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 1vaj_1_A DATA FIRST_RESID 3 DATA SEQUENCE FKIKDEWGEF LVRLARRAIE EYLKTGKEIE PPKDTPPELW EKXGVFVTLN DATA SEQUENCE RYNVPPQTAL RGCIGFPTPI YPLVEATIKA AIYSAVDDPR FPPVKLEEXD DATA SEQUENCE NLVVEVSVLT PPELIEGPPE ERPRKIKVGR DGLIVEKGIY SGLLLPQVPV DATA SEQUENCE EWGWDEEEFL AETCWKAGLP PDCWLDEDTK VYKFTAEIFE EEYPRGPIKR DATA SEQUENCE KPL 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.844 175.800 0.074 0.000 0.967 3 F CA 0.000 58.032 58.000 0.054 0.000 1.383 3 F CB 0.000 39.023 39.000 0.039 0.000 1.145 4 K N 2.248 122.844 120.400 0.326 0.000 2.186 4 K HA 0.189 4.508 4.320 -0.000 0.000 0.202 4 K C 0.381 177.184 176.600 0.339 0.000 1.052 4 K CA 0.933 57.386 56.287 0.276 0.000 0.965 4 K CB 0.443 33.093 32.500 0.249 0.000 0.746 4 K HN 0.371 nan 8.250 nan 0.000 0.457 5 I N 3.494 124.273 120.570 0.350 0.000 2.328 5 I HA 0.179 4.349 4.170 -0.000 0.000 0.287 5 I C -0.382 175.821 176.117 0.144 0.000 1.012 5 I CA -0.572 60.974 61.300 0.410 0.000 1.195 5 I CB 1.224 39.505 38.000 0.468 0.000 1.350 5 I HN 0.049 nan 8.210 nan 0.000 0.464 6 K N 4.203 124.414 120.400 -0.315 0.000 2.380 6 K HA -0.013 4.307 4.320 -0.000 0.000 0.267 6 K C 0.616 177.022 176.600 -0.323 0.000 0.990 6 K CA -0.334 55.622 56.287 -0.551 0.000 0.946 6 K CB 1.025 32.744 32.500 -1.301 0.000 0.937 6 K HN 0.376 nan 8.250 nan 0.000 0.491 7 D N 2.456 122.731 120.400 -0.208 0.000 2.133 7 D HA -0.163 4.476 4.640 -0.000 0.000 0.195 7 D C 1.384 177.565 176.300 -0.199 0.000 0.997 7 D CA 1.575 55.506 54.000 -0.116 0.000 0.840 7 D CB 0.091 40.861 40.800 -0.049 0.000 0.947 7 D HN 0.504 nan 8.370 nan 0.000 0.452 8 E N -0.245 119.833 120.200 -0.203 0.000 2.118 8 E HA -0.165 4.185 4.350 -0.000 0.000 0.195 8 E C 1.989 178.620 176.600 0.051 0.000 0.992 8 E CA 0.773 57.120 56.400 -0.089 0.000 0.804 8 E CB -0.301 29.345 29.700 -0.089 0.000 0.741 8 E HN 0.436 nan 8.360 nan 0.000 0.458 9 W N 0.340 121.534 121.300 -0.177 0.000 2.418 9 W HA 0.192 4.852 4.660 0.000 0.000 0.292 9 W C 2.355 178.687 176.519 -0.312 0.000 1.213 9 W CA 0.916 58.152 57.345 -0.183 0.000 1.283 9 W CB -1.291 28.069 29.460 -0.166 0.000 1.119 9 W HN 0.188 nan 8.180 nan 0.000 0.542 10 G N 0.539 109.001 108.800 -0.563 0.000 2.402 10 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.216 10 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.216 10 G C 1.383 175.959 174.900 -0.540 0.000 1.162 10 G CA 1.024 45.311 45.100 -1.355 0.000 0.777 10 G HN 0.294 nan 8.290 nan 0.000 0.539 11 E N -0.362 119.662 120.200 -0.292 0.000 2.051 11 E HA -0.111 4.239 4.350 -0.000 0.000 0.192 11 E C 2.037 178.613 176.600 -0.041 0.000 0.991 11 E CA 0.886 57.224 56.400 -0.103 0.000 0.799 11 E CB -0.274 29.399 29.700 -0.045 0.000 0.748 11 E HN 0.450 nan 8.360 nan 0.000 0.449 12 F N 1.553 121.435 119.950 -0.113 0.000 2.095 12 F HA -0.223 4.304 4.527 -0.000 0.000 0.298 12 F C 1.893 177.629 175.800 -0.107 0.000 1.104 12 F CA 1.452 59.402 58.000 -0.083 0.000 1.232 12 F CB -0.168 38.803 39.000 -0.049 0.000 0.987 12 F HN -0.087 nan 8.300 nan 0.000 0.475 13 L N -0.585 120.613 121.223 -0.043 0.000 2.046 13 L HA -0.220 4.119 4.340 -0.000 0.000 0.208 13 L C 2.379 179.141 176.870 -0.180 0.000 1.077 13 L CA 1.053 55.809 54.840 -0.141 0.000 0.747 13 L CB -0.875 41.174 42.059 -0.017 0.000 0.896 13 L HN 0.053 nan 8.230 nan 0.000 0.432 14 V N -0.222 119.616 119.914 -0.126 0.000 2.343 14 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 14 V C 2.620 178.629 176.094 -0.141 0.000 1.051 14 V CA 1.694 63.941 62.300 -0.090 0.000 1.036 14 V CB -0.615 31.186 31.823 -0.037 0.000 0.654 14 V HN 0.406 nan 8.190 nan 0.000 0.451 15 R N -0.553 119.835 120.500 -0.186 0.000 2.096 15 R HA -0.143 4.196 4.340 -0.000 0.000 0.235 15 R C 2.250 178.398 176.300 -0.253 0.000 1.127 15 R CA 1.443 57.423 56.100 -0.199 0.000 0.968 15 R CB -0.576 29.606 30.300 -0.196 0.000 0.861 15 R HN 0.370 nan 8.270 nan 0.000 0.440 16 L N 0.920 121.907 121.223 -0.394 0.000 2.046 16 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 16 L C 2.276 179.000 176.870 -0.245 0.000 1.077 16 L CA 1.904 56.498 54.840 -0.410 0.000 0.747 16 L CB -0.606 41.080 42.059 -0.622 0.000 0.896 16 L HN 0.123 nan 8.230 nan 0.000 0.432 17 A N -0.280 122.422 122.820 -0.196 0.000 1.877 17 A HA -0.267 4.053 4.320 -0.000 0.000 0.216 17 A C 2.544 180.068 177.584 -0.100 0.000 1.186 17 A CA 1.901 53.861 52.037 -0.128 0.000 0.620 17 A CB -0.697 18.251 19.000 -0.086 0.000 0.822 17 A HN 0.533 nan 8.150 nan 0.000 0.443 18 R N -0.535 119.906 120.500 -0.099 0.000 2.073 18 R HA -0.157 4.183 4.340 -0.000 0.000 0.234 18 R C 2.414 178.674 176.300 -0.068 0.000 1.134 18 R CA 1.784 57.840 56.100 -0.073 0.000 0.952 18 R CB -0.315 29.938 30.300 -0.079 0.000 0.850 18 R HN 0.511 nan 8.270 nan 0.000 0.433 19 R N 0.016 120.459 120.500 -0.094 0.000 2.081 19 R HA -0.104 4.236 4.340 -0.000 0.000 0.235 19 R C 2.157 178.424 176.300 -0.056 0.000 1.131 19 R CA 1.597 57.649 56.100 -0.079 0.000 0.960 19 R CB -0.338 29.898 30.300 -0.108 0.000 0.856 19 R HN 0.358 nan 8.270 nan 0.000 0.436 20 A N 0.800 123.574 122.820 -0.076 0.000 1.902 20 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 20 A C 2.137 179.723 177.584 0.004 0.000 1.181 20 A CA 1.477 53.482 52.037 -0.054 0.000 0.623 20 A CB -0.483 18.454 19.000 -0.104 0.000 0.818 20 A HN 0.372 nan 8.150 nan 0.000 0.443 21 I N -0.533 120.034 120.570 -0.005 0.000 2.202 21 I HA -0.239 3.931 4.170 -0.000 0.000 0.242 21 I C 2.513 178.679 176.117 0.082 0.000 1.091 21 I CA 1.592 62.918 61.300 0.044 0.000 1.368 21 I CB -0.475 37.535 38.000 0.016 0.000 1.058 21 I HN 0.427 nan 8.210 nan 0.000 0.410 22 E N 0.407 120.627 120.200 0.033 0.000 2.072 22 E HA -0.272 4.078 4.350 -0.000 0.000 0.191 22 E C 1.997 178.613 176.600 0.027 0.000 0.985 22 E CA 1.185 57.600 56.400 0.025 0.000 0.801 22 E CB -0.082 29.617 29.700 -0.002 0.000 0.750 22 E HN 0.327 nan 8.360 nan 0.000 0.452 23 E N 0.699 120.916 120.200 0.028 0.000 2.072 23 E HA -0.215 4.135 4.350 -0.000 0.000 0.191 23 E C 1.796 178.418 176.600 0.037 0.000 0.985 23 E CA 1.078 57.490 56.400 0.020 0.000 0.801 23 E CB -0.382 29.327 29.700 0.015 0.000 0.750 23 E HN 0.347 nan 8.360 nan 0.000 0.452 24 Y N 0.628 120.914 120.300 -0.024 0.000 2.145 24 Y HA -0.135 4.415 4.550 -0.000 0.000 0.286 24 Y C 1.899 177.798 175.900 -0.003 0.000 1.145 24 Y CA 1.871 59.963 58.100 -0.013 0.000 1.148 24 Y CB -0.232 38.221 38.460 -0.012 0.000 0.981 24 Y HN 0.058 nan 8.280 nan 0.000 0.507 25 L N -0.103 121.133 121.223 0.023 0.000 2.191 25 L HA -0.211 4.129 4.340 -0.000 0.000 0.212 25 L C 2.313 179.122 176.870 -0.100 0.000 1.103 25 L CA 1.499 56.314 54.840 -0.043 0.000 0.769 25 L CB -0.434 41.655 42.059 0.050 0.000 0.908 25 L HN 0.204 nan 8.230 