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 3kcu_1_A DATA FIRST_RESID 29 DATA SEQUENCE KHPLKTFYLA ITAGVFISIA FVFYITATTG TGTMPFGMAK LVGGICFSLG DATA SEQUENCE LILCVVCGAD LFTSTVLIVV AKASGRITWG QLAKNWLNVY FGNLVGALLF DATA SEQUENCE VLLMWLSGEY MTANGQWGLN VLQTADHKVH HTFIEAVCLG ILANLMVCLA DATA SEQUENCE VWMSYSGRSL MDKAFIMVLP VAMFVASGFE HSIANMFMIP MGIVIRDFAS DATA SEQUENCE PEFWTAVGSA PENFSHLTVM NFITDNLIPV TIGNIIGGGL LVGLTYWVIY DATA SEQUENCE LR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 29 K HA 0.000 nan 4.320 nan 0.000 0.191 29 K C 0.000 176.711 176.600 0.185 0.000 0.988 29 K CA 0.000 56.353 56.287 0.110 0.000 0.838 29 K CB 0.000 32.557 32.500 0.094 0.000 1.064 30 H N 0.508 119.603 119.070 0.043 0.000 3.875 30 H HA -0.059 4.497 4.556 0.000 0.000 0.337 30 H C -2.426 172.929 175.328 0.044 0.000 0.913 30 H CA 0.524 56.595 56.048 0.039 0.000 1.007 30 H CB -0.174 29.614 29.762 0.043 0.000 1.394 30 H HN 0.504 nan 8.280 nan 0.000 0.352 31 P HA -0.158 nan 4.420 nan 0.000 0.216 31 P C 1.920 179.306 177.300 0.144 0.000 1.150 31 P CA 0.925 64.065 63.100 0.066 0.000 0.843 31 P CB 0.235 31.906 31.700 -0.049 0.000 0.787 32 L N -0.088 121.291 121.223 0.260 0.000 2.072 32 L HA -0.065 4.275 4.340 0.000 0.000 0.205 32 L C 2.335 179.234 176.870 0.049 0.000 1.079 32 L CA 1.865 56.772 54.840 0.111 0.000 0.752 32 L CB -1.230 40.929 42.059 0.168 0.000 0.906 32 L HN -0.175 nan 8.230 nan 0.000 0.436 33 K N -1.293 119.205 120.400 0.163 0.000 1.991 33 K HA -0.198 4.122 4.320 0.000 0.000 0.212 33 K C 1.916 178.612 176.600 0.160 0.000 1.049 33 K CA 2.180 58.548 56.287 0.136 0.000 0.932 33 K CB -0.316 32.241 32.500 0.095 0.000 0.717 33 K HN 0.304 nan 8.250 nan 0.000 0.441 34 T N 0.851 115.509 114.554 0.174 0.000 2.699 34 T HA -0.196 4.154 4.350 0.000 0.000 0.268 34 T C 1.407 176.223 174.700 0.193 0.000 1.036 34 T CA 1.646 63.854 62.100 0.179 0.000 1.147 34 T CB -0.412 68.570 68.868 0.191 0.000 0.862 34 T HN 0.298 nan 8.240 nan 0.000 0.446 35 F N 0.830 120.790 119.950 0.017 0.000 2.102 35 F HA -0.107 4.420 4.527 0.000 0.000 0.298 35 F C 1.980 177.805 175.800 0.041 0.000 1.105 35 F CA 0.999 58.991 58.000 -0.014 0.000 1.239 35 F CB -0.540 38.375 39.000 -0.141 0.000 0.991 35 F HN 0.138 nan 8.300 nan 0.000 0.474 36 Y N 0.408 120.737 120.300 0.047 0.000 2.224 36 Y HA -0.175 4.375 4.550 0.000 0.000 0.289 36 Y C 2.454 178.281 175.900 -0.122 0.000 1.146 36 Y CA 1.136 59.186 58.100 -0.082 0.000 1.182 36 Y CB -1.222 37.250 38.460 0.019 0.000 0.983 36 Y HN 0.084 nan 8.280 nan 0.000 0.524 37 L N -1.083 120.202 121.223 0.104 0.000 2.131 37 L HA -0.203 4.137 4.340 0.000 0.000 0.210 37 L C 2.584 179.434 176.870 -0.033 0.000 1.092 37 L CA 1.056 55.913 54.840 0.028 0.000 0.759 37 L CB -0.732 41.374 42.059 0.077 0.000 0.903 37 L HN 0.182 nan 8.230 nan 0.000 0.435 38 A N 0.262 123.068 122.820 -0.023 0.000 1.898 38 A HA -0.140 4.180 4.320 0.000 0.000 0.216 38 A C 2.198 179.696 177.584 -0.143 0.000 1.181 38 A CA 1.179 53.190 52.037 -0.043 0.000 0.620 38 A CB -0.535 18.475 19.000 0.016 0.000 0.819 38 A HN 0.320 nan 8.150 nan 0.000 0.442 39 I N -0.150 120.275 120.570 -0.242 0.000 2.208 39 I HA -0.259 3.911 4.170 0.000 0.000 0.245 39 I C 2.560 178.546 176.117 -0.219 0.000 1.097 39 I CA 1.836 62.997 61.300 -0.231 0.000 1.363 39 I CB -0.717 37.149 38.000 -0.223 0.000 1.051 39 I HN 0.271 nan 8.210 nan 0.000 0.413 40 T N 0.793 115.181 114.554 -0.276 0.000 2.720 40 T HA -0.174 4.176 4.350 0.000 0.000 0.268 40 T C 2.031 176.270 174.700 -0.769 0.000 1.037 40 T CA 1.513 63.289 62.100 -0.539 0.000 1.144 40 T CB -0.337 68.219 68.868 -0.520 0.000 0.864 40 T HN 0.499 nan 8.240 nan 0.000 0.444 41 A N 1.282 123.856 122.820 -0.409 0.000 1.969 41 A HA 0.185 4.505 4.320 0.000 0.000 0.218 41 A C 2.612 180.134 177.584 -0.103 0.000 1.169 41 A CA 1.682 53.604 52.037 -0.192 0.000 0.635 41 A CB -1.249 17.749 19.000 -0.002 0.000 0.810 41 A HN 0.511 nan 8.150 nan 0.000 0.445 42 G N -0.463 108.269 108.800 -0.114 0.000 2.402 42 G HA2 -0.099 3.861 3.960 0.000 0.000 0.216 42 G HA3 -0.099 3.861 3.960 0.000 0.000 0.216 42 G C 1.503 176.351 174.900 -0.087 0.000 1.162 42 G CA 1.180 46.252 45.100 -0.047 0.000 0.777 42 G HN 0.291 nan 8.290 nan 0.000 0.539 43 V N 0.741 120.551 119.914 -0.174 0.000 2.287 43 V HA -0.145 3.975 4.120 0.000 0.000 0.248 43 V C 2.581 178.484 176.094 -0.318 0.000 1.053 43 V CA 1.484 63.614 62.300 -0.282 0.000 1.027 43 V CB -0.627 31.072 31.823 -0.206 0.000 0.646 43 V HN 0.258 nan 8.190 nan 0.000 0.447 44 F N -0.632 119.152 119.950 -0.277 0.000 2.126 44 F HA -0.144 4.383 4.527 0.000 0.000 0.299 44 F C 2.175 177.773 175.800 -0.336 0.000 1.096 44 F CA 1.238 59.071 58.000 -0.279 0.000 1.255 44 F CB -1.008 37.893 39.000 -0.165 0.000 0.997 44 F HN 0.139 nan 8.300 nan 0.000 0.479 45 I N -0.703 119.827 120.570 -0.067 0.000 2.546 45 I HA -0.181 3.989 4.170 0.000 0.000 0.255 45 I C 2.251 178.215 176.117 -0.254 0.000 1.163 45 I CA 1.025 62.228 61.300 -0.163 0.000 1.457 45 I CB -0.490 37.521 38.000 0.018 0.000 1.092 45 I HN -0.085 nan 8.210 nan 0.000 0.434 46 S N 0.318 115.821 115.700 -0.329 0.000 2.371 46 S HA -0.044 4.426 4.470 0.000 0.000 0.224 46 S C 2.024 176.165 174.600 -0.765 0.000 1.029 46 S CA 1.338 59.162 58.200 -0.626 0.000 0.978 46 S CB -0.335 62.507 63.200 -0.597 0.000 0.833 46 S HN 0.419 nan 8.310 nan 0.000 0.466 47 I N 1.914 122.016 120.570 -0.779 0.000 2.194 47 I HA -0.285 3.885 4.170 0.000 0.000 0.246 47 I C 2.680 178.647 176.117 -0.251 0.000 1.093 47 I CA 1.192 62.218 61.300 -0.457 0.000 1.355 47 I CB -0.472 37.305 38.000 -0.370 0.000 1.046 47 I HN 0.272 nan 8.210 nan 0.000 0.413 48 A N 0.423 122.999 122.820 -0.406 0.000 1.883 48 A HA -0.245 4.075 4.320 0.000 0.000 0.217 48 A C 2.178 179.542 177.584 -0.366 0.000 1.186 48 A CA 1.649 53.312 52.037 -0.623 0.000 0.624 48 A CB -0.876 17.237 19.000 -1.479 0.000 0.822 48 A HN 0.365 nan 8.150 nan 0.000 0.444 49 F N -0.043 119.715 119.950 -0.320 0.000 2.259 49 F HA -0.043 4.484 4.527 0.000 0.000 0.298 49 F C 2.455 178.369 175.800 0.189 0.000 1.088 49 F CA 0.619 58.675 58.000 0.094 0.000 1.358 49 F CB -0.475 38.650 39.000 0.208 0.000 1.040 49 F HN 0.024 nan 8.300 nan 0.000 0.505 50 V N -0.453 119.616 119.914 0.258 0.000 2.332 50 V HA -0.314 3.807 4.120 0.000 0.000 0.248 50 V C 2.350 178.749 176.094 0.508 0.000 1.055 50 V CA 1.683 64.241 62.300 0.430 0.000 1.038 50 V CB -0.839 31.236 31.823 0.420 0.000 0.651 50 V HN 0.243 nan 8.190 nan 0.000 0.450 51 F N 0.127 120.202 119.950 0.208 0.000 2.134 51 F HA -0.208 4.319 4.527 0.000 0.000 0.299 51 F C 2.382 178.303 175.800 0.201 0.000 1.097 51 F CA 1.691 59.791 58.000 0.167 0.000 1.264 51 F CB -0.991 38.044 39.000 0.058 0.000 1.001 51 F HN 0.354 nan 8.300 nan 0.000 0.479 52 Y N 0.264 120.726 120.300 0.270 0.000 2.181 52 Y HA -0.217 4.333 4.550 0.000 0.000 0.288 52 Y C 2.271 178.241 175.900 0.116 0.000 1.146 52 Y CA 1.869 60.067 58.100 0.164 0.000 1.164 52 Y CB -0.362 38.318 38.460 0.367 0.000 0.982 52 Y HN -0.042 nan 8.280 nan 0.000 0.515 53 I N -0.091 120.629 120.570 0.249 0.000 2.202 53 I HA -0.260 3.910 4.170 0.000 0.000 0.242 53 I C 2.256 178.245 176.117 -0.212 0.000 1.091 53 I CA 1.783 62.996 61.300 -0.145 0.000 1.368 53 I CB -1.617 36.093 38.000 -0.483 0.000 1.058 53 I HN 0.271 nan 8.210 nan 0.000 0.410 54 T N 1.566 116.206 114.554 0.144 0.000 2.635 54 T HA -0.188 4.162 4.350 0.000 0.000 0.267 54 T C 2.012 176.803 174.700 0.151 0.000 1.040 54 T CA 1.920 64.234 62.100 0.357 0.000 1.156 54 T CB -0.375 68.812 68.868 0.533 0.000 0.863 54 T HN 0.462 nan 8.240 nan 0.000 0.430 55 A N 1.377 124.246 122.820 0.082 0.000 1.972 55 A HA -0.095 4.225 4.320 0.000 0.000 0.219 55 A C 2.399 179.892 177.584 -0.152 0.000 1.169 55 A CA 2.039 54.049 52.037 -0.044 0.000 0.635 55 A CB -0.851 18.050 19.000 -0.165 0.000 0.810 55 A HN 0.642 nan 8.150 nan 0.000 0.446 56 T N -3.661 110.730 114.554 -0.272 0.000 3.086 56 T HA 0.174 4.524 4.350 0.000 0.000 0.250 56 T C 0.486 175.074 174.700 -0.185 0.000 1.074 56 T CA 0.411 62.324 62.100 -0.312 0.000 0.988 56 T CB -0.398 68.129 68.868 -0.568 0.000 0.988 56 T HN 0.148 nan 8.240 nan 0.000 0.530 57 T N 2.487 116.974 114.554 -0.112 0.000 2.834 57 T HA 0.467 4.817 4.350 0.000 0.000 0.298 57 T C 1.392 176.088 174.700 -0.007 0.000 0.966 57 T CA 0.631 62.707 62.100 -0.041 0.000 1.141 57 T CB 0.395 69.294 68.868 0.052 0.000 0.905 57 T HN 0.688 nan 8.240 nan 0.000 0.535 58 G N 3.010 111.809 108.800 -0.001 0.000 2.148 58 G HA2 -0.307 3.653 3.960 0.000 0.000 0.254 58 G HA3 -0.307 3.653 3.960 0.000 0.000 0.254 58 G C 0.735 175.628 174.900 -0.011 0.000 0.981 58 G CA 0.435 45.538 45.100 0.006 0.000 0.670 58 G HN 0.995 nan 8.290 nan 0.000 0.528 59 T N -2.107 112.425 114.554 -0.036 0.000 3.278 59 T HA 0.466 4.816 4.350 0.000 0.000 0.251 59 T C 2.141 176.826 174.700 -0.025 0.000 1.039 59 T CA 0.947 63.019 62.100 -0.047 0.000 0.935 59 T