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 3kcv_1_G 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 0.000 176.652 176.600 0.087 0.000 0.988 29 K CA 0.000 56.339 56.287 0.086 0.000 0.838 29 K CB 0.000 32.550 32.500 0.083 0.000 1.064 30 H N 4.095 123.206 119.070 0.068 0.000 2.741 30 H HA 0.258 4.828 4.556 0.023 0.000 0.282 30 H C -1.949 173.437 175.328 0.096 0.000 1.122 30 H CA -1.673 54.418 56.048 0.072 0.000 1.293 30 H CB 1.624 31.428 29.762 0.070 0.000 1.415 30 H HN 0.420 nan 8.280 nan 0.000 0.472 31 P HA -0.200 nan 4.420 nan 0.000 0.217 31 P C 1.434 178.850 177.300 0.193 0.000 1.151 31 P CA 0.745 63.905 63.100 0.101 0.000 0.849 31 P CB 0.472 32.169 31.700 -0.006 0.000 0.787 32 L N -0.610 120.759 121.223 0.244 0.000 2.095 32 L HA -0.038 4.316 4.340 0.023 0.000 0.204 32 L C 2.415 179.501 176.870 0.360 0.000 1.080 32 L CA 1.764 56.773 54.840 0.281 0.000 0.759 32 L CB -1.329 40.892 42.059 0.270 0.000 0.914 32 L HN -0.109 nan 8.230 nan 0.000 0.439 33 K N -1.089 119.509 120.400 0.330 0.000 2.057 33 K HA -0.142 4.192 4.320 0.023 0.000 0.206 33 K C 1.993 178.750 176.600 0.260 0.000 1.050 33 K CA 1.601 58.045 56.287 0.262 0.000 0.935 33 K CB -0.013 32.573 32.500 0.142 0.000 0.715 33 K HN 0.225 nan 8.250 nan 0.000 0.439 34 T N 0.871 115.578 114.554 0.255 0.000 2.652 34 T HA -0.177 4.186 4.350 0.023 0.000 0.267 34 T C 1.374 176.229 174.700 0.257 0.000 1.039 34 T CA 1.577 63.817 62.100 0.233 0.000 1.153 34 T CB -0.406 68.601 68.868 0.231 0.000 0.863 34 T HN 0.256 nan 8.240 nan 0.000 0.428 35 F N 0.608 120.648 119.950 0.150 0.000 2.065 35 F HA -0.187 4.353 4.527 0.023 0.000 0.298 35 F C 2.122 177.986 175.800 0.107 0.000 1.112 35 F CA 1.258 59.328 58.000 0.118 0.000 1.212 35 F CB -0.574 38.466 39.000 0.067 0.000 0.975 35 F HN 0.128 nan 8.300 nan 0.000 0.476 36 Y N 0.596 121.004 120.300 0.179 0.000 2.097 36 Y HA -0.270 4.294 4.550 0.022 0.000 0.282 36 Y C 2.413 178.273 175.900 -0.066 0.000 1.152 36 Y CA 1.998 60.124 58.100 0.044 0.000 1.136 36 Y CB -0.928 37.584 38.460 0.086 0.000 0.975 36 Y HN 0.028 nan 8.280 nan 0.000 0.498 37 L N -1.221 120.097 121.223 0.158 0.000 2.127 37 L HA -0.252 4.102 4.340 0.023 0.000 0.211 37 L C 2.581 179.417 176.870 -0.056 0.000 1.089 37 L CA 1.099 55.952 54.840 0.021 0.000 0.757 37 L CB -1.048 41.035 42.059 0.039 0.000 0.899 37 L HN 0.225 nan 8.230 nan 0.000 0.434 38 A N 0.355 123.147 122.820 -0.046 0.000 1.930 38 A HA -0.154 4.180 4.320 0.023 0.000 0.217 38 A C 2.247 179.711 177.584 -0.200 0.000 1.175 38 A CA 1.208 53.185 52.037 -0.099 0.000 0.627 38 A CB -0.504 18.448 19.000 -0.081 0.000 0.815 38 A HN 0.311 nan 8.150 nan 0.000 0.443 39 I N -0.224 120.183 120.570 -0.270 0.000 2.163 39 I HA -0.262 3.922 4.170 0.023 0.000 0.243 39 I C 2.587 178.587 176.117 -0.195 0.000 1.085 39 I CA 1.887 63.042 61.300 -0.242 0.000 1.347 39 I CB -0.455 37.433 38.000 -0.186 0.000 1.044 39 I HN 0.303 nan 8.210 nan 0.000 0.408 40 T N 0.714 115.139 114.554 -0.215 0.000 2.684 40 T HA -0.205 4.159 4.350 0.023 0.000 0.267 40 T C 1.966 176.288 174.700 -0.630 0.000 1.036 40 T CA 1.531 63.377 62.100 -0.423 0.000 1.148 40 T CB -0.369 68.213 68.868 -0.478 0.000 0.863 40 T HN 0.502 nan 8.240 nan 0.000 0.436 41 A N 1.345 123.910 122.820 -0.427 0.000 1.930 41 A HA 0.177 4.511 4.320 0.023 0.000 0.217 41 A C 2.646 180.147 177.584 -0.139 0.000 1.175 41 A CA 1.720 53.596 52.037 -0.269 0.000 0.627 41 A CB -1.346 17.590 19.000 -0.106 0.000 0.815 41 A HN 0.511 nan 8.150 nan 0.000 0.443 42 G N -0.365 108.350 108.800 -0.141 0.000 2.440 42 G HA2 -0.165 3.808 3.960 0.023 0.000 0.218 42 G HA3 -0.165 3.808 3.960 0.023 0.000 0.218 42 G C 1.511 176.334 174.900 -0.128 0.000 1.154 42 G CA 1.349 46.394 45.100 -0.092 0.000 0.767 42 G HN 0.320 nan 8.290 nan 0.000 0.552 43 V N 0.465 120.257 119.914 -0.204 0.000 2.307 43 V HA -0.090 4.044 4.120 0.023 0.000 0.245 43 V C 2.543 178.412 176.094 -0.375 0.000 1.045 43 V CA 1.313 63.383 62.300 -0.383 0.000 1.024 43 V CB -0.619 31.024 31.823 -0.300 0.000 0.651 43 V HN 0.243 nan 8.190 nan 0.000 0.449 44 F N -0.468 119.262 119.950 -0.367 0.000 2.091 44 F HA -0.190 4.350 4.527 0.022 0.000 0.299 44 F C 2.203 177.791 175.800 -0.354 0.000 1.103 44 F CA 1.329 59.133 58.000 -0.327 0.000 1.228 44 F CB -0.960 37.914 39.000 -0.211 0.000 0.984 44 F HN 0.123 nan 8.300 nan 0.000 0.477 45 I N -0.460 120.054 120.570 -0.093 0.000 2.439 45 I HA -0.207 3.977 4.170 0.023 0.000 0.251 45 I C 2.362 178.367 176.117 -0.187 0.000 1.139 45 I CA 1.047 62.234 61.300 -0.187 0.000 1.438 45 I CB -0.683 37.263 38.000 -0.090 0.000 1.085 45 I HN -0.068 nan 8.210 nan 0.000 0.427 46 S N 0.436 115.986 115.700 -0.251 0.000 2.359 46 S HA -0.177 4.307 4.470 0.023 0.000 0.224 46 S C 2.119 176.468 174.600 -0.419 0.000 1.035 46 S CA 1.616 59.510 58.200 -0.510 0.000 1.018 46 S CB -0.506 62.330 63.200 -0.607 0.000 0.876 46 S HN 0.410 nan 8.310 nan 0.000 0.448 47 I N 1.767 122.067 120.570 -0.450 0.000 2.194 47 I HA -0.304 3.880 4.170 0.023 0.000 0.246 47 I C 2.666 178.752 176.117 -0.052 0.000 1.093 47 I CA 1.223 62.407 61.300 -0.193 0.000 1.355 47 I CB -0.440 37.378 38.000 -0.304 0.000 1.046 47 I HN 0.299 nan 8.210 nan 0.000 0.413 48 A N 0.258 122.957 122.820 -0.202 0.000 1.902 48 A HA -0.231 4.103 4.320 0.023 0.000 0.217 48 A C 2.151 179.854 177.584 0.197 0.000 1.181 48 A CA 1.490 53.345 52.037 -0.304 0.000 0.623 48 A CB -0.840 17.449 19.000 -1.185 0.000 0.818 48 A HN 0.347 nan 8.150 nan 0.000 0.443 49 F N 0.130 120.235 119.950 0.258 0.000 2.186 49 F HA -0.094 4.448 4.527 0.025 0.000 0.299 49 F C 2.516 178.576 175.800 0.433 0.000 1.090 49 F CA 0.818 59.107 58.000 0.481 0.000 1.307 49 F CB -0.669 38.620 39.000 0.481 0.000 1.019 49 F HN 0.033 nan 8.300 nan 0.000 0.489 50 V N -0.615 119.614 119.914 0.524 0.000 2.332 50 V HA -0.313 3.821 4.120 0.023 0.000 0.248 50 V C 2.333 178.758 176.094 0.552 0.000 1.055 50 V CA 1.582 64.202 62.300 0.533 0.000 1.038 50 V CB -0.855 31.249 31.823 0.467 0.000 0.651 50 V HN 0.205 nan 8.190 nan 0.000 0.450 51 F N 0.160 120.288 119.950 0.296 0.000 2.134 51 F HA -0.209 4.332 4.527 0.023 0.000 0.299 51 F C 2.386 178.342 175.800 0.260 0.000 1.097 51 F CA 1.629 59.766 58.000 0.228 0.000 1.264 51 F CB -0.958 38.118 39.000 0.128 0.000 1.001 51 F HN 0.349 nan 8.300 nan 0.000 0.479 52 Y N 0.121 120.648 120.300 0.378 0.000 2.224 52 Y HA -0.206 4.357 4.550 0.022 0.000 0.289 52 Y C 2.155 178.122 175.900 0.112 0.000 1.146 52 Y CA 1.635 59.860 58.100 0.208 0.000 1.182 52 Y CB -0.336 38.322 38.460 0.331 0.000 0.983 52 Y HN -0.045 nan 8.280 nan 0.000 0.524 53 I N -0.101 120.544 120.570 0.125 0.000 2.202 53 I HA -0.242 3.941 4.170 0.023 0.000 0.242 53 I C 2.298 178.342 176.117 -0.121 0.000 1.091 53 I CA 1.690 62.851 61.300 -0.232 0.000 1.368 53 I CB -1.724 35.968 38.000 -0.513 0.000 1.058 53 I HN 0.227 nan 8.210 nan 0.000 0.410 54 T N 1.282 116.006 114.554 0.283 0.000 2.788 54 T HA -0.097 4.266 4.350 0.023 0.000 0.268 54 T C 1.960 176.785 174.700 0.208 0.000 1.044 54 T CA 1.511 63.868 62.100 0.429 0.000 1.139 54 T CB -0.152 69.014 68.868 0.497 0.000 0.867 54 T HN 0.445 nan 8.240 nan 0.000 0.454 55 A N 1.414 124.299 122.820 0.108 0.000 1.930 55 A HA -0.030 4.304 4.320 0.023 0.000 0.215 55 A C 2.525 180.036 177.584 -0.121 0.000 1.176 55 A CA 1.772 53.801 52.037 -0.015 0.000 0.632 55 A CB -0.776 18.157 19.000 -0.112 0.000 0.819 55 A HN 0.591 nan 8.150 nan 0.000 0.445 56 T N -3.291 111.106 114.554 -0.263 0.000 3.081 56 T HA 0.067 4.431 4.350 0.023 0.000 0.255 56 T C 0.737 175.323 174.700 -0.190 0.000 1.113 56 T CA 0.739 62.659 62.100 -0.300 0.000 1.082 56 T CB -0.755 67.785 68.868 -0.546 0.000 0.939 56 T HN 0.178 nan 8.240 nan 0.000 0.506 57 T N 2.781 117.252 114.554 -0.139 0.000 2.778 57 T HA 0.394 4.758 4.350 0.023 0.000 0.282 57 T C 1.356 176.049 174.700 -0.012 0.000 0.983 57 T CA 1.019 63.085 62.100 -0.056 0.000 1.193 57 T CB -0.324 68.574 68.868 0.051 0.000 0.938 57 T HN 0.851 nan 8.240 nan 0.000 0.523 58 G N 3.119 111.911 108.800 -0.012 0.000 2.130 58 G HA2 -0.260 3.714 3.960 0.023 0.000 0.216 58 G HA3 -0.260 3.714 3.960 0.023 0.000 0.216 58 G C 0.566 175.460 174.900 -0.010 0.000 0.999 58 G CA 0.185 45.287 45.100 0.002 0.000 0.686 58 G HN 1.061 nan 8.290 nan 0.000 0.515 59 T N -2.550 111.986 114.554 -0.029 0.000 3.258 59 T HA 0.518 4.882 4.350 0.023 0.000 0.263 59 T C 1.916 176.615 174.700 -0.002 0.000 0.983 59 T CA 0.933 63.015 62.100 -0.030 0.000 0.907 59 T CB 0.787 69.612 68.868 -0.072 0.000 1.096 59 T HN 1.040 nan 8.240 nan 0.000 0.556 60 G N 1.761 110.569 108.800 0.013 0.000 2.509 60 G HA2 -0.094 3.880 3.960 0.023 0.000 0.218 60 G HA3 -0.094 3.880 3.960 0.023 0.000 0.218 60 G C 1.529 176.452 174.900 0.037 0.000 1.124 60 G CA 1.201 46.322 45.100 0.036 0.000 0.776 60 G HN 0.673 nan 8.290 nan 0.000 0.547 61 T N -2.544 112.025 