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 2hwj_1_B DATA FIRST_RESID 7 DATA SEQUENCE PRLSRIAIDK LRPTQIAVGF REVELKRKEW RETXXXXXXX XXGNHIVPVV DATA SEQUENCE AGPKDRAYLI DHHHLVLALS KEGVEHVLTS EVAKFSHLGK DEFWSVXDHR DATA SEQUENCE NLIYPFDAQG LRRQSGDIPK NIHDLEDDPF RSLAGALRXA GGYAKVIIPF DATA SEQUENCE SEFGWADFLR RRIDRDLLSD SFDDALAEAX KLAKSREARH LPGWCGVE 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.300 177.300 0.001 0.000 1.155 7 P CA 0.000 63.100 63.100 0.000 0.000 0.800 7 P CB 0.000 31.704 31.700 0.006 0.000 0.726 8 R N 0.648 121.148 120.500 0.000 0.000 2.766 8 R HA 0.842 5.187 4.340 0.008 0.000 0.270 8 R C -1.739 174.561 176.300 0.001 0.000 1.035 8 R CA -1.183 54.917 56.100 -0.001 0.000 0.911 8 R CB 1.092 31.390 30.300 -0.003 0.000 1.243 8 R HN 0.263 nan 8.270 nan 0.000 0.460 9 L N 0.955 122.178 121.223 -0.001 0.000 2.317 9 L HA 0.764 5.109 4.340 0.008 0.000 0.281 9 L C -0.556 176.313 176.870 -0.002 0.000 1.024 9 L CA 0.146 54.986 54.840 -0.000 0.000 0.810 9 L CB 1.881 43.939 42.059 -0.002 0.000 1.240 9 L HN 1.045 nan 8.230 nan 0.000 0.427 10 S N 3.913 119.613 115.700 0.001 0.000 3.359 10 S HA 0.736 5.211 4.470 0.008 0.000 0.323 10 S C -0.901 173.699 174.600 0.001 0.000 1.143 10 S CA -0.980 57.219 58.200 -0.001 0.000 0.989 10 S CB 1.497 64.697 63.200 0.000 0.000 1.375 10 S HN 0.593 nan 8.310 nan 0.000 0.728 11 R N 0.871 121.373 120.500 0.003 0.000 2.523 11 R HA 0.464 4.808 4.340 0.008 0.000 0.278 11 R C -1.721 174.601 176.300 0.037 0.000 1.150 11 R CA -0.397 55.710 56.100 0.011 0.000 0.987 11 R CB 1.635 31.921 30.300 -0.023 0.000 1.232 11 R HN 0.864 nan 8.270 nan 0.000 0.424 12 I N -0.224 120.386 120.570 0.066 0.000 2.934 12 I HA 0.693 4.868 4.170 0.008 0.000 0.306 12 I C -0.099 176.110 176.117 0.153 0.000 1.110 12 I CA -1.321 60.035 61.300 0.093 0.000 1.019 12 I CB 1.269 39.285 38.000 0.027 0.000 1.227 12 I HN 0.561 nan 8.210 nan 0.000 0.434 13 A N 3.857 126.757 122.820 0.134 0.000 2.531 13 A HA 0.282 4.607 4.320 0.008 0.000 0.236 13 A C 1.232 178.780 177.584 -0.060 0.000 1.062 13 A CA -0.002 51.993 52.037 -0.070 0.000 0.760 13 A CB -0.196 18.747 19.000 -0.094 0.000 0.995 13 A HN 0.816 nan 8.150 nan 0.000 0.501 14 I N 0.845 121.356 120.570 -0.098 0.000 2.315 14 I HA -0.186 3.988 4.170 0.008 0.000 0.248 14 I C 1.899 177.974 176.117 -0.070 0.000 1.117 14 I CA 1.737 62.986 61.300 -0.085 0.000 1.404 14 I CB -0.209 37.735 38.000 -0.094 0.000 1.071 14 I HN 0.912 nan 8.210 nan 0.000 0.419 15 D N 0.579 120.969 120.400 -0.016 0.000 2.378 15 D HA -0.168 4.476 4.640 0.008 0.000 0.227 15 D C 1.550 177.856 176.300 0.011 0.000 1.012 15 D CA 0.848 54.887 54.000 0.066 0.000 0.905 15 D CB -0.101 40.772 40.800 0.123 0.000 0.895 15 D HN 0.141 nan 8.370 nan 0.000 0.532 16 K N -0.186 120.195 120.400 -0.032 0.000 2.355 16 K HA 0.241 4.566 4.320 0.008 0.000 0.198 16 K C 0.581 177.128 176.600 -0.088 0.000 1.039 16 K CA -0.345 55.916 56.287 -0.044 0.000 1.075 16 K CB 0.721 33.202 32.500 -0.032 0.000 0.870 16 K HN 0.255 nan 8.250 nan 0.000 0.540 17 L N 3.013 124.174 121.223 -0.104 0.000 2.410 17 L HA 0.076 4.420 4.340 0.008 0.000 0.273 17 L C 0.223 176.992 176.870 -0.168 0.000 1.144 17 L CA -0.192 54.565 54.840 -0.139 0.000 0.863 17 L CB 0.485 42.466 42.059 -0.130 0.000 1.140 17 L HN -0.169 nan 8.230 nan 0.000 0.463 18 R N 5.747 126.082 120.500 -0.276 0.000 2.216 18 R HA 0.290 4.635 4.340 0.008 0.000 0.332 18 R C -2.276 174.034 176.300 0.017 0.000 1.056 18 R CA -1.950 53.998 56.100 -0.253 0.000 0.901 18 R CB 0.384 30.178 30.300 -0.843 0.000 1.039 18 R HN 0.346 nan 8.270 nan 0.000 0.456 19 P HA 0.020 nan 4.420 nan 0.000 0.271 19 P C 0.408 178.035 177.300 0.545 0.000 1.233 19 P CA 0.166 63.474 63.100 0.346 0.000 0.789 19 P CB 0.587 32.469 31.700 0.305 0.000 0.951 20 T N -4.194 110.747 114.554 0.645 0.000 3.209 20 T HA 0.165 4.519 4.350 0.008 0.000 0.295 20 T C 0.272 175.120 174.700 0.245 0.000 0.977 20 T CA -0.340 62.052 62.100 0.487 0.000 0.922 20 T CB -0.186 69.001 68.868 0.533 0.000 1.152 20 T HN 0.617 nan 8.240 nan 0.000 0.527 21 Q N -0.144 119.747 119.800 0.152 0.000 2.456 21 Q HA 0.659 5.004 4.340 0.008 0.000 0.283 21 Q C -0.281 175.739 176.000 0.032 0.000 1.084 21 Q CA -1.020 54.788 55.803 0.008 0.000 0.801 21 Q CB 1.553 30.244 28.738 -0.080 0.000 1.434 21 Q HN 0.100 nan 8.270 nan 0.000 0.419 22 I N 0.469 121.024 120.570 -0.025 0.000 2.480 22 I HA 0.168 4.343 4.170 0.008 0.000 0.251 22 I C 0.693 176.850 176.117 0.067 0.000 1.124 22 I CA 0.985 62.287 61.300 0.002 0.000 1.444 22 I CB 0.421 38.382 38.000 -0.064 0.000 1.098 22 I HN 0.702 nan 8.210 nan 0.000 0.428 23 A N 0.246 123.125 122.820 0.100 0.000 2.454 23 A HA 0.763 5.088 4.320 0.008 0.000 0.302 23 A C -0.663 177.109 177.584 0.312 0.000 1.079 23 A CA -0.460 51.686 52.037 0.182 0.000 0.731 23 A CB 1.460 20.578 19.000 0.198 0.000 1.299 23 A HN -0.029 nan 8.150 nan 0.000 0.413 24 V N -1.575 118.488 119.914 0.250 0.000 3.158 24 V HA 0.952 5.077 4.120 0.008 0.000 0.311 24 V C 0.369 176.646 176.094 0.305 0.000 1.181 24 V CA -0.452 61.929 62.300 0.134 0.000 1.054 24 V CB 1.382 32.995 31.823 -0.350 0.000 1.085 24 V HN 1.551 nan 8.190 nan 0.000 0.446 25 G N -0.261 108.876 108.800 0.562 0.000 2.356 25 G HA2 0.425 4.390 3.960 0.008 0.000 0.300 25 G HA3 0.425 4.390 3.960 0.008 0.000 0.300 25 G C 0.081 175.283 174.900 0.505 0.000 1.107 25 G CA -0.278 45.083 45.100 0.434 0.000 0.960 25 G HN 0.730 nan 8.290 nan 0.000 0.418 26 F N 1.113 121.149 119.950 0.143 0.000 2.269 26 F HA -0.105 4.426 4.527 0.008 0.000 0.301 26 F C 2.827 178.661 175.800 0.057 0.000 1.082 26 F CA 0.550 58.608 58.000 0.097 0.000 1.360 26 F CB 0.264 39.304 39.000 0.067 0.000 1.041 26 F HN 0.480 nan 8.300 nan 0.000 0.512 27 R N 1.118 121.736 120.500 0.197 0.000 2.081 27 R HA -0.220 4.125 4.340 0.008 0.000 0.235 27 R C 2.103 178.410 176.300 0.012 0.000 1.131 27 R CA 1.881 57.995 56.100 0.022 0.000 0.960 27 R CB -0.305 29.908 30.300 -0.145 0.000 0.856 27 R HN 0.341 nan 8.270 nan 0.000 0.436 28 E N -0.264 119.975 120.200 0.065 0.000 2.150 28 E HA -0.133 4.222 4.350 0.008 0.000 0.193 28 E C 1.736 178.381 176.600 0.075 0.000 0.985 28 E CA 1.225 57.638 56.400 0.022 0.000 0.814 28 E CB 0.090 