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 1eep_1_B DATA FIRST_RESID 3 DATA SEQUENCE NKITKEALTF DDVSLIPRKS SVLPSEVSLK TQLTKNISLN IPFLSSAMDT DATA SEQUENCE VTESQMAIAI AKEGGIGIIH KNMSIEAQRK EIEKVKTYXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXDFP NACKDLNNKL RVGAAVSIDI DATA SEQUENCE DTIERVEELV KAHVDILVID SAHGHSTRII ELIKKIKTKY PNLDLIAGNI DATA SEQUENCE VTKEAALDLI SVGADCLKVG IGPGSICTTR IVAGVGVPQI TAICDVYEAC DATA SEQUENCE NNTNICIIAD GGIRFSGDVV KAIAAGADSV MIGNLFAGTK ESPSEEIIYN DATA SEQUENCE GKKFKSYXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XGMVPYSGKL DATA SEQUENCE KDILTQLKGG LMSGMGYLGA ATISDLKINS KFVKISH 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 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.508 175.510 -0.003 0.000 1.280 3 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 3 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 4 K N 0.090 120.488 120.400 -0.003 0.000 2.103 4 K HA 0.018 4.338 4.320 -0.000 0.000 0.207 4 K C 0.575 177.171 176.600 -0.006 0.000 1.048 4 K CA 1.216 57.501 56.287 -0.004 0.000 0.930 4 K CB -0.045 32.453 32.500 -0.005 0.000 0.716 4 K HN 0.762 nan 8.250 nan 0.000 0.444 5 I N 1.851 122.417 120.570 -0.006 0.000 2.313 5 I HA 0.091 4.261 4.170 -0.000 0.000 0.286 5 I C 1.240 177.352 176.117 -0.008 0.000 1.091 5 I CA 0.175 61.469 61.300 -0.008 0.000 1.216 5 I CB -0.007 37.988 38.000 -0.009 0.000 1.434 5 I HN 0.043 nan 8.210 nan 0.000 0.487 6 T N 4.328 118.877 114.554 -0.008 0.000 3.163 6 T HA 0.252 4.602 4.350 -0.000 0.000 0.252 6 T C 0.800 175.494 174.700 -0.010 0.000 1.056 6 T CA 0.497 62.592 62.100 -0.007 0.000 0.947 6 T CB 0.347 69.213 68.868 -0.004 0.000 1.016 6 T HN 0.394 nan 8.240 nan 0.000 0.554 7 K N 0.060 120.452 120.400 -0.014 0.000 2.685 7 K HA 0.359 4.679 4.320 -0.000 0.000 0.290 7 K C -1.979 174.607 176.600 -0.023 0.000 1.018 7 K CA -0.648 55.628 56.287 -0.018 0.000 0.860 7 K CB 1.761 34.248 32.500 -0.021 0.000 1.498 7 K HN 0.112 nan 8.250 nan 0.000 0.390 8 E N 1.389 121.572 120.200 -0.027 0.000 2.489 8 E HA 0.444 4.794 4.350 -0.000 0.000 0.232 8 E C -1.262 175.311 176.600 -0.046 0.000 0.990 8 E CA -0.477 55.904 56.400 -0.032 0.000 0.768 8 E CB 1.052 30.736 29.700 -0.027 0.000 1.270 8 E HN 0.648 nan 8.360 nan 0.000 0.423 9 A N 4.237 127.025 122.820 -0.053 0.000 2.445 9 A HA 0.518 4.838 4.320 -0.000 0.000 0.242 9 A C -0.499 177.031 177.584 -0.091 0.000 1.075 9 A CA -0.243 51.750 52.037 -0.073 0.000 0.777 9 A CB 0.315 19.271 19.000 -0.073 0.000 1.013 9 A HN 0.686 nan 8.150 nan 0.000 0.493 10 L N 1.580 122.728 121.223 -0.126 0.000 2.346 10 L HA 0.538 4.878 4.340 -0.000 0.000 0.276 10 L C 0.800 177.547 176.870 -0.206 0.000 1.006 10 L CA -0.633 54.116 54.840 -0.152 0.000 0.817 10 L CB 2.234 44.184 42.059 -0.182 0.000 1.272 10 L HN 0.941 nan 8.230 nan 0.000 0.421 11 T N -2.386 112.059 114.554 -0.180 0.000 2.880 11 T HA 0.414 4.764 4.350 -0.000 0.000 0.279 11 T C 1.074 175.660 174.700 -0.190 0.000 0.990 11 T CA -0.368 61.589 62.100 -0.238 0.000 0.938 11 T CB 0.628 69.423 68.868 -0.123 0.000 1.206 11 T HN 0.327 nan 8.240 nan 0.000 0.573 12 F N 0.498 120.430 119.950 -0.031 0.000 2.134 12 F HA -0.063 4.464 4.527 -0.000 0.000 0.299 12 F C 2.510 178.318 175.800 0.013 0.000 1.097 12 F CA 1.201 59.199 58.000 -0.003 0.000 1.264 12 F CB -0.171 38.856 39.000 0.046 0.000 1.001 12 F HN 0.577 nan 8.300 nan 0.000 0.479 13 D N -0.281 120.241 120.400 0.204 0.000 2.317 13 D HA -0.112 4.528 4.640 -0.000 0.000 0.211 13 D C 0.954 177.289 176.300 0.058 0.000 0.966 13 D CA 0.826 54.902 54.000 0.125 0.000 0.876 13 D CB -0.285 40.584 40.800 0.115 0.000 0.927 13 D HN 0.370 nan 8.370 nan 0.000 0.519 14 D N 0.696 121.107 120.400 0.019 0.000 2.336 14 D HA 0.030 4.670 4.640 -0.000 0.000 0.229 14 D C 0.340 176.629 176.300 -0.018 0.000 1.061 14 D CA 0.206 54.199 54.000 -0.012 0.000 0.875 14 D CB 1.161 41.932 40.800 -0.047 0.000 0.904 14 D HN 0.016 nan 8.370 nan 0.000 0.525 15 V N -0.762 119.157 119.914 0.009 0.000 3.114 15 V HA 0.514 4.634 4.120 -0.000 0.000 0.308 15 V C -1.226 174.959 176.094 0.153 0.000 1.168 15 V CA -0.605 61.715 62.300 0.034 0.000 1.015 15 V CB 2.666 34.387 31.823 -0.170 0.000 1.050 15 V HN -0.065 nan 8.190 nan 0.000 0.433 16 S N 3.036 118.878 115.700 0.236 0.000 2.536 16 S HA 0.689 5.159 4.470 -0.000 0.000 0.271 16 S C -1.386 173.330 174.600 0.193 0.000 1.134 16 S CA -0.542 57.772 58.200 0.190 0.000 0.897 16 S CB 1.397 64.638 63.200 0.068 0.000 1.094 16 S HN 0.619 nan 8.310 nan 0.000 0.473 17 L N 4.205 125.459 