114.554 0.024 0.000 3.015 61 T HA 0.335 4.699 4.350 0.023 0.000 0.250 61 T C 1.304 176.017 174.700 0.022 0.000 1.057 61 T CA -0.269 61.845 62.100 0.023 0.000 1.066 61 T CB -0.042 68.835 68.868 0.015 0.000 0.959 61 T HN 0.036 nan 8.240 nan 0.000 0.488 62 M N 2.592 122.200 119.600 0.015 0.000 2.248 62 M HA 0.283 4.777 4.480 0.023 0.000 0.337 62 M C -2.296 174.024 176.300 0.032 0.000 1.121 62 M CA -1.705 53.600 55.300 0.008 0.000 1.155 62 M CB 0.241 32.830 32.600 -0.020 0.000 1.514 62 M HN -0.025 nan 8.290 nan 0.000 0.452 63 P HA -0.081 nan 4.420 nan 0.000 0.261 63 P C 0.309 177.663 177.300 0.091 0.000 1.183 63 P CA 0.194 63.334 63.100 0.068 0.000 0.761 63 P CB 0.121 31.847 31.700 0.043 0.000 0.785 64 F N 4.722 124.665 119.950 -0.011 0.000 2.048 64 F HA -0.324 4.217 4.527 0.023 0.000 0.296 64 F C 2.216 178.005 175.800 -0.019 0.000 1.109 64 F CA 2.829 60.822 58.000 -0.012 0.000 1.214 64 F CB -1.125 37.872 39.000 -0.004 0.000 0.963 64 F HN 0.403 nan 8.300 nan 0.000 0.491 65 G N 0.019 108.825 108.800 0.010 0.000 2.639 65 G HA2 -0.352 3.622 3.960 0.023 0.000 0.216 65 G HA3 -0.352 3.622 3.960 0.023 0.000 0.216 65 G C 1.546 176.362 174.900 -0.139 0.000 1.267 65 G CA 1.301 46.343 45.100 -0.097 0.000 0.801 65 G HN 0.349 nan 8.290 nan 0.000 0.592 66 M N 1.387 120.945 119.600 -0.069 0.000 2.103 66 M HA -0.150 4.344 4.480 0.023 0.000 0.255 66 M C 2.868 179.102 176.300 -0.110 0.000 1.074 66 M CA 1.697 56.955 55.300 -0.071 0.000 1.090 66 M CB -0.977 31.600 32.600 -0.038 0.000 1.325 66 M HN 0.345 nan 8.290 nan 0.000 0.403 67 A N -1.078 121.662 122.820 -0.132 0.000 1.883 67 A HA -0.211 4.122 4.320 0.023 0.000 0.217 67 A C 2.186 179.638 177.584 -0.220 0.000 1.186 67 A CA 2.091 54.028 52.037 -0.166 0.000 0.624 67 A CB -0.552 18.354 19.000 -0.157 0.000 0.822 67 A HN 0.394 nan 8.150 nan 0.000 0.444 68 K N -0.713 119.508 120.400 -0.299 0.000 2.155 68 K HA 0.046 4.380 4.320 0.023 0.000 0.203 68 K C 1.741 178.240 176.600 -0.168 0.000 1.052 68 K CA 0.818 56.948 56.287 -0.261 0.000 0.948 68 K CB -0.491 31.736 32.500 -0.454 0.000 0.728 68 K HN 0.421 nan 8.250 nan 0.000 0.448 69 L N 0.210 121.330 121.223 -0.171 0.000 1.994 69 L HA -0.157 4.197 4.340 0.023 0.000 0.208 69 L C 1.766 178.568 176.870 -0.114 0.000 1.071 69 L CA 1.613 56.376 54.840 -0.129 0.000 0.745 69 L CB -0.536 41.461 42.059 -0.103 0.000 0.892 69 L HN -0.046 nan 8.230 nan 0.000 0.431 70 V N 0.387 120.230 119.914 -0.118 0.000 2.392 70 V HA -0.243 3.891 4.120 0.023 0.000 0.249 70 V C 2.644 178.652 176.094 -0.145 0.000 1.059 70 V CA 1.764 63.988 62.300 -0.128 0.000 1.051 70 V CB -1.831 29.920 31.823 -0.120 0.000 0.658 70 V HN 0.668 nan 8.190 nan 0.000 0.455 71 G N 0.331 109.054 108.800 -0.127 0.000 2.459 71 G HA2 -0.204 3.770 3.960 0.023 0.000 0.217 71 G HA3 -0.204 3.770 3.960 0.023 0.000 0.217 71 G C 1.649 176.633 174.900 0.141 0.000 1.183 71 G CA 1.000 46.078 45.100 -0.035 0.000 0.776 71 G HN 0.593 nan 8.290 nan 0.000 0.552 72 G N 0.660 109.488 108.800 0.046 0.000 2.432 72 G HA2 -0.146 3.828 3.960 0.023 0.000 0.219 72 G HA3 -0.146 3.828 3.960 0.023 0.000 0.219 72 G C 1.763 176.632 174.900 -0.051 0.000 1.135 72 G CA 0.724 45.781 45.100 -0.072 0.000 0.767 72 G HN 0.459 nan 8.290 nan 0.000 0.550 73 I N 0.202 120.713 120.570 -0.098 0.000 2.353 73 I HA -0.150 4.034 4.170 0.023 0.000 0.248 73 I C 2.582 178.574 176.117 -0.209 0.000 1.119 73 I CA 0.459 61.675 61.300 -0.140 0.000 1.417 73 I CB -0.147 37.758 38.000 -0.159 0.000 1.078 73 I HN 0.172 nan 8.210 nan 0.000 0.421 74 C N 0.121 119.229 119.300 -0.321 0.000 2.432 74 C HA -0.172 4.302 4.460 0.023 0.000 0.280 74 C C 2.650 177.495 174.990 -0.241 0.000 1.353 74 C CA 0.310 58.911 59.018 -0.694 0.000 1.766 74 C CB -1.169 25.811 27.740 -1.265 0.000 1.924 74 C HN 0.503 nan 8.230 nan 0.000 0.509 75 F N 2.525 122.362 119.950 -0.187 0.000 2.234 75 F HA -0.123 4.417 4.527 0.022 0.000 0.299 75 F C 2.630 178.361 175.800 -0.115 0.000 1.087 75 F CA 1.708 59.636 58.000 -0.121 0.000 1.340 75 F CB -0.380 38.474 39.000 -0.243 0.000 1.031 75 F HN 0.260 nan 8.300 nan 0.000 0.500 76 S N 0.783 116.432 115.700 -0.085 0.000 2.419 76 S HA -0.192 4.292 4.470 0.023 0.000 0.233 76 S C 2.265 176.761 174.600 -0.174 0.000 1.016 76 S CA 1.099 59.224 58.200 -0.125 0.000 0.974 76 S CB -1.031 62.115 63.200 -0.089 0.000 0.786 76 S HN 0.514 nan 8.310 nan 0.000 0.492 77 L N 1.896 123.040 121.223 -0.131 0.000 2.051 77 L HA -0.129 4.225 4.340 0.023 0.000 0.214 77 L C 2.398 179.127 176.870 -0.235 0.000 1.076 77 L CA 2.502 57.279 54.840 -0.105 0.000 0.758 77 L CB -1.976 40.128 42.059 0.074 0.000 0.890 77 L HN 0.528 nan 8.230 nan 0.000 0.433 78 G N 0.184 108.777 108.800 -0.344 0.000 2.514 78 G HA2 -0.346 3.628 3.960 0.023 0.000 0.217 78 G HA3 -0.346 3.628 3.960 0.023 0.000 0.217 78 G C 1.578 176.307 174.900 -0.285 0.000 1.198 78 G CA 1.021 45.875 45.100 -0.411 0.000 0.780 78 G HN 0.403 nan 8.290 nan 0.000 0.565 79 L N 0.676 121.751 121.223 -0.247 0.000 2.046 79 L HA 0.092 4.446 4.340 0.023 0.000 0.208 79 L C 2.792 179.632 176.870 -0.050 0.000 1.077 79 L CA 1.215 55.996 54.840 -0.097 0.000 0.747 79 L CB -0.431 41.602 42.059 -0.044 0.000 0.896 79 L HN 0.279 nan 8.230 nan 0.000 0.432 80 I N -1.469 119.053 120.570 -0.080 0.000 2.194 80 I HA -0.346 3.838 4.170 0.023 0.000 0.246 80 I C 2.241 178.308 176.117 -0.084 0.000 1.093 80 I CA 0.908 62.177 61.300 -0.051 0.000 1.355 80 I CB -0.270 37.698 38.000 -0.054 0.000 1.046 80 I HN 0.257 nan 8.210 nan 0.000 0.413 81 L N 0.042 121.129 121.223 -0.226 0.000 2.042 81 L HA -0.280 4.074 4.340 0.023 0.000 0.210 81 L C 2.592 179.439 176.870 -0.039 0.000 1.076 81 L CA 1.765 56.343 54.840 -0.437 0.000 0.749 81 L CB -1.009 40.329 42.059 -1.202 0.000 0.893 81 L HN 0.356 nan 8.230 nan 0.000 0.432 82 C N -2.158 117.251 119.300 0.180 0.000 2.425 82 C HA -0.109 4.365 4.460 0.023 0.000 0.277 82 C C 2.772 177.892 174.990 0.217 0.000 1.280 82 C CA 0.676 59.928 59.018 0.389 0.000 1.744 82 C CB -0.491 27.393 27.740 0.239 0.000 1.989 82 C HN 0.380 nan 8.230 nan 0.000 0.491 83 V N -0.207 119.791 119.914 0.141 0.000 2.300 83 V HA -0.103 4.030 4.120 0.023 0.000 0.241 83 V C 2.322 178.462 176.094 0.078 0.000 1.034 83 V CA 1.750 64.127 62.300 0.127 0.000 1.021 83 V CB -0.536 31.369 31.823 0.137 0.000 0.662 83 V HN 0.351 nan 8.190 nan 0.000 0.458 84 V N -0.923 119.022 119.914 0.051 0.000 2.867 84 V HA -0.249 3.885 4.120 0.023 0.000 0.260 84 V C 1.992 178.113 176.094 0.045 0.000 1.099 84 V CA 1.894 64.208 62.300 0.023 0.000 1.122 84 V CB -0.610 31.218 31.823 0.007 0.000 0.708 84 V HN 0.685 nan 8.190 nan 0.000 0.490 85 C N -0.179 119.187 119.300 0.110 0.000 3.038 85 C HA 0.509 4.983 4.460 0.023 0.000 0.279 85 C C 1.804 176.860 174.990 0.110 0.000 1.276 85 C CA -0.131 58.972 59.018 0.142 0.000 1.697 85 C CB -0.669 27.242 27.740 0.285 0.000 2.032 85 C HN 0.736 nan 8.230 nan 0.000 0.636 86 G N 1.611 110.472 108.800 0.102 0.000 2.273 86 G HA2 -0.022 3.952 3.960 0.023 0.000 0.280 86 G HA3 -0.022 3.952 3.960 0.023 0.000 0.280 86 G C 0.228 175.158 174.900 0.051 0.000 1.047 86 G CA 0.436 45.581 45.100 0.075 0.000 0.869 86 G HN 0.858 nan 8.290 nan 0.000 0.502 87 A N -0.735 122.107 122.820 0.035 0.000 2.275 87 A HA 0.714 5.048 4.320 0.023 0.000 0.282 87 A C 0.376 177.971 177.584 0.018 0.000 1.275 87 A CA 0.511 52.516 52.037 -0.053 0.000 0.842 87 A CB 0.597 19.434 19.000 -0.271 0.000 1.280 87 A HN 0.754 nan 8.150 nan 0.000 0.508 88 D N -1.308 119.095 120.400 0.004 0.000 2.542 88 D HA 0.481 5.134 4.640 0.023 0.000 0.252 88 D C -1.662 174.681 176.300 0.072 0.000 1.222 88 D CA -0.145 53.894 54.000 0.065 0.000 0.895 88 D CB 1.000 41.858 40.800 0.098 0.000 1.207 88 D HN 0.272 nan 8.370 nan 0.000 0.558 89 L N 5.257 126.538 121.223 0.096 0.000 2.305 89 L HA 0.517 4.871 4.340 0.023 0.000 0.284 89 L C -0.810 176.162 176.870 0.171 0.000 1.013 89 L CA -0.912 54.006 54.840 0.130 0.000 0.819 89 L CB 0.951 43.070 42.059 0.099 0.000 1.227 89 L HN 0.406 nan 8.230 nan 0.000 0.417 90 F N 5.787 125.782 119.950 0.075 0.000 2.395 90 F HA 0.038 4.579 4.527 0.023 0.000 0.421 90 F C 1.509 177.223 175.800 -0.142 0.000 0.942 90 F CA 1.488 59.483 58.000 -0.009 0.000 1.107 90 F CB -0.075 38.986 39.000 0.102 0.000 0.895 90 F HN 0.949 nan 8.300 nan 0.000 0.522 91 T N 0.040 114.075 114.554 -0.865 0.000 9.266 91 T HA -0.375 3.989 4.350 0.023 0.000 0.342 91 T C 1.563 176.084 174.700 -0.298 0.000 1.919 91 T CA 1.793 63.388 62.100 -0.841 0.000 2.973 91 T CB -2.479 65.596 68.868 -1.321 0.000 2.373 91 T HN 1.498 nan 8.240 nan 0.000 1.071 92 S N 1.992 117.604 115.700 -0.148 0.000 2.407 92 S HA -0.136 4.348 4.470 0.023 0.000 0.235 92 S C 1.751 176.340 174.600 -0.018 0.000 1.036 92 S CA 2.004 60.179 58.200 -0.040 0.000 1.013 92 S CB -1.191 62.027 63.200 0.030 0.000 0.820 92 S HN 1.639 nan 8.310 nan 0.000 0.476 93 T N -1.714 