nan 0.000 0.438 26 K N -0.644 119.710 120.400 -0.078 0.000 2.067 26 K HA -0.048 4.272 4.320 -0.000 0.000 0.203 26 K C 1.879 178.422 176.600 -0.096 0.000 1.048 26 K CA 1.754 58.000 56.287 -0.068 0.000 0.954 26 K CB 0.051 32.528 32.500 -0.038 0.000 0.737 26 K HN 0.349 nan 8.250 nan 0.000 0.444 27 T N -3.927 110.556 114.554 -0.119 0.000 3.040 27 T HA 0.228 4.578 4.350 -0.000 0.000 0.266 27 T C 1.240 175.836 174.700 -0.175 0.000 1.005 27 T CA 0.421 62.453 62.100 -0.114 0.000 0.906 27 T CB 0.976 69.805 68.868 -0.064 0.000 1.082 27 T HN 0.308 nan 8.240 nan 0.000 0.531 28 G N 1.712 110.303 108.800 -0.349 0.000 2.168 28 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.263 28 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.263 28 G C -0.063 174.722 174.900 -0.193 0.000 0.977 28 G CA 0.431 45.223 45.100 -0.513 0.000 0.659 28 G HN 0.687 nan 8.290 nan 0.000 0.533 29 K N 0.388 120.751 120.400 -0.062 0.000 2.110 29 K HA 0.482 4.802 4.320 -0.000 0.000 0.263 29 K C -0.062 176.633 176.600 0.158 0.000 0.975 29 K CA -0.552 55.770 56.287 0.057 0.000 0.895 29 K CB 1.505 34.016 32.500 0.018 0.000 1.060 29 K HN 0.274 nan 8.250 nan 0.000 0.448 30 E N 4.441 124.720 120.200 0.133 0.000 2.081 30 E HA 0.127 4.477 4.350 -0.000 0.000 0.276 30 E C -0.069 176.543 176.600 0.021 0.000 0.950 30 E CA -0.609 55.840 56.400 0.081 0.000 0.776 30 E CB 0.502 30.217 29.700 0.025 0.000 1.094 30 E HN 0.502 nan 8.360 nan 0.000 0.402 31 I N 0.916 121.488 120.570 0.003 0.000 3.045 31 I HA 0.112 4.282 4.170 -0.000 0.000 0.288 31 I C -0.020 176.079 176.117 -0.029 0.000 1.238 31 I CA -0.165 61.127 61.300 -0.014 0.000 1.396 31 I CB 0.519 38.500 38.000 -0.031 0.000 1.355 31 I HN 0.463 nan 8.210 nan 0.000 0.601 32 E N 3.683 123.878 120.200 -0.009 0.000 2.232 32 E HA 0.427 4.777 4.350 -0.000 0.000 0.265 32 E C -2.383 174.219 176.600 0.003 0.000 1.001 32 E CA -1.962 54.442 56.400 0.007 0.000 0.870 32 E CB 0.680 30.408 29.700 0.048 0.000 1.175 32 E HN 0.505 nan 8.360 nan 0.000 0.407 33 P HA 0.031 nan 4.420 nan 0.000 0.264 33 P C -2.382 174.980 177.300 0.104 0.000 1.193 33 P CA -0.691 62.401 63.100 -0.014 0.000 0.763 33 P CB -0.126 31.484 31.700 -0.150 0.000 0.810 34 P HA -0.003 nan 4.420 nan 0.000 0.271 34 P C 0.661 178.061 177.300 0.167 0.000 1.218 34 P CA -0.227 62.955 63.100 0.138 0.000 0.780 34 P CB 0.875 32.672 31.700 0.162 0.000 0.901 35 K N 2.273 122.749 120.400 0.127 0.000 2.152 35 K HA -0.171 4.149 4.320 -0.000 0.000 0.206 35 K C 0.730 177.387 176.600 0.096 0.000 1.048 35 K CA 1.817 58.171 56.287 0.113 0.000 0.933 35 K CB -1.213 31.329 32.500 0.069 0.000 0.721 35 K HN 0.472 nan 8.250 nan 0.000 0.447 36 D N 1.189 121.642 120.400 0.089 0.000 2.336 36 D HA -0.038 4.602 4.640 -0.000 0.000 0.229 36 D C -0.361 175.908 176.300 -0.052 0.000 1.061 36 D CA -0.026 53.999 54.000 0.043 0.000 0.875 36 D CB -0.638 40.202 40.800 0.066 0.000 0.904 36 D HN -0.069 nan 8.370 nan 0.000 0.525 37 T N 2.951 117.490 114.554 -0.024 0.000 2.871 37 T HA 0.124 4.474 4.350 -0.000 0.000 0.296 37 T C -2.337 172.168 174.700 -0.326 0.000 0.998 37 T CA -0.584 61.343 62.100 -0.288 0.000 1.162 37 T CB 0.795 69.613 68.868 -0.083 0.000 0.947 37 T HN 0.097 nan 8.240 nan 0.000 0.536 38 P HA 0.113 nan 4.420 nan 0.000 0.264 38 P C -1.835 175.264 177.300 -0.334 0.000 1.193 38 P CA -1.256 61.562 63.100 -0.471 0.000 0.763 38 P CB 0.300 31.518 31.700 -0.803 0.000 0.810 39 P HA -0.240 nan 4.420 nan 0.000 0.216 39 P C 0.988 178.247 177.300 -0.068 0.000 1.154 39 P CA 1.593 64.698 63.100 0.008 0.000 0.865 39 P CB -0.030 31.660 31.700 -0.016 0.000 0.789 40 E N -1.143 118.877 120.200 -0.300 0.000 2.267 40 E HA -0.126 4.224 4.350 -0.000 0.000 0.197 40 E C 1.402 177.766 176.600 -0.392 0.000 0.998 40 E CA 0.723 56.903 56.400 -0.367 0.000 0.830 40 E CB -0.999 28.313 29.700 -0.647 0.000 0.751 40 E HN 0.173 nan 8.360 nan 0.000 0.491 41 L N -1.247 119.672 121.223 -0.507 0.000 2.599 41 L HA 0.043 4.383 4.340 -0.000 0.000 0.230 41 L C 0.822 177.485 176.870 -0.346 0.000 1.141 41 L CA 0.646 55.220 54.840 -0.443 0.000 0.877 41 L CB -0.612 41.112 42.059 -0.558 0.000 1.009 41 L HN 0.258 nan 8.230 nan 0.000 0.447 42 W N -0.239 120.953 121.300 -0.180 0.000 3.197 42 W HA 0.119 4.779 4.660 -0.000 0.000 0.274 42 W C 1.275 177.745 176.519 -0.080 0.000 1.297 42 W CA -0.310 56.969 57.345 -0.110 0.000 1.662 42 W CB 0.326 29.725 29.460 -0.102 0.000 1.106 42 W HN 0.052 nan 8.180 nan 0.000 0.663 43 E N 1.999 122.251 120.200 0.088 0.000 2.392 43 E HA 0.022 4.372 4.350 -0.000 0.000 0.264 43 E C 0.331 176.955 176.600 0.039 0.000 1.024 43 E CA 0.065 56.500 56.400 0.058 0.000 0.903 43 E CB 0.661 30.377 29.700 0.027 0.000 0.963 43 E HN -0.001 nan 8.360 nan 0.000 0.432 47 V N 0.680 120.736 119.914 0.236 0.000 3.077 47 V HA 0.861 4.981 4.120 -0.000 0.000 0.299 47 V C -1.824 174.401 176.094 0.218 0.000 1.276 47 V CA -0.950 61.503 62.300 0.255 0.000 0.993 47 V CB 2.073 33.995 31.823 0.166 0.000 1.076 47 V HN 0.800 nan 8.190 nan 0.000 0.434 48 F N 3.568 123.583 119.950 0.109 0.000 2.551 48 F HA 0.792 5.319 4.527 0.000 0.000 0.316 48 F C -0.169 175.677 175.800 0.076 0.000 1.089 48 F CA -0.681 57.368 58.000 0.081 0.000 0.915 48 F CB 2.447 41.504 39.000 0.095 0.000 1.186 48 F HN 0.297 nan 8.300 nan 0.000 0.456 49 V N 2.134 122.151 119.914 0.172 0.000 2.487 49 V HA 0.565 4.685 4.120 -0.000 0.000 0.298 49 V C -0.547 175.630 176.094 0.139 0.000 1.028 49 V CA -0.563 61.809 62.300 0.121 0.000 0.860 49 V CB 1.958 33.804 31.823 0.038 0.000 0.991 49 V HN 0.796 nan 8.190 nan 0.000 0.427 50 T N 6.302 120.932 114.554 0.126 0.000 2.829 50 T HA 0.666 5.016 4.350 -0.000 0.000 0.280 50 T C -0.542 174.194 174.700 0.060 0.000 0.999 50 T CA -0.405 61.761 62.100 0.109 0.000 0.983 50 T CB 1.243 70.179 68.868 0.112 0.000 0.968 50 T HN 0.355 nan 8.240 nan 0.000 0.446 51 L N 3.934 125.179 121.223 0.037 0.000 2.305 51 L HA 0.544 4.884 4.340 -0.000 0.000 0.284 51 L C -0.142 176.719 176.870 -0.015 0.000 1.013 51 L CA -0.933 53.913 54.840 0.010 0.000 0.819 51 L CB 1.046 43.105 42.059 0.000 0.000 1.227 51 L HN 0.499 nan 8.230 nan 0.000 0.417 52 N N 2.954 121.655 118.700 0.002 0.000 2.284 52 N HA 0.408 5.148 4.740 -0.000 0.000 0.300 52 N C -0.699 174.823 175.510 0.020 0.000 1.047 52 N CA -0.807 52.240 53.050 -0.005 0.000 0.821 52 N CB 2.407 40.901 38.487 0.011 0.000 1.337 52 N HN 0.449 nan 8.380 nan 0.000 0.482 53 R N 1.154 121.652 120.500 -0.003 0.000 2.489 53 R HA 0.047 4.387 4.340 -0.000 0.000 0.287 53 R C -0.340 176.002 176.300 0.069 0.000 1.053 53 R CA -0.049 56.066 56.100 0.025 0.000 1.036 53 R CB 0.343 30.636 30.300 -0.013 0.000 0.966 53 R HN 0.488 nan 8.270 nan 0.000 0.432 54 Y N 2.512 122.805 120.300 -0.012 0.000 2.304 54 Y HA -0.020 4.530 4.550 -0.000 0.000 