121.223 0.052 0.000 2.349 17 L HA 0.499 4.839 4.340 -0.000 0.000 0.275 17 L C -0.285 176.522 176.870 -0.106 0.000 1.115 17 L CA -0.443 54.317 54.840 -0.133 0.000 0.820 17 L CB 0.783 42.715 42.059 -0.212 0.000 1.135 17 L HN 0.585 nan 8.230 nan 0.000 0.445 18 I N 4.471 124.975 120.570 -0.110 0.000 2.325 18 I HA 0.227 4.397 4.170 -0.000 0.000 0.291 18 I C -1.940 174.147 176.117 -0.050 0.000 1.019 18 I CA -1.865 59.396 61.300 -0.064 0.000 1.302 18 I CB 0.928 38.904 38.000 -0.041 0.000 1.401 18 I HN 0.329 nan 8.210 nan 0.000 0.485 19 P HA 0.171 nan 4.420 nan 0.000 0.267 19 P C -0.739 176.581 177.300 0.032 0.000 1.200 19 P CA -0.009 63.121 63.100 0.050 0.000 0.772 19 P CB 0.541 32.302 31.700 0.102 0.000 0.855 20 R N 1.179 121.702 120.500 0.039 0.000 2.888 20 R HA 0.387 4.727 4.340 -0.000 0.000 0.266 20 R C -0.156 176.154 176.300 0.017 0.000 1.020 20 R CA -1.259 54.850 56.100 0.016 0.000 0.963 20 R CB 1.619 31.918 30.300 -0.001 0.000 1.197 20 R HN 0.372 nan 8.270 nan 0.000 0.481 21 K N 1.317 121.722 120.400 0.007 0.000 2.472 21 K HA 0.007 4.327 4.320 -0.000 0.000 0.280 21 K C -0.576 176.021 176.600 -0.005 0.000 1.028 21 K CA 0.539 56.827 56.287 0.002 0.000 1.045 21 K CB 0.559 33.059 32.500 -0.001 0.000 0.902 21 K HN 0.446 nan 8.250 nan 0.000 0.478 22 S N 2.313 118.005 115.700 -0.014 0.000 2.536 22 S HA 0.357 4.827 4.470 -0.000 0.000 0.298 22 S C -0.343 174.241 174.600 -0.027 0.000 1.083 22 S CA -0.761 57.425 58.200 -0.023 0.000 0.995 22 S CB 1.708 64.884 63.200 -0.040 0.000 1.058 22 S HN 0.605 nan 8.310 nan 0.000 0.488 23 S N 1.826 117.512 115.700 -0.024 0.000 2.749 23 S HA 0.276 4.746 4.470 -0.000 0.000 0.246 23 S C -0.427 174.159 174.600 -0.025 0.000 1.023 23 S CA -0.251 57.936 58.200 -0.022 0.000 1.012 23 S CB 0.415 63.606 63.200 -0.015 0.000 0.942 23 S HN 0.912 nan 8.310 nan 0.000 0.531 24 V N -0.663 119.233 119.914 -0.031 0.000 2.760 24 V HA 0.716 4.836 4.120 -0.000 0.000 0.309 24 V C -0.761 175.306 176.094 -0.045 0.000 1.077 24 V CA -1.130 61.151 62.300 -0.031 0.000 0.910 24 V CB 1.374 33.183 31.823 -0.023 0.000 1.008 24 V HN 0.041 nan 8.190 nan 0.000 0.424 25 L N 6.495 127.693 121.223 -0.041 0.000 2.418 25 L HA 0.563 4.903 4.340 -0.000 0.000 0.265 25 L C -1.058 175.786 176.870 -0.043 0.000 1.143 25 L CA -1.406 53.404 54.840 -0.051 0.000 0.809 25 L CB 1.162 43.197 42.059 -0.040 0.000 1.124 25 L HN 0.538 nan 8.230 nan 0.000 0.456 26 P HA -0.120 nan 4.420 nan 0.000 0.223 26 P C 0.956 178.248 177.300 -0.013 0.000 1.151 26 P CA 1.040 64.123 63.100 -0.029 0.000 0.787 26 P CB 0.168 31.848 31.700 -0.033 0.000 0.788 27 S N -1.012 114.678 115.700 -0.017 0.000 2.603 27 S HA 0.043 4.513 4.470 -0.000 0.000 0.220 27 S C 1.470 176.066 174.600 -0.006 0.000 0.967 27 S CA 0.257 58.451 58.200 -0.009 0.000 0.920 27 S CB -0.654 62.539 63.200 -0.012 0.000 0.773 27 S HN 0.224 nan 8.310 nan 0.000 0.529 28 E N 0.459 120.653 120.200 -0.010 0.000 2.498 28 E HA 0.256 4.606 4.350 -0.000 0.000 0.203 28 E C -0.437 176.161 176.600 -0.003 0.000 1.013 28 E CA -0.195 56.200 56.400 -0.007 0.000 0.927 28 E CB 0.832 30.524 29.700 -0.012 0.000 1.012 28 E HN 0.269 nan 8.360 nan 0.000 0.482 29 V N 1.379 121.293 119.914 -0.001 0.000 2.775 29 V HA 0.048 4.168 4.120 -0.000 0.000 0.299 29 V C 0.257 176.358 176.094 0.012 0.000 1.062 29 V CA -0.036 62.266 62.300 0.004 0.000 1.063 29 V CB 1.642 33.468 31.823 0.005 0.000 0.994 29 V HN 0.041 nan 8.190 nan 0.000 0.483 30 S N 3.621 119.327 115.700 0.011 0.000 2.480 30 S HA 0.414 4.884 4.470 -0.000 0.000 0.286 30 S C 0.186 174.798 174.600 0.020 0.000 1.180 30 S CA -0.643 57.567 58.200 0.016 0.000 1.075 30 S CB 0.920 64.127 63.200 0.012 0.000 0.996 30 S HN 0.518 nan 8.310 nan 0.000 0.487 31 L N 4.353 125.595 121.223 0.033 0.000 2.607 31 L HA 0.381 4.721 4.340 -0.000 0.000 0.228 31 L C 0.761 177.649 176.870 0.029 0.000 1.123 31 L CA 0.567 55.431 54.840 0.040 0.000 0.890 31 L CB -0.462 41.648 42.059 0.084 0.000 1.103 31 L HN 0.622 nan 8.230 nan 0.000 0.468 32 K N -0.476 119.939 120.400 0.025 0.000 2.355 32 K HA 0.318 4.638 4.320 -0.000 0.000 0.270 32 K C 0.305 176.907 176.600 0.005 0.000 1.003 32 K CA 0.231 56.530 56.287 0.021 0.000 0.957 32 K CB 0.763 33.276 32.500 0.022 0.000 0.939 32 K HN -0.078 nan 8.250 nan 0.000 0.482 33 T N 0.830 115.385 114.554 0.002 0.000 2.754 33 T HA 0.183 4.533 4.350 -0.000 0.000 0.296 33 T C -1.691 173.010 174.700 0.001 0.000 1.205 33 T CA -0.728 61.367 62.100 -0.008 0.000 1.009 33 T CB 1.617 70.463 68.868 -0.036 0.000 1.368 33 T HN 0.434 nan 8.240 