112.844 114.554 0.006 0.000 3.174 93 T HA 0.409 4.773 4.350 0.023 0.000 0.269 93 T C 1.142 175.873 174.700 0.052 0.000 1.017 93 T CA 0.204 62.316 62.100 0.020 0.000 0.899 93 T CB 0.350 69.243 68.868 0.041 0.000 1.077 93 T HN 0.161 nan 8.240 nan 0.000 0.552 94 V N 1.504 121.447 119.914 0.048 0.000 2.546 94 V HA -0.104 4.030 4.120 0.023 0.000 0.254 94 V C 2.120 178.229 176.094 0.024 0.000 1.076 94 V CA 1.684 64.032 62.300 0.081 0.000 1.087 94 V CB -0.552 31.347 31.823 0.127 0.000 0.674 94 V HN 0.647 nan 8.190 nan 0.000 0.470 95 L N -1.169 120.052 121.223 -0.003 0.000 2.109 95 L HA -0.113 4.241 4.340 0.023 0.000 0.207 95 L C 2.336 179.318 176.870 0.187 0.000 1.086 95 L CA 1.426 56.219 54.840 -0.078 0.000 0.760 95 L CB -0.421 41.403 42.059 -0.392 0.000 0.910 95 L HN 0.295 nan 8.230 nan 0.000 0.437 96 I N -0.683 120.086 120.570 0.331 0.000 2.226 96 I HA -0.222 3.962 4.170 0.023 0.000 0.245 96 I C 2.373 178.573 176.117 0.137 0.000 1.100 96 I CA 1.024 62.484 61.300 0.267 0.000 1.374 96 I CB -0.419 37.616 38.000 0.058 0.000 1.057 96 I HN -0.068 nan 8.210 nan 0.000 0.413 97 V N -0.326 119.642 119.914 0.090 0.000 2.568 97 V HA -0.228 3.906 4.120 0.023 0.000 0.253 97 V C 2.340 178.434 176.094 0.001 0.000 1.072 97 V CA 1.323 63.653 62.300 0.051 0.000 1.084 97 V CB -0.602 31.256 31.823 0.058 0.000 0.676 97 V HN 0.270 nan 8.190 nan 0.000 0.469 98 V N 0.141 120.041 119.914 -0.023 0.000 2.302 98 V HA -0.067 4.067 4.120 0.023 0.000 0.243 98 V C 2.504 178.559 176.094 -0.066 0.000 1.036 98 V CA 1.737 63.978 62.300 -0.098 0.000 1.020 98 V CB -0.736 30.988 31.823 -0.165 0.000 0.657 98 V HN 0.536 nan 8.190 nan 0.000 0.453 99 A N -1.055 121.787 122.820 0.035 0.000 2.239 99 A HA -0.079 4.255 4.320 0.023 0.000 0.209 99 A C 2.127 179.746 177.584 0.059 0.000 1.171 99 A CA 0.992 53.079 52.037 0.085 0.000 0.768 99 A CB -0.348 18.827 19.000 0.291 0.000 0.790 99 A HN 0.515 nan 8.150 nan 0.000 0.478 100 K N -0.371 120.052 120.400 0.038 0.000 2.029 100 K HA 0.099 4.432 4.320 0.023 0.000 0.205 100 K C 1.838 178.435 176.600 -0.006 0.000 1.042 100 K CA 0.950 57.252 56.287 0.025 0.000 0.949 100 K CB -0.145 32.375 32.500 0.034 0.000 0.740 100 K HN 0.351 nan 8.250 nan 0.000 0.442 101 A N 0.810 123.613 122.820 -0.028 0.000 2.258 101 A HA 0.030 4.364 4.320 0.023 0.000 0.206 101 A C 0.749 178.284 177.584 -0.081 0.000 1.222 101 A CA 0.796 52.803 52.037 -0.050 0.000 0.822 101 A CB -0.411 18.554 19.000 -0.057 0.000 0.804 101 A HN 0.323 nan 8.150 nan 0.000 0.483 102 S N -3.342 112.316 115.700 -0.071 0.000 2.723 102 S HA -0.267 4.217 4.470 0.023 0.000 0.261 102 S C 1.523 176.017 174.600 -0.176 0.000 1.294 102 S CA 2.016 60.164 58.200 -0.087 0.000 1.467 102 S CB -1.471 61.687 63.200 -0.071 0.000 1.849 102 S HN 2.211 nan 8.310 nan 0.000 0.672 103 G N 0.212 108.862 108.800 -0.251 0.000 3.246 103 G HA2 -0.143 3.831 3.960 0.023 0.000 0.218 103 G HA3 -0.143 3.831 3.960 0.023 0.000 0.218 103 G C 0.409 175.005 174.900 -0.507 0.000 0.978 103 G CA 0.450 45.245 45.100 -0.508 0.000 0.825 103 G HN 0.674 nan 8.290 nan 0.000 0.546 104 R N 0.502 120.856 120.500 -0.245 0.000 2.241 104 R HA 0.181 4.535 4.340 0.023 0.000 0.224 104 R C 1.179 177.444 176.300 -0.058 0.000 1.101 104 R CA 0.464 56.490 56.100 -0.123 0.000 0.995 104 R CB -0.204 30.055 30.300 -0.068 0.000 0.870 104 R HN 0.388 nan 8.270 nan 0.000 0.463 105 I N 3.401 123.917 120.570 -0.090 0.000 2.573 105 I HA -0.075 4.109 4.170 0.023 0.000 0.295 105 I C 0.432 176.569 176.117 0.033 0.000 1.141 105 I CA 0.337 61.612 61.300 -0.041 0.000 1.364 105 I CB 0.608 38.569 38.000 -0.065 0.000 1.447 105 I HN 0.145 nan 8.210 nan 0.000 0.571 106 T N 6.712 121.306 114.554 0.066 0.000 2.802 106 T HA -0.062 4.302 4.350 0.023 0.000 0.305 106 T C 1.207 175.918 174.700 0.018 0.000 1.053 106 T CA -0.101 62.054 62.100 0.093 0.000 1.058 106 T CB 0.574 69.489 68.868 0.078 0.000 0.988 106 T HN 0.591 nan 8.240 nan 0.000 0.539 107 W N 2.326 123.569 121.300 -0.096 0.000 2.329 107 W HA -0.051 4.623 4.660 0.023 0.000 0.324 107 W C 2.541 178.959 176.519 -0.168 0.000 1.222 107 W CA 1.849 59.110 57.345 -0.140 0.000 1.270 107 W CB -1.230 28.124 29.460 -0.176 0.000 1.167 107 W HN 0.971 nan 8.180 nan 0.000 0.467 108 G N -0.229 108.631 108.800 0.100 0.000 2.440 108 G HA2 -0.345 3.629 3.960 0.023 0.000 0.218 108 G HA3 -0.345 3.629 3.960 0.023 0.000 0.218 108 G C 1.447 176.312 174.900 -0.058 0.000 1.154 108 G CA 1.201 46.295 45.100 -0.010 0.000 0.767 108 G HN 0.386 nan 8.290 nan 0.000 0.552 109 Q N -0.169 119.611 119.800 -0.034 0.000 2.135 109 Q HA -0.047 4.307 4.340 0.023 0.000 0.204 109 Q C 2.533 178.481 176.000 -0.087 0.000 0.981 109 Q CA 0.964 56.739 55.803 -0.047 0.000 0.856 109 Q CB -0.205 28.521 28.738 -0.021 0.000 0.902 109 Q HN 0.520 nan 8.270 nan 0.000 0.425 110 L N 0.166 121.320 121.223 -0.116 0.000 2.046 110 L HA -0.150 4.204 4.340 0.023 0.000 0.208 110 L C 2.552 179.191 176.870 -0.384 0.000 1.077 110 L CA 1.225 55.952 54.840 -0.188 0.000 0.747 110 L CB -0.437 41.504 42.059 -0.196 0.000 0.896 110 L HN 0.280 nan 8.230 nan 0.000 0.432 111 A N 0.430 122.970 122.820 -0.466 0.000 1.970 111 A HA -0.135 4.199 4.320 0.023 0.000 0.216 111 A C 1.409 178.721 177.584 -0.453 0.000 1.170 111 A CA 0.607 52.170 52.037 -0.790 0.000 0.645 111 A CB -0.449 18.204 19.000 -0.579 0.000 0.816 111 A HN 0.464 nan 8.150 nan 0.000 0.447 112 K N 0.348 120.617 120.400 -0.219 0.000 2.256 112 K HA 0.055 4.389 4.320 0.023 0.000 0.213 112 K C 0.077 176.659 176.600 -0.030 0.000 1.182 112 K CA 0.970 57.202 56.287 -0.093 0.000 1.224 112 K CB -0.685 31.780 32.500 -0.058 0.000 1.197 112 K HN 0.570 nan 8.250 nan 0.000 0.223 113 N N -0.221 118.495 118.700 0.028 0.000 2.408 113 N HA -0.061 4.693 4.740 0.023 0.000 0.332 113 N C 0.278 176.005 175.510 0.362 0.000 0.852 113 N CA -0.141 53.001 53.050 0.153 0.000 0.870 113 N CB -0.279 38.283 38.487 0.125 0.000 2.360 113 N HN 0.301 nan 8.380 nan 0.000 1.062 114 W N 2.521 123.945 121.300 0.207 0.000 2.321 114 W HA -0.099 4.575 4.660 0.024 0.000 0.306 114 W C 2.204 178.878 176.519 0.260 0.000 1.217 114 W CA 0.683 58.223 57.345 0.325 0.000 1.257 114 W CB -1.040 28.662 29.460 0.402 0.000 1.145 114 W HN 0.235 nan 8.180 nan 0.000 0.509 115 L N 1.243 122.705 121.223 0.399 0.000 1.990 115 L HA -0.272 4.082 4.340 0.023 0.000 0.213 115 L C 2.086 179.170 176.870 0.357 0.000 1.072 115 L CA 2.795 57.805 54.840 0.282 0.000 0.755 115 L CB -1.409 40.753 42.059 0.171 0.000 0.889 115 L HN 0.033 nan 8.230 nan 0.000 0.432 116 N N -1.270 117.621 118.700 0.318 0.000 2.120 116 N HA -0.177 4.577 4.740 0.023 0.000 0.188 116 N C 1.657 177.466 175.510 0.497 0.000 1.024 116 N CA 1.755 55.029 53.050 0.374 0.000 0.852 116 N CB -0.137 38.511 38.487 0.267 0.000 1.003 116 N HN 0.270 nan 8.380 nan 0.000 0.424 117 V N 0.102 120.274 119.914 0.431 0.000 2.220 117 V HA -0.266 3.868 4.120 0.023 0.000 0.246 117 V C 1.869 178.156 176.094 0.322 0.000 1.049 117 V CA 2.029 64.553 62.300 0.373 0.000 1.003 117 V CB -1.129 30.959 31.823 0.442 0.000 0.634 117 V HN 0.384 nan 8.190 nan 0.000 0.444 118 Y N -0.017 120.394 120.300 0.185 0.000 2.096 118 Y HA -0.372 4.192 4.550 0.025 0.000 0.276 118 Y C 2.260 178.196 175.900 0.060 0.000 1.209 118 Y CA 2.299 60.385 58.100 -0.023 0.000 1.137 118 Y CB -0.555 37.736 38.460 -0.281 0.000 0.956 118 Y HN 0.249 nan 8.280 nan 0.000 0.506 119 F N -0.183 119.875 119.950 0.180 0.000 2.163 119 F HA 0.007 4.548 4.527 0.024 0.000 0.297 119 F C 2.433 178.251 175.800 0.030 0.000 1.094 119 F CA 1.519 59.620 58.000 0.168 0.000 1.290 119 F CB -0.770 38.445 39.000 0.359 0.000 1.017 119 F HN 0.042 nan 8.300 nan 0.000 0.483 120 G N -0.005 108.810 108.800 0.025 0.000 2.440 120 G HA2 -0.339 3.635 3.960 0.023 0.000 0.218 120 G HA3 -0.339 3.635 3.960 0.023 0.000 0.218 120 G C 1.384 176.018 174.900 -0.443 0.000 1.154 120 G CA 1.265 45.815 45.100 -0.916 0.000 0.767 120 G HN 0.449 nan 8.290 nan 0.000 0.552 121 N N 0.100 118.666 118.700 -0.223 0.000 2.018 121 N HA -0.165 4.589 4.740 0.023 0.000 0.196 121 N C 2.113 177.505 175.510 -0.197 0.000 1.043 121 N CA 1.314 54.261 53.050 -0.170 0.000 0.856 121 N CB -0.266 38.159 38.487 -0.103 0.000 1.042 121 N HN 0.277 nan 8.380 nan 0.000 0.423 122 L N 1.373 122.426 121.223 -0.284 0.000 2.013 122 L HA -0.183 4.171 4.340 0.023 0.000 0.212 122 L C 1.963 178.704 176.870 -0.215 0.000 1.073 122 L CA 1.479 56.157 54.840 -0.270 0.000 0.753 122 L CB -0.571 41.238 42.059 -0.417 0.000 0.890 122 L HN 0.009 nan 8.230 nan 0.000 0.432 123 V N 0.611 120.356 119.914 -0.281 0.000 2.252 123 V HA -0.308 3.826 4.120 0.023 0.000 0.249 123 V C 2.683 178.727 176.094 -0.084 0.000 1.056 123 V CA 2.108 64.309 62.300 -0.164 0.000 1.022 123 V CB -1.866 29.886 31.823 -0.118 0.000 0.641 123 V HN 0.687 nan 8.190 nan 0.000 0.445 124 G N -0.796 107.934 108.800 -0.117 0.000 2.422 