CB 0.637 69.447 68.868 -0.097 0.000 1.034 59 T HN 1.038 nan 8.240 nan 0.000 0.575 60 G N 2.453 111.253 108.800 -0.001 0.000 2.442 60 G HA2 -0.261 3.699 3.960 0.000 0.000 0.219 60 G HA3 -0.261 3.699 3.960 0.000 0.000 0.219 60 G C 1.724 176.641 174.900 0.028 0.000 1.141 60 G CA 1.501 46.616 45.100 0.025 0.000 0.763 60 G HN 0.678 nan 8.290 nan 0.000 0.554 61 T N -1.702 112.861 114.554 0.016 0.000 2.985 61 T HA 0.217 4.567 4.350 0.000 0.000 0.266 61 T C 1.482 176.192 174.700 0.015 0.000 1.076 61 T CA 0.109 62.219 62.100 0.017 0.000 1.135 61 T CB -0.137 68.737 68.868 0.011 0.000 0.890 61 T HN 0.163 nan 8.240 nan 0.000 0.480 62 M N 2.312 121.914 119.600 0.004 0.000 2.245 62 M HA 0.258 4.738 4.480 0.000 0.000 0.330 62 M C -2.209 174.103 176.300 0.021 0.000 1.098 62 M CA -1.841 53.458 55.300 -0.002 0.000 1.172 62 M CB 0.122 32.703 32.600 -0.031 0.000 1.467 62 M HN -0.008 nan 8.290 nan 0.000 0.454 63 P HA -0.085 nan 4.420 nan 0.000 0.262 63 P C 0.031 177.375 177.300 0.074 0.000 1.182 63 P CA 0.242 63.378 63.100 0.059 0.000 0.761 63 P CB 0.200 31.923 31.700 0.039 0.000 0.795 64 F N 4.031 123.969 119.950 -0.020 0.000 2.063 64 F HA -0.241 4.286 4.527 0.000 0.000 0.298 64 F C 2.178 177.960 175.800 -0.030 0.000 1.109 64 F CA 2.636 60.622 58.000 -0.023 0.000 1.212 64 F CB -0.821 38.170 39.000 -0.015 0.000 0.973 64 F HN 0.388 nan 8.300 nan 0.000 0.480 65 G N -0.444 108.448 108.800 0.154 0.000 2.422 65 G HA2 -0.256 3.704 3.960 0.000 0.000 0.218 65 G HA3 -0.256 3.704 3.960 0.000 0.000 0.218 65 G C 1.464 176.307 174.900 -0.094 0.000 1.140 65 G CA 0.910 46.022 45.100 0.020 0.000 0.775 65 G HN 0.374 nan 8.290 nan 0.000 0.545 66 M N 1.158 120.718 119.600 -0.066 0.000 2.132 66 M HA 0.252 4.732 4.480 0.000 0.000 0.263 66 M C 2.789 179.010 176.300 -0.132 0.000 1.065 66 M CA 1.325 56.578 55.300 -0.079 0.000 1.122 66 M CB -0.421 32.151 32.600 -0.046 0.000 1.365 66 M HN 0.236 nan 8.290 nan 0.000 0.411 67 A N -0.702 122.016 122.820 -0.170 0.000 1.902 67 A HA -0.188 4.133 4.320 0.000 0.000 0.217 67 A C 2.139 179.553 177.584 -0.284 0.000 1.181 67 A CA 1.831 53.736 52.037 -0.219 0.000 0.623 67 A CB -0.546 18.317 19.000 -0.229 0.000 0.818 67 A HN 0.336 nan 8.150 nan 0.000 0.443 68 K N -0.665 119.521 120.400 -0.356 0.000 2.057 68 K HA -0.024 4.296 4.320 0.000 0.000 0.206 68 K C 1.809 178.292 176.600 -0.196 0.000 1.050 68 K CA 1.080 57.175 56.287 -0.319 0.000 0.935 68 K CB -0.649 31.561 32.500 -0.483 0.000 0.715 68 K HN 0.423 nan 8.250 nan 0.000 0.439 69 L N 0.141 121.257 121.223 -0.179 0.000 2.017 69 L HA -0.145 4.196 4.340 0.000 0.000 0.208 69 L C 1.814 178.603 176.870 -0.135 0.000 1.073 69 L CA 1.611 56.369 54.840 -0.136 0.000 0.745 69 L CB -0.611 41.387 42.059 -0.102 0.000 0.894 69 L HN -0.039 nan 8.230 nan 0.000 0.432 70 V N 0.410 120.236 119.914 -0.146 0.000 2.332 70 V HA -0.232 3.888 4.120 0.000 0.000 0.248 70 V C 2.659 178.633 176.094 -0.200 0.000 1.055 70 V CA 1.829 64.035 62.300 -0.157 0.000 1.038 70 V CB -1.725 30.010 31.823 -0.147 0.000 0.651 70 V HN 0.663 nan 8.190 nan 0.000 0.450 71 G N -0.007 108.656 108.800 -0.227 0.000 2.440 71 G HA2 -0.178 3.782 3.960 0.000 0.000 0.218 71 G HA3 -0.178 3.782 3.960 0.000 0.000 0.218 71 G C 1.619 176.533 174.900 0.024 0.000 1.154 71 G CA 0.999 45.968 45.100 -0.218 0.000 0.767 71 G HN 0.592 nan 8.290 nan 0.000 0.552 72 G N 1.006 109.791 108.800 -0.026 0.000 2.418 72 G HA2 -0.158 3.803 3.960 0.000 0.000 0.217 72 G HA3 -0.158 3.803 3.960 0.000 0.000 0.217 72 G C 1.777 176.617 174.900 -0.099 0.000 1.158 72 G CA 0.787 45.814 45.100 -0.122 0.000 0.771 72 G HN 0.440 nan 8.290 nan 0.000 0.545 73 I N 0.432 120.936 120.570 -0.110 0.000 2.163 73 I HA -0.249 3.921 4.170 0.000 0.000 0.243 73 I C 2.844 178.880 176.117 -0.135 0.000 1.085 73 I CA 0.841 62.087 61.300 -0.092 0.000 1.347 73 I CB -0.365 37.581 38.000 -0.089 0.000 1.044 73 I HN 0.199 nan 8.210 nan 0.000 0.408 74 C N 0.139 119.254 119.300 -0.308 0.000 2.429 74 C HA -0.216 4.244 4.460 0.000 0.000 0.277 74 C C 2.730 177.537 174.990 -0.305 0.000 1.262 74 C CA 0.523 59.105 59.018 -0.726 0.000 1.733 74 C CB -1.162 25.693 27.740 -1.475 0.000 2.010 74 C HN 0.522 nan 8.230 nan 0.000 0.483 75 F N 2.708 122.509 119.950 -0.248 0.000 2.202 75 F HA -0.213 4.314 4.527 0.000 0.000 0.301 75 F C 2.611 178.328 175.800 -0.139 0.000 1.082 75 F CA 1.815 59.716 58.000 -0.165 0.000 1.313 75 F CB -0.179 38.644 39.000 -0.295 0.000 1.024 75 F HN 0.315 nan 8.300 nan 0.000 0.495 76 S N 0.612 116.377 115.700 0.109 0.000 2.440 76 S HA -0.247 4.223 4.470 0.000 0.000 0.238 76 S C 2.185 176.768 174.600 -0.028 0.000 1.010 76 S CA 1.139 59.380 58.200 0.068 0.000 0.972 76 S CB -1.139 62.090 63.200 0.049 0.000 0.774 76 S HN 0.603 nan 8.310 nan 0.000 0.501 77 L N 1.610 122.817 121.223 -0.025 0.000 2.064 77 L HA -0.182 4.158 4.340 0.000 0.000 0.216 77 L C 2.531 179.289 176.870 -0.186 0.000 1.077 77 L CA 2.156 56.961 54.840 -0.058 0.000 0.766 77 L CB -1.525 40.587 42.059 0.089 0.000 0.890 77 L HN 0.554 nan 8.230 nan 0.000 0.435 78 G N -0.220 108.424 108.800 -0.261 0.000 2.446 78 G HA2 -0.287 3.673 3.960 0.000 0.000 0.217 78 G HA3 -0.287 3.673 3.960 0.000 0.000 0.217 78 G C 1.592 176.398 174.900 -0.157 0.000 1.168 78 G CA 0.832 45.758 45.100 -0.290 0.000 0.771 78 G HN 0.388 nan 8.290 nan 0.000 0.551 79 L N -0.031 121.144 121.223 -0.080 0.000 2.093 79 L HA 0.027 4.367 4.340 0.000 0.000 0.208 79 L C 2.891 179.729 176.870 -0.053 0.000 1.085 79 L CA 0.577 55.413 54.840 -0.006 0.000 0.755 79 L CB -0.239 41.857 42.059 0.063 0.000 0.904 79 L HN 0.250 nan 8.230 nan 0.000 0.435 80 I N -0.849 119.651 120.570 -0.116 0.000 2.127 80 I HA -0.348 3.822 4.170 0.000 0.000 0.241 80 I C 2.346 178.330 176.117 -0.221 0.000 1.075 80 I CA 0.956 62.151 61.300 -0.174 0.000 1.334 80 I CB -0.244 37.623 38.000 -0.223 0.000 1.040 80 I HN 0.185 nan 8.210 nan 0.000 0.405 81 L N 0.326 121.341 121.223 -0.346 0.000 2.013 81 L HA -0.299 4.041 4.340 0.000 0.000 0.212 81 L C 2.675 179.350 176.870 -0.326 0.000 1.073 81 L CA 1.843 56.298 54.840 -0.641 0.000 0.753 81 L CB -1.350 39.909 42.059 -1.334 0.000 0.890 81 L HN 0.402 nan 8.230 nan 0.000 0.432 82 C N -1.863 117.427 119.300 -0.016 0.000 2.429 82 C HA -0.122 4.338 4.460 0.000 0.000 0.277 82 C C 2.801 177.877 174.990 0.143 0.000 1.262 82 C CA 0.682 59.845 59.018 0.242 0.000 1.733 82 C CB -0.681 27.185 27.740 0.211 0.000 2.010 82 C HN 0.391 nan 8.230 nan 0.000 0.483 83 V N 0.307 120.256 119.914 0.058 0.000 2.346 83 V HA -0.124 3.996 4.120 0.000 0.000 0.244 83 V C 2.388 178.473 176.094 -0.016 0.000 1.037 83 V CA 1.793 64.122 62.300 0.049 0.000 1.029 83 V CB -0.644 31.194 31.823 0.025 0.000 0.663 83 V HN 0.420 nan 8.190 nan 0.000 0.454 84 V N -0.862 119.013 119.914 -0.065 0.000 2.358 84 V HA -0.243 3.877 4.120 0.000 0.000 0.246 84 V C 2.314 178.387 176.094 -0.034 0.000 1.047 84 V CA 2.135 64.384 62.300 -0.086 0.000 1.035 84 V CB -0.666 31.080 31.823 -0.128 0.000 0.658 84 V HN 0.640 nan 8.190 nan 0.000 0.452 85 C N 0.375 119.682 119.300 0.012 0.000 2.618 85 C HA 0.451 4.911 4.460 0.000 0.000 0.264 85 C C 1.868 176.933 174.990 0.126 0.000 1.334 85 C CA 0.168 59.241 59.018 0.092 0.000 1.731 85 C CB -1.018 26.846 27.740 0.207 0.000 1.852 85 C HN 0.862 nan 8.230 nan 0.000 0.566 86 G N 0.834 109.705 108.800 0.119 0.000 2.182 86 G HA2 0.027 3.987 3.960 0.000 0.000 0.248 86 G HA3 0.027 3.987 3.960 0.000 0.000 0.248 86 G C 0.062 175.044 174.900 0.137 0.000 1.042 86 G CA 0.240 45.411 45.100 0.120 0.000 0.775 86 G HN 0.881 nan 8.290 nan 0.000 0.501 87 A N -0.657 122.268 122.820 0.175 0.000 2.257 87 A HA 0.662 4.982 4.320 0.000 0.000 0.289 87 A C 0.202 177.859 177.584 0.122 0.000 1.095 87 A CA 0.106 52.210 52.037 0.112 0.000 0.836 87 A CB 0.755 19.780 19.000 0.043 0.000 1.111 87 A HN 0.356 nan 8.150 nan 0.000 0.497 88 D N 0.755 121.211 120.400 0.093 0.000 2.464 88 D HA 0.393 5.033 4.640 0.000 0.000 0.243 88 D C -1.516 174.865 176.300 0.135 0.000 1.104 88 D CA -0.232 53.844 54.000 0.128 0.000 0.883 88 D CB 0.787 41.672 40.800 0.141 0.000 1.050 88 D HN 0.257 nan 8.370 nan 0.000 0.524 89 L N 5.480 126.793 121.223 0.151 0.000 2.265 89 L HA 0.379 4.719 4.340 0.000 0.000 0.288 89 L C -0.357 176.633 176.870 0.201 0.000 1.058 89 L CA -0.647 54.301 54.840 0.180 0.000 0.809 89 L CB 0.499 42.662 42.059 0.174 0.000 1.179 89 L HN 0.244 nan 8.230 nan 0.000 0.429 90 F N 6.123 126.109 119.950 0.060 0.000 2.306 90 F HA -0.042 4.485 4.527 0.000 0.000 0.412 90 F C 1.526 177.255 175.800 -0.119 0.000 0.951 90 F CA 1.434 59.417 58.000 -0.027 0.000 1.022 90 F CB -0.300 38.688 39.000 -0.020 0.000 0.852 90 F HN 0.951 nan 8.300 nan 0.000 0.511 91 T N 0.162 114.320 114.554 -0.660 0.000 7.578 91 T HA -0.354 3.996 4.350 0.000 0.000 0.299 91 T C 1.420 175.996 174.700 -0.206 0.000 2.097 91 T CA 1.672 63.382 62.100 -0.650 0.000 3.248 91 T CB -2.480 65.679 68.868 -1.182 0.000 2.014 91 T