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 1upf_1_D DATA FIRST_RESID 21 DATA SEQUENCE QEESILQDII TRFPNVVLMK QTAQLRAMMT IIRDKETPKE EFVFYADRLI DATA SEQUENCE RLLIEEALNE LPFQKKEVTT PLDVSYHGVS FYSKICGVSI VRAGESMESG DATA SEQUENCE LRAVCRGVRI GKILIQRDET TAEPKLIYEK LPADIRERWV MLLDPMCATA DATA SEQUENCE GSVCKAIEVL LRLGVKEERI IFVNILAAPQ GIERVFKEYP KVRMVTAAVD DATA SEQUENCE ICLNSRYYIV PGIGDFGDRY FGTM 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 21 Q HA 0.000 nan 4.340 nan 0.000 0.214 21 Q C 0.000 176.014 176.000 0.023 0.000 1.003 21 Q CA 0.000 55.814 55.803 0.019 0.000 1.022 21 Q CB 0.000 28.749 28.738 0.019 0.000 1.108 22 E N 0.941 121.154 120.200 0.021 0.000 2.016 22 E HA -0.227 4.123 4.350 -0.000 0.000 0.190 22 E C 1.425 178.040 176.600 0.024 0.000 0.985 22 E CA 1.563 57.978 56.400 0.024 0.000 0.802 22 E CB 0.039 29.752 29.700 0.021 0.000 0.762 22 E HN 0.180 nan 8.360 nan 0.000 0.448 23 E N 0.934 121.145 120.200 0.019 0.000 2.072 23 E HA -0.277 4.073 4.350 -0.000 0.000 0.218 23 E C 2.044 178.655 176.600 0.019 0.000 1.051 23 E CA 2.681 59.091 56.400 0.017 0.000 0.880 23 E CB -0.729 28.979 29.700 0.013 0.000 0.783 23 E HN 0.330 nan 8.360 nan 0.000 0.473 24 S N 0.097 115.808 115.700 0.017 0.000 2.387 24 S HA -0.184 4.286 4.470 -0.000 0.000 0.230 24 S C 2.033 176.648 174.600 0.024 0.000 1.035 24 S CA 1.368 59.578 58.200 0.017 0.000 1.014 24 S CB -0.283 62.926 63.200 0.016 0.000 0.836 24 S HN 0.257 nan 8.310 nan 0.000 0.466 25 I N 1.103 121.692 120.570 0.031 0.000 2.406 25 I HA 0.009 4.179 4.170 -0.000 0.000 0.249 25 I C 2.003 178.151 176.117 0.051 0.000 1.122 25 I CA 0.613 61.939 61.300 0.044 0.000 1.431 25 I CB -1.088 36.941 38.000 0.049 0.000 1.087 25 I HN 0.236 nan 8.210 nan 0.000 0.424 26 L N 0.327 121.575 121.223 0.042 0.000 1.955 26 L HA -0.240 4.100 4.340 -0.000 0.000 0.213 26 L C 2.598 179.495 176.870 0.045 0.000 1.072 26 L CA 1.792 56.659 54.840 0.044 0.000 0.755 26 L CB -1.904 40.173 42.059 0.031 0.000 0.888 26 L HN 0.249 nan 8.230 nan 0.000 0.432 27 Q N 0.214 120.032 119.800 0.029 0.000 2.152 27 Q HA -0.260 4.080 4.340 -0.000 0.000 0.206 27 Q C 1.868 177.875 176.000 0.011 0.000 0.985 27 Q CA 2.241 58.054 55.803 0.018 0.000 0.863 27 Q CB -0.416 28.327 28.738 0.009 0.000 0.904 27 Q HN 0.618 nan 8.270 nan 0.000 0.422 28 D N -1.142 119.268 120.400 0.017 0.000 2.144 28 D HA -0.142 4.498 4.640 -0.000 0.000 0.200 28 D C 1.562 177.865 176.300 0.006 0.000 0.978 28 D CA 1.191 55.189 54.000 -0.003 0.000 0.833 28 D CB -0.067 40.739 40.800 0.010 0.000 0.961 28 D HN 0.317 nan 8.370 nan 0.000 0.470 29 I N 0.641 121.272 120.570 0.100 0.000 2.226 29 I HA -0.181 3.989 4.170 -0.000 0.000 0.245 29 I C 2.340 178.571 176.117 0.190 0.000 1.100 29 I CA 0.916 62.373 61.300 0.261 0.000 1.374 29 I CB -0.884 37.260 38.000 0.239 0.000 1.057 29 I HN 0.253 nan 8.210 nan 0.000 0.413 30 I N 0.446 121.067 120.570 0.084 0.000 2.163 30 I HA -0.282 3.888 4.170 -0.000 0.000 0.240 30 I C 2.712 178.817 176.117 -0.019 0.000 1.081 30 I CA 1.920 63.245 61.300 0.041 0.000 1.353 30 I CB -0.582 37.434 38.000 0.027 0.000 1.054 30 I HN 0.247 nan 8.210 nan 0.000 0.407 31 T N 0.174 114.700 114.554 -0.047 0.000 2.951 31 T HA -0.180 4.170 4.350 -0.000 0.000 0.268 31 T C 2.051 176.658 174.700 -0.155 0.000 1.073 31 T CA 1.316 63.370 62.100 -0.078 0.000 1.134 31 T CB -0.108 68.722 68.868 -0.065 0.000 0.884 31 T HN 0.214 nan 8.240 nan 0.000 0.479 32 R N 0.072 120.424 120.500 -0.246 0.000 2.073 32 R HA 0.158 4.498 4.340 -0.000 0.000 0.229 32 R C -0.314 175.540 176.300 -0.743 0.000 1.120 32 R CA 1.112 56.868 56.100 -0.573 0.000 0.967 32 R CB -0.415 29.403 30.300 -0.803 0.000 0.862 32 R HN 0.469 nan 8.270 nan 0.000 0.436 33 F N 1.375 121.237 119.950 -0.147 0.000 2.434 33 F HA 0.427 4.954 4.527 -0.000 0.000 0.367 33 F C -1.676 173.941 175.800 -0.306 0.000 1.093 33 F CA -2.803 55.004 58.000 -0.322 0.000 1.085 33 F CB 2.054 40.761 39.000 -0.488 0.000 1.322 33 F HN -0.019 nan 8.300 nan 0.000 0.452 34 P HA -0.160 nan 4.420 nan 0.000 0.223 34 P C 0.771 178.024 177.300 -0.078 0.000 1.144 34 P CA 1.180 64.237 63.100 -0.071 0.000 0.783 34 P CB 0.371 32.038 31.700 -0.055 0.000 0.771 35 N N -0.339 118.233 118.700 -0.213 0.000 2.461 35 N HA 0.015 4.755 4.740 -0.000 0.000 0.188 35 N C 0.239 175.759 175.510 0.017 0.000 1.134 35 N CA 0.101 53.075 53.050 -0.127 0.000 0.878 35 N CB -0.026 38.406 38.487 -0.092 0.000 0.972 35 N HN 0.136 nan 8.380 nan 0.000 0.456 36 V N -0.428 119.483 119.914 -0.005 0.000 2.581 36 V HA 0.616 4.736 4.120 -0.000 0.000 0.303 36 V C -0.368 175.770 176.094 0.072 0.000 1.041 36 V CA -0.885 61.483 62.300 0.113 0.000 0.907 36 V CB 1.950 33.865 31.823 0.154 0.000 0.994 36 V HN -0.130 nan 8.190 nan 0.000 0.442 37 V N 6.738 126.692 119.914 0.066 0.000 2.459 37 V HA 0.695 4.815 4.120 -0.000 0.000 0.295 37 V C -0.931 175.177 176.094 0.022 0.000 1.029 37 V CA -0.721 61.604 62.300 0.041 0.000 0.874 37 V CB 1.450 33.296 31.823 0.038 0.000 0.985 37 V HN 0.992 nan 8.190 nan 0.000 0.438 38 L N 6.826 128.061 121.223 0.020 0.000 2.264 38 L HA 0.563 4.903 4.340 -0.000 0.000 0.289 38 L C 0.119 176.989 176.870 0.000 0.000 1.044 38 L CA -0.357 54.489 54.840 0.009 0.000 0.807 38 L CB 1.236 43.306 42.059 0.019 0.000 1.192 38 L HN 0.985 nan 8.230 nan 0.000 0.425 39 M N 5.301 124.893 119.600 -0.012 0.000 2.248 39 M HA 0.126 4.606 4.480 -0.000 0.000 0.345 39 M C 0.263 176.558 176.300 -0.008 0.000 1.243 39 M CA -0.067 55.224 55.300 -0.015 0.000 1.090 39 M CB 0.205 32.788 32.600 -0.027 0.000 1.683 39 M HN 0.611 nan 8.290 nan 0.000 0.450 40 K N 4.784 125.180 120.400 -0.005 0.000 2.466 40 K HA -0.045 4.275 4.320 -0.000 0.000 0.278 40 K C -0.706 175.893 176.600 -0.003 0.000 1.048 40 K CA 0.014 56.300 56.287 -0.002 0.000 1.088 40 K CB 0.091 32.590 32.500 -0.002 0.000 0.884 40 K HN 0.544 nan 8.250 nan 0.000 0.478 41 Q N 3.294 123.094 119.800 0.000 0.000 3.026 41 Q HA 0.006 4.346 4.340 -0.000 0.000 0.258 41 Q C 0.078 176.078 176.000 0.001 0.000 1.388 41 Q CA 0.141 55.945 55.803 0.001 0.000 1.000 41 Q CB -0.163 28.577 28.738 0.003 0.000 1.634 41 Q HN 0.792 nan 8.270 nan 0.000 0.571 42 T N -3.337 111.217 114.554 0.001 0.000 2.788 42 T HA 0.426 4.776 4.350 -0.000 0.000 0.287 42 T C 1.407 176.109 174.700 0.003 0.000 1.007 42 T CA -0.098 62.003 62.100 0.002 0.000 1.005 42 T CB 1.271 70.141 68.868 0.002 0.000 1.012 42 T HN 0.321 nan 8.240 nan 0.000 0.530 43 A N 0.405 123.228 122.820 0.004 0.000 1.933 43 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 43 A C 2.495 180.082 177.584 0.005 0.000 1.175 43 A CA 1.013 53.053 52.037 0.004 0.000 0.628 43 A CB -0.870 18.133 19.000 0.006 0.000 0.814 43 A HN 0.811 nan 8.150 nan 0.000 0.444 44 Q N -0.656 119.150 119.800 0.011 0.000 2.020 44 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 44 Q C 2.236 178.245 176.000 0.015 0.000 0.982 44 Q CA 1.684 57.498 55.803 0.019 0.000 0.838 44 Q CB -0.645 28.108 28.738 0.025 0.000 0.899 44 Q HN 0.716 nan 8.270 nan 0.000 0.423 45 L N 0.754 121.981 121.223 0.007 0.000 2.012 45 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 45 L C 2.676 179.543 176.870 -0.005 0.000 1.073 45 L CA 1.945 56.786 54.840 0.001 0.000 0.748 45 L CB -0.255 41.802 42.059 -0.004 0.000 0.891 45 L HN 0.071 nan 8.230 nan 0.000 0.431 46 R N 0.066 120.563 120.500 -0.005 0.000 2.083 46 R HA -0.196 4.144 4.340 -0.000 0.000 0.237 46 R C 2.213 178.499 176.300 -0.023 0.000 1.137 46 R CA 1.776 57.870 56.100 -0.010 0.000 0.951 46 R CB -0.690 29.607 30.300 -0.005 0.000 0.851 46 R HN 0.568 nan 8.270 nan 0.000 0.434 47 A N 0.244 123.049 122.820 -0.025 0.000 1.940 47 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 47 A C 2.247 179.767 177.584 -0.107 0.000 1.176 47 A CA 1.874 53.879 52.037 -0.054 0.000 0.631 47 A CB -0.500 18.479 19.000 -0.034 0.000 0.814 47 A HN 0.447 nan 8.150 nan 0.000 0.446 48 M N -2.294 117.265 119.600 -0.067 0.000 2.132 48 M HA -0.120 4.360 4.480 -0.000 0.000 0.263 48 M C 2.351 178.593 176.300 -0.096 0.000 1.065 48 M CA 1.843 57.091 55.300 -0.087 0.000 1.122 48 M CB -0.258 32.362 32.600 0.034 0.000 1.365 48 M HN 0.424 nan 8.290 nan 0.000 0.411 49 M N -0.118 119.454 119.600 -0.047 0.000 2.213 49 M HA -0.170 4.310 4.480 -0.000 0.000 0.263 49 M C 2.365 178.646 176.300 -0.031 0.000 1.062 49 M CA 1.938 57.224 55.300 -0.023 0.000 1.105 49 M CB -0.475 32.123 32.600 -0.005 0.000 1.385 49 M HN 0.443 nan 8.290 nan 0.000 0.417 50 T N -0.777 113.744 114.554 -0.056 0.000 2.674 50 T HA -0.145 4.205 4.350 -0.000 0.000 0.265 50 T C 1.746 176.405 174.700 -0.068 0.000 1.039 50 T CA 1.873 63.943 62.100 -0.051 0.000 1.150 50 T CB -0.512 68.331 68.868 -0.042 0.000 0.864 50 T HN 0.362 nan 8.240 nan 0.000 0.427 51 I N 0.970 121.446 120.570 -0.157 0.000 2.127 51 I HA -0.122 4.047 4.170 -0.000 0.000 0.241 51 I C 2.423 178.509 176.117 -0.051 0.000 1.075 51 I CA 1.100 62.289 61.300 -0.185 0.000 1.334 51 I CB -0.406 37.289 38.000 -0.507 0.000 1.040 51 I HN 0.254 nan 8.210 nan 0.000 0.405 52 I N 0.396 120.927 120.570 -0.065 0.000 2.286 52 I HA -0.249 3.921 4.170 -0.000 0.000 0.248 52 I C 2.581 178.823 176.117 0.208 0.000 1.115 52 I CA 1.488 62.802 61.300 0.023 0.000 1.392 52 I CB -1.249 36.706 38.000 -0.075 0.000 1.065 52 I HN 0.196 nan 8.210 nan 0.000 0.418 53 R N 0.178 120.746 120.500 0.114 0.000 2.092 53 R HA -0.099 4.241 4.340 -0.000 0.000 0.231 53 R C 0.647 177.005 176.300 0.098 0.000 1.119 53 R CA 0.406 56.578 56.100 0.120 0.000 0.970 53 R CB -0.238 30.104 30.300 0.069 0.000 0.864 53 R HN 0.270 nan 8.270 nan 0.000 0.440 54 D N 1.217 121.658 120.400 0.069 0.000 2.531 54 D HA -0.075 4.565 4.640 -0.000 0.000 0.239 54 D C 0.379 176.709 176.300 0.050 0.000 1.144 54 D CA 0.532 54.560 54.000 0.046 0.000 0.869 54 D CB 0.897 41.712 40.800 0.025 0.000 1.160 54 D HN 0.102 nan 8.370 nan 0.000 0.484 55 K N 2.841 123.253 120.400 0.021 0.000 2.148 55 K HA -0.132 4.188 4.320 -0.000 0.000 0.204 55 K C 1.464 178.061 176.600 -0.005 0.000 1.050 55 K CA 0.738 57.023 56.287 -0.003 0.000 0.942 55 K CB 0.131 32.618 32.500 -0.020 0.000 0.724 55 K HN 0.262 nan 8.250 nan 0.000 0.446 56 E N 1.099 121.301 120.200 0.004 0.000 2.463 56 E HA -0.035 4.315 4.350 -0.000 0.000 0.201 56 E C -0.306 176.304 176.600 0.017 0.000 1.045 56 E CA 0.626 57.029 56.400 0.004 0.000 0.872 56 E CB -0.212 29.491 29.700 0.004 0.000 0.797 56 E HN 0.125 nan 8.360 nan 0.000 0.538 57 T N 3.792 118.370 114.554 0.039 0.000 2.751 57 T HA 0.126 4.476 4.350 -0.000 0.000 0.290 57 T C -2.323 172.418 174.700 0.067 0.000 0.919 57 T CA -1.335 60.810 62.100 0.075 0.000 1.136 57 T CB 0.590 69.546 68.868 0.147 0.000 0.875 57 T HN 0.052 nan 8.240 nan 0.000 0.532 58 P HA 0.016 nan 4.420 nan 0.000 0.267 58 P C 0.956 178.292 177.300 0.060 0.000 1.195 58 P CA -0.315 62.806 63.100 0.035 0.000 0.773 58 P CB 0.776 32.495 31.700 0.031 0.000 0.837 59 K N 2.038 122.444 120.400 0.010 0.000 2.057 59 K HA -0.182 4.138 4.320 -0.000 0.000 0.207 59 K C 1.376 178.003 176.600 0.045 0.000 1.049 59 K CA 1.362 57.649 56.287 0.001 0.000 0.931 59 K CB -0.550 31.913 32.500 -0.061 0.000 0.714 59 K HN 0.412 nan 8.250 nan 0.000 0.440 60 E N 1.824 122.041 120.200 0.028 0.000 2.070 60 E HA -0.224 4.126 4.350 -0.000 0.000 0.197 60 E C 1.906 178.564 176.600 0.096 0.000 1.004 60 E CA 1.286 57.704 56.400 0.029 0.000 0.805 60 E CB -0.392 29.310 29.700 0.003 0.000 0.744 60 E HN 0.383 nan 8.360 nan 0.000 0.451 61 E N 0.658 120.939 120.200 0.135 0.000 2.031 61 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 61 E C 1.962 178.776 176.600 0.356 0.000 0.994 61 E CA 0.621 57.171 56.400 0.249 0.000 0.800 61 E CB -0.788 29.051 29.700 0.232 0.000 0.752 61 E HN 0.303 nan 8.360 nan 0.000 0.447 62 F N 1.598 121.627 119.950 0.132 0.000 2.087 62 F HA -0.290 4.237 4.527 -0.000 0.000 0.299 62 F C 2.269 178.109 175.800 0.068 0.000 1.100 62 F CA 1.432 59.484 58.000 0.087 0.000 1.226 62 F CB -0.235 38.744 39.000 -0.035 0.000 0.983 62 F HN -0.166 nan 8.300 nan 0.000 0.479 63 V N -0.087 119.925 119.914 0.162 0.000 2.261 63 V HA -0.305 3.815 4.120 -0.000 0.000 0.246 63 V C 2.144 178.237 176.094 -0.002 0.000 1.047 63 V CA 2.039 64.311 62.300 -0.047 0.000 1.015 63 V CB -1.056 30.641 31.823 -0.210 0.000 0.642 63 V HN 0.455 nan 8.190 nan 0.000 0.446 64 F N 0.406 120.302 119.950 -0.090 0.000 2.043 64 F HA -0.286 4.241 4.527 -0.000 0.000 0.297 64 F C 2.261 177.919 175.800 -0.237 0.000 1.118 64 F CA 2.034 59.928 58.000 -0.177 0.000 1.202 64 F CB -0.581 38.263 39.000 -0.261 0.000 0.965 64 F HN 0.180 nan 8.300 nan 0.000 0.482 65 Y N -0.120 120.128 120.300 -0.088 0.000 2.263 65 Y HA -0.007 4.543 4.550 -0.000 0.000 0.292 65 Y C 2.558 178.312 175.900 -0.242 0.000 1.130 65 Y CA 1.063 59.046 58.100 -0.194 0.000 1.179 65 Y CB -1.225 37.199 38.460 -0.059 0.000 0.998 65 Y HN 0.161 nan 8.280 nan 0.000 0.532 66 A N 0.189 122.930 122.820 -0.131 0.000 1.908 66 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 66 A C 1.788 179.355 177.584 -0.029 0.000 1.181 66 A CA 2.218 54.187 52.037 -0.114 0.000 0.627 66 A CB -0.703 18.216 19.000 -0.135 0.000 0.818 66 A HN 0.342 nan 8.150 nan 0.000 0.445 67 D N -1.108 119.255 120.400 -0.062 0.000 2.144 67 D HA -0.088 4.552 4.640 -0.000 0.000 0.200 67 D C 2.165 178.356 176.300 -0.182 0.000 0.978 67 D CA 0.612 54.562 54.000 -0.084 0.000 0.833 67 D CB -0.235 40.504 40.800 -0.101 0.000 0.961 67 D HN 0.138 nan 8.370 nan 0.000 0.470 68 R N 0.681 120.993 120.500 -0.314 0.000 2.070 68 R HA -0.090 4.250 4.340 -0.000 0.000 0.233 68 R C 2.081 178.295 176.300 -0.145 0.000 1.137 68 R CA 0.597 56.514 56.100 -0.306 0.000 0.945 68 R CB -1.007 29.035 30.300 -0.430 0.000 0.845 68 R HN 0.247 nan 8.270 nan 0.000 0.430 69 L N 1.268 122.434 121.223 -0.095 0.000 2.017 69 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 69 L C 2.158 178.988 176.870 -0.066 0.000 1.073 69 L CA 1.620 56.427 54.840 -0.056 0.000 0.745 69 L CB -1.142 40.899 42.059 -0.031 0.000 0.894 69 L HN 0.156 nan 8.230 nan 0.000 0.432 70 I N -0.399 120.130 120.570 -0.069 0.000 2.194 70 I HA -0.323 3.847 4.170 -0.000 0.000 0.246 70 I C 2.750 178.824 176.117 -0.071 0.000 1.093 70 I CA 1.117 62.374 61.300 -0.072 0.000 1.355 70 I CB -0.565 37.395 38.000 -0.066 0.000 1.046 70 I HN 0.330 nan 8.210 nan 0.000 0.413 71 R N 0.879 121.333 120.500 -0.076 0.000 2.083 71 R HA -0.175 4.165 4.340 -0.000 0.000 0.237 71 R C 2.305 178.564 176.300 -0.068 0.000 1.137 71 R CA 1.636 57.693 56.100 -0.072 0.000 0.951 71 R CB -0.736 29.516 30.300 -0.080 0.000 0.851 71 R HN 0.298 nan 8.270 nan 0.000 0.434 72 L N 0.423 121.606 121.223 -0.066 0.000 2.042 72 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 72 L C 2.436 179.271 176.870 -0.057 0.000 1.076 72 L CA 1.068 55.874 54.840 -0.056 0.000 0.749 72 L CB -0.693 41.338 42.059 -0.047 0.000 0.893 72 L HN 0.129 nan 8.230 nan 0.000 0.432 73 L N -0.706 120.479 121.223 -0.062 0.000 2.042 73 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 73 L C 2.338 179.168 176.870 -0.066 0.000 1.076 73 L CA 1.725 56.525 54.840 -0.067 0.000 0.749 73 L CB -0.523 41.486 42.059 -0.082 0.000 0.893 73 L HN 0.142 nan 8.230 nan 0.000 0.432 74 I N -0.642 119.888 120.570 -0.067 0.000 2.226 74 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 74 I C 2.453 178.524 176.117 -0.075 0.000 1.100 74 I CA 1.115 62.376 61.300 -0.066 0.000 1.374 74 I CB -1.058 36.904 38.000 -0.063 0.000 1.057 74 I HN 0.357 nan 8.210 nan 0.000 0.413 75 E N 0.538 120.692 120.200 -0.076 0.000 2.118 75 E HA -0.275 4.075 4.350 -0.000 0.000 0.195 75 E C 1.994 178.543 176.600 -0.084 0.000 0.992 75 E CA 1.323 57.670 56.400 -0.088 0.000 0.804 75 E CB -0.085 29.569 29.700 -0.077 0.000 0.741 75 E HN 0.516 nan 8.360 nan 0.000 0.458 76 E N 0.864 121.026 120.200 -0.063 0.000 2.072 76 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 76 E C 1.916 178.490 176.600 -0.042 0.000 0.985 76 E CA 1.379 57.750 56.400 -0.048 0.000 0.801 76 E CB -0.176 29.502 29.700 -0.037 0.000 0.750 76 E HN 0.174 nan 8.360 nan 0.000 0.452 77 A N 0.680 123.473 122.820 -0.046 0.000 1.930 77 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 77 A C 2.213 179.771 177.584 -0.043 0.000 1.175 77 A CA 1.253 53.273 52.037 -0.028 0.000 0.627 77 A CB -0.786 18.199 19.000 -0.025 0.000 0.815 77 A HN 0.365 nan 8.150 nan 0.000 0.443 78 L N -0.330 120.837 121.223 -0.092 0.000 2.450 78 L HA -0.217 4.123 4.340 -0.000 0.000 0.225 78 L C 1.559 178.325 176.870 -0.174 0.000 1.145 78 L CA 1.171 55.911 54.840 -0.168 0.000 0.801 78 L CB -0.662 41.250 42.059 -0.245 0.000 0.924 78 L HN 0.456 nan 8.230 nan 0.000 0.447 79 N N -0.615 118.039 118.700 -0.077 0.000 2.521 79 N HA -0.096 4.644 4.740 -0.000 0.000 0.188 79 N C 1.240 176.816 175.510 0.109 0.000 1.146 79 N CA 0.285 53.344 53.050 0.016 0.000 0.893 79 N CB 0.207 38.710 38.487 0.028 0.000 0.975 79 N HN 0.303 nan 8.380 nan 0.000 0.451 80 E N 0.021 120.255 120.200 0.056 0.000 2.478 80 E HA 0.023 4.373 4.350 -0.000 0.000 0.194 80 E C 0.278 176.867 176.600 -0.018 0.000 1.045 80 E CA 0.100 56.544 56.400 0.074 0.000 0.868 80 E CB 0.340 30.097 29.700 0.095 0.000 0.885 80 E HN 0.235 nan 8.360 nan 0.000 0.505 81 L N 1.901 123.093 121.223 -0.051 0.000 2.474 81 L HA 0.206 4.546 4.340 -0.000 0.000 0.259 81 L C -2.057 174.718 176.870 -0.159 0.000 1.232 81 L CA -1.498 53.153 54.840 -0.315 0.000 0.821 81 L CB -0.763 41.239 42.059 -0.094 0.000 1.108 81 L HN -0.142 nan 8.230 nan 0.000 0.495 82 P HA 0.495 nan 4.420 nan 0.000 0.287 82 P C -1.393 175.567 177.300 -0.567 0.000 1.279 82 P CA -0.314 62.529 63.100 -0.429 0.000 0.867 82 P CB 1.384 32.838 31.700 -0.409 0.000 1.127 83 F N -1.269 118.376 119.950 -0.508 0.000 2.645 83 F HA 0.803 5.330 4.527 -0.000 0.000 0.310 83 F C -0.904 174.827 175.800 -0.115 0.000 1.102 83 F CA -1.250 56.404 58.000 -0.578 0.000 0.952 83 F CB 1.280 39.460 39.000 -1.367 0.000 1.326 83 F HN 0.101 nan 8.300 nan 0.000 0.456 84 Q N 1.596 121.475 119.800 0.132 0.000 2.306 84 Q HA 0.411 4.751 4.340 -0.000 0.000 0.269 84 Q C -1.163 174.932 176.000 0.157 0.000 1.053 84 Q CA -0.966 54.866 55.803 0.048 0.000 0.879 84 Q CB 1.865 30.588 28.738 -0.024 0.000 1.344 84 Q HN 0.662 nan 8.270 nan 0.000 0.464 85 K N 1.711 122.164 120.400 0.090 0.000 2.205 85 K HA 0.296 4.616 4.320 -0.000 0.000 0.279 85 K C -1.138 175.506 176.600 0.073 0.000 1.027 85 K CA -0.179 56.169 56.287 0.102 0.000 0.932 85 K CB 0.781 33.320 32.500 0.066 0.000 1.032 85 K HN 0.600 nan 8.250 nan 0.000 0.466 86 K N 2.664 123.111 120.400 0.080 0.000 2.422 86 K HA 0.197 4.517 4.320 -0.000 0.000 0.251 86 K C -1.349 175.290 176.600 0.065 0.000 0.933 86 K CA -0.680 55.649 56.287 0.070 0.000 0.798 86 K CB 1.606 34.154 32.500 0.080 0.000 1.238 86 K HN 0.562 nan 8.250 nan 0.000 0.428 87 E N 3.813 124.043 120.200 0.051 0.000 2.222 87 E HA 0.418 4.768 4.350 -0.000 0.000 0.267 87 E C -1.234 175.359 176.600 -0.012 0.000 0.884 87 E CA -0.793 55.603 56.400 -0.007 0.000 0.764 87 E CB 1.831 31.536 29.700 0.008 0.000 1.169 87 E HN 0.516 nan 8.360 nan 0.000 0.413 88 V N 0.236 120.140 119.914 -0.016 0.000 3.158 88 V HA 0.739 4.859 4.120 -0.000 0.000 0.311 88 V C -0.354 175.740 176.094 -0.001 0.000 1.181 88 V CA -0.614 61.696 62.300 0.016 0.000 1.054 88 V CB 1.409 33.271 31.823 0.065 0.000 1.085 88 V HN 0.756 nan 8.190 nan 0.000 0.446 89 T N -1.514 113.042 114.554 0.004 0.000 2.812 89 T HA 0.560 4.910 4.350 -0.000 0.000 0.282 89 T C 0.029 174.727 174.700 -0.003 0.000 0.990 89 T CA -0.192 61.907 62.100 -0.002 0.000 0.960 89 T CB 1.171 70.035 68.868 -0.007 0.000 0.948 89 T HN 0.969 nan 8.240 nan 0.000 0.438 90 T N 4.893 119.443 114.554 -0.006 0.000 2.680 90 T HA 0.253 4.603 4.350 -0.000 0.000 0.314 90 T C -1.259 173.430 174.700 -0.019 0.000 1.045 90 T CA -0.922 61.163 62.100 -0.025 0.000 1.025 90 T CB 0.332 69.185 68.868 -0.024 0.000 1.000 90 T HN 0.518 nan 8.240 nan 0.000 0.535 91 P HA 0.160 nan 4.420 nan 0.000 0.236 91 P C 1.049 178.342 177.300 -0.012 0.000 1.177 91 P CA 0.493 63.583 63.100 -0.017 0.000 0.773 91 P CB 0.083 31.771 31.700 -0.021 0.000 0.878 92 L N -0.792 120.424 121.223 -0.012 0.000 2.599 92 L HA 0.085 4.425 4.340 -0.000 0.000 0.230 92 L C 0.354 177.223 176.870 -0.002 0.000 1.141 92 L CA 0.639 55.475 54.840 -0.007 0.000 0.877 92 L CB -0.739 41.316 42.059 -0.006 0.000 1.009 92 L HN -0.059 nan 8.230 nan 0.000 0.447 93 D N 0.193 120.591 120.400 -0.003 0.000 2.746 93 D HA -0.149 4.491 4.640 -0.000 0.000 0.236 93 D C -0.264 176.038 176.300 0.004 0.000 1.129 93 D CA 0.990 54.990 54.000 -0.000 0.000 0.691 93 D CB -0.739 40.061 40.800 0.001 0.000 1.077 93 D HN 0.196 nan 8.370 nan 0.000 0.432 94 V N -1.753 118.164 119.914 0.005 0.000 3.074 94 V HA 0.721 4.841 4.120 -0.000 0.000 0.314 94 V C -0.167 175.930 176.094 0.004 0.000 1.117 94 V CA -0.374 61.933 62.300 0.012 0.000 1.014 94 V CB 2.532 34.369 31.823 0.023 0.000 1.057 94 V HN 0.020 nan 8.190 nan 0.000 0.438 95 S N 2.749 118.442 115.700 -0.012 0.000 2.480 95 S HA 0.599 5.069 4.470 -0.000 0.000 0.286 95 S C -1.260 173.252 174.600 -0.145 0.000 1.180 95 S CA -0.133 58.011 58.200 -0.094 0.000 1.075 95 S CB 0.784 63.891 63.200 -0.155 0.000 0.996 95 S HN 0.810 nan 8.310 nan 0.000 0.487 96 Y N 2.765 122.877 120.300 -0.313 0.000 2.393 96 Y HA 0.462 5.012 4.550 -0.000 0.000 0.341 96 Y C -0.685 174.971 175.900 -0.406 0.000 0.988 96 Y CA -0.817 57.122 58.100 -0.267 0.000 1.078 96 Y CB 0.919 39.313 38.460 -0.111 0.000 1.203 96 Y HN 0.720 nan 8.280 nan 0.000 0.453 97 H N 3.967 122.597 119.070 -0.734 0.000 2.541 97 H HA 0.620 5.176 4.556 -0.000 0.000 0.316 97 H C 0.213 175.185 175.328 -0.592 0.000 1.043 97 H CA 0.098 55.857 56.048 -0.481 0.000 1.232 97 H CB 1.292 30.870 29.762 -0.306 0.000 1.406 97 H HN 0.902 nan 8.280 nan 0.000 0.469 98 G N 1.402 110.121 108.800 -0.136 0.000 3.107 98 G HA2 0.598 4.558 3.960 -0.000 0.000 0.233 98 G HA3 0.598 4.558 3.960 -0.000 0.000 0.233 98 G C -0.902 174.026 174.900 0.047 0.000 1.168 98 G CA -0.111 44.974 45.100 -0.024 0.000 0.801 98 G HN 0.683 nan 8.290 nan 0.000 0.605 99 V N -2.471 117.485 119.914 0.070 0.000 3.206 99 V HA 0.926 5.046 4.120 -0.000 0.000 0.305 99 V C -0.613 175.543 176.094 0.104 0.000 1.257 99 V CA -0.006 62.337 62.300 0.073 0.000 1.057 99 V CB 1.348 33.143 31.823 -0.046 0.000 1.075 99 V HN 1.724 nan 8.190 nan 0.000 0.443 100 S N 1.075 116.844 115.700 0.116 0.000 2.569 100 S HA 0.845 5.315 4.470 -0.000 0.000 0.280 100 S C -1.558 173.123 174.600 0.136 0.000 1.111 100 S CA -0.505 57.803 58.200 0.179 0.000 0.887 100 S CB 1.818 65.117 63.200 0.165 0.000 1.095 100 S HN 0.839 nan 8.310 nan 0.000 0.476 101 F N 3.280 123.305 119.950 0.125 0.000 2.427 101 F HA 0.445 4.972 4.527 -0.000 0.000 0.346 101 F C 0.494 176.312 175.800 0.031 0.000 1.120 101 F CA -0.644 57.374 58.000 0.030 0.000 1.033 101 F CB 1.457 40.422 39.000 -0.060 0.000 1.126 101 F HN 0.777 nan 8.300 nan 0.000 0.462 102 Y N -0.838 119.522 120.300 0.101 0.000 2.430 102 Y HA 0.413 4.963 4.550 -0.000 0.000 0.248 102 Y C 0.655 176.597 175.900 0.069 0.000 1.108 102 Y CA -0.750 57.393 58.100 0.070 0.000 1.264 102 Y CB -0.824 37.657 38.460 0.034 0.000 1.172 102 Y HN 0.223 nan 8.280 nan 0.000 0.520 103 S N 2.496 117.973 115.700 -0.373 0.000 2.563 103 S HA 0.112 4.582 4.470 -0.000 0.000 0.284 103 S C -0.052 174.566 174.600 0.029 0.000 1.331 103 S CA -0.497 57.608 58.200 -0.158 0.000 1.047 103 S CB 0.381 63.320 63.200 -0.435 0.000 0.859 103 S HN 0.160 nan 8.310 nan 0.000 0.514 104 K N 2.619 123.104 120.400 0.141 0.000 2.201 104 K HA 0.547 4.867 4.320 -0.000 0.000 0.278 104 K C 0.258 176.951 176.600 0.154 0.000 1.027 104 K CA -0.361 56.000 56.287 0.124 0.000 0.909 104 K CB 0.513 33.088 32.500 0.124 0.000 1.062 104 K HN 0.728 nan 8.250 nan 0.000 0.465 105 I N -1.260 119.371 120.570 0.103 0.000 3.466 105 I HA 0.757 4.927 4.170 -0.000 0.000 0.311 105 I C -0.908 175.256 176.117 