nan 0.000 0.509 34 Q N 1.766 121.567 119.800 0.002 0.000 2.340 34 Q HA 0.478 4.818 4.340 -0.000 0.000 0.259 34 Q C 0.240 176.246 176.000 0.009 0.000 0.964 34 Q CA -0.397 55.412 55.803 0.010 0.000 0.900 34 Q CB 1.410 30.158 28.738 0.016 0.000 1.228 34 Q HN 0.522 nan 8.270 nan 0.000 0.449 35 L N 3.046 124.277 121.223 0.012 0.000 2.127 35 L HA 0.265 4.605 4.340 -0.000 0.000 0.203 35 L C 0.335 177.214 176.870 0.016 0.000 1.080 35 L CA 1.701 56.549 54.840 0.013 0.000 0.768 35 L CB 0.065 42.134 42.059 0.016 0.000 0.924 35 L HN 0.821 nan 8.230 nan 0.000 0.444 36 T N -6.772 107.792 114.554 0.017 0.000 2.762 36 T HA 0.445 4.795 4.350 -0.000 0.000 0.301 36 T C 0.800 175.510 174.700 0.018 0.000 1.299 36 T CA -0.183 61.927 62.100 0.017 0.000 1.005 36 T CB 1.142 70.020 68.868 0.016 0.000 1.377 36 T HN -0.035 nan 8.240 nan 0.000 0.504 37 K N 0.602 121.013 120.400 0.017 0.000 2.211 37 K HA -0.084 4.236 4.320 -0.000 0.000 0.204 37 K C 1.543 178.153 176.600 0.017 0.000 1.047 37 K CA 2.110 58.407 56.287 0.017 0.000 0.935 37 K CB -1.180 31.330 32.500 0.016 0.000 0.728 37 K HN 0.720 nan 8.250 nan 0.000 0.452 38 N N -0.883 117.827 118.700 0.017 0.000 2.282 38 N HA 0.205 4.945 4.740 -0.000 0.000 0.185 38 N C -0.255 175.266 175.510 0.018 0.000 1.099 38 N CA 0.179 53.239 53.050 0.018 0.000 0.878 38 N CB 0.882 39.380 38.487 0.019 0.000 0.993 38 N HN 0.414 nan 8.380 nan 0.000 0.481 39 I N 1.123 121.703 120.570 0.018 0.000 2.466 39 I HA 0.185 4.355 4.170 -0.000 0.000 0.289 39 I C -0.200 175.927 176.117 0.018 0.000 1.026 39 I CA -0.586 60.725 61.300 0.018 0.000 1.078 39 I CB 2.004 40.015 38.000 0.018 0.000 1.249 39 I HN -0.105 nan 8.210 nan 0.000 0.429 40 S N 6.771 122.482 115.700 0.019 0.000 2.704 40 S HA 0.871 5.341 4.470 -0.000 0.000 0.305 40 S C -0.794 173.819 174.600 0.022 0.000 1.107 40 S CA -0.803 57.408 58.200 0.018 0.000 0.993 40 S CB 2.189 65.400 63.200 0.018 0.000 1.110 40 S HN 0.496 nan 8.310 nan 0.000 0.534 41 L N 1.068 122.305 121.223 0.024 0.000 2.371 41 L HA 0.524 4.864 4.340 -0.000 0.000 0.262 41 L C 0.344 177.239 176.870 0.041 0.000 1.006 41 L CA -1.035 53.826 54.840 0.035 0.000 0.818 41 L CB 1.906 43.988 42.059 0.039 0.000 1.354 41 L HN 0.633 nan 8.230 nan 0.000 0.415 42 N N 1.509 120.243 118.700 0.055 0.000 2.416 42 N HA 0.151 4.891 4.740 -0.000 0.000 0.177 42 N C -0.203 175.358 175.510 0.085 0.000 1.036 42 N CA 0.688 53.774 53.050 0.061 0.000 0.901 42 N CB 0.379 38.902 38.487 0.061 0.000 0.976 42 N HN 0.503 nan 8.380 nan 0.000 0.444 43 I N -2.827 117.816 120.570 0.122 0.000 2.619 43 I HA 0.408 4.578 4.170 -0.000 0.000 0.292 43 I C -2.612 173.584 176.117 0.132 0.000 1.100 43 I CA -2.370 59.051 61.300 0.201 0.000 1.043 43 I CB 3.030 41.256 38.000 0.376 0.000 1.239 43 I HN -0.307 nan 8.210 nan 0.000 0.420 44 P HA 0.150 nan 4.420 nan 0.000 0.262 44 P C -1.093 175.854 177.300 -0.589 0.000 1.647 44 P CA 0.496 63.390 63.100 -0.343 0.000 0.865 44 P CB -0.869 30.587 31.700 -0.408 0.000 1.834 45 F N 0.380 120.370 119.950 0.067 0.000 2.529 45 F HA 0.440 4.967 4.527 -0.000 0.000 0.320 45 F C 0.385 176.254 175.800 0.114 0.000 1.118 45 F CA -1.147 56.917 58.000 0.106 0.000 0.915 45 F CB 1.973 41.080 39.000 0.178 0.000 1.161 45 F HN -0.215 nan 8.300 nan 0.000 0.445 46 L N 2.338 123.732 121.223 0.285 0.000 2.365 46 L HA 0.574 4.914 4.340 -0.000 0.000 0.273 46 L C -0.257 176.783 176.870 0.284 0.000 1.000 46 L CA -0.908 54.057 54.840 0.210 0.000 0.819 46 L CB 2.106 44.234 42.059 0.115 0.000 1.284 46 L HN 0.664 nan 8.230 nan 0.000 0.418 47 S N 0.644 116.504 115.700 0.266 0.000 2.489 47 S HA 0.241 4.711 4.470 -0.000 0.000 0.277 47 S C 0.158 174.866 174.600 0.180 0.000 1.230 47 S CA -0.534 57.866 58.200 0.333 0.000 1.053 47 S CB 1.539 64.869 63.200 0.218 0.000 0.955 47 S HN 0.611 nan 8.310 nan 0.000 0.488 48 S N 2.246 118.033 115.700 0.145 0.000 2.552 48 S HA 0.290 4.760 4.470 -0.000 0.000 0.289 48 S C 0.858 175.499 174.600 0.068 0.000 1.304 48 S CA -0.233 58.010 58.200 0.072 0.000 1.063 48 S CB -0.150 63.064 63.200 0.024 0.000 0.848 48 S HN 1.186 nan 8.310 nan 0.000 0.499 49 A N 6.569 129.425 122.820 0.061 0.000 3.051 49 A HA 0.355 4.675 4.320 -0.000 0.000 0.257 49 A C 0.218 177.845 177.584 0.072 0.000 1.785 49 A CA 0.003 52.090 52.037 0.083 0.000 1.420 49 A CB -0.853 18.190 19.000 0.071 0.000 1.063 49 A HN 0.818 nan 8.150 nan 0.000 0.630 50 M N 0.678 120.290 119.600 0.021 0.000 2.456 50 M HA 0.227 4.707 4.480 -0.000 0.000 0.324 50 M C 0.404 176.546 176.300 -0.265 0.000 1.124 50 M CA -0.723 54.524 