.854 138 R HN 0.127 nan 8.270 nan 0.000 0.436 139 R N -0.289 120.278 120.500 0.112 0.000 2.105 139 R HA -0.065 4.250 4.340 -0.041 0.000 0.239 139 R C 2.346 178.727 176.300 0.135 0.000 1.135 139 R CA 1.769 57.968 56.100 0.164 0.000 0.967 139 R CB -0.258 30.142 30.300 0.167 0.000 0.861 139 R HN 0.255 nan 8.270 nan 0.000 0.442 140 S N 1.375 117.131 115.700 0.095 0.000 2.368 140 S HA -0.127 4.319 4.470 -0.041 0.000 0.225 140 S C 1.889 176.532 174.600 0.071 0.000 1.030 140 S CA 0.846 59.098 58.200 0.086 0.000 0.999 140 S CB -0.282 62.958 63.200 0.066 0.000 0.844 140 S HN 0.276 nan 8.310 nan 0.000 0.459 141 L N 1.277 122.529 121.223 0.049 0.000 2.013 141 L HA -0.181 4.135 4.340 -0.041 0.000 0.212 141 L C 2.148 179.032 176.870 0.022 0.000 1.073 141 L CA 1.708 56.566 54.840 0.029 0.000 0.753 141 L CB -0.408 41.655 42.059 0.007 0.000 0.890 141 L HN 0.340 nan 8.230 nan 0.000 0.432 142 I N -0.412 120.143 120.570 -0.025 0.000 2.142 142 I HA -0.358 3.787 4.170 -0.041 0.000 0.240 142 I C 2.456 178.622 176.117 0.082 0.000 1.078 142 I CA 1.259 62.508 61.300 -0.084 0.000 1.343 142 I CB -0.316 37.569 38.000 -0.192 0.000 1.046 142 I HN 0.240 nan 8.210 nan 0.000 0.405 143 L N 0.442 121.736 121.223 0.118 0.000 2.127 143 L HA -0.265 4.051 4.340 -0.041 0.000 0.211 143 L C 2.636 179.572 176.870 0.111 0.000 1.089 143 L CA 1.417 56.345 54.840 0.146 0.000 0.757 143 L CB -0.593 41.571 42.059 0.175 0.000 0.899 143 L HN 0.358 nan 8.230 nan 0.000 0.434 144 Q N 0.350 120.209 119.800 0.098 0.000 1.965 144 Q HA -0.266 4.050 4.340 -0.041 0.000 0.200 144 Q C 2.187 178.216 176.000 0.048 0.000 0.981 144 Q CA 2.043 57.880 55.803 0.058 0.000 0.834 144 Q CB -0.638 28.134 28.738 0.057 0.000 0.900 144 Q HN 0.388 nan 8.270 nan 0.000 0.426 145 F N 0.837 120.749 119.950 -0.063 0.000 2.091 145 F HA -0.251 4.251 4.527 -0.042 0.000 0.299 145 F C 1.972 177.741 175.800 -0.051 0.000 1.103 145 F CA 2.083 60.056 58.000 -0.045 0.000 1.228 145 F CB -0.756 38.259 39.000 0.026 0.000 0.984 145 F HN 0.237 nan 8.300 nan 0.000 0.477 146 A N 0.336 123.311 122.820 0.259 0.000 1.851 146 A HA -0.301 3.995 4.320 -0.041 0.000 0.216 146 A C 2.200 179.692 177.584 -0.154 0.000 1.195 146 A CA 2.232 54.335 52.037 0.110 0.000 0.622 146 A CB -1.096 18.032 19.000 0.214 0.000 0.831 146 A HN 0.497 nan 8.150 nan 0.000 0.444 147 K N -0.216 120.131 120.400 -0.088 0.000 2.044 147 K HA -0.235 4.061 4.320 -0.041 0.000 0.210 147 K C 1.933 178.374 176.600 -0.264 0.000 1.049 147 K CA 2.110 58.322 56.287 -0.124 0.000 0.927 147 K CB -0.270 32.192 32.500 -0.063 0.000 0.713 147 K HN 0.615 nan 8.250 nan 0.000 0.443 148 E N -0.791 119.171 120.200 -0.396 0.000 2.058 148 E HA -0.193 4.132 4.350 -0.041 0.000 0.194 148 E C 1.707 177.852 176.600 -0.758 0.000 0.997 148 E CA 1.562 57.605 56.400 -0.595 0.000 0.801 148 E CB -0.044 29.172 29.700 -0.807 0.000 0.746 148 E HN 0.487 nan 8.360 nan 0.000 0.450 149 H N -1.345 117.317 119.070 -0.680 0.000 2.539 149 H HA 0.198 4.729 4.556 -0.041 0.000 0.267 149 H C 0.955 175.810 175.328 -0.789 0.000 0.982 149 H CA 0.798 56.323 56.048 -0.871 0.000 1.146 149 H CB 0.663 29.537 29.762 -1.480 0.000 1.382 149 H HN 0.309 nan 8.280 nan 0.000 0.577 150 G N 1.043 109.575 108.800 -0.447 0.000 2.272 150 G HA2 -0.276 3.659 3.960 -0.041 0.000 0.280 150 G HA3 -0.276 3.659 3.960 -0.041 0.000 0.280 150 G C -0.473 174.411 174.900 -0.026 0.000 1.067 150 G CA -0.165 44.816 45.100 -0.198 0.000 0.902 150 G HN 0.509 nan 8.290 nan 0.000 0.500 151 Y N -0.416 119.889 120.300 0.008 0.000 2.360 151 Y HA 0.525 5.051 4.550 -0.040 0.000 0.337 151 Y C 1.045 176.971 175.900 0.043 0.000 1.039 151 Y CA -1.325 56.793 58.100 0.030 0.000 1.109 151 Y CB 1.358 39.858 38.460 0.067 0.000 1.201 151 Y HN -0.007 nan 8.280 nan 0.000 0.458 152 K N 1.691 122.216 120.400 0.210 0.000 2.168 152 K HA 0.531 4.826 4.320 -0.041 0.000 0.258 152 K C -1.016 175.674 176.600 0.151 0.000 1.010 152 K CA -0.506 55.872 56.287 0.151 0.000 0.929 152 K CB 1.191 33.763 32.500 0.119 0.000 0.998 152 K HN 0.338 nan 8.250 nan 0.000 0.479 153 V N 2.484 122.480 119.914 0.136 0.000 2.760 153 V HA 0.441 4.536 4.120 -0.041 0.000 0.309 153 V C -1.280 174.889 176.094 0.125 0.000 1.077 153 V CA -0.927 61.408 62.300 0.060 0.000 0.910 153 V CB 1.441 33.254 31.823 -0.016 0.000 1.008 153 V HN 0.648 nan 8.190 nan 0.000 0.424 154 F N 4.530 124.389 119.950 -0.151 0.000 2.561 154 F HA 0.815 5.320 4.527 -0.036 0.000 0.313 154 F C -1.455 174.257 175.800 -0.146 0.000 1.126 154 F CA -0.886 57.106 58.000 -0.013 0.000 0.918 154 F CB 1.654 40.684 39.000 0.050 0.000 1.199 154 F HN 0.358 nan 8.300 nan 0.000 0.444 155 F N 6.108 125.785 119.950 -0.455 0.000 2.450 155 F HA 0.645 5.148 4.527 -0.041 0.000 0.332 155 F C -0.352 175.253 175.800 -0.324 0.000 1.093 155 F CA -0.877 56.982 58.000 -0.235 0.000 1.003 155 F CB 1.659 40.584 39.000 -0.125 0.000 1.151 155 F HN 0.187 nan 8.300 nan 0.000 0.474 156 I N 2.036 122.677 120.570 0.117 0.000 2.439 156 I HA 0.250 4.396 4.170 -0.041 0.000 0.283 156 I C -0.783 175.401 176.117 0.111 0.000 1.023 156 I CA -0.420 60.955 61.300 0.125 0.000 1.100 156 I CB 1.744 39.869 38.000 0.208 0.000 1.238 156 I HN 0.601 nan 8.210 nan 0.000 0.445 157 E N 4.869 125.098 120.200 0.048 0.000 2.129 157 E HA 0.305 4.630 4.350 -0.041 0.000 0.268 157 E C -0.903 175.672 176.600 -0.041 0.000 0.900 157 E CA -0.352 56.051 56.400 0.005 0.000 0.755 157 E CB 1.479 31.141 29.700 -0.063 0.000 1.117 157 E HN 0.472 nan 8.360 nan 0.000 0.410 158 S N 5.279 120.980 115.700 0.002 0.000 2.410 158 S HA 0.403 4.848 4.470 -0.041 0.000 0.304 158 S C -0.483 174.113 174.600 -0.006 0.000 1.095 158 S CA -0.525 57.669 58.200 -0.009 0.000 1.089 158 S CB 0.017 63.238 63.200 0.036 0.000 0.968 158 S HN 0.488 nan 8.310 nan 0.000 0.480 159 I N 4.665 125.206 120.570 -0.050 0.000 2.389 159 I HA 0.462 4.608 4.170 -0.041 0.000 0.288 159 I C -0.459 175.718 176.117 0.099 0.000 0.999 159 I CA -0.432 60.900 61.300 0.054 0.000 1.129 159 I CB 1.606 39.649 38.000 0.072 0.000 1.288 159 I HN 0.625 nan 8.210 nan 0.000 0.444 160 C N 5.285 124.647 119.300 0.103 0.000 2.607 160 C HA 0.434 4.869 4.460 -0.041 0.000 0.350 160 C C -0.587 174.451 174.990 0.081 0.000 1.101 160 C CA -0.654 58.416 59.018 0.086 0.000 1.282 160 C CB 0.574 28.342 27.740 0.047 0.000 1.825 160 C HN 0.912 nan 8.230 nan 0.000 0.460 161 N N 3.560 122.306 118.700 0.078 0.000 2.806 161 N HA 0.235 4.951 4.740 -0.041 0.000 0.315 161 N C -1.404 174.130 175.510 0.039 0.000 1.738 161 N CA -0.102 52.985 53.050 0.062 0.000 0.993 161 N CB 0.361 38.888 38.487 0.067 0.000 1.324 161 N HN 0.720 nan 8.380 nan 0.000 0.493 162 D N 0.824 121.242 120.400 0.030 0.000 2.505 162 D HA 0.183 4.799 4.640 -0.041 0.000 0.250 162 D C -2.017 174.291 176.300 0.012 0.000 1.164 162 D CA -2.152 51.858 54.000 0.016 0.000 0.870 162 D CB 2.168 42.973 40.800 0.010 0.000 1.160 162 D HN 0.007 nan 8.370 nan 0.000 0.549 163 P HA -0.081 nan 4.420 nan 0.000 0.217 163 P C 1.319 178.619 177.300 -0.000 0.000 1.148 163 P CA 0.988 64.094 63.100 0.009 0.000 0.828 163 P CB 0.306 32.011 31.700 0.007 0.000 0.783 164 G N 0.394 109.191 108.800 -0.005 0.000 2.453 164 G HA2 -0.238 3.698 3.960 -0.041 0.000 0.215 164 G HA3 -0.238 3.698 3.960 -0.041 0.000 0.215 164 G C 1.530 176.418 174.900 -0.020 0.000 1.201 164 G CA 0.740 45.832 45.100 -0.013 0.000 0.784 164 G HN 0.198 nan 8.290 nan 0.000 0.545 165 I N 0.568 121.128 120.570 -0.017 0.000 2.151 165 I HA -0.215 3.930 4.170 -0.041 0.000 0.243 165 I C 2.732 178.832 176.117 -0.028 0.000 1.080 165 I CA 1.246 62.531 61.300 -0.025 0.000 1.339 165 I CB -0.552 37.438 38.000 -0.017 0.000 1.039 165 I HN 0.122 nan 8.210 nan 0.000 0.409 166 I N 1.199 121.762 120.570 -0.011 0.000 2.315 166 I HA -0.197 3.948 4.170 -0.041 0.000 0.248 166 I C 2.802 178.907 176.117 -0.019 0.000 1.117 166 I CA 1.405 62.702 61.300 -0.005 0.000 1.404 166 I CB -0.611 37.403 38.000 0.024 0.000 1.071 166 I HN 0.130 nan 8.210 nan 0.000 0.419 167 A N 0.489 123.297 122.820 -0.021 0.000 1.865 167 A HA -0.301 3.994 4.320 -0.041 0.000 0.217 167 A C 2.315 179.863 177.584 -0.060 0.000 1.191 167 A CA 2.215 54.232 52.037 -0.033 0.000 0.623 167 A CB -0.829 18.155 19.000 -0.027 0.000 0.826 167 A HN 0.453 nan 8.150 nan 0.000 0.444 168 E N 0.628 120.792 120.200 -0.059 0.000 2.097 168 E HA -0.228 4.097 4.350 -0.041 0.000 0.196 168 E C 1.721 178.261 176.600 -0.101 0.000 1.000 168 E CA 2.093 58.448 56.400 -0.076 0.000 0.804 168 E CB -0.596 29.062 29.700 -0.070 0.000 0.740 168 E HN 0.762 nan 8.360 nan 0.000 0.454 169 N N 0.074 118.715 118.700 -0.099 0.000 2.061 169 N HA -0.172 4.544 4.740 -0.041 0.000 0.193 169 N C 1.965 177.378 175.510 -0.161 0.000 1.030 169 N CA 1.749 54.726 53.050 -0.122 0.000 0.856 169 N CB -0.339 38.094 38.487 -0.090 0.000 1.023 169 N HN 0.332 nan 8.380 nan 0.000 0.424 170 I N 0.480 120.944 120.570 -0.177 0.000 2.202 170 I HA -0.197 3.948 4.170 -0.041 0.000 0.242 170 I C 2.346 178.327 176.117 -0.227 0.000 1.091 170 I CA 1.110 62.236 61.300 -0.290 0.000 1.368 170 I CB -0.625 37.213 38.000 -0.269 0.000 1.058 170 I HN 0.068 nan 8.210 nan 0.000 0.410 171 R N 0.892 121.300 120.500 -0.154 0.000 2.103 171 R HA -0.209 4.107 4.340 -0.041 0.000 0.234 171 R C 2.541 178.767 176.300 -0.123 0.000 1.132 171 R CA 2.013 58.040 56.100 -0.123 0.000 0.925 171 R CB -0.453 29.792 30.300 -0.093 0.000 0.842 171 R HN 0.415 nan 8.270 nan 0.000 0.430 172 Q N -0.453 119.272 119.800 -0.126 0.000 2.029 172 Q HA -0.198 4.117 4.340 -0.041 0.000 0.209 172 Q C 1.982 177.899 176.000 -0.138 0.000 0.999 172 Q CA 2.643 58.367 55.803 -0.132 0.000 0.857 172 Q CB 0.094 28.740 28.738 -0.154 0.000 0.926 172 Q HN 0.386 nan 8.270 nan 0.000 0.415 173 V N -3.647 116.179 119.914 -0.148 0.000 3.570 173 V HA 0.120 4.215 4.120 -0.041 0.000 0.257 173 V C 1.477 177.519 176.094 -0.087 0.000 1.272 173 V CA 0.172 62.413 62.300 -0.099 0.000 1.079 173 V CB 0.187 31.986 31.823 -0.040 0.000 0.829 173 V HN 0.028 nan 8.190 nan 0.000 0.454 174 K N 1.160 121.436 120.400 -0.206 0.000 2.262 174 K HA 0.339 4.635 4.320 -0.041 0.000 0.200 174 K C 2.052 178.569 176.600 -0.139 0.000 1.049 174 K CA 0.710 56.835 56.287 -0.270 0.000 0.979 174 K CB -0.322 31.721 32.500 -0.762 0.000 0.773 174 K HN 0.428 nan 8.250 nan 0.000 0.474 175 L N 0.150 121.284 121.223 -0.149 0.000 2.127 175 L HA -0.118 4.198 4.340 -0.041 0.000 0.211 175 L C 1.810 178.683 176.870 0.005 0.000 1.089 175 L CA 1.558 56.344 54.840 -0.091 0.000 0.757 175 L CB -0.558 41.449 42.059 -0.087 0.000 0.899 175 L HN 0.202 nan 8.230 nan 0.000 0.434 176 G N -1.058 107.747 108.800 0.009 0.000 3.605 176 G HA2 0.085 4.020 3.960 -0.041 0.000 0.277 176 G HA3 0.085 4.020 3.960 -0.041 0.000 0.277 176 G C 0.387 175.324 174.900 0.062 0.000 1.093 176 G CA -0.095 45.029 45.100 0.039 0.000 0.821 176 G HN 0.179 nan 8.290 nan 0.000 0.532 177 S N 0.467 116.224 115.700 0.096 0.000 2.585 177 S HA 0.289 4.734 4.470 -0.041 0.000 0.273 177 S C -0.612 174.019 174.600 0.052 0.000 1.339 177 S CA -0.884 57.361 58.200 0.075 0.000 1.028 177 S CB 1.635 64.892 63.200 0.095 0.000 0.906 177 S HN -0.010 nan 8.310 nan 0.000 0.528 178 P HA -0.113 nan 4.420 nan 0.000 0.216 178 P C 0.765 178.049 177.300 -0.026 0.000 1.153 178 P CA 1.300 64.392 63.100 -0.014 0.000 0.858 178 P CB -0.069 31.607 31.700 -0.041 0.000 0.789 179 D N -0.619 119.710 120.400 -0.119 0.000 2.156 179 D HA -0.191 4.425 4.640 -0.041 0.000 0.190 179 D C 0.753 177.010 176.300 -0.070 0.000 0.998 179 D CA 1.408 55.294 54.000 -0.190 0.000 0.842 179 D CB -1.440 38.944 40.800 -0.694 0.000 0.974 179 D HN 0.321 nan 8.370 nan 0.000 0.447 180 Y N 1.566 121.956 120.300 0.151 0.000 2.532 180 Y HA 0.157 4.683 4.550 -0.041 0.000 0.337 180 Y C 0.894 