0.078 0.000 1.155 105 I CA -0.942 60.432 61.300 0.123 0.000 0.959 105 I CB 2.414 40.466 38.000 0.086 0.000 1.332 105 I HN 0.732 nan 8.210 nan 0.000 0.483 106 C N 0.154 119.497 119.300 0.072 0.000 3.275 106 C HA 0.875 5.335 4.460 -0.000 0.000 0.340 106 C C -0.186 174.828 174.990 0.040 0.000 1.366 106 C CA -0.008 59.036 59.018 0.043 0.000 1.227 106 C CB 0.778 28.539 27.740 0.035 0.000 1.512 106 C HN 1.300 nan 8.230 nan 0.000 0.461 107 G N 0.360 109.176 108.800 0.026 0.000 2.452 107 G HA2 0.694 4.654 3.960 -0.000 0.000 0.324 107 G HA3 0.694 4.654 3.960 -0.000 0.000 0.324 107 G C -1.476 173.432 174.900 0.014 0.000 1.214 107 G CA -0.575 44.539 45.100 0.023 0.000 0.947 107 G HN 1.291 nan 8.290 nan 0.000 0.478 108 V N 1.421 121.340 119.914 0.009 0.000 2.531 108 V HA 0.650 4.770 4.120 -0.000 0.000 0.301 108 V C 0.144 176.238 176.094 0.000 0.000 1.034 108 V CA -0.777 61.518 62.300 -0.007 0.000 0.865 108 V CB 1.719 33.522 31.823 -0.034 0.000 0.995 108 V HN 1.032 nan 8.190 nan 0.000 0.424 109 S N 5.717 121.421 115.700 0.007 0.000 2.537 109 S HA 0.718 5.188 4.470 -0.000 0.000 0.301 109 S C -0.659 173.950 174.600 0.014 0.000 1.092 109 S CA -0.734 57.479 58.200 0.022 0.000 1.048 109 S CB 1.515 64.742 63.200 0.045 0.000 1.053 109 S HN 0.518 nan 8.310 nan 0.000 0.501 110 I N 3.316 123.896 120.570 0.018 0.000 2.297 110 I HA 0.220 4.389 4.170 -0.000 0.000 0.291 110 I C -0.294 175.851 176.117 0.046 0.000 1.033 110 I CA -0.905 60.402 61.300 0.011 0.000 1.253 110 I CB 1.357 39.352 38.000 -0.008 0.000 1.396 110 I HN 0.457 nan 8.210 nan 0.000 0.476 111 V N 7.893 127.838 119.914 0.052 0.000 2.655 111 V HA 0.031 4.151 4.120 -0.000 0.000 0.300 111 V C 1.491 177.620 176.094 0.059 0.000 1.044 111 V CA 0.158 62.495 62.300 0.061 0.000 1.095 111 V CB 0.945 32.809 31.823 0.068 0.000 0.952 111 V HN 0.858 nan 8.190 nan 0.000 0.485 112 R N 4.543 125.089 120.500 0.076 0.000 2.287 112 R HA 0.192 4.532 4.340 -0.000 0.000 0.197 112 R C 1.857 178.310 176.300 0.254 0.000 0.900 112 R CA 0.865 57.012 56.100 0.079 0.000 1.052 112 R CB -0.086 30.166 30.300 -0.079 0.000 1.117 112 R HN 0.661 nan 8.270 nan 0.000 0.568 113 A N 1.419 124.412 122.820 0.289 0.000 1.986 113 A HA -0.101 4.219 4.320 -0.000 0.000 0.220 113 A C 2.270 179.979 177.584 0.207 0.000 1.171 113 A CA 1.840 54.092 52.037 0.359 0.000 0.640 113 A CB -1.127 18.065 19.000 0.321 0.000 0.811 113 A HN 0.587 nan 8.150 nan 0.000 0.451 114 G N -0.778 108.102 108.800 0.134 0.000 2.448 114 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.218 114 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.218 114 G C 1.305 176.256 174.900 0.085 0.000 1.135 114 G CA 0.771 45.913 45.100 0.068 0.000 0.784 114 G HN 0.679 nan 8.290 nan 0.000 0.543 115 E N 1.117 121.414 120.200 0.161 0.000 2.171 115 E HA -0.178 4.172 4.350 -0.000 0.000 0.197 115 E C 2.753 179.457 176.600 0.175 0.000 0.997 115 E CA 1.325 57.839 56.400 0.190 0.000 0.810 115 E CB -0.136 29.700 29.700 0.226 0.000 0.738 115 E HN 0.601 nan 8.360 nan 0.000 0.467 116 S N 0.242 115.991 115.700 0.082 0.000 2.500 116 S HA -0.108 4.362 4.470 -0.000 0.000 0.239 116 S C 1.809 176.302 174.600 -0.178 0.000 0.989 116 S CA 0.853 58.878 58.200 -0.291 0.000 0.951 116 S CB -0.151 62.444 63.200 -1.007 0.000 0.759 116 S HN 0.205 nan 8.310 nan 0.000 0.523 117 M N 0.803 120.358 119.600 -0.075 0.000 2.510 117 M HA 0.153 4.633 4.480 -0.000 0.000 0.256 117 M C 1.959 178.252 176.300 -0.012 0.000 1.132 117 M CA 0.419 55.686 55.300 -0.054 0.000 1.105 117 M CB -0.162 32.404 32.600 -0.057 0.000 1.375 117 M HN 0.307 nan 8.290 nan 0.000 0.477 118 E N 0.867 121.078 120.200 0.019 0.000 2.065 118 E HA -0.198 4.152 4.350 -0.000 0.000 0.201 118 E C 2.015 178.632 176.600 0.028 0.000 1.016 118 E CA 1.971 58.391 56.400 0.032 0.000 0.818 118 E CB -0.312 29.424 29.700 0.059 0.000 0.749 118 E HN 0.506 nan 8.360 nan 0.000 0.453 119 S N 0.920 116.645 115.700 0.042 0.000 2.359 119 S HA -0.208 4.262 4.470 -0.000 0.000 0.222 119 S C 2.282 176.890 174.600 0.013 0.000 1.038 119 S CA 1.209 59.434 58.200 0.041 0.000 1.051 119 S CB -1.236 62.005 63.200 0.069 0.000 0.944 119 S HN 0.474 nan 8.310 nan 0.000 0.433 120 G N 1.870 110.669 108.800 -0.002 0.000 2.469 120 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.219 120 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.219 120 G C 1.402 176.286 174.900 -0.026 0.000 1.150 120 G CA 1.140 46.226 45.100 -0.023 0.000 0.763 120 G HN 0.409 nan 8.290 nan 0.000 0.561 121 L N 0.243 121.454 121.223 -0.019 0.000 2.093 121 L HA 0.111 4.451 4.340 -0.000 0.000 0.208 121 L C 2.758 179.618 176.870 -0.016 0.000 1.085 121 L CA 1.488 56.316 54.840 -0.021 0.000 0.755 121 L CB -0.281 41.771 42.059 -0.011 0.000 0.904 121 L HN 0.055 nan 8.230 nan 0.000 0.435 122 R N -0.782 119.716 120.500 -0.004 0.000 2.153 122 R HA 0.064 4.404 4.340 -0.000 0.000 0.218 122 R C 2.089 178.386 176.300 -0.006 0.000 1.072 122 R CA 0.934 57.034 56.100 0.000 0.000 0.990 122 R CB -0.418 29.890 30.300 0.014 0.000 0.889 122 R HN 0.489 nan 8.270 nan 0.000 0.452 123 A N 0.777 123.590 122.820 -0.010 0.000 2.015 123 A HA -0.105 4.215 4.320 -0.000 0.000 0.219 123 A C 2.132 179.701 177.584 -0.026 0.000 1.163 123 A CA 1.654 53.681 52.037 -0.016 0.000 0.646 123 A CB -0.216 18.772 19.000 -0.020 0.000 0.806 123 A HN 0.251 nan 8.150 nan 0.000 0.448 124 V N -5.126 114.767 119.914 -0.035 0.000 3.263 124 V HA 0.176 4.296 4.120 -0.000 0.000 0.248 124 V C 0.702 176.766 176.094 -0.049 0.000 1.145 124 V CA 0.367 62.638 62.300 -0.048 0.000 1.107 124 V CB -0.410 31.375 31.823 -0.065 0.000 0.797 124 V HN 0.355 nan 8.190 nan 0.000 0.467 125 C N 2.905 122.181 119.300 -0.041 0.000 2.248 125 C HA 0.589 5.049 4.460 -0.000 0.000 0.320 125 C C 0.632 175.612 174.990 -0.017 0.000 1.065 125 C CA -1.072 57.925 59.018 -0.035 0.000 1.558 125 C CB -1.276 26.440 27.740 -0.040 0.000 1.787 125 C HN 0.507 nan 8.230 nan 0.000 0.426 126 R N 1.291 121.784 120.500 -0.013 0.000 2.485 126 R HA 0.298 4.638 4.340 -0.000 0.000 0.304 126 R C 1.508 177.809 176.300 0.003 0.000 0.934 126 R CA 1.620 57.718 56.100 -0.003 0.000 1.102 126 R CB -0.035 30.264 30.300 -0.002 0.000 0.906 126 R HN 1.050 nan 8.270 nan 0.000 0.407 127 G N 1.985 110.789 108.800 0.007 0.000 2.203 127 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.263 127 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.263 127 G C 0.274 175.182 174.900 0.013 0.000 1.012 127 G CA 0.269 45.376 45.100 0.012 0.000 0.749 127 G HN 0.578 nan 8.290 nan 0.000 0.512 128 V N 0.568 120.487 119.914 0.010 0.000 2.694 128 V HA 0.263 4.383 4.120 -0.000 0.000 0.306 128 V C 1.361 177.465 176.094 0.017 0.000 1.054 128 V CA 0.000 62.307 62.300 0.011 0.000 1.161 128 V CB 0.217 32.042 31.823 0.005 0.000 0.916 128 V HN 0.512 nan 8.190 nan 0.000 0.490 129 R N 5.517 126.029 120.500 0.020 0.000 2.590 129 R HA 0.398 4.738 4.340 -0.000 0.000 0.274 129 R C -0.697 175.614 176.300 0.019 0.000 1.061 129 R CA -0.012 56.100 56.100 0.020 0.000 1.081 129 R CB 0.479 30.791 30.300 0.020 0.000 0.984 129 R HN 0.640 nan 8.270 nan 0.000 0.448 130 I N 0.958 121.540 120.570 0.019 0.000 2.478 130 I HA 0.286 4.456 4.170 -0.000 0.000 0.287 130 I C 0.315 176.440 176.117 0.013 0.000 1.042 130 I CA -0.206 61.105 61.300 0.019 0.000 1.067 130 I CB 2.206 40.222 38.000 0.028 0.000 1.233 130 I HN 0.681 nan 8.210 nan 0.000 0.431 131 G N 4.999 113.800 108.800 0.002 0.000 2.434 131 G HA2 0.701 4.661 3.960 -0.000 0.000 0.330 131 G HA3 0.701 4.661 3.960 -0.000 0.000 0.330 131 G C -0.993 173.901 174.900 -0.011 0.000 1.155 131 G CA -0.521 44.568 45.100 -0.017 0.000 0.917 131 G HN 0.469 nan 8.290 nan 0.000 0.493 132 K N 0.272 120.655 120.400 -0.027 0.000 2.468 132 K HA 0.513 4.833 4.320 -0.000 0.000 0.252 132 K C -1.289 175.271 176.600 -0.067 0.000 0.932 132 K CA -0.538 55.748 56.287 -0.002 0.000 0.794 132 K CB 2.717 35.263 32.500 0.077 0.000 1.241 132 K HN 0.332 nan 8.250 nan 