29.749 29.700 -0.069 0.000 0.752 28 E HN 0.184 nan 8.360 nan 0.000 0.466 29 V N 1.530 121.546 119.914 0.170 0.000 2.307 29 V HA -0.205 3.920 4.120 0.008 0.000 0.245 29 V C 2.311 178.419 176.094 0.023 0.000 1.045 29 V CA 1.969 64.336 62.300 0.112 0.000 1.024 29 V CB -0.457 31.394 31.823 0.047 0.000 0.651 29 V HN 0.308 nan 8.190 nan 0.000 0.449 30 E N 0.047 120.251 120.200 0.007 0.000 2.077 30 E HA -0.185 4.170 4.350 0.008 0.000 0.193 30 E C 2.214 178.811 176.600 -0.004 0.000 0.989 30 E CA 1.170 57.563 56.400 -0.012 0.000 0.800 30 E CB -0.333 29.356 29.700 -0.018 0.000 0.746 30 E HN 0.506 nan 8.360 nan 0.000 0.452 31 L N 0.507 121.724 121.223 -0.010 0.000 2.083 31 L HA -0.166 4.179 4.340 0.008 0.000 0.209 31 L C 2.534 179.414 176.870 0.017 0.000 1.083 31 L CA 1.114 55.947 54.840 -0.011 0.000 0.752 31 L CB -0.212 41.828 42.059 -0.032 0.000 0.899 31 L HN 0.046 nan 8.230 nan 0.000 0.433 32 K N -0.475 119.942 120.400 0.028 0.000 2.097 32 K HA -0.112 4.213 4.320 0.008 0.000 0.205 32 K C 2.264 178.915 176.600 0.085 0.000 1.050 32 K CA 0.869 57.187 56.287 0.051 0.000 0.938 32 K CB 0.075 32.600 32.500 0.041 0.000 0.718 32 K HN 0.217 nan 8.250 nan 0.000 0.442 33 R N 0.799 121.338 120.500 0.065 0.000 2.103 33 R HA -0.164 4.181 4.340 0.008 0.000 0.234 33 R C 2.120 178.501 176.300 0.135 0.000 1.132 33 R CA 1.591 57.755 56.100 0.106 0.000 0.925 33 R CB -0.425 29.908 30.300 0.055 0.000 0.842 33 R HN 0.118 nan 8.270 nan 0.000 0.430 34 K N 0.698 121.141 120.400 0.072 0.000 2.362 34 K HA -0.190 4.135 4.320 0.008 0.000 0.202 34 K C 1.911 178.542 176.600 0.051 0.000 1.045 34 K CA 1.336 57.653 56.287 0.050 0.000 0.936 34 K CB 0.011 32.522 32.500 0.019 0.000 0.747 34 K HN 0.330 nan 8.250 nan 0.000 0.467 35 E N -0.005 120.243 120.200 0.079 0.000 2.012 35 E HA -0.165 4.190 4.350 0.008 0.000 0.192 35 E C 1.534 178.196 176.600 0.103 0.000 0.977 35 E CA 0.645 57.092 56.400 0.079 0.000 0.832 35 E CB -0.323 29.436 29.700 0.099 0.000 0.790 35 E HN 0.374 nan 8.360 nan 0.000 0.466 36 W N 2.826 124.137 121.300 0.019 0.000 2.258 36 W HA -0.345 4.320 4.660 0.008 0.000 0.302 36 W C 2.050 178.580 176.519 0.018 0.000 1.241 36 W CA 1.954 59.317 57.345 0.030 0.000 1.246 36 W CB -0.234 29.236 29.460 0.016 0.000 1.134 36 W HN 0.062 nan 8.180 nan 0.000 0.531 37 R N 0.357 120.877 120.500 0.033 0.000 2.052 37 R HA -0.124 4.221 4.340 0.008 0.000 0.226 37 R C 2.299 178.529 176.300 -0.117 0.000 1.145 37 R CA 1.728 57.803 56.100 -0.042 0.000 0.952 37 R CB -0.799 29.538 30.300 0.063 0.000 0.847 37 R HN 0.031 nan 8.270 nan 0.000 0.431 38 E N -0.009 120.151 120.200 -0.066 0.000 2.455 38 E HA -0.114 4.241 4.350 0.008 0.000 0.202 38 E C 0.140 176.675 176.600 -0.108 0.000 1.045 38 E CA 1.287 57.645 56.400 -0.070 0.000 0.872 38 E CB 0.176 29.853 29.700 -0.039 0.000 0.792 38 E HN 0.411 nan 8.360 nan 0.000 0.542 50 N N 0.242 118.945 118.700 0.005 0.000 2.444 50 N HA 0.318 5.063 4.740 0.008 0.000 0.255 50 N C 0.014 175.492 175.510 -0.053 0.000 1.255 50 N CA -0.141 52.933 53.050 0.040 0.000 0.933 50 N CB 0.533 39.064 38.487 0.072 0.000 1.143 50 N HN 0.360 nan 8.380 nan 0.000 0.453 51 H N 0.583 119.673 119.070 0.034 0.000 2.848 51 H HA 0.229 4.790 4.556 0.008 0.000 0.341 51 H C -0.220 175.076 175.328 -0.053 0.000 1.060 51 H CA 0.282 56.313 56.048 -0.028 0.000 1.444 51 H CB 0.391 30.107 29.762 -0.078 0.000 1.446 51 H HN 0.276 nan 8.280 nan 0.000 0.583 52 I N 2.688 123.280 120.570 0.036 0.000 2.646 52 I HA 0.501 4.676 4.170 0.008 0.000 0.299 52 I C -0.761 175.316 176.117 -0.068 0.000 1.036 52 I CA -1.059 60.236 61.300 -0.010 0.000 1.074 52 I CB 2.124 40.113 38.000 -0.018 0.000 1.258 52 I HN 0.245 nan 8.210 nan 0.000 0.430 53 V N 5.013 124.898 119.914 -0.048 0.000 2.777 53 V HA 0.438 4.563 4.120 0.008 0.000 0.306 53 V C -2.438 173.684 176.094 0.047 0.000 1.112 53 V CA -1.365 60.896 62.300 -0.065 0.000 0.917 53 V CB 3.306 35.101 31.823 -0.046 0.000 1.018 53 V HN 0.616 nan 8.190 nan 0.000 0.426 54 P HA 0.463 nan 4.420 nan 0.000 0.282 54 P C -1.137 176.253 177.300 0.150 0.000 1.249 54 P CA -0.127 63.055 63.100 0.137 0.000 0.806 54 P CB 2.206 34.006 31.700 0.167 0.000 0.984 55 V N 2.846 122.833 119.914 0.122 0.000 3.078 55 V HA 0.408 4.533 4.120 0.008 0.000 0.311 55 V C -0.638 175.547 176.094 0.151 0.000 1.138 55 V CA -0.958 61.428 62.300 0.145 0.000 1.007 55 V CB 2.960 34.842 31.823 0.097 0.000 1.045 55 V HN 0.243 nan 8.190 nan 0.000 0.432 56 V N 2.772 122.823 119.914 0.228 0.000 2.540 56 V HA 0.731 4.856 4.120 0.008 0.000 0.302 56 V C 0.251 176.496 176.094 0.252 0.000 1.035 56 V CA -0.491 61.929 62.300 0.199 0.000 0.873 56 V CB 1.806 33.797 31.823 0.279 0.000 0.992 56 V HN 1.056 nan 8.190 nan 0.000 0.428 57 A N 4.155 127.040 122.820 0.109 0.000 2.409 57 A HA 0.758 5.083 4.320 0.008 0.000 0.267 57 A C 0.571 178.222 177.584 0.111 0.000 1.127 57 A CA 0.563 52.664 52.037 0.107 0.000 0.795 57 A CB 0.342 19.358 19.000 0.026 0.000 1.061 57 A HN 1.098 nan 8.150 nan 0.000 0.502 58 G N 1.603 110.445 108.800 0.069 0.000 3.175 58 G HA2 0.671 4.636 3.960 0.008 0.000 0.255 58 G HA3 0.671 4.636 3.960 0.008 0.000 0.255 58 G C -3.057 171.663 174.900 -0.300 0.000 1.352 58 G CA -1.926 42.951 45.100 -0.372 0.000 1.037 58 G HN 0.458 nan 8.290 nan 0.000 0.556 59 P HA -0.002 nan 4.420 nan 0.000 0.263 59 P C -0.250 176.973 177.300 -0.129 0.000 1.162 59 P CA 0.556 63.486 63.100 -0.283 0.000 0.758 59 P CB 0.377 31.860 31.700 -0.362 0.000 0.773 60 K N 2.090 122.447 120.400 -0.071 0.000 1.667 60 K HA -0.170 4.155 4.320 0.008 0.000 0.669 60 K C 0.488 177.074 176.600 -0.023 0.000 1.959 60 K CA 0.944 57.210 56.287 -0.034 0.000 0.980 60 K CB -1.899 30.586 32.500 -0.025 0.000 1.773 60 K HN 0.421 nan 8.250 nan 0.000 0.520 61 D N 1.333 121.725 120.400 -0.014 0.000 2.349 61 D HA -0.024 4.621 4.640 0.008 0.000 0.224 61 D C 0.255 176.552 176.300 -0.004 0.000 1.029 61 D CA 0.266 54.262 54.000 -0.006 0.000 0.879 61 D CB 0.121 40.919 40.800 -0.005 0.000 0.906 61 D HN 0.104 nan 8.370 nan 0.000 0.528 62 R N 1.213 121.707 120.500 -0.010 0.000 2.494 62 R HA 0.086 4.430 4.340 0.008 0.000 0.291 62 R C 0.010 176.296 176.300 -0.024 0.000 0.953 62 R CA 0.095 56.176 56.100 -0.033 0.000 1.098 