HN 1.321 nan 8.240 nan 0.000 1.198 92 S N 1.314 116.974 115.700 -0.067 0.000 2.419 92 S HA -0.053 4.417 4.470 0.000 0.000 0.233 92 S C 1.810 176.433 174.600 0.040 0.000 1.016 92 S CA 1.581 59.796 58.200 0.025 0.000 0.974 92 S CB -0.958 62.295 63.200 0.090 0.000 0.786 92 S HN 1.528 nan 8.310 nan 0.000 0.492 93 T N -1.517 113.059 114.554 0.038 0.000 3.186 93 T HA 0.372 4.722 4.350 0.000 0.000 0.257 93 T C 1.208 175.920 174.700 0.021 0.000 1.029 93 T CA 0.191 62.291 62.100 0.001 0.000 0.916 93 T CB 0.293 69.154 68.868 -0.011 0.000 1.041 93 T HN 0.167 nan 8.240 nan 0.000 0.562 94 V N 1.348 121.300 119.914 0.062 0.000 2.490 94 V HA -0.032 4.088 4.120 0.000 0.000 0.250 94 V C 2.115 178.253 176.094 0.074 0.000 1.061 94 V CA 1.608 63.973 62.300 0.109 0.000 1.064 94 V CB -0.516 31.407 31.823 0.168 0.000 0.670 94 V HN 0.665 nan 8.190 nan 0.000 0.461 95 L N -0.644 120.625 121.223 0.077 0.000 2.156 95 L HA -0.069 4.271 4.340 0.000 0.000 0.208 95 L C 2.442 179.448 176.870 0.227 0.000 1.095 95 L CA 0.803 55.704 54.840 0.101 0.000 0.770 95 L CB -0.571 41.535 42.059 0.079 0.000 0.914 95 L HN 0.257 nan 8.230 nan 0.000 0.439 96 I N -0.226 120.421 120.570 0.127 0.000 2.163 96 I HA -0.223 3.947 4.170 0.000 0.000 0.243 96 I C 2.635 178.758 176.117 0.010 0.000 1.085 96 I CA 1.325 62.602 61.300 -0.038 0.000 1.347 96 I CB -1.203 36.505 38.000 -0.486 0.000 1.044 96 I HN 0.052 nan 8.210 nan 0.000 0.408 97 V N 0.806 120.724 119.914 0.007 0.000 2.287 97 V HA -0.255 3.865 4.120 0.000 0.000 0.248 97 V C 2.755 178.864 176.094 0.025 0.000 1.053 97 V CA 1.574 63.886 62.300 0.020 0.000 1.027 97 V CB -0.802 31.040 31.823 0.032 0.000 0.646 97 V HN 0.200 nan 8.190 nan 0.000 0.447 98 V N 0.302 120.232 119.914 0.027 0.000 2.287 98 V HA -0.283 3.837 4.120 0.000 0.000 0.248 98 V C 2.722 178.843 176.094 0.046 0.000 1.053 98 V CA 2.188 64.494 62.300 0.009 0.000 1.027 98 V CB -1.215 30.599 31.823 -0.015 0.000 0.646 98 V HN 0.570 nan 8.190 nan 0.000 0.447 99 A N -0.410 122.483 122.820 0.120 0.000 1.877 99 A HA -0.237 4.083 4.320 0.000 0.000 0.216 99 A C 2.279 179.920 177.584 0.095 0.000 1.186 99 A CA 1.959 54.095 52.037 0.166 0.000 0.620 99 A CB -0.479 18.751 19.000 0.384 0.000 0.822 99 A HN 0.532 nan 8.150 nan 0.000 0.443 100 K N -0.425 120.018 120.400 0.071 0.000 2.211 100 K HA -0.060 4.260 4.320 0.000 0.000 0.204 100 K C 1.746 178.364 176.600 0.031 0.000 1.047 100 K CA 1.073 57.388 56.287 0.046 0.000 0.935 100 K CB -0.231 32.294 32.500 0.041 0.000 0.728 100 K HN 0.450 nan 8.250 nan 0.000 0.452 101 A N 0.333 123.167 122.820 0.023 0.000 2.275 101 A HA 0.087 4.407 4.320 0.000 0.000 0.212 101 A C 0.513 178.097 177.584 -0.000 0.000 1.201 101 A CA 0.067 52.109 52.037 0.007 0.000 0.843 101 A CB 0.049 19.047 19.000 -0.004 0.000 0.873 101 A HN 0.131 nan 8.150 nan 0.000 0.492 102 S N -1.683 114.021 115.700 0.006 0.000 3.581 102 S HA -0.175 4.295 4.470 0.000 0.000 0.354 102 S C 1.355 175.930 174.600 -0.042 0.000 1.059 102 S CA 1.213 59.406 58.200 -0.012 0.000 1.060 102 S CB -1.870 61.318 63.200 -0.020 0.000 0.908 102 S HN 2.341 nan 8.310 nan 0.000 0.475 103 G N 0.270 109.052 108.800 -0.031 0.000 2.175 103 G HA2 -0.372 3.588 3.960 0.000 0.000 0.265 103 G HA3 -0.372 3.588 3.960 0.000 0.000 0.265 103 G C 0.117 175.021 174.900 0.008 0.000 0.979 103 G CA 0.774 45.856 45.100 -0.030 0.000 0.663 103 G HN 0.679 nan 8.290 nan 0.000 0.533 104 R N -0.045 120.449 120.500 -0.009 0.000 4.496 104 R HA 0.696 5.036 4.340 0.000 0.000 0.211 104 R C 0.048 176.340 176.300 -0.013 0.000 1.738 104 R CA 0.088 56.188 56.100 -0.000 0.000 1.528 104 R CB -0.093 30.202 30.300 -0.008 0.000 1.414 104 R HN 0.502 nan 8.270 nan 0.000 0.812 105 I N -0.292 120.261 120.570 -0.028 0.000 2.787 105 I HA 0.214 4.384 4.170 0.000 0.000 0.294 105 I C -0.537 175.497 176.117 -0.139 0.000 1.365 105 I CA -0.503 60.754 61.300 -0.073 0.000 1.029 105 I CB 2.281 40.234 38.000 -0.079 0.000 1.313 105 I HN 0.290 nan 8.210 nan 0.000 0.431 106 T N 2.387 116.867 114.554 -0.124 0.000 2.927 106 T HA 0.279 4.629 4.350 0.000 0.000 0.281 106 T C 0.912 175.525 174.700 -0.145 0.000 0.998 106 T CA -0.400 61.624 62.100 -0.127 0.000 1.019 106 T CB 1.309 70.156 68.868 -0.034 0.000 1.061 106 T HN 0.681 nan 8.240 nan 0.000 0.518 107 W N 1.170 122.394 121.300 -0.127 0.000 2.358 107 W HA -0.012 4.648 4.660 0.000 0.000 0.303 107 W C 2.542 178.919 176.519 -0.236 0.000 1.208 107 W CA 1.763 59.004 57.345 -0.173 0.000 1.274 107 W CB -1.202 28.170 29.460 -0.147 0.000 1.138 107 W HN 1.031 nan 8.180 nan 0.000 0.515 108 G N 0.275 109.100 108.800 0.042 0.000 2.476 108 G HA2 -0.321 3.639 3.960 0.000 0.000 0.218 108 G HA3 -0.321 3.639 3.960 0.000 0.000 0.218 108 G C 1.432 176.264 174.900 -0.115 0.000 1.164 108 G CA 1.138 46.206 45.100 -0.053 0.000 0.768 108 G HN 0.318 nan 8.290 nan 0.000 0.560 109 Q N -0.339 119.403 119.800 -0.097 0.000 2.050 109 Q HA 0.052 4.392 4.340 0.000 0.000 0.202 109 Q C 2.730 178.632 176.000 -0.163 0.000 0.980 109 Q CA 0.911 56.651 55.803 -0.106 0.000 0.840 109 Q CB -0.272 28.420 28.738 -0.077 0.000 0.898 109 Q HN 0.448 nan 8.270 nan 0.000 0.424 110 L N -0.095 121.003 121.223 -0.209 0.000 2.042 110 L HA -0.187 4.153 4.340 0.000 0.000 0.210 110 L C 2.096 178.590 176.870 -0.628 0.000 1.076 110 L CA 1.103 55.784 54.840 -0.266 0.000 0.749 110 L CB -0.372 41.553 42.059 -0.223 0.000 0.893 110 L HN 0.198 nan 8.230 nan 0.000 0.432 111 A N -0.766 121.522 122.820 -0.886 0.000 2.275 111 A HA -0.046 4.274 4.320 0.000 0.000 0.212 111 A C 2.115 179.317 177.584 -0.638 0.000 1.201 111 A CA 0.283 51.383 52.037 -1.561 0.000 0.843 111 A CB -0.214 18.036 19.000 -1.250 0.000 0.873 111 A HN 0.297 nan 8.150 nan 0.000 0.492 112 K N 0.692 120.889 120.400 -0.338 0.000 2.113 112 K HA -0.176 4.144 4.320 0.000 0.000 0.208 112 K C 0.975 177.579 176.600 0.008 0.000 1.047 112 K CA 2.270 58.489 56.287 -0.113 0.000 0.928 112 K CB -0.261 32.197 32.500 -0.069 0.000 0.716 112 K HN 0.583 nan 8.250 nan 0.000 0.446 113 N N -1.024 117.723 118.700 0.077 0.000 2.203 113 N HA 0.037 4.777 4.740 0.000 0.000 0.207 113 N C 0.339 176.108 175.510 0.433 0.000 1.130 113 N CA -0.436 52.751 53.050 0.228 0.000 0.861 113 N CB 0.228 38.848 38.487 0.222 0.000 1.005 113 N HN 0.198 nan 8.380 nan 0.000 0.507 114 W N 1.110 122.537 121.300 0.213 0.000 2.355 114 W HA -0.057 4.603 4.660 0.000 0.000 0.309 114 W C 1.998 178.722 176.519 0.340 0.000 1.206 114 W CA 0.249 57.801 57.345 0.344 0.000 1.284 114 W CB -1.033 28.628 29.460 0.335 0.000 1.145 114 W HN 0.149 nan 8.180 nan 0.000 0.502 115 L N 1.427 122.929 121.223 0.466 0.000 1.989 115 L HA -0.248 4.092 4.340 0.000 0.000 0.211 115 L C 2.159 179.299 176.870 0.450 0.000 1.071 115 L CA 2.512 57.575 54.840 0.371 0.000 0.749 115 L CB -1.541 40.693 42.059 0.291 0.000 0.890 115 L HN -0.050 nan 8.230 nan 0.000 0.431 116 N N -0.435 118.494 118.700 0.382 0.000 2.069 116 N HA -0.182 4.558 4.740 0.000 0.000 0.191 116 N C 1.750 177.529 175.510 0.448 0.000 1.031 116 N CA 2.114 55.396 53.050 0.386 0.000 0.852 116 N CB -0.432 38.224 38.487 0.282 0.000 1.018 116 N HN 0.293 nan 8.380 nan 0.000 0.423 117 V N 0.081 120.237 119.914 0.404 0.000 2.358 117 V HA -0.206 3.914 4.120 0.000 0.000 0.246 117 V C 2.015 178.270 176.094 0.269 0.000 1.047 117 V CA 1.699 64.205 62.300 0.343 0.000 1.035 117 V CB -0.896 31.160 31.823 0.387 0.000 0.658 117 V HN 0.344 nan 8.190 nan 0.000 0.452 118 Y N 0.016 120.356 120.300 0.066 0.000 2.165 118 Y HA -0.258 4.292 4.550 0.000 0.000 0.286 118 Y C 2.139 177.876 175.900 -0.271 0.000 1.155 118 Y CA 1.921 59.819 58.100 -0.336 0.000 1.164 118 Y CB -0.275 37.769 38.460 -0.692 0.000 0.978 118 Y HN 0.237 nan 8.280 nan 0.000 0.513 119 F N -0.678 119.410 119.950 0.230 0.000 2.293 119 F HA 0.083 4.611 4.527 0.000 0.000 0.297 119 F C 2.511 178.429 175.800 0.196 0.000 1.089 119 F CA 1.111 59.231 58.000 0.201 0.000 1.377 119 F CB -0.997 38.161 39.000 0.264 0.000 1.051 119 F HN 0.065 nan 8.300 nan 0.000 0.511 120 G N 0.015 109.018 108.800 0.338 0.000 2.421 120 G HA2 -0.284 3.676 3.960 0.000 0.000 0.216 120 G HA3 -0.284 3.676 3.960 0.000 0.000 0.216 120 G C 1.500 176.329 174.900 -0.118 0.000 1.171 120 G CA 1.105 46.115 45.100 -0.149 0.000 0.775 120 G HN 0.364 nan 8.290 nan 0.000 0.543 121 N N -0.011 118.657 118.700 -0.054 0.000 2.061 121 N HA -0.171 4.570 4.740 0.000 0.000 0.193 121 N C 2.105 177.574 175.510 -0.067 0.000 1.030 121 N CA 1.194 54.201 53.050 -0.070 0.000 0.856 121 N CB -0.198 38.232 38.487 -0.094 0.000 1.023 121 N HN 0.247 nan 8.380 nan 0.000 0.424 122 L N 1.266 122.424 121.223 -0.109 0.000 2.012 122 L HA -0.129 4.211 4.340 0.000 0.000 0.210 122 L C 2.047 178.964 176.870 0.078 0.000 1.073 122 L CA 1.387 56.207 54.840 -0.033 0.000 0.748 122 L CB -0.531 41.501 42.059 -0.045 0.000 0.891 122 L HN -0.024 nan 8.230 nan 0.000 0.431 123 V N 0.222 120.196 119.914 0.100 0.000 2.287 123 V HA -0.254 3.866 