0.000 0.428 133 I N 3.360 123.908 120.570 -0.037 0.000 2.499 133 I HA 0.219 4.389 4.170 -0.000 0.000 0.288 133 I C -1.300 174.823 176.117 0.010 0.000 1.048 133 I CA -1.061 60.199 61.300 -0.067 0.000 1.062 133 I CB 1.732 39.682 38.000 -0.082 0.000 1.238 133 I HN 0.279 nan 8.210 nan 0.000 0.426 134 L N 8.507 129.763 121.223 0.055 0.000 2.262 134 L HA 0.583 4.923 4.340 -0.000 0.000 0.288 134 L C -0.784 176.112 176.870 0.045 0.000 1.035 134 L CA -0.038 54.863 54.840 0.102 0.000 0.820 134 L CB 0.581 42.780 42.059 0.234 0.000 1.204 134 L HN 0.384 nan 8.230 nan 0.000 0.424 135 I N 4.205 124.785 120.570 0.017 0.000 2.433 135 I HA 0.424 4.594 4.170 -0.000 0.000 0.292 135 I C -0.636 175.480 176.117 -0.002 0.000 1.001 135 I CA -0.640 60.658 61.300 -0.004 0.000 1.119 135 I CB 2.010 39.992 38.000 -0.030 0.000 1.289 135 I HN 0.537 nan 8.210 nan 0.000 0.438 136 Q N 4.765 124.561 119.800 -0.005 0.000 2.310 136 Q HA 0.432 4.772 4.340 -0.000 0.000 0.270 136 Q C -0.804 175.184 176.000 -0.020 0.000 1.025 136 Q CA -0.830 54.968 55.803 -0.007 0.000 0.772 136 Q CB 1.389 30.127 28.738 0.001 0.000 1.253 136 Q HN 0.336 nan 8.270 nan 0.000 0.450 137 R N 2.566 123.048 120.500 -0.029 0.000 2.449 137 R HA 0.063 4.403 4.340 -0.000 0.000 0.296 137 R C -0.444 175.838 176.300 -0.030 0.000 1.047 137 R CA 0.202 56.276 56.100 -0.043 0.000 1.018 137 R CB 0.290 30.553 30.300 -0.061 0.000 0.962 137 R HN 0.737 nan 8.270 nan 0.000 0.428 138 D N 2.853 123.236 120.400 -0.029 0.000 2.449 138 D HA -0.097 4.543 4.640 -0.000 0.000 0.236 138 D C -0.086 176.205 176.300 -0.015 0.000 1.149 138 D CA 0.273 54.261 54.000 -0.019 0.000 0.878 138 D CB 0.883 41.672 40.800 -0.018 0.000 1.198 138 D HN 0.612 nan 8.370 nan 0.000 0.446 139 E N 1.481 121.677 120.200 -0.007 0.000 2.047 139 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 139 E C 1.897 178.497 176.600 0.001 0.000 0.987 139 E CA 1.217 57.617 56.400 -0.000 0.000 0.799 139 E CB -0.083 29.619 29.700 0.003 0.000 0.752 139 E HN 0.496 nan 8.360 nan 0.000 0.449 140 T N 0.658 115.212 114.554 -0.001 0.000 2.588 140 T HA -0.156 4.194 4.350 -0.000 0.000 0.261 140 T C 1.904 176.603 174.700 -0.000 0.000 1.069 140 T CA 2.194 64.295 62.100 0.001 0.000 1.172 140 T CB -0.455 68.412 68.868 -0.001 0.000 0.863 140 T HN 0.416 nan 8.240 nan 0.000 0.408 141 T N -0.263 114.287 114.554 -0.007 0.000 3.306 141 T HA 0.562 4.912 4.350 -0.000 0.000 0.187 141 T C 1.108 175.796 174.700 -0.021 0.000 0.759 141 T CA 0.565 62.658 62.100 -0.012 0.000 2.541 141 T CB -0.221 68.637 68.868 -0.017 0.000 1.975 141 T HN 0.465 nan 8.240 nan 0.000 0.370 142 A N 0.419 123.218 122.820 -0.035 0.000 2.355 142 A HA 0.271 4.591 4.320 -0.000 0.000 0.222 142 A C 0.086 177.632 177.584 -0.063 0.000 2.875 142 A CA 0.146 52.151 52.037 -0.053 0.000 1.652 142 A CB -1.517 17.436 19.000 -0.078 0.000 0.208 142 A HN 0.829 nan 8.150 nan 0.000 0.616 143 E N 1.972 122.144 120.200 -0.047 0.000 2.413 143 E HA 0.327 4.677 4.350 -0.000 0.000 0.263 143 E C -2.414 174.159 176.600 -0.045 0.000 1.015 143 E CA -1.043 55.330 56.400 -0.045 0.000 0.916 143 E CB 0.695 30.375 29.700 -0.032 0.000 0.947 143 E HN 0.245 nan 8.360 nan 0.000 0.440 144 P HA 0.180 nan 4.420 nan 0.000 0.286 144 P C -1.232 176.046 177.300 -0.036 0.000 1.269 144 P CA -0.216 62.856 63.100 -0.047 0.000 0.787 144 P CB 0.886 32.552 31.700 -0.057 0.000 0.920 145 K N 2.330 122.713 120.400 -0.028 0.000 2.270 145 K HA 0.398 4.718 4.320 -0.000 0.000 0.255 145 K C -0.340 176.251 176.600 -0.016 0.000 0.936 145 K CA -1.081 55.194 56.287 -0.021 0.000 0.809 145 K CB 2.030 34.521 32.500 -0.014 0.000 1.131 145 K HN 0.443 nan 8.250 nan 0.000 0.427 146 L N 5.507 126.718 121.223 -0.019 0.000 2.385 146 L HA 0.043 4.383 4.340 -0.000 0.000 0.281 146 L C 0.219 177.091 176.870 0.004 0.000 1.106 146 L CA -0.000 54.828 54.840 -0.019 0.000 0.856 146 L CB 0.314 42.352 42.059 -0.035 0.000 1.186 146 L HN 0.693 nan 8.230 nan 0.000 0.453 147 I N 6.448 127.037 120.570 0.031 0.000 2.731 147 I HA 0.102 4.272 4.170 -0.000 0.000 0.260 147 I C 0.221 176.425 176.117 0.145 0.000 1.138 147 I CA 0.660 62.001 61.300 0.070 0.000 1.461 147 I CB -0.703 37.344 38.000 0.079 0.000 1.128 147 I HN 0.642 nan 8.210 nan 0.000 0.438 148 Y N 1.146 121.433 120.300 -0.023 0.000 2.592 148 Y HA 0.531 5.081 4.550 -0.000 0.000 0.334 148 Y C -1.737 174.149 175.900 -0.023 0.000 1.136 148 Y CA -1.466 56.621 58.100 -0.021 0.000 1.042 148 Y CB 1.243 39.692 38.460 -0.020 0.000 1.325 148 Y HN 0.230 nan 8.280 nan 0.000 0.457 149 E N 3.164 122.678 120.200 -1.143 0.000 2.378 149 E HA 0.501 4.851 4.350 -0.000 0.000 0.283 149 E C -2.317 173.841 176.600 -0.736 0.000 0.979 149 E CA -1.094 54.794 56.400 -0.854 0.000 0.795 149 E CB 2.023 31.506 29.700 -0.362 0.000 1.221 149 E HN 0.407 nan 8.360 nan 0.000 0.428 150 K N 2.974 123.085 120.400 -0.481 0.000 2.637 150 K HA 0.464 4.784 4.320 -0.000 0.000 0.248 150 K C -1.200 175.322 176.600 -0.131 0.000 0.971 150 K CA -0.415 55.734 56.287 -0.229 0.000 0.858 150 K CB 1.429 33.867 32.500 -0.104 0.000 1.170 150 K HN 0.638 nan 8.250 nan 0.000 0.443 151 L N 2.829 123.991 121.223 -0.102 0.000 2.323 151 L HA 0.563 4.903 4.340 -0.000 0.000 0.265 151 L C -2.136 174.709 176.870 -0.042 0.000 1.012 151 L CA -2.253 52.545 54.840 -0.069 0.000 0.820 151 L CB 1.648 43.660 42.059 -0.079 0.000 1.334 151 L HN 0.286 nan 8.230 nan 0.000 0.427 152 P HA 0.135 nan 4.420 nan 0.000 0.269 152 P C 0.137 177.426 177.300 -0.017 0.000 1.209 152 P CA -0.194 62.898 63.100 -0.013 0.000 0.776 152 P CB 0.956 32.655 31.700 -0.002 0.000 0.876 153 A N 2.889 125.702 122.820 -0.010 0.000 1.849 153 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 153 A C 1.399 178.976 177.584 -0.012 0.000 1.202 153 A CA 2.083 54.113 52.037 -0.012 0.000 0.629 153 A CB -1.287 17.709 19.000 -0.006 0.000 0.834 153 A HN 0.696 nan 8.150 nan 0.000 0.447 154 D N -0.064 120.333 120.400 -0.004 0.000 2.504 154 D HA 0.034 4.674 4.640 -0.000 0.000 0.243 154 D C 1.010 177.308 176.300 -0.003 0.000 1.203 154 D CA -0.131 53.868 54.000 -0.001 0.000 0.847 154 D CB -0.675 40.131 40.800 0.010 0.000 0.973 154 D HN 0.512 nan 8.370 nan 0.000 0.490 155 I N 0.803 121.366 120.570 -0.013 0.000 2.700 155 I HA -0.274 3.896 4.170 -0.000 0.000 0.261 155 I C 2.284 178.384 176.117 -0.029 0.000 1.219 155 I CA 0.809 62.099 61.300 -0.017 0.000 1.463 155 I CB 0.096 38.078 38.000 -0.031 0.000 1.092 155 I HN 0.028 nan 8.210 nan 0.000 0.452 156 R N 0.261 120.741 120.500 -0.033 0.000 2.152 156 R HA -0.134 4.206 4.340 -0.000 0.000 0.232 156 R C 1.507 177.777 176.300 -0.049 0.000 1.117 156 R CA 1.559 57.631 56.100 -0.046 0.000 0.981 156 R CB -0.678 29.598 30.300 -0.040 0.000 0.870 156 R HN 0.399 nan 8.270 nan 0.000 0.451 157 E N 0.263 120.449 120.200 -0.023 0.000 2.479 157 E HA 0.101 4.451 4.350 -0.000 0.000 0.193 157 E C -0.075 176.533 176.600 0.012 0.000 1.049 157 E CA -0.066 56.330 56.400 -0.008 0.000 0.870 157 E CB 0.377 30.089 29.700 0.019 0.000 0.944 157 E HN 0.255 nan 8.360 nan 0.000 0.492 158 R N -0.301 120.204 120.500 0.008 0.000 2.643 158 R HA 0.316 4.656 4.340 -0.000 0.000 0.272 158 R C -0.928 175.400 176.300 0.046 0.000 0.995 158 R CA -0.805 55.339 56.100 0.074 0.000 1.032 158 R CB 0.870 31.217 30.300 0.078 0.000 1.126 158 R HN -0.026 nan 8.270 nan 0.000 0.505 159 W N 0.722 122.020 121.300 -0.003 0.000 2.313 159 W HA 0.344 5.004 4.660 -0.000 0.000 0.328 159 W C -0.423 176.090 176.519 -0.009 0.000 1.197 159 W CA -0.196 57.147 57.345 -0.004 0.000 1.235 159 W CB 0.963 30.422 29.460 -0.001 0.000 1.158 159 W HN 0.086 nan 8.180 nan 0.000 0.578 160 V N 4.470 124.504 119.914 0.201 0.000 2.409 160 V HA 0.285 4.405 4.120 -0.000 0.000 0.291 160 V C -0.342 175.818 176.094 0.109 0.000 1.020 160 V CA -1.097 61.266 62.300 0.105 0.000 0.848 160 V CB 1.407 33.240 31.823 0.017 0.000 0.990 160 V HN 0.432 nan 8.190 nan 0.000 0.430 161 M N 5.594 125.245 119.600 0.085 0.000 2.206 161 M HA 0.429 