55.300 -0.089 0.000 0.959 50 M CB 1.873 34.414 32.600 -0.097 0.000 1.692 50 M HN 0.555 nan 8.290 nan 0.000 0.444 51 D N -0.003 120.066 120.400 -0.552 0.000 2.378 51 D HA -0.115 4.524 4.640 -0.000 0.000 0.222 51 D C 1.143 177.181 176.300 -0.438 0.000 0.980 51 D CA 1.382 54.785 54.000 -0.996 0.000 0.907 51 D CB -0.299 40.022 40.800 -0.798 0.000 0.899 51 D HN 0.780 nan 8.370 nan 0.000 0.527 52 T N -2.394 111.967 114.554 -0.321 0.000 3.040 52 T HA 0.149 4.499 4.350 -0.000 0.000 0.250 52 T C 1.749 176.340 174.700 -0.182 0.000 1.058 52 T CA 0.443 62.355 62.100 -0.312 0.000 0.988 52 T CB 0.421 68.959 68.868 -0.549 0.000 0.993 52 T HN 0.181 nan 8.240 nan 0.000 0.519 53 V N -1.010 118.841 119.914 -0.104 0.000 3.058 53 V HA 0.458 4.578 4.120 -0.000 0.000 0.233 53 V C 0.442 176.558 176.094 0.036 0.000 1.255 53 V CA 0.878 63.174 62.300 -0.008 0.000 1.267 53 V CB 0.680 32.529 31.823 0.044 0.000 1.049 53 V HN 0.411 nan 8.190 nan 0.000 0.486 54 T N 0.722 115.315 114.554 0.065 0.000 2.840 54 T HA 0.640 4.990 4.350 -0.000 0.000 0.287 54 T C -0.696 174.089 174.700 0.142 0.000 0.991 54 T CA -0.249 61.903 62.100 0.086 0.000 0.964 54 T CB 1.486 70.398 68.868 0.074 0.000 0.954 54 T HN 0.686 nan 8.240 nan 0.000 0.438 55 E N 1.492 121.740 120.200 0.080 0.000 2.442 55 E HA 0.410 4.760 4.350 -0.000 0.000 0.261 55 E C 1.267 177.868 176.600 0.001 0.000 0.935 55 E CA -0.510 55.923 56.400 0.056 0.000 0.856 55 E CB 1.531 31.284 29.700 0.087 0.000 1.571 55 E HN 0.652 nan 8.360 nan 0.000 0.431 56 S N 0.051 115.743 115.700 -0.015 0.000 2.400 56 S HA -0.360 4.110 4.470 -0.000 0.000 0.234 56 S C 1.870 176.431 174.600 -0.066 0.000 1.049 56 S CA 2.034 60.212 58.200 -0.037 0.000 1.039 56 S CB -0.225 62.962 63.200 -0.022 0.000 0.856 56 S HN 0.471 nan 8.310 nan 0.000 0.465 57 Q N 0.882 120.654 119.800 -0.048 0.000 2.050 57 Q HA -0.028 4.311 4.340 -0.000 0.000 0.202 57 Q C 2.193 178.130 176.000 -0.106 0.000 0.980 57 Q CA 1.920 57.680 55.803 -0.072 0.000 0.840 57 Q CB -0.508 28.212 28.738 -0.031 0.000 0.898 57 Q HN 0.654 nan 8.270 nan 0.000 0.424 58 M N -0.373 119.181 119.600 -0.077 0.000 2.132 58 M HA 0.040 4.520 4.480 -0.000 0.000 0.263 58 M C 1.826 178.054 176.300 -0.121 0.000 1.065 58 M CA 1.950 57.189 55.300 -0.102 0.000 1.122 58 M CB -0.618 31.949 32.600 -0.055 0.000 1.365 58 M HN 0.219 nan 8.290 nan 0.000 0.411 59 A N 0.161 122.926 122.820 -0.092 0.000 1.933 59 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 59 A C 2.201 179.695 177.584 -0.150 0.000 1.175 59 A CA 1.924 53.906 52.037 -0.092 0.000 0.628 59 A CB -1.068 17.894 19.000 -0.064 0.000 0.814 59 A HN 0.616 nan 8.150 nan 0.000 0.444 60 I N -0.523 119.919 120.570 -0.213 0.000 2.233 60 I HA -0.222 3.948 4.170 -0.000 0.000 0.243 60 I C 3.001 178.902 176.117 -0.361 0.000 1.093 60 I CA 0.902 61.988 61.300 -0.357 0.000 1.380 60 I CB -0.389 37.290 38.000 -0.536 0.000 1.067 60 I HN 0.353 nan 8.210 nan 0.000 0.413 61 A N 0.937 123.582 122.820 -0.293 0.000 1.865 61 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 61 A C 2.390 179.841 177.584 -0.221 0.000 1.191 61 A CA 1.884 53.766 52.037 -0.258 0.000 0.623 61 A CB -0.927 17.947 19.000 -0.210 0.000 0.826 61 A HN 0.459 nan 8.150 nan 0.000 0.444 62 I N -0.822 119.625 120.570 -0.205 0.000 2.315 62 I HA -0.164 4.006 4.170 -0.000 0.000 0.248 62 I C 2.608 178.667 176.117 -0.097 0.000 1.117 62 I CA 1.195 62.397 61.300 -0.164 0.000 1.404 62 I CB -0.111 37.796 38.000 -0.155 0.000 1.071 62 I HN 0.329 nan 8.210 nan 0.000 0.419 63 A N 0.566 123.318 122.820 -0.113 0.000 1.930 63 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 63 A C 2.242 179.773 177.584 -0.088 0.000 1.175 63 A CA 1.612 53.599 52.037 -0.082 0.000 0.627 63 A CB -0.455 18.486 19.000 -0.099 0.000 0.815 63 A HN 0.403 nan 8.150 nan 0.000 0.443 64 K N -0.349 119.948 120.400 -0.171 0.000 2.211 64 K HA -0.084 4.236 4.320 -0.000 0.000 0.203 64 K C 1.419 178.027 176.600 0.014 0.000 1.050 64 K CA 1.189 57.360 56.287 -0.194 0.000 0.945 64 K CB 0.024 32.186 32.500 -0.563 0.000 0.732 64 K HN 0.342 nan 8.250 nan 0.000 0.451 65 E N -0.833 119.371 120.200 0.007 0.000 2.442 65 E HA 0.012 4.362 4.350 -0.000 0.000 0.195 65 E C 1.177 177.815 176.600 0.063 0.000 1.030 65 E CA 0.728 57.164 56.400 0.060 0.000 0.869 65 E CB 0.898 30.595 29.700 -0.006 0.000 0.857 65 E HN 0.488 nan 8.360 nan 0.000 0.505 66 G N 0.150 108.979 108.800 0.048 0.000 2.211 66 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.201 66 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.201 66 