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 3ohm_1_A DATA FIRST_RESID 37 DATA SEQUENCE RRELKLLLLG TGESGKSTFI KQMRIIHGSG YSDEDKRGFT KLVYQNIFTA DATA SEQUENCE MQAMIRAMDT LKIPYKYEHN KAHAQLVREV DVEKVSAFEN PYVDAIKSLW DATA SEQUENCE NDPGIQECYD RRREYQLSDS TKYYLNDLDR VADPSYLPTQ QDVLRVRVPT DATA SEQUENCE TGIIEYPFDL QSVIFRMVDV GGQRSERRKW IHCFENVTSI MFLVALSEYD DATA SEQUENCE QVLVESDNEN RMEESKALFR TIITYPWFQN SSVILFLNKK DLLEEKIMYS DATA SEQUENCE HLVDYFPEYD GPQRDAQAAR EFILKMFVDL NPDSDKIIYS HFTCATDTEN DATA SEQUENCE IRFVFAAVKD TILQLNLK 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 37 R HA 0.000 nan 4.340 nan 0.000 0.208 37 R C 0.000 176.282 176.300 -0.030 0.000 0.893 37 R CA 0.000 56.094 56.100 -0.011 0.000 0.921 37 R CB 0.000 30.288 30.300 -0.021 0.000 0.687 38 R N 1.068 121.559 120.500 -0.016 0.000 2.054 38 R HA 0.180 4.521 4.340 0.001 0.000 0.223 38 R C -0.065 176.222 176.300 -0.022 0.000 1.176 38 R CA 1.617 57.703 56.100 -0.023 0.000 0.934 38 R CB 0.113 30.408 30.300 -0.009 0.000 0.828 38 R HN 0.170 nan 8.270 nan 0.000 0.441 39 E N 0.572 120.780 120.200 0.013 0.000 2.129 39 E HA 0.282 4.633 4.350 0.001 0.000 0.268 39 E C -1.396 175.257 176.600 0.089 0.000 0.900 39 E CA -0.623 55.803 56.400 0.043 0.000 0.755 39 E CB 0.759 30.486 29.700 0.044 0.000 1.117 39 E HN 0.021 nan 8.360 nan 0.000 0.410 40 L N 3.991 125.310 121.223 0.160 0.000 2.331 40 L HA 0.467 4.808 4.340 0.001 0.000 0.275 40 L C -0.306 176.724 176.870 0.267 0.000 1.022 40 L CA -0.568 54.410 54.840 0.230 0.000 0.812 40 L CB 1.490 43.743 42.059 0.325 0.000 1.257 40 L HN 0.545 nan 8.230 nan 0.000 0.435 41 K N 3.453 123.957 120.400 0.174 0.000 2.339 41 K HA 0.706 5.027 4.320 0.001 0.000 0.264 41 K C -1.433 175.212 176.600 0.075 0.000 0.986 41 K CA -0.432 55.933 56.287 0.129 0.000 0.866 41 K CB 0.792 33.354 32.500 0.104 0.000 1.103 41 K HN 0.543 nan 8.250 nan 0.000 0.441 42 L N 4.613 125.857 121.223 0.035 0.000 2.334 42 L HA 0.579 4.920 4.340 0.001 0.000 0.270 42 L C -0.448 176.394 176.870 -0.047 0.000 1.018 42 L CA -1.340 53.471 54.840 -0.049 0.000 0.811 42 L CB 1.309 43.285 42.059 -0.138 0.000 1.271 42 L HN 0.534 nan 8.230 nan 0.000 0.443 43 L N 2.482 123.640 121.223 -0.108 0.000 2.362 43 L HA 0.505 4.846 4.340 0.001 0.000 0.275 43 L C -0.761 176.001 176.870 -0.180 0.000 0.998 43 L CA -0.514 54.241 54.840 -0.142 0.000 0.820 43 L CB 2.564 44.501 42.059 -0.204 0.000 1.270 43 L HN 0.435 nan 8.230 nan 0.000 0.415 44 L N 4.890 126.008 121.223 -0.175 0.000 2.262 44 L HA 0.529 4.870 4.340 0.001 0.000 0.288 44 L C -0.577 176.120 176.870 -0.288 0.000 1.035 44 L CA -0.097 54.621 54.840 -0.203 0.000 0.820 44 L CB 0.892 42.871 42.059 -0.133 0.000 1.204 44 L HN 0.472 nan 8.230 nan 0.000 0.424 45 L N 3.000 124.030 121.223 -0.322 0.000 2.257 45 L HA 0.986 5.327 4.340 0.001 0.000 0.257 45 L C 0.080 176.633 176.870 -0.529 0.000 1.033 45 L CA -0.913 53.667 54.840 -0.433 0.000 0.835 45 L CB 2.180 44.012 42.059 -0.379 0.000 1.398 45 L HN 0.615 nan 8.230 nan 0.000 0.429 46 G N -0.452 108.077 108.800 -0.452 0.000 2.337 46 G HA2 0.295 4.256 3.960 0.001 0.000 0.310 46 G HA3 0.295 4.256 3.960 0.001 0.000 0.310 46 G C -0.833 174.070 174.900 0.005 0.000 1.534 46 G CA -0.340 44.411 45.100 -0.582 0.000 0.982 46 G HN 0.714 nan 8.290 nan 0.000 0.672 47 T N -0.699 113.873 114.554 0.030 0.000 2.766 47 T HA 0.593 4.944 4.350 0.001 0.000 0.295 47 T C 1.358 176.108 174.700 0.083 0.000 1.024 47 T CA 0.514 62.684 62.100 0.118 0.000 1.018 47 T CB 1.047 69.995 68.868 0.132 0.000 1.002 47 T HN 2.001 nan 8.240 nan 0.000 0.532 48 G N -0.195 108.657 108.800 0.088 0.000 2.464 48 G HA2 0.228 4.189 3.960 0.001 0.000 0.231 48 G HA3 0.228 4.189 3.960 0.001 0.000 0.231 48 G C 0.123 175.052 174.900 0.049 0.000 1.267 48 G CA -0.262 44.880 45.100 0.071 0.000 0.863 48 G HN 0.987 nan 8.290 nan 0.000 0.559 49 E N -0.301 119.924 120.200 0.042 0.000 2.586 49 E HA -0.292 4.059 4.350 0.001 0.000 0.259 49 E C 1.671 178.278 176.600 0.012 0.000 1.107 49 E CA 0.667 57.083 56.400 0.027 0.000 0.754 49 E CB -1.493 28.221 29.700 0.024 0.000 1.335 49 E HN 0.641 nan 8.360 nan 0.000 0.411 50 S N -1.821 113.881 115.700 0.003 0.000 2.439 50 S HA 0.265 4.736 4.470 0.001 0.000 0.224 50 S C 1.603 176.191 174.600 -0.020 0.000 1.029 50 S CA 0.573 58.762 58.200 -0.018 0.000 0.946 50 S CB 1.096 64.260 63.200 -0.059 0.000 0.797 50 S HN 0.746 nan 8.310 nan 0.000 0.504 51 G N 0.883 109.676 108.800 -0.012 0.000 2.870 51 G HA2 -0.102 3.859 3.960 0.001 0.000 0.216 51 G HA3 -0.102 3.859 3.960 0.001 0.000 0.216 51 G C 0.702 175.619 174.900 0.027 0.000 0.973 51 G CA 0.072 45.172 45.100 0.001 0.000 0.807 51 G HN 0.349 nan 8.290 nan 0.000 0.573 52 K N 1.062 121.467 120.400 0.008 0.000 2.032 52 K HA -0.151 4.169 4.320 0.001 0.000 0.218 52 K C 2.563 179.211 176.600 0.079 0.000 1.054 52 K CA 2.121 58.419 56.287 0.018 0.000 0.941 52 K CB -0.329 32.164 32.500 -0.011 0.000 0.720 52 K HN 0.279 nan 8.250 nan 0.000 0.449 53 S N 0.412 116.152 115.700 0.066 0.000 2.383 53 S HA -0.111 4.360 4.470 0.001 0.000 0.227 53 S C 2.050 176.669 174.600 0.032 0.000 1.026 53 S CA 1.669 59.911 58.200 0.070 0.000 0.981 53 S CB -0.424 62.827 63.200 0.084 0.000 0.818 53 S HN 0.361 nan 8.310 nan 0.000 0.472 54 T N 2.141 116.702 114.554 0.012 0.000 2.635 54 T HA -0.152 4.198 4.350 0.001 0.000 0.267 54 T C 1.414 176.073 174.700 -0.068 0.000 1.040 54 T CA 1.497 63.570 62.100 -0.044 0.000 1.156 54 T CB -0.648 68.185 68.868 -0.058 0.000 0.863 54 T HN 0.373 nan 8.240 nan 0.000 0.430 55 F N 1.898 121.754 119.950 -0.157 0.000 2.063 55 F HA -0.199 4.329 4.527 0.001 0.000 0.298 55 F C 2.082 177.740 175.800 -0.236 0.000 1.109 55 F CA 1.187 59.057 58.000 -0.217 0.000 1.212 55 F CB -0.412 38.457 39.000 -0.219 0.000 0.973 55 F HN 0.030 nan 8.300 nan 0.000 0.480 56 I N 0.471 121.070 120.570 0.049 0.000 2.248 56 I HA -0.339 3.832 4.170 0.001 0.000 0.248 56 I C 2.228 178.216 176.117 -0.214 0.000 1.107 56 I CA 1.671 62.925 61.300 -0.078 0.000 1.373 56 I CB -1.303 36.627 38.000 -0.116 0.000 1.055 56 I HN 0.296 nan 8.210 nan 0.000 0.418 57 K N 0.117 120.422 120.400 -0.158 0.000 2.025 57 K HA -0.155 4.166 4.320 0.001 0.000 0.207 57 K C 2.055 178.544 176.600 -0.185 0.000 1.049 57 K CA 0.868 57.106 56.287 -0.082 0.000 0.933 57 K CB -0.141 32.342 32.500 -0.029 0.000 0.714 57 K HN 0.338 nan 8.250 nan 0.000 0.438 58 Q N 0.221 119.824 119.800 -0.329 0.000 2.135 58 Q HA -0.118 4.223 4.340 0.001 0.000 0.204 58 Q C 2.034 177.725 176.000 -0.515 0.000 0.981 58 Q CA 1.178 56.728 55.803 -0.422 0.000 0.856 58 Q CB -0.180 28.217 28.738 -0.568 0.000 0.902 58 Q HN 0.354 nan 8.270 nan 0.000 0.425 59 M N -0.154 119.038 119.600 -0.680 0.000 2.279 59 M HA -0.127 4.354 4.480 0.001 0.000 0.264 59 M C 2.014 177.871 176.300 -0.738 0.000 1.062 59 M CA 1.241 56.036 55.300 -0.841 0.000 1.099 59 M CB -0.809 31.003 32.600 -1.313 0.000 1.394 59 M HN 0.167 nan 8.290 nan 0.000 0.426 60 R N 0.286 120.525 120.500 -0.434 0.000 2.093 60 R HA 0.006 4.347 4.340 0.001 0.000 0.224 60 R C 2.068 178.237 176.300 -0.219 0.000 1.101 60 R CA 0.810 56.794 56.100 -0.194 0.000 0.979 60 R CB -0.008 30.186 30.300 -0.176 0.000 0.877 60 R HN 0.235 nan 8.270 nan 0.000 0.441 61 I N 0.431 120.875 120.570 -0.209 0.000 2.202 61 I HA -0.259 3.912 4.170 0.001 0.000 0.242 61 I C 2.051 178.042 176.117 -0.209 0.000 1.091 61 I CA 1.358 62.561 61.300 -0.162 0.000 1.368 61 I CB -0.061 37.871 38.000 -0.113 0.000 1.058 61 I HN 0.165 nan 8.210 nan 0.000 0.410 62 I N -0.784 119.602 120.570 -0.307 0.000 2.333 62 I HA -0.206 3.964 4.170 0.001 0.000 0.246 62 I C 1.532 177.331 176.117 -0.531 0.000 1.106 62 I CA 1.223 62.254 61.300 -0.448 0.000 1.411 62 I CB -0.152 37.507 38.000 -0.569 0.000 1.082 62 I HN 0.306 nan 8.210 nan 0.000 0.420 63 H N -0.649 118.328 119.070 -0.156 0.000 2.916 63 H HA 0.410 4.966 4.556 0.001 0.000 0.262 63 H C 0.604 175.955 175.328 0.039 0.000 1.178 63 H CA 0.269 56.285 56.048 -0.052 0.000 1.090 63 H CB 0.834 30.575 29.762 -0.035 0.000 1.657 63 H HN 0.267 nan 8.280 nan 0.000 0.601 64 G N 0.175 109.031 108.800 0.094 0.000 3.262 64 G HA2 0.205 4.165 3.960 0.001 0.000 0.229 64 G HA3 0.205 4.165 3.960 0.001 0.000 0.229 64 G C 0.664 175.580 174.900 0.028 0.000 1.280 64 G CA -0.063 45.140 45.100 0.172 0.000 0.951 64 G HN 0.118 nan 8.290 nan 0.000 0.589 65 S N -0.615 115.083 115.700 -0.004 0.000 2.607 65 S HA 0.373 4.843 4.470 0.001 0.000 0.224 65 S C 1.532 176.050 174.600 -0.137 0.000 0.969 65 S CA 0.776 58.942 58.200 -0.057 0.000 0.927 65 S CB -0.824 62.347 63.200 -0.049 0.000 0.772 65 S HN 2.261 nan 8.310 nan 0.000 0.533 66 G N 0.994 109.662 108.800 -0.221 0.000 2.633 66 G HA2 -0.261 3.700 3.960 0.001 0.000 0.263 66 G HA3 -0.261 3.700 3.960 0.001 0.000 0.263 66 G C -0.816 173.787 174.900 -0.496 0.000 1.310 66 G CA 0.074 44.992 45.100 -0.304 0.000 0.914 66 G HN 0.498 nan 8.290 nan 0.000 0.569 67 Y N 1.117 121.403 120.300 -0.023 0.000 2.332 67 Y HA 0.580 5.131 4.550 0.001 0.000 0.326 67 Y C 1.024 176.919 175.900 -0.009 0.000 0.978 67 Y CA -0.133 57.961 58.100 -0.009 0.000 1.205 67 Y CB 1.726 40.160 38.460 -0.043 0.000 1.131 67 Y HN 0.943 nan 8.280 nan 0.000 0.462 68 S N 0.325 116.100 115.700 0.125 0.000 2.641 68 S HA 0.150 4.620 4.470 0.001 0.000 0.261 68 S C 0.639 175.289 174.600 0.084 0.000 1.257 68 S CA -0.449 57.797 58.200 0.076 0.000 0.983 68 S CB 0.901 64.131 63.200 0.049 0.000 0.990 68 S HN 0.589 nan 8.310 nan 0.000 0.572 69 D N 0.385 120.812 120.400 0.045 0.000 2.117 69 D HA -0.071 4.570 4.640 0.001 0.000 0.198 69 D C 1.800 178.122 176.300 0.036 0.000 0.982 69 D CA 1.139 55.156 54.000 0.027 0.000 0.828 69 D CB -0.373 40.432 40.800 0.009 0.000 0.967 69 D HN 0.706 nan 8.370 nan 0.000 0.464 70 E N 0.532 120.756 120.200 0.040 0.000 2.153 70 E HA -0.163 4.187 4.350 0.001 0.000 0.194 70 E C 1.183 177.825 176.600 0.069 0.000 0.988 70 E CA 0.791 57.215 56.400 0.039 0.000 0.811 70 E CB 0.179 29.898 29.700 0.031 0.000 0.746 70 E HN 0.265 nan 8.360 nan 0.000 0.466 71 D N 0.569 121.041 120.400 0.119 0.000 2.084 71 D HA -0.135 4.506 4.640 0.001 0.000 0.196 71 D C 1.896 178.357 176.300 0.269 0.000 0.985 71 D CA 1.024 55.160 54.000 0.226 0.000 0.826 71 D CB -0.159 40.854 40.800 0.354 0.000 0.978 71 D HN 0.121 nan 8.370 nan 0.000 0.456 72 K N 0.498 121.008 120.400 0.184 0.000 2.074 72 K HA -0.150 4.171 4.320 0.001 0.000 0.209 72 K C 2.220 178.875 176.600 0.091 0.000 1.048 72 K CA 0.899 57.249 56.287 0.105 0.000 0.926 72 K CB -0.065 32.421 32.500 -0.024 0.000 0.713 72 K HN -0.026 nan 8.250 nan 0.000 0.444 73 R N 0.285 120.805 120.500 0.035 0.000 2.120 73 R HA -0.110 4.231 4.340 0.001 0.000 0.234 73 R C 2.257 178.544 176.300 -0.021 0.000 1.123 73 R CA 1.397 57.489 56.100 -0.015 0.000 0.975 73 R CB -0.390 29.904 30.300 -0.009 0.000 0.866 73 R HN 0.337 nan 8.270 nan 0.000 0.446 74 G N -0.965 107.826 108.800 -0.015 0.000 2.527 74 G HA2 -0.222 3.739 3.960 0.001 0.000 0.219 74 G HA3 -0.222 3.739 3.960 0.001 0.000 0.219 74 G C 0.885 175.615 174.900 -0.283 0.000 1.117 74 G CA 0.431 45.444 45.100 -0.144 0.000 0.759 74 G HN 0.295 nan 8.290 nan 0.000 0.556 75 F N 0.306 120.191 119.950 -0.108 0.000 2.731 75 F HA 0.156 4.684 4.527 0.002 0.000 0.298 75 F C 2.658 178.344 175.800 -0.190 0.000 1.106 75 F CA 0.537 58.458 58.000 -0.132 0.000 1.329 75 F CB 0.014 38.929 39.000 -0.143 0.000 1.100 75 F HN -0.026 nan 8.300 nan 0.000 0.592 76 T N 0.441 114.937 114.554 -0.096 0.000 2.570 76 T HA -0.324 4.027 4.350 0.001 0.000 0.266 76 T C 2.124 176.478 174.700 -0.576 0.000 1.071 76 T CA 1.857 63.766 62.100 -0.319 0.000 1.172 76 T CB -0.310 68.397 68.868 -0.269 0.000 0.864 76 T HN 0.164 nan 8.240 nan 0.000 0.421 77 K N 0.266 120.476 120.400 -0.317 0.000 2.089 77 K HA -0.184 4.137 4.320 0.001 0.000 0.210 77 K C 2.179 178.713 176.600 -0.110 0.000 1.048 77 K CA 1.386 57.593 56.287 -0.133 0.000 0.926 77 K CB -0.303 32.170 32.500 -0.045 0.000 0.714 77 K HN 0.135 nan 8.250 nan 0.000 0.448 78 L N 0.643 121.794 121.223 -0.120 0.000 1.994 78 L HA -0.180 4.161 4.340 0.001 0.000 0.208 78 L C 2.444 179.236 176.870 -0.129 0.000 1.071 78 L CA 1.227 56.025 54.840 -0.069 0.000 0.745 78 L CB -0.977 41.081 42.059 -0.001 0.000 0.892 78 L HN 0.007 nan 8.230 nan 0.000 0.431 79 V N -1.348 118.445 119.914 -0.203 0.000 2.332 79 V HA -0.329 3.791 4.120 0.001 0.000 0.248 79 V C 2.394 178.256 176.094 -0.386 0.000 1.055 79 V CA 1.536 63.600 62.300 -0.394 0.000 1.038 79 V CB -0.768 30.864 31.823 -0.318 0.000 0.651 79 V HN 0.317 nan 8.190 nan 0.000 0.450 80 Y N 0.583 120.734 120.300 -0.249 0.000 2.200 80 Y HA -0.206 4.345 4.550 0.001 0.000 0.290 80 Y C 2.657 178.413 175.900 -0.239 0.000 1.137 80 Y CA 1.092 58.972 58.100 -0.366 0.000 1.163 80 Y CB -1.154 37.221 38.460 -0.142 0.000 0.988 80 Y HN 0.310 nan 8.280 nan 0.000 0.518 81 Q N -0.040 119.812 119.800 0.085 0.000 2.181 81 Q HA -0.196 4.145 4.340 0.001 0.000 0.205 81 Q C 1.970 177.981 176.000 0.017 0.000 0.980 81 Q CA 1.402 57.267 55.803 0.103 0.000 0.862 81 Q CB -0.312 28.455 28.738 0.050 0.000 0.905 81 Q HN 0.588 nan 8.270 nan 0.000 0.429 82 N N -0.031 118.603 118.700 -0.109 0.000 2.188 82 N HA -0.096 4.645 4.740 0.001 0.000 0.184 82 N C 1.734 177.168 175.510 -0.128 0.000 1.018 82 N CA 0.795 53.780 53.050 -0.109 0.000 0.858 82 N CB 0.029 38.402 38.487 -0.191 0.000 0.989 82 N HN 0.236 nan 8.380 nan 0.000 0.426 83 I N 0.315 120.712 120.570 -0.289 0.000 2.252 83 I HA -0.239 3.932 4.170 0.001 0.000 0.245 83 I C 1.709 177.667 176.117 -0.265 0.000 1.102 83 I CA 1.033 62.117 61.300 -0.360 0.000 1.385 83 I CB -0.321 37.282 38.000 -0.662 0.000 1.064 83 I HN 0.012 nan 8.210 nan 0.000 0.414 84 F N 1.543 121.394 119.950 -0.165 0.000 2.069 84 F HA -0.227 4.302 4.527 0.003 0.000 0.298 84 F C 2.820 178.603 175.800 -0.028 0.000 1.113 84 F CA 1.934 59.884 58.000 -0.084 0.000 1.214 84 F CB -1.329 37.614 39.000 -0.096 0.000 0.978 84 F HN 0.003 nan 8.300 nan 0.000 0.474 85 T N 0.036 114.694 114.554 0.174 0.000 2.665 85 T HA -0.267 4.083 4.350 0.001 0.000 0.268 85 T C 2.237 177.004 174.700 0.112 0.000 1.035 85 T CA 1.534 63.706 62.100 0.120 0.000 1.151 85 T CB -0.894 68.026 68.868 0.087 0.000 0.862 85 T HN 0.301 nan 8.240 nan 0.000 0.438 86 A N 1.163 124.032 122.820 0.081 0.000 1.908 86 A HA -0.085 4.235 4.320 0.001 0.000 0.218 86 A C 2.245 179.907 177.584 0.131 0.000 1.181 86 A CA 1.973 54.072 52.037 0.104 0.000 0.627 86 A CB -0.632 18.403 19.000 0.059 0.000 0.818 86 A HN 0.412 nan 8.150 nan 0.000 0.445 87 M N -0.294 119.367 119.600 0.101 0.000 2.349 87 M HA -0.050 4.431 4.480 0.001 0.000 0.266 87 M C 1.990 178.391 176.300 0.167 0.000 1.076 87 M CA 1.418 56.801 55.300 0.138 0.000 1.126 87 M CB -0.593 32.069 32.600 0.104 0.000 1.392 87 M HN 0.528 nan 8.290 nan 0.000 0.440 88 Q N -0.514 119.384 119.800 0.163 0.000 1.990 88 Q HA -0.084 4.256 4.340 0.001 0.000 0.200 88 Q C 2.176 178.244 176.000 0.113 0.000 0.980 88 Q CA 1.725 57.613 55.803 0.141 0.000 0.832 88 Q CB -0.523 28.292 28.738 0.128 0.000 0.897 88 Q HN 0.642 nan 8.270 nan 0.000 0.427 89 A N 1.101 123.995 122.820 0.123 0.000 1.903 89 A HA -0.256 4.065 4.320 0.001 0.000 0.219 89 A C 2.070 179.695 177.584 0.067 0.000 1.191 89 A CA 1.958 54.069 52.037 0.124 0.000 0.638 89 A CB -0.657 18.463 19.000 0.201 0.000 0.823 89 A HN 0.345 nan 8.150 nan 0.000 0.451 90 M N -1.241 118.439 119.600 0.133 0.000 2.394 90 M HA 0.010 4.491 4.480 0.001 0.000 0.264 90 M C 1.926 178.229 176.300 0.005 0.000 1.073 90 M CA 0.959 56.301 55.300 0.069 0.000 1.111 90 M CB -0.293 32.444 32.600 0.228 0.000 1.401 90 M HN 0.428 nan 8.290 nan 0.000 0.448 91 I N -0.278 120.338 120.570 0.076 0.000 2.286 91 I HA -0.269 3.901 4.170 0.001 0.000 0.245 91 I C 2.483 178.625 176.117 0.042 0.000 1.104 91 I CA 1.114 62.482 61.300 0.114 0.000 1.397 91 I CB -0.246 37.859 38.000 0.175 0.000 1.072 91 I HN 0.236 nan 8.210 nan 0.000 0.417 92 R N 0.890 121.388 120.500 -0.003 0.000 2.080 92 R HA -0.185 4.156 4.340 0.001 0.000 0.236 92 R C 2.442 178.657 176.300 -0.141 0.000 1.137 92 R CA 1.565 57.638 56.100 -0.045 0.000 0.943 92 R CB -0.939 29.337 30.300 -0.041 0.000 0.846 92 R HN 0.350 nan 8.270 nan 0.000 0.431 93 A N 1.990 124.626 122.820 -0.307 0.000 1.944 93 A HA -0.269 4.052 4.320 0.001 0.000 0.222 93 A C 2.279 179.693 177.584 -0.283 0.000 1.237 93 A CA 2.200 53.926 52.037 -0.518 0.000 0.668 93 A CB -0.595 17.832 19.000 -0.954 0.000 0.830 93 A HN 0.214 nan 8.150 nan 0.000 0.471 94 M N -0.760 118.709 119.600 -0.218 0.000 2.149 94 M HA -0.148 4.332 4.480 0.001 0.000 0.261 94 M C 1.487 177.712 176.300 -0.126 0.000 1.064 94 M CA 1.612 56.782 55.300 -0.217 0.000 1.102 94 M CB -1.363 31.028 32.600 -0.349 0.000 1.369 94 M HN 0.417 nan 8.290 nan 0.000 0.408 95 D N 0.092 120.453 120.400 -0.066 0.000 2.092 95 D HA -0.070 4.571 4.640 0.001 0.000 0.203 95 D C 1.936 178.211 176.300 -0.042 0.000 0.978 95 D CA 1.791 55.775 54.000 -0.026 0.000 0.861 95 D CB -0.690 40.112 40.800 0.003 0.000 1.005 95 D HN 0.221 nan 8.370 nan 0.000 0.450 96 T N 1.901 116.424 114.554 -0.052 0.000 2.624 96 T HA -0.189 4.161 4.350 0.001 0.000 0.266 96 T C 2.033 176.711 174.700 -0.038 0.000 1.050 96 T CA 1.184 63.260 62.100 -0.041 0.000 1.163 96 T CB -0.539 68.299 68.868 -0.050 0.000 0.861 96 T HN 0.140 nan 8.240 nan 0.000 0.443 97 L N 0.103 121.289 121.223 -0.061 0.000 2.554 97 L HA 0.170 4.511 4.340 0.001 0.000 0.226 97 L C 0.407 177.251 176.870 -0.043 0.000 1.137 97 L CA 0.222 55.038 54.840 -0.040 0.000 0.863 97 L CB -0.530 41.507 42.059 -0.037 0.000 0.985 97 L HN 0.309 nan 8.230 nan 0.000 0.451 98 K N 1.264 121.633 120.400 -0.053 0.000 3.585 98 K HA -0.139 4.182 4.320 0.001 0.000 0.275 98 K C -0.683 175.879 176.600 -0.063 0.000 1.026 98 K CA 0.445 56.705 56.287 -0.044 0.000 0.800 98 K CB -1.636 30.850 32.500 -0.023 0.000 1.401 98 K HN 0.282 nan 8.250 nan 0.000 0.453 99 I N 2.102 122.608 120.570 -0.107 0.000 2.378 99 I HA 0.298 4.469 4.170 0.001 0.000 0.291 99 I C -1.812 174.194 176.117 -0.186 0.000 0.992 99 I CA -2.465 58.752 61.300 -0.138 0.000 1.154 99 I CB 1.475 39.375 38.000 -0.166 0.000 1.315 99 I HN -0.005 nan 8.210 nan 0.000 0.448 100 P HA 0.113 nan 4.420 nan 0.000 0.282 100 P C -1.088 176.126 177.300 -0.143 0.000 1.262 100 P CA -0.186 62.863 63.100 -0.086 0.000 0.773 100 P CB 0.265 31.945 31.700 -0.033 0.000 0.879 101 Y N 1.994 122.256 120.300 -0.064 0.000 2.805 101 Y HA -0.092 4.459 4.550 0.002 0.000 0.331 101 Y C 2.055 177.878 175.900 -0.128 0.000 1.241 101 Y CA 0.319 58.364 58.100 -0.092 0.000 1.546 101 Y CB 0.263 38.686 38.460 -0.061 0.000 1.248 101 Y HN 0.376 nan 8.280 nan 0.000 0.559 102 K N 2.233 122.548 120.400 -0.141 0.000 2.148 102 K HA -0.083 4.238 4.320 0.001 0.000 0.204 102 K C -0.907 175.591 176.600 -0.170 0.000 1.050 102 K CA 1.271 57.384 56.287 -0.290 0.000 0.942 102 K CB 0.011 32.125 32.500 -0.644 0.000 0.724 102 K HN 0.524 nan 8.250 nan 0.000 0.446 103 Y N 0.621 120.946 120.300 0.042 0.000 2.341 103 Y HA 0.245 4.796 4.550 0.001 0.000 0.338 103 Y C 0.962 176.831 175.900 -0.052 0.000 0.965 103 Y CA -1.599 56.506 58.100 0.009 0.000 1.108 103 Y CB 1.640 40.088 38.460 -0.020 0.000 1.180 103 Y HN 0.039 nan 8.280 nan 0.000 0.458 104 E N 1.826 122.121 120.200 0.159 0.000 2.058 104 E HA -0.280 4.071 4.350 0.001 0.000 0.194 104 E C 1.781 178.362 176.600 -0.032 0.000 0.997 104 E CA 2.381 58.814 56.400 0.054 0.000 0.801 104 E CB -0.173 29.567 29.700 0.068 0.000 0.746 104 E HN 0.879 nan 8.360 nan 0.000 0.450 105 H N -0.628 118.433 119.070 -0.016 0.000 2.489 105 H HA 0.008 4.565 4.556 0.001 0.000 0.295 105 H C 1.471 176.672 175.328 -0.211 0.000 1.082 105 H CA 1.549 57.520 56.048 -0.128 0.000 1.295 105 H CB -0.319 29.371 29.762 -0.119 0.000 1.380 105 H HN 0.120 nan 8.280 nan 0.000 0.548 106 N N 0.858 119.208 118.700 -0.583 0.000 2.459 106 N HA -0.081 4.660 4.740 0.001 0.000 0.181 106 N C 1.220 176.467 175.510 -0.439 0.000 1.046 106 N CA 0.813 53.660 53.050 -0.338 0.000 0.904 106 N CB -0.007 38.398 38.487 -0.136 0.000 0.964 106 N HN 0.587 nan 8.380 nan 0.000 0.444 107 K N 0.797 120.914 120.400 -0.472 0.000 2.097 107 K HA -0.002 4.318 4.320 0.001 0.000 0.205 107 K C 2.064 178.482 176.600 -0.304 0.000 1.050 107 K CA 1.105 57.080 56.287 -0.521 0.000 0.938 107 K CB -0.026 32.287 32.500 -0.312 0.000 0.718 107 K HN 0.073 nan 8.250 nan 0.000 0.442 108 A N 1.390 124.064 122.820 -0.244 0.000 1.858 108 A HA -0.207 4.114 4.320 0.001 0.000 0.216 108 A C 1.771 179.299 177.584 -0.093 0.000 1.190 108 A CA 1.553 53.484 52.037 -0.176 0.000 0.617 108 A CB -1.054 17.821 19.000 -0.208 0.000 0.827 108 A HN 0.369 nan 8.150 nan 0.000 0.443 109 H N -0.472 118.568 119.070 -0.050 0.000 2.357 109 H HA -0.143 4.413 4.556 0.001 0.000 0.296 109 H C 2.449 177.778 175.328 0.002 0.000 1.108 109 H CA 1.102 57.146 56.048 -0.007 0.000 1.273 109 H CB -0.071 29.702 29.762 0.018 0.000 1.367 109 H HN 0.567 nan 8.280 nan 0.000 0.498 110 A N 0.656 123.491 122.820 0.025 0.000 1.940 110 A HA -0.275 4.046 4.320 0.001 0.000 0.219 110 A C 2.261 179.879 177.584 0.057 0.000 1.176 110 A CA 1.907 53.956 52.037 0.019 0.000 0.631 110 A CB -0.424 18.463 19.000 -0.189 0.000 0.814 110 A HN 0.341 nan 8.150 nan 0.000 0.446 111 Q N -0.990 118.818 119.800 0.014 0.000 2.123 111 Q HA -0.051 4.289 4.340 0.001 0.000 0.199 111 Q C 1.826 177.875 176.000 0.082 0.000 0.966 111 Q CA 1.133 56.958 55.803 0.037 0.000 0.845 111 Q CB -0.430 28.308 28.738 0.001 0.000 0.907 111 Q HN 0.474 nan 8.270 nan 0.000 0.439 112 L N -0.535 120.750 121.223 0.104 0.000 1.971 112 L HA -0.174 4.167 4.340 0.001 0.000 0.215 112 L C 2.084 179.114 176.870 0.267 0.000 1.072 112 L CA 1.895 56.831 54.840 0.160 0.000 0.758 112 L CB -1.063 41.076 42.059 0.133 0.000 0.889 112 L HN 0.179 nan 8.230 nan 0.000 0.433 113 V N 0.801 120.889 119.914 0.289 0.000 2.453 113 V HA -0.228 3.893 4.120 0.001 0.000 0.247 113 V C 2.695 178.921 176.094 0.220 0.000 1.048 113 V CA 1.830 64.340 62.300 0.350 0.000 1.049 113 V CB -0.988 31.050 31.823 0.358 0.000 0.672 113 V HN 0.637 nan 8.190 nan 0.000 0.457 114 R N 0.873 121.471 120.500 0.163 0.000 2.237 114 R HA -0.133 4.207 4.340 0.001 0.000 0.219 114 R C 1.675 178.019 176.300 0.072 0.000 1.080 114 R CA 1.746 57.914 56.100 0.114 0.000 0.995 114 R CB -0.375 29.984 30.300 0.099 0.000 0.875 114 R HN 0.543 nan 8.270 nan 0.000 0.462 115 E N 0.954 121.198 120.200 0.074 0.000 2.299 115 E HA 0.052 4.402 4.350 0.001 0.000 0.193 115 E C 0.050 176.644 176.600 -0.010 0.000 0.998 115 E CA 0.105 56.529 