176.841 175.900 0.079 0.000 1.274 180 Y CA -1.262 56.923 58.100 0.142 0.000 1.817 180 Y CB -0.960 37.576 38.460 0.127 0.000 1.769 180 Y HN -0.054 nan 8.280 nan 0.000 0.447 181 I N -2.241 118.431 120.570 0.170 0.000 2.787 181 I HA 0.018 4.163 4.170 -0.041 0.000 0.185 181 I C 0.801 176.987 176.117 0.115 0.000 1.377 181 I CA -0.962 60.404 61.300 0.109 0.000 0.609 181 I CB -0.081 37.962 38.000 0.071 0.000 1.848 181 I HN 0.170 nan 8.210 nan 0.000 1.026 182 D N 0.850 121.296 120.400 0.077 0.000 2.455 182 D HA 0.054 4.670 4.640 -0.041 0.000 0.265 182 D C -0.492 175.859 176.300 0.084 0.000 1.284 182 D CA 0.271 54.311 54.000 0.068 0.000 0.944 182 D CB 0.180 41.008 40.800 0.046 0.000 1.121 182 D HN 0.750 nan 8.370 nan 0.000 0.525 183 C N 3.950 123.307 119.300 0.095 0.000 3.307 183 C HA 0.572 5.007 4.460 -0.041 0.000 0.350 183 C C 0.067 175.098 174.990 0.067 0.000 1.549 183 C CA -0.657 58.425 59.018 0.107 0.000 1.396 183 C CB 1.286 29.135 27.740 0.182 0.000 1.970 183 C HN 0.559 nan 8.230 nan 0.000 0.441 184 D N 0.426 120.862 120.400 0.060 0.000 2.446 184 D HA 0.296 4.912 4.640 -0.041 0.000 0.288 184 D C 1.162 177.471 176.300 0.016 0.000 1.195 184 D CA -0.271 53.751 54.000 0.036 0.000 1.095 184 D CB 0.079 40.902 40.800 0.038 0.000 1.153 184 D HN 0.751 nan 8.370 nan 0.000 0.568 185 R N 0.801 121.308 120.500 0.012 0.000 0.852 185 R HA -0.106 4.209 4.340 -0.041 0.000 0.046 185 R C 1.291 177.585 176.300 -0.010 0.000 0.421 185 R CA 0.690 56.790 56.100 0.001 0.000 2.156 185 R CB -0.851 29.453 30.300 0.006 0.000 0.468 185 R HN 0.294 nan 8.270 nan 0.000 0.802 186 E N 0.353 120.548 120.200 -0.008 0.000 2.401 186 E HA -0.102 4.224 4.350 -0.041 0.000 0.199 186 E C 1.795 178.387 176.600 -0.014 0.000 1.023 186 E CA 0.616 57.006 56.400 -0.016 0.000 0.859 186 E CB 0.162 29.858 29.700 -0.007 0.000 0.780 186 E HN 0.295 nan 8.360 nan 0.000 0.523 187 K N -0.119 120.284 120.400 0.006 0.000 2.090 187 K HA -0.256 4.039 4.320 -0.041 0.000 0.218 187 K C 1.978 178.579 176.600 0.002 0.000 1.055 187 K CA 1.604 57.910 56.287 0.032 0.000 0.941 187 K CB -0.892 31.642 32.500 0.057 0.000 0.722 187 K HN 0.151 nan 8.250 nan 0.000 0.458 188 V N 1.915 121.776 119.914 -0.088 0.000 2.255 188 V HA -0.249 3.846 4.120 -0.041 0.000 0.247 188 V C 2.497 178.440 176.094 -0.253 0.000 1.051 188 V CA 1.523 63.624 62.300 -0.331 0.000 1.018 188 V CB -0.538 31.060 31.823 -0.374 0.000 0.641 188 V HN 0.233 nan 8.190 nan 0.000 0.445 189 L N 0.652 121.798 121.223 -0.129 0.000 1.971 189 L HA -0.211 4.104 4.340 -0.041 0.000 0.215 189 L C 2.728 179.616 176.870 0.031 0.000 1.072 189 L CA 2.632 57.447 54.840 -0.041 0.000 0.758 189 L CB -1.392 40.646 42.059 -0.035 0.000 0.889 189 L HN 0.662 nan 8.230 nan 0.000 0.433 190 E N 0.056 120.267 120.200 0.019 0.000 2.055 190 E HA -0.356 3.969 4.350 -0.041 0.000 0.209 190 E C 1.837 178.479 176.600 0.069 0.000 1.036 190 E CA 2.442 58.862 56.400 0.034 0.000 0.849 190 E CB -0.584 29.140 29.700 0.040 0.000 0.767 190 E HN 0.577 nan 8.360 nan 0.000 0.461 191 D N -1.183 119.302 120.400 0.143 0.000 2.182 191 D HA -0.151 4.465 4.640 -0.041 0.000 0.201 191 D C 1.846 178.324 176.300 0.297 0.000 0.986 191 D CA 1.086 55.264 54.000 0.297 0.000 0.847 191 D CB -0.302 40.795 40.800 0.495 0.000 0.942 191 D HN 0.247 nan 8.370 nan 0.000 0.467 192 F N 0.075 120.071 119.950 0.076 0.000 2.179 192 F HA 0.122 4.624 4.527 -0.041 0.000 0.292 192 F C 2.036 177.851 175.800 0.025 0.000 1.089 192 F CA 0.632 58.673 58.000 0.069 0.000 1.295 192 F CB -0.136 38.839 39.000 -0.042 0.000 1.041 192 F HN -0.057 nan 8.300 nan 0.000 0.487 193 L N 0.073 121.368 121.223 0.120 0.000 2.043 193 L HA -0.307 4.008 4.340 -0.041 0.000 0.212 193 L C 2.386 179.220 176.870 -0.060 0.000 1.075 193 L CA 1.692 56.551 54.840 0.033 0.000 0.752 193 L CB -0.679 41.395 42.059 0.025 0.000 0.891 193 L HN 0.130 nan 8.230 nan 0.000 0.432 194 K N -0.393 119.945 120.400 -0.103 0.000 2.032 194 K HA -0.244 4.052 4.320 -0.041 0.000 0.209 194 K C 2.198 178.725 176.600 -0.121 0.000 1.048 194 K CA 1.441 57.580 56.287 -0.246 0.000 0.927 194 K CB -0.235 31.924 32.500 -0.567 0.000 0.712 194 K HN 0.163 nan 8.250 nan 0.000 0.441 195 R N 1.160 121.628 120.500 -0.054 0.000 2.096 195 R HA -0.159 4.156 4.340 -0.041 0.000 0.240 195 R C 2.261 178.496 176.300 -0.109 0.000 1.139 195 R CA 1.609 57.667 56.100 -0.070 0.000 0.952 195 R CB -0.299 29.734 30.300 -0.444 0.000 0.854 195 R HN 0.173 nan 8.270 nan 0.000 0.436 196 I N 0.648 121.081 120.570 -0.229 0.000 2.127 196 I HA -0.295 3.851 4.170 -0.041 0.000 0.241 196 I C 2.161 178.296 176.117 0.029 0.000 1.075 196 I CA 1.586 62.815 61.300 -0.118 0.000 1.334 196 I CB -0.509 37.437 38.000 -0.091 0.000 1.040 196 I HN 0.324 nan 8.210 nan 0.000 0.405 197 E N 0.472 120.674 120.200 0.003 0.000 2.065 197 E HA -0.308 4.018 4.350 -0.041 0.000 0.201 197 E C 2.346 178.987 176.600 0.067 0.000 1.016 197 E CA 2.051 58.466 56.400 0.025 0.000 0.818 197 E CB -0.537 29.147 29.700 -0.027 0.000 0.749 197 E HN 0.567 nan 8.360 nan 0.000 0.453 198 C N 0.277 119.630 119.300 0.089 0.000 2.375 198 C HA -0.205 4.230 4.460 -0.041 0.000 0.274 198 C C 2.547 177.548 174.990 0.017 0.000 1.190 198 C CA 1.035 60.105 59.018 0.087 0.000 1.775 198 C CB -1.257 26.578 27.740 0.157 0.000 2.067 198 C HN 0.437 nan 8.230 nan 0.000 0.463 199 Y N 0.746 121.059 120.300 0.022 0.000 2.314 199 Y HA -0.113 4.413 4.550 -0.040 0.000 0.293 199 Y C 2.519 178.433 175.900 0.023 0.000 1.129 199 Y CA 1.433 59.532 58.100 -0.002 0.000 1.201 199 Y CB -0.469 37.931 38.460 -0.099 0.000 0.999 199 Y HN 0.459 nan 8.280 nan 0.000 0.541 200 E N -0.419 119.888 120.200 0.177 0.000 2.204 200 E HA -0.182 4.143 4.350 -0.041 0.000 0.195 200 E C 2.243 178.946 176.600 0.171 0.000 0.990 200 E CA 1.274 57.782 56.400 0.181 0.000 0.821 200 E CB -0.310 29.466 29.700 0.127 0.000 0.750 200 E HN 0.284 nan 8.360 nan 0.000 0.477 201 V N 2.518 122.501 119.914 0.116 0.000 2.220 201 V HA -0.272 3.824 4.120 -0.041 0.000 0.250 201 V C 1.306 177.458 176.094 0.096 0.000 1.056 201 V CA 2.028 64.379 62.300 0.084 0.000 1.016 201 V CB -0.357 31.498 31.823 0.053 0.000 0.639 201 V HN 0.302 nan 8.190 nan 0.000 0.446 202 N N -0.926 117.838 118.700 0.106 0.000 2.320 202 N HA 0.071 4.787 4.740 -0.041 0.000 0.237 202 N C -0.122 175.503 175.510 0.192 0.000 1.129 202 N CA -0.184 52.933 53.050 0.111 0.000 0.854 202 N CB -0.096 38.436 38.487 0.075 0.000 1.083 202 N HN 0.512 nan 8.380 nan 0.000 0.504 203 Y N 2.685 123.021 120.300 0.060 0.000 2.605 203 Y HA 0.065 4.590 4.550 -0.042 0.000 0.336 203 Y C -0.110 175.811 175.900 0.036 0.000 1.111 203 Y CA -0.539 57.599 58.100 0.064 0.000 1.422 203 Y CB 0.059 38.562 38.460 0.072 0.000 1.193 203 Y HN 0.080 nan 8.280 nan 0.000 0.526 204 Q N 8.792 128.693 119.800 0.168 0.000 2.607 204 Q HA 0.329 4.645 4.340 -0.041 0.000 0.247 204 Q C -2.458 173.446 176.000 -0.160 0.000 1.033 204 Q CA -2.112 53.643 55.803 -0.081 0.000 0.769 204 Q CB 1.138 29.878 28.738 0.004 0.000 1.169 204 Q HN 0.508 nan 8.270 nan 0.000 0.508 205 P HA -0.100 nan 4.420 nan 0.000 0.270 205 P C -0.258 176.912 177.300 -0.218 0.000 1.221 205 P CA 0.003 62.897 63.100 -0.343 0.000 0.788 205 P CB 0.717 32.163 31.700 -0.423 0.000 0.904 206 L N 1.627 122.697 121.223 -0.256 0.000 2.453 206 L HA 0.077 4.392 4.340 -0.041 0.000 0.272 206 L C 0.979 177.681 176.870 -0.280 0.000 1.182 206 L CA 0.479 55.091 54.840 -0.380 0.000 0.858 206 L CB -0.008 41.617 42.059 -0.724 0.000 1.120 206 L HN 0.381 nan 8.230 nan 0.000 0.474 207 D N 2.578 122.858 120.400 -0.200 0.000 2.193 207 D HA 0.066 4.681 4.640 -0.041 0.000 0.244 207 D C 0.767 177.048 176.300 -0.032 0.000 1.064 207 D CA -0.359 53.585 54.000 -0.094 0.000 0.845 207 D CB 1.506 42.272 40.800 -0.057 0.000 1.148 207 D HN 0.641 nan 8.370 nan 0.000 0.464 208 E N 2.239 122.451 120.200 0.021 0.000 2.333 208 E HA -0.194 4.131 4.350 -0.041 0.000 0.198 208 E C 1.104 177.759 176.600 0.091 0.000 1.007 208 E CA 0.903 57.362 56.400 0.097 0.000 0.845 208 E CB 0.330 30.093 29.700 0.105 0.000 0.766 208 E HN 0.472 nan 8.360 nan 0.000 0.507 209 E N 1.264 121.499 120.200 0.057 0.000 2.094 209 E HA 0.033 4.359 4.350 -0.041 0.000 0.193 209 E C 2.016 178.658 176.600 0.071 0.000 0.950 209 E CA 0.188 56.622 56.400 0.057 0.000 0.842 209 E CB -0.038 29.681 29.700 0.032 0.000 0.816 209 E HN 0.213 nan 8.360 nan 0.000 0.465 210 L N 0.895 122.148 121.223 0.050 0.000 2.191 210 L HA -0.079 4.237 4.340 -0.041 0.000 0.212 210 L C 1.009 177.972 176.870 0.156 0.000 1.103 210 L CA 0.991 55.869 54.840 0.065 0.000 0.769 210 L CB -0.263 41.812 42.059 0.026 0.000 0.908 210 L HN 0.186 nan 8.230 nan 0.000 0.438 211 D N -0.999 119.470 120.400 0.116 0.000 2.395 211 D HA -0.002 4.613 4.640 -0.041 0.000 0.213 211 D C 2.038 178.450 176.300 0.186 0.000 1.110 211 D CA 0.410 54.462 54.000 0.087 0.000 0.835 211 D CB 0.676 41.397 40.800 -0.132 0.000 0.965 211 D HN 0.109 nan 8.370 nan 0.000 0.505 212 S N 1.834 117.691 115.700 0.262 0.000 2.399 212 S HA -0.286 4.159 4.470 -0.041 0.000 0.235 212 S C 1.994 176.733 174.600 0.232 0.000 1.063 212 S CA 1.773 60.110 58.200 0.228 0.000 1.070 212 S CB -0.477 62.825 63.200 0.170 0.000 0.904 212 S HN 0.482 nan 8.310 nan 0.000 0.456 213 H N 0.753 119.868 119.070 0.074 0.000 2.462 213 H HA 0.261 4.792 4.556 -0.041 0.000 0.292 213 H C 1.054 176.442 175.328 0.099 0.000 1.049 213 H CA 0.393 56.484 56.048 0.072 0.000 1.334 213 H CB -1.170 28.629 29.762 0.060 0.000 1.404 213 H HN 0.413 nan 8.280 nan 0.000 0.544 214 L N 1.595 122.607 121.223 -0.352 0.000 2.464 214 L HA 0.129 4.444 4.340 -0.041 0.000 0.264 214 L C 0.348 177.246 176.870 0.047 0.000 1.199 214 L CA -0.205 54.546 54.840 -0.149 0.000 0.818 214 L CB 0.673 42.587 42.059 -0.243 0.000 1.102 214 L HN 0.069 nan 8.230 nan 0.000 0.473 215 S N 0.941 116.731 115.700 0.149 0.000 2.442 215 S HA 0.643 5.088 4.470 -0.041 0.000 0.297 215 S C -1.008 173.598 174.600 0.010 0.000 1.131 215 S CA -0.462 57.790 58.200 0.088 0.000 1.092 215 S CB 0.830 64.192 63.200 0.270 0.000 0.998 215 S HN 0.481 nan 8.310 nan 0.000 0.478 216 Y N 0.704 120.891 120.300 -0.188 0.000 2.818 216 Y HA 0.720 5.246 4.550 -0.040 0.000 0.341 216 Y C -1.725 173.986 175.900 -0.316 0.000 1.283 216 Y CA -1.567 56.195 58.100 -0.563 0.000 1.075 216 Y CB 0.794 39.112 38.460 -0.237 0.000 1.370 216 Y HN 0.525 nan 8.280 nan 0.000 0.448 217 I N 1.759 122.363 120.570 0.058 0.000 2.571 217 I HA 0.510 4.656 4.170 -0.041 0.000 0.289 217 I C -1.786 174.464 176.117 0.221 0.000 1.115 217 I CA -0.870 60.574 61.300 0.240 0.000 1.045 217 I CB 1.849 40.022 38.000 0.287 0.000 1.238 217 I HN 0.749 nan 8.210 nan 0.000 0.424 218 K N 7.720 128.230 120.400 0.183 0.000 2.213 218 K HA 0.592 4.888 4.320 -0.041 0.000 0.270 218 K C -1.097 175.333 176.600 -0.283 0.000 1.002 218 K CA -0.432 55.745 56.287 -0.183 0.000 0.868 218 K CB 1.786 34.081 32.500 -0.341 0.000 1.093 218 K HN 0.493 nan 8.250 nan 0.000 0.454 219 I N 4.462 124.847 120.570 -0.308 0.000 2.339 219 I HA 0.295 4.440 4.170 -0.041 0.000 0.290 219 I C -0.798 175.072 176.117 -0.411 0.000 0.994 219 I CA -0.622 60.584 61.300 -0.156 0.000 1.191 219 I CB 0.627 38.680 38.000 0.088 0.000 1.343 219 I HN 0.382 nan 8.210 nan 0.000 0.458 220 F N 4.003 123.892 119.950 -0.102 0.000 2.458 220 F HA 0.325 4.827 4.527 -0.041 0.000 0.336 220 F C 0.320 176.050 175.800 -0.117 0.000 1.114 220 F CA -0.807 57.144 58.000 -0.082 0.000 0.987 220 F CB 1.049 40.006 39.000 -0.072 0.000 1.130 220 F HN 0.450 nan 8.300 nan 0.000 0.458 221 D N 2.403 122.879 120.400 0.126 0.000 2.803 221 D HA -0.150 4.465 4.640 -0.041 0.000 0.233 221 D C 0.165 176.465 176.300 0.000 0.000 1.182 221 D CA 0.667 54.698 54.000 0.051 0.000 0.726 221 D CB -0.941 39.885 