124 G HA2 -0.198 3.776 3.960 0.023 0.000 0.218 124 G HA3 -0.198 3.776 3.960 0.023 0.000 0.218 124 G C 1.754 176.680 174.900 0.043 0.000 1.146 124 G CA 1.148 46.217 45.100 -0.052 0.000 0.769 124 G HN 0.643 nan 8.290 nan 0.000 0.547 125 A N 0.774 123.622 122.820 0.047 0.000 1.858 125 A HA 0.072 4.406 4.320 0.023 0.000 0.216 125 A C 2.438 180.175 177.584 0.255 0.000 1.190 125 A CA 1.359 53.511 52.037 0.191 0.000 0.617 125 A CB -0.503 18.599 19.000 0.169 0.000 0.827 125 A HN 0.338 nan 8.150 nan 0.000 0.443 126 L N -0.559 120.729 121.223 0.109 0.000 2.083 126 L HA -0.175 4.179 4.340 0.023 0.000 0.209 126 L C 2.581 179.518 176.870 0.112 0.000 1.083 126 L CA 0.824 55.709 54.840 0.074 0.000 0.752 126 L CB -0.652 41.405 42.059 -0.003 0.000 0.899 126 L HN 0.383 nan 8.230 nan 0.000 0.433 127 L N -1.154 120.143 121.223 0.123 0.000 2.013 127 L HA -0.288 4.066 4.340 0.023 0.000 0.212 127 L C 2.585 179.594 176.870 0.232 0.000 1.073 127 L CA 1.607 56.535 54.840 0.147 0.000 0.753 127 L CB -0.474 41.671 42.059 0.143 0.000 0.890 127 L HN 0.184 nan 8.230 nan 0.000 0.432 128 F N -0.320 119.707 119.950 0.130 0.000 2.206 128 F HA -0.130 4.416 4.527 0.032 0.000 0.298 128 F C 2.246 178.258 175.800 0.353 0.000 1.090 128 F CA 0.935 59.043 58.000 0.180 0.000 1.323 128 F CB -0.231 38.826 39.000 0.095 0.000 1.028 128 F HN -0.241 nan 8.300 nan 0.000 0.492 129 V N 0.182 120.384 119.914 0.479 0.000 2.324 129 V HA -0.313 3.821 4.120 0.023 0.000 0.250 129 V C 2.364 178.522 176.094 0.106 0.000 1.060 129 V CA 1.868 64.310 62.300 0.236 0.000 1.042 129 V CB -0.992 30.818 31.823 -0.021 0.000 0.650 129 V HN 0.359 nan 8.190 nan 0.000 0.450 130 L N -0.454 120.813 121.223 0.074 0.000 1.961 130 L HA -0.149 4.205 4.340 0.023 0.000 0.210 130 L C 2.306 179.203 176.870 0.045 0.000 1.072 130 L CA 1.964 56.836 54.840 0.053 0.000 0.749 130 L CB -0.626 41.455 42.059 0.036 0.000 0.889 130 L HN 0.278 nan 8.230 nan 0.000 0.432 131 L N -0.805 120.405 121.223 -0.022 0.000 2.021 131 L HA -0.291 4.063 4.340 0.023 0.000 0.215 131 L C 2.402 179.176 176.870 -0.161 0.000 1.074 131 L CA 2.146 56.919 54.840 -0.112 0.000 0.760 131 L CB -0.680 41.259 42.059 -0.201 0.000 0.889 131 L HN 0.334 nan 8.230 nan 0.000 0.433 132 M N -1.615 117.871 119.600 -0.191 0.000 2.086 132 M HA -0.273 4.221 4.480 0.023 0.000 0.261 132 M C 2.203 178.508 176.300 0.007 0.000 1.067 132 M CA 1.757 56.992 55.300 -0.108 0.000 1.116 132 M CB -1.673 30.964 32.600 0.061 0.000 1.348 132 M HN 0.644 nan 8.290 nan 0.000 0.407 133 W N 0.832 122.068 121.300 -0.106 0.000 2.350 133 W HA -0.222 4.468 4.660 0.049 0.000 0.289 133 W C 1.699 178.154 176.519 -0.106 0.000 1.215 133 W CA 1.026 58.287 57.345 -0.139 0.000 1.236 133 W CB -0.272 29.056 29.460 -0.220 0.000 1.130 133 W HN 0.166 nan 8.180 nan 0.000 0.541 134 L N 1.412 122.530 121.223 -0.176 0.000 2.156 134 L HA -0.221 4.133 4.340 0.023 0.000 0.208 134 L C 2.926 179.639 176.870 -0.262 0.000 1.095 134 L CA 1.758 56.457 54.840 -0.236 0.000 0.770 134 L CB -0.772 41.233 42.059 -0.090 0.000 0.914 134 L HN -0.072 nan 8.230 nan 0.000 0.439 135 S N -0.370 115.192 115.700 -0.229 0.000 2.469 135 S HA -0.050 4.434 4.470 0.023 0.000 0.238 135 S C 1.619 176.063 174.600 -0.261 0.000 0.998 135 S CA 0.567 58.634 58.200 -0.221 0.000 0.957 135 S CB -0.547 62.523 63.200 -0.216 0.000 0.764 135 S HN 0.541 nan 8.310 nan 0.000 0.514 136 G N 1.237 109.843 108.800 -0.323 0.000 2.176 136 G HA2 -0.327 3.647 3.960 0.023 0.000 0.252 136 G HA3 -0.327 3.647 3.960 0.023 0.000 0.252 136 G C 0.359 175.062 174.900 -0.329 0.000 1.024 136 G CA 0.554 45.466 45.100 -0.313 0.000 0.755 136 G HN 0.662 nan 8.290 nan 0.000 0.507 137 E N -0.276 119.728 120.200 -0.326 0.000 2.371 137 E HA 0.014 4.377 4.350 0.023 0.000 0.194 137 E C 1.976 178.238 176.600 -0.564 0.000 1.012 137 E CA 1.184 57.261 56.400 -0.538 0.000 0.860 137 E CB -0.330 28.962 29.700 -0.680 0.000 0.811 137 E HN 0.957 nan 8.360 nan 0.000 0.502 138 Y N -0.891 119.218 120.300 -0.319 0.000 2.569 138 Y HA -0.016 4.521 4.550 -0.021 0.000 0.293 138 Y C 1.398 177.320 175.900 0.037 0.000 1.144 138 Y CA 0.679 58.789 58.100 0.017 0.000 1.321 138 Y CB -0.302 38.107 38.460 -0.084 0.000 0.982 138 Y HN 0.057 nan 8.280 nan 0.000 0.558 139 M N 0.392 119.619 119.600 -0.622 0.000 2.502 139 M HA 0.096 4.590 4.480 0.023 0.000 0.243 139 M C 0.327 176.531 176.300 -0.160 0.000 1.130 139 M CA 0.267 55.318 55.300 -0.415 0.000 1.055 139 M CB -0.873 31.397 32.600 -0.551 0.000 1.457 139 M HN 0.099 nan 8.290 nan 0.000 0.488 140 T N 1.672 116.113 114.554 -0.188 0.000 2.937 140 T HA 0.248 4.612 4.350 0.023 0.000 0.316 140 T C 0.912 175.646 174.700 0.057 0.000 1.079 140 T CA 0.896 62.903 62.100 -0.155 0.000 1.131 140 T CB 0.501 69.116 68.868 -0.422 0.000 1.000 140 T HN 0.493 nan 8.240 nan 0.000 0.549 141 A N 3.703 126.544 122.820 0.035 0.000 2.869 141 A HA -0.192 4.142 4.320 0.023 0.000 0.280 141 A C 0.833 178.453 177.584 0.061 0.000 1.458 141 A CA 0.589 52.671 52.037 0.075 0.000 0.776 141 A CB -2.408 16.683 19.000 0.152 0.000 1.028 141 A HN 1.051 nan 8.150 nan 0.000 0.547 142 N N -3.034 115.680 118.700 0.022 0.000 2.738 142 N HA -0.070 4.684 4.740 0.023 0.000 0.249 142 N C 1.763 177.287 175.510 0.023 0.000 1.047 142 N CA 2.716 55.772 53.050 0.009 0.000 0.707 142 N CB -1.478 37.011 38.487 0.003 0.000 0.937 142 N HN 2.426 nan 8.380 nan 0.000 0.545 143 G N -1.416 107.432 108.800 0.080 0.000 2.253 143 G HA2 -0.389 3.585 3.960 0.023 0.000 0.251 143 G HA3 -0.389 3.585 3.960 0.023 0.000 0.251 143 G C 0.818 175.849 174.900 0.218 0.000 0.998 143 G CA 0.586 45.784 45.100 0.162 0.000 0.621 143 G HN 0.413 nan 8.290 nan 0.000 0.524 144 Q N -0.997 118.896 119.800 0.155 0.000 2.297 144 Q HA 0.024 4.378 4.340 0.023 0.000 0.204 144 Q C 1.982 178.103 176.000 0.202 0.000 0.962 144 Q CA 1.415 57.298 55.803 0.134 0.000 0.879 144 Q CB -0.129 28.659 28.738 0.083 0.000 0.947 144 Q HN 0.830 nan 8.270 nan 0.000 0.462 145 W N 1.155 122.509 121.300 0.089 0.000 2.378 145 W HA -0.095 4.581 4.660 0.027 0.000 0.313 145 W C 2.199 178.800 176.519 0.137 0.000 1.197 145 W CA 1.997 59.395 57.345 0.088 0.000 1.304 145 W CB -0.510 28.986 29.460 0.059 0.000 1.148 145 W HN 0.186 nan 8.180 nan 0.000 0.494 146 G N 0.407 109.615 108.800 0.681 0.000 2.432 146 G HA2 -0.273 3.700 3.960 0.023 0.000 0.219 146 G HA3 -0.273 3.700 3.960 0.023 0.000 0.219 146 G C 1.289 176.449 174.900 0.432 0.000 1.135 146 G CA 1.028 46.456 45.100 0.545 0.000 0.767 146 G HN 0.264 nan 8.290 nan 0.000 0.550 147 L N 1.462 122.958 121.223 0.455 0.000 2.017 147 L HA -0.036 4.318 4.340 0.023 0.000 0.208 147 L C 2.339 179.237 176.870 0.047 0.000 1.073 147 L CA 1.925 56.897 54.840 0.221 0.000 0.745 147 L CB -0.915 41.213 42.059 0.114 0.000 0.894 147 L HN 0.188 nan 8.230 nan 0.000 0.432 148 N N -0.341 118.342 118.700 -0.029 0.000 2.061 148 N HA -0.190 4.564 4.740 0.023 0.000 0.193 148 N C 1.886 177.268 175.510 -0.214 0.000 1.030 148 N CA 1.936 54.896 53.050 -0.149 0.000 0.856 148 N CB -0.417 37.903 38.487 -0.278 0.000 1.023 148 N HN 0.254 nan 8.380 nan 0.000 0.424 149 V N 1.329 121.067 119.914 -0.293 0.000 2.282 149 V HA -0.236 3.898 4.120 0.023 0.000 0.249 149 V C 2.512 178.465 176.094 -0.234 0.000 1.057 149 V CA 1.457 63.582 62.300 -0.292 0.000 1.032 149 V CB -0.520 31.150 31.823 -0.256 0.000 0.645 149 V HN 0.301 nan 8.190 nan 0.000 0.447 150 L N -0.755 120.336 121.223 -0.220 0.000 2.012 150 L HA -0.269 4.085 4.340 0.023 0.000 0.210 150 L C 2.690 179.325 176.870 -0.392 0.000 1.073 150 L CA 1.846 56.444 54.840 -0.403 0.000 0.748 150 L CB -0.578 41.098 42.059 -0.639 0.000 0.891 150 L HN 0.379 nan 8.230 nan 0.000 0.431 151 Q N -0.983 118.691 119.800 -0.210 0.000 2.079 151 Q HA -0.149 4.205 4.340 0.023 0.000 0.200 151 Q C 2.159 178.194 176.000 0.059 0.000 0.974 151 Q CA 1.980 57.795 55.803 0.020 0.000 0.840 151 Q CB -0.143 28.658 28.738 0.105 0.000 0.898 151 Q HN 0.534 nan 8.270 nan 0.000 0.430 152 T N 0.724 115.261 114.554 -0.028 0.000 2.851 152 T HA -0.019 4.345 4.350 0.023 0.000 0.262 152 T C 2.002 176.673 174.700 -0.048 0.000 1.043 152 T CA 0.913 62.992 62.100 -0.035 0.000 1.140 152 T CB -0.270 68.528 68.868 -0.117 0.000 0.872 152 T HN 0.331 nan 8.240 nan 0.000 0.446 153 A N 2.295 125.044 122.820 -0.119 0.000 1.892 153 A HA -0.233 4.101 4.320 0.023 0.000 0.218 153 A C 2.243 179.828 177.584 0.003 0.000 1.188 153 A CA 2.055 54.023 52.037 -0.114 0.000 0.631 153 A CB -0.837 18.051 19.000 -0.187 0.000 0.822 153 A HN 0.570 nan 8.150 nan 0.000 0.447 154 D N -1.664 118.768 120.400 0.053 0.000 2.149 154 D HA -0.221 4.433 4.640 0.023 0.000 0.201 154 D C 1.772 178.220 176.300 0.248 0.000 0.972 154 D CA 1.402 55.506 54.000 0.173 0.000 0.835 154 D CB -0.406 40.580 40.800 0.310 0.000 0.966 154 D HN 0.577 nan 8.370 nan 0.000 0.476 155 H N 1.905 121.049 119.070 0.123 0.000 