56.400 0.039 0.000 0.851 115 E CB 0.420 30.154 29.700 0.057 0.000 0.795 115 E HN 0.050 nan 8.360 nan 0.000 0.492 116 V N 2.676 122.559 119.914 -0.052 0.000 2.788 116 V HA -0.082 4.038 4.120 0.001 0.000 0.307 116 V C 0.227 176.196 176.094 -0.209 0.000 1.069 116 V CA 0.227 62.386 62.300 -0.235 0.000 1.173 116 V CB 0.629 32.094 31.823 -0.597 0.000 0.925 116 V HN 0.134 nan 8.190 nan 0.000 0.492 117 D N 3.929 124.204 120.400 -0.208 0.000 2.396 117 D HA 0.201 4.842 4.640 0.001 0.000 0.225 117 D C 0.807 176.988 176.300 -0.199 0.000 1.121 117 D CA -0.299 53.611 54.000 -0.151 0.000 0.853 117 D CB 1.668 42.410 40.800 -0.097 0.000 1.043 117 D HN 0.192 nan 8.370 nan 0.000 0.500 118 V N 4.155 123.971 119.914 -0.163 0.000 2.392 118 V HA -0.251 3.870 4.120 0.001 0.000 0.249 118 V C 2.075 178.114 176.094 -0.093 0.000 1.059 118 V CA 1.713 63.924 62.300 -0.148 0.000 1.051 118 V CB -0.610 31.187 31.823 -0.043 0.000 0.658 118 V HN 0.541 nan 8.190 nan 0.000 0.455 119 E N 0.213 120.373 120.200 -0.066 0.000 2.130 119 E HA -0.230 4.120 4.350 0.001 0.000 0.196 119 E C 2.153 178.725 176.600 -0.047 0.000 0.998 119 E CA 1.351 57.725 56.400 -0.043 0.000 0.806 119 E CB -0.202 29.479 29.700 -0.033 0.000 0.738 119 E HN 0.564 nan 8.360 nan 0.000 0.459 120 K N 0.023 120.379 120.400 -0.073 0.000 2.379 120 K HA 0.106 4.427 4.320 0.001 0.000 0.194 120 K C -0.237 176.322 176.600 -0.067 0.000 1.031 120 K CA -0.072 56.177 56.287 -0.064 0.000 1.037 120 K CB 0.696 33.154 32.500 -0.071 0.000 0.824 120 K HN -0.050 nan 8.250 nan 0.000 0.516 121 V N 2.665 122.520 119.914 -0.097 0.000 2.458 121 V HA -0.087 4.034 4.120 0.001 0.000 0.287 121 V C 0.984 177.120 176.094 0.070 0.000 1.009 121 V CA 0.740 63.004 62.300 -0.058 0.000 1.091 121 V CB 0.807 32.589 31.823 -0.069 0.000 0.960 121 V HN 0.322 nan 8.190 nan 0.000 0.476 122 S N 2.462 118.225 115.700 0.104 0.000 2.687 122 S HA 0.638 5.109 4.470 0.001 0.000 0.247 122 S C 0.310 175.079 174.600 0.281 0.000 1.050 122 S CA 0.282 58.584 58.200 0.170 0.000 1.063 122 S CB 0.821 64.078 63.200 0.094 0.000 1.039 122 S HN 1.052 nan 8.310 nan 0.000 0.580 123 A N 1.204 124.146 122.820 0.202 0.000 2.556 123 A HA 0.791 5.111 4.320 0.001 0.000 0.294 123 A C -2.006 175.542 177.584 -0.059 0.000 1.091 123 A CA -0.566 51.531 52.037 0.100 0.000 0.704 123 A CB 1.319 20.369 19.000 0.083 0.000 1.300 123 A HN 0.355 nan 8.150 nan 0.000 0.406 124 F N 1.266 120.867 119.950 -0.582 0.000 2.532 124 F HA 0.601 5.128 4.527 0.000 0.000 0.365 124 F C -0.300 175.340 175.800 -0.268 0.000 1.112 124 F CA -0.607 57.041 58.000 -0.586 0.000 1.082 124 F CB 0.804 39.016 39.000 -1.312 0.000 1.319 124 F HN 0.692 nan 8.300 nan 0.000 0.457 125 E N 2.204 122.287 120.200 -0.195 0.000 2.429 125 E HA 0.327 4.677 4.350 0.001 0.000 0.276 125 E C -1.052 175.512 176.600 -0.060 0.000 0.953 125 E CA -1.397 54.913 56.400 -0.149 0.000 0.787 125 E CB 1.419 31.108 29.700 -0.018 0.000 1.307 125 E HN 0.340 nan 8.360 nan 0.000 0.458 126 N N 1.543 120.179 118.700 -0.106 0.000 2.453 126 N HA 0.089 4.830 4.740 0.001 0.000 0.253 126 N C -1.942 173.513 175.510 -0.090 0.000 1.252 126 N CA -0.869 52.114 53.050 -0.112 0.000 0.917 126 N CB 0.186 38.605 38.487 -0.113 0.000 1.117 126 N HN 0.256 nan 8.380 nan 0.000 0.442 127 P HA 0.104 nan 4.420 nan 0.000 0.253 127 P C 0.067 177.188 177.300 -0.300 0.000 1.260 127 P CA 0.482 63.420 63.100 -0.270 0.000 0.800 127 P CB 0.110 31.637 31.700 -0.289 0.000 1.162 128 Y N -0.515 119.768 120.300 -0.029 0.000 2.153 128 Y HA -0.133 4.416 4.550 -0.001 0.000 0.289 128 Y C 2.489 178.313 175.900 -0.127 0.000 1.127 128 Y CA 0.780 58.896 58.100 0.027 0.000 1.131 128 Y CB -1.427 37.168 38.460 0.226 0.000 0.995 128 Y HN -0.271 nan 8.280 nan 0.000 0.505 129 V N 0.530 120.288 119.914 -0.260 0.000 2.278 129 V HA -0.336 3.785 4.120 0.001 0.000 0.251 129 V C 1.733 177.703 176.094 -0.207 0.000 1.062 129 V CA 2.354 64.362 62.300 -0.487 0.000 1.038 129 V CB -0.581 30.833 31.823 -0.682 0.000 0.646 129 V HN 0.376 nan 8.190 nan 0.000 0.447 130 D N -0.133 120.156 120.400 -0.185 0.000 2.183 130 D HA -0.022 4.619 4.640 0.001 0.000 0.203 130 D C 2.171 178.313 176.300 -0.264 0.000 0.969 130 D CA 1.384 55.285 54.000 -0.165 0.000 0.842 130 D CB -0.328 40.394 40.800 -0.130 0.000 0.957 130 D HN 0.447 nan 8.370 nan 0.000 0.484 131 A N 0.639 123.272 122.820 -0.312 0.000 1.873 131 A HA -0.112 4.208 4.320 0.001 0.000 0.215 131 A C 2.314 179.772 177.584 -0.210 0.000 1.186 131 A CA 0.860 52.585 52.037 -0.519 0.000 0.616 131 A CB -0.628 18.287 19.000 -0.141 0.000 0.823 131 A HN 0.168 nan 8.150 nan 0.000 0.442 132 I N -0.659 119.896 120.570 -0.025 0.000 2.202 132 I HA -0.242 3.929 4.170 0.001 0.000 0.242 132 I C 2.439 178.603 176.117 0.079 0.000 1.091 132 I CA 1.451 62.786 61.300 0.059 0.000 1.368 132 I CB -0.349 37.697 38.000 0.076 0.000 1.058 132 I HN 0.273 nan 8.210 nan 0.000 0.410 133 K N 0.235 120.656 120.400 0.035 0.000 2.089 133 K HA -0.242 4.079 4.320 0.001 0.000 0.210 133 K C 2.352 179.023 176.600 0.117 0.000 1.048 133 K CA 2.004 58.335 56.287 0.073 0.000 0.926 133 K CB -0.288 32.220 32.500 0.013 0.000 0.714 133 K HN 0.191 nan 8.250 nan 0.000 0.448 134 S N 0.600 116.327 115.700 0.046 0.000 2.377 134 S HA 0.006 4.476 4.470 0.001 0.000 0.223 134 S C 1.908 176.613 174.600 0.175 0.000 1.030 134 S CA 0.506 58.773 58.200 0.112 0.000 0.970 134 S CB -0.076 63.171 63.200 0.078 0.000 0.830 134 S HN 0.177 nan 8.310 nan 0.000 0.473 135 L N 0.495 121.811 121.223 0.156 0.000 1.994 135 L HA -0.095 4.245 4.340 0.001 0.000 0.208 135 L C 2.387 179.403 176.870 0.244 0.000 1.071 135 L CA 1.642 56.615 54.840 0.221 0.000 0.745 135 L CB -0.534 41.667 42.059 0.237 0.000 0.892 135 L HN 0.580 nan 8.230 nan 0.000 0.431 136 W N 0.888 122.217 121.300 0.048 0.000 2.424 136 W HA -0.205 4.456 4.660 0.001 0.000 0.264 136 W C 1.423 177.955 176.519 0.021 0.000 1.229 136 W CA 1.050 58.404 57.345 0.015 0.000 1.208 136 W CB -0.080 29.370 29.460 -0.017 0.000 1.127 136 W HN 0.270 nan 8.180 nan 0.000 0.588 137 N N 0.642 119.380 118.700 0.063 0.000 2.398 137 N HA -0.060 4.681 4.740 0.001 0.000 0.188 137 N C -0.357 175.159 175.510 0.010 0.000 1.122 137 N CA 0.588 53.633 53.050 -0.008 0.000 0.866 137 N CB -0.363 38.191 38.487 0.113 0.000 0.970 137 N HN 0.008 nan 8.380 nan 0.000 0.462 138 D N 0.133 120.528 120.400 -0.008 0.000 2.316 138 D HA 0.106 4.746 4.640 0.001 0.000 0.245 138 D C -1.763 174.418 176.300 -0.198 0.000 1.171 138 D CA -1.998 51.958 54.000 -0.074 0.000 0.856 138 D CB 1.753 42.563 40.800 0.016 0.000 1.090 138 D HN 0.004 nan 8.370 nan 0.000 0.476 139 P HA -0.101 nan 4.420 nan 0.000 0.218 139 P C 1.310 178.481 177.300 -0.214 0.000 1.146 139 P CA 0.882 63.843 63.100 -0.231 0.000 0.813 139 P CB 0.206 31.766 31.700 -0.233 0.000 0.778 140 G N -0.094 108.561 108.800 -0.242 0.000 2.440 140 G HA2 -0.240 3.720 3.960 0.001 0.000 0.218 140 G HA3 -0.240 3.720 3.960 0.001 0.000 0.218 140 G C 1.442 176.211 174.900 -0.218 0.000 1.154 140 G CA 0.535 45.494 45.100 -0.234 0.000 0.767 140 G HN 0.198 nan 8.290 nan 0.000 0.552 141 I N 0.164 120.628 120.570 -0.178 0.000 2.584 141 I HA -0.025 4.146 4.170 0.001 0.000 0.255 141 I C 2.741 178.811 176.117 -0.078 0.000 1.145 141 I CA 0.646 61.887 61.300 -0.099 0.000 1.462 141 I CB -0.497 37.510 38.000 0.011 0.000 1.102 141 I HN 0.187 nan 8.210 nan 0.000 0.433 142 Q N 0.676 120.363 119.800 -0.188 0.000 2.020 142 Q HA -0.242 4.098 4.340 0.001 0.000 0.202 142 Q C 2.003 177.977 176.000 -0.043 0.000 0.982 142 Q CA 1.498 57.186 55.803 -0.192 0.000 0.838 142 Q CB -0.423 28.150 28.738 -0.276 0.000 0.899 142 Q HN 0.520 nan 8.270 nan 0.000 0.423 143 E N -0.132 120.019 120.200 -0.081 0.000 2.086 143 E HA -0.230 4.121 4.350 0.001 0.000 0.200 143 E C 2.139 178.731 176.600 -0.015 0.000 1.012 143 E CA 1.550 57.913 56.400 -0.061 0.000 0.812 143 E CB -0.152 29.498 29.700 -0.084 0.000 0.743 143 E HN 0.402 nan 8.360 nan 0.000 0.453 144 C N 0.259 119.556 119.300 -0.005 0.000 2.422 144 C HA -0.162 4.299 4.460 0.001 0.000 0.279 144 C C 2.587 177.705 174.990 0.213 0.000 1.305 144 C CA 1.067 60.122 59.018 0.061 0.000 1.757 144 C CB -1.398 26.331 27.740 -0.019 0.000 1.962 144 C HN 0.659 nan 8.230 nan 0.000 0.499 145 Y N 1.999 122.350 120.300 0.085 0.000 2.200 145 Y HA -0.055 4.496 4.550 0.001 0.000 0.290 145 Y C 2.015 177.944 175.900 0.048 0.000 1.137 145 Y CA 2.275 60.455 58.100 0.134 0.000 1.163 145 Y CB -0.576 37.954 38.460 0.116 0.000 0.988 145 Y HN 0.327 nan 8.280 nan 0.000 0.518 146 D N 0.149 120.474 120.400 -0.126 0.000 2.178 146 D HA -0.138 4.503 4.640 0.001 0.000 0.201 146 D C 1.515 177.666 176.300 -0.249 0.000 0.980 146 D CA 1.333 55.171 54.000 -0.271 0.000 0.842 146 D CB -0.313 40.375 40.800 -0.187 0.000 0.948 146 D HN 0.393 nan 8.370 nan 0.000 0.472 147 R N 0.958 121.393 120.500 -0.108 0.000 2.404 147 R HA 0.106 4.447 4.340 0.001 0.000 0.236 147 R C 1.772 178.029 176.300 -0.072 0.000 1.044 147 R CA -0.125 55.950 56.100 -0.043 0.000 1.133 147 R CB 0.027 30.354 30.300 0.045 0.000 1.142 147 R HN 0.296 nan 8.270 nan 0.000 0.512 148 R N 0.500 120.832 120.500 -0.280 0.000 2.193 148 R HA -0.114 4.227 4.340 0.001 0.000 0.229 148 R C 1.845 177.751 176.300 -0.656 0.000 1.110 148 R CA 0.961 56.653 56.100 -0.681 0.000 0.988 148 R CB -0.332 29.615 30.300 -0.590 0.000 0.871 148 R HN 0.095 nan 8.270 nan 0.000 0.458 149 R N 1.524 121.823 120.500 -0.335 0.000 2.139 149 R HA -0.159 4.182 4.340 0.001 0.000 0.243 149 R C 1.050 177.258 176.300 -0.153 0.000 1.145 149 R CA 2.011 57.978 56.100 -0.222 0.000 0.976 149 R CB -0.072 30.153 30.300 -0.125 0.000 0.866 149 R HN 0.478 nan 8.270 nan 0.000 0.449 150 E N -1.025 119.121 120.200 -0.090 0.000 2.516 150 E HA -0.086 4.265 4.350 0.001 0.000 0.199 150 E C -0.532 176.182 176.600 0.190 0.000 1.069 150 E CA 0.575 57.020 56.400 0.075 0.000 0.876 150 E CB 0.121 29.913 29.700 0.152 0.000 0.843 150 E HN 0.431 nan 8.360 nan 0.000 0.530 151 Y N -3.200 117.101 120.300 0.002 0.000 2.905 151 Y HA 0.333 4.884 4.550 0.001 0.000 0.322 151 Y C -1.341 174.569 175.900 0.015 0.000 1.455 151 Y CA -1.576 56.532 58.100 0.014 0.000 1.083 151 Y CB 0.589 39.062 38.460 0.021 0.000 1.473 151 Y HN -0.374 nan 8.280 nan 0.000 0.449 152 Q N 1.966 121.863 119.800 0.163 0.000 2.360 152 Q HA 0.495 4.836 4.340 0.001 0.000 0.254 152 Q C -1.692 174.377 176.000 0.114 0.000 0.975 152 Q CA -0.506 55.332 55.803 0.059 0.000 0.912 152 Q CB 2.179 30.968 28.738 0.086 0.000 1.212 152 Q HN 0.658 nan 8.270 nan 0.000 0.452 153 L N 1.918 123.132 121.223 -0.014 0.000 2.376 153 L HA 0.347 4.688 4.340 0.001 0.000 0.275 153 L C -0.458 176.443 176.870 0.052 0.000 0.987 153 L CA -0.193 54.690 54.840 0.072 0.000 0.828 153 L CB 2.086 44.170 42.059 0.041 0.000 1.249 153 L HN 0.451 nan 8.230 nan 0.000 0.409 154 S N 2.807 118.560 115.700 0.088 0.000 2.576 154 S HA 0.078 4.549 4.470 0.001 0.000 0.272 154 S C 0.617 175.263 174.600 0.076 0.000 1.352 154 S CA -0.484 57.759 58.200 0.071 0.000 1.021 154 S CB 0.476 63.727 63.200 0.085 0.000 0.887 154 S HN 0.639 nan 8.310 nan 0.000 0.542 155 D N 1.494 121.921 120.400 0.045 0.000 2.144 155 D HA -0.042 4.599 4.640 0.001 0.000 0.200 155 D C 1.168 177.494 176.300 0.044 0.000 0.978 155 D CA 1.054 55.075 