40.800 0.043 0.000 0.987 221 D HN 0.517 nan 8.370 nan 0.000 0.412 222 V N -1.869 118.044 119.914 -0.001 0.000 5.578 222 V HA -0.203 3.892 4.120 -0.041 0.000 0.275 222 V C 1.715 177.801 176.094 -0.013 0.000 0.642 222 V CA 1.920 64.220 62.300 -0.001 0.000 0.613 222 V CB -2.164 29.656 31.823 -0.005 0.000 0.301 222 V HN 1.425 nan 8.190 nan 0.000 0.782 223 G N -0.754 107.986 108.800 -0.099 0.000 2.136 223 G HA2 -0.267 3.669 3.960 -0.041 0.000 0.242 223 G HA3 -0.267 3.669 3.960 -0.041 0.000 0.242 223 G C 0.437 175.130 174.900 -0.346 0.000 0.989 223 G CA 0.732 45.684 45.100 -0.246 0.000 0.682 223 G HN 0.823 nan 8.290 nan 0.000 0.522 224 T N -0.725 113.691 114.554 -0.231 0.000 2.896 224 T HA 0.168 4.493 4.350 -0.041 0.000 0.263 224 T C 1.273 175.871 174.700 -0.171 0.000 1.050 224 T CA 1.421 63.440 62.100 -0.135 0.000 1.140 224 T CB 0.211 69.046 68.868 -0.056 0.000 0.877 224 T HN 0.500 nan 8.240 nan 0.000 0.457 225 R N -0.365 119.998 120.500 -0.228 0.000 2.744 225 R HA 0.565 4.880 4.340 -0.041 0.000 0.279 225 R C -2.001 174.261 176.300 -0.064 0.000 0.977 225 R CA -0.657 55.409 56.100 -0.056 0.000 0.906 225 R CB 1.621 31.938 30.300 0.028 0.000 1.197 225 R HN 0.179 nan 8.270 nan 0.000 0.463 226 Y N 1.521 122.018 120.300 0.327 0.000 2.534 226 Y HA 0.457 4.984 4.550 -0.038 0.000 0.345 226 Y C -0.275 175.818 175.900 0.322 0.000 1.031 226 Y CA -0.823 57.461 58.100 0.307 0.000 1.022 226 Y CB 2.502 41.069 38.460 0.179 0.000 1.292 226 Y HN 0.244 nan 8.280 nan 0.000 0.459 227 M N 3.192 123.094 119.600 0.503 0.000 2.259 227 M HA 0.657 5.113 4.480 -0.041 0.000 0.304 227 M C -2.028 174.450 176.300 0.298 0.000 1.019 227 M CA -0.872 54.666 55.300 0.398 0.000 0.922 227 M CB 1.441 34.322 32.600 0.468 0.000 1.600 227 M HN 0.510 nan 8.290 nan 0.000 0.433 228 V N 4.234 124.251 119.914 0.172 0.000 2.448 228 V HA 0.479 4.575 4.120 -0.041 0.000 0.295 228 V C -0.749 175.281 176.094 -0.106 0.000 1.025 228 V CA -0.768 61.561 62.300 0.048 0.000 0.859 228 V CB 1.904 33.782 31.823 0.092 0.000 0.988 228 V HN 0.853 nan 8.190 nan 0.000 0.431 229 N N 3.059 121.505 118.700 -0.422 0.000 2.346 229 N HA 0.515 5.231 4.740 -0.041 0.000 0.289 229 N C -0.115 175.207 175.510 -0.314 0.000 1.027 229 N CA -0.722 52.042 53.050 -0.476 0.000 0.864 229 N CB 1.156 39.117 38.487 -0.877 0.000 1.370 229 N HN 0.553 nan 8.380 nan 0.000 0.481 230 R N 1.020 121.452 120.500 -0.114 0.000 3.264 230 R HA -0.121 4.195 4.340 -0.041 0.000 0.251 230 R C -0.846 175.490 176.300 0.060 0.000 0.971 230 R CA 0.258 56.348 56.100 -0.016 0.000 0.658 230 R CB -1.863 28.432 30.300 -0.008 0.000 1.095 230 R HN 0.284 nan 8.270 nan 0.000 0.443 231 V N 1.883 121.843 119.914 0.077 0.000 2.493 231 V HA -0.125 3.971 4.120 -0.041 0.000 0.292 231 V C 1.719 177.854 176.094 0.069 0.000 1.016 231 V CA 0.688 63.053 62.300 0.108 0.000 1.097 231 V CB 1.259 33.118 31.823 0.060 0.000 0.947 231 V HN 0.445 nan 8.190 nan 0.000 0.479 232 Q N 2.988 122.837 119.800 0.082 0.000 2.061 232 Q HA 0.045 4.360 4.340 -0.041 0.000 0.195 232 Q C 0.175 176.202 176.000 0.044 0.000 0.967 232 Q CA 1.038 56.881 55.803 0.066 0.000 0.829 232 Q CB 0.217 29.007 28.738 0.086 0.000 0.900 232 Q HN 0.990 nan 8.270 nan 0.000 0.450 233 D N -2.350 118.069 120.400 0.032 0.000 2.837 233 D HA 0.058 4.673 4.640 -0.041 0.000 0.294 233 D C 0.458 176.777 176.300 0.032 0.000 1.158 233 D CA -0.682 53.343 54.000 0.042 0.000 1.073 233 D CB -0.013 40.821 40.800 0.056 0.000 1.419 233 D HN -0.032 nan 8.370 nan 0.000 0.584 234 H N -0.498 118.562 119.070 -0.017 0.000 2.251 234 H HA -0.161 4.365 4.556 -0.051 0.000 0.294 234 H C 2.059 177.371 175.328 -0.027 0.000 1.078 234 H CA 2.911 58.949 56.048 -0.017 0.000 1.246 234 H CB -0.301 29.455 29.762 -0.009 0.000 1.358 234 H HN 0.393 nan 8.280 nan 0.000 0.488 235 I N 0.484 121.140 120.570 0.144 0.000 2.185 235 I HA -0.356 3.789 4.170 -0.041 0.000 0.246 235 I C 2.106 178.157 176.117 -0.111 0.000 1.088 235 I CA 1.912 63.242 61.300 0.050 0.000 1.347 235 I CB -0.422 37.606 38.000 0.047 0.000 1.041 235 I HN 0.486 nan 8.210 nan 0.000 0.415 236 Q N -0.380 119.315 119.800 -0.175 0.000 2.083 236 Q HA -0.164 4.151 4.340 -0.041 0.000 0.198 236 Q C 2.449 178.286 176.000 -0.272 0.000 0.969 236 Q CA 1.672 57.245 55.803 -0.385 0.000 0.838 236 Q CB -0.215 28.333 28.738 -0.316 0.000 0.900 236 Q HN 0.684 nan 8.270 nan 0.000 0.436 237 S N 0.308 115.909 115.700 -0.165 0.000 2.383 237 S HA -0.163 4.282 4.470 -0.041 0.000 0.229 237 S C 1.866 176.400 174.600 -0.109 0.000 1.030 237 S CA 0.816 58.938 58.200 -0.130 0.000 1.002 237 S CB 0.039 63.145 63.200 -0.157 0.000 0.829 237 S HN 0.194 nan 8.310 nan 0.000 0.467 238 R N 1.001 121.414 120.500 -0.145 0.000 2.062 238 R HA 0.027 4.343 4.340 -0.041 0.000 0.231 238 R C 2.587 178.922 176.300 0.060 0.000 1.136 238 R CA 1.943 58.029 56.100 -0.022 0.000 0.948 238 R CB -2.089 28.210 30.300 -0.001 0.000 0.845 238 R HN 0.491 nan 8.270 nan 0.000 0.430 239 T N 1.535 116.070 114.554 -0.031 0.000 2.720 239 T HA -0.088 4.238 4.350 -0.041 0.000 0.268 239 T C 2.074 176.799 174.700 0.041 0.000 1.037 239 T CA 1.461 63.552 62.100 -0.015 0.000 1.144 239 T CB -0.278 68.484 68.868 -0.176 0.000 0.864 239 T HN -0.046 nan 8.240 nan 0.000 0.444 240 V N 0.511 120.421 119.914 -0.007 0.000 2.237 240 V HA -0.175 3.921 4.120 -0.041 0.000 0.245 240 V C 2.032 178.152 176.094 0.043 0.000 1.046 240 V CA 1.720 64.051 62.300 0.051 0.000 1.007 240 V CB -0.784 31.074 31.823 0.059 0.000 0.638 240 V HN 0.433 nan 8.190 nan 0.000 0.445 241 Y N 0.184 120.448 120.300 -0.059 0.000 2.096 241 Y HA -0.377 4.142 4.550 -0.052 0.000 0.278 241 Y C 2.466 178.327 175.900 -0.065 0.000 1.192 241 Y CA 2.053 60.115 58.100 -0.064 0.000 1.143 241 Y CB -0.972 37.464 38.460 -0.041 0.000 0.963 241 Y HN 0.396 nan 8.280 nan 0.000 0.505 242 Y N 0.059 120.200 120.300 -0.264 0.000 2.097 242 Y HA -0.299 4.223 4.550 -0.047 0.000 0.282 242 Y C 2.370 178.079 175.900 -0.319 0.000 1.152 242 Y CA 2.266 60.099 58.100 -0.445 0.000 1.136 242 Y CB -0.803 37.325 38.460 -0.553 0.000 0.975 242 Y HN 0.175 nan 8.280 nan 0.000 0.498 243 L N -0.395 120.746 121.223 -0.136 0.000 2.042 243 L HA -0.282 4.034 4.340 -0.041 0.000 0.210 243 L C 2.231 178.944 176.870 -0.261 0.000 1.076 243 L CA 1.697 56.445 54.840 -0.154 0.000 0.749 243 L CB -0.511 41.564 42.059 0.026 0.000 0.893 243 L HN 0.330 nan 8.230 nan 0.000 0.432 244 M N -0.699 118.662 119.600 -0.399 0.000 2.691 244 M HA -0.029 4.427 4.480 -0.041 0.000 0.227 244 M C 0.680 176.838 176.300 -0.237 0.000 1.120 244 M CA 0.618 55.596 55.300 -0.537 0.000 1.034 244 M CB -0.083 32.163 32.600 -0.590 0.000 1.675 244 M HN 0.243 nan 8.290 nan 0.000 0.514 245 N N 0.427 118.944 118.700 -0.305 0.000 2.118 245 N HA 0.248 4.963 4.740 -0.041 0.000 0.226 245 N C -0.011 175.366 175.510 -0.222 0.000 1.305 245 N CA 0.097 52.988 53.050 -0.265 0.000 0.890 245 N CB 1.503 39.716 38.487 -0.457 0.000 1.118 245 N HN 0.369 nan 8.380 nan 0.000 0.511 246 I N -1.029 119.374 120.570 -0.278 0.000 2.924 246 I HA 0.576 4.721 4.170 -0.041 0.000 0.316 246 I C -0.053 176.039 176.117 -0.042 0.000 1.014 246 I CA -0.711 60.428 61.300 -0.268 0.000 1.106 246 I CB 1.513 39.244 38.000 -0.447 0.000 1.311 246 I HN -0.056 nan 8.210 nan 0.000 0.502 247 H N 0.823 119.906 119.070 0.020 0.000 2.928 247 H HA 0.633 5.164 4.556 -0.042 0.000 0.285 247 H C -0.766 174.599 175.328 0.061 0.000 1.438 247 H CA -0.516 55.560 56.048 0.046 0.000 1.176 247 H CB 1.257 31.038 29.762 0.031 0.000 1.864 247 H HN 0.417 nan 8.280 nan 0.000 0.567 248 V N -2.654 117.394 119.914 0.223 0.000 2.991 248 V HA 0.381 4.477 4.120 -0.041 0.000 0.355 248 V C -0.157 176.022 176.094 0.141 0.000 1.384 248 V CA -0.107 62.241 62.300 0.079 0.000 1.171 248 V CB -0.214 31.535 31.823 -0.124 0.000 1.190 248 V HN 0.716 nan 8.190 nan 0.000 0.540 249 T N 4.814 119.594 114.554 0.376 0.000 2.779 249 T HA 0.374 4.699 4.350 -0.041 0.000 0.296 249 T C -2.370 172.417 174.700 0.146 0.000 0.938 249 T CA -0.366 61.830 62.100 0.160 0.000 1.119 249 T CB 0.983 69.852 68.868 0.001 0.000 0.891 249 T HN 0.380 nan 8.240 nan 0.000 0.526 250 P HA 0.299 nan 4.420 nan 0.000 0.265 250 P C -0.328 176.992 177.300 0.033 0.000 1.193 250 P CA -0.202 62.914 63.100 0.026 0.000 0.765 250 P CB 0.534 32.229 31.700 -0.009 0.000 0.823 251 R N 0.495 121.009 120.500 0.022 0.000 2.764 251 R HA 0.798 5.114 4.340 -0.041 0.000 0.276 251 R C -1.325 174.941 176.300 -0.056 0.000 1.021 251 R CA -0.813 55.292 56.100 0.008 0.000 0.870 251 R CB 0.032 30.366 30.300 0.058 0.000 1.293 251 R HN 0.156 nan 8.270 nan 0.000 0.469 252 S N -0.507 115.130 115.700 -0.105 0.000 2.542 252 S HA 0.709 5.154 4.470 -0.041 0.000 0.293 252 S C -0.832 173.571 174.600 -0.328 0.000 1.089 252 S CA -0.761 57.269 58.200 -0.283 0.000 0.961 252 S CB 1.100 64.033 63.200 -0.445 0.000 1.062 252 S HN 0.421 nan 8.310 nan 0.000 0.483 253 I N 2.681 122.997 120.570 -0.424 0.000 2.410 253 I HA 0.361 4.507 4.170 -0.041 0.000 0.286 253 I C -1.487 174.428 176.117 -0.337 0.000 1.009 253 I CA -0.514 60.599 61.300 -0.311 0.000 1.111 253 I CB 1.041 38.796 38.000 -0.408 0.000 1.262 253 I HN 0.567 nan 8.210 nan 0.000 0.443 254 Y N 6.603 126.900 120.300 -0.004 0.000 2.335 254 Y HA 0.602 5.127 4.550 -0.043 0.000 0.339 254 Y C -0.228 175.705 175.900 0.055 0.000 0.987 254 Y CA -0.647 57.480 58.100 0.045 0.000 1.140 254 Y CB 1.098 39.614 38.460 0.092 0.000 1.173 254 Y HN 0.297 nan 8.280 nan 0.000 0.486 255 L N 4.967 126.304 121.223 0.190 0.000 2.346 255 L HA 0.794 5.109 4.340 -0.041 0.000 0.276 255 L C -0.487 176.472 176.870 0.148 0.000 1.006 255 L CA -0.783 54.155 54.840 0.164 0.000 0.817 255 L CB 1.503 43.650 42.059 0.147 0.000 1.272 255 L HN 0.864 nan 8.230 nan 0.000 0.421 256 C N 1.021 120.399 119.300 0.131 0.000 3.312 256 C HA 0.635 5.070 4.460 -0.041 0.000 0.332 256 C C -0.501 174.517 174.990 0.048 0.000 1.340 256 C CA -1.162 57.916 59.018 0.100 0.000 1.265 256 C CB 2.112 29.948 27.740 0.161 0.000 1.563 256 C HN 0.926 nan 8.230 nan 0.000 0.471 257 R N 0.314 120.787 120.500 -0.046 0.000 2.553 257 R HA 0.595 4.910 4.340 -0.041 0.000 0.263 257 R C 0.083 176.252 176.300 -0.219 0.000 1.066 257 R CA -0.332 55.646 56.100 -0.204 0.000 1.135 257 R CB 0.613 30.674 30.300 -0.399 0.000 1.148 257 R HN 0.957 nan 8.270 nan 0.000 0.558 258 H N -1.247 117.801 119.070 -0.037 0.000 2.801 258 H HA 0.263 4.793 4.556 -0.042 0.000 0.377 258 H C 0.628 176.030 175.328 0.124 0.000 1.304 258 H CA -0.325 55.742 56.048 0.032 0.000 1.451 258 H CB 0.022 29.764 29.762 -0.034 0.000 1.474 258 H HN 0.666 nan 8.280 nan 0.000 0.620 259 G N -0.434 108.534 108.800 0.279 0.000 2.636 259 G HA2 0.033 3.969 3.960 -0.041 0.000 0.246 259 G HA3 0.033 3.969 3.960 -0.041 0.000 0.246 259 G C -0.430 174.663 174.900 0.323 0.000 1.216 259 G CA -0.585 44.726 45.100 0.351 0.000 0.854 259 G HN 0.900 nan 8.290 nan 0.000 0.572 260 E N -0.404 120.020 120.200 0.373 0.000 2.708 260 E HA 0.082 4.407 4.350 -0.041 0.000 0.260 260 E C 0.741 177.494 176.600 0.255 0.000 0.937 260 E CA 0.266 56.778 56.400 0.187 0.000 0.953 260 E CB 0.232 30.010 29.700 0.129 0.000 0.915 260 E HN 0.483 nan 8.360 nan 0.000 0.487 261 S N 3.622 119.468 115.700 0.243 0.000 2.722 261 S HA 0.210 4.655 4.470 -0.041 0.000 0.292 261 S C 0.844 175.523 174.600 0.131 0.000 1.135 261 S CA -0.845 57.459 58.200 0.173 0.000 1.003 261 S CB 1.659 64.925 63.200 0.110 0.000 1.067 261 S HN 0.592 nan 8.310 nan 0.000 0.546 262 E N 0.646 120.905 120.200 0.098 0.000 2.110 262 E HA -0.061 4.264 4.350 -0.041 0.000 0.193 262 E C 1.746 178.397 176.600 0.084 0.000 0.988 262 E CA 1.076 57.529 56.400 0.088 0.000 0.804 262 E CB -0.460 29.278 29.700 0.063 0.000 0.745 262 E HN 0.664 nan 8.360 nan 0.000 0.458 