4.909 4.480 -0.000 0.000 0.353 161 M C -0.774 175.564 176.300 0.063 0.000 1.242 161 M CA -0.492 54.855 55.300 0.078 0.000 1.179 161 M CB 0.784 33.415 32.600 0.052 0.000 1.374 161 M HN 0.607 nan 8.290 nan 0.000 0.427 162 L N 6.334 127.606 121.223 0.082 0.000 2.315 162 L HA 0.411 4.750 4.340 -0.000 0.000 0.283 162 L C -1.294 175.674 176.870 0.163 0.000 1.089 162 L CA 0.281 55.156 54.840 0.059 0.000 0.833 162 L CB 0.191 42.227 42.059 -0.038 0.000 1.170 162 L HN 0.577 nan 8.230 nan 0.000 0.442 163 L N 5.423 126.703 121.223 0.095 0.000 2.255 163 L HA 0.482 4.822 4.340 -0.000 0.000 0.289 163 L C -0.701 176.236 176.870 0.112 0.000 1.046 163 L CA -0.320 54.578 54.840 0.098 0.000 0.816 163 L CB 0.813 42.895 42.059 0.039 0.000 1.197 163 L HN 0.566 nan 8.230 nan 0.000 0.427 164 D N 4.628 125.131 120.400 0.171 0.000 2.333 164 D HA 0.192 4.832 4.640 -0.000 0.000 0.225 164 D C -1.892 174.414 176.300 0.009 0.000 1.345 164 D CA -1.143 52.938 54.000 0.134 0.000 0.971 164 D CB 2.323 43.247 40.800 0.207 0.000 1.451 164 D HN 0.040 nan 8.370 nan 0.000 0.561 165 P HA -0.154 nan 4.420 nan 0.000 0.217 165 P C 0.435 177.583 177.300 -0.253 0.000 1.158 165 P CA 1.419 64.279 63.100 -0.400 0.000 0.887 165 P CB 0.177 31.295 31.700 -0.969 0.000 0.792 166 M N -1.596 117.939 119.600 -0.108 0.000 2.436 166 M HA 0.317 4.797 4.480 -0.000 0.000 0.331 166 M C -0.579 175.755 176.300 0.057 0.000 1.135 166 M CA -0.623 54.667 55.300 -0.017 0.000 0.987 166 M CB 2.197 34.824 32.600 0.044 0.000 1.687 166 M HN -0.153 nan 8.290 nan 0.000 0.445 167 C N 2.856 122.189 119.300 0.055 0.000 2.816 167 C HA 0.688 5.148 4.460 -0.000 0.000 0.255 167 C C 1.134 176.161 174.990 0.062 0.000 1.141 167 C CA -0.209 58.866 59.018 0.096 0.000 1.554 167 C CB -0.955 26.870 27.740 0.142 0.000 1.778 167 C HN 1.033 nan 8.230 nan 0.000 0.429 168 A N 3.188 126.038 122.820 0.050 0.000 1.909 168 A HA 0.034 4.354 4.320 -0.000 0.000 0.215 168 A C 2.209 179.815 177.584 0.036 0.000 1.392 168 A CA 1.921 53.987 52.037 0.049 0.000 0.599 168 A CB -1.156 17.866 19.000 0.036 0.000 1.029 168 A HN 0.942 nan 8.150 nan 0.000 0.480 169 T N -4.115 110.441 114.554 0.004 0.000 3.043 169 T HA 0.371 4.721 4.350 -0.000 0.000 0.263 169 T C 1.110 175.792 174.700 -0.031 0.000 1.094 169 T CA 1.537 63.624 62.100 -0.022 0.000 1.127 169 T CB 0.090 68.903 68.868 -0.091 0.000 0.905 169 T HN 2.101 nan 8.240 nan 0.000 0.490 170 A N -0.042 122.761 122.820 -0.028 0.000 3.201 170 A HA -0.100 4.220 4.320 -0.000 0.000 0.260 170 A C 1.927 179.469 177.584 -0.070 0.000 1.222 170 A CA 1.441 53.454 52.037 -0.040 0.000 1.124 170 A CB -2.570 16.408 19.000 -0.037 0.000 1.155 170 A HN 1.058 nan 8.150 nan 0.000 0.924 171 G N 0.151 108.905 108.800 -0.075 0.000 2.553 171 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.218 171 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.218 171 G C 1.819 176.669 174.900 -0.085 0.000 1.195 171 G CA 2.128 47.177 45.100 -0.084 0.000 0.779 171 G HN 1.489 nan 8.290 nan 0.000 0.577 172 S N 0.055 115.702 115.700 -0.089 0.000 2.355 172 S HA -0.091 4.379 4.470 -0.000 0.000 0.222 172 S C 2.277 176.789 174.600 -0.146 0.000 1.031 172 S CA 1.054 59.196 58.200 -0.097 0.000 0.993 172 S CB -0.701 62.455 63.200 -0.074 0.000 0.859 172 S HN 0.170 nan 8.310 nan 0.000 0.453 173 V N 1.300 121.092 119.914 -0.203 0.000 2.407 173 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 173 V C 2.450 178.353 176.094 -0.318 0.000 1.055 173 V CA 1.695 63.772 62.300 -0.372 0.000 1.049 173 V CB -0.817 30.587 31.823 -0.699 0.000 0.662 173 V HN 0.716 nan 8.190 nan 0.000 0.455 174 C N -0.311 118.881 119.300 -0.181 0.000 2.429 174 C HA -0.081 4.379 4.460 -0.000 0.000 0.277 174 C C 2.662 177.612 174.990 -0.065 0.000 1.262 174 C CA 1.390 60.382 59.018 -0.044 0.000 1.733 174 C CB -0.851 26.919 27.740 0.050 0.000 2.010 174 C HN 0.546 nan 8.230 nan 0.000 0.483 175 K N 1.719 122.068 120.400 -0.085 0.000 2.057 175 K HA -0.002 4.318 4.320 -0.000 0.000 0.206 175 K C 2.094 178.622 176.600 -0.121 0.000 1.050 175 K CA 1.897 58.138 56.287 -0.076 0.000 0.935 175 K CB -0.875 31.583 32.500 -0.070 0.000 0.715 175 K HN 0.379 nan 8.250 nan 0.000 0.439 176 A N 0.831 123.553 122.820 -0.164 0.000 1.908 176 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 176 A C 2.343 179.790 177.584 -0.229 0.000 1.181 176 A CA 1.921 53.847 52.037 -0.185 0.000 0.627 176 A CB -0.727 18.144 19.000 -0.214 0.000 0.818 176 A HN 0.340 nan 8.150 nan 0.000 0.445 177 I N -0.742 119.633 120.570 -0.324 0.000 2.226 177 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 177 I C 2.533 178.430 176.117 -0.366 0.000 1.100 177 I CA 1.751 62.772 61.300 -0.465 0.000 1.374 177 I CB -0.398 37.087 38.000 -0.857 0.000 1.057 177 I HN 0.559 nan 8.210 nan 0.000 0.413 178 E N 0.969 121.035 120.200 -0.223 0.000 2.049 178 E HA -0.275 4.075 4.350 -0.000 0.000 0.198 178 E C 2.333 178.877 176.600 -0.093 0.000 1.007 178 E CA 2.170 58.523 56.400 -0.078 0.000 0.809 178 E CB -0.064 29.628 29.700 -0.013 0.000 0.749 178 E HN 0.353 nan 8.360 nan 0.000 0.450 179 V N 0.262 120.111 119.914 -0.107 0.000 2.427 179 V HA -0.190 3.930 4.120 -0.000 0.000 0.248 179 V C 2.137 178.167 176.094 -0.107 0.000 1.051 179 V CA 1.331 63.573 62.300 -0.096 0.000 1.048 179 V CB -0.339 31.431 31.823 -0.089 0.000 0.666 179 V HN 0.263 nan 8.190 nan 0.000 0.456 180 L N -0.431 120.709 121.223 -0.138 0.000 2.042 180 L HA -0.084 4.256 4.340 -0.000 0.000 0.210 180 L C 2.473 179.272 176.870 -0.118 0.000 1.076 180 L CA 1.866 56.627 54.840 -0.132 0.000 0.749 180 L CB -1.516 40.445 42.059 -0.163 0.000 0.893 180 L HN 0.330 nan 8.230 nan 0.000 0.432 181 L N -0.604 120.540 121.223 -0.132 0.000 2.012 181 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 181 L C 2.728 179.559 176.870 -0.066 0.000 1.073 181 L CA 1.528 56.310 54.840 -0.098 0.000 0.748 181 L CB -1.059 40.949 42.059 -0.084 0.000 0.891 181 L HN 0.310 nan 8.230 nan 0.000 0.431 182 R N -0.798 119.666 120.500 -0.060 0.000 2.127 182 R HA -0.162 4.178 4.340 -0.000 0.000 0.238 182 R C 1.640 177.911 176.300 -0.048 0.000 1.134 182 R CA 1.037 57.110 56.100 -0.046 0.000 0.975 182 R CB -0.062 30.211 30.300 -0.045 0.000 0.865 182 R HN 0.238 nan 8.270 nan 0.000 0.447 183 L N -0.725 120.463 121.223 -0.059 0.000 2.591 183 L HA 0.170 4.510 4.340 -0.000 0.000 0.228 183 L C 1.343 178.182 176.870 -0.052 0.000 1.133 183 L CA 1.379 56.186 54.840 -0.055 0.000 0.880 183 L CB -0.128 41.894 42.059 -0.062 0.000 1.033 183 L HN 0.501 nan 8.230 nan 0.000 0.450 184 G N -1.065 107.701 108.800 -0.057 0.000 2.163 184 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.213 184 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.213 184 G C 0.241 175.097 174.900 -0.074 0.000 0.991 184 G CA 0.047 45.114 45.100 -0.056 0.000 0.653 184 G HN 0.077 nan 8.290 nan 0.000 0.518 185 V N 2.166 122.027 119.914 -0.088 0.000 2.637 185 V HA 0.347 4.467 4.120 -0.000 0.000 0.296 185 V C 0.719 176.737 176.094 -0.126 0.000 1.046 185 V CA -0.504 61.728 62.300 -0.113 0.000 1.066 185 V CB 1.319 33.071 31.823 -0.118 0.000 0.968 185 V HN 0.243 nan 8.190 nan 0.000 0.483 186 K N 3.639 123.943 120.400 -0.160 0.000 2.322 186 K HA 0.132 4.452 4.320 -0.000 0.000 0.283 186 K C 1.150 177.653 176.600 -0.161 0.000 1.042 186 K CA -0.059 56.133 56.287 -0.157 0.000 0.958 186 K CB 1.057 33.435 32.500 -0.204 0.000 0.984 186 K HN 0.795 nan 8.250 nan 0.000 0.473 187 E N 2.841 122.979 120.200 -0.104 0.000 2.147 187 E HA -0.258 4.092 4.350 -0.000 0.000 0.199 187 E C 1.255 177.811 176.600 -0.072 0.000 1.005 187 E CA 1.640 57.993 56.400 -0.079 0.000 0.810 187 E CB 0.332 30.036 29.700 0.007 0.000 0.736 187 E HN 0.621 nan 8.360 nan 0.000 0.460 188 E N 0.307 120.452 120.200 -0.092 0.000 2.418 188 E HA -0.171 4.179 4.350 -0.000 0.000 0.197 188 E C 1.119 177.584 176.600 -0.225 0.000 1.026 188 E CA 0.620 56.969 56.400 -0.086 0.000 0.862 188 E CB -0.071 29.592 29.700 -0.062 0.000 0.799 