54.000 0.035 0.000 0.833 155 D CB -0.276 40.521 40.800 -0.005 0.000 0.961 155 D HN 0.480 nan 8.370 nan 0.000 0.470 156 S N 0.169 115.885 115.700 0.026 0.000 2.803 156 S HA 0.026 4.497 4.470 0.001 0.000 0.228 156 S C 1.652 176.294 174.600 0.070 0.000 0.953 156 S CA 0.032 58.217 58.200 -0.024 0.000 0.983 156 S CB 0.101 63.226 63.200 -0.124 0.000 0.784 156 S HN 0.184 nan 8.310 nan 0.000 0.498 157 T N 2.751 117.367 114.554 0.103 0.000 2.614 157 T HA -0.115 4.236 4.350 0.001 0.000 0.263 157 T C 1.849 176.460 174.700 -0.148 0.000 1.055 157 T CA 1.093 63.219 62.100 0.043 0.000 1.162 157 T CB -0.211 68.735 68.868 0.130 0.000 0.863 157 T HN 0.435 nan 8.240 nan 0.000 0.414 158 K N -0.170 120.173 120.400 -0.095 0.000 2.160 158 K HA -0.191 4.130 4.320 0.001 0.000 0.206 158 K C 2.168 178.691 176.600 -0.128 0.000 1.047 158 K CA 1.249 57.441 56.287 -0.158 0.000 0.930 158 K CB -0.310 32.232 32.500 0.070 0.000 0.720 158 K HN 0.440 nan 8.250 nan 0.000 0.450 159 Y N 0.290 120.468 120.300 -0.202 0.000 2.114 159 Y HA -0.307 4.243 4.550 0.001 0.000 0.284 159 Y C 1.752 177.473 175.900 -0.299 0.000 1.143 159 Y CA 1.978 59.907 58.100 -0.286 0.000 1.135 159 Y CB -0.426 37.770 38.460 -0.439 0.000 0.980 159 Y HN 0.060 nan 8.280 nan 0.000 0.499 160 Y N -0.171 120.038 120.300 -0.151 0.000 2.184 160 Y HA -0.166 4.386 4.550 0.002 0.000 0.290 160 Y C 2.451 178.117 175.900 -0.390 0.000 1.129 160 Y CA 1.466 59.412 58.100 -0.256 0.000 1.144 160 Y CB -0.882 37.489 38.460 -0.148 0.000 0.995 160 Y HN 0.089 nan 8.280 nan 0.000 0.513 161 L N -0.212 120.776 121.223 -0.391 0.000 2.131 161 L HA -0.247 4.094 4.340 0.001 0.000 0.210 161 L C 1.648 178.179 176.870 -0.565 0.000 1.092 161 L CA 1.261 55.660 54.840 -0.735 0.000 0.759 161 L CB -0.534 40.525 42.059 -1.667 0.000 0.903 161 L HN 0.218 nan 8.230 nan 0.000 0.435 162 N N -0.581 117.899 118.700 -0.366 0.000 2.459 162 N HA -0.120 4.621 4.740 0.001 0.000 0.181 162 N C 0.740 176.169 175.510 -0.134 0.000 1.046 162 N CA 0.916 53.900 53.050 -0.110 0.000 0.904 162 N CB -0.016 38.447 38.487 -0.040 0.000 0.964 162 N HN 0.257 nan 8.380 nan 0.000 0.444 163 D N 0.044 120.319 120.400 -0.209 0.000 2.643 163 D HA 0.143 4.784 4.640 0.001 0.000 0.244 163 D C 1.269 177.493 176.300 -0.126 0.000 1.257 163 D CA -0.121 53.777 54.000 -0.171 0.000 0.831 163 D CB 0.567 41.214 40.800 -0.254 0.000 1.043 163 D HN 0.161 nan 8.370 nan 0.000 0.488 164 L N 0.199 121.360 121.223 -0.103 0.000 2.042 164 L HA -0.190 4.151 4.340 0.001 0.000 0.210 164 L C 1.884 178.730 176.870 -0.040 0.000 1.076 164 L CA 1.214 56.026 54.840 -0.048 0.000 0.749 164 L CB -0.165 41.881 42.059 -0.022 0.000 0.893 164 L HN 0.011 nan 8.230 nan 0.000 0.432 165 D N -0.106 120.268 120.400 -0.044 0.000 2.127 165 D HA -0.267 4.373 4.640 0.001 0.000 0.190 165 D C 2.158 178.433 176.300 -0.042 0.000 1.000 165 D CA 1.547 55.523 54.000 -0.041 0.000 0.839 165 D CB -0.217 40.568 40.800 -0.026 0.000 0.955 165 D HN 0.198 nan 8.370 nan 0.000 0.446 166 R N 0.490 120.964 120.500 -0.043 0.000 2.096 166 R HA -0.107 4.234 4.340 0.001 0.000 0.235 166 R C 2.119 178.347 176.300 -0.120 0.000 1.127 166 R CA 1.024 57.114 56.100 -0.016 0.000 0.968 166 R CB -0.153 30.154 30.300 0.012 0.000 0.861 166 R HN 0.059 nan 8.270 nan 0.000 0.440 167 V N 0.790 120.532 119.914 -0.288 0.000 2.323 167 V HA -0.116 4.004 4.120 0.001 0.000 0.244 167 V C 2.441 178.421 176.094 -0.189 0.000 1.041 167 V CA 1.738 63.633 62.300 -0.675 0.000 1.025 167 V CB -0.608 30.928 31.823 -0.477 0.000 0.656 167 V HN 0.546 nan 8.190 nan 0.000 0.451 168 A N -0.125 122.690 122.820 -0.010 0.000 2.024 168 A HA -0.221 4.100 4.320 0.001 0.000 0.220 168 A C 1.199 178.751 177.584 -0.053 0.000 1.164 168 A CA 1.205 53.184 52.037 -0.096 0.000 0.643 168 A CB -0.744 18.094 19.000 -0.269 0.000 0.806 168 A HN 0.634 nan 8.150 nan 0.000 0.451 169 D N -0.053 120.350 120.400 0.006 0.000 2.583 169 D HA 0.028 4.669 4.640 0.001 0.000 0.232 169 D C -1.027 175.346 176.300 0.123 0.000 1.128 169 D CA -0.636 53.399 54.000 0.058 0.000 0.859 169 D CB 0.824 41.684 40.800 0.099 0.000 1.169 169 D HN 0.126 nan 8.370 nan 0.000 0.481 170 P HA -0.158 nan 4.420 nan 0.000 0.221 170 P C 0.548 177.926 177.300 0.129 0.000 1.145 170 P CA 0.932 64.088 63.100 0.093 0.000 0.795 170 P CB 0.010 31.738 31.700 0.047 0.000 0.775 171 S N -2.721 113.056 115.700 0.129 0.000 2.597 171 S HA 0.029 4.500 4.470 0.001 0.000 0.224 171 S C 0.452 175.145 174.600 0.156 0.000 0.955 171 S CA -0.858 57.412 58.200 0.118 0.000 0.933 171 S CB -1.268 61.980 63.200 0.080 0.000 0.788 171 S HN 0.016 nan 8.310 nan 0.000 0.488 172 Y N 2.197 122.552 120.300 0.091 0.000 2.717 172 Y HA 0.418 4.968 4.550 0.001 0.000 0.330 172 Y C -0.443 175.501 175.900 0.073 0.000 1.217 172 Y CA -0.914 57.243 58.100 0.095 0.000 1.506 172 Y CB 0.261 38.813 38.460 0.153 0.000 1.268 172 Y HN 0.340 nan 8.280 nan 0.000 0.561 173 L N 9.777 130.707 121.223 -0.487 0.000 2.381 173 L HA 0.614 4.955 4.340 0.001 0.000 0.274 173 L C -2.710 173.676 176.870 -0.807 0.000 0.988 173 L CA -2.203 52.291 54.840 -0.576 0.000 0.824 173 L CB 1.674 43.598 42.059 -0.225 0.000 1.263 173 L HN 0.501 nan 8.230 nan 0.000 0.410 174 P HA 0.144 nan 4.420 nan 0.000 0.264 174 P C -0.590 176.597 177.300 -0.188 0.000 1.193 174 P CA -0.080 62.754 63.100 -0.443 0.000 0.763 174 P CB 0.350 31.916 31.700 -0.225 0.000 0.810 175 T N -0.477 114.052 114.554 -0.042 0.000 2.766 175 T HA 0.059 4.410 4.350 0.001 0.000 0.295 175 T C 1.221 175.863 174.700 -0.096 0.000 1.024 175 T CA -0.276 61.801 62.100 -0.039 0.000 1.018 175 T CB 0.572 69.454 68.868 0.023 0.000 1.002 175 T HN 0.411 nan 8.240 nan 0.000 0.532 176 Q N -0.288 119.448 119.800 -0.107 0.000 2.050 176 Q HA -0.193 4.148 4.340 0.001 0.000 0.202 176 Q C 2.370 178.242 176.000 -0.213 0.000 0.980 176 Q CA 1.561 57.255 55.803 -0.183 0.000 0.840 176 Q CB -0.243 28.431 28.738 -0.107 0.000 0.898 176 Q HN 0.804 nan 8.270 nan 0.000 0.424 177 Q N 0.788 120.509 119.800 -0.132 0.000 2.234 177 Q HA -0.196 4.144 4.340 0.001 0.000 0.206 177 Q C 1.063 176.959 176.000 -0.174 0.000 0.980 177 Q CA 1.969 57.682 55.803 -0.150 0.000 0.869 177 Q CB -0.162 28.535 28.738 -0.069 0.000 0.912 177 Q HN 0.432 nan 8.270 nan 0.000 0.436 178 D N -1.111 119.268 120.400 -0.035 0.000 2.117 178 D HA -0.114 4.526 4.640 0.001 0.000 0.197 178 D C 1.734 177.986 176.300 -0.081 0.000 0.987 178 D CA 1.312 55.367 54.000 0.092 0.000 0.829 178 D CB -0.050 40.900 40.800 0.251 0.000 0.961 178 D HN 0.192 nan 8.370 nan 0.000 0.460 179 V N 0.807 120.515 119.914 -0.342 0.000 2.548 179 V HA -0.134 3.986 4.120 0.001 0.000 0.249 179 V C 2.496 178.265 176.094 -0.541 0.000 1.055 179 V CA 0.830 62.701 62.300 -0.715 0.000 1.065 179 V CB -0.276 30.752 31.823 -1.326 0.000 0.681 179 V HN 0.185 nan 8.190 nan 0.000 0.462 180 L N -0.596 120.383 121.223 -0.408 0.000 2.291 180 L HA -0.048 4.293 4.340 0.001 0.000 0.214 180 L C 2.642 179.355 176.870 -0.262 0.000 1.120 180 L CA 0.928 55.581 54.840 -0.311 0.000 0.799 180 L CB -0.359 41.531 42.059 -0.282 0.000 0.925 180 L HN 0.224 nan 8.230 nan 0.000 0.446 181 R N -0.031 120.298 120.500 -0.284 0.000 2.200 181 R HA 0.070 4.411 4.340 0.001 0.000 0.208 181 R C 0.766 177.060 176.300 -0.009 0.000 1.033 181 R CA 0.340 56.274 56.100 -0.276 0.000 1.000 181 R CB -0.721 29.190 30.300 -0.648 0.000 0.906 181 R HN 0.265 nan 8.270 nan 0.000 0.462 182 V N 0.945 120.902 119.914 0.071 0.000 3.096 182 V HA 0.241 4.362 4.120 0.001 0.000 0.306 182 V C 0.208 176.362 176.094 0.101 0.000 1.088 182 V CA -0.867 61.529 62.300 0.162 0.000 1.129 182 V CB 0.675 32.596 31.823 0.162 0.000 1.014 182 V HN 0.009 nan 8.190 nan 0.000 0.486 183 R N 2.509 123.074 120.500 0.108 0.000 2.437 183 R HA 0.744 5.084 4.340 0.001 0.000 0.310 183 R C -1.517 174.831 176.300 0.080 0.000 0.955 183 R CA -0.642 55.506 56.100 0.081 0.000 0.851 183 R CB 1.412 31.759 30.300 0.080 0.000 1.161 183 R HN 0.758 nan 8.270 nan 0.000 0.446 184 V N 7.166 127.127 119.914 0.079 0.000 2.595 184 V HA 0.328 4.449 4.120 0.001 0.000 0.269 184 V C -2.226 173.910 176.094 0.071 0.000 0.982 184 V CA -1.353 60.992 62.300 0.075 0.000 0.873 184 V CB 1.490 33.368 31.823 0.091 0.000 1.051 184 V HN 0.824 nan 8.190 nan 0.000 0.466 185 P HA 0.312 nan 4.420 nan 0.000 0.269 185 P C -0.030 177.312 177.300 0.071 0.000 1.209 185 P CA 0.189 63.327 63.100 0.064 0.000 0.776 185 P CB 0.443 32.176 31.700 0.056 0.000 0.876 186 T N 1.171 115.775 114.554 0.082 0.000 2.875 186 T HA 0.507 4.857 4.350 0.001 0.000 0.284 186 T C -0.072 174.680 174.700 0.088 0.000 0.995 186 T CA -0.286 61.870 62.100 0.092 0.000 1.060 186 T CB 1.004 69.938 68.868 0.110 0.000 0.967 186 T HN 0.369 nan 8.240 nan 0.000 0.476 187 T N 1.093 115.694 114.554 0.077 0.000 2.912 187 T HA 0.638 4.989 4.350 0.001 0.000 0.299 187 T C 0.295 175.032 174.700 0.062 0.000 1.052 187 T CA 0.806 62.948 62.100 0.070 0.000 0.996 187 T CB 0.715 69.612 68.868 0.048 0.000 1.070 187 T HN 1.177 nan 8.240 nan 0.000 0.465 188 G N 3.073 111.915 108.800 0.070 0.000 2.553 188 G HA2 -0.133 3.828 3.960 0.001 0.000 0.242 188 G HA3 -0.133 3.828 3.960 0.001 0.000 0.242 188 G C -0.793 174.145 174.900 0.062 0.000 1.277 188 G CA -0.099 45.033 45.100 0.052 0.000 0.910 188 G HN 0.986 nan 8.290 nan 0.000 0.576 189 I N 0.514 121.096 120.570 0.020 0.000 2.439 189 I HA 0.454 4.625 4.170 0.001 0.000 0.283 189 I C -0.715 175.367 176.117 -0.058 0.000 1.023 189 I CA -0.580 60.718 61.300 -0.003 0.000 1.100 189 I CB 1.533 39.535 38.000 0.003 0.000 1.238 189 I HN 0.366 nan 8.210 nan 0.000 0.445 190 I N 5.560 126.074 120.570 -0.095 0.000 2.406 190 I HA 0.304 4.474 4.170 0.001 0.000 0.290 190 I C 0.066 175.942 176.117 -0.401 0.000 0.999 190 I CA -0.373 60.767 61.300 -0.266 0.000 1.124 190 I CB 1.428 39.241 38.000 -0.310 0.000 1.289 190 I HN 0.453 nan 8.210 nan 0.000 0.441 191 E N 5.206 125.158 120.200 -0.413 0.000 2.167 191 E HA 0.349 4.700 4.350 0.001 0.000 0.284 191 E C -1.529 174.779 176.600 -0.486 0.000 1.016 191 E CA -0.431 55.779 56.400 -0.317 0.000 0.817 191 E CB 0.860 30.460 29.700 -0.166 0.000 1.080 191 E HN 0.382 nan 8.360 nan 0.000 0.397 192 Y N 4.240 124.500 120.300 -0.066 0.000 2.345 192 Y HA 0.262 4.813 4.550 0.001 0.000 0.331 192 Y C -2.119 173.542 175.900 -0.398 0.000 0.959 192 Y CA -2.978 54.977 58.100 -0.241 0.000 1.204 192 Y CB 1.188 39.547 38.460 -0.168 0.000 1.135 192 Y HN 0.386 nan 8.280 nan 0.000 0.477 193 P HA 0.260 nan 4.420 nan 0.000 0.286 193 P C -1.104 175.873 177.300 -0.539 0.000 1.269 193 P CA -0.134 62.816 63.100 -0.250 0.000 0.787 193 P CB 0.825 32.445 31.700 -0.132 0.000 0.920 194 F N 1.209 121.243 119.950 0.139 0.000 2.529 194 F HA 0.234 4.761 4.527 0.001 0.000 0.320 194 F C 0.758 176.594 175.800 0.060 0.000 1.118 194 F CA -0.677 57.388 58.000 0.107 0.000 0.915 194 F CB 1.570 40.647 39.000 0.128 0.000 1.161 194 F HN 0.201 nan 8.300 nan 0.000 0.445 195 D N 4.343 124.860 120.400 0.195 0.000 2.483 195 D HA 0.236 4.877 4.640 0.001 0.000 0.220 195 D C -0.404 175.935 176.300 0.065 0.000 1.173 195 D CA -0.083 53.965 54.000 0.079 0.000 0.964 195 D CB 0.216 41.049 40.800 0.054 0.000 1.046 195 D HN 0.263 nan 8.370 nan 0.000 0.517 196 L N 2.775 123.978 121.223 -0.033 0.000 2.472 196 L HA 0.092 