263 L N 0.534 121.793 121.223 0.061 0.000 2.313 263 L HA -0.085 4.230 4.340 -0.041 0.000 0.214 263 L C 1.950 178.855 176.870 0.058 0.000 1.119 263 L CA 0.465 55.331 54.840 0.043 0.000 0.809 263 L CB -0.262 41.802 42.059 0.010 0.000 0.933 263 L HN 0.147 nan 8.230 nan 0.000 0.449 264 N N 0.253 119.009 118.700 0.092 0.000 2.106 264 N HA -0.150 4.566 4.740 -0.041 0.000 0.188 264 N C 1.941 177.525 175.510 0.124 0.000 1.029 264 N CA 0.882 53.995 53.050 0.106 0.000 0.848 264 N CB 0.088 38.656 38.487 0.134 0.000 1.007 264 N HN 0.211 nan 8.380 nan 0.000 0.423 265 I N 0.925 121.596 120.570 0.169 0.000 2.454 265 I HA -0.196 3.949 4.170 -0.041 0.000 0.254 265 I C 1.444 177.739 176.117 0.297 0.000 1.156 265 I CA 1.084 62.549 61.300 0.276 0.000 1.433 265 I CB 0.047 38.221 38.000 0.289 0.000 1.082 265 I HN 0.128 nan 8.210 nan 0.000 0.432 266 R N 0.320 120.941 120.500 0.201 0.000 2.317 266 R HA 0.147 4.462 4.340 -0.041 0.000 0.208 266 R C 1.150 177.517 176.300 0.112 0.000 0.914 266 R CA 0.573 56.798 56.100 0.208 0.000 1.060 266 R CB 0.218 30.591 30.300 0.122 0.000 1.015 266 R HN 0.394 nan 8.270 nan 0.000 0.498 267 G N 2.033 110.847 108.800 0.022 0.000 2.221 267 G HA2 -0.332 3.604 3.960 -0.041 0.000 0.265 267 G HA3 -0.332 3.604 3.960 -0.041 0.000 0.265 267 G C -0.292 174.436 174.900 -0.287 0.000 1.041 267 G CA 0.066 45.026 45.100 -0.234 0.000 0.807 267 G HN 0.271 nan 8.290 nan 0.000 0.502 268 R N -0.147 120.259 120.500 -0.157 0.000 2.514 268 R HA 0.629 4.945 4.340 -0.041 0.000 0.301 268 R C 0.974 177.185 176.300 -0.149 0.000 0.962 268 R CA -0.784 55.211 56.100 -0.174 0.000 0.882 268 R CB 1.558 31.798 30.300 -0.100 0.000 1.143 268 R HN 0.531 nan 8.270 nan 0.000 0.452 269 I N -0.969 119.478 120.570 -0.205 0.000 2.532 269 I HA 0.618 4.764 4.170 -0.041 0.000 0.292 269 I C 0.709 176.776 176.117 -0.084 0.000 1.014 269 I CA 0.053 61.269 61.300 -0.140 0.000 1.340 269 I CB 1.058 38.953 38.000 -0.175 0.000 1.422 269 I HN 0.806 nan 8.210 nan 0.000 0.528 270 G N 3.339 112.109 108.800 -0.050 0.000 2.562 270 G HA2 0.239 4.174 3.960 -0.041 0.000 0.250 270 G HA3 0.239 4.174 3.960 -0.041 0.000 0.250 270 G C 0.365 175.228 174.900 -0.062 0.000 1.269 270 G CA 0.028 45.092 45.100 -0.059 0.000 0.919 270 G HN 2.573 nan 8.290 nan 0.000 0.574 271 G N -1.396 107.364 108.800 -0.066 0.000 2.741 271 G HA2 0.305 4.240 3.960 -0.041 0.000 0.222 271 G HA3 0.305 4.240 3.960 -0.041 0.000 0.222 271 G C -0.194 174.671 174.900 -0.058 0.000 1.364 271 G CA 0.955 46.023 45.100 -0.054 0.000 0.866 271 G HN 2.029 nan 8.290 nan 0.000 0.555 272 D N -0.103 120.273 120.400 -0.040 0.000 2.938 272 D HA 0.472 5.087 4.640 -0.041 0.000 0.369 272 D C 1.111 177.401 176.300 -0.018 0.000 1.301 272 D CA 0.646 54.626 54.000 -0.033 0.000 0.805 272 D CB -0.194 40.593 40.800 -0.022 0.000 1.161 272 D HN 0.837 nan 8.370 nan 0.000 0.474 273 S N -1.304 114.385 115.700 -0.019 0.000 2.600 273 S HA 0.691 5.136 4.470 -0.041 0.000 0.265 273 S C 0.947 175.551 174.600 0.007 0.000 1.325 273 S CA -0.300 57.901 58.200 0.000 0.000 1.002 273 S CB 1.621 64.827 63.200 0.010 0.000 0.921 273 S HN 0.147 nan 8.310 nan 0.000 0.554 274 G N -0.104 108.713 108.800 0.028 0.000 2.537 274 G HA2 0.539 4.474 3.960 -0.041 0.000 0.297 274 G HA3 0.539 4.474 3.960 -0.041 0.000 0.297 274 G C -0.396 174.546 174.900 0.069 0.000 1.310 274 G CA -1.305 43.820 45.100 0.042 0.000 1.027 274 G HN 0.784 nan 8.290 nan 0.000 0.505 275 L N 0.648 121.924 121.223 0.090 0.000 2.439 275 L HA 0.257 4.573 4.340 -0.041 0.000 0.269 275 L C 1.390 178.332 176.870 0.120 0.000 1.179 275 L CA -0.475 54.443 54.840 0.130 0.000 0.828 275 L CB 1.088 43.230 42.059 0.138 0.000 1.106 275 L HN 0.692 nan 8.230 nan 0.000 0.467 276 S N 1.117 116.905 115.700 0.145 0.000 2.652 276 S HA 0.236 4.682 4.470 -0.041 0.000 0.267 276 S C 1.168 175.841 174.600 0.121 0.000 1.201 276 S CA -0.563 57.712 58.200 0.125 0.000 0.996 276 S CB 1.134 64.422 63.200 0.147 0.000 1.054 276 S HN 0.353 nan 8.310 nan 0.000 0.561 277 V N 0.792 120.765 119.914 0.100 0.000 2.358 277 V HA -0.133 3.962 4.120 -0.041 0.000 0.246 277 V C 2.741 178.901 176.094 0.109 0.000 1.047 277 V CA 1.630 63.983 62.300 0.088 0.000 1.035 277 V CB -1.399 30.462 31.823 0.062 0.000 0.658 277 V HN 0.753 nan 8.190 nan 0.000 0.452 278 R N 1.164 121.748 120.500 0.140 0.000 2.092 278 R HA -0.041 4.274 4.340 -0.041 0.000 0.231 278 R C 2.575 178.977 176.300 0.170 0.000 1.119 278 R CA 1.440 57.643 56.100 0.172 0.000 0.970 278 R CB -0.916 29.544 30.300 0.266 0.000 0.864 278 R HN 0.591 nan 8.270 nan 0.000 0.440 279 G N 1.720 110.665 108.800 0.242 0.000 2.418 279 G HA2 -0.274 3.662 3.960 -0.041 0.000 0.217 279 G HA3 -0.274 3.662 3.960 -0.041 0.000 0.217 279 G C 1.357 176.367 174.900 0.184 0.000 1.158 279 G CA 0.609 45.880 45.100 0.285 0.000 0.771 279 G HN 0.223 nan 8.290 nan 0.000 0.545 280 K N -0.246 120.242 120.400 0.148 0.000 2.148 280 K HA 0.003 4.298 4.320 -0.041 0.000 0.204 280 K C 2.521 179.220 176.600 0.166 0.000 1.050 280 K CA 1.001 57.374 56.287 0.143 0.000 0.942 280 K CB -0.086 32.499 32.500 0.142 0.000 0.724 280 K HN 0.376 nan 8.250 nan 0.000 0.446 281 Q N -0.579 119.289 119.800 0.113 0.000 2.083 281 Q HA -0.185 4.130 4.340 -0.041 0.000 0.198 281 Q C 1.898 177.918 176.000 0.033 0.000 0.969 281 Q CA 1.337 57.192 55.803 0.087 0.000 0.838 281 Q CB -0.072 28.692 28.738 0.043 0.000 0.900 281 Q HN 0.409 nan 8.270 nan 0.000 0.436 282 Y N 0.540 120.705 120.300 -0.224 0.000 2.181 282 Y HA -0.203 4.322 4.550 -0.043 0.000 0.288 282 Y C 1.998 177.787 175.900 -0.186 0.000 1.146 282 Y CA 1.510 59.403 58.100 -0.346 0.000 1.164 282 Y CB -0.597 37.390 38.460 -0.788 0.000 0.982 282 Y HN 0.179 nan 8.280 nan 0.000 0.515 283 A N -0.215 122.461 122.820 -0.239 0.000 1.958 283 A HA -0.282 4.013 4.320 -0.041 0.000 0.221 283 A C 1.976 179.237 177.584 -0.539 0.000 1.178 283 A CA 2.227 54.012 52.037 -0.420 0.000 0.642 283 A CB -1.503 17.309 19.000 -0.315 0.000 0.816 283 A HN 0.709 nan 8.150 nan 0.000 0.453 284 Y N -1.001 119.172 120.300 -0.212 0.000 2.475 284 Y HA 0.192 4.718 4.550 -0.039 0.000 0.289 284 Y C 2.733 178.521 175.900 -0.186 0.000 1.121 284 Y CA 0.501 58.503 58.100 -0.164 0.000 1.257 284 Y CB -0.125 38.274 38.460 -0.101 0.000 1.026 284 Y HN 0.334 nan 8.280 nan 0.000 0.555 285 A N -0.156 122.589 122.820 -0.126 0.000 1.929 285 A HA -0.131 4.164 4.320 -0.041 0.000 0.216 285 A C 2.069 179.533 177.584 -0.200 0.000 1.176 285 A CA 1.259 53.214 52.037 -0.138 0.000 0.628 285 A CB -0.833 18.076 19.000 -0.152 0.000 0.816 285 A HN 0.431 nan 8.150 nan 0.000 0.444 286 L N -0.035 120.917 121.223 -0.451 0.000 1.994 286 L HA -0.049 4.267 4.340 -0.041 0.000 0.208 286 L C 2.646 179.407 176.870 -0.182 0.000 1.071 286 L CA 2.368 56.950 54.840 -0.429 0.000 0.745 286 L CB -0.825 40.766 42.059 -0.781 0.000 0.892 286 L HN 0.308 nan 8.230 nan 0.000 0.431 287 A N -0.347 122.341 122.820 -0.221 0.000 1.940 287 A HA -0.291 4.004 4.320 -0.041 0.000 0.219 287 A C 2.204 179.743 177.584 -0.075 0.000 1.176 287 A CA 1.971 53.922 52.037 -0.144 0.000 0.631 287 A CB -1.082 17.830 19.000 -0.147 0.000 0.814 287 A HN 0.663 nan 8.150 nan 0.000 0.446 288 N N -0.830 117.847 118.700 -0.039 0.000 2.084 288 N HA -0.166 4.549 4.740 -0.041 0.000 0.190 288 N C 1.439 176.942 175.510 -0.011 0.000 1.030 288 N CA 1.849 54.891 53.050 -0.014 0.000 0.849 288 N CB -0.542 37.948 38.487 0.005 0.000 1.012 288 N HN 0.441 nan 8.380 nan 0.000 0.423 289 F N 1.126 120.993 119.950 -0.138 0.000 2.075 289 F HA -0.084 4.418 4.527 -0.042 0.000 0.297 289 F C 2.134 177.834 175.800 -0.166 0.000 1.113 289 F CA 1.113 59.033 58.000 -0.134 0.000 1.218 289 F CB -0.400 38.514 39.000 -0.143 0.000 0.984 289 F HN -0.029 nan 8.300 nan 0.000 0.472 290 I N 0.902 121.352 120.570 -0.199 0.000 2.151 290 I HA -0.349 3.796 4.170 -0.041 0.000 0.243 290 I C 2.367 178.288 176.117 -0.326 0.000 1.080 290 I CA 1.706 62.791 61.300 -0.357 0.000 1.339 290 I CB -1.571 36.297 38.000 -0.220 0.000 1.039 290 I HN 0.395 nan 8.210 nan 0.000 0.409 291 Q N 0.019 119.694 119.800 -0.208 0.000 2.124 291 Q HA -0.186 4.129 4.340 -0.041 0.000 0.202 291 Q C 2.272 178.162 176.000 -0.184 0.000 0.977 291 Q CA 2.014 57.721 55.803 -0.161 0.000 0.850 291 Q CB -0.270 28.407 28.738 -0.101 0.000 0.901 291 Q HN 0.600 nan 8.270 nan 0.000 0.429 292 S N 0.265 115.828 115.700 -0.229 0.000 2.447 292 S HA -0.130 4.315 4.470 -0.041 0.000 0.233 292 S C 1.785 176.221 174.600 -0.273 0.000 1.006 292 S CA 0.669 58.738 58.200 -0.219 0.000 0.957 292 S CB 0.020 63.098 63.200 -0.203 0.000 0.773 292 S HN 0.260 nan 8.310 nan 0.000 0.507 293 Q N 0.740 120.301 119.800 -0.399 0.000 2.378 293 Q HA 0.133 4.448 4.340 -0.041 0.000 0.205 293 Q C 1.390 177.289 176.000 -0.168 0.000 0.954 293 Q CA 0.673 56.281 55.803 -0.324 0.000 0.901 293 Q CB -0.698 27.778 28.738 -0.437 0.000 0.981 293 Q HN 0.826 nan 8.270 nan 0.000 0.483 294 G N 2.293 110.999 108.800 -0.155 0.000 2.371 294 G HA2 -0.267 3.669 3.960 -0.041 0.000 0.299 294 G HA3 -0.267 3.669 3.960 -0.041 0.000 0.299 294 G C -0.062 174.797 174.900 -0.067 0.000 1.014 294 G CA 0.087 45.129 45.100 -0.096 0.000 1.097 294 G HN 0.291 nan 8.290 nan 0.000 0.512 295 I N 1.143 121.669 120.570 -0.073 0.000 2.474 295 I HA 0.317 4.462 4.170 -0.041 0.000 0.287 295 I C 1.284 177.386 176.117 -0.026 0.000 1.048 295 I CA 0.072 61.357 61.300 -0.026 0.000 1.383 295 I CB 1.341 39.329 38.000 -0.019 0.000 1.412 295 I HN 0.440 nan 8.210 nan 0.000 0.531 296 S N 4.019 119.713 115.700 -0.010 0.000 2.565 296 S HA 0.216 4.661 4.470 -0.041 0.000 0.274 296 S C 0.396 174.987 174.600 -0.014 0.000 1.309 296 S CA -0.512 57.678 58.200 -0.016 0.000 1.043 296 S CB 1.049 64.240 63.200 -0.014 0.000 0.939 296 S HN 0.863 nan 8.310 nan 0.000 0.504 297 S N 1.861 117.548 115.700 -0.021 0.000 3.995 297 S HA -0.221 4.224 4.470 -0.041 0.000 0.195 297 S C -0.322 174.264 174.600 -0.024 0.000 0.580 297 S CA 0.093 58.278 58.200 -0.024 0.000 1.355 297 S CB -1.760 61.427 63.200 -0.021 0.000 1.717 297 S HN 1.285 nan 8.310 nan 0.000 0.343 298 L N 2.024 123.227 121.223 -0.033 0.000 2.292 298 L HA 0.666 4.981 4.340 -0.041 0.000 0.284 298 L C 0.138 176.963 176.870 -0.075 0.000 1.065 298 L CA -0.179 54.639 54.840 -0.036 0.000 0.806 298 L CB 1.043 43.075 42.059 -0.044 0.000 1.175 298 L HN 0.517 nan 8.230 nan 0.000 0.431 299 K N 3.813 124.143 120.400 -0.117 0.000 2.138 299 K HA 0.553 4.849 4.320 -0.041 0.000 0.263 299 K C -1.567 174.829 176.600 -0.339 0.000 0.965 299 K CA -0.496 55.645 56.287 -0.243 0.000 0.868 299 K CB 1.666 33.973 32.500 -0.321 0.000 1.083 299 K HN 0.498 nan 8.250 nan 0.000 0.443 300 V N 5.441 125.148 119.914 -0.345 0.000 2.487 300 V HA 0.495 4.591 4.120 -0.041 0.000 0.298 300 V C -0.678 175.267 176.094 -0.249 0.000 1.028 300 V CA -0.773 61.383 62.300 -0.241 0.000 0.860 300 V CB 1.164 32.958 31.823 -0.047 0.000 0.991 300 V HN 0.577 nan 8.190 nan 0.000 0.427 301 F N 2.699 122.676 119.950 0.045 0.000 2.495 301 F HA 0.753 5.270 4.527 -0.016 0.000 0.327 301 F C 0.605 176.410 175.800 0.010 0.000 1.103 301 F CA -0.641 57.349 58.000 -0.017 0.000 0.949 301 F CB 2.553 41.605 39.000 0.087 0.000 1.142 301 F HN 0.577 nan 8.300 nan 0.000 0.457 302 T N -1.558 113.116 114.554 0.199 0.000 2.831 302 T HA 0.657 4.983 4.350 -0.041 0.000 0.287 302 T C -0.181 174.622 174.700 0.172 0.000 1.070 302 T CA -0.764 61.410 62.100 0.124 0.000 1.010 302 T CB 1.470 70.345 68.868 0.012 0.000 1.264 302 T HN 0.591 nan 8.240 nan 0.000 0.532 303 S N -0.060 115.754 115.700 0.190 0.000 2.623 303 S HA 0.478 4.924 4.470 -0.041 0.000 0.278 303 S C 0.772 175.482 174.600 0.183 0.000 1.148 303 S CA -1.157 57.186 58.200 0.238 0.000 1.028 303 S CB 0.664 64.092 63.200 0.380 0.000 1.145 303 S HN 