0.327 54 Y C 0.778 176.674 175.900 -0.006 0.000 1.209 54 Y CA -0.323 57.776 58.100 -0.000 0.000 1.299 54 Y CB 0.654 39.128 38.460 0.024 0.000 1.249 54 Y HN 0.847 nan 8.280 nan 0.000 0.519 55 N N 1.525 119.676 118.700 -0.915 0.000 2.780 55 N HA -0.166 4.574 4.740 -0.000 0.000 0.248 55 N C -1.485 173.851 175.510 -0.290 0.000 1.102 55 N CA 0.518 53.174 53.050 -0.657 0.000 0.697 55 N CB -0.680 37.498 38.487 -0.515 0.000 1.028 55 N HN 0.465 nan 8.380 nan 0.000 0.554 56 V N -3.437 116.345 119.914 -0.221 0.000 3.078 56 V HA 0.799 4.919 4.120 -0.000 0.000 0.311 56 V C -2.456 173.560 176.094 -0.130 0.000 1.138 56 V CA -1.788 60.432 62.300 -0.133 0.000 1.007 56 V CB 1.683 33.455 31.823 -0.085 0.000 1.045 56 V HN -0.170 nan 8.190 nan 0.000 0.432 57 P HA 0.207 nan 4.420 nan 0.000 0.262 57 P C -1.970 175.250 177.300 -0.133 0.000 1.182 57 P CA -0.776 62.255 63.100 -0.115 0.000 0.761 57 P CB 0.239 31.884 31.700 -0.092 0.000 0.795 58 P HA -0.245 nan 4.420 nan 0.000 0.216 58 P C 0.917 178.067 177.300 -0.250 0.000 1.154 58 P CA 1.808 64.791 63.100 -0.195 0.000 0.865 58 P CB -0.001 31.566 31.700 -0.223 0.000 0.789 59 Q N -0.614 118.978 119.800 -0.348 0.000 2.541 59 Q HA -0.051 4.289 4.340 -0.000 0.000 0.215 59 Q C 1.560 177.510 176.000 -0.083 0.000 0.977 59 Q CA 1.603 57.116 55.803 -0.484 0.000 0.934 59 Q CB -0.588 27.733 28.738 -0.695 0.000 0.988 59 Q HN 0.448 nan 8.270 nan 0.000 0.521 60 T N -5.062 109.459 114.554 -0.054 0.000 3.040 60 T HA 0.422 4.772 4.350 -0.000 0.000 0.266 60 T C 1.528 176.223 174.700 -0.008 0.000 1.005 60 T CA 0.244 62.356 62.100 0.020 0.000 0.906 60 T CB 0.557 69.429 68.868 0.007 0.000 1.082 60 T HN 0.145 nan 8.240 nan 0.000 0.531 61 A N 1.604 124.399 122.820 -0.041 0.000 1.970 61 A HA 0.376 4.695 4.320 -0.000 0.000 0.216 61 A C 1.205 178.749 177.584 -0.067 0.000 1.170 61 A CA 0.008 52.014 52.037 -0.052 0.000 0.645 61 A CB -0.498 18.468 19.000 -0.057 0.000 0.816 61 A HN 0.507 nan 8.150 nan 0.000 0.447 62 L N 0.774 121.969 121.223 -0.046 0.000 2.700 62 L HA -0.010 4.330 4.340 -0.000 0.000 0.276 62 L C 1.090 177.755 176.870 -0.341 0.000 1.200 62 L CA 0.999 55.787 54.840 -0.087 0.000 0.951 62 L CB 0.255 42.345 42.059 0.051 0.000 1.226 62 L HN 0.486 nan 8.230 nan 0.000 0.489 63 R N 3.104 123.382 120.500 -0.370 0.000 2.394 63 R HA 0.372 4.712 4.340 -0.000 0.000 0.220 63 R C 0.040 176.003 176.300 -0.563 0.000 0.887 63 R CA 0.653 56.420 56.100 -0.556 0.000 1.034 63 R CB 0.638 30.799 30.300 -0.233 0.000 1.179 63 R HN 0.790 nan 8.270 nan 0.000 0.561 64 G N -1.137 107.528 108.800 -0.225 0.000 2.473 64 G HA2 0.373 4.333 3.960 -0.000 0.000 0.298 64 G HA3 0.373 4.333 3.960 -0.000 0.000 0.298 64 G C -1.869 173.119 174.900 0.147 0.000 1.575 64 G CA -0.227 44.927 45.100 0.091 0.000 0.846 64 G HN 0.121 nan 8.290 nan 0.000 0.585 65 C N 3.255 122.694 119.300 0.231 0.000 2.928 65 C HA 0.709 5.169 4.460 -0.000 0.000 0.396 65 C C -1.323 173.804 174.990 0.229 0.000 1.052 65 C CA -0.569 58.591 59.018 0.236 0.000 1.251 65 C CB -0.482 27.424 27.740 0.276 0.000 1.684 65 C HN 0.726 nan 8.230 nan 0.000 0.501 66 I N 4.667 125.313 120.570 0.127 0.000 2.769 66 I HA 0.875 5.044 4.170 -0.000 0.000 0.298 66 I C 0.465 176.305 176.117 -0.462 0.000 1.128 66 I CA 0.059 61.313 61.300 -0.076 0.000 1.031 66 I CB 1.779 39.739 38.000 -0.066 0.000 1.235 66 I HN 0.945 nan 8.210 nan 0.000 0.423 67 G N 3.200 111.332 108.800 -1.113 0.000 2.606 67 G HA2 0.683 4.643 3.960 -0.000 0.000 0.300 67 G HA3 0.683 4.643 3.960 -0.000 0.000 0.300 67 G C -2.239 171.802 174.900 -1.431 0.000 1.360 67 G CA -0.438 43.624 45.100 -1.730 0.000 0.783 67 G HN 0.193 nan 8.290 nan 0.000 0.484 68 F N 1.338 120.915 119.950 -0.620 0.000 2.430 68 F HA 0.388 4.915 4.527 -0.000 0.000 0.362 68 F C -1.278 174.486 175.800 -0.061 0.000 1.103 68 F CA -1.786 56.095 58.000 -0.198 0.000 1.045 68 F CB 2.781 41.764 39.000 -0.030 0.000 1.276 68 F HN 0.229 nan 8.300 nan 0.000 0.444 69 P HA -0.082 nan 4.420 nan 0.000 0.218 69 P C 0.579 177.906 177.300 0.044 0.000 1.149 69 P CA 1.011 64.204 63.100 0.155 0.000 0.817 69 P CB -0.024 31.739 31.700 0.105 0.000 0.785 70 T N -2.270 112.326 114.554 0.070 0.000 2.922 70 T HA 0.378 4.728 4.350 -0.000 0.000 0.285 70 T C -2.344 172.382 174.700 0.043 0.000 1.005 70 T CA -2.280 59.836 62.100 0.026 0.000 1.061 70 T CB 1.200 70.072 68.868 0.006 0.000 1.007 70 T HN -0.055 nan 8.240 nan 0.000 0.502 71 P HA 0.240 nan 4.420 nan 0.000 0.220 71 P C 0.939 178.211 177.300 -0.046 0.000 1.806 71 P CA -0.368 62.735 63.100 0.004 0.000 0.976 71 P CB -0.715 30.993 31.700 0.012 0.000 1.952 72 I N -3.794 116.717 120.570 -0.099 0.000 3.427 72 I HA 0.197 4.367 4.170 -0.000 0.000 0.288 72 I C -0.179 175.700 176.117 -0.396 0.000 1.249 72 I CA 0.177 61.327 61.300 -0.249 0.000 1.421 72 I CB -0.276 37.529 38.000 -0.324 0.000 1.086 72 I HN -0.162 nan 8.210 nan 0.000 0.448 73 Y N 1.360 121.534 120.300 -0.209 0.000 2.485 73 Y HA 0.598 5.148 4.550 -0.000 0.000 0.345 73 Y C -2.544 173.264 175.900 -0.154 0.000 0.998 73 Y CA -3.011 54.948 58.100 -0.234 0.000 1.059 73 Y CB 1.269 39.458 38.460 -0.452 0.000 1.234 73 Y HN -0.233 nan 8.280 nan 0.000 0.461 74 P HA -0.031 nan 4.420 nan 0.000 0.268 74 P C 0.702 177.949 177.300 -0.088 0.000 1.205 74 P CA -0.047 63.074 63.100 0.035 0.000 0.771 74 P CB 0.774 32.555 31.700 0.135 0.000 0.858 75 L N 5.618 126.782 121.223 -0.098 0.000 2.051 75 L HA -0.193 4.147 4.340 -0.000 0.000 0.214 75 L C 2.096 178.851 176.870 -0.192 0.000 1.076 75 L CA 1.971 56.745 54.840 -0.110 0.000 0.758 75 L CB -1.230 40.781 42.059 -0.080 0.000 0.890 75 L HN 0.223 nan 8.230 nan 0.000 0.433 76 V N -0.454 119.257 119.914 -0.339 0.000 2.407 76 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 76 V C 2.411 178.285 176.094 -0.366 0.000 1.055 76 V CA 2.286 64.356 62.300 -0.384 0.000 1.049 76 V CB -0.308 31.109 31.823 -0.677 0.000 0.662 76 V HN 0.674 nan 8.190 nan 0.000 0.455 77 E N 0.075 120.036 120.200 -0.399 0.000 2.112 77 E HA -0.062 4.288 4.350 -0.000 0.000 0.190 77 E C 2.281 178.614 176.600 -0.445 0.000 0.979 77 E CA 1.062 57.242 56.400 -0.366 0.000 0.814 77 E CB -0.326 29.209 29.700 -0.275 0.000 0.762 77 E HN 0.682 nan 8.360 nan 0.000 0.460 78 A N 1.204 123.791 122.820 -0.388 0.000 1.933 78 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 78 A C 2.359 179.849 177.584 -0.157 0.000 1.175 78 A CA 1.763 53.558 52.037 -0.403 0.000 0.628 78 A CB -0.795 18.092 19.000 -0.188 0.000 0.814 78 A HN 0.149 nan 8.150 nan 0.000 0.444 79 T N 0.275 114.742 114.554 -0.144 0.000 2.777 79 T HA -0.074 4.276 4.350 -0.000 0.000 0.266 79 T C 1.802 176.412 174.700 -0.150 0.000 1.040 79 T CA 1.455 63.495 62.100 -0.100 0.000 1.141 79 T CB -0.382 68.426 68.868 -0.099 0.000 0.868 79 T HN 0.424 nan 8.240 