4.433 4.340 0.001 0.000 0.260 196 L C 1.887 178.702 176.870 -0.092 0.000 1.209 196 L CA -0.013 54.767 54.840 -0.100 0.000 0.817 196 L CB 0.534 42.440 42.059 -0.254 0.000 1.106 196 L HN 0.227 nan 8.230 nan 0.000 0.479 197 Q N 0.233 119.997 119.800 -0.059 0.000 2.033 197 Q HA -0.075 4.266 4.340 0.001 0.000 0.196 197 Q C 1.951 177.907 176.000 -0.074 0.000 0.970 197 Q CA 1.771 57.549 55.803 -0.043 0.000 0.828 197 Q CB -0.264 28.465 28.738 -0.016 0.000 0.895 197 Q HN 0.809 nan 8.270 nan 0.000 0.440 198 S N -1.251 114.390 115.700 -0.099 0.000 2.603 198 S HA 0.203 4.674 4.470 0.001 0.000 0.229 198 S C 0.479 174.992 174.600 -0.146 0.000 0.972 198 S CA 0.003 58.140 58.200 -0.105 0.000 0.935 198 S CB 0.199 63.341 63.200 -0.097 0.000 0.769 198 S HN 0.118 nan 8.310 nan 0.000 0.536 199 V N 0.124 119.915 119.914 -0.204 0.000 3.106 199 V HA 0.371 4.492 4.120 0.001 0.000 0.280 199 V C -2.035 173.878 176.094 -0.302 0.000 1.525 199 V CA -1.066 61.065 62.300 -0.281 0.000 0.999 199 V CB 1.939 33.480 31.823 -0.470 0.000 1.186 199 V HN 0.350 nan 8.190 nan 0.000 0.448 200 I N 6.081 126.534 120.570 -0.195 0.000 2.312 200 I HA 0.406 4.576 4.170 0.001 0.000 0.290 200 I C -0.842 175.262 176.117 -0.021 0.000 1.008 200 I CA -0.308 60.936 61.300 -0.093 0.000 1.226 200 I CB 1.125 39.118 38.000 -0.011 0.000 1.371 200 I HN 0.411 nan 8.210 nan 0.000 0.468 201 F N 5.289 125.311 119.950 0.119 0.000 2.427 201 F HA 0.316 4.844 4.527 0.001 0.000 0.352 201 F C 0.863 176.754 175.800 0.150 0.000 1.100 201 F CA -0.753 57.340 58.000 0.154 0.000 1.191 201 F CB 0.700 39.837 39.000 0.229 0.000 1.128 201 F HN 0.390 nan 8.300 nan 0.000 0.533 202 R N 5.047 125.751 120.500 0.339 0.000 2.346 202 R HA 0.451 4.792 4.340 0.001 0.000 0.309 202 R C -1.136 175.269 176.300 0.175 0.000 1.119 202 R CA -0.265 55.948 56.100 0.188 0.000 1.112 202 R CB 0.162 30.532 30.300 0.118 0.000 1.132 202 R HN 0.651 nan 8.270 nan 0.000 0.538 203 M N 3.746 123.481 119.600 0.226 0.000 2.277 203 M HA 0.304 4.784 4.480 0.001 0.000 0.350 203 M C -0.702 175.703 176.300 0.175 0.000 1.180 203 M CA -1.001 54.427 55.300 0.214 0.000 1.103 203 M CB 2.046 34.849 32.600 0.339 0.000 1.577 203 M HN 0.197 nan 8.290 nan 0.000 0.459 204 V N 1.655 121.626 119.914 0.095 0.000 2.350 204 V HA 0.226 4.346 4.120 0.001 0.000 0.285 204 V C -0.487 175.632 176.094 0.043 0.000 1.014 204 V CA -0.850 61.474 62.300 0.040 0.000 0.831 204 V CB 1.341 33.157 31.823 -0.012 0.000 1.000 204 V HN 0.704 nan 8.190 nan 0.000 0.433 205 D N 3.507 123.986 120.400 0.132 0.000 2.304 205 D HA 0.537 5.178 4.640 0.001 0.000 0.250 205 D C -0.118 176.201 176.300 0.032 0.000 1.107 205 D CA 0.194 54.269 54.000 0.124 0.000 0.885 205 D CB 1.931 42.922 40.800 0.318 0.000 1.192 205 D HN 0.526 nan 8.370 nan 0.000 0.436 206 V N 0.215 120.121 119.914 -0.014 0.000 3.158 206 V HA 0.940 5.061 4.120 0.001 0.000 0.311 206 V C 0.258 176.433 176.094 0.136 0.000 1.181 206 V CA -0.860 61.450 62.300 0.018 0.000 1.054 206 V CB 1.315 33.019 31.823 -0.199 0.000 1.085 206 V HN 0.509 nan 8.190 nan 0.000 0.446 207 G N -0.369 108.591 108.800 0.267 0.000 2.377 207 G HA2 0.524 4.485 3.960 0.001 0.000 0.299 207 G HA3 0.524 4.485 3.960 0.001 0.000 0.299 207 G C 0.648 175.779 174.900 0.385 0.000 1.150 207 G CA -0.130 45.123 45.100 0.256 0.000 0.847 207 G HN 1.542 nan 8.290 nan 0.000 0.501 208 G N 0.282 109.238 108.800 0.261 0.000 2.939 208 G HA2 0.154 4.115 3.960 0.001 0.000 0.210 208 G HA3 0.154 4.115 3.960 0.001 0.000 0.210 208 G C 0.706 175.677 174.900 0.118 0.000 1.160 208 G CA -0.024 45.234 45.100 0.264 0.000 0.770 208 G HN 0.523 nan 8.290 nan 0.000 0.543 209 Q N -0.141 119.705 119.800 0.075 0.000 2.354 209 Q HA 0.409 4.750 4.340 0.001 0.000 0.244 209 Q C 1.543 177.513 176.000 -0.051 0.000 0.969 209 Q CA -0.189 55.626 55.803 0.021 0.000 0.885 209 Q CB 0.979 29.734 28.738 0.029 0.000 1.241 209 Q HN 0.140 nan 8.270 nan 0.000 0.461 210 R N 0.360 120.826 120.500 -0.057 0.000 2.113 210 R HA -0.234 4.107 4.340 0.001 0.000 0.244 210 R C 2.044 178.270 176.300 -0.124 0.000 1.142 210 R CA 1.936 57.975 56.100 -0.102 0.000 0.953 210 R CB -0.541 29.728 30.300 -0.052 0.000 0.860 210 R HN 0.852 nan 8.270 nan 0.000 0.438 211 S N 0.991 116.649 115.700 -0.070 0.000 2.387 211 S HA -0.175 4.295 4.470 0.001 0.000 0.230 211 S C 1.736 176.284 174.600 -0.087 0.000 1.035 211 S CA 1.114 59.277 58.200 -0.062 0.000 1.014 211 S CB -0.236 62.948 63.200 -0.027 0.000 0.836 211 S HN 0.249 nan 8.310 nan 0.000 0.466 212 E N 1.809 121.960 120.200 -0.082 0.000 2.077 212 E HA -0.072 4.279 4.350 0.001 0.000 0.193 212 E C 2.291 178.737 176.600 -0.256 0.000 0.989 212 E CA 0.932 57.301 56.400 -0.052 0.000 0.800 212 E CB -0.377 29.370 29.700 0.078 0.000 0.746 212 E HN 0.645 nan 8.360 nan 0.000 0.452 213 R N 0.525 120.662 120.500 -0.604 0.000 2.159 213 R HA -0.081 4.260 4.340 0.001 0.000 0.237 213 R C 2.361 178.313 176.300 -0.579 0.000 1.131 213 R CA 0.973 56.326 56.100 -1.245 0.000 0.982 213 R CB -0.334 29.278 30.300 -1.148 0.000 0.868 213 R HN 0.038 nan 8.270 nan 0.000 0.453 214 R N 1.528 121.864 120.500 -0.273 0.000 2.341 214 R HA -0.108 4.232 4.340 0.001 0.000 0.213 214 R C 0.982 177.264 176.300 -0.030 0.000 1.082 214 R CA 1.209 57.241 56.100 -0.114 0.000 1.017 214 R CB 0.155 30.417 30.300 -0.064 0.000 0.860 214 R HN 0.164 nan 8.270 nan 0.000 0.473 215 K N -1.316 119.085 120.400 0.001 0.000 2.352 215 K HA -0.010 4.311 4.320 0.001 0.000 0.194 215 K C 1.230 177.972 176.600 0.237 0.000 1.038 215 K CA 0.142 56.504 56.287 0.125 0.000 1.023 215 K CB 0.118 32.687 32.500 0.115 0.000 0.840 215 K HN 0.091 nan 8.250 nan 0.000 0.519 216 W N 1.666 122.888 121.300 -0.130 0.000 2.317 216 W HA -0.193 4.468 4.660 0.001 0.000 0.318 216 W C 1.811 177.831 176.519 -0.831 0.000 1.227 216 W CA 0.185 57.367 57.345 -0.271 0.000 1.269 216 W CB -0.968 28.414 29.460 -0.130 0.000 1.155 216 W HN -0.008 nan 8.180 nan 0.000 0.484 217 I N 0.358 120.424 120.570 -0.841 0.000 2.561 217 I HA -0.318 3.852 4.170 0.001 0.000 0.263 217 I C 1.633 177.280 176.117 -0.785 0.000 1.171 217 I CA 1.827 62.409 61.300 -1.197 0.000 1.430 217 I CB -1.040 36.593 38.000 -0.611 0.000 1.105 217 I HN 0.196 nan 8.210 nan 0.000 0.453 218 H N -1.358 117.501 119.070 -0.351 0.000 2.524 218 H HA 0.128 4.685 4.556 0.001 0.000 0.280 218 H C 1.367 176.644 175.328 -0.085 0.000 1.018 218 H CA 0.702 56.656 56.048 -0.157 0.000 1.165 218 H CB 0.206 29.920 29.762 -0.081 0.000 1.411 218 H HN 0.531 nan 8.280 nan 0.000 0.569 219 C N -1.698 117.599 119.300 -0.006 0.000 3.101 219 C HA 0.340 4.800 4.460 0.001 0.000 0.253 219 C C 0.887 176.051 174.990 0.290 0.000 1.754 219 C CA -0.706 58.380 59.018 0.113 0.000 1.756 219 C CB -1.732 26.060 27.740 0.086 0.000 3.227 219 C HN 0.083 nan 8.230 nan 0.000 0.483 220 F N 1.719 121.595 119.950 -0.123 0.000 2.776 220 F HA 0.331 4.859 4.527 0.001 0.000 0.300 220 F C 1.421 177.220 175.800 -0.002 0.000 1.116 220 F CA -0.088 57.796 58.000 -0.192 0.000 1.375 220 F CB -0.253 38.221 39.000 -0.878 0.000 1.109 220 F HN 0.459 nan 8.300 nan 0.000 0.585 221 E N 1.587 121.922 120.200 0.224 0.000 2.290 221 E HA 0.035 4.386 4.350 0.001 0.000 0.277 221 E C -0.060 176.650 176.600 0.183 0.000 1.035 221 E CA -0.061 56.472 56.400 0.221 0.000 0.873 221 E CB 0.158 29.955 29.700 0.161 0.000 1.029 221 E HN 0.208 nan 8.360 nan 0.000 0.419 222 N N 1.968 120.776 118.700 0.180 0.000 2.681 222 N HA -0.159 4.581 4.740 0.001 0.000 0.259 222 N C -1.248 174.346 175.510 0.140 0.000 1.066 222 N CA 0.319 53.452 53.050 0.140 0.000 0.717 222 N CB -1.225 37.327 38.487 0.109 0.000 0.885 222 N HN 0.097 nan 8.380 nan 0.000 0.547 223 V N 0.997 121.013 119.914 0.170 0.000 2.313 223 V HA 0.168 4.288 4.120 0.001 0.000 0.278 223 V C 1.551 177.723 176.094 0.130 0.000 1.017 223 V CA -0.406 61.987 62.300 0.155 0.000 0.823 223 V CB 1.646 33.600 31.823 0.219 0.000 1.010 223 V HN 0.369 nan 8.190 nan 0.000 0.443 224 T N 2.284 116.894 114.554 0.093 0.000 2.770 224 T HA -0.039 4.312 4.350 0.001 0.000 0.263 224 T C 0.849 175.573 174.700 0.041 0.000 1.039 224 T CA 1.389 63.536 62.100 0.078 0.000 1.142 224 T CB 0.142 69.064 68.868 0.090 0.000 0.868 224 T HN 0.555 nan 8.240 nan 0.000 0.435 225 S N -0.838 114.859 115.700 -0.006 0.000 2.569 225 S HA 0.668 5.139 4.470 0.001 0.000 0.280 225 S C -1.477 173.039 174.600 -0.140 0.000 1.111 225 S CA -0.844 57.317 58.200 -0.064 0.000 0.887 225 S CB 0.977 64.131 63.200 -0.078 0.000 1.095 225 S HN 0.230 nan 8.310 nan 0.000 0.476 226 I N 3.616 124.067 120.570 -0.199 0.000 2.354 226 I HA 0.410 4.580 4.170 0.001 0.000 0.292 226 I C -0.462 175.545 176.117 -0.182 0.000 0.989 226 I CA -0.334 60.807 61.300 -0.264 0.000 1.188 226 I CB 1.610 39.365 38.000 -0.408 0.000 1.342 226 I HN 0.467 nan 8.210 nan 0.000 0.457 227 M N 6.792 126.283 119.600 -0.181 0.000 2.167 227 M HA 0.382 4.863 4.480 0.001 0.000 0.333 227 M C -1.127 175.105 176.300 -0.113 0.000 1.030 227 M CA -0.466 54.706 55.300 -0.215 0.000 0.963 227 M CB 1.926 34.399 32.600 -0.212 0.000 1.589 227 M HN 0.380 nan 8.290 nan 0.000 0.431 228 F N 4.237 124.043 119.950 -0.240 0.000 2.427 228 F HA 0.574 5.102 4.527 0.001 0.000 0.348 228 F C -1.425 174.310 175.800 -0.109 0.000 1.125 228 F CA -0.801 57.131 58.000 -0.114 0.000 0.989 228 F CB 0.869 39.880 39.000 0.019 0.000 1.165 228 F HN 0.375 nan 8.300 nan 0.000 0.442 229 L N 5.936 126.979 121.223 -0.300 0.000 2.379 229 L HA 0.698 5.039 4.340 0.001 0.000 0.269 229 L C -0.652 176.072 176.870 -0.243 0.000 1.084 229 L CA -0.535 54.216 54.840 -0.148 0.000 0.802 229 L CB 1.542 43.538 42.059 -0.105 0.000 1.175 229 L HN 0.386 nan 8.230 nan 0.000 0.448 230 V N 0.801 120.664 119.914 -0.086 0.000 2.888 230 V HA 0.719 4.840 4.120 0.001 0.000 0.309 230 V C -0.553 175.516 176.094 -0.041 0.000 1.114 230 V CA -0.924 61.339 62.300 -0.062 0.000 0.940 230 V CB 1.999 33.689 31.823 -0.221 0.000 1.021 230 V HN 0.790 nan 8.190 nan 0.000 0.426 231 A N 3.689 126.510 122.820 0.001 0.000 2.341 231 A HA 0.602 4.923 4.320 0.001 0.000 0.326 231 A C 0.832 178.432 177.584 0.027 0.000 1.402 231 A CA -0.349 51.694 52.037 0.010 0.000 0.957 231 A CB 0.188 19.197 19.000 0.014 0.000 1.151 231 A HN 0.922 nan 8.150 nan 0.000 0.533 232 L N 2.021 123.258 121.223 0.025 0.000 2.189 232 L HA -0.230 4.110 4.340 0.001 0.000 0.214 232 L C 2.620 179.557 176.870 0.113 0.000 1.097 232 L CA 1.941 56.813 54.840 0.054 0.000 0.764 232 L CB -0.155 41.931 42.059 0.045 0.000 0.900 232 L HN 0.871 nan 8.230 nan 0.000 0.436 233 S N -1.062 114.663 115.700 0.041 0.000 2.527 233 S HA -0.123 4.347 4.470 0.001 0.000 0.222 233 S C 1.462 175.959 174.600 -0.171 0.000 0.985 233 S CA 0.464 58.644 58.200 -0.034 0.000 0.921 233 S CB -0.232 62.929 63.200 -0.065 0.000 0.772 233 S HN 0.670 nan 8.310 nan 0.000 0.529 234 E N 0.960 121.122 120.200 -0.065 0.000 2.476 234 E HA -0.061 4.289 4.350 0.001 0.000 0.191 234 E C 1.378 177.926 176.600 -0.086 0.000 1.064 234 E CA -0.157 56.187 56.400 -0.094 0.000 0.866 234 E CB -0.635 29.070 29.700 0.007 0.000 0.952 234 E HN 0.845 nan 8.360 nan 0.000 0.492 235 Y N 2.020 122.305 120.300 -0.025 0.000 2.333 235 Y HA -0.097 4.454 4.550 0.001 0.000 0.290 235 Y C 0.960 176.775 175.900 -0.140 0.000 1.144 235 Y CA 1.138 59.267 