2.352 155 H HA -0.050 4.519 4.556 0.022 0.000 0.299 155 H C 1.694 177.014 175.328 -0.013 0.000 1.097 155 H CA 1.409 57.516 56.048 0.098 0.000 1.311 155 H CB 0.042 29.847 29.762 0.072 0.000 1.377 155 H HN 0.128 nan 8.280 nan 0.000 0.504 156 K N 0.481 121.052 120.400 0.285 0.000 2.360 156 K HA -0.052 4.282 4.320 0.023 0.000 0.201 156 K C 1.749 178.429 176.600 0.134 0.000 1.046 156 K CA 1.182 57.607 56.287 0.229 0.000 0.945 156 K CB 0.129 32.745 32.500 0.194 0.000 0.750 156 K HN 0.343 nan 8.250 nan 0.000 0.464 157 V N -2.637 117.295 119.914 0.030 0.000 3.444 157 V HA 0.110 4.244 4.120 0.023 0.000 0.308 157 V C 0.198 176.134 176.094 -0.262 0.000 1.371 157 V CA 0.064 62.337 62.300 -0.045 0.000 1.141 157 V CB -0.618 31.204 31.823 -0.003 0.000 1.037 157 V HN 0.135 nan 8.190 nan 0.000 0.433 158 H N 0.386 119.331 119.070 -0.208 0.000 2.539 158 H HA 0.471 5.041 4.556 0.022 0.000 0.293 158 H C -0.298 174.904 175.328 -0.210 0.000 1.156 158 H CA -0.286 55.610 56.048 -0.253 0.000 1.012 158 H CB -0.050 29.508 29.762 -0.341 0.000 1.600 158 H HN 0.452 nan 8.280 nan 0.000 0.538 159 H N 0.355 119.498 119.070 0.123 0.000 2.469 159 H HA 0.153 4.723 4.556 0.023 0.000 0.342 159 H C 0.365 175.758 175.328 0.109 0.000 1.115 159 H CA -0.702 55.414 56.048 0.115 0.000 1.204 159 H CB 1.372 31.203 29.762 0.116 0.000 1.492 159 H HN 0.335 nan 8.280 nan 0.000 0.499 160 T N 0.156 114.858 114.554 0.246 0.000 2.916 160 T HA -0.038 4.326 4.350 0.023 0.000 0.303 160 T C 1.531 176.352 174.700 0.201 0.000 1.025 160 T CA -0.441 61.776 62.100 0.195 0.000 1.142 160 T CB 0.242 69.198 68.868 0.147 0.000 0.947 160 T HN 0.453 nan 8.240 nan 0.000 0.544 161 F N 2.979 122.973 119.950 0.074 0.000 2.085 161 F HA -0.164 4.376 4.527 0.023 0.000 0.299 161 F C 1.988 177.809 175.800 0.035 0.000 1.096 161 F CA 1.708 59.740 58.000 0.054 0.000 1.227 161 F CB -0.379 38.642 39.000 0.035 0.000 0.983 161 F HN 0.689 nan 8.300 nan 0.000 0.482 162 I N 0.010 120.671 120.570 0.152 0.000 2.127 162 I HA -0.328 3.856 4.170 0.023 0.000 0.241 162 I C 2.342 178.432 176.117 -0.046 0.000 1.075 162 I CA 1.898 63.224 61.300 0.043 0.000 1.334 162 I CB -0.524 37.526 38.000 0.083 0.000 1.040 162 I HN 0.240 nan 8.210 nan 0.000 0.405 163 E N 0.829 121.022 120.200 -0.011 0.000 2.049 163 E HA -0.275 4.089 4.350 0.023 0.000 0.198 163 E C 2.281 178.785 176.600 -0.161 0.000 1.007 163 E CA 1.489 57.857 56.400 -0.054 0.000 0.809 163 E CB -0.323 29.378 29.700 0.003 0.000 0.749 163 E HN 0.540 nan 8.360 nan 0.000 0.450 164 A N 1.037 123.749 122.820 -0.179 0.000 1.978 164 A HA -0.156 4.178 4.320 0.023 0.000 0.220 164 A C 2.491 179.937 177.584 -0.230 0.000 1.170 164 A CA 1.252 53.157 52.037 -0.220 0.000 0.636 164 A CB -0.572 18.371 19.000 -0.095 0.000 0.810 164 A HN 0.124 nan 8.150 nan 0.000 0.448 165 V N -1.157 118.584 119.914 -0.290 0.000 2.323 165 V HA -0.265 3.869 4.120 0.023 0.000 0.244 165 V C 2.567 178.552 176.094 -0.182 0.000 1.041 165 V CA 1.924 64.059 62.300 -0.275 0.000 1.025 165 V CB -0.895 30.735 31.823 -0.322 0.000 0.656 165 V HN 0.700 nan 8.190 nan 0.000 0.451 166 C N -0.041 119.169 119.300 -0.149 0.000 2.419 166 C HA -0.090 4.384 4.460 0.023 0.000 0.281 166 C C 2.532 177.429 174.990 -0.154 0.000 1.336 166 C CA 0.746 59.686 59.018 -0.130 0.000 1.770 166 C CB -1.270 26.418 27.740 -0.086 0.000 1.929 166 C HN 0.520 nan 8.230 nan 0.000 0.509 167 L N 0.492 121.634 121.223 -0.134 0.000 2.209 167 L HA 0.085 4.438 4.340 0.023 0.000 0.207 167 L C 2.795 179.606 176.870 -0.099 0.000 1.094 167 L CA 1.337 56.131 54.840 -0.076 0.000 0.790 167 L CB -1.008 41.030 42.059 -0.034 0.000 0.932 167 L HN 0.433 nan 8.230 nan 0.000 0.447 168 G N 0.544 109.269 108.800 -0.124 0.000 2.418 168 G HA2 -0.198 3.775 3.960 0.023 0.000 0.217 168 G HA3 -0.198 3.775 3.960 0.023 0.000 0.217 168 G C 1.614 176.398 174.900 -0.194 0.000 1.158 168 G CA 0.543 45.560 45.100 -0.139 0.000 0.771 168 G HN 0.209 nan 8.290 nan 0.000 0.545 169 I N 0.133 120.584 120.570 -0.198 0.000 2.142 169 I HA -0.156 4.028 4.170 0.023 0.000 0.240 169 I C 2.764 178.705 176.117 -0.294 0.000 1.078 169 I CA 0.884 62.057 61.300 -0.212 0.000 1.343 169 I CB -0.179 37.716 38.000 -0.176 0.000 1.046 169 I HN 0.141 nan 8.210 nan 0.000 0.405 170 L N 0.264 121.230 121.223 -0.428 0.000 2.017 170 L HA -0.195 4.159 4.340 0.023 0.000 0.208 170 L C 2.797 179.277 176.870 -0.651 0.000 1.073 170 L CA 1.430 55.829 54.840 -0.735 0.000 0.745 170 L CB -0.782 40.382 42.059 -1.492 0.000 0.894 170 L HN 0.234 nan 8.230 nan 0.000 0.432 171 A N 0.342 122.889 122.820 -0.455 0.000 1.849 171 A HA -0.320 4.014 4.320 0.023 0.000 0.217 171 A C 2.137 179.431 177.584 -0.483 0.000 1.202 171 A CA 2.576 54.396 52.037 -0.360 0.000 0.629 171 A CB -0.907 17.985 19.000 -0.181 0.000 0.834 171 A HN 0.456 nan 8.150 nan 0.000 0.447 172 N N -0.266 118.230 118.700 -0.340 0.000 2.223 172 N HA -0.047 4.706 4.740 0.023 0.000 0.185 172 N C 1.594 176.977 175.510 -0.212 0.000 1.016 172 N CA 1.168 54.056 53.050 -0.269 0.000 0.863 172 N CB -0.427 37.892 38.487 -0.278 0.000 0.983 172 N HN 0.507 nan 8.380 nan 0.000 0.429 173 L N -0.329 120.769 121.223 -0.209 0.000 2.013 173 L HA -0.221 4.133 4.340 0.023 0.000 0.212 173 L C 2.195 179.002 176.870 -0.105 0.000 1.073 173 L CA 1.036 55.786 54.840 -0.150 0.000 0.753 173 L CB -0.418 41.549 42.059 -0.153 0.000 0.890 173 L HN 0.258 nan 8.230 nan 0.000 0.432 174 M N -0.815 118.721 119.600 -0.107 0.000 2.132 174 M HA -0.127 4.366 4.480 0.023 0.000 0.263 174 M C 2.397 178.700 176.300 0.005 0.000 1.065 174 M CA 1.384 56.685 55.300 0.002 0.000 1.122 174 M CB -1.043 31.637 32.600 0.132 0.000 1.365 174 M HN 0.105 nan 8.290 nan 0.000 0.411 175 V N -0.404 119.447 119.914 -0.105 0.000 2.332 175 V HA -0.304 3.830 4.120 0.023 0.000 0.248 175 V C 2.621 178.716 176.094 0.001 0.000 1.055 175 V CA 1.658 63.930 62.300 -0.046 0.000 1.038 175 V CB -1.215 30.554 31.823 -0.090 0.000 0.651 175 V HN 0.471 nan 8.190 nan 0.000 0.450 176 C N -0.018 119.263 119.300 -0.032 0.000 2.432 176 C HA -0.084 4.390 4.460 0.023 0.000 0.277 176 C C 2.674 177.697 174.990 0.054 0.000 1.249 176 C CA 0.866 59.876 59.018 -0.013 0.000 1.725 176 C CB -1.090 26.607 27.740 -0.071 0.000 2.028 176 C HN 0.534 nan 8.230 nan 0.000 0.477 177 L N 1.119 122.368 121.223 0.044 0.000 2.083 177 L HA -0.126 4.227 4.340 0.023 0.000 0.209 177 L C 2.887 179.855 176.870 0.163 0.000 1.083 177 L CA 1.505 56.414 54.840 0.114 0.000 0.752 177 L CB -1.221 40.881 42.059 0.073 0.000 0.899 177 L HN 0.343 nan 8.230 nan 0.000 0.433 178 A N 0.543 123.435 122.820 0.120 0.000 1.842 178 A HA -0.215 4.119 4.320 0.023 0.000 0.217 178 A C 2.385 180.047 177.584 0.130 0.000 1.206 178 A CA 2.302 54.412 52.037 0.122 0.000 0.630 178 A CB -1.155 17.913 19.000 0.115 0.000 0.839 178 A HN 0.143 nan 8.150 nan 0.000 0.447 179 V N -1.007 118.972 119.914 0.108 0.000 2.392 179 V HA -0.264 3.870 4.120 0.023 0.000 0.249 179 V C 2.168 178.266 176.094 0.007 0.000 1.059 179 V CA 1.945 64.292 62.300 0.079 0.000 1.051 179 V CB -0.749 31.088 31.823 0.024 0.000 0.658 179 V HN 0.763 nan 8.190 nan 0.000 0.455 180 W N -0.005 121.218 121.300 -0.129 0.000 2.352 180 W HA -0.243 4.430 4.660 0.023 0.000 0.322 180 W C 2.477 178.988 176.519 -0.013 0.000 1.208 180 W CA 2.050 59.306 57.345 -0.148 0.000 1.286 180 W CB -0.428 28.977 29.460 -0.092 0.000 1.167 180 W HN 0.217 nan 8.180 nan 0.000 0.469 181 M N 0.630 120.314 119.600 0.140 0.000 2.195 181 M HA -0.262 4.232 4.480 0.023 0.000 0.260 181 M C 2.358 178.683 176.300 0.041 0.000 1.066 181 M CA 2.082 57.419 55.300 0.060 0.000 1.089 181 M CB -0.805 31.873 32.600 0.130 0.000 1.377 181 M HN -0.041 nan 8.290 nan 0.000 0.411 182 S N -0.276 115.495 115.700 0.119 0.000 2.419 182 S HA -0.149 4.334 4.470 0.023 0.000 0.235 182 S C 0.880 175.613 174.600 0.222 0.000 1.019 182 S CA 0.982 59.295 58.200 0.188 0.000 0.982 182 S CB -0.341 63.019 63.200 0.268 0.000 0.789 182 S HN 0.547 nan 8.310 nan 0.000 0.490 183 Y N 1.425 121.618 120.300 -0.179 0.000 2.930 183 Y HA 0.256 4.820 4.550 0.023 0.000 0.386 183 Y C 0.856 176.617 175.900 -0.232 0.000 1.185 183 Y CA -0.713 57.249 58.100 -0.229 0.000 1.922 183 Y CB -0.030 38.221 38.460 -0.349 0.000 2.006 183 Y HN 0.191 nan 8.280 nan 0.000 0.431 184 S N -0.733 114.943 115.700 -0.040 0.000 3.067 184 S HA 0.113 4.596 4.470 0.023 0.000 0.253 184 S C 0.686 175.261 174.600 -0.042 0.000 0.942 184 S CA -0.470 57.697 58.200 -0.054 0.000 1.197 184 S CB 0.663 63.837 63.200 -0.044 0.000 1.143 184 S HN 0.587 nan 8.310 nan 0.000 0.638 185 G N 1.674 110.441 108.800 -0.053 0.000 2.444 185 G HA2 0.282 4.256 3.960 0.023 0.000 0.303 185 G HA3 0.282 4.256 3.960 0.023 0.000 0.303 185 G C 0.833 175.702 174.900 -0.052 0.000 1.032 185 G CA -0.274 44.800 45.100 -0.043 0.000 1.137 185 G HN 0.059 nan 8.290 nan 0.000 0.430 186 R N 1.848 122.324 120.500 -0.040 0.000 2.205 186 R HA -0.100 4.254 4.340 0.023 0.000 0.221 186 R C 1.479 177.753 176.300 -0.044 0.000 1.101 186 R CA 1.085 57.161 56.100 -0.040 0.000 0.869 186 R CB -0.714 29.567 30.300 -0.032 0.000 0.815 186 R HN 0.514 nan 8.270 nan 0.000 0.434 187 S N 0.786 116.462 115.700 -0.041 0.000 2.608 187 S HA 0.009 4.493 4.470 0.023 0.000 0.261 187 S C 1.296 175.869 174.600 -0.044 0.000 1.314 187 S CA -0.693 57.478 58.200 -0.048 0.000 0.992 187 S CB 0.608 63.772 63.200 -0.060 0.000 0.935 187 S HN 0.199 nan 8.310 nan 0.000 0.564 188 L N 0.981 122.176 121.223 -0.047 0.000 2.093 188 L HA -0.010 4.344 4.340 0.023 0.000 0.208 188 L C 2.102 178.957 176.870 -0.025 0.000 1.085 188 L CA 1.651 56.471 54.840 -0.032 0.000 0.755 188 L CB -1.263 40.775 42.059 -0.036 0.000 0.904 188 L HN 0.637 nan 8.230 nan 0.000 0.435 189 M N -0.128 119.420 119.600 -0.087 0.000 2.204 189 M HA -0.297 4.197 4.480 0.023 0.000 0.255 189 M C 1.776 178.069 176.300 -0.012 0.000 1.073 189 M CA 2.221 57.432 55.300 -0.148 0.000 1.084 189 M CB -0.868 31.626 32.600 -0.177 0.000 1.289 189 M HN 0.307 nan 8.290 nan 0.000 0.419 190 D N -0.956 119.442 120.400 -0.003 0.000 2.084 190 D HA -0.118 4.536 4.640 0.023 0.000 0.196 190 D C 1.991 178.327 176.300 0.059 0.000 0.985 190 D CA 1.297 55.317 54.000 0.033 0.000 0.826 190 D CB -0.388 40.416 40.800 0.007 0.000 0.978 190 D HN 0.334 nan 8.370 nan 0.000 0.456 191 K N 0.130 120.549 120.400 0.031 0.000 2.059 191 K HA -0.153 4.181 4.320 0.023 0.000 0.212 191 K C 1.955 178.604 176.600 0.083 0.000 1.050 191 K CA 1.646 57.953 56.287 0.033 0.000 0.927 191 K CB -0.089 32.404 32.500 -0.013 0.000 0.714 191 K HN 0.135 nan 8.250 nan 0.000 0.447 192 A N -0.165 122.730 122.820 0.125 0.000 1.887 192 A HA 0.079 4.412 4.320 0.023 0.000 0.210 192 A C 1.679 179.390 177.584 0.211 0.000 1.221 192 A CA 0.300 52.436 52.037 0.165 0.000 0.635 192 A CB -0.507 18.614 19.000 0.200 0.000 0.881 192 A HN 0.235 nan 8.150 nan 0.000 0.456 193 F N -0.491 119.463 119.950 0.007 0.000 2.773 193 F HA 0.002 4.543 4.527 0.023 0.000 0.299 193 F C 1.654 177.467 175.800 0.020 0.000 1.204 193 F CA 0.264 58.270 58.000 0.011 0.000 1.454 193 F CB 0.178 39.182 39.000 0.006 0.000 1.117 193 F HN 0.272 nan 8.300 nan 0.000 0.590 194 I N -0.739 119.923 120.570 0.153 0.000 3.708 194 I HA -0.026 4.157 4.170 0.023 0.000 0.302 194 I C 1.767 177.930 176.117 0.077 0.000 1.255 194 I CA 0.954 62.318 61.300 0.106 0.000 1.362 194 I CB -0.072 37.988 38.000 0.100 0.000 1.100 194 I HN 0.018 nan 8.210 nan 0.000 0.434 195 M N -1.244 118.395 119.600 0.064 0.000 2.506 195 M HA -0.037 4.457 4.480 0.023 0.000 0.260 195 M C 1.976 178.291 176.300 0.025 0.000 1.104 195 M CA 0.492 55.827 55.300 0.059 0.000 1.112 195 M CB 0.059 32.695 32.600 0.061 0.000 1.401 195 M HN 0.070 nan 8.290 nan 0.000 0.473 196 V N 0.987 120.879 119.914 -0.038 0.000 2.220 196 V HA -0.326 3.808 4.120 0.023 0.000 0.250 196 V C 2.319 178.392 176.094 -0.034 0.000 1.056 196 V CA 1.807 64.050 62.300 -0.095 0.000 1.016 196 V CB -0.653 31.041 31.823 -0.215 0.000 0.639 196 V HN 0.339 nan 8.190 nan 0.000 0.446 197 L N 0.084 121.301 121.223 -0.010 0.000 1.990 197 L HA -0.118 4.236 4.340 0.023 0.000 0.213 197 L C 0.217 177.120 176.870 0.055 0.000 1.072 197 L CA 2.573 57.423 54.840 0.016 0.000 0.755 197 L CB -2.410 39.667 42.059 0.029 0.000 0.889 197 L HN 0.308 nan 8.230 nan 0.000 0.432 198 P HA -0.152 nan 4.420 nan 0.000 0.215 198 P C 2.239 179.663 177.300 0.207 0.000 1.157 198 P CA 1.205 64.387 63.100 0.137 0.000 0.868 198 P CB 0.034 31.812 31.700 0.131 0.000 0.788 199 V N -0.336 119.695 119.914 0.195 0.000 2.379 199 V HA -0.189 3.945 4.120 0.023 0.000 0.245 199 V C 2.265 178.392 176.094 0.056 0.000 1.044 199 V CA 2.139 64.612 62.300 0.288 0.000 1.036 199 V CB -1.389 30.588 31.823 0.257 0.000 0.664 199 V HN 0.045 nan 8.190 nan 0.000 0.453 200 A N -0.355 122.465 122.820 -0.000 0.000 1.940 200 A HA -0.259 4.074 4.320 0.023 0.000 0.219 200 A C 2.275 179.784 177.584 -0.124 0.000 1.176 200 A CA 2.299 54.282 52.037 -0.090 0.000 0.631 200 A CB -0.599 18.358 19.000 -0.071 0.000 0.814 200 A HN 0.504 nan 8.150 nan 0.000 0.446 201 M N -0.394 119.194 119.600 -0.020 0.000 2.132 201 M HA -0.102 4.392 4.480 0.023 0.000 0.263 201 M C 2.104 178.393 176.300 -0.018 0.000 1.065 201 M CA 2.254 57.554 55.300 -0.001 0.000 1.122 201 M CB -0.793 31.863 32.600 0.093 0.000 1.365 201 M HN 0.580 nan 8.290 nan 0.000 0.411 202 F N 0.411 120.390 119.950 0.048 0.000 2.186 202 F HA -0.064 4.477 4.527 0.023 0.000 0.299 202 F C 1.743 177.434 175.800 -0.182 0.000 1.090 202 F CA 1.315 59.417 58.000 0.170 0.000 1.307 202 F CB -1.344 37.869 39.000 0.355 0.000 1.019 202 F HN -0.047 nan 8.300 nan 0.000 0.489 203 V N 1.267 120.507 119.914 -1.123 0.000 2.323 203 V HA -0.150 3.983 4.120 0.023 0.000 0.244 203 V C 2.890 178.608 176.094 -0.628 0.000 1.041 203 V CA 1.743 63.363 62.300 -1.133 0.000 1.025 203 V CB -1.434 29.634 31.823 -1.259 0.000 0.656 203 V HN 0.534 nan 8.190 nan 0.000 0.451 204 A N -0.923 121.630 122.820 -0.445 0.000 2.172 204 A HA -0.107 4.227 4.320 0.023 0.000 0.216 204 A C 2.218 179.597 177.584 -0.342 0.000 1.154 204 A CA 1.697 53.542 52.037 -0.319 0.000 0.701 204 A CB -0.322 18.540 19.000 -0.229 0.000 0.789 204 A HN 0.490 nan 8.150 nan 0.000 0.465 205 S N -1.654 113.747 115.700 -0.499 0.000 2.540 205 S HA 0.377 4.861 4.470 0.023 0.000 0.218 205 S C 1.260 175.540 174.600 -0.535 0.000 0.977 205 S CA 0.521 58.371 58.200 -0.583 0.000 0.918 205 S CB 0.230 62.799 63.200 -1.052 0.000 0.806 205 S HN 1.523 nan 8.310 nan 0.000 0.496 206 G N 1.834 110.377 108.800 -0.428 0.000 2.176 206 G HA2 -0.252 3.721 3.960 0.023 0.000 0.252 206 G HA3 -0.252 3.721 3.960 0.023 0.000 0.252 206 G C -0.061 174.829 174.900 -0.018 0.000 1.024 206 G CA -0.278 44.695 45.100 -0.210 0.000 0.755 206 G HN 0.349 nan 8.290 nan 0.000 0.507 207 F N 0.348 120.359 119.950 0.101 0.000 2.485 207 F HA 0.464 5.005 4.527 0.023 0.000 0.327 207 F C 1.031 176.974 175.800 0.238 0.000 1.203 207 F CA -0.969 57.147 58.000 0.195 0.000 1.295 207 F CB 0.526 39.726 39.000 0.334 0.000 1.191 207 F HN 0.013 nan 8.300 nan 0.000 0.588 208 E N 0.752 121.171 120.200 0.365 0.000 2.133 208 E HA 0.122 4.486 4.350 0.023 0.000 0.274 208 E C -0.828 175.902 176.600 0.216 0.000 0.930 208 E CA -0.281 56.278 56.400 0.265 0.000 0.770 208 E CB 1.084 30.879 29.700 0.158 0.000 1.104 208 E HN 0.444 nan 8.360 nan 0.000 0.403 209 H N 2.561 121.754 119.070 0.205 0.000 2.685 209 H HA 0.080 4.650 4.556 0.023 0.000 0.307 209 H C 1.135 176.580 175.328 0.195 0.000 1.017 209 H CA -0.089 56.044 56.048 0.142 0.000 1.237 209 H CB 0.911 30.759 29.762 0.142 0.000 1.409 209 H HN 0.509 nan 8.280 nan 0.000 0.488 210 S N 4.581 120.320 115.700 0.065 0.000 2.393 210 S HA -0.225 4.259 4.470 0.023 0.000 0.234 210 S C 1.862 176.621 174.600 0.266 0.000 1.064 210 S CA 1.426 59.736 58.200 0.182 0.000 1.088 210 S CB -0.124 63.187 63.200 0.184 0.000 0.939 210 S HN 0.572 nan 8.310 nan 0.000 0.448 211 I N 2.938 123.735 120.570 0.379 0.000 2.286 211 I HA 0.065 4.249 4.170 0.023 0.000 0.245 211 I C 3.083 179.407 176.117 0.344 0.000 1.104 211 I CA 0.795 62.287 61.300 0.321 0.000 1.397 211 I CB -2.268 35.934 38.000 0.337 0.000 1.072 211 I HN 0.431 nan 8.210 nan 0.000 0.417 212 A N 1.992 125.069 122.820 0.427 0.000 1.883 212 A HA -0.234 4.100 4.320 0.023 0.000 0.217 212 A C 2.061 179.982 177.584 0.563 0.000 1.186 212 A CA 2.088 54.353 52.037 0.380 0.000 0.624 212 A CB -0.895 18.194 19.000 0.149 0.000 0.822 212 A HN 0.439 nan 8.150 nan 0.000 0.444 213 N N -0.093 118.902 118.700 0.492 0.000 2.205 213 N HA -0.152 4.601 4.740 0.023 0.000 0.186 213 N C 1.541 177.182 175.510 0.218 0.000 1.015 213 N CA 1.634 54.918 53.050 0.390 0.000 0.862 213 N CB -0.601 38.138 38.487 0.420 0.000 0.986 213 N HN 0.580 nan 8.380 nan 0.000 0.429 214 M N -0.814 118.954 119.600 0.279 0.000 2.346 214 M HA -0.145 4.348 4.480 0.023 0.000 0.263 214 M C 1.580 177.935 176.300 0.092 0.000 1.064 214 M CA 1.225 56.626 55.300 0.169 0.000 1.083 214 M CB -0.181 32.497 32.600 0.131 0.000 1.399 214 M HN 0.125 nan 8.290 nan 0.000 0.435 215 F N 0.351 120.359 119.950 0.097 0.000 2.208 215 F HA -0.052 4.487 4.527 0.021 0.000 0.282 215 F C 2.228 178.041 175.800 0.023 0.000 1.071 215 F CA 1.078 59.144 58.000 0.110 0.000 1.228 215 F CB -0.369 38.787 39.000 0.261 0.000 1.088 215 F HN -0.026 nan 8.300 nan 0.000 0.512 216 M N 0.995 120.585 119.600 -0.016 0.000 2.149 216 M HA -0.165 4.328 4.480 0.023 0.000 0.261 216 M C 1.687 177.727 176.300 -0.433 0.000 1.064 216 M CA 1.964 57.054 55.300 -0.350 0.000 1.102 216 M CB -0.762 31.589 32.600 -0.416 0.000 1.369 216 M HN 0.346 nan 8.290 nan 0.000 0.408 217 I N -0.700 119.627 120.570 -0.405 0.000 2.339 217 I HA -0.075 4.109 4.170 0.023 0.000 0.245 217 I C -0.652 175.143 176.117 -0.537 