G C 0.705 175.652 174.900 0.078 0.000 0.997 66 G CA 0.006 45.145 45.100 0.066 0.000 0.652 66 G HN 0.538 nan 8.290 nan 0.000 0.500 67 G N -0.681 108.169 108.800 0.082 0.000 2.773 67 G HA2 0.755 4.715 3.960 -0.000 0.000 0.186 67 G HA3 0.755 4.715 3.960 -0.000 0.000 0.186 67 G C -0.355 174.581 174.900 0.060 0.000 1.411 67 G CA -0.134 45.034 45.100 0.112 0.000 1.054 67 G HN 1.097 nan 8.290 nan 0.000 0.579 68 I N -1.348 119.263 120.570 0.068 0.000 2.842 68 I HA 0.574 4.744 4.170 -0.000 0.000 0.297 68 I C -0.411 175.733 176.117 0.044 0.000 1.380 68 I CA -0.822 60.500 61.300 0.036 0.000 1.018 68 I CB 2.124 40.145 38.000 0.035 0.000 1.311 68 I HN 0.725 nan 8.210 nan 0.000 0.439 69 G N 6.809 115.618 108.800 0.016 0.000 2.388 69 G HA2 0.627 4.587 3.960 -0.000 0.000 0.330 69 G HA3 0.627 4.587 3.960 -0.000 0.000 0.330 69 G C -1.018 173.897 174.900 0.025 0.000 1.142 69 G CA -0.429 44.686 45.100 0.025 0.000 0.908 69 G HN 0.338 nan 8.290 nan 0.000 0.473 70 I N 3.422 124.017 120.570 0.042 0.000 2.359 70 I HA 0.217 4.387 4.170 -0.000 0.000 0.284 70 I C 0.062 176.201 176.117 0.037 0.000 1.018 70 I CA -1.069 60.251 61.300 0.033 0.000 1.173 70 I CB 1.217 39.242 38.000 0.041 0.000 1.326 70 I HN 0.216 nan 8.210 nan 0.000 0.462 71 I N 6.425 126.997 120.570 0.004 0.000 2.598 71 I HA -0.016 4.154 4.170 -0.000 0.000 0.284 71 I C 1.307 177.401 176.117 -0.039 0.000 1.140 71 I CA 0.013 61.297 61.300 -0.027 0.000 1.420 71 I CB -0.302 37.646 38.000 -0.086 0.000 1.387 71 I HN 0.574 nan 8.210 nan 0.000 0.553 72 H N 7.556 126.623 119.070 -0.005 0.000 2.730 72 H HA 0.086 4.642 4.556 -0.000 0.000 0.376 72 H C 0.446 175.770 175.328 -0.006 0.000 1.299 72 H CA -0.262 55.783 56.048 -0.005 0.000 1.447 72 H CB 0.697 30.454 29.762 -0.007 0.000 1.493 72 H HN 0.648 nan 8.280 nan 0.000 0.619 73 K N 0.913 121.354 120.400 0.069 0.000 2.393 73 K HA 0.047 4.367 4.320 -0.000 0.000 0.193 73 K C -0.077 176.562 176.600 0.064 0.000 1.026 73 K CA 0.116 56.410 56.287 0.011 0.000 1.064 73 K CB -0.058 32.459 32.500 0.029 0.000 0.833 73 K HN 0.498 nan 8.250 nan 0.000 0.521 74 N N 2.496 121.358 118.700 0.269 0.000 3.167 74 N HA 0.067 4.807 4.740 -0.000 0.000 0.318 74 N C -0.541 175.068 175.510 0.165 0.000 1.268 74 N CA -0.031 53.160 53.050 0.235 0.000 1.197 74 N CB -0.141 38.495 38.487 0.248 0.000 1.464 74 N HN 0.388 nan 8.380 nan 0.000 0.555 75 M N -2.705 116.920 119.600 0.041 0.000 2.694 75 M HA 0.294 4.774 4.480 -0.000 0.000 0.276 75 M C -0.586 175.705 176.300 -0.014 0.000 1.167 75 M CA -1.123 54.180 55.300 0.006 0.000 0.849 75 M CB 1.232 33.799 32.600 -0.054 0.000 1.705 75 M HN -0.056 nan 8.290 nan 0.000 0.504 76 S N 0.728 116.424 115.700 -0.007 0.000 2.566 76 S HA 0.256 4.726 4.470 -0.000 0.000 0.280 76 S C 0.953 175.540 174.600 -0.023 0.000 1.343 76 S CA -0.449 57.746 58.200 -0.009 0.000 1.036 76 S CB 0.256 63.454 63.200 -0.003 0.000 0.866 76 S HN 0.731 nan 8.310 nan 0.000 0.526 77 I N 0.804 121.363 120.570 -0.019 0.000 2.264 77 I HA -0.194 3.976 4.170 -0.000 0.000 0.248 77 I C 2.788 178.889 176.117 -0.026 0.000 1.111 77 I CA 1.878 63.163 61.300 -0.025 0.000 1.382 77 I CB -0.509 37.480 38.000 -0.018 0.000 1.060 77 I HN 0.885 nan 8.210 nan 0.000 0.418 78 E N 1.441 121.630 120.200 -0.018 0.000 2.051 78 E HA -0.244 4.106 4.350 -0.000 0.000 0.192 78 E C 2.324 178.912 176.600 -0.020 0.000 0.991 78 E CA 1.392 57.783 56.400 -0.015 0.000 0.799 78 E CB -0.014 29.681 29.700 -0.008 0.000 0.748 78 E HN 0.476 nan 8.360 nan 0.000 0.449 79 A N 1.044 123.851 122.820 -0.023 0.000 1.877 79 A HA -0.268 4.052 4.320 -0.000 0.000 0.216 79 A C 2.147 179.701 177.584 -0.049 0.000 1.186 79 A CA 1.836 53.856 52.037 -0.029 0.000 0.620 79 A CB -0.733 18.252 19.000 -0.026 0.000 0.822 79 A HN 0.430 nan 8.150 nan 0.000 0.443 80 Q N -0.736 119.023 119.800 -0.068 0.000 2.224 80 Q HA -0.167 4.172 4.340 -0.000 0.000 0.203 80 Q C 2.258 178.220 176.000 -0.063 0.000 0.970 80 Q CA 1.442 57.191 55.803 -0.090 0.000 0.865 80 Q CB -0.107 28.569 28.738 -0.102 0.000 0.922 80 Q HN 0.679 nan 8.270 nan 0.000 0.445 81 R N -0.028 120.445 120.500 -0.046 0.000 2.090 81 R HA -0.128 4.212 4.340 -0.000 0.000 0.228 81 R C 2.400 178.687 176.300 -0.022 0.000 1.110 81 R CA 1.720 57.799 56.100 -0.035 0.000 0.973 81 R CB -0.129 30.154 30.300 -0.029 0.000 0.869 81 R HN 0.140 nan 8.270 nan 0.000 0.440 82 K N 1.026 121.415 120.400 -0.019 0.000 2.103 82 K HA -0.068 4.252 4.320 -0.000 0.000 0.204 82 K C 1.841 178.437 176.600 -0.008 0.000 1.052 82 K CA 1.362 57.645 56.287 -0.007 0.000 0.945 82 