62 R CB 0.143 30.432 30.300 -0.019 0.000 0.911 62 R HN -0.030 nan 8.270 nan 0.000 0.407 63 A N 5.400 128.151 122.820 -0.114 0.000 2.309 63 A HA 0.337 4.662 4.320 0.008 0.000 0.290 63 A C -0.899 176.527 177.584 -0.264 0.000 1.206 63 A CA -0.327 51.664 52.037 -0.076 0.000 0.850 63 A CB 0.248 19.227 19.000 -0.034 0.000 1.118 63 A HN 0.599 nan 8.150 nan 0.000 0.523 64 Y N 2.005 122.378 120.300 0.122 0.000 2.331 64 Y HA 0.402 4.957 4.550 0.008 0.000 0.338 64 Y C 0.112 176.125 175.900 0.188 0.000 0.992 64 Y CA -0.718 57.501 58.100 0.199 0.000 1.121 64 Y CB 1.625 40.280 38.460 0.325 0.000 1.184 64 Y HN 0.602 nan 8.280 nan 0.000 0.469 65 L N 6.418 127.797 121.223 0.260 0.000 2.315 65 L HA 0.185 4.530 4.340 0.008 0.000 0.283 65 L C 0.857 177.951 176.870 0.374 0.000 1.089 65 L CA 0.157 55.115 54.840 0.198 0.000 0.833 65 L CB 0.012 42.032 42.059 -0.065 0.000 1.170 65 L HN 0.776 nan 8.230 nan 0.000 0.442 66 I N 0.872 121.638 120.570 0.326 0.000 3.228 66 I HA 0.248 4.423 4.170 0.008 0.000 0.279 66 I C -0.006 176.291 176.117 0.301 0.000 1.221 66 I CA 0.637 62.141 61.300 0.340 0.000 1.458 66 I CB 0.146 38.309 38.000 0.272 0.000 1.105 66 I HN 0.536 nan 8.210 nan 0.000 0.445 67 D N -0.385 120.193 120.400 0.297 0.000 2.895 67 D HA 0.291 4.936 4.640 0.008 0.000 0.320 67 D C -0.342 176.132 176.300 0.290 0.000 1.249 67 D CA -0.092 54.021 54.000 0.189 0.000 0.997 67 D CB 0.686 41.334 40.800 -0.254 0.000 1.430 67 D HN 0.224 nan 8.370 nan 0.000 0.558 68 H N 0.329 119.569 119.070 0.283 0.000 2.882 68 H HA -0.129 4.432 4.556 0.008 0.000 0.314 68 H C 0.779 176.253 175.328 0.243 0.000 1.270 68 H CA 0.764 56.942 56.048 0.217 0.000 1.165 68 H CB -1.881 27.946 29.762 0.108 0.000 1.436 68 H HN 0.507 nan 8.280 nan 0.000 0.431 69 H N -0.108 119.072 119.070 0.183 0.000 2.395 69 H HA -0.062 4.499 4.556 0.008 0.000 0.299 69 H C 1.936 177.288 175.328 0.040 0.000 1.070 69 H CA 0.959 57.064 56.048 0.095 0.000 1.356 69 H CB 0.326 30.130 29.762 0.070 0.000 1.401 69 H HN 0.594 nan 8.280 nan 0.000 0.524 70 H N 0.526 119.735 119.070 0.232 0.000 2.289 70 H HA -0.145 4.416 4.556 0.008 0.000 0.296 70 H C 2.526 177.881 175.328 0.045 0.000 1.091 70 H CA 1.480 57.607 56.048 0.131 0.000 1.274 70 H CB -0.313 29.516 29.762 0.110 0.000 1.364 70 H HN 0.239 nan 8.280 nan 0.000 0.490 71 L N 0.990 122.318 121.223 0.176 0.000 2.046 71 L HA -0.095 4.250 4.340 0.008 0.000 0.208 71 L C 2.341 179.149 176.870 -0.102 0.000 1.077 71 L CA 1.163 56.004 54.840 0.001 0.000 0.747 71 L CB -0.718 41.331 42.059 -0.017 0.000 0.896 71 L HN -0.044 nan 8.230 nan 0.000 0.432 72 V N -0.444 119.435 119.914 -0.058 0.000 2.453 72 V HA -0.201 3.924 4.120 0.008 0.000 0.247 72 V C 2.493 178.506 176.094 -0.136 0.000 1.048 72 V CA 1.528 63.751 62.300 -0.128 0.000 1.049 72 V CB -0.442 31.311 31.823 -0.117 0.000 0.672 72 V HN 0.528 nan 8.190 nan 0.000 0.457 73 L N 0.913 122.081 121.223 -0.091 0.000 2.093 73 L HA -0.012 4.333 4.340 0.008 0.000 0.208 73 L C 2.429 179.233 176.870 -0.111 0.000 1.085 73 L CA 2.245 57.024 54.840 -0.103 0.000 0.755 73 L CB -0.882 41.130 42.059 -0.078 0.000 0.904 73 L HN 0.217 nan 8.230 nan 0.000 0.435 74 A N -0.870 121.888 122.820 -0.103 0.000 1.972 74 A HA -0.158 4.167 4.320 0.008 0.000 0.219 74 A C 2.099 179.579 177.584 -0.174 0.000 1.169 74 A CA 1.777 53.747 52.037 -0.112 0.000 0.635 74 A CB -0.718 18.236 19.000 -0.077 0.000 0.810 74 A HN 0.415 nan 8.150 nan 0.000 0.446 75 L N -0.503 120.564 121.223 -0.259 0.000 2.072 75 L HA -0.063 4.282 4.340 0.008 0.000 0.205 75 L C 2.822 179.558 176.870 -0.223 0.000 1.079 75 L CA 2.090 56.703 54.840 -0.378 0.000 0.752 75 L CB -1.102 40.697 42.059 -0.433 0.000 0.906 75 L HN 0.457 nan 8.230 nan 0.000 0.436 76 S N -0.651 114.962 115.700 -0.144 0.000 2.356 76 S HA -0.240 4.234 4.470 0.008 0.000 0.223 76 S C 2.086 176.671 174.600 -0.024 0.000 1.032 76 S CA 1.451 59.621 58.200 -0.050 0.000 1.005 76 S CB -0.077 63.133 63.200 0.016 0.000 0.867 76 S HN 0.351 nan 8.310 nan 0.000 0.449 77 K N 0.306 120.681 120.400 -0.043 0.000 2.362 77 K HA 0.057 4.382 4.320 0.008 0.000 0.200 77 K C 1.499 178.081 176.600 -0.030 0.000 1.046 77 K CA 0.931 57.194 56.287 -0.039 0.000 0.952 77 K CB 0.082 32.541 32.500 -0.070 0.000 0.753 77 K HN 0.328 nan 8.250 nan 0.000 0.466 78 E N -0.701 119.477 120.200 -0.037 0.000 2.465 78 E HA 0.046 4.400 4.350 0.008 0.000 0.191 78 E C 0.736 177.351 176.600 0.025 0.000 1.053 78 E CA 0.444 56.854 56.400 0.016 0.000 0.869 78 E CB 0.945 30.682 29.700 0.062 0.000 0.977 78 E HN 0.439 nan 8.360 nan 0.000 0.483 79 G N 1.061 109.853 108.800 -0.012 0.000 2.141 79 G HA2 -0.274 3.691 3.960 0.008 0.000 0.242 79 G HA3 -0.274 3.691 3.960 0.008 0.000 0.242 79 G C 0.463 175.353 174.900 -0.017 0.000 0.982 79 G CA 0.294 45.389 45.100 -0.009 0.000 0.662 79 G HN 0.165 nan 8.290 nan 0.000 0.527 80 V N 0.460 120.341 119.914 -0.054 0.000 2.637 80 V HA 0.225 4.349 4.120 0.008 0.000 0.296 80 V C 1.546 177.585 176.094 -0.091 0.000 1.046 80 V CA 0.936 63.196 62.300 -0.067 0.000 1.066 80 V CB 1.418 33.141 31.823 -0.167 0.000 0.968 80 V HN 0.493 nan 8.190 nan 0.000 0.483 81 E N 1.885 122.027 120.200 -0.096 0.000 2.042 81 E HA 0.046 4.401 4.350 0.008 0.000 0.189 81 E C -0.022 176.330 176.600 -0.414 0.000 0.974 81 E CA 0.799 57.026 56.400 -0.287 0.000 0.806 81 E CB 0.211 29.716 29.700 -0.325 0.000 0.769 81 E HN 0.832 nan 8.360 nan 0.000 0.451 82 H N -1.840 117.214 119.070 -0.026 0.000 2.824 82 H HA 0.599 5.159 4.556 0.008 0.000 0.345 82 H C -1.286 174.014 175.328 -0.046 0.000 1.252 82 H CA -0.965 55.066 56.048 -0.028 0.000 1.246 82 H CB 2.340 32.095 29.762 -0.012 0.000 1.908 82 H HN -0.116 nan 8.280 nan 0.000 0.601 83 V N 1.440 121.418 119.914 0.106 0.000 2.924 83 V HA 0.246 4.371 4.120 0.008 0.000 0.300 83 V C -1.129 174.986 176.094 0.036 0.000 1.227 83 V CA -0.716 61.602 62.300 0.032 0.000 0.954 83 V CB 1.457 33.263 31.823 -0.029 0.000 1.055 83 V HN 0.568 nan 8.190 nan 0.000 0.429 84 L N 4.540 125.780 121.223 0.028 0.000 2.473 84 L HA 0.610 4.955 4.340 0.008 0.000 0.265 84 L C 0.609 177.486 176.870 0.012 0.000 1.243 84 L CA 1.125 55.976 54.840 0.018 0.000 0.822 84 L CB 1.026 43.093 42.059 0.014 0.000 1.101 84 L HN 0.972 nan 