0.000 1.096 217 I CA 0.654 61.686 61.300 -0.447 0.000 1.408 217 I CB -1.936 35.781 38.000 -0.472 0.000 1.092 217 I HN 0.166 nan 8.210 nan 0.000 0.423 218 P HA -0.179 nan 4.420 nan 0.000 0.218 218 P C 1.735 178.770 177.300 -0.441 0.000 1.148 218 P CA 1.335 64.132 63.100 -0.505 0.000 0.822 218 P CB -0.007 31.426 31.700 -0.446 0.000 0.784 219 M N -0.265 119.004 119.600 -0.552 0.000 2.132 219 M HA 0.023 4.517 4.480 0.023 0.000 0.263 219 M C 1.982 178.060 176.300 -0.371 0.000 1.065 219 M CA 1.991 56.969 55.300 -0.537 0.000 1.122 219 M CB -1.744 30.317 32.600 -0.898 0.000 1.365 219 M HN -0.116 nan 8.290 nan 0.000 0.411 220 G N 0.056 108.649 108.800 -0.344 0.000 2.422 220 G HA2 -0.168 3.806 3.960 0.023 0.000 0.218 220 G HA3 -0.168 3.806 3.960 0.023 0.000 0.218 220 G C 1.619 176.396 174.900 -0.206 0.000 1.146 220 G CA 1.133 46.081 45.100 -0.254 0.000 0.769 220 G HN 0.535 nan 8.290 nan 0.000 0.547 221 I N 0.252 120.695 120.570 -0.211 0.000 2.226 221 I HA -0.161 4.022 4.170 0.023 0.000 0.245 221 I C 2.779 178.785 176.117 -0.185 0.000 1.100 221 I CA 0.506 61.719 61.300 -0.145 0.000 1.374 221 I CB -0.279 37.634 38.000 -0.145 0.000 1.057 221 I HN 0.029 nan 8.210 nan 0.000 0.413 222 V N 1.432 121.144 119.914 -0.336 0.000 2.287 222 V HA -0.295 3.839 4.120 0.023 0.000 0.248 222 V C 2.318 177.989 176.094 -0.706 0.000 1.053 222 V CA 1.946 63.898 62.300 -0.580 0.000 1.027 222 V CB -0.380 31.008 31.823 -0.725 0.000 0.646 222 V HN 0.320 nan 8.190 nan 0.000 0.447 223 I N -0.194 120.048 120.570 -0.547 0.000 2.179 223 I HA -0.279 3.905 4.170 0.023 0.000 0.242 223 I C 2.727 178.716 176.117 -0.213 0.000 1.088 223 I CA 2.108 63.117 61.300 -0.485 0.000 1.357 223 I CB -0.641 37.186 38.000 -0.288 0.000 1.051 223 I HN 0.284 nan 8.210 nan 0.000 0.409 224 R N 1.446 121.945 120.500 -0.002 0.000 2.091 224 R HA -0.218 4.135 4.340 0.023 0.000 0.238 224 R C 1.661 178.147 176.300 0.310 0.000 1.136 224 R CA 2.437 58.742 56.100 0.341 0.000 0.959 224 R CB -0.250 30.221 30.300 0.285 0.000 0.856 224 R HN 0.307 nan 8.270 nan 0.000 0.437 225 D N -1.121 119.356 120.400 0.130 0.000 2.183 225 D HA -0.081 4.573 4.640 0.023 0.000 0.203 225 D C 0.905 177.173 176.300 -0.052 0.000 0.969 225 D CA 1.251 55.307 54.000 0.094 0.000 0.842 225 D CB 0.146 41.059 40.800 0.189 0.000 0.957 225 D HN 0.286 nan 8.370 nan 0.000 0.484 226 F N -0.049 119.756 119.950 -0.242 0.000 2.728 226 F HA 0.410 4.939 4.527 0.004 0.000 0.314 226 F C 0.948 176.752 175.800 0.006 0.000 1.094 226 F CA -0.548 57.308 58.000 -0.241 0.000 1.217 226 F CB 0.469 39.065 39.000 -0.674 0.000 1.056 226 F HN -0.197 nan 8.300 nan 0.000 0.577 227 A N 0.960 123.852 122.820 0.121 0.000 2.483 227 A HA 0.369 4.703 4.320 0.023 0.000 0.238 227 A C 0.732 178.489 177.584 0.287 0.000 1.070 227 A CA 0.086 52.192 52.037 0.115 0.000 0.770 227 A CB -0.051 18.741 19.000 -0.346 0.000 1.008 227 A HN 0.309 nan 8.150 nan 0.000 0.497 228 S N 2.456 118.351 115.700 0.326 0.000 2.624 228 S HA 0.391 4.874 4.470 0.023 0.000 0.263 228 S C -1.711 173.101 174.600 0.354 0.000 1.287 228 S CA -0.652 57.734 58.200 0.310 0.000 0.990 228 S CB 0.286 63.639 63.200 0.256 0.000 0.950 228 S HN 0.446 nan 8.310 nan 0.000 0.561 229 P HA -0.199 nan 4.420 nan 0.000 0.212 229 P C 1.338 178.807 177.300 0.281 0.000 1.174 229 P CA 1.981 65.278 63.100 0.328 0.000 0.934 229 P CB -0.239 31.585 31.700 0.207 0.000 0.791 230 E N -1.705 118.610 120.200 0.193 0.000 2.164 230 E HA -0.281 4.083 4.350 0.023 0.000 0.206 230 E C 1.929 178.617 176.600 0.147 0.000 1.032 230 E CA 1.342 57.824 56.400 0.137 0.000 0.832 230 E CB -0.940 28.813 29.700 0.088 0.000 0.742 230 E HN 0.246 nan 8.360 nan 0.000 0.460 231 F N 0.270 120.220 119.950 0.000 0.000 2.031 231 F HA -0.161 4.378 4.527 0.021 0.000 0.295 231 F C 1.917 177.709 175.800 -0.013 0.000 1.133 231 F CA 1.622 59.567 58.000 -0.092 0.000 1.188 231 F CB -0.691 38.206 39.000 -0.171 0.000 0.974 231 F HN 0.007 nan 8.300 nan 0.000 0.473 232 W N 0.288 121.683 121.300 0.157 0.000 2.325 232 W HA -0.228 4.451 4.660 0.031 0.000 0.299 232 W C 2.595 179.093 176.519 -0.035 0.000 1.215 232 W CA 1.392 58.750 57.345 0.023 0.000 1.244 232 W CB -1.071 28.481 29.460 0.153 0.000 1.140 232 W HN -0.041 nan 8.180 nan 0.000 0.523 233 T N 0.068 114.756 114.554 0.224 0.000 2.674 233 T HA -0.182 4.182 4.350 0.023 0.000 0.265 233 T C 1.946 176.670 174.700 0.040 0.000 1.039 233 T CA 1.893 64.065 62.100 0.120 0.000 1.150 233 T CB -0.581 68.355 68.868 0.113 0.000 0.864 233 T HN 0.203 nan 8.240 nan 0.000 0.427 234 A N 0.865 123.679 122.820 -0.010 0.000 2.066 234 A HA 0.047 4.381 4.320 0.023 0.000 0.218 234 A C 2.427 179.965 177.584 -0.077 0.000 1.157 234 A CA 1.435 53.448 52.037 -0.039 0.000 0.670 234 A CB -0.496 18.479 19.000 -0.041 0.000 0.804 234 A HN 0.505 nan 8.150 nan 0.000 0.453 235 V N -4.163 115.660 119.914 -0.152 0.000 3.471 235 V HA 0.506 4.640 4.120 0.023 0.000 0.258 235 V C 1.187 177.266 176.094 -0.025 0.000 1.192 235 V CA 0.581 62.792 62.300 -0.148 0.000 1.116 235 V CB -0.949 30.646 31.823 -0.381 0.000 0.792 235 V HN 1.538 nan 8.190 nan 0.000 0.459 236 G N 0.120 108.931 108.800 0.017 0.000 2.473 236 G HA2 -0.046 3.928 3.960 0.023 0.000 0.289 236 G HA3 -0.046 3.928 3.960 0.023 0.000 0.289 236 G C -0.125 174.826 174.900 0.085 0.000 1.084 236 G CA 0.659 45.789 45.100 0.050 0.000 1.215 236 G HN 1.364 nan 8.290 nan 0.000 0.527 237 S N -1.291 114.505 115.700 0.160 0.000 2.656 237 S HA 1.016 5.500 4.470 0.023 0.000 0.265 237 S C -0.516 174.206 174.600 0.205 0.000 1.132 237 S CA 0.536 58.847 58.200 0.186 0.000 0.819 237 S CB 1.192 64.587 63.200 0.326 0.000 1.119 237 S HN 2.257 nan 8.310 nan 0.000 0.476 238 A N 1.170 123.913 122.820 -0.129 0.000 2.606 238 A HA 0.807 5.141 4.320 0.023 0.000 0.293 238 A C -2.733 174.272 177.584 -0.965 0.000 1.082 238 A CA -1.272 50.301 52.037 -0.773 0.000 0.685 238 A CB 0.835 19.567 19.000 -0.446 0.000 1.284 238 A HN 0.457 nan 8.150 nan 0.000 0.408 239 P HA -0.160 nan 4.420 nan 0.000 0.216 239 P C 0.777 177.972 177.300 -0.175 0.000 1.150 239 P CA 1.700 64.496 63.100 -0.505 0.000 0.843 239 P CB 0.258 31.756 31.700 -0.336 0.000 0.787 240 E N -0.878 119.182 120.200 -0.233 0.000 2.265 240 E HA -0.159 4.204 4.350 0.023 0.000 0.196 240 E C 1.465 177.974 176.600 -0.151 0.000 0.996 240 E CA 0.893 57.208 56.400 -0.141 0.000 0.832 240 E CB -1.132 28.483 29.700 -0.141 0.000 0.756 240 E HN 0.329 nan 8.360 nan 0.000 0.491 241 N N -0.635 117.902 118.700 -0.272 0.000 2.520 241 N HA -0.064 4.689 4.740 0.023 0.000 0.185 241 N C -0.391 174.742 175.510 -0.630 0.000 1.068 241 N CA 0.662 53.425 53.050 -0.477 0.000 0.911 241 N CB 0.150 38.240 38.487 -0.662 0.000 0.961 241 N HN 0.119 nan 8.380 nan 0.000 0.446 242 F N -1.163 118.830 119.950 0.073 0.000 2.619 242 F HA 0.261 4.801 4.527 0.022 0.000 0.382 242 F C 0.890 176.764 175.800 0.123 0.000 1.466 242 F CA -0.735 57.347 58.000 0.138 0.000 1.137 242 F CB -0.116 38.993 39.000 0.183 0.000 1.205 242 F HN -0.104 nan 8.300 nan 0.000 0.525 243 S N -2.153 113.665 115.700 0.197 0.000 2.603 243 S HA -0.105 4.379 4.470 0.023 0.000 0.229 243 S C 1.430 176.075 174.600 0.076 0.000 0.972 243 S CA 0.750 59.013 58.200 0.105 0.000 0.935 243 S CB -0.584 62.632 63.200 0.026 0.000 0.769 243 S HN 0.505 nan 8.310 nan 0.000 0.536 244 H N 0.520 119.665 119.070 0.126 0.000 2.551 244 H HA 0.303 4.872 4.556 0.022 0.000 0.266 244 H C 0.448 175.810 175.328 0.056 0.000 0.964 244 H CA 0.266 56.353 56.048 0.064 0.000 1.180 244 H CB 0.167 29.936 29.762 0.013 0.000 1.408 244 H HN 0.363 nan 8.280 nan 0.000 0.563 245 L N 3.310 124.648 121.223 0.193 0.000 2.533 245 L HA 0.059 4.413 4.340 0.023 0.000 0.239 245 L C 0.231 177.147 176.870 0.076 0.000 1.376 245 L CA -0.096 54.817 54.840 0.121 0.000 1.240 245 L CB -0.460 41.664 42.059 0.108 0.000 1.487 245 L HN 0.142 nan 8.230 nan 0.000 0.419 246 T N -4.375 110.222 114.554 0.073 0.000 2.940 246 T HA 0.300 4.664 4.350 0.023 0.000 0.288 246 T C 1.324 176.086 174.700 0.104 0.000 1.033 246 T CA -0.832 61.305 62.100 0.061 0.000 1.033 246 T CB 2.541 71.430 68.868 0.035 0.000 1.079 246 T HN -0.117 nan 8.240 nan 0.000 0.496 247 V N 0.929 120.903 119.914 0.100 0.000 2.332 247 V HA -0.159 3.975 4.120 0.023 0.000 0.248 247 V C 2.587 178.785 176.094 0.173 0.000 1.055 247 V CA 1.959 64.361 62.300 0.171 0.000 1.038 247 V CB -0.802 31.092 31.823 0.119 0.000 0.651 247 V HN 0.848 nan 8.190 nan 0.000 0.450 248 M N 0.270 119.926 119.600 0.093 0.000 2.175 248 M HA -0.090 4.404 4.480 0.023 0.000 0.264 248 M C 1.853 178.184 176.300 0.052 0.000 1.063 248 M CA 1.511 56.843 55.300 0.054 0.000 1.119 248 M CB -1.116 31.502 32.600 0.031 0.000 1.377 248 M HN 0.283 nan 8.290 nan 0.000 0.415 249 N N -0.369 118.376 118.700 0.076 0.000 2.084 249 N HA -0.169 4.585 4.740 0.023 0.000 0.190 249 N C 1.629 177.221 175.510 0.136 