K CB -0.476 32.021 32.500 -0.005 0.000 0.722 82 K HN 0.214 nan 8.250 nan 0.000 0.443 83 E N 0.567 120.753 120.200 -0.023 0.000 2.058 83 E HA -0.126 4.224 4.350 -0.000 0.000 0.194 83 E C 2.038 178.626 176.600 -0.020 0.000 0.997 83 E CA 1.133 57.517 56.400 -0.027 0.000 0.801 83 E CB -0.228 29.439 29.700 -0.054 0.000 0.746 83 E HN 0.481 nan 8.360 nan 0.000 0.450 84 I N 1.486 122.043 120.570 -0.022 0.000 2.163 84 I HA -0.243 3.927 4.170 -0.000 0.000 0.243 84 I C 2.148 178.273 176.117 0.012 0.000 1.085 84 I CA 1.304 62.598 61.300 -0.010 0.000 1.347 84 I CB -1.224 36.769 38.000 -0.012 0.000 1.044 84 I HN 0.188 nan 8.210 nan 0.000 0.408 85 E N 0.777 120.989 120.200 0.020 0.000 2.118 85 E HA -0.230 4.120 4.350 -0.000 0.000 0.195 85 E C 2.100 178.723 176.600 0.038 0.000 0.992 85 E CA 1.040 57.463 56.400 0.038 0.000 0.804 85 E CB -0.180 29.542 29.700 0.037 0.000 0.741 85 E HN 0.484 nan 8.360 nan 0.000 0.458 86 K N 0.448 120.865 120.400 0.029 0.000 2.211 86 K HA -0.132 4.188 4.320 -0.000 0.000 0.204 86 K C 2.038 178.672 176.600 0.057 0.000 1.047 86 K CA 1.115 57.428 56.287 0.043 0.000 0.935 86 K CB 0.095 32.611 32.500 0.028 0.000 0.728 86 K HN 0.030 nan 8.250 nan 0.000 0.452 87 V N 0.983 120.911 119.914 0.024 0.000 2.575 87 V HA -0.089 4.031 4.120 -0.000 0.000 0.242 87 V C 1.706 177.823 176.094 0.038 0.000 1.045 87 V CA 1.088 63.389 62.300 0.002 0.000 1.065 87 V CB -0.120 31.678 31.823 -0.041 0.000 0.717 87 V HN 0.111 nan 8.190 nan 0.000 0.467 88 K N 1.194 121.617 120.400 0.038 0.000 2.442 88 K HA -0.028 4.292 4.320 -0.000 0.000 0.198 88 K C 1.583 178.209 176.600 0.043 0.000 1.042 88 K CA 1.429 57.739 56.287 0.039 0.000 0.958 88 K CB -0.459 32.070 32.500 0.049 0.000 0.766 88 K HN 0.695 nan 8.250 nan 0.000 0.474 89 T N -3.416 111.176 114.554 0.063 0.000 3.288 89 T HA 0.111 4.461 4.350 -0.000 0.000 0.293 89 T C 0.345 175.089 174.700 0.073 0.000 1.008 89 T CA -0.753 61.377 62.100 0.049 0.000 0.929 89 T CB -0.402 68.486 68.868 0.033 0.000 1.152 89 T HN -0.004 nan 8.240 nan 0.000 0.517 131 F N 1.948 121.908 119.950 0.016 0.000 2.794 131 F HA 0.380 4.907 4.527 -0.000 0.000 0.353 131 F C -1.904 173.904 175.800 0.013 0.000 1.371 131 F CA -1.217 56.791 58.000 0.013 0.000 1.173 131 F CB 1.908 40.919 39.000 0.019 0.000 1.693 131 F HN -0.037 nan 8.300 nan 0.000 0.606 132 P HA -0.131 nan 4.420 nan 0.000 0.223 132 P C 0.384 177.730 177.300 0.075 0.000 1.144 132 P CA 1.325 64.463 63.100 0.064 0.000 0.783 132 P CB 0.453 32.165 31.700 0.020 0.000 0.771 133 N N -0.299 118.461 118.700 0.099 0.000 2.236 133 N HA 0.120 4.860 4.740 -0.000 0.000 0.196 133 N C 0.703 176.265 175.510 0.088 0.000 1.114 133 N CA 0.001 53.102 53.050 0.086 0.000 0.859 133 N CB -0.002 38.535 38.487 0.082 0.000 0.982 133 N HN 0.075 nan 8.380 nan 0.000 0.493 134 A N 1.015 123.902 122.820 0.111 0.000 2.608 134 A HA -0.079 4.241 4.320 -0.000 0.000 0.239 134 A C 0.447 178.057 177.584 0.044 0.000 1.018 134 A CA 0.308 52.387 52.037 0.069 0.000 0.766 134 A CB -0.161 18.884 19.000 0.075 0.000 0.928 134 A HN 0.419 nan 8.150 nan 0.000 0.512 135 C N 4.686 124.000 119.300 0.023 0.000 2.223 135 C HA 0.584 5.044 4.460 -0.000 0.000 0.324 135 C C 0.365 175.362 174.990 0.013 0.000 1.196 135 C CA -0.654 58.378 59.018 0.022 0.000 1.628 135 C CB -1.228 26.526 27.740 0.024 0.000 2.229 135 C HN 0.847 nan 8.230 nan 0.000 0.486 136 K N 3.509 123.920 120.400 0.018 0.000 2.295 136 K HA 0.559 4.879 4.320 -0.000 0.000 0.239 136 K C -0.435 176.173 176.600 0.014 0.000 0.991 136 K CA -0.638 55.658 56.287 0.014 0.000 0.845 136 K CB 1.425 33.936 32.500 0.019 0.000 1.197 136 K HN 0.721 nan 8.250 nan 0.000 0.441 137 D N -0.070 120.336 120.400 0.010 0.000 2.447 137 D HA 0.043 4.683 4.640 -0.000 0.000 0.265 137 D C 0.924 177.228 176.300 0.007 0.000 1.250 137 D CA -0.457 53.548 54.000 0.010 0.000 1.046 137 D CB 0.328 41.133 40.800 0.008 0.000 1.095 137 D HN 0.361 nan 8.370 nan 0.000 0.555 138 L N -0.867 120.360 121.223 0.007 0.000 2.633 138 L HA -0.027 4.313 4.340 -0.000 0.000 0.235 138 L C 0.905 177.774 176.870 -0.002 0.000 1.163 138 L CA 0.609 55.452 54.840 0.005 0.000 0.859 138 L CB -0.632 41.432 42.059 0.008 0.000 0.973 138 L HN 0.327 nan 8.230 nan 0.000 0.451 139 N N 0.084 118.778 118.700 -0.010 0.000 2.234 139 N HA 0.016 4.756 4.740 -0.000 0.000 0.227 139 N C 0.115 175.616 175.510 -0.016 0.000 1.151 139 N CA 0.014 53.051 53.050 -0.021 0.000 0.865 139 N CB 0.471 38.931 38.487 -0.046 0.000 1.066 139 N HN 0.109 nan 8.380 nan 0.000 0.515 140 N N 0.494 119.192 118.700 -0.004 0.000 2.741 140 N HA -0.159 4.581 4.740 -0.000 0.000 0.250 140 N C -1.102 174.412 175.510 0.006 0.000 1.115 140 N CA 0.902 53.955 53.050 0.004 0.000 0.724 140 N CB -0.390 38.099 38.487 0.004 0.000 1.090 140 N HN 0.118 nan 8.380 nan 0.000 0.558 141 K N 0.446 120.847 120.400 0.001 0.000 2.164 141 K HA 0.382 4.702 4.320 -0.000 0.000 0.258 141 K C 0.378 176.984 176.600 0.011 0.000 0.951 141 K CA -0.772 55.519 56.287 0.007 0.000 0.844 141 K CB 1.060 33.555 32.500 -0.009 0.000 1.099 141 K HN 0.155 nan 8.250 nan 0.000 0.435 142 L N 2.976 124.209 121.223 0.016 0.000 2.525 142 L HA 0.048 4.388 4.340 -0.000 0.000 0.278 142 L C 1.037 177.903 176.870 -0.007 0.000 1.218 142 L CA 0.304 55.141 54.840 -0.005 0.000 0.878 142 L CB 0.068 42.106 42.059 -0.033 0.000 1.127 142 L HN 0.285 nan 8.230 nan 0.000 0.492 143 R N 2.236 122.731 120.500 -0.008 0.000 2.490 143 R HA 0.540 4.880 4.340 -0.000 0.000 0.280 143 R C -0.829 175.465 176.300 -0.009 0.000 1.077 143 R CA -0.347 55.752 56.100 -0.001 0.000 1.065 143 R CB 1.150 31.453 30.300 0.006 0.000 1.003 143 R HN 0.402 nan 8.270 nan 0.000 0.470 144 V N 0.057 119.970 119.914 -0.003 0.000 3.188 144 V HA 0.745 4.865 4.120 -0.000 0.000 0.305 144 V C 0.086 176.178 176.094 -0.004 0.000 1.232 144 V CA -1.088 61.207 62.300 -0.008 0.000 1.043 144 V CB 2.198 34.013 31.823 -0.014 0.000 1.068 144 V HN 0.939 nan 8.190 nan 0.000 0.439 145 G N -0.270 108.526 108.800 -0.006 0.000 2.730 145 G HA2 0.969 4.929 3.960 -0.000 0.000 0.289 145 G HA3 0.969 4.929 3.960 -0.000 0.000 0.289 145 G C -1.257 173.633 174.900 -0.016 0.000 1.341 145 G CA -0.400 44.696 45.100 -0.008 0.000 0.932 145 G HN 1.502 nan 8.290 nan 0.000 0.481 146 A N -1.059 121.747 122.820 -0.023 0.000 2.520 146 A HA 0.858 5.178 4.320 -0.000 0.000 0.298 146 A C -0.229 177.340 177.584 -0.025 0.000 1.051 146 A CA 0.043 52.060 52.037 -0.033 0.000 0.690 146 A CB 1.387 20.355 19.000 -0.052 0.000 1.281 146 A HN 2.109 nan 8.150 nan 0.000 0.402 147 A N 1.044 123.855 122.820 -0.015 0.000 2.331 147 A HA 0.698 5.018 4.320 -0.000 0.000 0.283 147 A C -0.356 177.221 177.584 -0.011 0.000 1.142 147 A CA -0.364 51.673 52.037 -0.000 0.000 0.812 147 A CB 0.635 19.651 19.000 0.028 0.000 1.074 147 A HN 1.629 nan 8.150 nan 0.000 0.497 148 V N 1.287 121.195 119.914 -0.009 0.000 3.007 148 V HA 0.823 4.943 4.120 -0.000 0.000 0.311 148 V C -0.056 176.037 176.094 -0.001 0.000 1.120 148 V CA -0.016 62.276 62.300 -0.013 0.000 0.980 148 V CB 2.574 34.379 31.823 -0.030 0.000 1.033 148 V HN 1.202 nan 8.190 nan 0.000 0.429 149 S N 2.445 118.146 115.700 0.002 0.000 2.656 149 S HA 0.602 5.072 4.470 -0.000 0.000 0.273 149 S C -1.254 173.350 174.600 0.007 0.000 1.168 149 S CA -0.702 57.503 58.200 0.008 0.000 0.817 149 S CB 1.409 64.618 63.200 0.015 0.000 1.146 149 S HN 0.546 nan 8.310 nan 0.000 0.475 150 I N 3.384 123.960 120.570 0.009 0.000 2.828 150 I HA 0.213 4.383 4.170 -0.000 0.000 0.292 150 I C 0.305 176.427 176.117 0.009 0.000 1.206 150 I CA 1.333 62.638 61.300 0.008 0.000 1.420 150 I CB -0.781 37.224 38.000 0.008 0.000 1.368 150 I HN 0.607 nan 8.210 nan 0.000 0.556 151 D N 4.232 124.637 120.400 0.008 0.000 2.683 151 D HA 0.248 4.888 4.640 -0.000 0.000 0.246 151 D C 0.862 177.167 176.300 0.008 0.000 1.238 151 D CA -0.297 53.709 54.000 0.008 0.000 0.759 151 D CB 1.819 42.624 40.800 0.008 0.000 1.349 151 D HN 0.168 nan 8.370 nan 0.000 0.426 152 I N 0.737 121.312 120.570 0.008 0.000 2.315 152 I HA -0.237 3.933 4.170 -0.000 0.000 0.251 152 I C 1.272 177.394 176.117 0.008 0.000 1.125 152 I CA 2.777 64.082 61.300 0.008 0.000 1.392 152 I CB -1.010 36.995 38.000 0.007 0.000 1.065 152 I HN 0.510 nan 8.210 nan 0.000 0.424 153 D N -2.112 118.292 120.400 0.007 0.000 2.462 153 D HA 0.089 4.729 4.640 -0.000 0.000 0.221 153 D C 1.475 177.779 176.300 0.006 0.000 1.173 153 D CA 0.646 54.650 54.000 0.007 0.000 0.831 153 D CB -0.408 40.395 40.800 0.005 0.000 1.001 153 D HN 0.370 nan 8.370 nan 0.000 0.499 154 T N 0.182 114.740 114.554 0.006 0.000 2.597 154 T HA -0.200 4.150 4.350 -0.000 0.000 0.267 154 T C 1.782 176.485 174.700 0.005 0.000 1.053 154 T CA 1.338 63.439 62.100 0.003 0.000 1.165 154 T CB -0.286 68.585 68.868 0.005 0.000 0.863 154 T HN 0.157 nan 8.240 nan 0.000 0.427 155 I N 1.723 122.305 120.570 0.020 0.000 2.335 155 I HA -0.112 4.058 4.170 -0.000 0.000 0.251 155 I C 2.960 179.104 176.117 0.045 0.000 1.129 155 I CA 2.067 63.393 61.300 0.043 0.000 1.402 155 I CB -1.760 36.273 38.000 0.056 0.000 1.069 155 I HN 0.610 nan 8.210 nan 0.000 