0.732 nan 8.310 nan 0.000 0.523 304 R N -0.800 119.794 120.500 0.157 0.000 2.334 304 R HA 0.304 4.620 4.340 -0.041 0.000 0.216 304 R C -0.179 176.180 176.300 0.099 0.000 0.905 304 R CA 0.037 56.208 56.100 0.118 0.000 1.064 304 R CB -0.257 30.099 30.300 0.093 0.000 1.046 304 R HN 0.551 nan 8.270 nan 0.000 0.508 305 M N 1.103 120.776 119.600 0.121 0.000 2.211 305 M HA 0.069 4.525 4.480 -0.041 0.000 0.356 305 M C 1.661 178.014 176.300 0.088 0.000 1.216 305 M CA 0.152 55.508 55.300 0.093 0.000 1.134 305 M CB 1.247 33.908 32.600 0.102 0.000 1.564 305 M HN -0.168 nan 8.290 nan 0.000 0.463 306 K N 3.169 123.601 120.400 0.052 0.000 2.077 306 K HA -0.242 4.053 4.320 -0.041 0.000 0.213 306 K C 1.784 178.405 176.600 0.035 0.000 1.051 306 K CA 2.191 58.504 56.287 0.042 0.000 0.929 306 K CB -0.030 32.489 32.500 0.030 0.000 0.715 306 K HN 0.735 nan 8.250 nan 0.000 0.451 307 R N -0.050 120.459 120.500 0.016 0.000 2.096 307 R HA -0.102 4.214 4.340 -0.041 0.000 0.235 307 R C 2.243 178.582 176.300 0.066 0.000 1.127 307 R CA 1.916 58.024 56.100 0.012 0.000 0.968 307 R CB -1.155 29.048 30.300 -0.161 0.000 0.861 307 R HN 0.281 nan 8.270 nan 0.000 0.440 308 T N -0.382 114.198 114.554 0.043 0.000 2.851 308 T HA 0.031 4.356 4.350 -0.041 0.000 0.262 308 T C 2.152 176.811 174.700 -0.069 0.000 1.043 308 T CA 0.827 62.934 62.100 0.012 0.000 1.140 308 T CB -0.338 68.524 68.868 -0.010 0.000 0.872 308 T HN 0.187 nan 8.240 nan 0.000 0.446 309 I N 1.571 122.116 120.570 -0.041 0.000 2.163 309 I HA -0.225 3.921 4.170 -0.041 0.000 0.243 309 I C 3.139 179.176 176.117 -0.134 0.000 1.085 309 I CA 1.658 62.898 61.300 -0.099 0.000 1.347 309 I CB -0.476 37.555 38.000 0.052 0.000 1.044 309 I HN 0.312 nan 8.210 nan 0.000 0.408 310 Q N -0.004 119.771 119.800 -0.042 0.000 2.096 310 Q HA -0.211 4.104 4.340 -0.041 0.000 0.204 310 Q C 2.223 178.168 176.000 -0.091 0.000 0.982 310 Q CA 2.280 58.065 55.803 -0.031 0.000 0.850 310 Q CB -0.343 28.406 28.738 0.019 0.000 0.901 310 Q HN 0.517 nan 8.270 nan 0.000 0.422 311 T N 0.783 115.286 114.554 -0.084 0.000 2.788 311 T HA -0.151 4.174 4.350 -0.041 0.000 0.268 311 T C 1.884 176.434 174.700 -0.249 0.000 1.044 311 T CA 1.157 63.183 62.100 -0.123 0.000 1.139 311 T CB -0.265 68.594 68.868 -0.015 0.000 0.867 311 T HN 0.405 nan 8.240 nan 0.000 0.454 312 A N 1.894 124.508 122.820 -0.344 0.000 1.933 312 A HA -0.127 4.169 4.320 -0.041 0.000 0.218 312 A C 2.276 179.635 177.584 -0.374 0.000 1.175 312 A CA 1.199 52.913 52.037 -0.538 0.000 0.628 312 A CB -0.387 17.850 19.000 -1.272 0.000 0.814 312 A HN 0.404 nan 8.150 nan 0.000 0.444 313 E N 0.142 120.191 120.200 -0.252 0.000 2.171 313 E HA -0.211 4.115 4.350 -0.041 0.000 0.197 313 E C 2.177 178.701 176.600 -0.126 0.000 0.997 313 E CA 1.193 57.558 56.400 -0.058 0.000 0.810 313 E CB -0.525 29.172 29.700 -0.005 0.000 0.738 313 E HN 0.626 nan 8.360 nan 0.000 0.467 314 A N 1.007 123.638 122.820 -0.314 0.000 2.070 314 A HA -0.111 4.185 4.320 -0.041 0.000 0.220 314 A C 2.244 179.603 177.584 -0.375 0.000 1.159 314 A CA 0.831 52.488 52.037 -0.633 0.000 0.656 314 A CB -0.517 17.841 19.000 -1.070 0.000 0.800 314 A HN 0.164 nan 8.150 nan 0.000 0.453 315 L N -1.504 119.584 121.223 -0.224 0.000 2.341 315 L HA 0.158 4.473 4.340 -0.041 0.000 0.214 315 L C 1.778 178.619 176.870 -0.048 0.000 1.115 315 L CA 0.566 55.327 54.840 -0.132 0.000 0.820 315 L CB -0.425 41.562 42.059 -0.121 0.000 0.944 315 L HN 0.520 nan 8.230 nan 0.000 0.452 316 G N 1.092 109.887 108.800 -0.009 0.000 2.198 316 G HA2 -0.229 3.707 3.960 -0.041 0.000 0.260 316 G HA3 -0.229 3.707 3.960 -0.041 0.000 0.260 316 G C 0.108 175.021 174.900 0.022 0.000 1.025 316 G CA 0.373 45.487 45.100 0.023 0.000 0.769 316 G HN 0.324 nan 8.290 nan 0.000 0.507 317 V N -3.817 116.121 119.914 0.039 0.000 2.962 317 V HA 0.922 5.017 4.120 -0.041 0.000 0.313 317 V C -2.095 174.037 176.094 0.064 0.000 1.099 317 V CA -2.694 59.623 62.300 0.027 0.000 0.971 317 V CB 1.793 33.617 31.823 0.001 0.000 1.028 317 V HN 0.078 nan 8.190 nan 0.000 0.430 318 P HA 0.464 nan 4.420 nan 0.000 0.272 318 P C -1.431 175.866 177.300 -0.004 0.000 1.223 318 P CA 0.208 63.265 63.100 -0.071 0.000 0.784 318 P CB 0.086 31.729 31.700 -0.096 0.000 0.923 319 Y N -2.391 117.870 120.300 -0.065 0.000 2.655 319 Y HA 0.699 5.222 4.550 -0.045 0.000 0.336 319 Y C -0.903 174.953 175.900 -0.073 0.000 1.154 319 Y CA -1.433 56.615 58.100 -0.087 0.000 1.055 319 Y CB 1.330 39.744 38.460 -0.076 0.000 1.295 319 Y HN 0.365 nan 8.280 nan 0.000 0.465 320 E N 1.062 121.323 120.200 0.101 0.000 2.248 320 E HA 0.360 4.686 4.350 -0.041 0.000 0.267 320 E C -1.599 174.935 176.600 -0.109 0.000 0.877 320 E CA -0.878 55.487 56.400 -0.059 0.000 0.759 320 E CB 1.749 31.395 29.700 -0.089 0.000 1.182 320 E HN 0.763 nan 8.360 nan 0.000 0.418 321 Q N 2.925 122.659 119.800 -0.110 0.000 2.243 321 Q HA 0.395 4.710 4.340 -0.041 0.000 0.252 321 Q C -1.019 174.932 176.000 -0.081 0.000 0.909 321 Q CA -0.163 55.622 55.803 -0.029 0.000 0.922 321 Q CB 1.615 30.417 28.738 0.106 0.000 1.215 321 Q HN 0.438 nan 8.270 nan 0.000 0.427 322 F N 1.351 121.371 119.950 0.117 0.000 2.499 322 F HA 0.199 4.725 4.527 -0.001 0.000 0.333 322 F C 0.897 176.727 175.800 0.049 0.000 1.138 322 F CA -0.951 57.075 58.000 0.044 0.000 0.945 322 F CB 1.596 40.578 39.000 -0.030 0.000 1.181 322 F HN 0.525 nan 8.300 nan 0.000 0.435 323 K N 2.990 123.537 120.400 0.244 0.000 2.211 323 K HA -0.148 4.147 4.320 -0.041 0.000 0.204 323 K C 1.719 178.378 176.600 0.098 0.000 1.047 323 K CA 1.817 58.183 56.287 0.133 0.000 0.935 323 K CB -0.080 32.471 32.500 0.086 0.000 0.728 323 K HN 0.665 nan 8.250 nan 0.000 0.452 324 A N -0.021 122.850 122.820 0.085 0.000 2.209 324 A HA 0.068 4.363 4.320 -0.041 0.000 0.212 324 A C 1.747 179.372 177.584 0.068 0.000 1.158 324 A CA 0.699 52.753 52.037 0.028 0.000 0.742 324 A CB -0.358 18.610 19.000 -0.053 0.000 0.790 324 A HN 0.341 nan 8.150 nan 0.000 0.472 325 L N -0.478 120.836 121.223 0.153 0.000 2.607 325 L HA 0.084 4.400 4.340 -0.041 0.000 0.228 325 L C 0.064 177.060 176.870 0.210 0.000 1.123 325 L CA -0.487 54.472 54.840 0.200 0.000 0.890 325 L CB -0.251 41.974 42.059 0.277 0.000 1.103 325 L HN 0.236 nan 8.230 nan 0.000 0.468 326 N N 1.286 120.049 118.700 0.106 0.000 2.329 326 N HA -0.084 4.631 4.740 -0.041 0.000 0.237 326 N C 0.236 175.640 175.510 -0.176 0.000 1.258 326 N CA 0.281 53.304 53.050 -0.044 0.000 0.866 326 N CB 0.278 38.731 38.487 -0.056 0.000 1.102 326 N HN 0.031 nan 8.380 nan 0.000 0.440 327 E N 0.815 120.686 120.200 -0.547 0.000 2.404 327 E HA 0.115 4.440 4.350 -0.041 0.000 0.261 327 E C 0.115 176.593 176.600 -0.203 0.000 1.074 327 E CA -0.356 55.811 56.400 -0.388 0.000 0.917 327 E CB 0.416 29.808 29.700 -0.514 0.000 0.965 327 E HN 0.454 nan 8.360 nan 0.000 0.433 328 I N 2.261 122.734 120.570 -0.163 0.000 3.058 328 I HA -0.151 3.994 4.170 -0.041 0.000 0.299 328 I C -0.022 176.018 176.117 -0.128 0.000 1.238 328 I CA 0.785 61.976 61.300 -0.181 0.000 1.423 328 I CB 0.435 38.267 38.000 -0.281 0.000 1.330 328 I HN 0.569 nan 8.210 nan 0.000 0.589 329 D N 5.748 126.084 120.400 -0.107 0.000 2.280 329 D HA 0.355 4.970 4.640 -0.041 0.000 0.236 329 D C 0.245 176.534 176.300 -0.019 0.000 1.082 329 D CA -0.344 53.615 54.000 -0.068 0.000 0.834 329 D CB 1.791 42.549 40.800 -0.070 0.000 1.100 329 D HN 0.551 nan 8.370 nan 0.000 0.486 330 A N 3.301 126.134 122.820 0.021 0.000 2.259 330 A HA 0.489 4.784 4.320 -0.041 0.000 0.208 330 A C 1.537 179.169 177.584 0.079 0.000 1.201 330 A CA 0.682 52.802 52.037 0.138 0.000 0.824 330 A CB -0.885 18.192 19.000 0.130 0.000 0.838 330 A HN 0.960 nan 8.150 nan 0.000 0.485 331 G N -0.245 108.557 108.800 0.003 0.000 2.629 331 G HA2 -0.404 3.531 3.960 -0.041 0.000 0.313 331 G HA3 -0.404 3.531 3.960 -0.041 0.000 0.313 331 G C 1.380 176.223 174.900 -0.095 0.000 1.217 331 G CA 2.007 47.083 45.100 -0.040 0.000 0.994 331 G HN 1.480 nan 8.290 nan 0.000 0.549 332 V N -2.040 117.773 119.914 -0.168 0.000 2.913 332 V HA 0.046 4.141 4.120 -0.041 0.000 0.260 332 V C 2.296 178.235 176.094 -0.258 0.000 1.098 332 V CA 2.364 64.533 62.300 -0.219 0.000 1.121 332 V CB -0.869 30.752 31.823 -0.337 0.000 0.714 332 V HN 0.995 nan 8.190 nan 0.000 0.487 333 C N 0.416 119.506 119.300 -0.350 0.000 2.693 333 C HA 0.337 4.772 4.460 -0.041 0.000 0.286 333 C C 0.901 175.777 174.990 -0.189 0.000 1.277 333 C CA -0.847 57.965 59.018 -0.343 0.000 1.705 333 C CB -1.615 25.702 27.740 -0.705 0.000 1.879 333 C HN 0.481 nan 8.230 nan 0.000 0.607 334 E N 1.645 121.770 120.200 -0.125 0.000 2.465 334 E HA -0.020 4.305 4.350 -0.041 0.000 0.260 334 E C 0.660 177.211 176.600 -0.083 0.000 0.980 334 E CA 0.781 57.131 56.400 -0.084 0.000 0.927 334 E CB 0.129 29.790 29.700 -0.065 0.000 0.934 334 E HN 0.527 nan 8.360 nan 0.000 0.459 335 E N 0.522 120.671 120.200 -0.084 0.000 3.916 335 E HA -0.251 4.074 4.350 -0.041 0.000 0.331 335 E C 0.081 176.624 176.600 -0.095 0.000 0.729 335 E CA 0.763 57.115 56.400 -0.078 0.000 1.222 335 E CB -0.632 29.036 29.700 -0.054 0.000 1.633 335 E HN 0.525 nan 8.360 nan 0.000 0.437 336 M N 0.271 119.797 119.600 -0.124 0.000 2.114 336 M HA 0.211 4.666 4.480 -0.041 0.000 0.280 336 M C 1.031 177.203 176.300 -0.213 0.000 1.209 336 M CA 0.502 55.724 55.300 -0.131 0.000 1.044 336 M CB 0.534 33.061 32.600 -0.122 0.000 1.404 336 M HN 0.080 nan 8.290 nan 0.000 0.499 337 T N -2.949 111.480 114.554 -0.209 0.000 2.952 337 T HA 0.353 4.678 4.350 -0.041 0.000 0.286 337 T C 0.529 175.062 174.700 -0.278 0.000 1.024 337 T CA -0.659 61.270 62.100 -0.286 0.000 1.029 337 T CB 0.646 69.382 68.868 -0.221 0.000 1.094 337 T HN 0.533 nan 8.240 nan 0.000 0.515 338 Y N -0.134 120.080 120.300 -0.144 0.000 2.333 338 Y HA -0.078 4.446 4.550 -0.042 0.000 0.290 338 Y C 2.784 178.512 175.900 -0.287 0.000 1.144 338 Y CA 1.453 59.444 58.100 -0.182 0.000 1.228 338 Y CB -0.093 38.385 38.460 0.030 0.000 0.985 338 Y HN 0.808 nan 8.280 nan 0.000 0.542 339 E N 0.546 120.731 120.200 -0.025 0.000 2.051 339 E HA -0.236 4.089 4.350 -0.041 0.000 0.192 339 E C 1.753 178.251 176.600 -0.169 0.000 0.991 339 E CA 1.325 57.687 56.400 -0.063 0.000 0.799 339 E CB -0.015 29.681 29.700 -0.006 0.000 0.748 339 E HN 0.553 nan 8.360 nan 0.000 0.449 340 E N 0.051 120.152 120.200 -0.166 0.000 2.204 340 E HA -0.163 4.163 4.350 -0.041 0.000 0.195 340 E C 1.976 178.453 176.600 -0.206 0.000 0.990 340 E CA 0.717 56.997 56.400 -0.200 0.000 0.821 340 E CB 0.051 29.714 29.700 -0.062 0.000 0.750 340 E HN 0.335 nan 8.360 nan 0.000 0.477 341 I N 0.405 120.826 120.570 -0.248 0.000 2.277 341 I HA -0.236 3.909 4.170 -0.041 0.000 0.243 341 I C 2.547 178.451 176.117 -0.354 0.000 1.094 341 I CA 0.728 61.863 61.300 -0.275 0.000 1.393 341 I CB -0.026 37.682 38.000 -0.487 0.000 1.078 341 I HN 0.062 nan 8.210 nan 0.000 0.417 342 Q N 1.601 121.067 119.800 -0.556 0.000 2.061 342 Q HA -0.296 4.019 4.340 -0.041 0.000 0.204 342 Q C 1.994 177.900 176.000 -0.155 0.000 0.984 342 Q CA 2.260 57.874 55.803 -0.315 0.000 0.846 342 Q CB -0.378 28.267 28.738 -0.156 0.000 0.902 342 Q HN 0.538 nan 8.270 nan 0.000 0.421 343 E N -1.251 118.803 120.200 -0.243 0.000 2.051 343 E HA -0.246 4.079 4.350 -0.041 0.000 0.192 343 E C 1.527 177.924 176.600 -0.338 0.000 0.991 343 E CA 1.508 57.722 56.400 -0.309 0.000 0.799 343 E CB -0.214 29.211 29.700 -0.459 0.000 0.748 343 E HN 0.742 nan 8.360 nan 0.000 0.449 344 H N -2.534 116.424 119.070 -0.186 0.000 2.547 344 H HA 0.077 4.609 4.556 -0.041 0.000 0.272 344 H C -0.078 174.865 175.328 -0.641 0.000 0.971 344 H CA 0.542 56.341 56.048 -0.414 0.000 1.245 344 H CB 0.475 29.934 29.762 -0.505 0.000 1.440 344 H HN 0.124 nan 8.280 nan 0.000 0.540 345 Y N -0.139 