nan 0.000 0.444 80 I N 0.767 121.210 120.570 -0.211 0.000 2.179 80 I HA -0.207 3.963 4.170 -0.000 0.000 0.242 80 I C 2.566 178.522 176.117 -0.269 0.000 1.088 80 I CA 1.450 62.616 61.300 -0.223 0.000 1.357 80 I CB -0.262 37.601 38.000 -0.229 0.000 1.051 80 I HN 0.206 nan 8.210 nan 0.000 0.409 81 K N 0.756 120.946 120.400 -0.349 0.000 2.057 81 K HA -0.099 4.221 4.320 -0.000 0.000 0.206 81 K C 2.249 178.540 176.600 -0.516 0.000 1.050 81 K CA 1.463 57.443 56.287 -0.511 0.000 0.935 81 K CB -0.281 31.860 32.500 -0.599 0.000 0.715 81 K HN 0.293 nan 8.250 nan 0.000 0.439 82 A N 1.629 124.344 122.820 -0.175 0.000 1.972 82 A HA -0.083 4.237 4.320 -0.000 0.000 0.219 82 A C 2.362 179.869 177.584 -0.128 0.000 1.169 82 A CA 1.704 53.640 52.037 -0.169 0.000 0.635 82 A CB -0.566 18.376 19.000 -0.097 0.000 0.810 82 A HN 0.328 nan 8.150 nan 0.000 0.446 83 A N 0.176 122.920 122.820 -0.127 0.000 1.858 83 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 83 A C 2.122 179.651 177.584 -0.092 0.000 1.190 83 A CA 1.517 53.502 52.037 -0.087 0.000 0.617 83 A CB -0.624 18.318 19.000 -0.096 0.000 0.827 83 A HN 0.475 nan 8.150 nan 0.000 0.443 84 I N -1.635 118.829 120.570 -0.176 0.000 2.163 84 I HA -0.324 3.846 4.170 -0.000 0.000 0.243 84 I C 2.491 178.560 176.117 -0.080 0.000 1.085 84 I CA 1.685 62.853 61.300 -0.221 0.000 1.347 84 I CB -0.539 37.198 38.000 -0.438 0.000 1.044 84 I HN 0.465 nan 8.210 nan 0.000 0.408 85 Y N 0.763 120.953 120.300 -0.184 0.000 2.165 85 Y HA -0.314 4.235 4.550 -0.000 0.000 0.286 85 Y C 3.056 178.901 175.900 -0.090 0.000 1.155 85 Y CA 1.018 59.027 58.100 -0.151 0.000 1.164 85 Y CB -0.335 38.014 38.460 -0.185 0.000 0.978 85 Y HN 0.338 nan 8.280 nan 0.000 0.513 86 S N 0.045 115.802 115.700 0.095 0.000 2.419 86 S HA -0.159 4.311 4.470 -0.000 0.000 0.233 86 S C 1.942 176.592 174.600 0.084 0.000 1.016 86 S CA 0.751 59.000 58.200 0.082 0.000 0.974 86 S CB -0.385 62.852 63.200 0.061 0.000 0.786 86 S HN 0.364 nan 8.310 nan 0.000 0.492 87 A N 1.227 124.083 122.820 0.060 0.000 1.903 87 A HA 0.330 4.650 4.320 -0.000 0.000 0.213 87 A C 2.256 179.894 177.584 0.089 0.000 1.185 87 A CA 1.151 53.227 52.037 0.066 0.000 0.628 87 A CB -0.462 18.570 19.000 0.055 0.000 0.830 87 A HN 1.207 nan 8.150 nan 0.000 0.446 88 V N -4.886 115.077 119.914 0.082 0.000 3.502 88 V HA 0.312 4.432 4.120 -0.000 0.000 0.288 88 V C -0.077 176.055 176.094 0.064 0.000 1.461 88 V CA 0.496 62.854 62.300 0.097 0.000 1.029 88 V CB 0.366 32.279 31.823 0.150 0.000 0.843 88 V HN 0.230 nan 8.190 nan 0.000 0.438 89 D N 1.344 121.766 120.400 0.036 0.000 2.696 89 D HA 0.236 4.876 4.640 -0.000 0.000 0.269 89 D C -0.544 175.728 176.300 -0.047 0.000 1.319 89 D CA 0.102 54.075 54.000 -0.044 0.000 0.826 89 D CB 0.733 41.420 40.800 -0.189 0.000 1.086 89 D HN 0.427 nan 8.370 nan 0.000 0.481 90 D N 1.988 122.412 120.400 0.039 0.000 2.443 90 D HA 0.104 4.744 4.640 -0.000 0.000 0.221 90 D C -1.235 175.062 176.300 -0.004 0.000 1.097 90 D CA -1.969 52.065 54.000 0.057 0.000 0.865 90 D CB 2.067 43.005 40.800 0.230 0.000 1.034 90 D HN -0.053 nan 8.370 nan 0.000 0.511 91 P HA -0.160 nan 4.420 nan 0.000 0.222 91 P C 0.883 178.077 177.300 -0.178 0.000 1.142 91 P CA 0.760 63.801 63.100 -0.098 0.000 0.788 91 P CB 0.417 32.061 31.700 -0.093 0.000 0.767 92 R N -1.673 118.615 120.500 -0.352 0.000 2.200 92 R HA 0.146 4.486 4.340 -0.000 0.000 0.208 92 R C 0.603 176.404 176.300 -0.833 0.000 1.033 92 R CA 0.542 56.225 56.100 -0.695 0.000 1.000 92 R CB -0.136 29.485 30.300 -1.133 0.000 0.906 92 R HN 0.270 nan 8.270 nan 0.000 0.462 93 F N 0.472 120.443 119.950 0.036 0.000 2.603 93 F HA 0.421 4.948 4.527 -0.000 0.000 0.317 93 F C -2.098 173.722 175.800 0.033 0.000 1.066 93 F CA -3.177 54.846 58.000 0.038 0.000 0.941 93 F CB 1.019 40.047 39.000 0.046 0.000 1.291 93 F HN -0.250 nan 8.300 nan 0.000 0.472 94 P HA 0.212 nan 4.420 nan 0.000 0.271 94 P C -2.725 174.659 177.300 0.140 0.000 1.216 94 P CA -1.184 61.999 63.100 0.139 0.000 0.776 94 P CB 0.260 32.027 31.700 0.112 0.000 0.881 95 P HA -0.013 nan 4.420 nan 0.000 0.265 95 P C -0.161 177.194 177.300 0.091 0.000 1.187 95 P CA 0.153 63.315 63.100 0.104 0.000 0.766 95 P CB 0.253 32.011 31.700 0.097 0.000 0.820 96 V N 4.126 124.092 119.914 0.087 0.000 2.637 96 V HA 0.059 4.179 4.120 -0.000 0.000 0.296 96 V C 0.802 176.935 176.094 0.066 0.000 1.046 96 V CA 0.293 62.633 62.300 0.066 0.000 1.066 96 V CB 0.253 32.110 31.823 0.056 0.000 0.968 96 V HN 0.470 nan 8.190 nan 0.000 0.483 97 K N 2.844 123.274 120.400 0.050 0.000 2.118 97 K HA 0.335 4.655 4.320 -0.000 0.000 0.254 97 K C 0.712 177.333 176.600 0.035 0.000 0.961 97 K CA -0.857 55.455 56.287 0.042 0.000 0.876 97 K CB 1.501 34.021 32.500 0.033 0.000 1.077 97 K HN 0.410 nan 8.250 nan 0.000 0.440 98 L N 2.562 123.801 121.223 0.028 0.000 2.021 98 L HA -0.279 4.061 4.340 -0.000 0.000 0.215 98 L C 1.510 178.389 176.870 0.016 0.000 1.074 98 L CA 2.104 56.956 54.840 0.020 0.000 0.760 98 L CB -0.409 41.656 42.059 0.010 0.000 0.889 98 L HN 0.674 nan 8.230 nan 0.000 0.433 99 E N -0.088 120.121 120.200 0.015 0.000 2.130 99 E HA -0.192 4.158 4.350 -0.000 0.000 0.196 99 E C 1.243 177.853 176.600 0.018 0.000 0.998 99 E CA 1.112 57.520 56.400 0.014 0.000 0.806 99 E CB -0.350 29.359 29.700 0.014 0.000 0.738 99 E HN 0.683 nan 8.360 nan 0.000 0.459 103 N N 0.365 119.089 118.700 0.039 0.000 2.234 103 N HA 0.319 5.059 4.740 -0.000 0.000 0.227 103 N C -0.348 175.219 175.510 0.095 0.000 1.151 103 N CA 0.202 53.299 53.050 0.079 0.000 0.865 103 N CB 1.405 39.935 38.487 0.072 0.000 1.066 103 N HN 0.049 nan 8.380 nan 0.000 0.515 104 L N 0.473 121.729 121.223 0.055 0.000 2.370 104 L HA 0.669 5.009 4.340 -0.000 0.000 0.266 104 L C -0.461 176.424 176.870 0.025 0.000 1.002 104 L CA -1.483 53.389 54.840 0.053 0.000 0.818 104 L CB 2.028 44.100 42.059 0.022 0.000 1.325 104 L HN -0.141 nan 8.230 nan 0.000 0.418 105 V N -0.144 119.797 119.914 0.044 0.000 2.581 105 V HA 0.647 4.767 4.120 -0.000 0.000 0.303 105 V C -0.214 175.886 176.094 0.010 0.000 1.041 105 V CA -0.769 61.536 62.300 0.008 0.000 0.907 105 V CB 1.767 33.618 31.823 0.048 0.000 0.994 105 V HN 0.413 nan 8.190 nan 0.000 0.442 106 V N 3.322 123.230 119.914 -0.010 0.000 2.481 106 V HA 0.508 4.628 4.120 -0.000 0.000 0.286 106 V C 0.086 176.193 176.094 0.023 0.000 1.042 106 V CA -0.209 62.093 62.300 0.002 0.000 0.928 106 V CB 1.307 33.118 31.823 -0.019 0.000 0.986 106 V HN 1.091 nan 8.190 nan 0.000 0.462 107 E N 3.503 123.731 120.200 0.046 0.000 2.218 107 E HA 0.573 4.923 4.350 -0.000 0.000 0.263 107 E C -1.836 174.827 176.600 0.105 0.000 0.879 107 E CA -0.477 55.966 56.400 0.072 0.000 0.762 107 E CB 2.163 31.901 29.700 0.062 0.000 1.166 107 E HN 0.468 nan 8.360 nan 0.000 