4.120 0.000 0.000 0.248 123 V C 2.614 178.753 176.094 0.075 0.000 1.053 123 V CA 1.914 64.279 62.300 0.109 0.000 1.027 123 V CB -1.617 30.272 31.823 0.110 0.000 0.646 123 V HN 0.662 nan 8.190 nan 0.000 0.447 124 G N -0.649 108.161 108.800 0.017 0.000 2.418 124 G HA2 -0.205 3.755 3.960 0.000 0.000 0.217 124 G HA3 -0.205 3.755 3.960 0.000 0.000 0.217 124 G C 1.776 176.753 174.900 0.129 0.000 1.158 124 G CA 1.055 46.174 45.100 0.031 0.000 0.771 124 G HN 0.616 nan 8.290 nan 0.000 0.545 125 A N 0.640 123.545 122.820 0.141 0.000 1.877 125 A HA 0.076 4.396 4.320 0.000 0.000 0.216 125 A C 2.449 180.221 177.584 0.312 0.000 1.186 125 A CA 1.335 53.532 52.037 0.268 0.000 0.620 125 A CB -0.433 18.712 19.000 0.243 0.000 0.822 125 A HN 0.352 nan 8.150 nan 0.000 0.443 126 L N -0.662 120.680 121.223 0.198 0.000 2.046 126 L HA -0.173 4.167 4.340 0.000 0.000 0.208 126 L C 2.564 179.538 176.870 0.172 0.000 1.077 126 L CA 0.984 55.919 54.840 0.159 0.000 0.747 126 L CB -0.649 41.484 42.059 0.123 0.000 0.896 126 L HN 0.371 nan 8.230 nan 0.000 0.432 127 L N -1.299 120.031 121.223 0.178 0.000 2.043 127 L HA -0.270 4.070 4.340 0.000 0.000 0.212 127 L C 2.541 179.546 176.870 0.225 0.000 1.075 127 L CA 1.443 56.383 54.840 0.167 0.000 0.752 127 L CB -0.513 41.635 42.059 0.147 0.000 0.891 127 L HN 0.151 nan 8.230 nan 0.000 0.432 128 F N -0.430 119.623 119.950 0.172 0.000 2.259 128 F HA -0.133 4.394 4.527 0.000 0.000 0.298 128 F C 2.246 178.268 175.800 0.369 0.000 1.088 128 F CA 0.929 59.072 58.000 0.238 0.000 1.358 128 F CB -0.125 39.007 39.000 0.219 0.000 1.040 128 F HN -0.267 nan 8.300 nan 0.000 0.505 129 V N 0.081 120.265 119.914 0.449 0.000 2.287 129 V HA -0.308 3.812 4.120 0.000 0.000 0.248 129 V C 2.361 178.538 176.094 0.138 0.000 1.053 129 V CA 1.835 64.261 62.300 0.210 0.000 1.027 129 V CB -0.844 30.973 31.823 -0.010 0.000 0.646 129 V HN 0.342 nan 8.190 nan 0.000 0.447 130 L N -0.332 120.954 121.223 0.104 0.000 1.989 130 L HA -0.157 4.183 4.340 0.000 0.000 0.211 130 L C 2.224 179.127 176.870 0.054 0.000 1.071 130 L CA 2.006 56.895 54.840 0.082 0.000 0.749 130 L CB -0.812 41.279 42.059 0.052 0.000 0.890 130 L HN 0.288 nan 8.230 nan 0.000 0.431 131 L N -1.008 120.192 121.223 -0.039 0.000 2.012 131 L HA -0.222 4.118 4.340 0.000 0.000 0.210 131 L C 2.358 179.118 176.870 -0.183 0.000 1.073 131 L CA 1.949 56.696 54.840 -0.156 0.000 0.748 131 L CB -0.632 41.241 42.059 -0.309 0.000 0.891 131 L HN 0.287 nan 8.230 nan 0.000 0.431 132 M N -1.580 117.925 119.600 -0.158 0.000 2.117 132 M HA -0.263 4.217 4.480 0.000 0.000 0.262 132 M C 2.156 178.451 176.300 -0.007 0.000 1.065 132 M CA 1.574 56.833 55.300 -0.069 0.000 1.114 132 M CB -1.742 30.976 32.600 0.196 0.000 1.361 132 M HN 0.603 nan 8.290 nan 0.000 0.408 133 W N 1.098 122.341 121.300 -0.095 0.000 2.355 133 W HA -0.208 4.452 4.660 0.000 0.000 0.309 133 W C 1.779 178.223 176.519 -0.126 0.000 1.206 133 W CA 1.157 58.424 57.345 -0.131 0.000 1.284 133 W CB -0.428 28.938 29.460 -0.158 0.000 1.145 133 W HN 0.148 nan 8.180 nan 0.000 0.502 134 L N 1.671 122.776 121.223 -0.196 0.000 2.265 134 L HA -0.232 4.108 4.340 0.000 0.000 0.215 134 L C 2.790 179.478 176.870 -0.304 0.000 1.117 134 L CA 1.601 56.273 54.840 -0.279 0.000 0.782 134 L CB -0.879 41.112 42.059 -0.114 0.000 0.914 134 L HN 0.028 nan 8.230 nan 0.000 0.441 135 S N -0.438 115.098 115.700 -0.273 0.000 2.474 135 S HA -0.050 4.421 4.470 0.000 0.000 0.235 135 S C 1.702 176.127 174.600 -0.292 0.000 0.997 135 S CA 0.633 58.679 58.200 -0.256 0.000 0.949 135 S CB -0.239 62.811 63.200 -0.249 0.000 0.766 135 S HN 0.552 nan 8.310 nan 0.000 0.517 136 G N 1.028 109.604 108.800 -0.372 0.000 2.155 136 G HA2 -0.360 3.600 3.960 0.000 0.000 0.257 136 G HA3 -0.360 3.600 3.960 0.000 0.000 0.257 136 G C 0.478 175.215 174.900 -0.272 0.000 0.983 136 G CA 0.697 45.604 45.100 -0.322 0.000 0.676 136 G HN 0.592 nan 8.290 nan 0.000 0.528 137 E N -0.066 119.929 120.200 -0.342 0.000 2.160 137 E HA -0.148 4.202 4.350 0.000 0.000 0.195 137 E C 2.026 178.339 176.600 -0.479 0.000 0.991 137 E CA 2.013 58.063 56.400 -0.583 0.000 0.810 137 E CB -0.424 28.708 29.700 -0.946 0.000 0.742 137 E HN 1.021 nan 8.360 nan 0.000 0.466 138 Y N -0.842 119.285 120.300 -0.289 0.000 2.384 138 Y HA -0.128 4.422 4.550 0.000 0.000 0.289 138 Y C 1.517 177.478 175.900 0.101 0.000 1.152 138 Y CA 1.081 59.210 58.100 0.049 0.000 1.258 138 Y CB -0.421 38.000 38.460 -0.065 0.000 0.979 138 Y HN 0.037 nan 8.280 nan 0.000 0.549 139 M N 0.662 119.938 119.600 -0.540 0.000 2.595 139 M HA 0.057 4.537 4.480 0.000 0.000 0.248 139 M C 0.346 176.565 176.300 -0.135 0.000 1.119 139 M CA 0.342 55.413 55.300 -0.383 0.000 1.079 139 M CB -1.187 31.133 32.600 -0.467 0.000 1.472 139 M HN 0.115 nan 8.290 nan 0.000 0.501 140 T N 2.010 116.497 114.554 -0.110 0.000 2.946 140 T HA 0.173 4.523 4.350 0.000 0.000 0.312 140 T C 0.872 175.621 174.700 0.081 0.000 1.066 140 T CA 0.833 62.903 62.100 -0.050 0.000 1.138 140 T CB 0.236 69.011 68.868 -0.155 0.000 1.014 140 T HN 0.522 nan 8.240 nan 0.000 0.544 141 A N 4.368 127.217 122.820 0.047 0.000 2.687 141 A HA -0.255 4.065 4.320 0.000 0.000 0.299 141 A C 0.989 178.597 177.584 0.039 0.000 1.497 141 A CA 1.073 53.145 52.037 0.057 0.000 0.751 141 A CB -2.449 16.612 19.000 0.101 0.000 1.048 141 A HN 1.210 nan 8.150 nan 0.000 0.464 142 N N -2.421 116.281 118.700 0.003 0.000 2.740 142 N HA -0.177 4.563 4.740 0.000 0.000 0.248 142 N C 1.168 176.662 175.510 -0.027 0.000 1.062 142 N CA 1.599 54.636 53.050 -0.022 0.000 0.704 142 N CB -1.025 37.450 38.487 -0.020 0.000 0.968 142 N HN 2.568 nan 8.380 nan 0.000 0.547 143 G N -1.023 107.792 108.800 0.026 0.000 2.199 143 G HA2 -0.344 3.616 3.960 0.000 0.000 0.254 143 G HA3 -0.344 3.616 3.960 0.000 0.000 0.254 143 G C 0.704 175.730 174.900 0.210 0.000 0.982 143 G CA 0.563 45.739 45.100 0.128 0.000 0.632 143 G HN 0.475 nan 8.290 nan 0.000 0.529 144 Q N -0.948 118.934 119.800 0.137 0.000 2.170 144 Q HA -0.080 4.261 4.340 0.000 0.000 0.203 144 Q C 2.037 178.168 176.000 0.217 0.000 0.976 144 Q CA 1.812 57.698 55.803 0.138 0.000 0.858 144 Q CB -0.234 28.557 28.738 0.088 0.000 0.907 144 Q HN 0.821 nan 8.270 nan 0.000 0.433 145 W N 1.204 122.562 121.300 0.096 0.000 2.332 145 W HA -0.195 4.465 4.660 0.000 0.000 0.321 145 W C 2.304 178.920 176.519 0.161 0.000 1.219 145 W CA 2.355 59.768 57.345 0.113 0.000 1.277 145 W CB -0.717 28.798 29.460 0.092 0.000 1.161 145 W HN 0.233 nan 8.180 nan 0.000 0.476 146 G N 0.319 109.511 108.800 0.652 0.000 2.440 146 G HA2 -0.326 3.634 3.960 0.000 0.000 0.218 146 G HA3 -0.326 3.634 3.960 0.000 0.000 0.218 146 G C 1.343 176.460 174.900 0.362 0.000 1.154 146 G CA 1.186 46.598 45.100 0.521 0.000 0.767 146 G HN 0.322 nan 8.290 nan 0.000 0.552 147 L N 1.272 122.742 121.223 0.411 0.000 2.046 147 L HA -0.034 4.306 4.340 0.000 0.000 0.208 147 L C 2.322 179.255 176.870 0.106 0.000 1.077 147 L CA 2.243 57.227 54.840 0.241 0.000 0.747 147 L CB -0.740 41.416 42.059 0.162 0.000 0.896 147 L HN 0.237 nan 8.230 nan 0.000 0.432 148 N N -0.385 118.343 118.700 0.048 0.000 2.069 148 N HA -0.189 4.551 4.740 0.000 0.000 0.191 148 N C 1.793 177.254 175.510 -0.082 0.000 1.031 148 N CA 2.002 55.029 53.050 -0.038 0.000 0.852 148 N CB -0.431 37.974 38.487 -0.136 0.000 1.018 148 N HN 0.279 nan 8.380 nan 0.000 0.423 149 V N 1.189 121.008 119.914 -0.159 0.000 2.287 149 V HA -0.225 3.895 4.120 0.000 0.000 0.248 149 V C 2.483 178.498 176.094 -0.131 0.000 1.053 149 V CA 1.447 63.642 62.300 -0.175 0.000 1.027 149 V CB -0.574 31.149 31.823 -0.166 0.000 0.646 149 V HN 0.306 nan 8.190 nan 0.000 0.447 150 L N -0.649 120.484 121.223 -0.149 0.000 2.012 150 L HA -0.270 4.070 4.340 0.000 0.000 0.210 150 L C 2.706 179.526 176.870 -0.083 0.000 1.073 150 L CA 1.866 56.510 54.840 -0.327 0.000 0.748 150 L CB -0.638 40.919 42.059 -0.836 0.000 0.891 150 L HN 0.363 nan 8.230 nan 0.000 0.431 151 Q N -0.900 118.955 119.800 0.092 0.000 2.079 151 Q HA -0.159 4.181 4.340 0.000 0.000 0.200 151 Q C 2.202 178.324 176.000 0.203 0.000 0.974 151 Q CA 1.953 57.919 55.803 0.273 0.000 0.840 151 Q CB -0.213 28.673 28.738 0.248 0.000 0.898 151 Q HN 0.495 nan 8.270 nan 0.000 0.430 152 T N 0.924 115.542 114.554 0.106 0.000 2.708 152 T HA -0.150 4.200 4.350 0.000 0.000 0.266 152 T C 1.944 176.700 174.700 0.092 0.000 1.037 152 T CA 1.261 63.417 62.100 0.093 0.000 1.146 152 T CB -0.310 68.570 68.868 0.020 0.000 0.865 152 T HN 0.390 nan 8.240 nan 0.000 0.435 153 A N 1.520 124.347 122.820 0.012 0.000 1.902 153 A HA -0.147 4.173 4.320 0.000 0.000 0.217 153 A C 2.114 179.755 177.584 0.094 0.000 1.181 153 A CA 2.055 54.090 52.037 -0.005 0.000 0.623 153 A CB -0.845 18.096 19.000 -0.098 0.000 0.818 153 A HN 0.493 nan 8.150 nan 0.000 0.443 154 D N -1.424 119.089 120.400 0.187 0.000 2.117 154 D HA -0.213 4.427 4.640 0.000 0.000 0.197 154 D C 1.747 178.233 176.300 