8.230 nan 0.000 0.507 85 T N -2.294 112.266 114.554 0.011 0.000 2.840 85 T HA 0.439 4.794 4.350 0.008 0.000 0.317 85 T C -0.903 173.807 174.700 0.017 0.000 1.401 85 T CA -0.832 61.277 62.100 0.015 0.000 1.028 85 T CB 1.646 70.526 68.868 0.020 0.000 1.317 85 T HN 0.467 nan 8.240 nan 0.000 0.495 86 S N 0.680 116.396 115.700 0.026 0.000 2.659 86 S HA 0.430 4.904 4.470 0.008 0.000 0.312 86 S C -0.611 174.008 174.600 0.032 0.000 1.114 86 S CA -0.595 57.620 58.200 0.024 0.000 1.063 86 S CB 0.907 64.121 63.200 0.024 0.000 0.996 86 S HN 0.924 nan 8.310 nan 0.000 0.478 87 E N 3.872 124.085 120.200 0.020 0.000 2.223 87 E HA 0.303 4.657 4.350 0.008 0.000 0.282 87 E C 0.688 177.290 176.600 0.004 0.000 1.046 87 E CA -0.563 55.847 56.400 0.017 0.000 0.857 87 E CB 0.841 30.545 29.700 0.006 0.000 1.055 87 E HN 0.611 nan 8.360 nan 0.000 0.409 88 V N 1.557 121.475 119.914 0.007 0.000 3.483 88 V HA 0.645 4.770 4.120 0.008 0.000 0.301 88 V C 0.146 176.206 176.094 -0.056 0.000 1.389 88 V CA 0.309 62.608 62.300 -0.001 0.000 1.101 88 V CB -0.352 31.493 31.823 0.036 0.000 0.971 88 V HN 0.634 nan 8.190 nan 0.000 0.434 89 A N -0.196 122.548 122.820 -0.127 0.000 2.581 89 A HA 0.572 4.897 4.320 0.008 0.000 0.309 89 A C -0.979 176.341 177.584 -0.441 0.000 1.022 89 A CA -0.780 51.065 52.037 -0.321 0.000 0.833 89 A CB 0.712 19.436 19.000 -0.461 0.000 1.208 89 A HN 0.242 nan 8.150 nan 0.000 0.388 90 K N 0.478 120.623 120.400 -0.426 0.000 2.130 90 K HA 0.769 5.094 4.320 0.008 0.000 0.268 90 K C -0.878 175.511 176.600 -0.352 0.000 0.983 90 K CA -0.163 55.974 56.287 -0.249 0.000 0.893 90 K CB 0.613 33.070 32.500 -0.071 0.000 1.066 90 K HN 0.532 nan 8.250 nan 0.000 0.450 91 F N -0.204 119.840 119.950 0.156 0.000 3.051 91 F HA 0.038 4.570 4.527 0.008 0.000 0.341 91 F C 1.014 176.818 175.800 0.007 0.000 1.227 91 F CA -0.479 57.602 58.000 0.136 0.000 1.030 91 F CB 0.053 39.176 39.000 0.205 0.000 1.381 91 F HN 0.435 nan 8.300 nan 0.000 0.507 92 S N -0.589 115.221 115.700 0.182 0.000 2.603 92 S HA -0.131 4.344 4.470 0.008 0.000 0.229 92 S C 1.475 176.132 174.600 0.095 0.000 0.972 92 S CA 0.910 59.141 58.200 0.052 0.000 0.935 92 S CB -1.073 62.142 63.200 0.024 0.000 0.769 92 S HN 0.572 nan 8.310 nan 0.000 0.536 93 H N 0.490 119.585 119.070 0.041 0.000 2.539 93 H HA 0.423 4.983 4.556 0.008 0.000 0.269 93 H C 0.235 175.575 175.328 0.021 0.000 0.980 93 H CA -0.521 55.544 56.048 0.028 0.000 1.152 93 H CB -0.400 29.386 29.762 0.040 0.000 1.407 93 H HN 0.361 nan 8.280 nan 0.000 0.564 94 L N 1.172 122.237 121.223 -0.263 0.000 2.334 94 L HA 0.476 4.821 4.340 0.008 0.000 0.275 94 L C 1.038 177.826 176.870 -0.137 0.000 1.036 94 L CA -0.924 53.780 54.840 -0.226 0.000 0.807 94 L CB 1.818 43.743 42.059 -0.223 0.000 1.231 94 L HN 0.200 nan 8.230 nan 0.000 0.438 95 G N 1.037 109.782 108.800 -0.091 0.000 2.667 95 G HA2 0.072 4.036 3.960 0.008 0.000 0.250 95 G HA3 0.072 4.036 3.960 0.008 0.000 0.250 95 G C 0.599 175.460 174.900 -0.066 0.000 1.212 95 G CA -0.296 44.767 45.100 -0.063 0.000 0.874 95 G HN 0.731 nan 8.290 nan 0.000 0.561 96 K N -0.449 119.927 120.400 -0.040 0.000 2.015 96 K HA -0.138 4.186 4.320 0.008 0.000 0.216 96 K C 2.147 178.785 176.600 0.064 0.000 1.052 96 K CA 2.090 58.372 56.287 -0.008 0.000 0.937 96 K CB -0.149 32.414 32.500 0.105 0.000 0.719 96 K HN 0.553 nan 8.250 nan 0.000 0.446 97 D N 0.080 120.547 120.400 0.111 0.000 2.103 97 D HA -0.217 4.428 4.640 0.008 0.000 0.190 97 D C 2.000 178.347 176.300 0.077 0.000 0.997 97 D CA 1.381 55.466 54.000 0.142 0.000 0.833 97 D CB -0.025 40.824 40.800 0.081 0.000 0.961 97 D HN 0.301 nan 8.370 nan 0.000 0.447 98 E N -0.303 119.901 120.200 0.007 0.000 2.038 98 E HA -0.215 4.140 4.350 0.008 0.000 0.195 98 E C 2.100 178.640 176.600 -0.099 0.000 1.000 98 E CA 0.765 57.134 56.400 -0.051 0.000 0.803 98 E CB -0.305 29.349 29.700 -0.077 0.000 0.750 98 E HN 0.126 nan 8.360 nan 0.000 0.448 99 F N 0.328 120.097 119.950 -0.301 0.000 2.050 99 F HA -0.323 4.209 4.527 0.008 0.000 0.294 99 F C 1.769 177.325 175.800 -0.407 0.000 1.113 99 F CA 2.487 60.211 58.000 -0.460 0.000 1.225 99 F CB -0.966 37.663 39.000 -0.618 0.000 0.953 99 F HN 0.203 nan 8.300 nan 0.000 0.501 100 W N -0.330 120.818 121.300 -0.253 0.000 2.358 100 W HA -0.170 4.495 4.660 0.008 0.000 0.303 100 W C 3.065 179.404 176.519 -0.299 0.000 1.208 100 W CA 1.284 58.413 57.345 -0.359 0.000 1.274 100 W CB -1.160 28.209 29.460 -0.152 0.000 1.138 100 W HN 0.125 nan 8.180 nan 0.000 0.515 101 S N 0.371 116.084 115.700 0.021 0.000 2.359 101 S HA -0.165 4.310 4.470 0.008 0.000 0.223 101 S C 1.174 175.714 174.600 -0.101 0.000 1.039 101 S CA 1.319 59.498 58.200 -0.034 0.000 1.042 101 S CB -0.839 62.333 63.200 -0.046 0.000 0.915 101 S HN -0.112 nan 8.310 nan 0.000 0.439 105 H N 0.745 119.789 119.070 -0.042 0.000 2.362 105 H HA -0.051 4.510 4.556 0.008 0.000 0.294 105 H C 1.610 176.942 175.328 0.006 0.000 1.113 105 H CA 2.440 58.473 56.048 -0.024 0.000 1.253 105 H CB 0.151 29.881 29.762 -0.053 0.000 1.363 105 H HN -0.087 nan 8.280 nan 0.000 0.494 106 R N 0.450 120.966 120.500 0.027 0.000 2.323 106 R HA 0.020 4.365 4.340 0.008 0.000 0.198 106 R C -0.053 176.280 176.300 0.056 0.000 0.988 106 R CA 0.498 56.615 56.100 0.029 0.000 1.041 106 R CB -0.245 30.113 30.300 0.097 0.000 0.926 106 R HN 0.434 nan 8.270 nan 0.000 0.476 107 N N 0.275 119.014 118.700 0.066 0.000 2.714 107 N HA -0.224 4.521 4.740 0.008 0.000 0.252 107 N C -0.624 175.065 175.510 0.299 0.000 1.014 107 N CA 0.868 54.026 53.050 0.180 0.000 0.735 107 N CB -0.930 37.677 38.487 0.200 0.000 0.924 107 N HN 0.318 nan 8.380 nan 0.000 0.540 108 L N -0.275 121.097 121.223 0.249 0.000 2.857 108 L HA 0.366 4.711 4.340 0.008 0.000 0.249 108 L C 0.795 177.880 176.870 0.358 0.000 1.172 108 L CA -0.041 54.988 54.840 0.316 0.000 0.980 108 L CB 0.106 42.304 42.059 0.231 0.000 1.299 108 L HN 0.224 nan 8.230 nan 0.000 0.535 109 I N -4.102 116.630 120.570 0.271 0.000 2.689 109 I HA 0.415 4.590 4.170 0.008 0.000 0.299 109 I C -1.262 174.812 176.117 -0.072 0.000 1.059 109 I CA -0.919 60.474 61.300 0.155 0.000 1.055 109 I CB 2.140 40.203 38.000 0.105 0.000 1.243 109 I HN -0.083 nan 8.210 nan 0.000 0.425 110 