188 E HN 0.248 nan 8.360 nan 0.000 0.518 189 R N 0.701 120.964 120.500 -0.396 0.000 2.515 189 R HA 0.394 4.734 4.340 -0.000 0.000 0.294 189 R C -0.065 176.140 176.300 -0.158 0.000 1.021 189 R CA -0.115 55.585 56.100 -0.668 0.000 1.081 189 R CB 0.274 29.946 30.300 -1.048 0.000 1.263 189 R HN 0.128 nan 8.270 nan 0.000 0.557 190 I N 1.523 122.069 120.570 -0.040 0.000 2.362 190 I HA 0.314 4.484 4.170 -0.000 0.000 0.289 190 I C -0.295 175.889 176.117 0.111 0.000 0.994 190 I CA -0.630 60.680 61.300 0.018 0.000 1.158 190 I CB 1.836 39.792 38.000 -0.073 0.000 1.315 190 I HN -0.068 nan 8.210 nan 0.000 0.451 191 I N 6.681 127.346 120.570 0.158 0.000 2.354 191 I HA 0.219 4.389 4.170 -0.000 0.000 0.286 191 I C -0.613 175.625 176.117 0.203 0.000 1.007 191 I CA -0.566 60.844 61.300 0.183 0.000 1.167 191 I CB 1.066 39.171 38.000 0.176 0.000 1.320 191 I HN 0.395 nan 8.210 nan 0.000 0.458 192 F N 8.589 128.540 119.950 0.002 0.000 2.404 192 F HA 0.380 4.907 4.527 -0.000 0.000 0.359 192 F C -0.250 175.536 175.800 -0.024 0.000 1.134 192 F CA -0.963 57.015 58.000 -0.037 0.000 1.160 192 F CB 0.637 39.591 39.000 -0.077 0.000 1.186 192 F HN 0.035 nan 8.300 nan 0.000 0.526 193 V N 7.861 127.828 119.914 0.088 0.000 2.383 193 V HA 0.334 4.454 4.120 -0.000 0.000 0.275 193 V C 0.033 175.927 176.094 -0.333 0.000 1.036 193 V CA -0.613 61.602 62.300 -0.141 0.000 0.889 193 V CB 0.980 32.780 31.823 -0.038 0.000 0.985 193 V HN 0.813 nan 8.190 nan 0.000 0.459 194 N N 4.688 123.115 118.700 -0.454 0.000 2.525 194 N HA 0.469 5.209 4.740 -0.000 0.000 0.270 194 N C 0.076 175.416 175.510 -0.283 0.000 1.321 194 N CA -0.701 52.089 53.050 -0.434 0.000 0.797 194 N CB 2.384 40.433 38.487 -0.729 0.000 1.529 194 N HN 0.353 nan 8.380 nan 0.000 0.491 195 I N -0.161 120.259 120.570 -0.249 0.000 2.512 195 I HA 0.219 4.389 4.170 -0.000 0.000 0.247 195 I C 0.562 176.605 176.117 -0.124 0.000 1.094 195 I CA 0.353 61.543 61.300 -0.183 0.000 1.427 195 I CB 0.267 38.137 38.000 -0.216 0.000 1.149 195 I HN 0.311 nan 8.210 nan 0.000 0.438 196 L N 1.423 122.578 121.223 -0.114 0.000 2.381 196 L HA 0.703 5.043 4.340 -0.000 0.000 0.274 196 L C -0.986 175.861 176.870 -0.039 0.000 0.988 196 L CA -0.343 54.469 54.840 -0.046 0.000 0.824 196 L CB 1.835 43.899 42.059 0.008 0.000 1.263 196 L HN 0.079 nan 8.230 nan 0.000 0.410 197 A N 3.751 126.557 122.820 -0.024 0.000 2.430 197 A HA 0.954 5.274 4.320 -0.000 0.000 0.300 197 A C -1.114 176.485 177.584 0.026 0.000 1.124 197 A CA -0.403 51.630 52.037 -0.007 0.000 0.766 197 A CB 1.899 20.876 19.000 -0.037 0.000 1.328 197 A HN 0.795 nan 8.150 nan 0.000 0.424 198 A N 0.944 123.787 122.820 0.037 0.000 2.355 198 A HA 0.743 5.063 4.320 -0.000 0.000 0.317 198 A C -2.090 175.524 177.584 0.050 0.000 1.094 198 A CA -1.794 50.274 52.037 0.052 0.000 0.764 198 A CB 0.807 19.845 19.000 0.062 0.000 1.230 198 A HN 0.423 nan 8.150 nan 0.000 0.448 199 P HA -0.285 nan 4.420 nan 0.000 0.218 199 P C 1.164 178.510 177.300 0.076 0.000 1.154 199 P CA 1.905 65.059 63.100 0.091 0.000 0.872 199 P CB 0.138 31.902 31.700 0.107 0.000 0.790 200 Q N -1.216 118.625 119.800 0.068 0.000 2.046 200 Q HA -0.057 4.283 4.340 -0.000 0.000 0.200 200 Q C 2.540 178.556 176.000 0.027 0.000 0.975 200 Q CA 1.650 57.488 55.803 0.058 0.000 0.836 200 Q CB -1.324 27.452 28.738 0.064 0.000 0.896 200 Q HN 0.261 nan 8.270 nan 0.000 0.428 201 G N 1.287 110.100 108.800 0.022 0.000 2.422 201 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.218 201 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.218 201 G C 1.462 176.340 174.900 -0.037 0.000 1.140 201 G CA 0.520 45.623 45.100 0.004 0.000 0.775 201 G HN 0.209 nan 8.290 nan 0.000 0.545 202 I N 0.675 121.213 120.570 -0.054 0.000 2.208 202 I HA -0.179 3.991 4.170 -0.000 0.000 0.245 202 I C 2.774 178.728 176.117 -0.271 0.000 1.097 202 I CA 1.265 62.473 61.300 -0.154 0.000 1.363 202 I CB -0.240 37.652 38.000 -0.181 0.000 1.051 202 I HN 0.274 nan 8.210 nan 0.000 0.413 203 E N 0.422 120.510 120.200 -0.188 0.000 2.051 203 E HA -0.231 4.119 4.350 -0.000 0.000 0.192 203 E C 2.337 178.939 176.600 0.003 0.000 0.991 203 E CA 0.890 57.256 56.400 -0.057 0.000 0.799 203 E CB -0.236 29.548 29.700 0.140 0.000 0.748 203 E HN 0.384 nan 8.360 nan 0.000 0.449 204 R N 0.982 121.467 120.500 -0.024 0.000 2.075 204 R HA -0.095 4.245 4.340 -0.000 0.000 0.232 204 R C 2.482 178.733 176.300 -0.081 0.000 1.126 204 R CA 0.769 56.847 56.100 -0.035 0.000 0.963 204 R CB -0.706 29.573 30.300 -0.035 0.000 0.858 204 R HN 0.144 nan 8.270 nan 0.000 0.435 205 V N 0.482 120.313 119.914 -0.138 0.000 2.287 205 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 205 V C 1.792 177.718 176.094 -0.279 0.000 1.053 205 V CA 1.908 64.074 62.300 -0.224 0.000 1.027 205 V CB -0.405 31.238 31.823 -0.300 0.000 0.646 205 V HN 0.189 nan 8.190 nan 0.000 0.447 206 F N 1.005 120.934 119.950 -0.035 0.000 2.456 206 F HA 0.055 4.582 4.527 -0.000 0.000 0.298 206 F C 2.344 178.158 175.800 0.024 0.000 1.104 206 F CA 1.561 59.574 58.000 0.021 0.000 1.435 206 F CB -0.567 38.457 39.000 0.040 0.000 1.078 206 F HN 0.254 nan 8.300 nan 0.000 0.546 207 K N 0.981 121.457 120.400 0.126 0.000 2.097 207 K HA -0.161 4.159 4.320 -0.000 0.000 0.205 207 K C 1.423 177.971 176.600 -0.088 0.000 1.050 207 K CA 1.820 58.140 56.287 0.055 0.000 0.938 207 K CB -0.268 32.259 32.500 0.045 0.000 0.718 207 K HN 0.282 nan 8.250 nan 0.000 0.442 208 E N -0.453 119.595 120.200 -0.254 0.000 2.190 208 E HA -0.062 4.288 4.350 -0.000 0.000 0.191 208 E C -0.102 176.013 176.600 -0.810 0.000 0.978 208 E CA 0.643 56.669 56.400 -0.622 0.000 0.839 208 E CB 0.247 29.282 29.700 -1.108 0.000 0.787 208 E HN 0.416 nan 8.360 nan 0.000 0.473 209 Y N 0.182 120.470 120.300 -0.019 0.000 2.490 209 Y HA 0.230 4.780 4.550 -0.000 0.000 0.346 209 Y C -1.956 173.995 175.900 0.086 0.000 1.023 209 Y CA -2.212 55.884 58.100 -0.006 0.000 1.142 209 Y CB 0.793 39.209 38.460 -0.073 0.000 1.126 209 Y HN -0.028 nan 8.280 nan 0.000 0.647 210 P HA -0.218 nan 4.420 nan 0.000 0.218 210 P C 0.842 178.350 177.300 0.347 0.000 1.146 210 P CA 1.559 64.879 63.100 0.367 0.000 0.813 210 P CB 0.502 32.328 31.700 0.209 0.000 0.778 211 K N -0.079 120.465 120.400 0.241 0.000 2.439 211 K HA 0.032 4.352 4.320 -0.000 0.000 0.197 211 K C 1.243 177.966 176.600 0.204 0.000 1.041 211 K CA 0.096 56.495 56.287 0.187 0.000 0.970 211 K CB -0.290 32.276 32.500 0.110 0.000 0.773 211 K HN 0.164 nan 8.250 nan 0.000 0.479 212 V N -0.273 119.784 119.914 0.238 0.000 3.546 212 V HA 0.209 4.329 4.120 -0.000 0.000 0.296 212 V C -0.070 176.220 176.094 0.326 0.000 1.082 212 V CA -0.742 61.671 62.300 0.187 0.000 1.086 212 V CB 0.793 32.649 31.823 0.055 0.000 1.174 212 V HN 0.038 nan 8.190 nan 0.000 0.464 213 R N 1.560 122.222 120.500 0.270 0.000 2.670 213 R HA 0.745 5.085 4.340 -0.000 0.000 0.289 213 R C -0.593 175.877 176.300 0.283 0.000 0.965 213 R CA -0.486 55.793 56.100 0.300 0.000 0.899 213 R CB 1.880 32.318 30.300 0.231 0.000 1.173 213 R HN 0.968 nan 8.270 nan 0.000 0.456 214 M N 2.627 122.409 119.600 0.304 0.000 2.263 214 M HA 0.488 4.968 4.480 -0.000 0.000 0.295 214 M C -1.694 174.644 176.300 0.062 0.000 1.028 214 M CA -0.817 54.587 55.300 0.173 0.000 0.921 214 M CB 1.871 34.599 32.600 0.213 0.000 1.601 214 M HN 0.367 nan 8.290 nan 0.000 0.440 215 V N 3.531 123.413 119.914 -0.053 0.000 2.448 215 V HA 0.686 4.806 4.120 -0.000 0.000 0.295 215 V C -0.245 175.763 176.094 -0.144 0.000 1.025 215 V CA -0.377 61.888 62.300 -0.058 0.000 0.859 215 V CB 1.766 33.566 31.823 -0.037 0.000 0.988 215 V HN 0.941 nan 8.190 nan 0.000 0.431 216 T N 2.862 117.353 114.554 -0.106 0.000 2.901 216 T HA 0.691 5.041 4.350 -0.000 0.000 0.293 216 T C 0.716 175.367 174.700 -0.082 0.000 1.084 216 T CA 0.415 62.434 62.100 -0.135 0.000 1.008 216 T CB 2.096 70.881 68.868 -0.138 0.000 1.170 216 T HN 0.694 nan 8.240 nan 0.000 0.509 217 A N 1.528 124.297 122.820 -0.085 