0.310 0.000 0.987 154 D CA 1.643 55.822 54.000 0.298 0.000 0.829 154 D CB -0.298 40.795 40.800 0.488 0.000 0.961 154 D HN 0.670 nan 8.370 nan 0.000 0.460 155 H N 0.255 119.436 119.070 0.185 0.000 2.387 155 H HA -0.022 4.534 4.556 0.000 0.000 0.299 155 H C 1.576 176.886 175.328 -0.030 0.000 1.099 155 H CA 1.741 57.862 56.048 0.122 0.000 1.315 155 H CB 0.158 29.999 29.762 0.132 0.000 1.380 155 H HN 0.039 nan 8.280 nan 0.000 0.513 156 K N 0.114 120.544 120.400 0.050 0.000 2.439 156 K HA -0.009 4.311 4.320 0.000 0.000 0.197 156 K C 1.320 177.803 176.600 -0.194 0.000 1.041 156 K CA 0.929 57.195 56.287 -0.035 0.000 0.970 156 K CB 0.491 33.097 32.500 0.177 0.000 0.773 156 K HN 0.379 nan 8.250 nan 0.000 0.479 157 V N -2.779 117.004 119.914 -0.218 0.000 3.376 157 V HA 0.148 4.268 4.120 0.000 0.000 0.313 157 V C 0.311 176.072 176.094 -0.556 0.000 1.393 157 V CA 0.071 62.205 62.300 -0.277 0.000 1.125 157 V CB -0.431 31.299 31.823 -0.154 0.000 1.037 157 V HN 0.145 nan 8.190 nan 0.000 0.440 158 H N -0.367 118.436 119.070 -0.444 0.000 2.505 158 H HA 0.420 4.976 4.556 0.000 0.000 0.286 158 H C 0.248 175.401 175.328 -0.292 0.000 1.072 158 H CA -0.308 55.508 56.048 -0.386 0.000 1.141 158 H CB 0.029 29.581 29.762 -0.350 0.000 1.550 158 H HN 0.492 nan 8.280 nan 0.000 0.547 159 H N 0.377 119.416 119.070 -0.052 0.000 2.551 159 H HA 0.118 4.674 4.556 0.000 0.000 0.358 159 H C 0.929 176.258 175.328 0.001 0.000 1.151 159 H CA -0.006 56.025 56.048 -0.029 0.000 1.374 159 H CB 0.802 30.544 29.762 -0.034 0.000 1.473 159 H HN 0.297 nan 8.280 nan 0.000 0.574 160 T N -1.491 113.159 114.554 0.159 0.000 2.748 160 T HA -0.028 4.322 4.350 0.000 0.000 0.304 160 T C 1.436 176.228 174.700 0.152 0.000 1.041 160 T CA -0.530 61.653 62.100 0.138 0.000 1.033 160 T CB 0.478 69.415 68.868 0.116 0.000 0.995 160 T HN 0.493 nan 8.240 nan 0.000 0.536 161 F N 0.590 120.564 119.950 0.040 0.000 2.126 161 F HA -0.008 4.519 4.527 0.000 0.000 0.299 161 F C 2.103 177.910 175.800 0.012 0.000 1.096 161 F CA 1.391 59.406 58.000 0.026 0.000 1.255 161 F CB -0.291 38.716 39.000 0.012 0.000 0.997 161 F HN 0.552 nan 8.300 nan 0.000 0.479 162 I N 0.036 120.740 120.570 0.223 0.000 2.252 162 I HA -0.262 3.908 4.170 0.000 0.000 0.245 162 I C 2.235 178.344 176.117 -0.013 0.000 1.102 162 I CA 1.486 62.853 61.300 0.112 0.000 1.385 162 I CB -0.511 37.554 38.000 0.109 0.000 1.064 162 I HN 0.182 nan 8.210 nan 0.000 0.414 163 E N 0.906 121.101 120.200 -0.009 0.000 2.097 163 E HA -0.263 4.088 4.350 0.000 0.000 0.196 163 E C 2.293 178.785 176.600 -0.180 0.000 1.000 163 E CA 1.495 57.849 56.400 -0.076 0.000 0.804 163 E CB -0.216 29.465 29.700 -0.032 0.000 0.740 163 E HN 0.531 nan 8.360 nan 0.000 0.454 164 A N 0.726 123.450 122.820 -0.161 0.000 1.930 164 A HA -0.114 4.206 4.320 0.000 0.000 0.217 164 A C 2.470 179.919 177.584 -0.224 0.000 1.175 164 A CA 0.980 52.902 52.037 -0.191 0.000 0.627 164 A CB -0.454 18.476 19.000 -0.117 0.000 0.815 164 A HN 0.109 nan 8.150 nan 0.000 0.443 165 V N -0.813 118.941 119.914 -0.268 0.000 2.307 165 V HA -0.311 3.809 4.120 0.000 0.000 0.245 165 V C 2.645 178.640 176.094 -0.164 0.000 1.045 165 V CA 2.091 64.257 62.300 -0.224 0.000 1.024 165 V CB -1.108 30.608 31.823 -0.178 0.000 0.651 165 V HN 0.702 nan 8.190 nan 0.000 0.449 166 C N -0.264 118.946 119.300 -0.149 0.000 2.429 166 C HA -0.092 4.368 4.460 0.000 0.000 0.277 166 C C 2.640 177.497 174.990 -0.222 0.000 1.262 166 C CA 0.705 59.628 59.018 -0.158 0.000 1.733 166 C CB -1.153 26.512 27.740 -0.126 0.000 2.010 166 C HN 0.523 nan 8.230 nan 0.000 0.483 167 L N 0.862 121.956 121.223 -0.214 0.000 2.131 167 L HA -0.045 4.296 4.340 0.000 0.000 0.210 167 L C 2.730 179.500 176.870 -0.166 0.000 1.092 167 L CA 1.558 56.276 54.840 -0.203 0.000 0.759 167 L CB -0.889 41.082 42.059 -0.146 0.000 0.903 167 L HN 0.520 nan 8.230 nan 0.000 0.435 168 G N 0.088 108.797 108.800 -0.151 0.000 2.394 168 G HA2 -0.165 3.795 3.960 0.000 0.000 0.215 168 G HA3 -0.165 3.795 3.960 0.000 0.000 0.215 168 G C 1.591 176.393 174.900 -0.163 0.000 1.165 168 G CA 0.399 45.419 45.100 -0.133 0.000 0.784 168 G HN 0.239 nan 8.290 nan 0.000 0.535 169 I N 0.383 120.849 120.570 -0.173 0.000 2.127 169 I HA -0.193 3.977 4.170 0.000 0.000 0.241 169 I C 2.760 178.750 176.117 -0.212 0.000 1.075 169 I CA 0.882 62.082 61.300 -0.167 0.000 1.334 169 I CB -0.245 37.664 38.000 -0.152 0.000 1.040 169 I HN 0.131 nan 8.210 nan 0.000 0.405 170 L N 0.384 121.406 121.223 -0.335 0.000 2.017 170 L HA -0.228 4.112 4.340 0.000 0.000 0.208 170 L C 2.851 179.556 176.870 -0.274 0.000 1.073 170 L CA 1.514 56.050 54.840 -0.507 0.000 0.745 170 L CB -0.741 40.545 42.059 -1.288 0.000 0.894 170 L HN 0.254 nan 8.230 nan 0.000 0.432 171 A N 0.014 122.712 122.820 -0.204 0.000 1.883 171 A HA -0.272 4.048 4.320 0.000 0.000 0.217 171 A C 2.099 179.468 177.584 -0.359 0.000 1.186 171 A CA 2.377 54.236 52.037 -0.297 0.000 0.624 171 A CB -0.708 18.074 19.000 -0.363 0.000 0.822 171 A HN 0.447 nan 8.150 nan 0.000 0.444 172 N N -0.326 118.249 118.700 -0.208 0.000 2.354 172 N HA 0.020 4.760 4.740 0.000 0.000 0.179 172 N C 1.548 177.007 175.510 -0.086 0.000 1.021 172 N CA 0.740 53.712 53.050 -0.130 0.000 0.887 172 N CB -0.383 38.026 38.487 -0.131 0.000 0.974 172 N HN 0.487 nan 8.380 nan 0.000 0.437 173 L N -0.193 120.981 121.223 -0.083 0.000 1.997 173 L HA -0.254 4.086 4.340 0.000 0.000 0.216 173 L C 2.107 178.984 176.870 0.012 0.000 1.074 173 L CA 1.130 55.948 54.840 -0.037 0.000 0.763 173 L CB -0.453 41.580 42.059 -0.043 0.000 0.890 173 L HN 0.253 nan 8.230 nan 0.000 0.434 174 M N -1.012 118.609 119.600 0.035 0.000 2.099 174 M HA -0.133 4.347 4.480 0.000 0.000 0.262 174 M C 2.370 178.741 176.300 0.118 0.000 1.067 174 M CA 1.406 56.780 55.300 0.122 0.000 1.124 174 M CB -1.238 31.518 32.600 0.260 0.000 1.353 174 M HN 0.070 nan 8.290 nan 0.000 0.410 175 V N -0.112 119.825 119.914 0.038 0.000 2.287 175 V HA -0.308 3.812 4.120 0.000 0.000 0.248 175 V C 2.615 178.763 176.094 0.089 0.000 1.053 175 V CA 1.772 64.111 62.300 0.065 0.000 1.027 175 V CB -0.845 30.973 31.823 -0.009 0.000 0.646 175 V HN 0.497 nan 8.190 nan 0.000 0.447 176 C N -0.562 118.774 119.300 0.060 0.000 2.440 176 C HA -0.047 4.413 4.460 0.000 0.000 0.278 176 C C 2.640 177.717 174.990 0.145 0.000 1.295 176 C CA 0.566 59.632 59.018 0.080 0.000 1.738 176 C CB -1.068 26.690 27.740 0.029 0.000 1.987 176 C HN 0.518 nan 8.230 nan 0.000 0.492 177 L N 1.102 122.401 121.223 0.127 0.000 2.046 177 L HA -0.158 4.182 4.340 0.000 0.000 0.208 177 L C 2.908 179.919 176.870 0.235 0.000 1.077 177 L CA 1.619 56.566 54.840 0.178 0.000 0.747 177 L CB -0.768 41.364 42.059 0.123 0.000 0.896 177 L HN 0.332 nan 8.230 nan 0.000 0.432 178 A N -0.357 122.573 122.820 0.183 0.000 1.883 178 A HA -0.181 4.139 4.320 0.000 0.000 0.217 178 A C 2.296 179.988 177.584 0.179 0.000 1.186 178 A CA 2.095 54.234 52.037 0.169 0.000 0.624 178 A CB -0.898 18.194 19.000 0.154 0.000 0.822 178 A HN 0.214 nan 8.150 nan 0.000 0.444 179 V N -1.178 118.851 119.914 0.192 0.000 2.453 179 V HA -0.228 3.892 4.120 0.000 0.000 0.247 179 V C 2.217 178.459 176.094 0.247 0.000 1.048 179 V CA 1.520 63.946 62.300 0.211 0.000 1.049 179 V CB -0.941 30.985 31.823 0.171 0.000 0.672 179 V HN 0.846 nan 8.190 nan 0.000 0.457 180 W N 0.452 121.795 121.300 0.071 0.000 2.335 180 W HA -0.228 4.432 4.660 0.000 0.000 0.311 180 W C 2.290 178.878 176.519 0.115 0.000 1.213 180 W CA 1.977 59.358 57.345 0.059 0.000 1.274 180 W CB -0.270 29.211 29.460 0.034 0.000 1.148 180 W HN 0.240 nan 8.180 nan 0.000 0.498 181 M N 0.229 119.917 119.600 0.148 0.000 2.175 181 M HA -0.199 4.281 4.480 0.000 0.000 0.264 181 M C 2.442 178.731 176.300 -0.019 0.000 1.063 181 M CA 1.835 57.157 55.300 0.037 0.000 1.119 181 M CB -0.784 31.897 32.600 0.135 0.000 1.377 181 M HN -0.112 nan 8.290 nan 0.000 0.415 182 S N -0.386 115.345 115.700 0.050 0.000 2.399 182 S HA -0.154 4.316 4.470 0.000 0.000 0.231 182 S C 1.613 176.188 174.600 -0.043 0.000 1.022 182 S CA 1.241 59.453 58.200 0.020 0.000 0.983 182 S CB -0.274 62.967 63.200 0.068 0.000 0.803 182 S HN 0.493 nan 8.310 nan 0.000 0.480 183 Y N 1.526 121.710 120.300 -0.193 0.000 2.561 183 Y HA 0.025 4.575 4.550 0.000 0.000 0.291 183 Y C 2.530 178.271 175.900 -0.265 0.000 1.141 183 Y CA 0.818 58.782 58.100 -0.227 0.000 1.303 183 Y CB 0.093 38.391 38.460 -0.271 0.000 1.015 183 Y HN 0.444 nan 8.280 nan 0.000 0.547 184 S N -1.166 114.430 115.700 -0.174 0.000 2.575 184 S HA 0.200 4.670 4.470 0.000 0.000 0.215 184 S C 1.077 175.617 174.600 -0.100 0.000 0.966 184 S CA -0.052 58.052 58.200 -0.160 0.000 0.911 184 S CB -0.269 62.825 63.200 -0.176 0.000 0.780 184 S HN 0.196 nan 8.310 nan 0.000 0.514 185 G N 0.934 109.673 108.800 -0.103 0.000 2.503 185 G HA2 0.465 4.425 3.960 0.000 0.000 0.257 185 G HA3 0.465 4.425 3.960 0.000 0.000 0.257 185 G C 0.488 175.335 174.900 -0.088 0.000 1.214 185 G CA -0.810 44.242 45.100 -0.081 0.000 0.839 185 G HN 0.282 nan 8.290 nan 0.000 0.559 186 R N -0.210 120.254 120.500 -0.060 0.000 2.531 186 R HA 0.185 4.525 4.340 0.000 0.000 0.316 186 R C 0.517 176.789 176.300 -0.046 0.000 0.955 186 R CA 0.050 56.117 56.100 -0.054 0.000 1.120 186 R CB 0.371 30.649 30.300 -0.037 0.000 1.361 186 R HN 0.611 nan 8.270 nan 0.000 0.534 187 S N -0.987 114.687 115.700 -0.043 0.000 2.651 187 S HA 0.286 4.756 4.470 0.000 0.000 0.279 187 S C 0.508 175.082 174.600 -0.044 0.000 1.148 187 S CA -0.802 57.379 58.200 -0.032 0.000 0.837 187 S CB 1.596 64.792 63.200 -0.007 0.000 1.138 187 S HN -0.052 nan 8.310 nan 0.000 0.478 188 L N 0.871 122.070 121.223 -0.040 0.000 2.056 188 L HA 0.160 4.500 4.340 0.000 0.000 0.207 188 L C 2.429 179.264 176.870 -0.058 0.000 1.078 188 L CA 1.985 56.786 54.840 -0.065 0.000 0.749 188 L CB -1.191 40.836 42.059 -0.054 0.000 0.901 188 L HN 0.923 nan 8.230 nan 0.000 0.433 189 M N -0.381 119.241 119.600 0.038 0.000 2.073 189 M HA -0.257 4.223 4.480 0.000 0.000 0.258 189 M C 1.854 178.234 176.300 0.132 0.000 1.070 189 M CA 1.846 57.254 55.300 0.181 0.000 1.103 189 M CB -0.731 31.978 32.600 0.183 0.000 1.321 189 M HN 0.275 nan 8.290 nan 0.000 0.405 190 D N -0.267 120.163 120.400 0.051 0.000 2.092 190 D HA -0.175 4.465 4.640 0.000 0.000 0.193 190 D C 2.012 178.303 176.300 -0.015 0.000 0.994 190 D CA 1.530 55.545 54.000 0.026 0.000 0.828 190 D CB -0.292 40.503 40.800 -0.008 0.000 0.963 190 D HN 0.410 nan 8.370 nan 0.000 0.450 191 K N 0.414 120.770 120.400 -0.073 0.000 2.097 191 K HA -0.026 4.294 4.320 0.000 0.000 0.205 191 K C 2.059 178.578 176.600 -0.135 0.000 1.050 191 K CA 1.135 57.356 56.287 -0.110 0.000 0.938 191 K CB 0.016 32.422 32.500 -0.155 0.000 0.718 191 K HN 0.036 nan 8.250 nan 0.000 0.442 192 A N 0.788 123.468 122.820 -0.233 0.000 1.850 192 A HA -0.027 4.293 4.320 0.000 0.000 0.212 192 A C 1.785 179.148 177.584 -0.368 0.000 1.208 192 A CA 0.852 52.642 52.037 -0.412 0.000 0.609 192 A CB -0.614 17.934 19.000 -0.753 0.000 0.860 192 A HN 0.167 nan 8.150 nan 0.000 0.448 193 F N -0.566 119.379 119.950 -0.009 0.000 2.502 193 F HA 0.025 4.552 4.527 0.000 0.000 0.298 193 F C 1.782 177.587 175.800 0.007 0.000 1.111 193 F CA 0.304 58.303 58.000 -0.002 0.000 1.445 193 F CB -0.451 38.545 39.000 -0.006 0.000 1.081 193 F HN 0.198 nan 8.300 nan 0.000 0.558 194 I N -0.257 120.384 120.570 0.117 0.000 2.830 194 I HA -0.184 3.986 4.170 0.000 0.000 0.263 194 I C 1.906 178.074 176.117 0.084 0.000 1.230 194 I CA 1.368 62.724 61.300 0.093 0.000 1.480 194 I CB -0.350 37.688 38.000 0.065 0.000 1.095 194 I HN 0.064 nan 8.210 nan 0.000 0.455 195 M N -1.802 117.836 119.600 0.063 0.000 2.541 195 M HA -0.018 4.462 4.480 0.000 0.000 0.252 195 M C 1.972 178.317 176.300 0.076 0.000 1.125 195 M CA 0.321 55.663 55.300 0.070 0.000 1.091 195 M CB 0.053 32.682 32.600 0.048 0.000 1.420 195 M HN 0.029 nan 8.290 nan 0.000 0.486 196 V N 0.851 120.817 119.914 0.087 0.000 2.233 196 V HA -0.288 3.832 4.120 0.000 0.000 0.247 196 V C 2.336 178.462 176.094 0.052 0.000 1.050 196 V CA 1.613 63.964 62.300 0.085 0.000 1.010 196 V CB -0.587 31.322 31.823 0.143 0.000 0.637 196 V HN 0.345 nan 8.190 nan 0.000 0.444 197 L N 0.436 121.694 121.223 0.058 0.000 2.012 197 L HA -0.074 4.266 4.340 0.000 0.000 0.210 197 L C 0.304 177.200 176.870 0.043 0.000 1.073 197 L CA 2.425 57.288 54.840 0.039 0.000 0.748 197 L CB -2.358 39.729 42.059 0.047 0.000 0.891 197 L HN 0.333 nan 8.230 nan 0.000 0.431 198 P HA -0.070 nan 4.420 nan 0.000 0.219 198 P C 2.068 179.445 177.300 0.129 0.000 1.150 198 P CA 1.058 64.224 63.100 0.110 0.000 0.814 198 P CB 0.167 31.948 31.700 0.134 0.000 0.787 199 V N 1.030 121.002 119.914 0.096 0.000 2.323 199 V HA -0.172 3.948 4.120 0.000 0.000 0.244 199 V C 2.826 178.773 176.094 -0.245 0.000 1.041 199 V CA 2.088 64.410 62.300 0.036 0.000 1.025 199 V CB -1.746 30.129 31.823 0.086 0.000 0.656 199 V HN 0.076 nan 8.190 nan 0.000 0.451 200 A N -0.176 122.551 122.820 -0.155 0.000 1.948 200 A HA -0.295 4.025 4.320 0.000 0.000 0.220 200 A C 2.270 179.707 177.584 -0.244 0.000 1.177 200 A CA 2.413 54.325 52.037 -0.208 0.000 0.636 200 A CB -0.575 18.360 19.000 -0.108 0.000 0.815 200 A HN 0.451 nan 8.150 nan 0.000 0.449 201 M N -0.414 119.102 119.600 -0.140 0.000 2.067 201 M HA -0.130 4.350 4.480 0.000 0.000 0.260 201 M C 2.172 178.346 176.300 -0.210 0.000 1.069 201 M CA 2.488 57.719 55.300 -0.116 0.000 1.117 201 M CB -0.798 31.808 32.600 0.011 0.000 1.334 201 M HN 0.605 nan 8.290 nan 0.000 0.407 202 F N 0.654 120.494 119.950 -0.182 0.000 2.134 202 F HA -0.085 4.442 4.527 0.000 0.000 0.299 202 F C 1.767 177.323 175.800 -0.408 0.000 1.097 202 F CA 1.469 59.340 58.000 -0.214 0.000 1.264 202 F CB -1.535 37.501 39.000 0.061 0.000 1.001 202 F HN -0.009 nan 8.300 nan 0.000 0.479 203 V N 1.373 120.625 119.914 -1.103 0.000 2.283 203 V HA -0.161 3.959 4.120 0.000 0.000 0.243 203 V C 3.004 178.783 176.094 -0.525 0.000 1.039 203 V CA 1.807 63.459 62.300 -1.080 0.000 1.016 203 V CB -1.637 29.352 31.823 -1.391 0.000 0.650 203 V HN 0.542 nan 8.190 nan 0.000 0.449 204 A N -0.198 122.384 122.820 -0.397 0.000 1.940 204 A HA -0.197 4.123 4.320 0.000 0.000 0.219 204 A C 2.295 179.736 177.584 -0.239 0.000 1.176 204 A CA 2.211 54.097 52.037 -0.251 0.000 0.631 204 A CB -0.600 18.278 19.000 -0.203 0.000 0.814 204 A HN 0.518 nan 8.150 nan 0.000 0.446 205 S N -1.219 114.247 115.700 -0.390 0.000 2.603 205 S HA 0.330 4.800 4.470 0.000 0.000 0.220 205 S C 1.359 175.764 174.600 -0.325 0.000 0.967 205 S CA 0.690 58.613 58.200 -0.463 0.000 0.920 205 S CB -0.261 62.326 63.200 -1.023 0.000 0.773 205 S HN 1.604 nan 8.310 nan 0.000 0.529 206 G N 1.718 110.406 108.800 -0.186 0.000 2.225 206 G HA2 -0.268 3.692 3.960 0.000 0.000 0.267 206 G HA3 -0.268 3.692 3.960 0.000 0.000 0.267 206 G C -0.039 175.018 174.900 0.262 0.000 1.024 206 G CA -0.177 44.960 45.100 0.062 0.000 0.784 206 G HN 0.371 nan 8.290 nan 0.000 0.507 207 F N 0.365 120.430 119.950 0.192 0.000 2.490 207 F HA 0.419 4.946 4.527 0.000 0.000 0.336 207 F C 1.045 176.976 175.800 0.219 0.000 1.178 207 F CA -1.190 56.920 58.000 0.183 0.000 1.301 207 F CB 0.512 39.619 39.000 0.178 0.000 1.175 207 F HN 0.050 nan 8.300 nan 0.000 0.593 208 E N 0.995 121.371 120.200 0.294 0.000 2.113 208 E HA 0.095 4.445 4.350 0.000 0.000 0.273 208 E C -0.708 175.974 176.600 0.136 0.000 0.924 208 E CA -0.260 56.279 56.400 0.233 0.000 0.764 208 E CB 1.109 30.905 29.700 0.159 0.000 1.104 208 E HN 0.494 nan 8.360 nan 0.000 0.406 209 H N 2.334 121.466 119.070 0.104 0.000 2.504 209 H HA 0.093 4.649 4.556 0.000 0.000 0.322 209 H C 1.055 176.474 175.328 0.152 0.000 1.055 209 H CA -0.090 55.975 56.048 0.028 0.000 1.231 209 H CB 1.160 30.909 29.762 -0.022 0.000 1.417 209 H HN 0.474 nan 8.280 nan 0.000 0.472 210 S N 5.001 120.584 115.700 -0.194 0.000 2.374 210 S HA -0.164 4.306 4.470 0.000 0.000 0.227 210 S C 1.932 176.558 174.600 0.043 0.000 1.037 210 S CA 0.937 59.116 58.200 -0.035 0.000 1.024 210 S CB -0.030 63.133 63.200 -0.061 0.000 0.861 210 S HN 0.582 nan 8.310 nan 0.000 0.456 211 I N 3.103 123.699 120.570 0.043 0.000 2.233 211 I HA -0.001 4.169 4.170 0.000 0.000 0.243 211 I C 3.126 179.458 176.117 0.359 0.000 1.093 211 I CA 0.994 62.392 61.300 0.164 0.000 1.380 211 I CB -2.181 35.963 38.000 0.241 0.000 1.067 211 I HN 0.395 nan 8.210 nan 0.000 0.413 212 A N 1.696 124.863 122.820 0.579 0.000 1.927 212 A HA -0.254 4.066 4.320 0.000 0.000 0.220 212 A C 2.021 180.014 177.584 0.682 0.000 1.185 212 A CA 2.219 54.629 52.037 0.623 0.000 0.639 212 A CB -0.884 18.462 19.000 0.576 0.000 0.820 212 A HN 0.464 nan 8.150 nan 0.000 0.451 213 N N -0.668 118.342 118.700 0.518 0.000 2.453 213 N HA -0.036 4.704 4.740 0.000 0.000 0.183 213 N C 1.519 177.175 175.510 0.244 0.000 1.041 213 N CA 1.174 54.459 53.050 0.393 0.000 0.900 213 N CB -0.439 38.285 38.487 0.395 0.000 0.961 213 N HN 0.597 nan 8.380 nan 0.000 0.443 214 M N -1.034 118.740 119.600 0.289 0.000 2.296 214 M HA -0.060 4.420 4.480 0.000 0.000 0.265 214 M C 1.575 177.954 176.300 0.131 0.000 1.064 214 M CA 1.013 56.446 55.300 0.221 0.000 1.109 214 M CB -0.104 32.592 32.600 0.160 0.000 1.396 214 M HN 0.068 nan 8.290 nan 0.000 0.430 215 F N 0.521 120.541 119.950 0.117 0.000 2.188 215 F HA -0.096 4.431 4.527 0.000 0.000 0.289 215 F C 2.241 178.037 175.800 -0.007 0.000 1.082 215 F CA 1.106 59.173 58.000 0.110 0.000 1.282 215 F CB -0.178 38.958 39.000 0.226 0.000 1.060 215 F HN 0.000 nan 8.300 nan 0.000 0.493 216 M N 0.961 120.559 119.600 -0.004 0.000 2.086 216 M HA -0.104 4.376 4.480 0.000 0.000 0.261 216 M C 1.819 177.874 176.300 -0.409 0.000 1.067 216 M CA 1.964 57.079 55.300 -0.308 0.000 1.116 216 M CB -0.860 31.458 32.600 -0.470 0.000 1.348 216 M HN 0.295 nan 8.290 nan 0.000 0.407 217 I N -0.425 119.899 120.570 -0.410 0.000 