0.415 108 V N 3.295 123.296 119.914 0.144 0.000 2.417 108 V HA 0.330 4.450 4.120 -0.000 0.000 0.291 108 V C -0.405 175.828 176.094 0.232 0.000 1.024 108 V CA -0.589 61.818 62.300 0.179 0.000 0.861 108 V CB 1.760 33.681 31.823 0.163 0.000 0.985 108 V HN 0.631 nan 8.190 nan 0.000 0.436 109 S N 3.928 119.769 115.700 0.234 0.000 2.594 109 S HA 0.453 4.923 4.470 -0.000 0.000 0.322 109 S C -0.301 174.462 174.600 0.271 0.000 1.085 109 S CA -0.468 57.871 58.200 0.232 0.000 1.116 109 S CB 1.371 64.701 63.200 0.215 0.000 0.979 109 S HN 0.451 nan 8.310 nan 0.000 0.465 110 V N 5.615 125.690 119.914 0.269 0.000 2.432 110 V HA 0.309 4.429 4.120 -0.000 0.000 0.271 110 V C 0.121 176.361 176.094 0.245 0.000 1.046 110 V CA -0.444 62.010 62.300 0.256 0.000 0.945 110 V CB 0.321 32.311 31.823 0.278 0.000 0.992 110 V HN 0.706 nan 8.190 nan 0.000 0.471 111 L N 4.731 126.092 121.223 0.231 0.000 2.360 111 L HA 0.602 4.942 4.340 -0.000 0.000 0.271 111 L C 0.780 177.761 176.870 0.186 0.000 1.057 111 L CA -0.446 54.529 54.840 0.224 0.000 0.803 111 L CB 1.644 43.769 42.059 0.110 0.000 1.207 111 L HN 0.727 nan 8.230 nan 0.000 0.445 112 T N -1.046 113.642 114.554 0.224 0.000 2.927 112 T HA 0.472 4.822 4.350 -0.000 0.000 0.281 112 T C -2.550 172.241 174.700 0.151 0.000 0.998 112 T CA -2.108 60.102 62.100 0.183 0.000 1.019 112 T CB 1.178 70.164 68.868 0.198 0.000 1.061 112 T HN 0.266 nan 8.240 nan 0.000 0.518 113 P HA 0.257 nan 4.420 nan 0.000 0.264 113 P C -2.385 174.991 177.300 0.127 0.000 1.193 113 P CA -0.762 62.388 63.100 0.084 0.000 0.763 113 P CB -0.544 31.201 31.700 0.076 0.000 0.810 114 P HA 0.062 nan 4.420 nan 0.000 0.268 114 P C -0.563 176.874 177.300 0.229 0.000 1.205 114 P CA 0.138 63.349 63.100 0.185 0.000 0.771 114 P CB 0.429 32.137 31.700 0.013 0.000 0.858 115 E N 2.530 122.920 120.200 0.316 0.000 2.224 115 E HA 0.395 4.745 4.350 -0.000 0.000 0.265 115 E C -1.072 175.717 176.600 0.314 0.000 0.878 115 E CA -1.194 55.378 56.400 0.286 0.000 0.759 115 E CB 1.012 30.820 29.700 0.180 0.000 1.164 115 E HN 0.118 nan 8.360 nan 0.000 0.414 116 L N 4.407 125.798 121.223 0.280 0.000 2.513 116 L HA 0.191 4.531 4.340 -0.000 0.000 0.272 116 L C -0.557 176.284 176.870 -0.049 0.000 1.187 116 L CA 0.404 55.211 54.840 -0.055 0.000 0.895 116 L CB 0.182 42.199 42.059 -0.070 0.000 1.147 116 L HN 0.641 nan 8.230 nan 0.000 0.483 117 I N 5.362 125.864 120.570 -0.113 0.000 2.441 117 I HA 0.144 4.314 4.170 -0.000 0.000 0.287 117 I C 0.504 176.592 176.117 -0.048 0.000 1.049 117 I CA -0.168 61.103 61.300 -0.049 0.000 1.381 117 I CB 0.524 38.497 38.000 -0.045 0.000 1.409 117 I HN 0.685 nan 8.210 nan 0.000 0.523 118 E N 3.687 123.878 120.200 -0.015 0.000 2.254 118 E HA 0.709 5.059 4.350 -0.000 0.000 0.258 118 E C 0.174 176.776 176.600 0.003 0.000 1.033 118 E CA -0.611 55.785 56.400 -0.007 0.000 0.893 118 E CB 1.461 31.163 29.700 0.004 0.000 1.204 118 E HN 0.801 nan 8.360 nan 0.000 0.425 119 G N 0.743 109.547 108.800 0.006 0.000 2.757 119 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.638 119 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.638 119 G C -2.615 172.296 174.900 0.018 0.000 1.344 119 G CA -1.273 43.834 45.100 0.013 0.000 0.855 119 G HN 0.410 nan 8.290 nan 0.000 0.537 120 P HA 0.145 nan 4.420 nan 0.000 0.260 120 P C -1.309 176.020 177.300 0.047 0.000 1.172 120 P CA -0.364 62.751 63.100 0.025 0.000 0.760 120 P CB 0.566 32.281 31.700 0.025 0.000 0.773 121 P HA -0.229 nan 4.420 nan 0.000 0.216 121 P C 1.092 178.490 177.300 0.163 0.000 1.150 121 P CA 1.564 64.712 63.100 0.080 0.000 0.843 121 P CB 0.018 31.724 31.700 0.011 0.000 0.787 122 E N 0.817 121.069 120.200 0.087 0.000 2.478 122 E HA -0.157 4.192 4.350 -0.000 0.000 0.198 122 E C 1.165 177.906 176.600 0.236 0.000 1.046 122 E CA 0.937 57.423 56.400 0.144 0.000 0.870 122 E CB -0.583 29.134 29.700 0.029 0.000 0.818 122 E HN 0.384 nan 8.360 nan 0.000 0.527 123 E N 0.306 120.604 120.200 0.163 0.000 2.481 123 E HA 0.146 4.496 4.350 -0.000 0.000 0.198 123 E C 1.662 178.320 176.600 0.097 0.000 1.027 123 E CA -0.334 56.134 56.400 0.115 0.000 0.900 123 E CB 0.285 30.025 29.700 0.067 0.000 0.993 123 E HN 0.194 nan 8.360 nan 0.000 0.482 124 R N 0.574 121.157 120.500 0.139 0.000 2.127 124 R HA -0.110 4.230 4.340 -0.000 0.000 0.238 124 R C -0.780 175.496 176.300 -0.040 0.000 1.134 124 R CA 1.086 57.221 56.100 0.060 0.000 0.975 124 R CB -1.261 29.104 30.300 0.109 0.000 0.865 124 R HN 0.148 nan 8.270 nan 0.000 0.447 125 P HA -0.115 nan 4.420 nan 0.000 0.220 125 P C 0.719 177.984 177.300 -0.059 0.000 1.148 125 P CA 1.226 64.228 63.100 -0.163 0.000 0.803 125 P CB -0.047 31.529 31.700 -0.206 0.000 0.782 126 R N -0.394 120.096 120.500 -0.016 0.000 2.235 126 R HA 0.028 4.368 4.340 -0.000 0.000 0.213 126 R C 1.456 177.758 176.300 0.002 0.000 1.059 126 R CA 0.825 56.926 56.100 0.001 0.000 0.997 126 R CB -0.145 30.165 30.300 0.017 0.000 0.884 126 R HN 0.250 nan 8.270 nan 0.000 0.462 127 K N 0.701 121.100 120.400 -0.002 0.000 2.372 127 K HA 0.184 4.504 4.320 -0.000 0.000 0.200 127 K C 0.404 177.006 176.600 0.002 0.000 1.022 127 K CA 0.060 56.349 56.287 0.004 0.000 1.125 127 K CB 0.478 32.982 32.500 0.007 0.000 0.855 127 K HN 0.207 nan 8.250 nan 0.000 0.524 128 I N -2.591 117.977 120.570 -0.004 0.000 2.957 128 I HA 0.477 4.647 4.170 -0.000 0.000 0.310 128 I C -1.164 174.971 176.117 0.029 0.000 1.063 128 I CA -1.086 60.222 61.300 0.014 0.000 1.033 128 I CB 2.039 40.041 38.000 0.003 0.000 1.230 128 I HN -0.259 nan 8.210 nan 0.000 0.447 129 K N 3.846 124.274 120.400 0.047 0.000 2.637 129 K HA 0.462 4.782 4.320 -0.000 0.000 0.248 129 K C -1.630 174.983 176.600 0.021 0.000 0.971 129 K CA -0.586 55.718 56.287 0.029 0.000 0.858 129 K CB 2.146 34.651 32.500 0.009 0.000 1.170 129 K HN 0.643 nan 8.250 nan 0.000 0.443 130 V N 3.172 123.089 119.914 0.005 0.000 2.599 130 V HA 0.230 4.349 4.120 -0.000 0.000 0.300 130 V C 1.379 177.418 176.094 -0.093 0.000 1.034 130 V CA 1.671 63.919 62.300 -0.088 0.000 1.115 130 V CB 0.830 32.594 31.823 -0.098 0.000 0.934 130 V HN 1.146 nan 8.190 nan 0.000 0.485 131 G N 4.048 112.768 108.800 -0.132 0.000 2.179 131 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.220 131 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.220 131 G C 0.854 175.711 174.900 -0.073 0.000 0.990 131 G CA 0.530 45.569 45.100 -0.102 0.000 0.646 131 G HN 0.710 nan 8.290 nan 0.000 0.517 132 R N -0.336 120.126 120.500 -0.064 0.000 3.059 132 R HA 0.168 4.507 4.340 -0.000 0.000 0.161 132 R C -0.811 175.456 176.300 -0.055 0.000 0.758 132 R CA 0.419 56.495 56.100 -0.040 0.000 1.064 132 R CB 0.367 30.657 30.300 -0.016 0.000 1.538 132 R HN 0.245 nan 8.270 nan 0.000 0.574 133 D N 0.517 120.891 120.400 -0.044 0.000 2.225 