Y N 5.709 125.787 120.300 -0.371 0.000 2.705 110 Y HA 0.469 5.023 4.550 0.008 0.000 0.355 110 Y C -2.390 173.346 175.900 -0.274 0.000 1.039 110 Y CA -2.067 55.679 58.100 -0.590 0.000 1.233 110 Y CB 1.738 39.464 38.460 -1.224 0.000 1.103 110 Y HN 0.415 nan 8.280 nan 0.000 0.624 111 P HA 0.171 nan 4.420 nan 0.000 0.214 111 P C -1.141 175.696 177.300 -0.772 0.000 1.826 111 P CA 0.389 63.164 63.100 -0.542 0.000 0.977 111 P CB -0.583 30.790 31.700 -0.545 0.000 1.930 112 F N 1.392 120.912 119.950 -0.716 0.000 2.532 112 F HA 0.311 4.844 4.527 0.009 0.000 0.321 112 F C 0.915 176.524 175.800 -0.319 0.000 1.089 112 F CA -0.564 57.100 58.000 -0.559 0.000 0.926 112 F CB 1.537 40.074 39.000 -0.773 0.000 1.168 112 F HN -0.014 nan 8.300 nan 0.000 0.459 113 D N 1.099 121.481 120.400 -0.031 0.000 2.506 113 D HA 0.379 5.024 4.640 0.008 0.000 0.272 113 D C 1.032 177.382 176.300 0.083 0.000 1.214 113 D CA -0.487 53.514 54.000 0.002 0.000 1.067 113 D CB 0.429 41.211 40.800 -0.030 0.000 1.117 113 D HN 0.537 nan 8.370 nan 0.000 0.578 114 A N -0.845 122.021 122.820 0.077 0.000 2.139 114 A HA -0.201 4.124 4.320 0.008 0.000 0.221 114 A C 1.498 179.171 177.584 0.149 0.000 1.159 114 A CA 1.439 53.545 52.037 0.115 0.000 0.662 114 A CB -0.606 18.422 19.000 0.046 0.000 0.796 114 A HN 0.388 nan 8.150 nan 0.000 0.463 115 Q N -1.624 118.244 119.800 0.112 0.000 2.188 115 Q HA 0.356 4.701 4.340 0.008 0.000 0.212 115 Q C 0.922 176.978 176.000 0.093 0.000 0.846 115 Q CA 0.419 56.281 55.803 0.099 0.000 0.989 115 Q CB -0.027 28.745 28.738 0.056 0.000 1.114 115 Q HN 0.816 nan 8.270 nan 0.000 0.488 116 G N 0.451 109.338 108.800 0.145 0.000 2.225 116 G HA2 -0.248 3.717 3.960 0.008 0.000 0.267 116 G HA3 -0.248 3.717 3.960 0.008 0.000 0.267 116 G C -0.285 174.755 174.900 0.233 0.000 1.024 116 G CA -0.041 45.163 45.100 0.174 0.000 0.784 116 G HN 0.276 nan 8.290 nan 0.000 0.507 117 L N 0.079 121.388 121.223 0.143 0.000 2.275 117 L HA 0.385 4.730 4.340 0.008 0.000 0.288 117 L C 1.281 178.073 176.870 -0.129 0.000 1.046 117 L CA -0.757 54.111 54.840 0.047 0.000 0.805 117 L CB 1.294 43.342 42.059 -0.020 0.000 1.193 117 L HN 0.371 nan 8.230 nan 0.000 0.426 118 R N 4.187 124.498 120.500 -0.315 0.000 2.480 118 R HA 0.050 4.395 4.340 0.008 0.000 0.303 118 R C -0.307 175.678 176.300 -0.526 0.000 0.985 118 R CA 0.269 55.865 56.100 -0.839 0.000 1.051 118 R CB 0.352 30.243 30.300 -0.681 0.000 0.935 118 R HN 0.556 nan 8.270 nan 0.000 0.410 119 R N 3.080 123.238 120.500 -0.569 0.000 2.923 119 R HA 0.247 4.592 4.340 0.008 0.000 0.252 119 R C -0.492 175.567 176.300 -0.401 0.000 1.130 119 R CA -1.054 54.821 56.100 -0.375 0.000 1.043 119 R CB 1.494 31.624 30.300 -0.284 0.000 1.205 119 R HN 0.651 nan 8.270 nan 0.000 0.495 120 Q N -0.563 119.048 119.800 -0.316 0.000 2.212 120 Q HA 0.274 4.618 4.340 0.008 0.000 0.238 120 Q C 0.989 176.751 176.000 -0.396 0.000 0.955 120 Q CA -0.384 55.224 55.803 -0.324 0.000 0.906 120 Q CB 1.141 29.730 28.738 -0.247 0.000 1.215 120 Q HN 0.490 nan 8.270 nan 0.000 0.478 121 S N 0.437 115.852 115.700 -0.474 0.000 2.402 121 S HA -0.181 4.294 4.470 0.008 0.000 0.233 121 S C 1.680 175.752 174.600 -0.880 0.000 1.030 121 S CA 1.411 59.137 58.200 -0.790 0.000 1.003 121 S CB -0.502 62.158 63.200 -0.900 0.000 0.813 121 S HN 0.890 nan 8.310 nan 0.000 0.477 122 G N 1.069 109.550 108.800 -0.531 0.000 2.509 122 G HA2 -0.133 3.832 3.960 0.008 0.000 0.218 122 G HA3 -0.133 3.832 3.960 0.008 0.000 0.218 122 G C 0.749 175.510 174.900 -0.232 0.000 1.124 122 G CA 0.536 45.442 45.100 -0.324 0.000 0.776 122 G HN 0.401 nan 8.290 nan 0.000 0.547 123 D N 0.219 120.466 120.400 -0.254 0.000 2.340 123 D HA 0.109 4.754 4.640 0.008 0.000 0.220 123 D C 1.020 177.218 176.300 -0.169 0.000 1.039 123 D CA -0.174 53.720 54.000 -0.177 0.000 0.866 123 D CB 0.401 41.096 40.800 -0.176 0.000 0.913 123 D HN 0.271 nan 8.370 nan 0.000 0.523 124 I N 2.881 123.305 120.570 -0.242 0.000 2.598 124 I HA 0.025 4.200 4.170 0.008 0.000 0.284 124 I C -1.913 174.190 176.117 -0.022 0.000 1.140 124 I CA -1.392 59.816 61.300 -0.154 0.000 1.420 124 I CB 0.403 38.259 38.000 -0.240 0.000 1.387 124 I HN -0.319 nan 8.210 nan 0.000 0.553 125 P HA 0.078 nan 4.420 nan 0.000 0.269 125 P C 0.087 177.455 177.300 0.113 0.000 1.209 125 P CA -0.234 62.907 63.100 0.069 0.000 0.776 125 P CB 0.647 32.394 31.700 0.077 0.000 0.876 126 K N 0.526 120.987 120.400 0.102 0.000 2.243 126 K HA 0.080 4.405 4.320 0.008 0.000 0.201 126 K C 0.467 177.102 176.600 0.058 0.000 1.051 126 K CA 0.783 57.132 56.287 0.104 0.000 0.970 126 K CB 0.091 32.651 32.500 0.099 0.000 0.755 126 K HN 0.476 nan 8.250 nan 0.000 0.465 127 N N 0.569 119.300 118.700 0.052 0.000 2.319 127 N HA 0.123 4.868 4.740 0.008 0.000 0.305 127 N C 0.717 176.167 175.510 -0.099 0.000 1.103 127 N CA -0.237 52.813 53.050 -0.001 0.000 0.815 127 N CB 1.885 40.444 38.487 0.121 0.000 1.288 127 N HN -0.176 nan 8.380 nan 0.000 0.493 128 I N 1.421 121.805 120.570 -0.310 0.000 2.236 128 I HA -0.293 3.882 4.170 0.008 0.000 0.249 128 I C 1.812 177.712 176.117 -0.361 0.000 1.102 128 I CA 1.563 62.632 61.300 -0.385 0.000 1.365 128 I CB -0.115 37.594 38.000 -0.486 0.000 1.051 128 I HN 0.557 nan 8.210 nan 0.000 0.420 129 H N -1.546 117.539 119.070 0.025 0.000 2.533 129 H HA 0.139 4.700 4.556 0.008 0.000 0.271 129 H C 0.582 175.956 175.328 0.077 0.000 1.000 129 H CA 0.292 56.360 56.048 0.033 0.000 1.149 129 H CB -0.219 29.545 29.762 0.004 0.000 1.375 129 H HN 0.318 nan 8.280 nan 0.000 0.582 130 D N 0.758 121.246 120.400 0.146 0.000 2.349 130 D HA 0.127 4.771 4.640 0.008 0.000 0.214 130 D C 0.494 176.880 176.300 0.144 0.000 1.063 130 D CA -0.057 54.028 54.000 0.142 0.000 0.847 130 D CB 0.298 41.163 40.800 0.108 0.000 0.933 130 D HN 0.248 nan 8.370 nan 0.000 0.513 131 L N 1.642 122.968 121.223 0.171 0.000 2.513 131 L HA 0.029 4.374 4.340 0.008 0.000 0.272 131 L C 0.961 177.974 176.870 0.238 0.000 1.187 131 L CA 0.380 55.345 54.840 0.209 0.000 0.895 131 L CB 0.482 42.688 42.059 0.246 0.000 1.147 131 L HN -0.092 nan 8.230 nan 0.000 0.483 132 E N 1.956 122.227 120.200 0.118 0.000 2.373 132 E HA -0.003 4.352 4.350 0.008 0.000 0.267 132 E C -0.656 175.834 176.600 -0.182 0.000 1.032 132 E CA -0.411 55.988 56.400 -0.002 0.000 0.889 132 E CB 0.935 30.637 29.700 0.002 0.000 0.984 132 E HN 0.400 nan 8.360 nan 0.000 0.425 133 D N 2.205 122.245 120.400 -0.600 0.000 2.295 133 D HA 0.018 4.663 4.640 0.008 0.000 0.248 133 D C -1.060 175.086 176.300 -0.257 0.000 1.154 133 D CA -0.334 53.135 54.000 -0.885 0.000 0.857 133 D CB 0.680 40.398 40.800 -1.804 0.000 1.117 133 D HN 0.135 nan 8.370 nan 0.000 0.468 134 D N 4.395 124.785 120.400 -0.017 0.000 2.349 134 D HA 0.276 4.921 4.640 0.008 0.000 0.232 134 D C -1.977 174.412 176.300 0.147 0.000 1.071 134 D CA -2.386 51.702 54.000 0.147 0.000 0.832 134 D CB 2.001 43.003 40.800 0.336 0.000 1.086 134 D HN 0.147 nan 8.370 nan 0.000 0.504 135 P HA 0.019 nan 4.420 nan 0.000 0.224 135 P C 1.267 178.550 177.300 -0.029 0.000 1.157 135 P CA 0.500 63.603 63.100 0.005 0.000 0.799 135 P CB 0.041 31.667 31.700 -0.123 0.000 0.809 136 F N 0.185 120.215 119.950 0.134 0.000 2.451 136 F HA -0.068 4.464 4.527 0.008 0.000 0.299 136 F C 2.522 178.393 175.800 0.117 0.000 1.101 136 F CA 0.738 58.817 58.000 0.131 0.000 1.436 136 F CB -0.468 38.607 39.000 0.126 0.000 1.074 136 F HN -0.177 nan 8.300 nan 0.000 0.553 137 R N 0.075 120.713 120.500 0.231 0.000 2.115 137 R HA -0.048 4.297 4.340 0.008 0.000 0.226 137 R C 2.120 178.450 176.300 0.050 0.000 1.100 137 R CA 1.561 57.671 56.100 0.017 0.000 0.980 137 R CB -0.807 29.439 30.300 -0.090 0.000 0.875 137 R HN 0.007 nan 8.270 nan 0.000 0.445 138 S N 0.239 116.017 115.700 0.131 0.000 2.357 138 S HA -0.046 4.429 4.470 0.008 0.000 0.221 138 S C 1.556 176.296 174.600 0.234 0.000 1.031 138 S CA 1.045 59.335 58.200 0.151 0.000 0.982 138 S CB -0.363 62.936 63.200 0.165 0.000 0.853 138 S HN 0.308 nan 8.310 nan 0.000 0.458 139 L N 1.888 123.251 121.223 0.235 0.000 2.042 139 L HA -0.020 4.325 4.340 0.008 0.000 0.210 139 L C 2.245 179.213 176.870 0.164 0.000 1.076 139 L CA 2.001 56.949 54.840 0.180 0.000 0.749 139 L CB -0.915 41.132 42.059 -0.019 0.000 0.893 139 L HN 0.257 nan 8.230 nan 0.000 0.432 140 A N -0.768 122.160 122.820 0.179 0.000 1.929 140 A HA 0.048 4.373 4.320 0.008 0.000 0.216 140 A C 2.311 179.963 177.584 0.114 0.000 1.176 140 A CA 1.169 53.328 52.037 0.205 0.000 0.628 140 A CB -1.489 17.661 19.000 0.251 0.000 0.816 140 A HN 0.518 nan 8.150 nan 0.000 0.444 141 G N 0.140 108.962 108.800 0.037 0.000 2.672 141 G HA2 -0.168 3.797 3.960 0.008 0.000 0.218 141 G HA3 -0.168 3.797 3.960 0.008 0.000 0.218 141 G C 1.834 176.703 174.900 -0.052 0.000 1.238 141 G CA 2.098 47.167 45.100 -0.052 0.000 0.791 141 G HN 0.942 nan 8.290 nan 0.000 0.606 142 A N 0.130 122.979 122.820 0.048 0.000 1.948 142 A HA -0.034 4.291 4.320 0.008 0.000 0.220 142 A C 2.445 180.016 177.584 -0.022 0.000 1.177 142 A CA 1.713 53.794 52.037 0.073 0.000 0.636 142 A CB -0.485 18.699 19.000 0.306 0.000 0.815 142 A HN 0.410 nan 8.150 nan 0.000 0.449 143 L N -1.138 120.067 121.223 -0.031 0.000 2.083 143 L HA -0.102 4.243 4.340 0.008 0.000 0.209 143 L C 1.893 178.567 176.870 -0.327 0.000 1.083 143 L CA 0.928 55.708 54.840 -0.099 0.000 0.752 143 L CB -0.323 41.739 42.059 0.005 0.000 0.899 143 L HN 0.462 nan 8.230 nan 0.000 0.433 147 G N -0.857 107.820 108.800 -0.204 0.000 2.143 147 G HA2 0.085 4.050 3.960 0.008 0.000 0.175 147 G HA3 0.085 4.050 3.960 0.008 0.000 0.175 147 G C 1.404 176.176 174.900 -0.214 0.000 1.004 147 G CA 0.951 45.935 45.100 -0.193 0.000 0.671 147 G HN 1.574 nan 8.290 nan 0.000 0.512 148 G N -0.230 108.406 108.800 -0.274 0.000 2.408 148 G HA2 0.406 4.370 3.960 0.008 0.000 0.217 148 G HA3 0.406 4.370 3.960 0.008 0.000 0.217 148 G C 0.552 175.321 174.900 -0.218 0.000 1.150 148 G CA 1.706 46.671 45.100 -0.226 0.000 0.776 148 G HN 1.739 nan 8.290 nan 0.000 0.542 149 Y N -3.577 116.477 120.300 -0.409 0.000 2.779 149 Y HA 0.679 5.234 4.550 0.008 0.000 0.340 149 Y C -0.633 175.110 175.900 -0.262 0.000 1.252 149 Y CA -1.684 56.190 58.100 -0.376 0.000 1.072 149 Y CB 0.607 38.687 38.460 -0.633 0.000 1.343 149 Y HN 0.181 nan 8.280 nan 0.000 0.450 150 A N 2.311 125.140 122.820 0.015 0.000 2.290 150 A HA 0.475 4.800 4.320 0.008 0.000 0.310 150 A C -0.270 177.319 177.584 0.008 0.000 1.202 150 A CA -0.960 51.053 52.037 -0.040 0.000 0.837 150 A CB 0.675 19.684 19.000 0.016 0.000 1.139 150 A HN 0.635 nan 8.150 nan 0.000 0.509 151 K N 0.850 121.206 120.400 -0.074 0.000 2.518 151 K HA 0.287 4.612 4.320 0.008 0.000 0.276 151 K C -0.646 175.975 176.600 0.035 0.000 0.974 151 K CA 0.618 56.894 56.287 -0.019 0.000 0.986 151 K CB 0.449 32.920 32.500 -0.047 0.000 0.901 151 K HN 0.484 nan 8.250 nan 0.000 0.497 152 V N 2.822 122.769 119.914 0.054 0.000 3.232 152 V HA 0.128 4.253 4.120 0.008 0.000 0.303 152 V C 0.868 176.983 176.094 0.036 0.000 1.311 152 V CA -0.772 61.563 62.300 0.060 0.000 1.061 152 V CB 2.110 33.997 31.823 0.107 0.000 1.085 152 V HN 0.763 nan 8.190 nan 0.000 0.447 153 I N 0.006 120.594 120.570 0.030 0.000 2.584 153 I HA 0.165 4.340 4.170 0.008 0.000 0.255 153 I C 0.893 177.013 176.117 0.005 0.000 1.145 153 I CA 0.517 61.825 61.300 0.013 0.000 1.462 153 I CB -0.140 37.870 38.000 0.016 0.000 1.102 153 I HN 0.382 nan 8.210 nan 0.000 0.433 154 I N 4.000 124.584 120.570 0.024 0.000 3.076 154 I HA -0.097 4.078 4.170 0.008 0.000 0.321 154 I C -1.870 174.245 176.117 -0.003 0.000 1.216 154 I CA -0.339 60.978 61.300 0.028 0.000 1.460 154 I CB -0.487 37.544 38.000 0.052 0.000 1.313 154 I HN 0.143 nan 8.210 nan 0.000 0.546 155 P HA 0.161 nan 4.420 nan 0.000 0.276 155 P C -0.156 177.130 177.300 -0.023 0.000 1.230 155 P CA -0.173 62.828 63.100 -0.165 0.000 0.776 155 P CB 0.273 31.914 31.700 -0.098 0.000 0.888 156 F N -0.330 119.618 119.950 -0.004 0.000 2.999 156 F HA -0.250 4.282 4.527 0.008 0.000 0.291 156 F C 1.878 177.676 175.800 -0.004 0.000 0.824 156 F CA 0.781 58.740 58.000 -0.067 0.000 1.255 156 F CB -2.480 36.337 39.000 -0.306 0.000 1.333 156 F HN 0.275 nan 8.300 nan 0.000 0.502 157 S N -0.036 115.743 115.700 0.131 0.000 2.356 157 S HA -0.198 4.277 4.470 0.008 0.000 0.223 157 S C 1.846 176.577 174.600 0.217 0.000 1.032 157 S CA 2.137 60.433 58.200 0.160 0.000 1.005 157 S CB 0.007 63.297 63.200 0.150 0.000 0.867 157 S HN 0.582 