58.100 0.050 0.000 1.228 235 Y CB -0.416 38.063 38.460 0.031 0.000 0.985 235 Y HN 0.053 nan 8.280 nan 0.000 0.542 236 D N -0.257 119.649 120.400 -0.824 0.000 2.738 236 D HA 0.168 4.809 4.640 0.001 0.000 0.246 236 D C -0.376 175.676 176.300 -0.414 0.000 1.270 236 D CA -0.284 53.120 54.000 -0.994 0.000 0.833 236 D CB -0.280 39.708 40.800 -1.354 0.000 1.040 236 D HN 0.533 nan 8.370 nan 0.000 0.487 237 Q N -0.343 119.332 119.800 -0.209 0.000 2.451 237 Q HA 0.574 4.914 4.340 0.001 0.000 0.281 237 Q C -0.812 175.183 176.000 -0.008 0.000 1.099 237 Q CA -1.365 54.374 55.803 -0.106 0.000 0.806 237 Q CB 3.248 31.910 28.738 -0.127 0.000 1.419 237 Q HN 0.155 nan 8.270 nan 0.000 0.427 238 V N -1.213 118.706 119.914 0.008 0.000 2.815 238 V HA 0.579 4.700 4.120 0.001 0.000 0.314 238 V C -0.230 175.886 176.094 0.037 0.000 1.064 238 V CA -1.038 61.286 62.300 0.039 0.000 0.952 238 V CB 1.070 32.921 31.823 0.046 0.000 1.020 238 V HN 0.708 nan 8.190 nan 0.000 0.439 239 L N 2.834 124.086 121.223 0.049 0.000 2.499 239 L HA 0.090 4.431 4.340 0.001 0.000 0.281 239 L C 1.620 178.515 176.870 0.042 0.000 1.234 239 L CA 0.056 54.925 54.840 0.047 0.000 0.839 239 L CB 0.647 42.737 42.059 0.051 0.000 1.104 239 L HN 0.683 nan 8.230 nan 0.000 0.500 240 V N 0.891 120.830 119.914 0.041 0.000 2.307 240 V HA -0.175 3.946 4.120 0.001 0.000 0.245 240 V C 2.113 178.230 176.094 0.039 0.000 1.045 240 V CA 1.847 64.172 62.300 0.042 0.000 1.024 240 V CB -0.660 31.189 31.823 0.043 0.000 0.651 240 V HN 0.989 nan 8.190 nan 0.000 0.449 241 E N 0.681 120.902 120.200 0.035 0.000 2.512 241 E HA 0.001 4.351 4.350 0.001 0.000 0.195 241 E C 0.580 177.197 176.600 0.029 0.000 1.083 241 E CA 0.733 57.151 56.400 0.029 0.000 0.873 241 E CB 0.414 30.127 29.700 0.022 0.000 0.897 241 E HN 0.465 nan 8.360 nan 0.000 0.514 242 S N 1.706 117.426 115.700 0.034 0.000 2.305 242 S HA -0.003 4.467 4.470 0.001 0.000 0.208 242 S C -0.430 174.194 174.600 0.039 0.000 0.797 242 S CA -0.430 57.790 58.200 0.034 0.000 1.007 242 S CB 0.091 63.310 63.200 0.032 0.000 1.334 242 S HN 0.236 nan 8.310 nan 0.000 0.380 243 D N 2.755 123.179 120.400 0.039 0.000 2.355 243 D HA 0.037 4.677 4.640 0.001 0.000 0.253 243 D C 0.664 176.991 176.300 0.044 0.000 1.187 243 D CA 0.073 54.099 54.000 0.044 0.000 0.900 243 D CB -0.035 40.794 40.800 0.048 0.000 0.915 243 D HN 0.421 nan 8.370 nan 0.000 0.516 244 N N -0.086 118.639 118.700 0.041 0.000 2.239 244 N HA 0.029 4.770 4.740 0.001 0.000 0.208 244 N C -0.624 174.911 175.510 0.042 0.000 1.200 244 N CA 0.043 53.116 53.050 0.039 0.000 0.895 244 N CB 0.913 39.419 38.487 0.032 0.000 1.085 244 N HN 0.243 nan 8.380 nan 0.000 0.500 245 E N 0.528 120.757 120.200 0.047 0.000 2.187 245 E HA 0.181 4.532 4.350 0.001 0.000 0.268 245 E C -0.959 175.682 176.600 0.069 0.000 0.896 245 E CA -0.737 55.694 56.400 0.052 0.000 0.766 245 E CB 1.636 31.366 29.700 0.050 0.000 1.142 245 E HN 0.112 nan 8.360 nan 0.000 0.408 246 N N 2.701 121.449 118.700 0.080 0.000 2.520 246 N HA 0.033 4.774 4.740 0.001 0.000 0.273 246 N C 0.583 176.184 175.510 0.150 0.000 1.155 246 N CA 0.190 53.307 53.050 0.112 0.000 0.967 246 N CB 0.829 39.379 38.487 0.106 0.000 1.092 246 N HN 0.489 nan 8.380 nan 0.000 0.457 247 R N 2.592 123.179 120.500 0.145 0.000 2.096 247 R HA -0.134 4.207 4.340 0.001 0.000 0.235 247 R C 1.904 178.336 176.300 0.220 0.000 1.127 247 R CA 1.436 57.625 56.100 0.148 0.000 0.968 247 R CB -0.059 30.301 30.300 0.100 0.000 0.861 247 R HN 0.648 nan 8.270 nan 0.000 0.440 248 M N 0.719 120.500 119.600 0.303 0.000 2.081 248 M HA -0.167 4.314 4.480 0.001 0.000 0.261 248 M C 1.959 178.500 176.300 0.400 0.000 1.075 248 M CA 1.688 57.222 55.300 0.389 0.000 1.133 248 M CB -0.051 32.820 32.600 0.452 0.000 1.330 248 M HN -0.014 nan 8.290 nan 0.000 0.414 249 E N 0.042 120.527 120.200 0.475 0.000 2.172 249 E HA -0.309 4.042 4.350 0.001 0.000 0.213 249 E C 1.890 178.605 176.600 0.191 0.000 1.051 249 E CA 2.147 58.729 56.400 0.303 0.000 0.860 249 E CB -0.063 29.743 29.700 0.177 0.000 0.755 249 E HN 0.485 nan 8.360 nan 0.000 0.462 250 E N -0.443 119.871 120.200 0.189 0.000 2.072 250 E HA -0.136 4.215 4.350 0.001 0.000 0.191 250 E C 2.172 178.907 176.600 0.225 0.000 0.985 250 E CA 0.832 57.333 56.400 0.168 0.000 0.801 250 E CB -0.158 29.632 29.700 0.150 0.000 0.750 250 E HN 0.125 nan 8.360 nan 0.000 0.452 251 S N 0.607 116.486 115.700 0.298 0.000 2.368 251 S HA -0.182 4.289 4.470 0.001 0.000 0.225 251 S C 1.941 176.804 174.600 0.438 0.000 1.030 251 S CA 1.792 60.271 58.200 0.466 0.000 0.999 251 S CB -0.028 63.492 63.200 0.533 0.000 0.844 251 S HN 0.235 nan 8.310 nan 0.000 0.459 252 K N 0.932 121.377 120.400 0.076 0.000 1.984 252 K HA 0.004 4.325 4.320 0.001 0.000 0.209 252 K C 2.185 178.699 176.600 -0.143 0.000 1.046 252 K CA 1.388 57.380 56.287 -0.492 0.000 0.934 252 K CB -0.716 31.439 32.500 -0.575 0.000 0.717 252 K HN 0.268 nan 8.250 nan 0.000 0.438 253 A N 1.383 124.195 122.820 -0.014 0.000 1.958 253 A HA -0.193 4.128 4.320 0.001 0.000 0.221 253 A C 2.122 179.738 177.584 0.053 0.000 1.178 253 A CA 1.797 53.848 52.037 0.023 0.000 0.642 253 A CB -0.727 18.308 19.000 0.059 0.000 0.816 253 A HN 0.461 nan 8.150 nan 0.000 0.453 254 L N -2.048 119.259 121.223 0.140 0.000 2.131 254 L HA 0.066 4.407 4.340 0.001 0.000 0.206 254 L C 2.106 179.041 176.870 0.108 0.000 1.087 254 L CA 1.876 56.835 54.840 0.198 0.000 0.767 254 L CB -0.812 41.467 42.059 0.368 0.000 0.917 254 L HN 0.424 nan 8.230 nan 0.000 0.441 255 F N 0.539 120.388 119.950 -0.168 0.000 2.084 255 F HA -0.144 4.384 4.527 0.001 0.000 0.296 255 F C 2.563 178.173 175.800 -0.318 0.000 1.111 255 F CA 1.613 59.258 58.000 -0.591 0.000 1.224 255 F CB -0.354 38.239 39.000 -0.677 0.000 0.991 255 F HN -0.021 nan 8.300 nan 0.000 0.471 256 R N -0.352 119.928 120.500 -0.367 0.000 2.091 256 R HA -0.144 4.197 4.340 0.001 0.000 0.238 256 R C 2.155 178.318 176.300 -0.228 0.000 1.136 256 R CA 2.035 57.928 56.100 -0.345 0.000 0.959 256 R CB -1.046 29.158 30.300 -0.160 0.000 0.856 256 R HN 0.292 nan 8.270 nan 0.000 0.437 257 T N 1.351 115.841 114.554 -0.106 0.000 2.652 257 T HA -0.171 4.180 4.350 0.001 0.000 0.267 257 T C 1.791 176.467 174.700 -0.039 0.000 1.039 257 T CA 1.466 63.580 62.100 0.023 0.000 1.153 257 T CB -0.228 68.699 68.868 0.099 0.000 0.863 257 T HN 0.135 nan 8.240 nan 0.000 0.428 258 I N 1.885 122.326 120.570 -0.215 0.000 2.394 258 I HA -0.044 4.127 4.170 0.001 0.000 0.251 258 I C 2.043 178.077 176.117 -0.137 0.000 1.136 258 I CA 0.844 61.957 61.300 -0.311 0.000 1.425 258 I CB -0.323 37.592 38.000 -0.142 0.000 1.079 258 I HN 0.382 nan 8.210 nan 0.000 0.425 259 I N -3.016 117.407 120.570 -0.245 0.000 2.676 259 I HA -0.138 4.032 4.170 0.001 0.000 0.259 259 I C 1.834 177.988 176.117 0.062 0.000 1.194 259 I CA 1.281 62.487 61.300 -0.158 0.000 1.473 259 I CB -1.246 36.495 38.000 -0.431 0.000 1.096 259 I HN 0.010 nan 8.210 nan 0.000 0.443 260 T N 0.762 115.390 114.554 0.124 0.000 3.051 260 T HA -0.032 4.319 4.350 0.001 0.000 0.269 260 T C 0.287 175.180 174.700 0.322 0.000 1.127 260 T CA 0.686 62.901 62.100 0.192 0.000 1.107 260 T CB -0.434 68.548 68.868 0.190 0.000 0.898 260 T HN 0.232 nan 8.240 nan 0.000 0.517 261 Y N 1.680 122.067 120.300 0.146 0.000 2.336 261 Y HA 0.209 4.760 4.550 0.001 0.000 0.331 261 Y C -1.238 174.612 175.900 -0.084 0.000 1.211 261 Y CA -3.227 54.926 58.100 0.089 0.000 1.346 261 Y CB 0.287 38.888 38.460 0.235 0.000 1.271 261 Y HN -0.038 nan 8.280 nan 0.000 0.538 262 P HA -0.212 nan 4.420 nan 0.000 0.218 262 P C 1.258 178.362 177.300 -0.328 0.000 1.148 262 P CA 1.752 64.676 63.100 -0.294 0.000 0.822 262 P CB 0.113 31.495 31.700 -0.529 0.000 0.784 263 W N -1.169 119.852 121.300 -0.464 0.000 2.721 263 W HA 0.002 4.663 4.660 0.002 0.000 0.245 263 W C 0.387 176.601 176.519 -0.509 0.000 1.276 263 W CA 0.397 57.384 57.345 -0.596 0.000 1.342 263 W CB -0.599 28.332 29.460 -0.882 0.000 1.135 263 W HN -0.047 nan 8.180 nan 0.000 0.654 264 F N -0.540 119.498 119.950 0.147 0.000 2.805 264 F HA 0.211 4.739 4.527 0.001 0.000 0.317 264 F C 1.688 177.503 175.800 0.025 0.000 1.146 264 F CA -0.862 57.167 58.000 0.048 0.000 1.265 264 F CB -1.031 37.966 39.000 -0.005 0.000 0.992 264 F HN -0.240 nan 8.300 nan 0.000 0.511 265 Q N 1.323 121.193 119.800 0.116 0.000 2.050 265 Q HA -0.073 4.268 4.340 0.001 0.000 0.202 265 Q C 0.335 176.375 176.000 0.068 0.000 0.980 265 Q CA 1.629 57.468 55.803 0.061 0.000 0.840 265 Q CB -0.174 28.563 28.738 -0.001 0.000 0.898 265 Q HN 0.447 nan 8.270 nan 0.000 0.424 266 N N -0.138 118.606 118.700 0.074 0.000 3.131 266 N HA 0.243 4.983 4.740 0.001 0.000 0.312 266 N C -1.440 174.126 175.510 0.094 0.000 1.433 266 N CA -0.267 52.825 53.050 0.071 0.000 1.141 266 N CB 1.137 39.657 38.487 0.054 0.000 1.431 266 N HN -0.121 nan 8.380 nan 0.000 0.523 267 S N 0.190 115.954 115.700 0.106 0.000 2.547 267 S HA 0.369 4.839 4.470 0.001 0.000 0.281 267 S C -0.242 174.396 174.600 0.064 0.000 1.118 267 S CA -0.922 57.336 58.200 0.096 0.000 0.947 267 S CB 1.288 64.576 63.200 0.147 0.000 1.053 267 S HN 0.380 nan 8.310 nan 0.000 0.482 268 S N 1.465 117.197 115.700 0.053 0.000 2.580 268 S HA 0.595 5.066 4.470 0.001 0.000 0.274 268 S C -0.326 174.296 174.600 0.036 0.000 1.329 268 S CA -0.672 57.580 58.200 0.086 0.000 1.036 268 S CB 0.775 64.013 63.200 0.063 0.000 0.919 268 S HN 0.458 nan 8.310 nan 0.000 0.515 269 V N 3.098 123.061 119.914 0.083 0.000 2.443 269 V HA 0.412 4.532 4.120 0.001 0.000 0.293 269 V C -0.526 175.594 176.094 0.043 0.000 1.021 269 V CA -0.557 61.750 62.300 0.012 0.000 0.848 269 V CB 1.085 32.899 31.823 -0.015 0.000 0.998 269 V HN 0.849 nan 8.190 nan 0.000 0.424 270 I N 5.903 126.427 120.570 -0.076 0.000 2.362 270 I HA 0.439 4.609 4.170 0.001 0.000 0.289 270 I C -0.685 175.183 176.117 -0.416 0.000 0.994 270 I CA -0.675 60.487 61.300 -0.230 0.000 1.158 270 I CB 1.807 39.605 38.000 -0.338 0.000 1.315 270 I HN 0.404 nan 8.210 nan 0.000 0.451 271 L N 7.320 128.292 121.223 -0.419 0.000 2.295 271 L HA 0.559 4.900 4.340 0.001 0.000 0.285 271 L C -1.348 175.236 176.870 -0.476 0.000 1.035 271 L CA 0.143 54.725 54.840 -0.431 0.000 0.806 271 L CB 0.801 42.587 42.059 -0.455 0.000 1.214 271 L HN 0.235 nan 8.230 nan 0.000 0.426 272 F N 5.812 125.688 119.950 -0.123 0.000 2.402 272 F HA 0.469 4.996 4.527 0.001 0.000 0.355 272 F C -0.587 175.126 175.800 -0.145 0.000 1.123 272 F CA -0.769 57.172 58.000 -0.098 0.000 1.021 272 F CB 1.324 40.284 39.000 -0.066 0.000 1.160 272 F HN 0.178 nan 8.300 nan 0.000 0.451 273 L N 4.261 125.510 121.223 0.044 0.000 2.270 273 L HA 0.342 4.683 4.340 0.001 0.000 0.286 273 L C 0.183 177.129 176.870 0.128 0.000 1.059 273 L CA -0.059 54.788 54.840 0.011 0.000 0.839 273 L CB 0.048 42.119 42.059 0.021 0.000 1.221 273 L HN 0.501 nan 8.230 nan 0.000 0.431 274 N N 2.214 120.956 118.700 0.069 0.000 2.530 274 N HA 0.363 5.103 4.740 0.001 0.000 0.283 274 N C -0.086 175.445 175.510 0.035 0.000 1.238 274 N CA -0.536 52.547 53.050 0.055 0.000 0.971 274 N CB 0.832 39.334 38.487 0.025 0.000 1.195 274 N HN 0.369 nan 8.380 nan 0.000 0.583 275 K N -0.716 119.691 120.400 0.011 0.000 3.069 275 K HA -0.237 4.084 4.320 0.001 0.000 0.267 275 K C 0.637 