133 D HA 0.357 4.997 4.640 -0.000 0.000 0.249 133 D C -0.288 175.943 176.300 -0.115 0.000 1.052 133 D CA 0.039 53.991 54.000 -0.079 0.000 0.909 133 D CB 1.773 42.578 40.800 0.009 0.000 1.186 133 D HN 0.371 nan 8.370 nan 0.000 0.431 134 G N 0.185 108.634 108.800 -0.585 0.000 2.471 134 G HA2 0.693 4.653 3.960 -0.000 0.000 0.332 134 G HA3 0.693 4.653 3.960 -0.000 0.000 0.332 134 G C -0.839 173.665 174.900 -0.660 0.000 1.176 134 G CA -0.509 44.075 45.100 -0.860 0.000 0.949 134 G HN 0.354 nan 8.290 nan 0.000 0.488 135 L N -0.216 120.896 121.223 -0.186 0.000 2.371 135 L HA 0.607 4.947 4.340 -0.000 0.000 0.262 135 L C -0.800 176.212 176.870 0.237 0.000 1.006 135 L CA -0.817 53.991 54.840 -0.054 0.000 0.818 135 L CB 2.638 44.408 42.059 -0.482 0.000 1.354 135 L HN 0.304 nan 8.230 nan 0.000 0.415 136 I N 1.928 122.660 120.570 0.270 0.000 2.533 136 I HA 0.470 4.640 4.170 -0.000 0.000 0.290 136 I C -1.056 175.213 176.117 0.252 0.000 1.056 136 I CA -0.769 60.696 61.300 0.275 0.000 1.057 136 I CB 2.469 40.642 38.000 0.288 0.000 1.240 136 I HN 0.134 nan 8.210 nan 0.000 0.423 137 V N 5.711 125.734 119.914 0.182 0.000 2.487 137 V HA 0.466 4.586 4.120 -0.000 0.000 0.298 137 V C -0.464 175.737 176.094 0.179 0.000 1.028 137 V CA -0.492 61.902 62.300 0.157 0.000 0.860 137 V CB 1.985 33.865 31.823 0.095 0.000 0.991 137 V HN 0.704 nan 8.190 nan 0.000 0.427 138 E N 3.632 123.951 120.200 0.198 0.000 2.292 138 E HA 0.642 4.992 4.350 -0.000 0.000 0.272 138 E C -1.114 175.579 176.600 0.155 0.000 0.881 138 E CA -0.902 55.612 56.400 0.191 0.000 0.754 138 E CB 3.044 32.887 29.700 0.238 0.000 1.201 138 E HN 0.529 nan 8.360 nan 0.000 0.425 139 K N 1.909 122.406 120.400 0.162 0.000 2.589 139 K HA 0.407 4.727 4.320 -0.000 0.000 0.253 139 K C 0.092 176.810 176.600 0.197 0.000 0.974 139 K CA 0.286 56.658 56.287 0.142 0.000 0.835 139 K CB 1.298 33.858 32.500 0.101 0.000 1.272 139 K HN 0.715 nan 8.250 nan 0.000 0.444 140 G N 3.764 112.644 108.800 0.135 0.000 2.583 140 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.292 140 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.292 140 G C 0.651 175.582 174.900 0.051 0.000 1.203 140 G CA 0.486 45.652 45.100 0.111 0.000 0.987 140 G HN 0.927 nan 8.290 nan 0.000 0.554 141 I N -1.525 119.006 120.570 -0.065 0.000 3.684 141 I HA 0.454 4.624 4.170 -0.000 0.000 0.304 141 I C 0.518 176.470 176.117 -0.275 0.000 1.278 141 I CA -0.355 60.822 61.300 -0.205 0.000 1.272 141 I CB -0.147 37.657 38.000 -0.327 0.000 1.029 141 I HN 0.261 nan 8.210 nan 0.000 0.458 142 Y N 1.393 121.695 120.300 0.003 0.000 2.304 142 Y HA 0.584 5.134 4.550 -0.000 0.000 0.328 142 Y C 0.625 176.538 175.900 0.022 0.000 1.123 142 Y CA -0.388 57.711 58.100 -0.001 0.000 1.218 142 Y CB 1.249 39.701 38.460 -0.013 0.000 1.207 142 Y HN 0.082 nan 8.280 nan 0.000 0.495 143 S N 1.346 117.143 115.700 0.161 0.000 2.533 143 S HA 0.838 5.307 4.470 -0.000 0.000 0.271 143 S C -0.817 173.851 174.600 0.114 0.000 1.143 143 S CA -0.356 57.920 58.200 0.127 0.000 0.891 143 S CB 1.270 64.522 63.200 0.086 0.000 1.105 143 S HN 1.040 nan 8.310 nan 0.000 0.468 144 G N 2.213 111.085 108.800 0.120 0.000 2.706 144 G HA2 0.671 4.631 3.960 -0.000 0.000 0.297 144 G HA3 0.671 4.631 3.960 -0.000 0.000 0.297 144 G C -2.044 172.939 174.900 0.138 0.000 1.403 144 G CA -0.589 44.581 45.100 0.116 0.000 0.954 144 G HN 0.942 nan 8.290 nan 0.000 0.500 145 L N 1.332 122.648 121.223 0.156 0.000 2.401 145 L HA 0.841 5.181 4.340 -0.000 0.000 0.266 145 L C -1.469 175.516 176.870 0.192 0.000 0.991 145 L CA -1.057 53.896 54.840 0.188 0.000 0.818 145 L CB 2.000 44.164 42.059 0.176 0.000 1.321 145 L HN 0.451 nan 8.230 nan 0.000 0.413 146 L N 5.214 126.583 121.223 0.243 0.000 2.409 146 L HA 0.473 4.813 4.340 -0.000 0.000 0.272 146 L C -0.589 176.464 176.870 0.304 0.000 0.980 146 L CA -0.630 54.388 54.840 0.296 0.000 0.826 146 L CB 2.103 44.445 42.059 0.473 0.000 1.268 146 L HN 0.611 nan 8.230 nan 0.000 0.407 147 L N 3.921 125.243 121.223 0.165 0.000 2.473 147 L HA 0.122 4.462 4.340 -0.000 0.000 0.268 147 L C -1.291 175.606 176.870 0.045 0.000 1.215 147 L CA -1.310 53.588 54.840 0.097 0.000 0.823 147 L CB 0.361 42.415 42.059 -0.008 0.000 1.099 147 L HN 0.396 nan 8.230 nan 0.000 0.483 148 P HA -0.218 nan 4.420 nan 0.000 0.216 148 P C 1.128 178.319 177.300 -0.182 0.000 1.150 148 P CA 1.073 64.088 63.100 -0.142 0.000 0.843 148 P CB 0.012 31.634 31.700 -0.130 0.000 0.787 149 Q N -0.635 119.094 119.800 -0.118 0.000 2.291 149 Q HA -0.055 4.284 4.340 -0.000 0.000 0.205 149 Q C 1.846 177.737 176.000 -0.182 0.000 0.970 149 Q CA 1.218 56.936 55.803 -0.142 0.000 0.876 149 Q CB -1.477 27.205 28.738 -0.094 0.000 0.935 149 Q HN 0.142 nan 8.270 nan 0.000 0.455 150 V N 3.094 122.928 119.914 -0.134 0.000 2.237 150 V HA -0.175 3.945 4.120 -0.000 0.000 0.245 150 V C -0.291 175.583 176.094 -0.366 0.000 1.046 150 V CA 2.295 64.531 62.300 -0.106 0.000 1.007 150 V CB -1.780 30.104 31.823 0.102 0.000 0.638 150 V HN 0.302 nan 8.190 nan 0.000 0.445 151 P HA -0.096 nan 4.420 nan 0.000 0.218 151 P C 1.835 178.864 177.300 -0.450 0.000 1.149 151 P CA 1.376 64.145 63.100 -0.553 0.000 0.817 151 P CB -0.049 31.147 31.700 -0.840 0.000 0.785 152 V N 1.203 120.886 119.914 -0.384 0.000 2.307 152 V HA -0.201 3.919 4.120 -0.000 0.000 0.245 152 V C 2.831 178.721 176.094 -0.339 0.000 1.045 152 V CA 2.037 64.162 62.300 -0.293 0.000 1.024 152 V CB -1.343 30.338 31.823 -0.237 0.000 0.651 152 V HN 0.183 nan 8.190 nan 0.000 0.449 153 E N -0.865 119.083 120.200 -0.420 0.000 2.118 153 E HA -0.261 4.089 4.350 -0.000 0.000 0.195 153 E C 1.790 177.926 176.600 -0.774 0.000 0.992 153 E CA 1.915 57.962 56.400 -0.590 0.000 0.804 153 E CB -0.135 29.149 29.700 -0.693 0.000 0.741 153 E HN 0.772 nan 8.360 nan 0.000 0.458 154 W N -0.194 120.745 121.300 -0.602 0.000 3.278 154 W HA 0.342 5.002 4.660 -0.000 0.000 0.308 154 W C 0.974 177.176 176.519 -0.529 0.000 1.253 154 W CA 0.265 57.209 57.345 -0.668 0.000 1.759 154 W CB 0.608 29.378 29.460 -1.150 0.000 1.093 154 W HN 0.203 nan 8.180 nan 0.000 0.648 155 G N 0.102 108.743 108.800 -0.265 0.000 2.272 155 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.280 155 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.280 155 G C -0.239 174.728 174.900 0.112 0.000 1.067 155 G CA -0.462 44.592 45.100 -0.076 0.000 0.902 155 G HN 0.115 nan 8.290 nan 0.000 0.500 156 W N 0.561 121.870 121.300 0.016 0.000 2.375 156 W HA 0.560 5.219 4.660 -0.001 0.000 0.336 156 W C 0.668 177.174 176.519 -0.021 0.000 1.160 156 W CA -0.814 56.538 57.345 0.012 0.000 1.266 156 W CB 0.682 30.164 29.460 0.036 0.000 1.195 156 W HN 0.427 nan 8.180 nan 0.000 0.599 157 D N -0.167 120.370 120.400 0.228 0.000 2.506 157 D HA 0.131 4.770 4.640 -0.000 0.000 0.272 157 D C 0.667 177.045 176.300 0.130 0.000 1.214 157 D CA -0.308 53.763 54.000 0.119 0.000 1.067 157 D CB 0.600 41.440 40.800 0.067 0.000 1.117 157 D HN 0.175 nan 8.370 nan 0.000 0.578 158 E N -0.492 119.752 120.200 0.073 0.000 2.077 158 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 158 E C 1.696 178.249 176.600 -0.078 0.000 0.989 158 E CA 1.536 57.971 56.400 0.060 0.000 0.800 158 E CB -0.202 29.497 29.700 -0.002 0.000 0.746 158 E HN 0.721 nan 8.360 nan 0.000 0.452 159 E N 0.592 120.707 120.200 -0.142 0.000 2.106 159 E HA -0.213 4.137 4.350 -0.000 0.000 0.192 159 E C 1.661 178.112 176.600 -0.249 0.000 0.984 159 E CA 1.103 57.325 56.400 -0.297 0.000 0.806 159 E CB 0.067 29.686 29.700 -0.134 0.000 0.750 159 E HN 0.309 nan 8.360 nan 0.000 0.458 160 E N -0.216 119.911 120.200 -0.121 0.000 2.072 160 E HA -0.167 4.182 4.350 -0.000 0.000 0.191 160 E C 1.822 178.265 176.600 -0.262 0.000 0.985 160 E CA 0.812 57.087 56.400 -0.209 0.000 0.801 160 E CB -0.220 29.368 29.700 -0.187 0.000 0.750 160 E HN 0.262 nan 8.360 nan 0.000 0.452 161 F N 1.570 121.393 119.950 -0.212 0.000 2.161 161 F HA -0.160 4.367 4.527 -0.000 0.000 0.300 161 F C 1.769 177.456 175.800 -0.187 0.000 1.089 161 F CA 1.234 59.186 58.000 -0.079 0.000 1.282 161 F CB -0.378 38.673 39.000 0.085 0.000 1.010 161 F HN -0.052 nan 8.300 nan 0.000 0.485 162 L N -0.364 120.640 121.223 -0.366 0.000 2.027 162 L HA -0.174 4.166 4.340 -0.000 0.000 0.206 162 L C 2.771 179.436 176.870 -0.343 0.000 1.074 162 L CA 1.283 55.786 54.840 -0.562 0.000 0.745 162 L CB -1.094 40.349 42.059 -1.026 0.000 0.898 162 L HN 0.172 nan 8.230 nan 0.000 0.433 163 A N -0.612 122.048 122.820 -0.266 0.000 1.933 163 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 163 A C 2.176 179.723 177.584 -0.060 0.000 1.175 163 A CA 1.420 53.445 52.037 -0.019 0.000 0.628 163 A CB -0.329 18.667 19.000 -0.006 0.000 0.814 163 A HN 0.361 nan 8.150 nan 0.000 0.444 164 E N -0.478 119.582 120.200 -0.232 0.000 2.150 164 E HA -0.100 4.250 4.350 -0.000 0.000 0.193 164 E C 1.997 178.611 176.600 0.023 0.000 0.985 164 E CA 1.579 57.847 56.400 -0.221 0.000 0.814 164 E CB -0.566 28.713 29.700 -0.702 0.000 0.752 164 E HN 0.597 nan 8.360 nan 0.000 0.466 165 T N 0.538 115.072 114.554 -0.033 0.000 2.904 165 T HA -0.091 4.259 4.350 -0.000 0.000 0.267 165 T C 2.105 176.838 174.700 0.056 0.000 1.059 165 T CA 0.715 62.818 62.100 0.004 0.000 1.137 165 T CB -0.246 68.519 68.868 -0.171 0.000 0.879 165 T HN 0.215 nan 8.240 nan 0.000 0.467 166 C N 0.428 119.770 119.300 0.070 0.000 2.453 166 C HA -0.021 4.439 4.460 -0.000 0.000 0.277 166 C C 2.423 177.482 174.990 0.115 0.000 1.262 166 C CA -0.234 58.847 59.018 0.106 0.000 1.718 166 C CB -1.173 26.666 27.740 0.164 0.000 2.031 166 C HN 0.731 nan 8.230 nan 0.000 0.480 167 W N 2.070 123.353 121.300 -0.029 0.000 2.342 167 W HA -0.191 4.469 4.660 0.000 0.000 0.297 167 W C 2.328 178.846 176.519 -0.002 0.000 1.213 167 W CA 2.071 59.397 57.345 -0.033 0.000 1.251 167 W CB -0.416 29.008 29.460 -0.060 0.000 1.136 167 W HN 0.268 nan 8.180 nan 0.000 0.526 168 K N 1.197 121.682 120.400 0.141 0.000 2.147 168 K HA -0.130 4.190 4.320 -0.000 0.000 0.205 168 K C 1.992 178.595 176.600 0.005 0.000 1.049 168 K CA 2.056 58.393 56.287 0.083 0.000 0.936 168 K CB -0.771 31.821 32.500 0.153 0.000 0.722 168 K HN 0.002 nan 8.250 nan 0.000 0.446 169 A N -0.703 122.127 122.820 0.016 0.000 2.208 169 A HA 0.270 4.590 4.320 -0.000 0.000 0.209 169 A C 1.336 178.928 177.584 0.013 0.000 1.161 169 A CA 0.774 52.837 52.037 0.044 0.000 0.782 169 A CB -0.549 18.502 19.000 0.085 0.000 0.816 169 A HN 0.543 nan 8.150 nan 0.000 0.477 170 G N -1.991 106.707 108.800 -0.169 0.000 2.132 170 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.228 170 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.228 170 G C -0.257 174.406 174.900 -0.395 0.000 1.000 170 G CA 0.276 45.211 45.100 -0.274 0.000 0.693 170 G HN 0.344 nan 8.290 nan 0.000 0.515 171 L N 0.052 121.093 121.223 -0.305 0.000 2.313 171 L HA 0.737 5.077 4.340 -0.000 0.000 0.268 171 L C -1.931 174.868 176.870 -0.118 0.000 1.010 171 L CA -2.561 52.112 54.840 -0.279 0.000 0.814 171 L CB 1.286 43.248 42.059 -0.160 0.000 1.304 171 L HN -0.156 nan 8.230 nan 0.000 0.441 172 P HA 0.147 nan 4.420 nan 0.000 0.269 172 P C -2.034 175.332 177.300 0.110 0.000 1.209 172 P CA -0.847 62.277 63.100 0.041 0.000 0.776 172 P CB 0.148 31.837 31.700 -0.018 0.000 0.876 173 P HA -0.196 nan 4.420 nan 0.000 0.217 173 P C 0.572 177.991 177.300 0.198 0.000 1.148 173 P CA 1.591 64.801 63.100 0.183 0.000 0.828 173 P CB -0.178 31.585 31.700 0.105 0.000 0.783 174 D N -2.343 118.082 120.400 0.043 0.000 2.358 174 D HA -0.012 4.628 4.640 -0.000 0.000 0.224 174 D C 1.298 177.393 176.300 -0.342 0.000 1.123 174 D CA -0.238 53.647 54.000 -0.191 0.000 0.833 174 D CB -1.575 39.097 40.800 -0.212 0.000 0.946 174 D HN 0.080 nan 8.370 nan 0.000 0.505 175 C N 1.062 120.301 119.300 -0.103 0.000 2.419 175 C HA -0.063 4.397 4.460 -0.000 0.000 0.283 175 C C 2.165 177.109 174.990 -0.076 0.000 1.373 175 C CA 0.627 59.592 59.018 -0.088 0.000 1.781 175 C CB -1.420 26.310 27.740 -0.016 0.000 1.886 175 C HN 0.695 nan 8.230 nan 0.000 0.520 176 W N -0.936 120.340 121.300 -0.040 0.000 2.611 176 W HA 0.045 4.705 4.660 -0.000 0.000 0.251 176 W C 1.285 177.780 176.519 -0.039 0.000 1.265 176 W CA -0.062 57.256 57.345 -0.044 0.000 1.295 176 W CB -1.083 28.344 29.460 -0.054 0.000 1.129 176 W HN 0.183 nan 8.180 nan 0.000 0.630 177 L N 1.470 122.277 121.223 -0.693 0.000 2.552 177 L HA 0.100 4.440 4.340 -0.000 0.000 0.227 177 L C 0.225 176.935 176.870 -0.267 0.000 1.146 177 L CA 0.810 55.275 54.840 -0.626 0.000 0.858 177 L CB -1.489 40.103 42.059 -0.777 0.000 0.969 177 L HN -0.191 nan 8.230 nan 0.000 0.451 178 D N -0.473 119.820 120.400 -0.177 0.000 2.277 178 D HA 0.032 4.672 4.640 -0.000 0.000 0.249 178 D C 1.146 177.417 176.300 -0.049 0.000 1.134 178 D CA -0.003 53.938 54.000 -0.099 0.000 0.863 178 D CB 1.275 42.027 40.800 -0.079 0.000 1.143 178 D HN 0.274 nan 8.370 nan 0.000 0.458 179 E N 1.932 122.107 120.200 -0.042 0.000 2.160 179 E HA -0.182 4.168 4.350 -0.000 0.000 0.195 179 E C 0.660 177.251 176.600 -0.014 0.000 0.991 179 E CA 1.177 57.563 56.400 -0.023 0.000 0.810 179 E CB -0.006 29.681 29.700 -0.021 0.000 0.742 179 E HN 0.435 nan 8.360 nan 0.000 0.466 180 D N 0.176 120.569 120.400 -0.012 0.000 2.363 180 D HA 0.003 4.643 4.640 -0.000 0.000 0.226 180 D C -0.287 176.020 176.300 0.012 0.000 1.020 180 D CA 0.659 54.660 54.000 0.001 0.000 0.892 180 D CB 0.165 40.967 40.800 0.003 0.000 0.900 180 D HN 0.021 nan 8.370 nan 0.000 0.531 181 T N 0.853 115.411 114.554 0.008 0.000 2.806 181 T HA 0.249 4.598 4.350 -0.000 