nan 8.310 nan 0.000 0.449 158 E N 0.383 120.681 120.200 0.165 0.000 2.160 158 E HA -0.082 4.272 4.350 0.008 0.000 0.195 158 E C 1.538 178.169 176.600 0.052 0.000 0.991 158 E CA 1.313 57.784 56.400 0.118 0.000 0.810 158 E CB -0.364 29.309 29.700 -0.045 0.000 0.742 158 E HN 0.643 nan 8.360 nan 0.000 0.466 159 F N -0.035 119.954 119.950 0.065 0.000 2.325 159 F HA 0.012 4.543 4.527 0.008 0.000 0.299 159 F C 2.343 178.167 175.800 0.040 0.000 1.090 159 F CA 0.931 58.942 58.000 0.018 0.000 1.392 159 F CB -0.450 38.401 39.000 -0.249 0.000 1.053 159 F HN 0.124 nan 8.300 nan 0.000 0.521 160 G N -0.750 108.156 108.800 0.177 0.000 2.442 160 G HA2 -0.274 3.690 3.960 0.008 0.000 0.219 160 G HA3 -0.274 3.690 3.960 0.008 0.000 0.219 160 G C 1.300 176.184 174.900 -0.026 0.000 1.141 160 G CA 0.627 45.749 45.100 0.036 0.000 0.763 160 G HN 0.380 nan 8.290 nan 0.000 0.554 161 W N 0.838 122.099 121.300 -0.065 0.000 2.409 161 W HA 0.234 4.898 4.660 0.007 0.000 0.299 161 W C 3.001 179.588 176.519 0.113 0.000 1.203 161 W CA 1.019 58.324 57.345 -0.066 0.000 1.298 161 W CB -0.170 29.123 29.460 -0.278 0.000 1.127 161 W HN 0.245 nan 8.180 nan 0.000 0.528 162 A N 0.292 123.311 122.820 0.332 0.000 1.972 162 A HA -0.217 4.108 4.320 0.008 0.000 0.219 162 A C 1.644 179.348 177.584 0.200 0.000 1.169 162 A CA 2.125 54.355 52.037 0.321 0.000 0.635 162 A CB -0.759 18.423 19.000 0.302 0.000 0.810 162 A HN 0.193 nan 8.150 nan 0.000 0.446 163 D N -0.936 119.558 120.400 0.155 0.000 2.117 163 D HA -0.130 4.514 4.640 0.008 0.000 0.198 163 D C 1.635 177.949 176.300 0.024 0.000 0.982 163 D CA 1.274 55.303 54.000 0.049 0.000 0.828 163 D CB -0.583 40.238 40.800 0.035 0.000 0.967 163 D HN 0.505 nan 8.370 nan 0.000 0.464 164 F N 1.704 121.609 119.950 -0.076 0.000 2.095 164 F HA -0.163 4.368 4.527 0.006 0.000 0.298 164 F C 2.088 177.862 175.800 -0.044 0.000 1.104 164 F CA 1.265 59.215 58.000 -0.085 0.000 1.232 164 F CB -0.264 38.620 39.000 -0.192 0.000 0.987 164 F HN -0.132 nan 8.300 nan 0.000 0.475 165 L N 0.257 121.512 121.223 0.052 0.000 2.141 165 L HA -0.147 4.198 4.340 0.008 0.000 0.209 165 L C 2.655 179.366 176.870 -0.266 0.000 1.094 165 L CA 1.463 56.305 54.840 0.004 0.000 0.763 165 L CB -0.825 41.461 42.059 0.378 0.000 0.908 165 L HN 0.160 nan 8.230 nan 0.000 0.437 166 R N 0.937 121.039 120.500 -0.663 0.000 2.189 166 R HA -0.089 4.256 4.340 0.008 0.000 0.218 166 R C 1.991 177.901 176.300 -0.649 0.000 1.074 166 R CA 0.962 56.212 56.100 -1.417 0.000 0.991 166 R CB 0.025 29.592 30.300 -1.222 0.000 0.883 166 R HN 0.297 nan 8.270 nan 0.000 0.457 167 R N -0.483 119.776 120.500 -0.402 0.000 2.317 167 R HA 0.139 4.484 4.340 0.008 0.000 0.208 167 R C 1.022 177.176 176.300 -0.242 0.000 0.914 167 R CA 0.419 56.357 56.100 -0.270 0.000 1.060 167 R CB 0.412 30.572 30.300 -0.232 0.000 1.015 167 R HN 0.123 nan 8.270 nan 0.000 0.498 168 R N -0.524 119.822 120.500 -0.257 0.000 2.539 168 R HA 0.346 4.691 4.340 0.008 0.000 0.342 168 R C -0.607 175.649 176.300 -0.073 0.000 0.941 168 R CA 0.021 56.004 56.100 -0.195 0.000 1.146 168 R CB 1.226 31.324 30.300 -0.335 0.000 1.541 168 R HN -0.020 nan 8.270 nan 0.000 0.525 169 I N 0.772 121.349 120.570 0.012 0.000 2.571 169 I HA 0.118 4.292 4.170 0.008 0.000 0.289 169 I C -1.009 175.232 176.117 0.207 0.000 1.115 169 I CA -1.096 60.278 61.300 0.125 0.000 1.045 169 I CB 2.485 40.614 38.000 0.214 0.000 1.238 169 I HN -0.043 nan 8.210 nan 0.000 0.424 170 D N 5.165 125.640 120.400 0.125 0.000 2.531 170 D HA -0.022 4.623 4.640 0.008 0.000 0.239 170 D C 1.373 177.781 176.300 0.179 0.000 1.144 170 D CA 0.431 54.505 54.000 0.123 0.000 0.869 170 D CB 1.061 41.899 40.800 0.065 0.000 1.160 170 D HN 0.417 nan 8.370 nan 0.000 0.484 171 R N 2.527 123.164 120.500 0.228 0.000 2.117 171 R HA -0.176 4.169 4.340 0.008 0.000 0.243 171 R C 0.826 177.170 176.300 0.073 0.000 1.143 171 R CA 1.799 58.028 56.100 0.216 0.000 0.968 171 R CB 0.030 30.463 30.300 0.221 0.000 0.863 171 R HN 0.636 nan 8.270 nan 0.000 0.444 172 D N 0.633 121.073 120.400 0.067 0.000 2.097 172 D HA -0.195 4.449 4.640 0.008 0.000 0.197 172 D C 1.864 178.181 176.300 0.027 0.000 0.984 172 D CA 0.594 54.618 54.000 0.041 0.000 0.826 172 D CB -0.454 40.369 40.800 0.039 0.000 0.973 172 D HN 0.136 nan 8.370 nan 0.000 0.460 173 L N 1.021 122.261 121.223 0.028 0.000 2.013 173 L HA -0.158 4.187 4.340 0.008 0.000 0.212 173 L C 2.234 179.096 176.870 -0.013 0.000 1.073 173 L CA 1.343 56.190 54.840 0.012 0.000 0.753 173 L CB -0.753 41.314 42.059 0.013 0.000 0.890 173 L HN 0.134 nan 8.230 nan 0.000 0.432 174 L N -0.379 120.818 121.223 -0.044 0.000 2.012 174 L HA -0.269 4.076 4.340 0.008 0.000 0.210 174 L C 2.586 179.442 176.870 -0.024 0.000 1.073 174 L CA 2.058 56.826 54.840 -0.119 0.000 0.748 174 L CB -0.213 41.660 42.059 -0.310 0.000 0.891 174 L HN 0.386 nan 8.230 nan 0.000 0.431 175 S N -0.855 114.839 115.700 -0.009 0.000 2.402 175 S HA -0.163 4.312 4.470 0.008 0.000 0.229 175 S C 1.360 175.990 174.600 0.049 0.000 1.021 175 S CA 1.291 59.508 58.200 0.028 0.000 0.974 175 S CB -0.287 62.927 63.200 0.024 0.000 0.800 175 S HN 0.466 nan 8.310 nan 0.000 0.484 176 D N 0.833 121.257 120.400 0.040 0.000 2.213 176 D HA 0.143 4.788 4.640 0.008 0.000 0.205 176 D C 0.510 176.843 176.300 0.055 0.000 0.961 176 D CA 0.720 54.745 54.000 0.042 0.000 0.853 176 D CB 0.227 41.045 40.800 0.031 0.000 0.967 176 D HN 0.326 nan 8.370 nan 0.000 0.496 177 S N -0.661 115.075 115.700 0.060 0.000 2.673 177 S HA 0.186 4.661 4.470 0.008 0.000 0.256 177 S C -0.191 174.456 174.600 0.078 0.000 1.141 177 S CA -0.730 57.512 58.200 0.070 0.000 1.109 177 S CB -0.393 62.829 63.200 0.037 0.000 1.101 177 S HN 0.017 nan 8.310 nan 0.000 0.471 178 F N 3.966 123.906 119.950 -0.017 0.000 2.149 178 F HA 0.072 4.605 4.527 0.009 0.000 0.294 178 F C 1.690 177.482 175.800 -0.014 0.000 1.095 178 F CA 1.661 59.646 58.000 -0.024 0.000 1.276 178 F CB 0.018 39.004 39.000 -0.023 0.000 1.023 178 F HN 0.567 nan 8.300 nan 0.000 0.480 179 D N 0.540 121.033 120.400 0.155 0.000 2.116 179 D HA -0.224 4.421 4.640 0.008 0.000 0.193 179 D C 1.840 178.114 176.300 -0.042 0.000 0.998 179 D CA 1.767 55.798 54.000 0.052 0.000 0.836 179 D