177.239 176.600 0.004 0.000 1.082 275 K CA 0.866 57.150 56.287 -0.004 0.000 0.782 275 K CB -1.350 31.143 32.500 -0.011 0.000 1.230 275 K HN 0.759 nan 8.250 nan 0.000 0.488 276 K N 0.850 121.263 120.400 0.022 0.000 2.211 276 K HA -0.198 4.122 4.320 0.001 0.000 0.204 276 K C 1.315 177.903 176.600 -0.019 0.000 1.047 276 K CA 2.094 58.386 56.287 0.009 0.000 0.935 276 K CB -0.058 32.462 32.500 0.034 0.000 0.728 276 K HN 0.410 nan 8.250 nan 0.000 0.452 277 D N 1.811 122.199 120.400 -0.019 0.000 2.149 277 D HA -0.179 4.462 4.640 0.001 0.000 0.201 277 D C 2.190 178.478 176.300 -0.020 0.000 0.972 277 D CA 0.812 54.797 54.000 -0.024 0.000 0.835 277 D CB -0.429 40.354 40.800 -0.027 0.000 0.966 277 D HN 0.325 nan 8.370 nan 0.000 0.476 278 L N -0.168 121.043 121.223 -0.020 0.000 2.056 278 L HA -0.106 4.234 4.340 0.001 0.000 0.207 278 L C 2.741 179.592 176.870 -0.033 0.000 1.078 278 L CA 0.477 55.305 54.840 -0.020 0.000 0.749 278 L CB -0.483 41.561 42.059 -0.026 0.000 0.901 278 L HN 0.048 nan 8.230 nan 0.000 0.433 279 L N 0.015 121.225 121.223 -0.022 0.000 2.042 279 L HA -0.224 4.116 4.340 0.001 0.000 0.210 279 L C 2.629 179.471 176.870 -0.046 0.000 1.076 279 L CA 1.786 56.621 54.840 -0.010 0.000 0.749 279 L CB -0.587 41.473 42.059 0.001 0.000 0.893 279 L HN 0.195 nan 8.230 nan 0.000 0.432 280 E N 0.108 120.278 120.200 -0.049 0.000 2.086 280 E HA -0.287 4.064 4.350 0.001 0.000 0.200 280 E C 2.075 178.644 176.600 -0.052 0.000 1.012 280 E CA 2.095 58.464 56.400 -0.051 0.000 0.812 280 E CB -0.251 29.426 29.700 -0.039 0.000 0.743 280 E HN 0.712 nan 8.360 nan 0.000 0.453 281 E N 0.538 120.714 120.200 -0.041 0.000 2.051 281 E HA -0.102 4.248 4.350 0.001 0.000 0.189 281 E C 2.134 178.638 176.600 -0.161 0.000 0.979 281 E CA 0.774 57.160 56.400 -0.024 0.000 0.803 281 E CB -0.034 29.694 29.700 0.047 0.000 0.761 281 E HN 0.040 nan 8.360 nan 0.000 0.451 282 K N 0.701 120.964 120.400 -0.228 0.000 2.057 282 K HA -0.142 4.178 4.320 0.001 0.000 0.207 282 K C 1.973 178.173 176.600 -0.668 0.000 1.049 282 K CA 0.815 56.781 56.287 -0.535 0.000 0.931 282 K CB -0.075 32.248 32.500 -0.295 0.000 0.714 282 K HN 0.008 nan 8.250 nan 0.000 0.440 283 I N 0.872 121.274 120.570 -0.279 0.000 2.756 283 I HA -0.199 3.972 4.170 0.001 0.000 0.262 283 I C 1.395 177.406 176.117 -0.177 0.000 1.225 283 I CA 0.901 62.102 61.300 -0.164 0.000 1.472 283 I CB 0.034 37.975 38.000 -0.097 0.000 1.094 283 I HN 0.254 nan 8.210 nan 0.000 0.454 284 M N -0.369 119.103 119.600 -0.215 0.000 2.279 284 M HA -0.165 4.316 4.480 0.001 0.000 0.264 284 M C 1.691 177.966 176.300 -0.042 0.000 1.062 284 M CA 1.719 56.974 55.300 -0.075 0.000 1.099 284 M CB -1.194 31.414 32.600 0.012 0.000 1.394 284 M HN 0.567 nan 8.290 nan 0.000 0.426 285 Y N -4.054 116.199 120.300 -0.078 0.000 2.476 285 Y HA 0.511 5.061 4.550 0.001 0.000 0.261 285 Y C 0.586 176.286 175.900 -0.334 0.000 1.077 285 Y CA -0.851 57.148 58.100 -0.168 0.000 1.240 285 Y CB -0.134 38.278 38.460 -0.080 0.000 1.317 285 Y HN -0.006 nan 8.280 nan 0.000 0.540 286 S N 2.570 118.013 115.700 -0.429 0.000 2.601 286 S HA 0.337 4.807 4.470 0.001 0.000 0.312 286 S C -1.021 173.542 174.600 -0.062 0.000 1.107 286 S CA -0.521 57.578 58.200 -0.169 0.000 1.129 286 S CB -0.280 62.866 63.200 -0.090 0.000 0.982 286 S HN 0.363 nan 8.310 nan 0.000 0.469 287 H N 4.269 123.481 119.070 0.236 0.000 2.722 287 H HA 0.131 4.688 4.556 0.001 0.000 0.328 287 H C 1.070 176.534 175.328 0.227 0.000 1.067 287 H CA -0.362 55.785 56.048 0.164 0.000 1.447 287 H CB 1.026 30.868 29.762 0.133 0.000 1.469 287 H HN 0.508 nan 8.280 nan 0.000 0.544 288 L N 4.171 125.438 121.223 0.072 0.000 2.201 288 L HA -0.162 4.179 4.340 0.001 0.000 0.212 288 L C 1.937 178.920 176.870 0.189 0.000 1.105 288 L CA 1.002 55.777 54.840 -0.109 0.000 0.775 288 L CB -0.374 41.272 42.059 -0.689 0.000 0.913 288 L HN 0.450 nan 8.230 nan 0.000 0.440 289 V N -0.244 119.799 119.914 0.215 0.000 2.278 289 V HA -0.364 3.757 4.120 0.001 0.000 0.251 289 V C 2.015 178.203 176.094 0.156 0.000 1.062 289 V CA 2.134 64.551 62.300 0.195 0.000 1.038 289 V CB -1.075 30.824 31.823 0.126 0.000 0.646 289 V HN 0.478 nan 8.190 nan 0.000 0.447 290 D N -1.379 119.108 120.400 0.145 0.000 2.384 290 D HA -0.137 4.503 4.640 0.001 0.000 0.222 290 D C 1.564 177.607 176.300 -0.429 0.000 0.976 290 D CA 1.434 55.346 54.000 -0.147 0.000 0.915 290 D CB -0.029 40.637 40.800 -0.224 0.000 0.896 290 D HN 0.682 nan 8.370 nan 0.000 0.523 291 Y N -1.827 118.567 120.300 0.156 0.000 2.572 291 Y HA 0.231 4.781 4.550 0.001 0.000 0.274 291 Y C 0.287 176.083 175.900 -0.174 0.000 1.135 291 Y CA -0.377 57.759 58.100 0.059 0.000 1.230 291 Y CB 0.488 39.093 38.460 0.241 0.000 1.293 291 Y HN -0.235 nan 8.280 nan 0.000 0.501 292 F N 2.745 122.858 119.950 0.273 0.000 2.434 292 F HA 0.426 4.954 4.527 0.001 0.000 0.367 292 F C -2.062 173.830 175.800 0.154 0.000 1.093 292 F CA -2.770 55.372 58.000 0.237 0.000 1.085 292 F CB 1.423 40.634 39.000 0.352 0.000 1.322 292 F HN -0.173 nan 8.300 nan 0.000 0.452 293 P HA -0.037 nan 4.420 nan 0.000 0.231 293 P C 0.635 178.005 177.300 0.116 0.000 1.168 293 P CA 0.786 63.957 63.100 0.118 0.000 0.779 293 P CB 0.275 32.008 31.700 0.055 0.000 0.844 294 E N -1.038 119.284 120.200 0.203 0.000 2.401 294 E HA -0.171 4.180 4.350 0.001 0.000 0.199 294 E C 0.539 177.205 176.600 0.110 0.000 1.023 294 E CA 0.367 56.899 56.400 0.220 0.000 0.859 294 E CB -1.200 28.719 29.700 0.364 0.000 0.780 294 E HN 0.352 nan 8.360 nan 0.000 0.523 295 Y N 1.579 121.709 120.300 -0.283 0.000 2.569 295 Y HA 0.017 4.568 4.550 0.001 0.000 0.332 295 Y C 0.732 176.422 175.900 -0.351 0.000 1.120 295 Y CA -0.356 57.236 58.100 -0.847 0.000 1.416 295 Y CB 0.561 38.362 38.460 -1.098 0.000 1.210 295 Y HN -0.186 nan 8.280 nan 0.000 0.528 296 D N 3.342 123.271 120.400 -0.785 0.000 2.392 296 D HA 0.128 4.769 4.640 0.001 0.000 0.206 296 D C 1.087 176.921 176.300 -0.777 0.000 1.046 296 D CA 0.612 54.266 54.000 -0.576 0.000 0.865 296 D CB 0.119 40.761 40.800 -0.264 0.000 0.969 296 D HN 0.807 nan 8.370 nan 0.000 0.509 297 G N 1.094 109.087 108.800 -1.345 0.000 2.712 297 G HA2 0.250 4.210 3.960 0.001 0.000 0.258 297 G HA3 0.250 4.210 3.960 0.001 0.000 0.258 297 G C -2.170 172.457 174.900 -0.456 0.000 1.241 297 G CA -0.623 44.012 45.100 -0.776 0.000 0.923 297 G HN 0.087 nan 8.290 nan 0.000 0.548 298 P HA 0.218 nan 4.420 nan 0.000 0.277 298 P C -0.476 176.900 177.300 0.126 0.000 1.271 298 P CA -0.456 62.639 63.100 -0.008 0.000 0.795 298 P CB 0.647 32.348 31.700 0.002 0.000 1.101 299 Q N -0.060 119.783 119.800 0.073 0.000 2.227 299 Q HA 0.339 4.680 4.340 0.001 0.000 0.245 299 Q C 0.002 176.059 176.000 0.094 0.000 0.926 299 Q CA -0.532 55.332 55.803 0.102 0.000 0.895 299 Q CB 0.787 29.522 28.738 -0.006 0.000 1.230 299 Q HN 0.304 nan 8.270 nan 0.000 0.450 300 R N 0.751 121.322 120.500 0.117 0.000 3.656 300 R HA -0.175 4.165 4.340 0.001 0.000 0.297 300 R C -1.017 175.299 176.300 0.027 0.000 1.166 300 R CA 0.583 56.726 56.100 0.071 0.000 0.799 300 R CB -1.401 28.952 30.300 0.087 0.000 1.285 300 R HN 0.581 nan 8.270 nan 0.000 0.477 301 D N -0.615 119.794 120.400 0.016 0.000 2.469 301 D HA 0.506 5.147 4.640 0.001 0.000 0.251 301 D C 0.872 177.147 176.300 -0.042 0.000 1.173 301 D CA 0.248 54.248 54.000 0.001 0.000 0.882 301 D CB 1.380 42.199 40.800 0.031 0.000 1.129 301 D HN 0.123 nan 8.370 nan 0.000 0.549 302 A N 3.831 126.613 122.820 -0.063 0.000 1.865 302 A HA -0.221 4.099 4.320 0.001 0.000 0.217 302 A C 1.909 179.414 177.584 -0.132 0.000 1.191 302 A CA 1.289 53.265 52.037 -0.102 0.000 0.623 302 A CB -0.384 18.558 19.000 -0.095 0.000 0.826 302 A HN 0.593 nan 8.150 nan 0.000 0.444 303 Q N -0.514 119.217 119.800 -0.114 0.000 2.045 303 Q HA -0.204 4.137 4.340 0.001 0.000 0.206 303 Q C 2.496 178.452 176.000 -0.074 0.000 0.991 303 Q CA 1.938 57.663 55.803 -0.131 0.000 0.851 303 Q CB -0.919 27.770 28.738 -0.082 0.000 0.911 303 Q HN 0.655 nan 8.270 nan 0.000 0.418 304 A N 0.950 123.769 122.820 -0.003 0.000 1.845 304 A HA -0.137 4.183 4.320 0.001 0.000 0.215 304 A C 2.357 180.012 177.584 0.119 0.000 1.195 304 A CA 2.436 54.532 52.037 0.098 0.000 0.616 304 A CB -1.038 18.058 19.000 0.160 0.000 0.832 304 A HN 0.401 nan 8.150 nan 0.000 0.443 305 A N -0.280 122.504 122.820 -0.060 0.000 1.927 305 A HA -0.270 4.051 4.320 0.001 0.000 0.220 305 A C 2.299 179.813 177.584 -0.116 0.000 1.185 305 A CA 2.168 54.022 52.037 -0.306 0.000 0.639 305 A CB -0.603 18.142 19.000 -0.424 0.000 0.820 305 A HN 0.607 nan 8.150 nan 0.000 0.451 306 R N -0.193 120.237 120.500 -0.116 0.000 2.066 306 R HA -0.161 4.179 4.340 0.001 0.000 0.232 306 R C 1.991 178.310 176.300 0.032 0.000 1.131 306 R CA 1.831 57.854 56.100 -0.129 0.000 0.955 306 R CB -0.356 29.701 30.300 -0.406 0.000 0.851 306 R HN 0.675 nan 8.270 nan 0.000 0.432 307 E N -0.108 120.126 120.200 0.057 0.000 2.051 307 E HA -0.221 4.130 4.350 0.001 0.000 0.192 307 E C 1.730 178.436 176.600 0.176 0.000 0.991 307 E CA 1.620 58.117 56.400 0.162 0.000 0.799 307 E CB -0.330 29.453 29.700 0.139 0.000 0.748 307 E HN 0.309 nan 8.360 nan 0.000 0.449 308 F N 1.254 121.248 119.950 0.073 0.000 2.192 308 F HA -0.229 4.298 4.527 0.001 0.000 0.301 308 F C 1.823 177.645 175.800 0.036 0.000 1.079 308 F CA 1.383 59.437 58.000 0.091 0.000 1.303 308 F CB -0.016 39.086 39.000 0.171 0.000 1.024 308 F HN -0.046 nan 8.300 nan 0.000 0.494 309 I N -0.887 119.666 120.570 -0.028 0.000 2.333 309 I HA -0.206 3.964 4.170 0.001 0.000 0.246 309 I C 2.241 178.358 176.117 0.001 0.000 1.106 309 I CA 0.459 61.704 61.300 -0.092 0.000 1.411 309 I CB -0.526 37.453 38.000 -0.035 0.000 1.082 309 I HN 0.195 nan 8.210 nan 0.000 0.420 310 L N 1.384 122.614 121.223 0.011 0.000 2.012 310 L HA -0.243 4.098 4.340 0.001 0.000 0.210 310 L C 2.394 179.264 176.870 0.000 0.000 1.073 310 L CA 1.987 56.821 54.840 -0.011 0.000 0.748 310 L CB -0.803 41.284 42.059 0.046 0.000 0.891 310 L HN 0.068 nan 8.230 nan 0.000 0.431 311 K N -1.185 119.190 120.400 -0.042 0.000 2.020 311 K HA -0.213 4.108 4.320 0.001 0.000 0.212 311 K C 2.112 178.640 176.600 -0.120 0.000 1.050 311 K CA 2.361 58.601 56.287 -0.079 0.000 0.929 311 K CB -0.232 32.209 32.500 -0.098 0.000 0.714 311 K HN 0.338 nan 8.250 nan 0.000 0.443 312 M N -0.811 118.643 119.600 -0.244 0.000 2.149 312 M HA -0.185 4.296 4.480 0.001 0.000 0.261 312 M C 1.781 178.011 176.300 -0.117 0.000 1.064 312 M CA 1.546 56.706 55.300 -0.233 0.000 1.102 312 M CB -0.276 32.117 32.600 -0.344 0.000 1.369 312 M HN 0.100 nan 8.290 nan 0.000 0.408 313 F N -0.444 119.421 119.950 -0.143 0.000 2.234 313 F HA -0.113 4.415 4.527 0.001 0.000 0.296 313 F C 2.285 178.126 175.800 0.069 0.000 1.089 313 F CA 1.305 59.265 58.000 -0.067 0.000 1.343 313 F CB -0.462 38.352 39.000 -0.308 0.000 1.040 313 F HN -0.011 nan 8.300 nan 0.000 0.498 314 V N -4.089 115.910 119.914 0.141 0.000 2.922 314 V HA 0.126 4.247 4.120 0.001 0.000 0.242 314 V C 0.679 176.792 176.094 0.032 0.000 1.094 314 V CA 0.037 62.400 62.300 0.105 0.000 1.106 314 V CB -0.551 31.288 31.823 0.027 0.000 0.799 314 V HN -0.127 nan 8.190 nan 0.000 0.474 315 D N 0.665 121.067 120.400 0.002 0.000 2.372 315 D HA 0.295 4.936 4.640 0.001 0.000 0.243 315 