0.000 0.290 181 T C 0.202 174.908 174.700 0.008 0.000 0.966 181 T CA -0.462 61.653 62.100 0.026 0.000 1.060 181 T CB 1.258 70.146 68.868 0.033 0.000 0.927 181 T HN -0.140 nan 8.240 nan 0.000 0.485 182 K N 2.455 122.861 120.400 0.010 0.000 2.211 182 K HA 0.578 4.897 4.320 -0.000 0.000 0.275 182 K C -0.960 175.556 176.600 -0.141 0.000 1.024 182 K CA -0.630 55.593 56.287 -0.107 0.000 0.887 182 K CB 1.420 33.877 32.500 -0.072 0.000 1.084 182 K HN 0.288 nan 8.250 nan 0.000 0.463 183 V N 4.519 124.274 119.914 -0.266 0.000 2.448 183 V HA 0.364 4.484 4.120 -0.000 0.000 0.295 183 V C -1.108 174.812 176.094 -0.290 0.000 1.025 183 V CA -0.920 61.289 62.300 -0.152 0.000 0.859 183 V CB 0.669 32.459 31.823 -0.055 0.000 0.988 183 V HN 0.600 nan 8.190 nan 0.000 0.431 184 Y N 3.318 123.660 120.300 0.069 0.000 2.468 184 Y HA 0.667 5.217 4.550 -0.000 0.000 0.342 184 Y C 0.321 176.294 175.900 0.123 0.000 1.021 184 Y CA -0.997 57.165 58.100 0.104 0.000 1.079 184 Y CB 1.953 40.496 38.460 0.138 0.000 1.226 184 Y HN 0.616 nan 8.280 nan 0.000 0.460 185 K N 2.241 122.807 120.400 0.277 0.000 2.267 185 K HA 0.863 5.182 4.320 -0.000 0.000 0.246 185 K C -1.480 175.298 176.600 0.297 0.000 0.954 185 K CA -0.689 55.701 56.287 0.171 0.000 0.824 185 K CB 2.343 34.882 32.500 0.065 0.000 1.167 185 K HN 0.625 nan 8.250 nan 0.000 0.431 186 F N -2.109 117.913 119.950 0.120 0.000 2.711 186 F HA 0.610 5.137 4.527 0.000 0.000 0.313 186 F C -1.204 174.658 175.800 0.103 0.000 1.141 186 F CA -0.838 57.227 58.000 0.110 0.000 0.941 186 F CB 1.434 40.497 39.000 0.105 0.000 1.349 186 F HN 0.769 nan 8.300 nan 0.000 0.464 187 T N -0.625 114.103 114.554 0.290 0.000 2.888 187 T HA 0.968 5.318 4.350 -0.000 0.000 0.288 187 T C -0.969 173.904 174.700 0.288 0.000 1.063 187 T CA -0.437 61.755 62.100 0.153 0.000 1.010 187 T CB 1.575 70.511 68.868 0.114 0.000 1.214 187 T HN 1.816 nan 8.240 nan 0.000 0.533 188 A N 0.329 123.257 122.820 0.181 0.000 2.606 188 A HA 0.724 5.044 4.320 -0.000 0.000 0.293 188 A C -1.280 176.366 177.584 0.103 0.000 1.082 188 A CA -0.916 51.236 52.037 0.193 0.000 0.685 188 A CB 1.409 20.543 19.000 0.223 0.000 1.284 188 A HN 0.853 nan 8.150 nan 0.000 0.408 189 E N 1.068 121.327 120.200 0.098 0.000 2.129 189 E HA 0.504 4.854 4.350 -0.000 0.000 0.268 189 E C -1.124 175.368 176.600 -0.179 0.000 0.900 189 E CA -0.207 56.159 56.400 -0.057 0.000 0.755 189 E CB 1.499 31.241 29.700 0.070 0.000 1.117 189 E HN 0.533 nan 8.360 nan 0.000 0.410 190 I N 3.398 123.734 120.570 -0.390 0.000 2.392 190 I HA 0.411 4.581 4.170 -0.000 0.000 0.295 190 I C -0.622 175.106 176.117 -0.648 0.000 0.985 190 I CA -0.634 60.480 61.300 -0.311 0.000 1.221 190 I CB 0.723 38.633 38.000 -0.151 0.000 1.366 190 I HN 0.352 nan 8.210 nan 0.000 0.467 191 F N 3.597 123.548 119.950 0.001 0.000 2.556 191 F HA 0.569 5.096 4.527 0.000 0.000 0.314 191 F C -0.085 175.706 175.800 -0.014 0.000 1.106 191 F CA -0.615 57.374 58.000 -0.019 0.000 0.911 191 F CB 1.949 40.941 39.000 -0.013 0.000 1.190 191 F HN 0.402 nan 8.300 nan 0.000 0.448 192 E N 1.462 121.741 120.200 0.133 0.000 2.366 192 E HA 0.291 4.641 4.350 -0.000 0.000 0.278 192 E C -1.506 175.106 176.600 0.020 0.000 0.923 192 E CA -0.749 55.689 56.400 0.063 0.000 0.761 192 E CB 1.828 31.549 29.700 0.035 0.000 1.231 192 E HN 0.682 nan 8.360 nan 0.000 0.443 193 E N 1.922 122.109 120.200 -0.022 0.000 2.384 193 E HA -0.010 4.340 4.350 -0.000 0.000 0.266 193 E C 0.379 176.928 176.600 -0.084 0.000 1.012 193 E CA 0.204 56.544 56.400 -0.101 0.000 0.901 193 E CB 0.942 30.554 29.700 -0.147 0.000 0.967 193 E HN 0.479 nan 8.360 nan 0.000 0.435 194 E N 1.840 121.959 120.200 -0.135 0.000 2.150 194 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 194 E C -0.244 176.418 176.600 0.104 0.000 0.985 194 E CA 1.120 57.526 56.400 0.010 0.000 0.814 194 E CB 0.043 29.774 29.700 0.053 0.000 0.752 194 E HN 0.453 nan 8.360 nan 0.000 0.466 195 Y N -3.992 116.189 120.300 -0.198 0.000 2.677 195 Y HA 0.415 4.964 4.550 -0.000 0.000 0.334 195 Y C -3.078 172.565 175.900 -0.430 0.000 1.196 195 Y CA -3.366 54.370 58.100 -0.607 0.000 1.059 195 Y CB 0.183 38.256 38.460 -0.645 0.000 1.315 195 Y HN -0.288 nan 8.280 nan 0.000 0.455 196 P HA 0.080 nan 4.420 nan 0.000 0.256 196 P C -0.467 176.739 177.300 -0.158 0.000 1.173 196 P CA 1.060 64.044 63.100 -0.192 0.000 0.768 196 P CB 0.208 31.830 31.700 -0.129 0.000 0.758 197 R N 0.199 120.584 120.500 -0.192 0.000 3.953 197 R HA -0.160 4.180 4.340 -0.000 0.000 0.340 197 R C 0.940 177.067 176.300 -0.289 0.000 1.195 197 R CA 0.844 56.839 56.100 -0.176 0.000 0.929 197 R CB -2.413 27.836 30.300 -0.085 0.000 1.402 197 R HN 0.660 nan 8.270 nan 0.000 0.540 198 G N 0.914 109.341 108.800 -0.622 0.000 2.531 198 G HA2 0.560 4.520 3.960 -0.000 0.000 0.281 198 G HA3 0.560 4.520 3.960 -0.000 0.000 0.281 198 G C -2.356 172.204 174.900 -0.567 0.000 1.382 198 G CA -1.010 43.475 45.100 -1.024 0.000 1.045 198 G HN -0.113 nan 8.290 nan 0.000 0.533 199 P HA 0.210 nan 4.420 nan 0.000 0.267 199 P C -0.555 176.638 177.300 -0.178 0.000 1.200 199 P CA 0.195 63.172 63.100 -0.205 0.000 0.772 199 P CB 0.695 32.334 31.700 -0.103 0.000 0.855 200 I N 2.501 123.014 120.570 -0.095 0.000 2.460 200 I HA 0.386 4.556 4.170 -0.000 0.000 0.298 200 I C 0.497 176.626 176.117 0.019 0.000 0.989 200 I CA -0.424 60.851 61.300 -0.042 0.000 1.173 200 I CB 1.361 39.342 38.000 -0.031 0.000 1.338 200 I HN 0.158 nan 8.210 nan 0.000 0.456 201 K N 4.444 124.880 120.400 0.059 0.000 2.508 201 K HA 0.474 4.793 4.320 -0.000 0.000 0.260 201 K C -0.847 175.813 176.600 0.101 0.000 0.949 201 K CA -1.070 55.264 56.287 0.078 0.000 0.834 201 K CB 2.625 35.140 32.500 0.025 0.000 1.365 201 K HN 0.461 nan 8.250 nan 0.000 0.437 202 R N 1.768 122.297 120.500 0.048 0.000 2.590 202 R HA 0.036 4.376 4.340 -0.000 0.000 0.274 202 R C -0.647 175.528 176.300 -0.208 0.000 1.061 202 R CA 0.362 56.309 56.100 -0.254 0.000 1.081 202 R CB 0.567 30.647 30.300 -0.366 0.000 0.984 202 R HN 0.457 nan 8.270 nan 0.000 0.448 203 K N 6.391 126.624 120.400 -0.278 0.000 2.527 203 K HA 0.346 4.666 4.320 -0.000 0.000 0.240 203 K C -2.252 174.255 176.600 -0.154 0.000 0.989 203 K CA -1.910 54.281 56.287 -0.160 0.000 0.985 203 K CB 1.215 33.645 32.500 -0.117 0.000 1.221 203 K HN 0.474 nan 8.250 nan 0.000 0.458 204 P HA 0.117 nan 4.420 nan 0.000 0.274 204 P C -0.362 176.897 177.300 -0.069 0.000 1.246 204 P CA -0.425 62.634 63.100 -0.069 0.000 0.795 204 P CB 1.186 32.872 31.700 -0.024 0.000 1.006 205 L N 0.000 121.186 121.223 -0.062 0.000 2.949 205 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 205 L CA 0.000 54.793 54.840 -0.078 0.000 0.813 205 L CB 0.000 42.007 42.059 -0.087 0.000 0.961 205 L HN 0.000 nan 8.230 nan 0.000 0.502