0.000 1.997 217 A HA 0.803 5.123 4.320 -0.000 0.000 0.212 217 A C 0.906 178.470 177.584 -0.033 0.000 1.178 217 A CA 0.800 52.805 52.037 -0.054 0.000 0.698 217 A CB -0.165 18.801 19.000 -0.057 0.000 0.842 217 A HN 1.394 nan 8.150 nan 0.000 0.458 218 A N -1.225 121.574 122.820 -0.036 0.000 2.577 218 A HA 0.565 4.885 4.320 -0.000 0.000 0.297 218 A C -1.432 176.150 177.584 -0.003 0.000 1.060 218 A CA -0.325 51.705 52.037 -0.011 0.000 0.697 218 A CB 0.951 19.951 19.000 -0.000 0.000 1.281 218 A HN 0.456 nan 8.150 nan 0.000 0.402 219 V N 2.506 122.429 119.914 0.015 0.000 2.448 219 V HA 0.465 4.585 4.120 -0.000 0.000 0.295 219 V C -0.623 175.493 176.094 0.037 0.000 1.025 219 V CA -0.483 61.834 62.300 0.028 0.000 0.859 219 V CB 1.559 33.408 31.823 0.042 0.000 0.988 219 V HN 0.941 nan 8.190 nan 0.000 0.431 220 D N 2.044 122.470 120.400 0.044 0.000 2.487 220 D HA 0.448 5.088 4.640 -0.000 0.000 0.262 220 D C 0.929 177.261 176.300 0.053 0.000 1.130 220 D CA -0.640 53.389 54.000 0.049 0.000 1.038 220 D CB 1.344 42.179 40.800 0.058 0.000 1.142 220 D HN 0.220 nan 8.370 nan 0.000 0.575 221 I N -0.013 120.588 120.570 0.051 0.000 2.130 221 I HA -0.053 4.117 4.170 -0.000 0.000 0.234 221 I C 0.904 177.054 176.117 0.055 0.000 1.067 221 I CA 1.141 62.471 61.300 0.050 0.000 1.339 221 I CB -0.183 37.842 38.000 0.042 0.000 1.073 221 I HN 0.544 nan 8.210 nan 0.000 0.405 222 C N -0.536 118.798 119.300 0.056 0.000 3.028 222 C HA 0.731 5.190 4.460 -0.000 0.000 0.338 222 C C -0.287 174.745 174.990 0.070 0.000 1.366 222 C CA -1.279 57.774 59.018 0.059 0.000 1.610 222 C CB 1.317 29.086 27.740 0.048 0.000 2.063 222 C HN 0.251 nan 8.230 nan 0.000 0.463 223 L N 2.939 124.205 121.223 0.071 0.000 2.346 223 L HA 0.559 4.899 4.340 -0.000 0.000 0.276 223 L C -0.110 176.792 176.870 0.055 0.000 1.006 223 L CA -0.031 54.861 54.840 0.085 0.000 0.817 223 L CB 1.312 43.431 42.059 0.101 0.000 1.272 223 L HN 1.028 nan 8.230 nan 0.000 0.421 224 N N 0.641 119.374 118.700 0.056 0.000 2.447 224 N HA 0.107 4.847 4.740 -0.000 0.000 0.271 224 N C 0.795 176.189 175.510 -0.194 0.000 1.226 224 N CA 0.238 53.280 53.050 -0.013 0.000 0.980 224 N CB 0.730 39.245 38.487 0.047 0.000 1.206 224 N HN 0.547 nan 8.380 nan 0.000 0.558 225 S N -0.002 115.571 115.700 -0.212 0.000 2.469 225 S HA -0.102 4.368 4.470 -0.000 0.000 0.238 225 S C 1.399 175.575 174.600 -0.707 0.000 0.998 225 S CA 0.708 58.666 58.200 -0.404 0.000 0.957 225 S CB -0.258 62.816 63.200 -0.210 0.000 0.764 225 S HN 0.667 nan 8.310 nan 0.000 0.514 226 R N -0.392 119.874 120.500 -0.390 0.000 2.359 226 R HA 0.267 4.607 4.340 -0.000 0.000 0.231 226 R C -0.762 175.442 176.300 -0.159 0.000 0.913 226 R CA -0.109 55.855 56.100 -0.228 0.000 1.075 226 R CB -0.301 30.082 30.300 0.139 0.000 1.087 226 R HN 0.538 nan 8.270 nan 0.000 0.515 227 Y N -2.889 117.403 120.300 -0.015 0.000 3.125 227 Y HA -0.311 4.238 4.550 -0.000 0.000 0.200 227 Y C -1.089 174.709 175.900 -0.171 0.000 1.373 227 Y CA -0.110 57.948 58.100 -0.071 0.000 1.180 227 Y CB -2.874 35.531 38.460 -0.091 0.000 1.381 227 Y HN -0.002 nan 8.280 nan 0.000 0.501 228 Y N 0.277 120.645 120.300 0.114 0.000 2.364 228 Y HA 0.641 5.191 4.550 -0.000 0.000 0.340 228 Y C 0.620 176.567 175.900 0.079 0.000 0.975 228 Y CA -1.970 56.189 58.100 0.098 0.000 1.089 228 Y CB 0.942 39.444 38.460 0.069 0.000 1.192 228 Y HN 0.132 nan 8.280 nan 0.000 0.454 229 I N 3.577 124.295 120.570 0.247 0.000 2.836 229 I HA 0.277 4.447 4.170 -0.000 0.000 0.285 229 I C -0.146 176.060 176.117 0.147 0.000 1.174 229 I CA 0.125 61.522 61.300 0.162 0.000 1.405 229 I CB 0.586 38.666 38.000 0.133 0.000 1.385 229 I HN 0.385 nan 8.210 nan 0.000 0.594 230 V N 5.407 125.382 119.914 0.103 0.000 2.932 230 V HA 0.477 4.596 4.120 -0.000 0.000 0.307 230 V C -2.257 173.873 176.094 0.060 0.000 1.147 230 V CA -1.311 61.035 62.300 0.077 0.000 0.951 230 V CB 2.260 34.122 31.823 0.066 0.000 1.031 230 V HN 0.609 nan 8.190 nan 0.000 0.426 231 P HA 0.054 nan 4.420 nan 0.000 0.220 231 P C 1.021 178.358 177.300 0.062 0.000 1.144 231 P CA 1.988 65.118 63.100 0.048 0.000 0.800 231 P CB -0.305 31.419 31.700 0.039 0.000 0.772 232 G N 0.728 109.575 108.800 0.079 0.000 2.598 232 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.269 232 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.269 232 G C 0.359 175.328 174.900 0.115 0.000 1.289 232 G CA 0.103 45.266 45.100 0.106 0.000 0.926 232 G HN 0.398 nan 8.290 nan 0.000 0.567 233 I N 0.519 121.181 120.570 0.153 0.000 4.670 233 I HA 0.462 4.632 4.170 -0.000 0.000 0.339 233 I C 1.288 177.493 176.117 0.146 0.000 1.310 233 I CA 1.707 63.122 61.300 0.191 0.000 1.288 233 I CB -0.209 37.979 38.000 0.314 0.000 1.427 233 I HN 2.312 nan 8.210 nan 0.000 0.494 234 G N 1.845 110.695 108.800 0.083 0.000 2.508 234 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.220 234 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.220 234 G C -0.634 174.318 174.900 0.087 0.000 1.287 234 G CA -0.012 45.055 45.100 -0.056 0.000 0.916 234 G HN 0.303 nan 8.290 nan 0.000 0.574 235 D N 0.381 120.808 120.400 0.044 0.000 2.380 235 D HA 0.413 5.053 4.640 -0.000 0.000 0.230 235 D C 1.217 177.631 176.300 0.191 0.000 1.154 235 D CA -0.316 53.822 54.000 0.230 0.000 0.859 235 D CB 0.555 41.466 40.800 0.185 0.000 1.045 235 D HN 0.270 nan 8.370 nan 0.000 0.495 236 F N 3.877 123.932 119.950 0.175 0.000 2.046 236 F HA -0.092 4.435 4.527 -0.000 0.000 0.297 236 F C 2.221 178.136 175.800 0.190 0.000 1.123 236 F CA 2.244 60.365 58.000 0.201 0.000 1.199 236 F CB -0.354 38.784 39.000 0.229 0.000 0.972 236 F HN 0.489 nan 8.300 nan 0.000 0.474 237 G N -0.394 108.684 108.800 0.464 0.000 2.469 237 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.219 237 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.219 237 G C 1.348 176.445 174.900 0.329 0.000 1.150 237 G CA 1.318 46.686 45.100 0.447 0.000 0.763 237 G HN 0.359 nan 8.290 nan 0.000 0.561 238 D N -0.069 120.437 120.400 0.176 0.000 2.117 238 D HA -0.017 4.623 4.640 -0.000 0.000 0.198 238 D C 2.746 179.011 176.300 -0.059 0.000 0.982 238 D CA 0.435 54.489 54.000 0.091 0.000 0.828 238 D CB -0.157 40.667 40.800 0.040 0.000 0.967 238 D HN 0.150 nan 8.370 nan 0.000 0.464 239 R N -0.324 120.025 120.500 -0.251 0.000 2.073 239 R HA -0.158 4.182 4.340 -0.000 0.000 0.234 239 R C 2.321 178.255 176.300 -0.611 0.000 1.134 239 R CA 0.854 56.578 56.100 -0.626 0.000 0.952 239 R CB -0.816 28.762 30.300 -1.204 0.000 0.850 239 R HN 0.339 nan 8.270 nan 0.000 0.433 240 Y N 0.359 120.313 120.300 -0.576 0.000 2.163 240 Y HA -0.184 4.366 4.550 -0.000 0.000 0.288 240 Y C 1.813 177.475 175.900 -0.398 0.000 1.136 240 Y CA 1.611 59.472 58.100 -0.398 0.000 1.147 240 Y CB -0.248 37.893 38.460 -0.532 0.000 0.987 240 Y HN -0.111 nan 8.280 nan 0.000 0.509 241 F N -0.238 119.776 119.950 0.107 0.000 2.710 241 F HA 0.216 4.743 4.527 -0.000 0.000 0.298 241 F C 1.989 177.772 175.800 -0.030 0.000 1.137 241 F CA 0.907 58.942 58.000 0.059 0.000 1.444 241 F CB -0.379 38.700 39.000 0.131 0.000 1.111 241 F HN 0.161 nan 8.300 nan 0.000 0.580 242 G N 0.312 109.132 108.800 0.034 0.000 2.143 242 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.248 242 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.248 242 G C 0.836 175.748 174.900 0.019 0.000 0.991 242 G CA 0.598 45.688 45.100 -0.018 0.000 0.689 242 G HN 0.419 nan 8.290 nan 0.000 0.522 243 T N -1.678 112.913 114.554 0.062 0.000 3.312 243 T HA 0.590 4.940 4.350 -0.000 0.000 0.251 243 T C 1.511 176.225 174.700 0.023 0.000 1.012 243 T CA 0.204 62.334 62.100 0.051 0.000 0.925 243 T CB 0.119 69.032 68.868 0.075 0.000 1.049 243 T HN 0.234 nan 8.240 nan 0.000 0.583 244 M N 0.000 119.594 119.600 -0.010 0.000 2.572 244 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 244 M CA 0.000 55.281 55.300 -0.032 0.000 0.988 244 M CB 0.000 32.568 32.600 -0.054 0.000 1.302 244 M HN 0.000 nan 8.290 nan 0.000 0.411