D C 0.883 177.173 176.300 -0.017 0.000 1.297 315 D CA 0.021 54.013 54.000 -0.014 0.000 0.958 315 D CB 0.064 40.851 40.800 -0.021 0.000 1.114 315 D HN 0.235 nan 8.370 nan 0.000 0.496 316 L N -0.201 121.012 121.223 -0.017 0.000 4.063 316 L HA -0.274 4.067 4.340 0.001 0.000 0.468 316 L C 0.297 177.154 176.870 -0.021 0.000 1.118 316 L CA 0.220 55.051 54.840 -0.015 0.000 0.814 316 L CB -1.456 40.597 42.059 -0.009 0.000 1.754 316 L HN 0.307 nan 8.230 nan 0.000 0.897 317 N N 1.337 120.021 118.700 -0.026 0.000 2.589 317 N HA 0.228 4.969 4.740 0.001 0.000 0.232 317 N C -1.209 174.282 175.510 -0.032 0.000 1.015 317 N CA -1.784 51.244 53.050 -0.036 0.000 0.931 317 N CB 1.212 39.669 38.487 -0.051 0.000 1.150 317 N HN -0.013 nan 8.380 nan 0.000 0.512 318 P HA -0.059 nan 4.420 nan 0.000 0.231 318 P C -0.585 176.699 177.300 -0.025 0.000 1.154 318 P CA 0.907 63.994 63.100 -0.022 0.000 0.762 318 P CB 0.229 31.919 31.700 -0.017 0.000 0.790 319 D N -1.057 119.324 120.400 -0.033 0.000 3.071 319 D HA 0.059 4.699 4.640 0.001 0.000 0.259 319 D C 0.336 176.608 176.300 -0.047 0.000 1.331 319 D CA 0.033 54.011 54.000 -0.036 0.000 0.861 319 D CB -0.567 40.213 40.800 -0.034 0.000 1.059 319 D HN -0.141 nan 8.370 nan 0.000 0.486 320 S N 0.709 116.384 115.700 -0.042 0.000 3.844 320 S HA -0.086 4.385 4.470 0.001 0.000 0.193 320 S C 1.325 175.899 174.600 -0.042 0.000 1.255 320 S CA -0.179 57.994 58.200 -0.045 0.000 1.028 320 S CB -0.205 62.972 63.200 -0.038 0.000 1.436 320 S HN 0.211 nan 8.310 nan 0.000 0.442 321 D N 2.232 122.607 120.400 -0.042 0.000 2.117 321 D HA -0.025 4.615 4.640 0.001 0.000 0.198 321 D C 0.707 176.984 176.300 -0.038 0.000 0.982 321 D CA 1.410 55.390 54.000 -0.033 0.000 0.828 321 D CB 0.352 41.137 40.800 -0.025 0.000 0.967 321 D HN 0.536 nan 8.370 nan 0.000 0.464 322 K N -0.810 119.557 120.400 -0.056 0.000 2.331 322 K HA 0.500 4.821 4.320 0.001 0.000 0.238 322 K C -0.635 175.887 176.600 -0.130 0.000 1.058 322 K CA -1.136 55.107 56.287 -0.073 0.000 0.871 322 K CB 1.510 33.972 32.500 -0.063 0.000 1.292 322 K HN -0.169 nan 8.250 nan 0.000 0.470 323 I N 1.152 121.596 120.570 -0.210 0.000 2.396 323 I HA 0.234 4.405 4.170 0.001 0.000 0.292 323 I C -0.334 175.453 176.117 -0.550 0.000 0.999 323 I CA -0.404 60.664 61.300 -0.386 0.000 1.310 323 I CB 0.364 38.053 38.000 -0.519 0.000 1.404 323 I HN 0.344 nan 8.210 nan 0.000 0.496 324 I N 6.317 126.624 120.570 -0.438 0.000 2.339 324 I HA 0.252 4.423 4.170 0.001 0.000 0.290 324 I C -0.829 175.009 176.117 -0.465 0.000 0.994 324 I CA -0.362 60.722 61.300 -0.359 0.000 1.191 324 I CB 0.335 38.276 38.000 -0.098 0.000 1.343 324 I HN 0.297 nan 8.210 nan 0.000 0.458 325 Y N 4.643 124.845 120.300 -0.164 0.000 2.404 325 Y HA 0.425 4.975 4.550 0.001 0.000 0.344 325 Y C 0.857 176.509 175.900 -0.413 0.000 0.995 325 Y CA -0.491 57.456 58.100 -0.254 0.000 1.201 325 Y CB 0.778 39.123 38.460 -0.191 0.000 1.151 325 Y HN 0.571 nan 8.280 nan 0.000 0.517 326 S N 3.985 119.437 115.700 -0.414 0.000 2.472 326 S HA 0.596 5.066 4.470 0.001 0.000 0.303 326 S C -1.200 172.972 174.600 -0.713 0.000 1.099 326 S CA -0.748 57.145 58.200 -0.511 0.000 1.077 326 S CB 1.053 63.992 63.200 -0.434 0.000 1.031 326 S HN 0.649 nan 8.310 nan 0.000 0.487 327 H N 1.754 120.679 119.070 -0.242 0.000 2.759 327 H HA 0.381 4.937 4.556 0.001 0.000 0.354 327 H C -1.343 173.854 175.328 -0.218 0.000 1.074 327 H CA -0.648 55.324 56.048 -0.126 0.000 1.226 327 H CB 1.083 30.989 29.762 0.239 0.000 1.648 327 H HN 0.608 nan 8.280 nan 0.000 0.529 328 F N 2.119 122.212 119.950 0.238 0.000 2.438 328 F HA 0.304 4.832 4.527 0.001 0.000 0.356 328 F C 1.333 177.211 175.800 0.130 0.000 1.099 328 F CA -0.277 57.805 58.000 0.136 0.000 1.185 328 F CB 0.994 40.036 39.000 0.070 0.000 1.115 328 F HN 0.375 nan 8.300 nan 0.000 0.526 329 T N -0.490 114.209 114.554 0.242 0.000 2.887 329 T HA 0.611 4.962 4.350 0.001 0.000 0.292 329 T C -1.259 173.476 174.700 0.059 0.000 1.087 329 T CA -0.979 61.190 62.100 0.114 0.000 1.009 329 T CB 1.728 70.607 68.868 0.018 0.000 1.203 329 T HN 0.761 nan 8.240 nan 0.000 0.518 330 C N 1.596 120.896 119.300 -0.001 0.000 2.660 330 C HA 0.790 5.250 4.460 0.001 0.000 0.336 330 C C 1.480 176.425 174.990 -0.076 0.000 1.058 330 C CA 0.077 59.075 59.018 -0.033 0.000 1.368 330 C CB -0.551 27.168 27.740 -0.036 0.000 1.884 330 C HN 1.164 nan 8.230 nan 0.000 0.454 331 A N 3.243 126.014 122.820 -0.082 0.000 2.119 331 A HA 0.006 4.326 4.320 0.001 0.000 0.217 331 A C 1.927 179.416 177.584 -0.159 0.000 1.153 331 A CA 1.974 53.939 52.037 -0.120 0.000 0.692 331 A CB -0.439 18.517 19.000 -0.073 0.000 0.799 331 A HN 1.162 nan 8.150 nan 0.000 0.458 332 T N -2.526 111.939 114.554 -0.149 0.000 3.100 332 T HA 0.044 4.395 4.350 0.001 0.000 0.253 332 T C 0.396 174.996 174.700 -0.167 0.000 1.118 332 T CA 0.452 62.444 62.100 -0.181 0.000 1.058 332 T CB -0.109 68.630 68.868 -0.214 0.000 0.953 332 T HN 0.312 nan 8.240 nan 0.000 0.515 333 D N 1.507 121.823 120.400 -0.140 0.000 2.396 333 D HA 0.218 4.859 4.640 0.001 0.000 0.225 333 D C 0.767 176.989 176.300 -0.129 0.000 1.121 333 D CA -0.168 53.761 54.000 -0.119 0.000 0.853 333 D CB 1.469 42.213 40.800 -0.093 0.000 1.043 333 D HN -0.010 nan 8.370 nan 0.000 0.500 334 T N 2.933 117.409 114.554 -0.130 0.000 2.915 334 T HA -0.109 4.242 4.350 0.001 0.000 0.269 334 T C 1.373 176.005 174.700 -0.114 0.000 1.071 334 T CA 0.850 62.864 62.100 -0.144 0.000 1.132 334 T CB 0.305 69.092 68.868 -0.135 0.000 0.878 334 T HN 0.370 nan 8.240 nan 0.000 0.479 335 E N 1.177 121.328 120.200 -0.083 0.000 2.076 335 E HA 0.007 4.357 4.350 0.001 0.000 0.190 335 E C 2.075 178.660 176.600 -0.024 0.000 0.979 335 E CA 0.626 56.996 56.400 -0.050 0.000 0.807 335 E CB -0.641 29.028 29.700 -0.052 0.000 0.761 335 E HN 0.473 nan 8.360 nan 0.000 0.454 336 N N 0.431 119.100 118.700 -0.052 0.000 2.036 336 N HA -0.169 4.572 4.740 0.001 0.000 0.195 336 N C 1.579 177.103 175.510 0.023 0.000 1.037 336 N CA 1.418 54.452 53.050 -0.026 0.000 0.855 336 N CB -0.026 38.434 38.487 -0.045 0.000 1.033 336 N HN -0.019 nan 8.380 nan 0.000 0.423 337 I N 1.051 121.582 120.570 -0.065 0.000 2.315 337 I HA -0.150 4.021 4.170 0.001 0.000 0.248 337 I C 2.378 178.473 176.117 -0.037 0.000 1.117 337 I CA 0.984 62.211 61.300 -0.122 0.000 1.404 337 I CB -1.365 36.434 38.000 -0.335 0.000 1.071 337 I HN 0.301 nan 8.210 nan 0.000 0.419 338 R N 0.036 120.518 120.500 -0.029 0.000 2.103 338 R HA -0.252 4.089 4.340 0.001 0.000 0.242 338 R C 2.470 178.845 176.300 0.125 0.000 1.142 338 R CA 1.837 57.950 56.100 0.022 0.000 0.960 338 R CB -0.453 29.839 30.300 -0.014 0.000 0.858 338 R HN 0.288 nan 8.270 nan 0.000 0.439 339 F N 0.413 120.349 119.950 -0.023 0.000 2.149 339 F HA -0.102 4.426 4.527 0.001 0.000 0.294 339 F C 1.915 177.697 175.800 -0.029 0.000 1.095 339 F CA 1.147 59.136 58.000 -0.018 0.000 1.276 339 F CB -0.238 38.749 39.000 -0.021 0.000 1.023 339 F HN -0.215 nan 8.300 nan 0.000 0.480 340 V N 0.035 120.089 119.914 0.233 0.000 2.427 340 V HA -0.272 3.849 4.120 0.001 0.000 0.248 340 V C 2.160 178.238 176.094 -0.026 0.000 1.051 340 V CA 1.868 64.173 62.300 0.008 0.000 1.048 340 V CB -1.023 30.821 31.823 0.034 0.000 0.666 340 V HN 0.425 nan 8.190 nan 0.000 0.456 341 F N 1.297 121.220 119.950 -0.045 0.000 2.367 341 F HA 0.115 4.643 4.527 0.002 0.000 0.298 341 F C 2.232 178.043 175.800 0.018 0.000 1.094 341 F CA 0.539 58.564 58.000 0.042 0.000 1.409 341 F CB -0.509 38.548 39.000 0.095 0.000 1.064 341 F HN 0.068 nan 8.300 nan 0.000 0.528 342 A N 0.468 123.215 122.820 -0.123 0.000 1.883 342 A HA -0.105 4.216 4.320 0.001 0.000 0.217 342 A C 2.496 179.899 177.584 -0.303 0.000 1.186 342 A CA 1.967 53.878 52.037 -0.210 0.000 0.624 342 A CB -1.541 17.362 19.000 -0.162 0.000 0.822 342 A HN 0.422 nan 8.150 nan 0.000 0.444 343 A N -0.590 122.028 122.820 -0.337 0.000 1.873 343 A HA -0.089 4.232 4.320 0.001 0.000 0.218 343 A C 2.256 179.707 177.584 -0.221 0.000 1.193 343 A CA 2.064 53.938 52.037 -0.270 0.000 0.629 343 A CB -1.151 17.691 19.000 -0.263 0.000 0.826 343 A HN 0.469 nan 8.150 nan 0.000 0.447 344 V N 0.408 120.179 119.914 -0.237 0.000 2.343 344 V HA -0.288 3.833 4.120 0.001 0.000 0.247 344 V C 2.559 178.447 176.094 -0.344 0.000 1.051 344 V CA 2.408 64.597 62.300 -0.185 0.000 1.036 344 V CB -0.691 31.175 31.823 0.071 0.000 0.654 344 V HN 0.714 nan 8.190 nan 0.000 0.451 345 K N -0.147 119.888 120.400 -0.608 0.000 2.074 345 K HA -0.260 4.061 4.320 0.001 0.000 0.209 345 K C 1.798 178.321 176.600 -0.127 0.000 1.048 345 K CA 2.147 58.251 56.287 -0.306 0.000 0.926 345 K CB -0.220 32.085 32.500 -0.325 0.000 0.713 345 K HN 0.468 nan 8.250 nan 0.000 0.444 346 D N -0.053 120.241 120.400 -0.177 0.000 2.075 346 D HA -0.121 4.520 4.640 0.001 0.000 0.196 346 D C 1.865 178.085 176.300 -0.132 0.000 0.985 346 D CA 1.639 55.561 54.000 -0.130 0.000 0.834 346 D CB -0.838 39.882 40.800 -0.133 0.000 0.987 346 D HN 0.181 nan 8.370 nan 0.000 0.452 347 T N 1.324 115.769 114.554 -0.181 0.000 2.635 347 T HA -0.236 4.115 4.350 0.001 0.000 0.265 347 T C 2.143 176.719 174.700 -0.207 0.000 1.058 347 T CA 1.389 63.330 62.100 -0.266 0.000 1.162 347 T CB -0.480 68.138 68.868 -0.416 0.000 0.859 347 T HN 0.122 nan 8.240 nan 0.000 0.449 348 I N 0.160 120.650 120.570 -0.133 0.000 2.094 348 I HA -0.118 4.052 4.170 0.001 0.000 0.234 348 I C 2.394 178.516 176.117 0.007 0.000 1.063 348 I CA 1.113 62.385 61.300 -0.048 0.000 1.328 348 I CB -0.457 37.556 38.000 0.021 0.000 1.058 348 I HN 0.186 nan 8.210 nan 0.000 0.400 349 L N 0.253 121.505 121.223 0.048 0.000 2.030 349 L HA -0.380 3.961 4.340 0.001 0.000 0.222 349 L C 2.723 179.586 176.870 -0.010 0.000 1.082 349 L CA 1.790 56.642 54.840 0.020 0.000 0.785 349 L CB -0.931 41.119 42.059 -0.015 0.000 0.895 349 L HN 0.478 nan 8.230 nan 0.000 0.439 350 Q N 0.266 120.044 119.800 -0.037 0.000 1.967 350 Q HA -0.266 4.075 4.340 0.001 0.000 0.210 350 Q C 1.732 177.716 176.000 -0.028 0.000 1.005 350 Q CA 1.848 57.626 55.803 -0.042 0.000 0.862 350 Q CB -0.256 28.442 28.738 -0.067 0.000 0.939 350 Q HN 0.320 nan 8.270 nan 0.000 0.417 351 L N 1.702 122.902 121.223 -0.039 0.000 2.962 351 L HA -0.051 4.290 4.340 0.001 0.000 0.263 351 L C 0.815 177.691 176.870 0.010 0.000 1.152 351 L CA 1.021 55.853 54.840 -0.012 0.000 0.954 351 L CB -0.941 41.107 42.059 -0.019 0.000 1.213 351 L HN 0.307 nan 8.230 nan 0.000 0.422 352 N N -2.046 116.661 118.700 0.011 0.000 2.690 352 N HA 0.108 4.848 4.740 0.001 0.000 0.262 352 N C 0.712 176.231 175.510 0.015 0.000 0.936 352 N CA 0.156 53.219 53.050 0.022 0.000 0.990 352 N CB 0.517 39.026 38.487 0.037 0.000 1.677 352 N HN 0.242 nan 8.380 nan 0.000 0.826 353 L N 0.791 122.018 121.223 0.007 0.000 2.767 353 L HA 0.420 4.761 4.340 0.001 0.000 0.157 353 L C 0.946 177.815 176.870 -0.002 0.000 1.227 353 L CA -0.083 54.758 54.840 0.001 0.000 1.557 353 L CB -0.295 41.760 42.059 -0.007 0.000 2.290 353 L HN -0.122 nan 8.230 nan 0.000 0.495 354 K N 0.000 120.396 120.400 -0.006 0.000 2.780 354 K HA 0.000 4.321 4.320 0.001 0.000 0.191 354 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 354 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 354 K HN 0.000 nan 8.250 nan 0.000 0.543