2.333 217 I HA -0.115 4.055 4.170 0.000 0.000 0.246 217 I C -0.677 175.101 176.117 -0.564 0.000 1.106 217 I CA 0.802 61.807 61.300 -0.491 0.000 1.411 217 I CB -1.782 35.876 38.000 -0.571 0.000 1.082 217 I HN 0.200 nan 8.210 nan 0.000 0.420 218 P HA -0.179 nan 4.420 nan 0.000 0.216 218 P C 1.762 178.831 177.300 -0.386 0.000 1.150 218 P CA 1.317 64.142 63.100 -0.458 0.000 0.837 218 P CB -0.014 31.470 31.700 -0.360 0.000 0.786 219 M N -0.227 119.061 119.600 -0.520 0.000 2.149 219 M HA -0.062 4.418 4.480 0.000 0.000 0.261 219 M C 1.924 178.042 176.300 -0.304 0.000 1.064 219 M CA 2.124 57.138 55.300 -0.477 0.000 1.102 219 M CB -1.551 30.587 32.600 -0.769 0.000 1.369 219 M HN -0.106 nan 8.290 nan 0.000 0.408 220 G N -0.144 108.475 108.800 -0.302 0.000 2.421 220 G HA2 -0.169 3.791 3.960 0.000 0.000 0.216 220 G HA3 -0.169 3.791 3.960 0.000 0.000 0.216 220 G C 1.540 176.321 174.900 -0.199 0.000 1.171 220 G CA 1.155 46.120 45.100 -0.225 0.000 0.775 220 G HN 0.544 nan 8.290 nan 0.000 0.543 221 I N 0.372 120.822 120.570 -0.201 0.000 2.208 221 I HA -0.183 3.987 4.170 0.000 0.000 0.245 221 I C 2.775 178.755 176.117 -0.228 0.000 1.097 221 I CA 0.560 61.759 61.300 -0.169 0.000 1.363 221 I CB -0.324 37.589 38.000 -0.146 0.000 1.051 221 I HN 0.031 nan 8.210 nan 0.000 0.413 222 V N 1.062 120.828 119.914 -0.246 0.000 2.295 222 V HA -0.274 3.846 4.120 0.000 0.000 0.246 222 V C 2.319 178.131 176.094 -0.471 0.000 1.049 222 V CA 1.949 64.075 62.300 -0.290 0.000 1.024 222 V CB -0.359 31.286 31.823 -0.296 0.000 0.648 222 V HN 0.320 nan 8.190 nan 0.000 0.447 223 I N -0.422 119.907 120.570 -0.403 0.000 2.226 223 I HA -0.255 3.915 4.170 0.000 0.000 0.245 223 I C 2.755 178.682 176.117 -0.316 0.000 1.100 223 I CA 1.710 62.743 61.300 -0.445 0.000 1.374 223 I CB -0.460 37.352 38.000 -0.315 0.000 1.057 223 I HN 0.223 nan 8.210 nan 0.000 0.413 224 R N 0.927 121.335 120.500 -0.153 0.000 2.091 224 R HA -0.206 4.134 4.340 0.000 0.000 0.238 224 R C 1.653 177.971 176.300 0.030 0.000 1.136 224 R CA 2.100 58.272 56.100 0.120 0.000 0.959 224 R CB -0.189 30.162 30.300 0.086 0.000 0.856 224 R HN 0.322 nan 8.270 nan 0.000 0.437 225 D N -0.899 119.299 120.400 -0.337 0.000 2.194 225 D HA -0.084 4.556 4.640 0.000 0.000 0.204 225 D C 1.004 176.823 176.300 -0.802 0.000 0.964 225 D CA 1.089 54.679 54.000 -0.683 0.000 0.846 225 D CB 0.082 40.160 40.800 -1.203 0.000 0.962 225 D HN 0.266 nan 8.370 nan 0.000 0.490 226 F N 0.370 120.149 119.950 -0.286 0.000 2.728 226 F HA 0.409 4.936 4.527 0.000 0.000 0.314 226 F C 1.008 176.758 175.800 -0.084 0.000 1.094 226 F CA -0.839 56.975 58.000 -0.310 0.000 1.217 226 F CB -0.382 38.175 39.000 -0.739 0.000 1.056 226 F HN -0.250 nan 8.300 nan 0.000 0.577 227 A N 1.242 124.047 122.820 -0.025 0.000 2.587 227 A HA 0.296 4.616 4.320 0.000 0.000 0.233 227 A C 0.899 178.652 177.584 0.282 0.000 1.049 227 A CA 0.346 52.391 52.037 0.012 0.000 0.754 227 A CB -0.252 18.449 19.000 -0.498 0.000 0.977 227 A HN 0.375 nan 8.150 nan 0.000 0.509 228 S N 2.260 118.192 115.700 0.386 0.000 2.600 228 S HA 0.365 4.835 4.470 0.000 0.000 0.265 228 S C -1.921 172.894 174.600 0.358 0.000 1.325 228 S CA -0.639 57.766 58.200 0.341 0.000 1.002 228 S CB 0.375 63.749 63.200 0.289 0.000 0.921 228 S HN 0.473 nan 8.310 nan 0.000 0.554 229 P HA -0.024 nan 4.420 nan 0.000 0.218 229 P C 1.011 178.479 177.300 0.280 0.000 1.149 229 P CA 1.026 64.342 63.100 0.360 0.000 0.817 229 P CB -0.014 31.831 31.700 0.242 0.000 0.785 230 E N -1.275 119.045 120.200 0.201 0.000 2.085 230 E HA -0.181 4.169 4.350 0.000 0.000 0.194 230 E C 1.684 178.349 176.600 0.109 0.000 0.994 230 E CA 0.971 57.448 56.400 0.128 0.000 0.801 230 E CB -1.178 28.573 29.700 0.085 0.000 0.743 230 E HN 0.239 nan 8.360 nan 0.000 0.453 231 F N -0.577 119.351 119.950 -0.036 0.000 2.069 231 F HA -0.191 4.336 4.527 0.000 0.000 0.298 231 F C 1.698 177.455 175.800 -0.071 0.000 1.113 231 F CA 1.635 59.542 58.000 -0.156 0.000 1.214 231 F CB -0.533 38.331 39.000 -0.226 0.000 0.978 231 F HN 0.060 nan 8.300 nan 0.000 0.474 232 W N 0.341 121.728 121.300 0.144 0.000 2.363 232 W HA -0.183 4.478 4.660 0.000 0.000 0.296 232 W C 2.553 179.042 176.519 -0.050 0.000 1.212 232 W CA 1.431 58.793 57.345 0.028 0.000 1.260 232 W CB -0.959 28.607 29.460 0.177 0.000 1.131 232 W HN -0.108 nan 8.180 nan 0.000 0.530 233 T N 0.033 114.710 114.554 0.205 0.000 2.821 233 T HA -0.149 4.201 4.350 0.000 0.000 0.267 233 T C 1.987 176.695 174.700 0.014 0.000 1.046 233 T CA 1.561 63.723 62.100 0.103 0.000 1.139 233 T CB -0.641 68.285 68.868 0.097 0.000 0.871 233 T HN 0.202 nan 8.240 nan 0.000 0.454 234 A N 1.423 124.208 122.820 -0.058 0.000 1.902 234 A HA -0.037 4.283 4.320 0.000 0.000 0.217 234 A C 2.431 179.937 177.584 -0.130 0.000 1.181 234 A CA 1.770 53.747 52.037 -0.101 0.000 0.623 234 A CB -0.740 18.180 19.000 -0.133 0.000 0.818 234 A HN 0.521 nan 8.150 nan 0.000 0.443 235 V N -3.722 116.052 119.914 -0.234 0.000 3.647 235 V HA 0.518 4.639 4.120 0.000 0.000 0.279 235 V C 1.233 177.314 176.094 -0.021 0.000 1.314 235 V CA 0.469 62.664 62.300 -0.174 0.000 1.125 235 V CB -0.968 30.641 31.823 -0.357 0.000 0.907 235 V HN 1.509 nan 8.190 nan 0.000 0.434 236 G N 0.234 109.046 108.800 0.019 0.000 2.273 236 G HA2 -0.252 3.708 3.960 0.000 0.000 0.280 236 G HA3 -0.252 3.708 3.960 0.000 0.000 0.280 236 G C 0.073 175.046 174.900 0.122 0.000 1.047 236 G CA 0.810 45.950 45.100 0.067 0.000 0.869 236 G HN 1.056 nan 8.290 nan 0.000 0.502 237 S N -1.466 114.374 115.700 0.234 0.000 2.971 237 S HA 1.020 5.490 4.470 0.000 0.000 0.320 237 S C -0.154 174.572 174.600 0.209 0.000 1.111 237 S CA 0.644 59.010 58.200 0.278 0.000 0.870 237 S CB 1.751 65.233 63.200 0.469 0.000 1.331 237 S HN 2.051 nan 8.310 nan 0.000 0.635 238 A N 0.604 123.332 122.820 -0.154 0.000 2.605 238 A HA 0.695 5.015 4.320 0.000 0.000 0.294 238 A C -2.712 174.213 177.584 -1.097 0.000 1.062 238 A CA -1.098 50.455 52.037 -0.807 0.000 0.682 238 A CB 0.666 19.439 19.000 -0.378 0.000 1.278 238 A HN 0.444 nan 8.150 nan 0.000 0.410 239 P HA -0.105 nan 4.420 nan 0.000 0.218 239 P C 0.801 177.978 177.300 -0.206 0.000 1.148 239 P CA 1.491 64.220 63.100 -0.619 0.000 0.822 239 P CB 0.232 31.729 31.700 -0.338 0.000 0.784 240 E N -0.392 119.659 120.200 -0.249 0.000 2.267 240 E HA -0.151 4.199 4.350 0.000 0.000 0.197 240 E C 1.393 177.912 176.600 -0.135 0.000 0.998 240 E CA 0.890 57.203 56.400 -0.146 0.000 0.830 240 E CB -0.834 28.780 29.700 -0.144 0.000 0.751 240 E HN 0.302 nan 8.360 nan 0.000 0.491 241 N N -0.514 118.065 118.700 -0.201 0.000 2.461 241 N HA -0.019 4.722 4.740 0.000 0.000 0.188 241 N C -0.337 174.817 175.510 -0.594 0.000 1.134 241 N CA 0.514 53.344 53.050 -0.366 0.000 0.878 241 N CB 0.287 38.506 38.487 -0.446 0.000 0.972 241 N HN 0.155 nan 8.380 nan 0.000 0.456 242 F N -0.404 119.571 119.950 0.042 0.000 2.749 242 F HA 0.189 4.716 4.527 0.000 0.000 0.380 242 F C 1.415 177.267 175.800 0.086 0.000 1.365 242 F CA -0.560 57.506 58.000 0.111 0.000 1.186 242 F CB 0.063 39.164 39.000 0.168 0.000 1.080 242 F HN -0.104 nan 8.300 nan 0.000 0.513 243 S N -1.857 113.930 115.700 0.146 0.000 2.515 243 S HA -0.139 4.331 4.470 0.000 0.000 0.231 243 S C 1.659 176.291 174.600 0.053 0.000 0.987 243 S CA 0.957 59.197 58.200 0.068 0.000 0.936 243 S CB -0.514 62.685 63.200 -0.003 0.000 0.766 243 S HN 0.471 nan 8.310 nan 0.000 0.528 244 H N 0.788 119.913 119.070 0.091 0.000 2.548 244 H HA 0.309 4.865 4.556 0.000 0.000 0.268 244 H C 0.180 175.527 175.328 0.032 0.000 0.975 244 H CA 0.368 56.439 56.048 0.038 0.000 1.195 244 H CB 0.065 29.818 29.762 -0.015 0.000 1.397 244 H HN 0.391 nan 8.280 nan 0.000 0.572 245 L N 3.040 124.373 121.223 0.184 0.000 2.404 245 L HA 0.087 4.427 4.340 0.000 0.000 0.277 245 L C 0.416 177.318 176.870 0.053 0.000 1.184 245 L CA -0.146 54.763 54.840 0.116 0.000 1.013 245 L CB 0.040 42.168 42.059 0.115 0.000 1.318 245 L HN 0.138 nan 8.230 nan 0.000 0.435 246 T N -2.533 112.055 114.554 0.057 0.000 2.901 246 T HA 0.357 4.707 4.350 0.000 0.000 0.293 246 T C 1.103 175.862 174.700 0.098 0.000 1.084 246 T CA -0.809 61.314 62.100 0.039 0.000 1.008 246 T CB 2.049 70.926 68.868 0.015 0.000 1.170 246 T HN -0.079 nan 8.240 nan 0.000 0.509 247 V N 0.926 120.897 119.914 0.097 0.000 2.287 247 V HA -0.153 3.967 4.120 0.000 0.000 0.248 247 V C 2.659 178.854 176.094 0.168 0.000 1.053 247 V CA 2.199 64.606 62.300 0.177 0.000 1.027 247 V CB -0.917 30.983 31.823 0.128 0.000 0.646 247 V HN 0.864 nan 8.190 nan 0.000 0.447 248 M N 0.485 120.140 119.600 0.091 0.000 2.132 248 M HA -0.099 4.382 4.480 0.000 0.000 0.263 248 M C 1.906 178.246 176.300 0.066 0.000 1.065 248 M CA 1.623 56.958 55.300 0.058 0.000 1.122 248 M CB -0.953 31.667 32.600 0.032 0.000 1.365 248 M HN 0.338 nan 8.290 nan 0.000 0.411 249 N N -0.366 118.388 118.700 0.089 0.000 2.069 249 N HA -0.180 4.560 4.740 0.000 0.000 