CB -0.684 40.162 40.800 0.077 0.000 0.951 179 D HN 0.317 nan 8.370 nan 0.000 0.449 180 D N 0.492 120.874 120.400 -0.030 0.000 2.104 180 D HA -0.130 4.515 4.640 0.008 0.000 0.194 180 D C 2.063 178.309 176.300 -0.089 0.000 0.994 180 D CA 1.503 55.478 54.000 -0.042 0.000 0.830 180 D CB -0.379 40.411 40.800 -0.017 0.000 0.959 180 D HN 0.183 nan 8.370 nan 0.000 0.452 181 A N 0.957 123.677 122.820 -0.166 0.000 1.902 181 A HA -0.130 4.194 4.320 0.008 0.000 0.217 181 A C 2.335 179.780 177.584 -0.232 0.000 1.181 181 A CA 0.863 52.774 52.037 -0.210 0.000 0.623 181 A CB -0.794 18.012 19.000 -0.323 0.000 0.818 181 A HN 0.245 nan 8.150 nan 0.000 0.443 182 L N -0.844 120.171 121.223 -0.347 0.000 2.056 182 L HA -0.177 4.168 4.340 0.008 0.000 0.207 182 L C 3.002 179.817 176.870 -0.092 0.000 1.078 182 L CA 1.372 56.067 54.840 -0.242 0.000 0.749 182 L CB -0.574 41.352 42.059 -0.221 0.000 0.901 182 L HN 0.461 nan 8.230 nan 0.000 0.433 183 A N -0.235 122.546 122.820 -0.065 0.000 1.917 183 A HA -0.283 4.042 4.320 0.008 0.000 0.219 183 A C 2.035 179.619 177.584 -0.000 0.000 1.182 183 A CA 2.004 54.028 52.037 -0.021 0.000 0.633 183 A CB -0.565 18.428 19.000 -0.012 0.000 0.819 183 A HN 0.540 nan 8.150 nan 0.000 0.448 184 E N -0.031 120.165 120.200 -0.006 0.000 2.077 184 E HA 0.001 4.356 4.350 0.008 0.000 0.193 184 E C 1.435 178.075 176.600 0.067 0.000 0.989 184 E CA 0.422 56.838 56.400 0.026 0.000 0.800 184 E CB -0.349 29.361 29.700 0.017 0.000 0.746 184 E HN 0.668 nan 8.360 nan 0.000 0.452 188 L N 1.486 122.849 121.223 0.234 0.000 2.056 188 L HA 0.085 4.430 4.340 0.008 0.000 0.207 188 L C 2.504 179.656 176.870 0.470 0.000 1.078 188 L CA 1.600 56.654 54.840 0.357 0.000 0.749 188 L CB -0.449 41.852 42.059 0.403 0.000 0.901 188 L HN 0.403 nan 8.230 nan 0.000 0.433 189 A N -0.240 122.857 122.820 0.461 0.000 1.958 189 A HA -0.214 4.110 4.320 0.008 0.000 0.221 189 A C 2.093 179.896 177.584 0.364 0.000 1.178 189 A CA 1.682 54.012 52.037 0.488 0.000 0.642 189 A CB -0.292 18.867 19.000 0.266 0.000 0.816 189 A HN 0.235 nan 8.150 nan 0.000 0.453 190 K N 0.418 120.958 120.400 0.234 0.000 2.404 190 K HA 0.080 4.405 4.320 0.008 0.000 0.194 190 K C 0.582 177.386 176.600 0.340 0.000 1.023 190 K CA 0.636 57.002 56.287 0.132 0.000 1.094 190 K CB -0.060 32.467 32.500 0.044 0.000 0.841 190 K HN 0.621 nan 8.250 nan 0.000 0.523 191 S N 0.289 116.262 115.700 0.456 0.000 2.608 191 S HA 0.252 4.727 4.470 0.008 0.000 0.291 191 S C 1.133 175.967 174.600 0.389 0.000 1.146 191 S CA -0.842 57.576 58.200 0.364 0.000 1.043 191 S CB 1.968 65.330 63.200 0.269 0.000 1.037 191 S HN 0.272 nan 8.310 nan 0.000 0.520 192 R N 1.114 121.749 120.500 0.225 0.000 2.200 192 R HA -0.064 4.281 4.340 0.008 0.000 0.234 192 R C 1.457 177.712 176.300 -0.075 0.000 1.127 192 R CA 1.440 57.543 56.100 0.004 0.000 0.989 192 R CB -0.560 29.740 30.300 -0.000 0.000 0.869 192 R HN 0.769 nan 8.270 nan 0.000 0.459 193 E N 1.132 121.374 120.200 0.070 0.000 2.118 193 E HA -0.154 4.200 4.350 0.008 0.000 0.195 193 E C 1.659 178.300 176.600 0.068 0.000 0.992 193 E CA 1.341 57.818 56.400 0.129 0.000 0.804 193 E CB -0.043 29.818 29.700 0.269 0.000 0.741 193 E HN 0.575 nan 8.360 nan 0.000 0.458 194 A N 0.776 123.516 122.820 -0.132 0.000 2.238 194 A HA -0.023 4.302 4.320 0.008 0.000 0.208 194 A C 1.773 178.776 177.584 -0.968 0.000 1.177 194 A CA 0.006 51.633 52.037 -0.682 0.000 0.804 194 A CB -0.238 18.558 19.000 -0.339 0.000 0.823 194 A HN 0.048 nan 8.150 nan 0.000 0.482 195 R N 0.258 120.155 120.500 -1.004 0.000 2.200 195 R HA -0.178 4.167 4.340 0.008 0.000 0.234 195 R C 1.620 177.483 176.300 -0.729 0.000 1.127 195 R CA 1.678 56.942 56.100 -1.394 0.000 0.989 195 R CB -0.294 29.371 30.300 -1.058 0.000 0.869 195 R HN 0.931 nan 8.270 nan 0.000 0.459 196 H N -1.327 117.428 119.070 -0.525 0.000 2.551 196 H HA 0.122 4.682 4.556 0.007 0.000 0.266 196 H C 0.621 175.752 175.328 -0.328 0.000 0.964 196 H CA -0.189 55.651 56.048 -0.346 0.000 1.180 196 H CB -0.332 29.262 29.762 -0.279 0.000 1.408 196 H HN 0.067 nan 8.280 nan 0.000 0.563 197 L N 3.585 124.180 121.223 -1.046 0.000 2.439 197 L HA 0.195 4.540 4.340 0.008 0.000 0.269 197 L C -1.788 174.926 176.870 -0.259 0.000 1.179 197 L CA -1.937 52.401 54.840 -0.837 0.000 0.828 197 L CB 0.479 41.631 42.059 -1.511 0.000 1.106 197 L HN 0.041 nan 8.230 nan 0.000 0.467 198 P HA 0.021 nan 4.420 nan 0.000 0.263 198 P C 0.585 178.066 177.300 0.300 0.000 1.195 198 P CA 0.474 63.631 63.100 0.095 0.000 0.762 198 P CB 0.859 32.623 31.700 0.107 0.000 0.799 199 G N 1.961 110.928 108.800 0.279 0.000 2.141 199 G HA2 -0.235 3.729 3.960 0.008 0.000 0.242 199 G HA3 -0.235 3.729 3.960 0.008 0.000 0.242 199 G C -0.214 174.899 174.900 0.355 0.000 0.982 199 G CA -0.291 44.995 45.100 0.310 0.000 0.662 199 G HN 0.573 nan 8.290 nan 0.000 0.527 200 W N -0.063 121.357 121.300 0.200 0.000 2.158 200 W HA 0.520 5.183 4.660 0.004 0.000 0.339 200 W C 0.365 176.954 176.519 0.117 0.000 1.294 200 W CA 0.286 57.752 57.345 0.201 0.000 1.231 200 W CB 0.855 30.347 29.460 0.054 0.000 1.143 200 W HN 0.466 nan 8.180 nan 0.000 0.571 201 C N 6.877 125.688 119.300 -0.815 0.000 3.418 201 C HA 0.686 5.151 4.460 0.008 0.000 0.238 201 C C 0.334 174.641 174.990 -1.137 0.000 1.205 201 C CA 0.042 58.653 59.018 -0.678 0.000 1.376 201 C CB -1.105 26.428 27.740 -0.345 0.000 1.826 201 C HN 0.848 nan 8.230 nan 0.000 0.513 202 G N 1.467 109.194 108.800 -1.788 0.000 2.949 202 G HA2 0.624 4.588 3.960 0.008 0.000 0.285 202 G HA3 0.624 4.588 3.960 0.008 0.000 0.285 202 G C -1.028 173.578 174.900 -0.491 0.000 1.395 202 G CA -0.354 44.068 45.100 -1.130 0.000 0.901 202 G HN 0.328 nan 8.290 nan 0.000 0.519 203 V N 1.193 121.047 119.914 -0.100 0.000 2.521 203 V HA 0.133 4.258 4.120 0.008 0.000 0.286 203 V C 0.675 176.904 176.094 0.225 0.000 1.034 203 V CA 0.157 62.481 62.300 0.041 0.000 1.045 203 V CB 0.679 32.535 31.823 0.055 0.000 0.974 203 V HN 0.709 nan 8.190 nan 0.000 0.480 204 E N 0.000 120.323 120.200 0.204 0.000 2.725 204 E HA 0.000 4.355 4.350 0.008 0.000 0.291 204 E CA 0.000 56.556 56.400 0.261 0.000 0.976 204 E CB 0.000 29.821 29.700 0.202 0.000 0.812 204 E HN 0.000 nan 8.360 nan 0.000 0.440