120.182 120.300 0.036 0.000 2.512 345 Y HA 0.189 4.716 4.550 -0.038 0.000 0.326 345 Y C -1.999 173.961 175.900 0.100 0.000 1.008 345 Y CA -2.003 56.133 58.100 0.060 0.000 1.139 345 Y CB 1.095 39.577 38.460 0.036 0.000 1.137 345 Y HN 0.100 nan 8.280 nan 0.000 0.630 346 P HA -0.173 nan 4.420 nan 0.000 0.217 346 P C 0.868 178.308 177.300 0.233 0.000 1.150 346 P CA 1.644 64.870 63.100 0.209 0.000 0.832 346 P CB 0.602 32.370 31.700 0.114 0.000 0.787 347 E N 0.073 120.390 120.200 0.195 0.000 2.072 347 E HA -0.155 4.170 4.350 -0.041 0.000 0.190 347 E C 1.991 178.690 176.600 0.166 0.000 0.982 347 E CA 0.985 57.478 56.400 0.155 0.000 0.803 347 E CB -0.245 29.541 29.700 0.143 0.000 0.755 347 E HN 0.262 nan 8.360 nan 0.000 0.453 348 E N 0.951 121.322 120.200 0.284 0.000 2.023 348 E HA -0.169 4.157 4.350 -0.041 0.000 0.196 348 E C 1.698 178.454 176.600 0.260 0.000 1.003 348 E CA 0.880 57.488 56.400 0.348 0.000 0.809 348 E CB -0.590 29.416 29.700 0.511 0.000 0.755 348 E HN 0.222 nan 8.360 nan 0.000 0.449 349 F N 0.666 120.748 119.950 0.220 0.000 2.085 349 F HA -0.368 4.133 4.527 -0.043 0.000 0.299 349 F C 2.153 177.963 175.800 0.016 0.000 1.096 349 F CA 1.412 59.527 58.000 0.191 0.000 1.227 349 F CB -0.081 39.027 39.000 0.180 0.000 0.983 349 F HN 0.107 nan 8.300 nan 0.000 0.482 350 A N 0.084 122.903 122.820 -0.001 0.000 1.897 350 A HA -0.101 4.194 4.320 -0.041 0.000 0.215 350 A C 2.094 179.535 177.584 -0.239 0.000 1.181 350 A CA 1.375 53.320 52.037 -0.153 0.000 0.620 350 A CB -0.974 17.990 19.000 -0.060 0.000 0.821 350 A HN 0.475 nan 8.150 nan 0.000 0.443 351 L N -1.088 119.942 121.223 -0.323 0.000 2.083 351 L HA -0.158 4.158 4.340 -0.041 0.000 0.209 351 L C 2.754 179.150 176.870 -0.790 0.000 1.083 351 L CA 1.705 56.213 54.840 -0.554 0.000 0.752 351 L CB -0.432 41.176 42.059 -0.751 0.000 0.899 351 L HN 0.447 nan 8.230 nan 0.000 0.433 352 R N 0.270 120.247 120.500 -0.872 0.000 2.096 352 R HA -0.176 4.139 4.340 -0.041 0.000 0.235 352 R C 1.729 177.862 176.300 -0.277 0.000 1.127 352 R CA 1.707 57.494 56.100 -0.523 0.000 0.968 352 R CB -0.077 30.047 30.300 -0.294 0.000 0.861 352 R HN 0.259 nan 8.270 nan 0.000 0.440 353 D N 0.183 120.414 120.400 -0.282 0.000 2.264 353 D HA -0.124 4.491 4.640 -0.041 0.000 0.208 353 D C 1.651 177.878 176.300 -0.122 0.000 0.966 353 D CA 0.997 54.878 54.000 -0.198 0.000 0.864 353 D CB 0.044 40.674 40.800 -0.282 0.000 0.933 353 D HN 0.426 nan 8.370 nan 0.000 0.499 354 Q N -0.525 119.183 119.800 -0.154 0.000 2.245 354 Q HA -0.028 4.288 4.340 -0.041 0.000 0.201 354 Q C 0.083 176.059 176.000 -0.039 0.000 0.955 354 Q CA 0.756 56.502 55.803 -0.094 0.000 0.870 354 Q CB 0.566 29.243 28.738 -0.103 0.000 0.945 354 Q HN 0.017 nan 8.270 nan 0.000 0.461 355 D N -0.446 119.933 120.400 -0.035 0.000 2.668 355 D HA 0.076 4.692 4.640 -0.041 0.000 0.247 355 D C -0.184 176.141 176.300 0.042 0.000 1.268 355 D CA -0.077 53.948 54.000 0.042 0.000 0.842 355 D CB 0.421 41.273 40.800 0.085 0.000 1.399 355 D HN -0.106 nan 8.370 nan 0.000 0.530 356 K N 1.244 121.638 120.400 -0.011 0.000 2.280 356 K HA -0.178 4.117 4.320 -0.041 0.000 0.202 356 K C 1.290 177.828 176.600 -0.104 0.000 1.047 356 K CA 0.940 57.145 56.287 -0.137 0.000 0.942 356 K CB 0.062 32.331 32.500 -0.384 0.000 0.739 356 K HN 0.318 nan 8.250 nan 0.000 0.457 357 Y N 0.687 120.912 120.300 -0.125 0.000 2.184 357 Y HA -0.073 4.453 4.550 -0.040 0.000 0.290 357 Y C 1.812 177.729 175.900 0.028 0.000 1.129 357 Y CA 1.580 59.644 58.100 -0.059 0.000 1.144 357 Y CB 0.169 38.596 38.460 -0.055 0.000 0.995 357 Y HN -0.064 nan 8.280 nan 0.000 0.513 358 R N -1.909 118.569 120.500 -0.037 0.000 2.156 358 R HA 0.002 4.317 4.340 -0.041 0.000 0.207 358 R C -0.040 176.225 176.300 -0.058 0.000 1.040 358 R CA 0.077 56.114 56.100 -0.105 0.000 1.013 358 R CB -0.397 29.912 30.300 0.015 0.000 0.931 358 R HN 0.186 nan 8.270 nan 0.000 0.465 359 Y N 2.203 122.444 120.300 -0.099 0.000 2.610 359 Y HA -0.016 4.510 4.550 -0.039 0.000 0.332 359 Y C 0.017 175.831 175.900 -0.143 0.000 1.201 359 Y CA 0.434 58.473 58.100 -0.102 0.000 1.465 359 Y CB 0.444 38.849 38.460 -0.091 0.000 1.283 359 Y HN -0.125 nan 8.280 nan 0.000 0.563 360 R N 5.078 125.270 120.500 -0.514 0.000 2.514 360 R HA 0.274 4.589 4.340 -0.041 0.000 0.301 360 R C -1.336 174.829 176.300 -0.226 0.000 0.962 360 R CA -0.889 55.020 56.100 -0.317 0.000 0.882 360 R CB 1.450 31.584 30.300 -0.277 0.000 1.143 360 R HN 0.692 nan 8.270 nan 0.000 0.452 361 Y N 2.314 122.596 120.300 -0.030 0.000 2.326 361 Y HA 0.130 4.655 4.550 -0.042 0.000 0.333 361 Y C -1.559 174.266 175.900 -0.125 0.000 1.240 361 Y CA -2.223 55.865 58.100 -0.020 0.000 1.365 361 Y CB 0.804 39.237 38.460 -0.046 0.000 1.289 361 Y HN 0.285 nan 8.280 nan 0.000 0.548 362 P HA -0.093 nan 4.420 nan 0.000 0.260 362 P C -0.656 176.609 177.300 -0.057 0.000 1.172 362 P CA 0.802 63.872 63.100 -0.050 0.000 0.760 362 P CB 0.222 31.872 31.700 -0.084 0.000 0.773 363 K N -0.173 120.197 120.400 -0.051 0.000 3.341 363 K HA -0.145 4.150 4.320 -0.041 0.000 0.305 363 K C 0.785 177.360 176.600 -0.042 0.000 1.270 363 K CA 1.025 57.283 56.287 -0.048 0.000 0.897 363 K CB -1.935 30.536 32.500 -0.048 0.000 1.264 363 K HN 0.725 nan 8.250 nan 0.000 0.468 364 G N 0.346 109.129 108.800 -0.029 0.000 2.685 364 G HA2 0.564 4.499 3.960 -0.041 0.000 0.298 364 G HA3 0.564 4.499 3.960 -0.041 0.000 0.298 364 G C -0.884 173.978 174.900 -0.063 0.000 1.277 364 G CA -0.798 44.291 45.100 -0.018 0.000 0.986 364 G HN 0.118 nan 8.290 nan 0.000 0.487 365 E N -0.548 119.604 120.200 -0.081 0.000 2.280 365 E HA 0.495 4.820 4.350 -0.041 0.000 0.264 365 E C 0.147 176.658 176.600 -0.150 0.000 1.064 365 E CA -0.564 55.761 56.400 -0.125 0.000 0.900 365 E CB 1.554 31.167 29.700 -0.144 0.000 1.123 365 E HN 0.521 nan 8.360 nan 0.000 0.418 366 S N -0.132 115.460 115.700 -0.180 0.000 2.747 366 S HA 0.216 4.662 4.470 -0.041 0.000 0.300 366 S C 0.395 174.857 174.600 -0.230 0.000 1.121 366 S CA -0.573 57.522 58.200 -0.175 0.000 0.995 366 S CB 0.374 63.446 63.200 -0.214 0.000 1.113 366 S HN 0.522 nan 8.310 nan 0.000 0.547 367 Y N 0.456 120.544 120.300 -0.353 0.000 2.242 367 Y HA -0.014 4.517 4.550 -0.033 0.000 0.291 367 Y C 2.667 178.262 175.900 -0.507 0.000 1.137 367 Y CA 1.741 59.644 58.100 -0.329 0.000 1.181 367 Y CB -0.429 37.908 38.460 -0.205 0.000 0.989 367 Y HN 0.941 nan 8.280 nan 0.000 0.527 368 E N 0.200 119.919 120.200 -0.802 0.000 2.038 368 E HA -0.255 4.071 4.350 -0.041 0.000 0.195 368 E C 1.655 178.056 176.600 -0.331 0.000 1.000 368 E CA 1.753 57.716 56.400 -0.729 0.000 0.803 368 E CB -0.070 29.229 29.700 -0.668 0.000 0.750 368 E HN 0.339 nan 8.360 nan 0.000 0.448 369 D N 0.305 120.534 120.400 -0.284 0.000 2.106 369 D HA -0.198 4.418 4.640 -0.041 0.000 0.191 369 D C 1.973 178.170 176.300 -0.172 0.000 0.997 369 D CA 0.942 54.823 54.000 -0.198 0.000 0.834 369 D CB -0.486 40.206 40.800 -0.180 0.000 0.956 369 D HN 0.164 nan 8.370 nan 0.000 0.448 370 L N 0.667 121.771 121.223 -0.198 0.000 1.990 370 L HA -0.193 4.122 4.340 -0.041 0.000 0.213 370 L C 2.391 179.202 176.870 -0.098 0.000 1.072 370 L CA 1.440 56.184 54.840 -0.161 0.000 0.755 370 L CB -0.790 41.125 42.059 -0.240 0.000 0.889 370 L HN -0.067 nan 8.230 nan 0.000 0.432 371 V N -0.258 119.592 119.914 -0.107 0.000 2.250 371 V HA -0.406 3.689 4.120 -0.041 0.000 0.250 371 V C 2.658 178.693 176.094 -0.100 0.000 1.060 371 V CA 2.299 64.535 62.300 -0.108 0.000 1.030 371 V CB -0.727 30.930 31.823 -0.278 0.000 0.643 371 V HN 0.690 nan 8.190 nan 0.000 0.445 372 Q N 0.182 119.907 119.800 -0.126 0.000 2.030 372 Q HA -0.303 4.012 4.340 -0.041 0.000 0.204 372 Q C 2.470 178.437 176.000 -0.054 0.000 0.986 372 Q CA 2.485 58.233 55.803 -0.092 0.000 0.843 372 Q CB -0.247 28.433 28.738 -0.098 0.000 0.904 372 Q HN 0.668 nan 8.270 nan 0.000 0.420 373 R N 0.040 120.503 120.500 -0.062 0.000 2.200 373 R HA -0.094 4.221 4.340 -0.041 0.000 0.234 373 R C 1.924 178.203 176.300 -0.035 0.000 1.127 373 R CA 1.025 57.095 56.100 -0.050 0.000 0.989 373 R CB -0.189 30.075 30.300 -0.059 0.000 0.869 373 R HN 0.327 nan 8.270 nan 0.000 0.459 374 L N 0.265 121.481 121.223 -0.012 0.000 2.558 374 L HA 0.065 4.380 4.340 -0.041 0.000 0.225 374 L C 1.881 178.749 176.870 -0.003 0.000 1.128 374 L CA 0.356 55.201 54.840 0.007 0.000 0.868 374 L CB -0.138 41.961 42.059 0.067 0.000 1.006 374 L HN 0.296 nan 8.230 nan 0.000 0.454 375 E N 0.686 120.895 120.200 0.016 0.000 2.065 375 E HA -0.251 4.074 4.350 -0.041 0.000 0.201 375 E C -0.615 175.990 176.600 0.008 0.000 1.016 375 E CA 1.853 58.275 56.400 0.037 0.000 0.818 375 E CB -0.784 28.954 29.700 0.062 0.000 0.749 375 E HN 0.384 nan 8.360 nan 0.000 0.453 376 P HA -0.173 nan 4.420 nan 0.000 0.216 376 P C 1.349 178.555 177.300 -0.156 0.000 1.150 376 P CA 1.132 64.189 63.100 -0.071 0.000 0.843 376 P CB 0.036 31.660 31.700 -0.127 0.000 0.787 377 V N -0.160 119.641 119.914 -0.188 0.000 2.307 377 V HA -0.201 3.894 4.120 -0.041 0.000 0.245 377 V C 2.456 178.488 176.094 -0.103 0.000 1.045 377 V CA 1.407 63.579 62.300 -0.214 0.000 1.024 377 V CB -1.108 30.635 31.823 -0.133 0.000 0.651 377 V HN 0.033 nan 8.190 nan 0.000 0.449 378 I N -0.362 120.130 120.570 -0.130 0.000 2.151 378 I HA -0.340 3.805 4.170 -0.041 0.000 0.243 378 I C 2.472 178.529 176.117 -0.101 0.000 1.080 378 I CA 2.231 63.382 61.300 -0.248 0.000 1.339 378 I CB -0.749 36.906 38.000 -0.575 0.000 1.039 378 I HN 0.388 nan 8.210 nan 0.000 0.409 379 M N 0.950 120.520 119.600 -0.050 0.000 2.117 379 M HA -0.224 4.231 4.480 -0.041 0.000 0.262 379 M C 2.049 178.341 176.300 -0.014 0.000 1.065 379 M CA 1.790 57.070 55.300 -0.033 0.000 1.114 379 M CB -0.324 32.267 32.600 -0.016 0.000 1.361 379 M HN 0.033 nan 8.290 nan 0.000 0.408 380 E N -0.053 120.142 120.200 -0.009 0.000 2.150 380 E HA -0.113 4.212 4.350 -0.041 0.000 0.193 380 E C 1.808 178.528 176.600 0.200 0.000 0.985 380 E CA 1.311 57.747 56.400 0.059 0.000 0.814 380 E CB -0.470 29.192 29.700 -0.063 0.000 0.752 380 E HN 0.617 nan 8.360 nan 0.000 0.466 381 L N 0.471 121.822 121.223 0.213 0.000 2.141 381 L HA -0.105 4.210 4.340 -0.041 0.000 0.209 381 L C 2.248 179.292 176.870 0.290 0.000 1.094 381 L CA 1.072 56.119 54.840 0.346 0.000 0.763 381 L CB -0.415 41.913 42.059 0.448 0.000 0.908 381 L HN 0.163 nan 8.230 nan 0.000 0.437 382 E N 0.281 120.594 120.200 0.189 0.000 2.106 382 E HA -0.163 4.162 4.350 -0.041 0.000 0.192 382 E C 2.238 178.911 176.600 0.123 0.000 0.984 382 E CA 0.899 57.355 56.400 0.093 0.000 0.806 382 E CB -0.056 29.617 29.700 -0.046 0.000 0.750 382 E HN 0.467 nan 8.360 nan 0.000 0.458 383 R N 0.424 121.018 120.500 0.157 0.000 2.189 383 R HA 0.014 4.330 4.340 -0.041 0.000 0.218 383 R C 1.058 177.512 176.300 0.257 0.000 1.074 383 R CA 0.410 56.638 56.100 0.213 0.000 0.991 383 R CB 0.127 30.502 30.300 0.125 0.000 0.883 383 R HN 0.181 nan 8.270 nan 0.000 0.457 384 Q N 0.357 120.323 119.800 0.277 0.000 2.317 384 Q HA 0.077 4.392 4.340 -0.041 0.000 0.229 384 Q C 0.431 176.578 176.000 0.246 0.000 0.984 384 Q CA 0.349 56.291 55.803 0.230 0.000 0.911 384 Q CB 1.358 30.252 28.738 0.261 0.000 1.217 384 Q HN 0.156 nan 8.270 nan 0.000 0.501 385 E N 0.420 120.692 120.200 0.120 0.000 3.172 385 E HA 0.103 4.428 4.350 -0.041 0.000 0.339 385 E C -0.318 176.335 176.600 0.088 0.000 0.677 385 E CA -0.317 56.141 56.400 0.097 0.000 1.512 385 E CB 0.306 30.007 29.700 0.001 0.000 2.231 385 E HN 0.413 nan 8.360 nan 0.000 0.534 386 N N 1.169 119.900 118.700 0.052 0.000 2.430 386 N HA 0.207 4.922 4.740 -0.041 0.000 0.265 386 N C -1.150 174.395 175.510 0.057 0.000 1.100 386 N CA 0.108 53.196 53.050 0.063 0.000 0.961 386 N CB 1.698 40.229 38.487 0.073 0.000 1.075 386 N HN -0.010 nan 8.380 nan 0.000 0.478 387 V N 3.249 123.214 119.914 0.085 0.000 2.888 387 V HA 0.510 4.605 4.120 -0.041 0.000 0.309 387 V C -1.551 174.625 176.094 0.137 0.000 1.114 387 V CA -0.930 61.393 62.300 0.039 0.000 0.940 387 V CB 2.349 34.199 31.823 0.045 0.000 1.021 387 V HN 0.462 nan 8.190 nan 0.000 0.426 388 L N 7.093 128.359 121.223 0.071 0.000 2.341 388 L HA 0.835 5.150 4.340 -0.041 0.000 0.278 388 L C -1.133 175.805 176.870 0.113 0.000 1.005 388 L CA -0.045 54.876 54.840 0.134 0.000 0.818 388 L CB 1.967 44.050 42.059 0.039 0.000 1.259 388 L HN 0.480 nan 8.230 nan 0.000 0.418 389 V N 6.887 126.913 119.914 0.186 0.000 2.326 389 V HA 0.424 4.520 4.120 -0.041 0.000 0.281 389 V C 0.061 176.252 176.094 0.162 0.000 1.015 389 V CA -0.359 62.081 62.300 0.233 0.000 0.823 389 V CB 1.164 33.174 31.823 0.311 0.000 1.009 389 V HN 0.627 nan 8.190 nan 0.000 0.436 390 I N 5.819 126.457 120.570 0.113 0.000 2.297 390 I HA 0.409 4.554 4.170 -0.041 0.000 0.291 390 I C 0.724 176.861 176.117 0.033 0.000 1.033 390 I CA -0.058 61.275 61.300 0.055 0.000 1.253 390 I CB 0.446 38.443 38.000 -0.004 0.000 1.396 390 I HN 0.881 nan 8.210 nan 0.000 0.476 391 C N 4.178 123.477 119.300 -0.002 0.000 4.171 391 C HA 0.632 5.068 4.460 -0.041 0.000 0.169 391 C C 0.084 174.848 174.990 -0.377 0.000 3.202 391 C CA -0.533 58.425 59.018 -0.101 0.000 1.826 391 C CB 1.401 29.226 27.740 0.141 0.000 3.952 391 C HN 0.613 nan 8.230 nan 0.000 0.458 392 H N -0.458 118.739 119.070 0.213 0.000 2.949 392 H HA 0.351 4.881 4.556 -0.043 0.000 0.356 392 H C 0.329 175.756 175.328 0.164 0.000 1.212 392 H CA -0.103 56.085 56.048 0.235 0.000 1.136 392 H CB 1.536 31.406 29.762 0.180 0.000 1.869 392 H HN 0.742 nan 8.280 nan 0.000 0.556 393 Q N 0.885 120.860 119.800 0.292 0.000 2.045 393 Q HA -0.159 4.157 4.340 -0.041 0.000 0.206 393 Q C 1.837 177.968 176.000 0.219 0.000 0.991 393 Q CA 2.252 58.185 55.803 0.216 0.000 0.851 393 Q CB -0.049 28.814 28.738 0.208 0.000 0.911 393 Q HN 0.715 nan 8.270 nan 0.000 0.418 394 A N -0.336 122.596 122.820 0.187 0.000 1.897 394 A HA -0.090 4.205 4.320 -0.041 0.000 0.215 394 A C 2.226 179.873 177.584 0.104 0.000 1.181 394 A CA 1.296 53.405 52.037 0.120 0.000 0.620 394 A CB -0.692 18.211 19.000 -0.162 0.000 0.821 394 A HN 0.312 nan 8.150 nan 0.000 0.443 395 V N -0.076 119.910 119.914 0.121 0.000 2.255 395 V HA -0.364 3.731 4.120 -0.041 0.000 0.247 395 V C 2.617 178.829 176.094 0.197 0.000 1.051 395 V CA 2.506 64.895 62.300 0.149 0.000 1.018 395 V CB -0.706 31.245 31.823 0.214 0.000 0.641 395 V HN 0.719 nan 8.190 nan 0.000 0.445 396 M N -0.510 119.215 119.600 0.209 0.000 2.149 396 M HA -0.233 4.222 4.480 -0.041 0.000 0.261 396 M C 2.403 178.840 176.300 0.228 0.000 1.064 396 M CA 1.844 57.270 55.300 0.209 0.000 1.102 396 M CB -0.187 32.518 32.600 0.173 0.000 1.369 396 M HN 0.214 nan 8.290 nan 0.000 0.408 397 R N -0.899 119.746 120.500 0.242 0.000 2.081 397 R HA -0.133 4.183 4.340 -0.041 0.000 0.235 397 R C 2.302 178.779 176.300 0.295 0.000 1.131 397 R CA 1.711 57.970 56.100 0.264 0.000 0.960 397 R CB -0.834 29.654 30.300 0.313 0.000 0.856 397 R HN 0.480 nan 8.270 nan 0.000 0.436 398 C N 0.896 120.384 119.300 0.314 0.000 2.436 398 C HA -0.080 4.356 4.460 -0.041 0.000 0.277 398 C C 2.640 177.854 174.990 0.373 0.000 1.241 398 C CA 0.643 59.889 59.018 0.381 0.000 1.721 398 C CB -0.944 26.987 27.740 0.318 0.000 2.043 398 C HN 0.440 nan 8.230 nan 0.000 0.472 399 L N 0.124 121.521 121.223 0.290 0.000 2.042 399 L HA -0.196 4.119 4.340 -0.041 0.000 0.210 399 L C 2.566 179.655 176.870 0.365 0.000 1.076 399 L CA 1.426 56.434 54.840 0.280 0.000 0.749 399 L CB -0.745 41.525 42.059 0.352 0.000 0.893 399 L HN 0.411 nan 8.230 nan 0.000 0.432 400 L N -0.367 121.052 121.223 0.326 0.000 2.056 400 L HA -0.184 4.131 4.340 -0.041 0.000 0.207 400 L C 2.899 179.902 176.870 0.223 0.000 1.078 400 L CA 1.151 56.165 54.840 0.290 0.000 0.749 400 L CB -0.564 41.622 42.059 0.211 0.000 0.901 400 L HN 0.242 nan 8.230 nan 0.000 0.433 401 A N -0.793 122.162 122.820 0.225 0.000 1.940 401 A HA -0.309 3.987 4.320 -0.041 0.000 0.219 401 A C 2.140 179.801 177.584 0.128 0.000 1.176 401 A CA 1.836 53.998 52.037 0.208 0.000 0.631 401 A CB -0.886 18.299 19.000 0.307 0.000 0.814 401 A HN 0.511 nan 8.150 nan 0.000 0.446 402 Y N -0.548 119.661 120.300 -0.151 0.000 2.089 402 Y HA -0.186 4.350 4.550 -0.024 0.000 0.282 402 Y C 1.942 177.578 175.900 -0.441 0.000 1.139 402 Y CA 1.956 59.630 58.100 -0.711 0.000 1.123 402 Y CB -0.662 36.961 38.460 -1.395 0.000 0.980 402 Y HN 0.264 nan 8.280 nan 0.000 0.493 403 F N -0.185 119.638 119.950 -0.212 0.000 2.293 403 F HA -0.101 4.403 4.527 -0.038 0.000 0.300 403 F C 1.625 177.320 175.800 -0.174 0.000 1.086 403 F CA 0.892 58.752 58.000 -0.233 0.000 1.375 403 F CB -0.109 38.880 39.000 -0.019 0.000 1.045 403 F HN 0.038 nan 8.300 nan 0.000 0.516 404 L N -0.542 120.711 121.223 0.051 0.000 2.769 404 L HA 0.151 4.466 4.340 -0.041 0.000 0.240 404 L C -0.044 176.817 176.870 -0.015 0.000 1.163 404 L CA -0.096 54.761 54.840 0.030 0.000 0.962 404 L CB -0.272 41.826 42.059 0.065 0.000 1.258 404 L HN 0.006 nan 8.230 nan 0.000 0.513 405 D N 1.477 121.836 120.400 -0.069 0.000 2.689 405 D HA -0.158 4.457 4.640 -0.041 0.000 0.237 405 D C 0.154 176.447 176.300 -0.011 0.000 1.148 405 D CA 0.714 54.677 54.000 -0.062 0.000 0.656 405 D CB -0.076 40.676 40.800 -0.079 0.000 1.050 405 D HN -0.002 nan 8.370 nan 0.000 0.426 406 K N 0.046 120.463 120.400 0.028 0.000 2.098 406 K HA 0.466 4.762 4.320 -0.041 0.000 0.257 406 K C 0.769 177.378 176.600 0.016 0.000 0.999 406 K CA -0.445 55.860 56.287 0.030 0.000 0.924 406 K CB 0.991 33.528 32.500 0.061 0.000 1.028 406 K HN 0.309 nan 8.250 nan 0.000 0.466 407 S N -0.772 114.916 115.700 -0.020 0.000 2.601 407 S HA 0.036 4.481 4.470 -0.041 0.000 0.271 407 S C 1.312 175.831 174.600 -0.134 0.000 1.305 407 S CA -0.009 58.147 58.200 -0.073 0.000 1.022 407 S CB 1.069 64.222 63.200 -0.078 0.000 0.940 407 S HN 0.558 nan 8.310 nan 0.000 0.525 408 S N 0.824 116.350 115.700 -0.290 0.000 2.419 408 S HA -0.191 4.255 4.470 -0.041 0.000 0.235 408 S C 1.392 175.704 174.600 -0.480 0.000 1.019 408 S CA 1.284 59.099 58.200 -0.642 0.000 0.982 408 S CB -0.737 61.731 63.200 -1.220 0.000 0.789 408 S HN 0.839 nan 8.310 nan 0.000 0.490 409 E N 1.061 121.112 120.200 -0.249 0.000 2.047 409 E HA -0.103 4.222 4.350 -0.041 0.000 0.191 409 E C 2.322 178.931 176.600 0.015 0.000 0.987 409 E CA 1.299 57.645 56.400 -0.091 0.000 0.799 409 E CB -0.086 29.575 29.700 -0.065 0.000 0.752 409 E HN 0.691 nan 8.360 nan 0.000 0.449 410 E N 0.396 120.595 120.200 -0.002 0.000 2.072 410 E HA -0.178 4.147 4.350 -0.041 0.000 0.191 410 E C 2.153 178.812 176.600 0.099 0.000 0.985 410 E CA 0.468 56.907 56.400 0.066 0.000 0.801 410 E CB -0.102 29.617 29.700 0.032 0.000 0.750 410 E HN 0.127 nan 8.360 nan 0.000 0.452 411 L N 2.287 123.537 121.223 0.044 0.000 2.010 411 L HA -0.168 4.147 4.340 -0.041 0.000 0.219 411 L C -1.144 175.743 176.870 0.028 0.000 1.077 411 L CA 2.296 57.189 54.840 0.089 0.000 0.773 411 L CB -1.858 40.278 42.059 0.127 0.000 0.892 411 L HN 0.013 nan 8.230 nan 0.000 0.436 412 P HA -0.107 nan 4.420 nan 0.000 0.239 412 P C 0.352 177.249 177.300 -0.671 0.000 1.184 412 P CA 1.400 64.018 63.100 -0.803 0.000 0.760 412 P CB -0.310 30.590 31.700 -1.333 0.000 0.884 413 Y N -1.616 118.641 120.300 -0.071 0.000 2.612 413 Y HA 0.248 4.776 4.550 -0.038 0.000 0.250 413 Y C 1.015 177.021 175.900 0.178 0.000 1.175 413 Y CA -0.666 57.444 58.100 0.016 0.000 1.205 413 Y CB 0.008 38.457 38.460 -0.018 0.000 1.201 413 Y HN -0.196 nan 8.280 nan 0.000 0.532 414 L N 1.189 122.562 121.223 0.250 0.000 2.461 414 L HA 0.101 4.416 4.340 -0.041 0.000 0.272 414 L C 0.228 177.246 176.870 0.247 0.000 1.197 414 L CA 0.006 54.975 54.840 0.214 0.000 0.836 414 L CB 0.516 42.675 42.059 0.167 0.000 1.105 414 L HN 0.037 nan 8.230 nan 0.000 0.477 415 K N 1.771 122.210 120.400 0.065 0.000 2.273 415 K HA 0.258 4.554 4.320 -0.041 0.000 0.287 415 K C -1.065 175.539 176.600 0.007 0.000 1.089 415 K CA -0.319 55.904 56.287 -0.107 0.000 0.909 415 K CB 0.354 32.676 32.500 -0.296 0.000 1.123 415 K HN 0.547 nan 8.250 nan 0.000 0.473 416 C N 6.113 125.462 119.300 0.081 0.000 2.566 416 C HA 0.287 4.723 4.460 -0.041 0.000 0.300 416 C C -1.993 173.015 174.990 0.029 0.000 1.147 416 C CA -1.958 57.101 59.018 0.069 0.000 1.644 416 C CB -0.914 26.895 27.740 0.114 0.000 1.691 416 C HN 0.660 nan 8.230 nan 0.000 0.440 417 P HA 0.178 nan 4.420 nan 0.000 0.272 417 P C -0.208 177.026 177.300 -0.109 0.000 1.223 417 P CA 0.111 63.176 63.100 -0.058 0.000 0.784 417 P CB 1.018 32.672 31.700 -0.077 0.000 0.923 418 L N 2.149 123.254 121.223 -0.195 0.000 2.464 418 L HA 0.110 4.426 4.340 -0.041 0.000 0.264 418 L C 1.254 177.908 176.870 -0.360 0.000 1.199 418 L CA -0.153 54.458 54.840 -0.383 0.000 0.818 418 L CB -0.659 41.052 42.059 -0.580 0.000 1.102 418 L HN 0.665 nan 8.230 nan 0.000 0.473 419 H N -1.245 117.405 119.070 -0.701 0.000 2.776 419 H HA -0.158 4.373 4.556 -0.042 0.000 0.300 419 H C -0.602 174.617 175.328 -0.181 0.000 1.161 419 H CA 0.248 55.728 56.048 -0.946 0.000 1.147 419 H CB -1.571 27.945 29.762 -0.410 0.000 1.366 419 H HN 0.566 nan 8.280 nan 0.000 0.397 420 T N 0.793 115.344 114.554 -0.004 0.000 2.881 420 T HA 0.486 4.811 4.350 -0.041 0.000 0.290 420 T C 0.168 174.900 174.700 0.053 0.000 1.000 420 T CA -0.735 61.420 62.100 0.092 0.000 0.978 420 T CB 2.658 71.576 68.868 0.083 0.000 0.997 420 T HN 0.040 nan 8.240 nan 0.000 0.443 421 V N 4.342 124.251 119.914 -0.008 0.000 2.427 421 V HA 0.453 4.548 4.120 -0.041 0.000 0.286 421 V C -0.283 175.837 176.094 0.043 0.000 1.034 421 V CA -0.881 61.417 62.300 -0.004 0.000 0.893 421 V CB 1.479 33.184 31.823 -0.197 0.000 0.982 421 V HN 0.697 nan 8.190 nan 0.000 0.452 422 L N 5.042 126.324 121.223 0.099 0.000 2.276 422 L HA 0.498 4.813 4.340 -0.041 0.000 0.286 422 L C 0.102 177.032 176.870 0.101 0.000 1.024 422 L CA -0.328 54.564 54.840 0.087 0.000 0.826 422 L CB 1.422 43.524 42.059 0.072 0.000 1.211 422 L HN 0.635 nan 8.230 nan 0.000 0.422 423 K N 5.333 125.784 120.400 0.086 0.000 2.253 423 K HA 0.475 4.771 4.320 -0.041 0.000 0.277 423 K C -1.016 175.511 176.600 -0.121 0.000 1.053 423 K CA -0.526 55.742 56.287 -0.032 0.000 0.892 423 K CB 0.830 33.380 32.500 0.084 0.000 1.102 423 K HN 0.551 nan 8.250 nan 0.000 0.469 424 L N 3.895 124.977 121.223 -0.234 0.000 2.272 424 L HA 0.309 4.625 4.340 -0.041 0.000 0.289 424 L C -0.268 176.458 176.870 -0.241 0.000 1.032 424 L CA -0.543 54.167 54.840 -0.218 0.000 0.810 424 L CB 1.851 43.727 42.059 -0.304 0.000 1.205 424 L HN 0.600 nan 8.230 nan 0.000 0.422 425 T N 4.052 118.515 114.554 -0.151 0.000 2.864 425 T HA 0.340 4.665 4.350 -0.041 0.000 0.310 425 T C -2.503 172.150 174.700 -0.078 0.000 1.040 425 T CA -1.368 60.658 62.100 -0.123 0.000 0.977 425 T CB 1.485 70.299 68.868 -0.091 0.000 0.976 425 T HN 0.233 nan 8.240 nan 0.000 0.459 426 P HA 0.298 nan 4.420 nan 0.000 0.268 426 P C -0.644 176.652 177.300 -0.008 0.000 1.205 426 P CA -0.380 62.712 63.100 -0.014 0.000 0.771 426 P CB 0.620 32.328 31.700 0.014 0.000 0.858 427 V N -1.082 118.835 119.914 0.005 0.000 3.130 427 V HA 0.838 4.934 4.120 -0.041 0.000 0.310 427 V C -0.259 175.826 176.094 -0.014 0.000 1.158 427 V CA -1.878 60.406 62.300 -0.027 0.000 1.029 427 V CB 1.297 33.092 31.823 -0.046 0.000 1.057 427 V HN 0.600 nan 8.190 nan 0.000 0.436 428 A N 2.149 124.890 122.820 -0.132 0.000 2.584 428 A HA 0.372 4.668 4.320 -0.041 0.000 0.239 428 A C 0.168 177.542 177.584 -0.350 0.000 1.043 428 A CA 0.589 52.453 52.037 -0.287 0.000 0.756 428 A CB -1.395 17.209 19.000 -0.659 0.000 0.963 