0.191 249 N C 1.583 177.185 175.510 0.152 0.000 1.031 249 N CA 1.401 54.519 53.050 0.113 0.000 0.852 249 N CB -0.866 37.708 38.487 0.144 0.000 1.018 249 N HN 0.383 nan 8.380 nan 0.000 0.423 250 F N 1.936 121.901 119.950 0.024 0.000 2.063 250 F HA -0.172 4.355 4.527 0.000 0.000 0.298 250 F C 2.067 177.886 175.800 0.031 0.000 1.109 250 F CA 1.301 59.313 58.000 0.020 0.000 1.212 250 F CB -0.810 38.198 39.000 0.014 0.000 0.973 250 F HN -0.027 nan 8.300 nan 0.000 0.480 251 I N 0.007 120.423 120.570 -0.258 0.000 2.202 251 I HA -0.291 3.879 4.170 0.000 0.000 0.242 251 I C 2.484 178.502 176.117 -0.166 0.000 1.091 251 I CA 1.937 63.005 61.300 -0.387 0.000 1.368 251 I CB -0.794 37.077 38.000 -0.214 0.000 1.058 251 I HN 0.388 nan 8.210 nan 0.000 0.410 252 T N -3.062 111.467 114.554 -0.042 0.000 2.937 252 T HA -0.031 4.319 4.350 0.000 0.000 0.260 252 T C 1.385 176.124 174.700 0.066 0.000 1.051 252 T CA 0.849 62.967 62.100 0.029 0.000 1.141 252 T CB -0.155 68.744 68.868 0.052 0.000 0.879 252 T HN 0.140 nan 8.240 nan 0.000 0.459 253 D N 0.526 120.957 120.400 0.051 0.000 2.346 253 D HA 0.133 4.773 4.640 0.000 0.000 0.206 253 D C 1.796 178.113 176.300 0.028 0.000 1.001 253 D CA 0.318 54.352 54.000 0.057 0.000 0.871 253 D CB 0.065 40.888 40.800 0.039 0.000 0.943 253 D HN 0.427 nan 8.370 nan 0.000 0.518 254 N N -0.028 118.689 118.700 0.027 0.000 2.909 254 N HA -0.030 4.710 4.740 0.000 0.000 0.243 254 N C 1.637 177.132 175.510 -0.024 0.000 1.018 254 N CA -0.161 52.924 53.050 0.057 0.000 1.068 254 N CB -0.027 38.578 38.487 0.196 0.000 1.651 254 N HN -0.065 nan 8.380 nan 0.000 0.509 255 L N 2.290 123.431 121.223 -0.136 0.000 2.012 255 L HA 0.030 4.370 4.340 0.000 0.000 0.210 255 L C 2.280 179.076 176.870 -0.124 0.000 1.073 255 L CA 1.372 56.092 54.840 -0.200 0.000 0.748 255 L CB -0.640 41.082 42.059 -0.561 0.000 0.891 255 L HN 0.263 nan 8.230 nan 0.000 0.431 256 I N 0.067 120.567 120.570 -0.118 0.000 2.113 256 I HA -0.189 3.981 4.170 0.000 0.000 0.238 256 I C -0.382 175.663 176.117 -0.119 0.000 1.070 256 I CA 1.479 62.742 61.300 -0.062 0.000 1.332 256 I CB -1.550 36.467 38.000 0.029 0.000 1.044 256 I HN 0.280 nan 8.210 nan 0.000 0.402 257 P HA -0.068 nan 4.420 nan 0.000 0.217 257 P C 1.927 179.031 177.300 -0.327 0.000 1.151 257 P CA 1.264 63.995 63.100 -0.616 0.000 0.828 257 P CB -0.025 30.968 31.700 -1.179 0.000 0.788 258 V N 0.433 120.233 119.914 -0.191 0.000 2.407 258 V HA -0.186 3.934 4.120 0.000 0.000 0.248 258 V C 2.585 178.631 176.094 -0.080 0.000 1.055 258 V CA 2.488 64.725 62.300 -0.105 0.000 1.049 258 V CB -1.926 29.887 31.823 -0.016 0.000 0.662 258 V HN 0.183 nan 8.190 nan 0.000 0.455 259 T N 0.261 114.780 114.554 -0.057 0.000 2.777 259 T HA -0.077 4.273 4.350 0.000 0.000 0.266 259 T C 1.851 176.540 174.700 -0.019 0.000 1.040 259 T CA 1.587 63.684 62.100 -0.005 0.000 1.141 259 T CB -0.244 68.613 68.868 -0.020 0.000 0.868 259 T HN 0.325 nan 8.240 nan 0.000 0.444 260 I N 1.314 121.852 120.570 -0.054 0.000 2.118 260 I HA -0.176 3.994 4.170 0.000 0.000 0.241 260 I C 2.920 179.004 176.117 -0.055 0.000 1.070 260 I CA 1.514 62.791 61.300 -0.038 0.000 1.327 260 I CB -0.840 37.147 38.000 -0.020 0.000 1.034 260 I HN 0.328 nan 8.210 nan 0.000 0.405 261 G N 0.498 109.241 108.800 -0.095 0.000 2.446 261 G HA2 -0.286 3.674 3.960 0.000 0.000 0.217 261 G HA3 -0.286 3.674 3.960 0.000 0.000 0.217 261 G C 1.355 176.194 174.900 -0.102 0.000 1.168 261 G CA 1.251 46.289 45.100 -0.104 0.000 0.771 261 G HN 0.467 nan 8.290 nan 0.000 0.551 262 N N 0.208 118.847 118.700 -0.102 0.000 2.061 262 N HA -0.115 4.625 4.740 0.000 0.000 0.193 262 N C 2.196 177.617 175.510 -0.148 0.000 1.030 262 N CA 1.175 54.149 53.050 -0.127 0.000 0.856 262 N CB -0.209 38.215 38.487 -0.106 0.000 1.023 262 N HN 0.315 nan 8.380 nan 0.000 0.424 263 I N 1.045 121.544 120.570 -0.118 0.000 2.226 263 I HA -0.235 3.935 4.170 0.000 0.000 0.245 263 I C 2.063 178.155 176.117 -0.042 0.000 1.100 263 I CA 0.990 62.210 61.300 -0.133 0.000 1.374 263 I CB -0.224 37.758 38.000 -0.031 0.000 1.057 263 I HN 0.174 nan 8.210 nan 0.000 0.413 264 I N 0.636 121.184 120.570 -0.037 0.000 2.226 264 I HA -0.208 3.962 4.170 0.000 0.000 0.245 264 I C 2.640 178.742 176.117 -0.025 0.000 1.100 264 I CA 1.598 62.885 61.300 -0.023 0.000 1.374 264 I CB -0.816 37.163 38.000 -0.036 0.000 1.057 264 I HN 0.273 nan 8.210 nan 0.000 0.413 265 G N 0.437 109.202 108.800 -0.059 0.000 2.404 265 G HA2 -0.161 3.800 3.960 0.000 0.000 0.215 265 G HA3 -0.161 3.800 3.960 0.000 0.000 0.215 265 G C 1.716 176.594 174.900 -0.038 0.000 1.174 265 G CA 0.761 45.823 45.100 -0.063 0.000 0.780 265 G HN 0.477 nan 8.290 nan 0.000 0.537 266 G N 0.953 109.722 108.800 -0.051 0.000 2.446 266 G HA2 0.001 3.961 3.960 0.000 0.000 0.217 266 G HA3 0.001 3.961 3.960 0.000 0.000 0.217 266 G C 1.818 176.766 174.900 0.080 0.000 1.168 266 G CA 1.456 46.545 45.100 -0.017 0.000 0.771 266 G HN 0.601 nan 8.290 nan 0.000 0.551 267 G N 0.909 109.787 108.800 0.130 0.000 2.476 267 G HA2 -0.206 3.754 3.960 0.000 0.000 0.218 267 G HA3 -0.206 3.754 3.960 0.000 0.000 0.218 267 G C 1.835 176.847 174.900 0.187 0.000 1.164 267 G CA 0.887 46.131 45.100 0.240 0.000 0.768 267 G HN 0.428 nan 8.290 nan 0.000 0.560 268 L N -0.199 121.078 121.223 0.090 0.000 2.042 268 L HA -0.041 4.299 4.340 0.000 0.000 0.210 268 L C 2.937 179.838 176.870 0.051 0.000 1.076 268 L CA 0.680 55.556 54.840 0.059 0.000 0.749 268 L CB -0.350 41.713 42.059 0.007 0.000 0.893 268 L HN 0.199 nan 8.230 nan 0.000 0.432 269 L N -1.288 119.950 121.223 0.025 0.000 2.093 269 L HA -0.168 4.172 4.340 0.000 0.000 0.208 269 L C 2.487 179.355 176.870 -0.004 0.000 1.085 269 L CA 0.629 55.459 54.840 -0.018 0.000 0.755 269 L CB -0.396 41.632 42.059 -0.052 0.000 0.904 269 L HN 0.062 nan 8.230 nan 0.000 0.435 270 V N 0.190 120.137 119.914 0.055 0.000 2.295 270 V HA -0.211 3.909 4.120 0.000 0.000 0.246 270 V C 2.649 178.798 176.094 0.091 0.000 1.049 270 V CA 2.026 64.355 62.300 0.048 0.000 1.024 270 V CB -1.229 30.642 31.823 0.080 0.000 0.648 270 V HN 0.562 nan 8.190 nan 0.000 0.447 271 G N 0.053 108.969 108.800 0.193 0.000 2.491 271 G HA2 -0.308 3.652 3.960 0.000 0.000 0.218 271 G HA3 -0.308 3.652 3.960 0.000 0.000 0.218 271 G C 1.588 176.679 174.900 0.317 0.000 1.180 271 G CA 1.366 46.639 45.100 0.288 0.000 0.774 271 G HN 0.433 nan 8.290 nan 0.000 0.562 272 L N 0.989 122.308 121.223 0.161 0.000 2.012 272 L HA -0.060 4.280 4.340 0.000 0.000 0.210 272 L C 2.920 179.865 176.870 0.126 0.000 1.073 272 L CA 2.829 57.738 54.840 0.114 0.000 0.748 272 L CB -1.131 40.931 42.059 0.005 0.000 0.891 272 L HN 0.230 nan 8.230 nan 0.000 0.431 273 T N -1.403 113.173 114.554 0.037 0.000 2.674 273 T HA -0.267 4.083 4.350 0.000 0.000 0.265 273 T C 1.660 176.393 174.700 0.054 0.000 1.039 273 T CA 1.832 63.911 62.100 -0.036 0.000 1.150 273 T CB -0.710 68.074 68.868 -0.139 0.000 0.864 273 T HN 0.516 nan 8.240 nan 0.000 0.427 274 Y N 0.327 120.612 120.300 -0.027 0.000 2.069 274 Y HA -0.302 4.248 4.550 0.000 0.000 0.278 274 Y C 2.097 177.982 175.900 -0.026 0.000 1.175 274 Y CA 1.501 59.554 58.100 -0.078 0.000 1.134 274 Y CB -0.492 37.860 38.460 -0.180 0.000 0.965 274 Y HN 0.247 nan 8.280 nan 0.000 0.498 275 W N -0.716 120.665 121.300 0.135 0.000 2.379 275 W HA -0.165 4.495 4.660 0.000 0.000 0.307 275 W C 2.519 179.060 176.519 0.036 0.000 1.200 275 W CA 2.015 59.417 57.345 0.095 0.000 1.297 275 W CB -0.919 28.609 29.460 0.114 0.000 1.140 275 W HN -0.157 nan 8.180 nan 0.000 0.507 276 V N 0.487 120.533 119.914 0.221 0.000 2.490 276 V HA -0.296 3.824 4.120 0.000 0.000 0.250 276 V C 1.847 177.963 176.094 0.036 0.000 1.061 276 V CA 1.551 63.916 62.300 0.110 0.000 1.064 276 V CB -0.723 31.132 31.823 0.054 0.000 0.670 276 V HN 0.186 nan 8.190 nan 0.000 0.461 277 I N -1.552 119.003 120.570 -0.025 0.000 2.406 277 I HA -0.192 3.978 4.170 0.000 0.000 0.249 277 I C 2.334 178.368 176.117 -0.138 0.000 1.122 277 I CA 1.404 62.654 61.300 -0.084 0.000 1.431 277 I CB -0.282 37.647 38.000 -0.119 0.000 1.087 277 I HN 0.326 nan 8.210 nan 0.000 0.424 278 Y N 1.956 122.049 120.300 -0.343 0.000 2.163 278 Y HA -0.053 4.497 4.550 0.000 0.000 0.288 278 Y C 1.166 176.957 175.900 -0.181 0.000 1.136 278 Y CA 0.961 58.831 58.100 -0.384 0.000 1.147 278 Y CB -0.177 37.907 38.460 -0.627 0.000 0.987 278 Y HN -0.066 nan 8.280 nan 0.000 0.509 279 L N 3.529 124.760 121.223 0.014 0.000 2.699 279 L HA 0.008 4.348 4.340 0.000 0.000 0.283 279 L C 0.388 177.211 176.870 -0.079 0.000 1.166 279 L CA -0.305 54.535 54.840 0.000 0.000 1.043 279 L CB -0.460 41.676 42.059 0.129 0.000 1.369 279 L HN 0.220 nan 8.230 nan 0.000 0.462 280 R N 0.000 120.399 120.500 -0.169 0.000 2.786 280 R HA 0.000 4.340 4.340 0.000 0.000 0.208 280 R CA 0.000 56.013 56.100 -0.146 0.000 0.921 280 R CB 0.000 30.210 30.300 -0.150 0.000 0.687 280 R HN 0.000 nan 8.270 nan 0.000 0.535