0.000 1.030 249 N CA 1.474 54.579 53.050 0.090 0.000 0.849 249 N CB -0.611 37.930 38.487 0.090 0.000 1.012 249 N HN 0.454 nan 8.380 nan 0.000 0.423 250 F N 1.888 121.858 119.950 0.034 0.000 2.043 250 F HA -0.122 4.421 4.527 0.026 0.000 0.297 250 F C 2.184 178.017 175.800 0.056 0.000 1.121 250 F CA 1.232 59.256 58.000 0.040 0.000 1.199 250 F CB -0.848 38.163 39.000 0.019 0.000 0.968 250 F HN -0.039 nan 8.300 nan 0.000 0.478 251 I N 0.373 120.668 120.570 -0.458 0.000 2.099 251 I HA -0.364 3.820 4.170 0.023 0.000 0.239 251 I C 2.554 178.538 176.117 -0.222 0.000 1.066 251 I CA 2.321 63.316 61.300 -0.508 0.000 1.324 251 I CB -0.825 37.041 38.000 -0.224 0.000 1.037 251 I HN 0.442 nan 8.210 nan 0.000 0.401 252 T N -3.386 111.123 114.554 -0.075 0.000 2.978 252 T HA -0.054 4.310 4.350 0.023 0.000 0.262 252 T C 1.380 176.126 174.700 0.077 0.000 1.063 252 T CA 0.886 62.992 62.100 0.010 0.000 1.140 252 T CB -0.117 68.764 68.868 0.022 0.000 0.886 252 T HN 0.138 nan 8.240 nan 0.000 0.470 253 D N 0.489 120.935 120.400 0.076 0.000 2.369 253 D HA 0.185 4.839 4.640 0.023 0.000 0.211 253 D C 1.496 177.878 176.300 0.137 0.000 1.077 253 D CA 0.133 54.211 54.000 0.130 0.000 0.842 253 D CB 0.216 41.086 40.800 0.116 0.000 0.947 253 D HN 0.599 nan 8.370 nan 0.000 0.509 254 N N -0.466 118.290 118.700 0.093 0.000 2.995 254 N HA -0.079 4.675 4.740 0.023 0.000 0.254 254 N C 1.528 177.064 175.510 0.044 0.000 0.967 254 N CA -0.246 52.879 53.050 0.125 0.000 1.054 254 N CB -0.174 38.456 38.487 0.239 0.000 1.615 254 N HN -0.122 nan 8.380 nan 0.000 0.766 255 L N 2.549 123.717 121.223 -0.093 0.000 2.012 255 L HA 0.049 4.403 4.340 0.023 0.000 0.210 255 L C 2.277 179.120 176.870 -0.044 0.000 1.073 255 L CA 1.351 56.112 54.840 -0.132 0.000 0.748 255 L CB -0.765 40.982 42.059 -0.519 0.000 0.891 255 L HN 0.325 nan 8.230 nan 0.000 0.431 256 I N -0.358 120.186 120.570 -0.043 0.000 2.076 256 I HA -0.253 3.931 4.170 0.023 0.000 0.237 256 I C -0.381 175.733 176.117 -0.006 0.000 1.059 256 I CA 1.765 63.079 61.300 0.024 0.000 1.317 256 I CB -1.251 36.813 38.000 0.107 0.000 1.037 256 I HN 0.263 nan 8.210 nan 0.000 0.398 257 P HA -0.080 nan 4.420 nan 0.000 0.219 257 P C 1.846 178.993 177.300 -0.255 0.000 1.150 257 P CA 1.111 63.951 63.100 -0.434 0.000 0.814 257 P CB 0.019 31.238 31.700 -0.802 0.000 0.787 258 V N -0.584 119.259 119.914 -0.118 0.000 2.453 258 V HA -0.176 3.958 4.120 0.023 0.000 0.247 258 V C 2.403 178.468 176.094 -0.049 0.000 1.048 258 V CA 2.258 64.518 62.300 -0.067 0.000 1.049 258 V CB -1.763 30.076 31.823 0.026 0.000 0.672 258 V HN 0.167 nan 8.190 nan 0.000 0.457 259 T N 0.187 114.737 114.554 -0.007 0.000 2.746 259 T HA -0.111 4.252 4.350 0.023 0.000 0.267 259 T C 1.839 176.540 174.700 0.002 0.000 1.039 259 T CA 1.599 63.718 62.100 0.032 0.000 1.142 259 T CB -0.230 68.641 68.868 0.005 0.000 0.866 259 T HN 0.306 nan 8.240 nan 0.000 0.444 260 I N 0.850 121.395 120.570 -0.041 0.000 2.127 260 I HA -0.151 4.032 4.170 0.023 0.000 0.241 260 I C 2.849 178.926 176.117 -0.066 0.000 1.075 260 I CA 1.439 62.717 61.300 -0.037 0.000 1.334 260 I CB -0.693 37.282 38.000 -0.042 0.000 1.040 260 I HN 0.325 nan 8.210 nan 0.000 0.405 261 G N 0.334 109.066 108.800 -0.115 0.000 2.422 261 G HA2 -0.263 3.711 3.960 0.023 0.000 0.218 261 G HA3 -0.263 3.711 3.960 0.023 0.000 0.218 261 G C 1.351 176.169 174.900 -0.137 0.000 1.146 261 G CA 1.015 46.036 45.100 -0.131 0.000 0.769 261 G HN 0.463 nan 8.290 nan 0.000 0.547 262 N N 0.103 118.721 118.700 -0.137 0.000 2.069 262 N HA -0.083 4.671 4.740 0.023 0.000 0.191 262 N C 2.165 177.540 175.510 -0.225 0.000 1.031 262 N CA 0.962 53.895 53.050 -0.196 0.000 0.852 262 N CB -0.149 38.241 38.487 -0.161 0.000 1.018 262 N HN 0.279 nan 8.380 nan 0.000 0.423 263 I N 1.265 121.739 120.570 -0.160 0.000 2.127 263 I HA -0.271 3.913 4.170 0.023 0.000 0.241 263 I C 2.021 178.097 176.117 -0.070 0.000 1.075 263 I CA 1.235 62.432 61.300 -0.171 0.000 1.334 263 I CB -0.296 37.702 38.000 -0.004 0.000 1.040 263 I HN 0.134 nan 8.210 nan 0.000 0.405 264 I N 0.785 121.328 120.570 -0.046 0.000 2.315 264 I HA -0.254 3.930 4.170 0.023 0.000 0.251 264 I C 2.521 178.605 176.117 -0.055 0.000 1.125 264 I CA 1.554 62.833 61.300 -0.035 0.000 1.392 264 I CB -0.773 37.197 38.000 -0.050 0.000 1.065 264 I HN 0.289 nan 8.210 nan 0.000 0.424 265 G N 0.175 108.911 108.800 -0.107 0.000 2.443 265 G HA2 -0.125 3.849 3.960 0.023 0.000 0.219 265 G HA3 -0.125 3.849 3.960 0.023 0.000 0.219 265 G C 1.687 176.526 174.900 -0.102 0.000 1.131 265 G CA 0.729 45.754 45.100 -0.125 0.000 0.775 265 G HN 0.507 nan 8.290 nan 0.000 0.547 266 G N 0.467 109.206 108.800 -0.102 0.000 2.453 266 G HA2 0.180 4.154 3.960 0.023 0.000 0.215 266 G HA3 0.180 4.154 3.960 0.023 0.000 0.215 266 G C 1.668 176.630 174.900 0.104 0.000 1.147 266 G CA 1.101 46.176 45.100 -0.042 0.000 0.802 266 G HN 0.485 nan 8.290 nan 0.000 0.535 267 G N 0.775 109.663 108.800 0.146 0.000 2.421 267 G HA2 -0.067 3.907 3.960 0.023 0.000 0.217 267 G HA3 -0.067 3.907 3.960 0.023 0.000 0.217 267 G C 1.729 176.749 174.900 0.199 0.000 1.143 267 G CA 0.349 45.602 45.100 0.255 0.000 0.784 267 G HN 0.398 nan 8.290 nan 0.000 0.541 268 L N -0.137 121.134 121.223 0.080 0.000 2.027 268 L HA 0.031 4.385 4.340 0.023 0.000 0.206 268 L C 2.880 179.780 176.870 0.050 0.000 1.074 268 L CA 0.688 55.557 54.840 0.048 0.000 0.745 268 L CB -0.234 41.817 42.059 -0.014 0.000 0.898 268 L HN 0.203 nan 8.230 nan 0.000 0.433 269 L N -1.479 119.749 121.223 0.008 0.000 2.044 269 L HA -0.154 4.200 4.340 0.023 0.000 0.205 269 L C 2.523 179.377 176.870 -0.026 0.000 1.075 269 L CA 0.720 55.528 54.840 -0.054 0.000 0.747 269 L CB -0.637 41.343 42.059 -0.131 0.000 0.903 269 L HN 0.049 nan 8.230 nan 0.000 0.435 270 V N 0.694 120.628 119.914 0.034 0.000 2.255 270 V HA -0.257 3.877 4.120 0.023 0.000 0.247 270 V C 2.706 178.869 176.094 0.116 0.000 1.051 270 V CA 2.159 64.457 62.300 -0.005 0.000 1.018 270 V CB -1.490 30.314 31.823 -0.031 0.000 0.641 270 V HN 0.583 nan 8.190 nan 0.000 0.445 271 G N -0.404 108.652 108.800 0.426 0.000 2.491 271 G HA2 -0.317 3.657 3.960 0.023 0.000 0.218 271 G HA3 -0.317 3.657 3.960 0.023 0.000 0.218 271 G C 1.662 176.832 174.900 0.449 0.000 1.180 271 G CA 1.368 46.829 45.100 0.602 0.000 0.774 271 G HN 0.469 nan 8.290 nan 0.000 0.562 272 L N 0.175 121.539 121.223 0.235 0.000 2.141 272 L HA 0.012 4.365 4.340 0.023 0.000 0.209 272 L C 3.006 179.956 176.870 0.134 0.000 1.094 272 L CA 1.906 56.847 54.840 0.167 0.000 0.763 272 L CB -0.203 41.892 42.059 0.059 0.000 0.908 272 L HN 0.217 nan 8.230 nan 0.000 0.437 273 T N -1.776 112.805 114.554 0.046 0.000 2.770 273 T HA -0.209 4.154 4.350 0.023 0.000 0.258 273 T C 1.581 176.281 174.700 0.000 0.000 1.039 273 T CA 1.420 63.500 62.100 -0.033 0.000 1.143 273 T CB -0.476 68.292 68.868 -0.167 0.000 0.866 273 T HN 0.355 nan 8.240 nan 0.000 0.428 274 Y N -0.068 120.135 120.300 -0.161 0.000 2.173 274 Y HA -0.285 4.279 4.550 0.023 0.000 0.282 274 Y C 1.854 177.597 175.900 -0.262 0.000 1.192 274 Y CA 1.580 59.499 58.100 -0.302 0.000 1.176 274 Y CB -0.179 37.958 38.460 -0.539 0.000 0.969 274 Y HN 0.336 nan 8.280 nan 0.000 0.519 275 W N -2.458 118.956 121.300 0.189 0.000 2.640 275 W HA 0.041 4.714 4.660 0.023 0.000 0.268 275 W C 1.903 178.502 176.519 0.133 0.000 1.263 275 W CA 0.609 58.062 57.345 0.180 0.000 1.344 275 W CB -0.372 29.167 29.460 0.132 0.000 1.093 275 W HN -0.320 nan 8.180 nan 0.000 0.603 276 V N 0.711 120.771 119.914 0.242 0.000 3.573 276 V HA -0.103 4.031 4.120 0.023 0.000 0.270 276 V C 1.262 177.406 176.094 0.084 0.000 1.221 276 V CA 1.171 63.557 62.300 0.143 0.000 1.163 276 V CB -0.673 31.202 31.823 0.086 0.000 0.847 276 V HN 0.194 nan 8.190 nan 0.000 0.468 277 I N -1.820 118.784 120.570 0.057 0.000 3.136 277 I HA 0.010 4.194 4.170 0.023 0.000 0.262 277 I C 1.964 178.092 176.117 0.019 0.000 1.132 277 I CA 0.493 61.791 61.300 -0.002 0.000 1.450 277 I CB -0.086 37.859 38.000 -0.092 0.000 1.315 277 I HN 0.200 nan 8.210 nan 0.000 0.460 278 Y N 1.633 121.855 120.300 -0.130 0.000 2.736 278 Y HA -0.010 4.554 4.550 0.023 0.000 0.298 278 Y C 0.795 176.715 175.900 0.033 0.000 1.156 278 Y CA 1.232 59.258 58.100 -0.124 0.000 1.384 278 Y CB 0.145 38.418 38.460 -0.312 0.000 0.976 278 Y HN 0.088 nan 8.280 nan 0.000 0.556 279 L N -0.094 121.253 121.223 0.207 0.000 3.293 279 L HA 0.471 4.825 4.340 0.023 0.000 0.345 279 L C 0.102 177.048 176.870 0.127 0.000 1.311 279 L CA -0.004 54.963 54.840 0.212 0.000 0.846 279 L CB 0.088 42.368 42.059 0.368 0.000 1.293 279 L HN -0.055 nan 8.230 nan 0.000 0.601 280 R N 0.000 120.542 120.500 0.070 0.000 2.786 280 R HA 0.000 4.354 4.340 0.023 0.000 0.208 280 R CA 0.000 56.129 56.100 0.049 0.000 0.921 280 R CB 0.000 30.335 30.300 0.058 0.000 0.687 280 R HN 0.000 nan 8.270 nan 0.000 0.535