428 A HN 1.940 nan 8.150 nan 0.000 0.511 429 Y N -0.139 120.300 120.300 0.232 0.000 2.852 429 Y HA -0.067 4.458 4.550 -0.042 0.000 0.158 429 Y C 1.122 177.026 175.900 0.007 0.000 1.687 429 Y CA 0.564 58.686 58.100 0.038 0.000 1.064 429 Y CB -1.626 36.846 38.460 0.020 0.000 1.658 429 Y HN 2.129 nan 8.280 nan 0.000 0.321 430 G N -0.465 108.378 108.800 0.073 0.000 2.325 430 G HA2 0.305 4.241 3.960 -0.041 0.000 0.285 430 G HA3 0.305 4.241 3.960 -0.041 0.000 0.285 430 G C -1.494 173.416 174.900 0.017 0.000 1.303 430 G CA -0.504 44.617 45.100 0.034 0.000 0.970 430 G HN 1.555 nan 8.290 nan 0.000 0.490 431 C N 0.690 119.995 119.300 0.009 0.000 3.122 431 C HA 0.597 5.033 4.460 -0.041 0.000 0.415 431 C C -0.120 174.866 174.990 -0.006 0.000 1.033 431 C CA -0.377 58.642 59.018 0.001 0.000 1.262 431 C CB -0.187 27.566 27.740 0.021 0.000 1.641 431 C HN 1.164 nan 8.230 nan 0.000 0.540 432 K N 3.999 124.388 120.400 -0.018 0.000 2.107 432 K HA 0.791 5.086 4.320 -0.041 0.000 0.251 432 K C -0.527 176.059 176.600 -0.022 0.000 1.012 432 K CA -0.664 55.614 56.287 -0.015 0.000 0.920 432 K CB 1.506 33.996 32.500 -0.018 0.000 1.033 432 K HN 0.682 nan 8.250 nan 0.000 0.478 433 V N 0.438 120.347 119.914 -0.009 0.000 2.851 433 V HA 0.289 4.385 4.120 -0.041 0.000 0.307 433 V C -1.870 174.231 176.094 0.011 0.000 1.129 433 V CA -0.516 61.781 62.300 -0.006 0.000 0.932 433 V CB 2.057 33.885 31.823 0.009 0.000 1.024 433 V HN 0.940 nan 8.190 nan 0.000 0.426 434 E N 3.402 123.615 120.200 0.022 0.000 2.210 434 E HA 0.533 4.859 4.350 -0.041 0.000 0.266 434 E C -1.157 175.477 176.600 0.056 0.000 0.883 434 E CA -0.539 55.888 56.400 0.046 0.000 0.761 434 E CB 2.174 31.916 29.700 0.070 0.000 1.156 434 E HN 0.588 nan 8.360 nan 0.000 0.412 435 S N 2.765 118.494 115.700 0.048 0.000 2.442 435 S HA 0.485 4.930 4.470 -0.041 0.000 0.297 435 S C -0.665 173.965 174.600 0.050 0.000 1.131 435 S CA -0.525 57.701 58.200 0.044 0.000 1.092 435 S CB 0.135 63.353 63.200 0.030 0.000 0.998 435 S HN 0.370 nan 8.310 nan 0.000 0.478 436 I N 5.598 126.182 120.570 0.025 0.000 2.448 436 I HA 0.284 4.430 4.170 -0.041 0.000 0.281 436 I C -0.880 175.236 176.117 -0.001 0.000 1.027 436 I CA -0.769 60.524 61.300 -0.012 0.000 1.111 436 I CB 1.130 39.047 38.000 -0.139 0.000 1.236 436 I HN 0.586 nan 8.210 nan 0.000 0.452 437 Y N 6.685 126.952 120.300 -0.054 0.000 2.335 437 Y HA 0.340 4.865 4.550 -0.042 0.000 0.331 437 Y C 0.375 176.263 175.900 -0.020 0.000 1.094 437 Y CA -0.507 57.577 58.100 -0.026 0.000 1.253 437 Y CB 0.947 39.405 38.460 -0.003 0.000 1.203 437 Y HN 0.491 nan 8.280 nan 0.000 0.508 438 L N 5.589 126.514 121.223 -0.497 0.000 2.685 438 L HA 0.071 4.387 4.340 -0.041 0.000 0.233 438 L C 0.072 176.571 176.870 -0.619 0.000 1.173 438 L CA 0.065 54.648 54.840 -0.430 0.000 0.961 438 L CB -0.556 41.431 42.059 -0.120 0.000 1.217 438 L HN 0.755 nan 8.230 nan 0.000 0.478 439 N N 0.395 118.277 118.700 -1.363 0.000 2.738 439 N HA -0.144 4.571 4.740 -0.041 0.000 0.249 439 N C -0.833 174.524 175.510 -0.256 0.000 1.047 439 N CA 0.411 53.038 53.050 -0.706 0.000 0.707 439 N CB -1.311 37.028 38.487 -0.247 0.000 0.937 439 N HN 0.083 nan 8.380 nan 0.000 0.545 440 V N 0.215 120.039 119.914 -0.150 0.000 2.567 440 V HA 0.195 4.290 4.120 -0.041 0.000 0.298 440 V C 0.444 176.766 176.094 0.381 0.000 1.047 440 V CA -0.788 61.565 62.300 0.089 0.000 0.880 440 V CB 2.262 34.051 31.823 -0.057 0.000 1.009 440 V HN 0.139 nan 8.190 nan 0.000 0.429 441 E N 2.260 122.659 120.200 0.332 0.000 2.408 441 E HA 0.630 4.955 4.350 -0.041 0.000 0.259 441 E C 0.123 176.919 176.600 0.326 0.000 1.110 441 E CA 0.559 57.153 56.400 0.322 0.000 0.929 441 E CB 1.134 30.962 29.700 0.213 0.000 0.971 441 E HN 0.976 nan 8.360 nan 0.000 0.438 442 A N 0.981 123.888 122.820 0.144 0.000 2.599 442 A HA 0.516 4.811 4.320 -0.041 0.000 0.290 442 A C -0.747 176.825 177.584 -0.020 0.000 1.101 442 A CA -0.595 51.432 52.037 -0.018 0.000 0.674 442 A CB 0.520 19.177 19.000 -0.572 0.000 1.277 442 A HN 0.499 nan 8.150 nan 0.000 0.419 443 V N -0.604 119.296 119.914 -0.023 0.000 3.264 443 V HA 0.601 4.697 4.120 -0.041 0.000 0.304 443 V C 0.179 176.242 176.094 -0.052 0.000 1.086 443 V CA -0.308 61.964 62.300 -0.048 0.000 1.090 443 V CB 0.944 32.742 31.823 -0.041 0.000 1.112 443 V HN 1.019 nan 8.190 nan 0.000 0.472 444 N N 0.677 119.358 118.700 -0.032 0.000 2.419 444 N HA 0.416 5.131 4.740 -0.041 0.000 0.277 444 N C 0.377 175.923 175.510 0.059 0.000 1.006 444 N CA 0.168 53.220 53.050 0.003 0.000 0.923 444 N CB 1.638 40.128 38.487 0.006 0.000 1.140 444 N HN 1.017 nan 8.380 nan 0.000 0.488 445 T N -0.397 114.212 114.554 0.091 0.000 3.044 445 T HA 0.121 4.447 4.350 -0.041 0.000 0.260 445 T C 0.239 175.050 174.700 0.185 0.000 1.019 445 T CA 0.008 62.195 62.100 0.144 0.000 0.921 445 T CB -0.651 68.296 68.868 0.131 0.000 1.053 445 T HN 0.539 nan 8.240 nan 0.000 0.533 446 H N 2.345 121.459 119.070 0.072 0.000 2.878 446 H HA 0.475 5.005 4.556 -0.042 0.000 0.290 446 H C 0.200 175.561 175.328 0.055 0.000 1.065 446 H CA -0.127 55.964 56.048 0.071 0.000 1.477 446 H CB 0.443 30.231 29.762 0.043 0.000 1.484 446 H HN 0.209 nan 8.280 nan 0.000 0.504 447 R N 5.069 125.392 120.500 -0.295 0.000 2.275 447 R HA 0.173 4.488 4.340 -0.041 0.000 0.326 447 R C -0.570 175.568 176.300 -0.270 0.000 0.973 447 R CA -0.667 55.282 56.100 -0.253 0.000 0.854 447 R CB 0.414 30.480 30.300 -0.391 0.000 1.156 447 R HN 0.759 nan 8.270 nan 0.000 0.487 448 E N 2.858 122.975 120.200 -0.139 0.000 2.392 448 E HA 0.000 4.325 4.350 -0.041 0.000 0.259 448 E C -0.574 175.977 176.600 -0.080 0.000 1.108 448 E CA -0.399 55.966 56.400 -0.059 0.000 0.916 448 E CB 0.998 30.692 29.700 -0.011 0.000 0.989 448 E HN 0.348 nan 8.360 nan 0.000 0.432 449 K N 2.412 122.729 120.400 -0.139 0.000 2.447 449 K HA 0.075 4.371 4.320 -0.041 0.000 0.281 449 K C -2.231 174.270 176.600 -0.165 0.000 1.031 449 K CA -1.321 54.860 56.287 -0.178 0.000 1.019 449 K CB 0.151 32.398 32.500 -0.422 0.000 0.918 449 K HN 0.155 nan 8.250 nan 0.000 0.476 450 P HA -0.022 nan 4.420 nan 0.000 0.269 450 P C -0.211 177.018 177.300 -0.119 0.000 1.215 450 P CA -0.069 62.953 63.100 -0.131 0.000 0.780 450 P CB 0.589 32.201 31.700 -0.147 0.000 0.898 451 E N 0.280 120.424 120.200 -0.092 0.000 2.208 451 E HA -0.127 4.198 4.350 -0.041 0.000 0.193 451 E C 0.358 176.911 176.600 -0.077 0.000 0.988 451 E CA 0.629 56.980 56.400 -0.083 0.000 0.828 451 E CB -0.225 29.436 29.700 -0.064 0.000 0.763 451 E HN 0.261 nan 8.360 nan 0.000 0.478 452 N N 0.931 119.587 118.700 -0.075 0.000 2.446 452 N HA 0.089 4.804 4.740 -0.041 0.000 0.265 452 N C -0.180 175.278 175.510 -0.087 0.000 0.975 452 N CA -0.555 52.455 53.050 -0.067 0.000 0.928 452 N CB 2.041 40.500 38.487 -0.047 0.000 1.160 452 N HN 0.015 nan 8.380 nan 0.000 0.495 453 V N -0.423 119.437 119.914 -0.090 0.000 3.276 453 V HA 0.367 4.463 4.120 -0.041 0.000 0.319 453 V C 0.587 176.629 176.094 -0.086 0.000 1.427 453 V CA -0.641 61.592 62.300 -0.112 0.000 1.102 453 V CB -0.294 31.455 31.823 -0.123 0.000 1.020 453 V HN 0.488 nan 8.190 nan 0.000 0.456 454 D N 1.250 121.615 120.400 -0.058 0.000 2.382 454 D HA 0.125 4.741 4.640 -0.041 0.000 0.240 454 D C 1.399 177.684 176.300 -0.025 0.000 1.146 454 D CA -0.048 53.929 54.000 -0.038 0.000 0.897 454 D CB 1.491 42.276 40.800 -0.025 0.000 1.197 454 D HN 0.189 nan 8.370 nan 0.000 0.432 455 I N 1.515 122.077 120.570 -0.013 0.000 2.361 455 I HA -0.209 3.937 4.170 -0.041 0.000 0.251 455 I C 2.113 178.242 176.117 0.020 0.000 1.133 455 I CA 1.128 62.432 61.300 0.008 0.000 1.413 455 I CB -2.026 35.984 38.000 0.017 0.000 1.073 455 I HN 0.396 nan 8.210 nan 0.000 0.424 456 T N -0.058 114.503 114.554 0.011 0.000 3.129 456 T HA 0.055 4.380 4.350 -0.041 0.000 0.251 456 T C 1.070 175.776 174.700 0.011 0.000 1.117 456 T CA -0.568 61.540 62.100 0.013 0.000 1.034 456 T CB -0.285 68.587 68.868 0.008 0.000 0.968 456 T HN 0.484 nan 8.240 nan 0.000 0.526 457 R N 1.318 121.822 120.500 0.007 0.000 2.784 457 R HA 0.204 4.520 4.340 -0.041 0.000 0.266 457 R C -0.598 175.715 176.300 0.021 0.000 1.044 457 R CA -0.280 55.823 56.100 0.005 0.000 1.151 457 R CB 0.409 30.705 30.300 -0.008 0.000 1.037 457 R HN 0.382 nan 8.270 nan 0.000 0.478 458 E N 2.034 122.246 120.200 0.019 0.000 2.283 458 E HA 0.142 4.467 4.350 -0.041 0.000 0.267 458 E C -1.833 174.793 176.600 0.044 0.000 1.045 458 E CA -2.244 54.173 56.400 0.028 0.000 0.884 458 E CB 0.996 30.706 29.700 0.017 0.000 1.106 458 E HN 0.466 nan 8.360 nan 0.000 0.408 459 P HA -0.312 nan 4.420 nan 0.000 0.216 459 P C 1.261 178.601 177.300 0.067 0.000 1.167 459 P CA 1.717 64.856 63.100 0.065 0.000 0.914 459 P CB 0.007 31.728 31.700 0.035 0.000 0.793 460 E N 0.686 120.911 120.200 0.042 0.000 2.130 460 E HA -0.237 4.088 4.350 -0.041 0.000 0.196 460 E C 1.842 178.461 176.600 0.031 0.000 0.998 460 E CA 1.439 57.860 56.400 0.035 0.000 0.806 460 E CB -1.214 28.498 29.700 0.021 0.000 0.738 460 E HN 0.411 nan 8.360 nan 0.000 0.459 461 E N 0.656 120.870 120.200 0.024 0.000 2.204 461 E HA -0.039 4.286 4.350 -0.041 0.000 0.194 461 E C 1.886 178.488 176.600 0.004 0.000 0.989 461 E CA 0.971 57.375 56.400 0.006 0.000 0.824 461 E CB -0.014 29.686 29.700 -0.001 0.000 0.756 461 E HN 0.424 nan 8.360 nan 0.000 0.477 462 A N 0.130 122.978 122.820 0.047 0.000 2.095 462 A HA 0.082 4.378 4.320 -0.041 0.000 0.212 462 A C 1.746 179.415 177.584 0.141 0.000 1.162 462 A CA 0.301 52.379 52.037 0.069 0.000 0.753 462 A CB 0.171 19.293 19.000 0.202 0.000 0.840 462 A HN 0.108 nan 8.150 nan 0.000 0.468 463 L N 0.062 121.366 121.223 0.134 0.000 2.693 463 L HA 0.101 4.416 4.340 -0.041 0.000 0.235 463 L C 1.152 178.056 176.870 0.056 0.000 1.127 463 L CA 0.414 55.334 54.840 0.133 0.000 0.914 463 L CB 0.145 42.290 42.059 0.143 0.000 1.193 463 L HN 0.369 nan 8.230 nan 0.000 0.502 464 D N -0.610 119.804 120.400 0.024 0.000 2.392 464 D HA -0.152 4.463 4.640 -0.041 0.000 0.228 464 D C 1.344 177.638 176.300 -0.010 0.000 1.003 464 D CA 1.293 55.297 54.000 0.007 0.000 0.917 464 D CB -0.228 40.570 40.800 -0.004 0.000 0.890 464 D HN 0.331 nan 8.370 nan 0.000 0.532 465 T N -3.025 111.510 114.554 -0.031 0.000 3.132 465 T HA 0.309 4.634 4.350 -0.041 0.000 0.274 465 T C 0.482 175.149 174.700 -0.055 0.000 1.011 465 T CA -0.561 61.510 62.100 -0.048 0.000 0.899 465 T CB -0.079 68.739 68.868 -0.083 0.000 1.089 465 T HN -0.097 nan 8.240 nan 0.000 0.543 466 V N 4.875 124.772 119.914 -0.028 0.000 2.555 466 V HA 0.345 4.440 4.120 -0.041 0.000 0.286 466 V C -1.631 174.503 176.094 0.066 0.000 1.044 466 V CA -1.599 60.703 62.300 0.003 0.000 1.026 466 V CB 0.687 32.566 31.823 0.093 0.000 0.981 466 V HN 0.420 nan 8.190 nan 0.000 0.480 467 P HA 0.364 nan 4.420 nan 0.000 0.276 467 P C -0.598 176.771 177.300 0.115 0.000 1.252 467 P CA -0.497 62.654 63.100 0.084 0.000 0.802 467 P CB 0.873 32.622 31.700 0.083 0.000 1.035 468 A N 2.357 125.201 122.820 0.040 0.000 2.520 468 A HA 0.314 4.610 4.320 -0.041 0.000 0.245 468 A C 0.604 178.168 177.584 -0.033 0.000 1.072 468 A CA 0.085 52.108 52.037 -0.022 0.000 0.761 468 A CB -0.649 18.295 19.000 -0.094 0.000 1.004 468 A HN 0.823 nan 8.150 nan 0.000 0.499 469 H N 0.631 119.625 119.070 -0.127 0.000 2.865 469 H HA 0.539 5.071 4.556 -0.040 0.000 0.372 469 H C -1.264 173.956 175.328 -0.179 0.000 1.173 469 H CA -0.747 55.202 56.048 -0.166 0.000 1.147 469 H CB 0.460 30.208 29.762 -0.024 0.000 1.805 469 H HN 0.538 nan 8.280 nan 0.000 0.553 470 Y N 0.000 120.332 120.300 0.053 0.000 2.660 470 Y HA 0.000 4.525 4.550 -0.041 0.000 0.201 470 Y CA 0.000 58.082 58.100 -0.030 0.000 1.940 470 Y CB 0.000 38.481 38.460 0.036 0.000 1.050 470 Y HN 0.000 nan 8.280 nan 0.000 0.758