0.424 156 E N 0.965 121.181 120.200 0.026 0.000 2.072 156 E HA -0.230 4.120 4.350 -0.000 0.000 0.190 156 E C 2.335 178.938 176.600 0.006 0.000 0.982 156 E CA 1.148 57.561 56.400 0.022 0.000 0.803 156 E CB -0.681 29.028 29.700 0.014 0.000 0.755 156 E HN 0.483 nan 8.360 nan 0.000 0.453 157 R N -0.070 120.426 120.500 -0.007 0.000 2.083 157 R HA -0.109 4.231 4.340 -0.000 0.000 0.237 157 R C 2.458 178.728 176.300 -0.050 0.000 1.137 157 R CA 1.641 57.726 56.100 -0.026 0.000 0.951 157 R CB -0.607 29.677 30.300 -0.027 0.000 0.851 157 R HN 0.337 nan 8.270 nan 0.000 0.434 158 V N 1.348 121.225 119.914 -0.063 0.000 2.332 158 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 158 V C 2.826 178.816 176.094 -0.173 0.000 1.055 158 V CA 2.493 64.707 62.300 -0.144 0.000 1.038 158 V CB -1.003 30.717 31.823 -0.172 0.000 0.651 158 V HN 0.704 nan 8.190 nan 0.000 0.450 159 E N -0.031 120.148 120.200 -0.035 0.000 2.097 159 E HA -0.319 4.031 4.350 -0.000 0.000 0.196 159 E C 2.021 178.620 176.600 -0.003 0.000 1.000 159 E CA 1.690 58.131 56.400 0.070 0.000 0.804 159 E CB -0.540 29.233 29.700 0.121 0.000 0.740 159 E HN 0.714 nan 8.360 nan 0.000 0.454 160 E N -0.133 120.051 120.200 -0.027 0.000 2.072 160 E HA -0.085 4.265 4.350 -0.000 0.000 0.191 160 E C 2.241 178.799 176.600 -0.071 0.000 0.985 160 E CA 0.857 57.233 56.400 -0.040 0.000 0.801 160 E CB -0.298 29.383 29.700 -0.031 0.000 0.750 160 E HN 0.409 nan 8.360 nan 0.000 0.452 161 L N 0.540 121.709 121.223 -0.090 0.000 2.042 161 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 161 L C 2.518 179.310 176.870 -0.129 0.000 1.076 161 L CA 1.088 55.866 54.840 -0.102 0.000 0.749 161 L CB -1.217 40.775 42.059 -0.113 0.000 0.893 161 L HN -0.033 nan 8.230 nan 0.000 0.432 162 V N 0.014 119.824 119.914 -0.173 0.000 2.490 162 V HA -0.270 3.849 4.120 -0.000 0.000 0.250 162 V C 2.871 178.852 176.094 -0.188 0.000 1.061 162 V CA 2.022 64.217 62.300 -0.175 0.000 1.064 162 V CB -1.173 30.517 31.823 -0.221 0.000 0.670 162 V HN 0.598 nan 8.190 nan 0.000 0.461 163 K N 0.009 120.308 120.400 -0.169 0.000 2.288 163 K HA 0.208 4.527 4.320 -0.000 0.000 0.201 163 K C 1.940 178.317 176.600 -0.372 0.000 1.048 163 K CA 1.317 57.458 56.287 -0.243 0.000 0.956 163 K CB -0.730 31.704 32.500 -0.109 0.000 0.746 163 K HN 0.605 nan 8.250 nan 0.000 0.461 164 A N -0.066 122.626 122.820 -0.214 0.000 2.251 164 A HA 0.321 4.641 4.320 -0.000 0.000 0.209 164 A C 0.338 177.930 177.584 0.014 0.000 1.187 164 A CA 0.667 52.657 52.037 -0.078 0.000 0.823 164 A CB -0.520 18.465 19.000 -0.026 0.000 0.846 164 A HN 0.794 nan 8.150 nan 0.000 0.486 165 H N -2.432 116.634 119.070 -0.006 0.000 2.886 165 H HA -0.129 4.427 4.556 -0.000 0.000 0.294 165 H C 0.149 175.469 175.328 -0.014 0.000 1.246 165 H CA 0.494 56.540 56.048 -0.003 0.000 1.142 165 H CB -2.420 27.345 29.762 0.004 0.000 1.358 165 H HN 0.392 nan 8.280 nan 0.000 0.406 166 V N 0.646 120.575 119.914 0.026 0.000 2.788 166 V HA -0.081 4.039 4.120 -0.000 0.000 0.307 166 V C 1.088 177.190 176.094 0.014 0.000 1.069 166 V CA 0.942 63.245 62.300 0.006 0.000 1.173 166 V CB 0.851 32.650 31.823 -0.039 0.000 0.925 166 V HN 0.483 nan 8.190 nan 0.000 0.492 167 D N 4.495 124.905 120.400 0.015 0.000 2.194 167 D HA 0.185 4.825 4.640 -0.000 0.000 0.204 167 D C 0.331 176.634 176.300 0.005 0.000 0.964 167 D CA 1.485 55.495 54.000 0.017 0.000 0.846 167 D CB 0.285 41.095 40.800 0.017 0.000 0.962 167 D HN 0.543 nan 8.370 nan 0.000 0.490 168 I N -0.596 119.970 120.570 -0.006 0.000 2.842 168 I HA 0.294 4.464 4.170 -0.000 0.000 0.297 168 I C -2.058 174.045 176.117 -0.025 0.000 1.380 168 I CA -1.059 60.235 61.300 -0.011 0.000 1.018 168 I CB 1.870 39.870 38.000 0.001 0.000 1.311 168 I HN -0.262 nan 8.210 nan 0.000 0.439 169 L N 6.749 127.953 121.223 -0.032 0.000 2.334 169 L HA 0.658 4.998 4.340 -0.000 0.000 0.276 169 L C -1.135 175.722 176.870 -0.021 0.000 1.014 169 L CA -0.489 54.327 54.840 -0.040 0.000 0.815 169 L CB 1.888 43.906 42.059 -0.068 0.000 1.268 169 L HN 0.344 nan 8.230 nan 0.000 0.428 170 V N 5.892 125.797 119.914 -0.015 0.000 2.334 170 V HA 0.349 4.469 4.120 -0.000 0.000 0.281 170 V C -0.144 175.949 176.094 -0.002 0.000 1.016 170 V CA -0.618 61.681 62.300 -0.002 0.000 0.832 170 V CB 1.381 33.209 31.823 0.008 0.000 0.999 170 V HN 0.430 nan 8.190 nan 0.000 0.439 171 I N 4.016 124.586 120.570 0.000 0.000 2.311 171 I HA 0.260 4.430 4.170 -0.000 0.000 0.297 171 I C 0.301 176.425 176.117 0.011 0.000 1.131 171 I CA 0.185 61.487 61.300 0.003 0.000 1.289 171 I CB 0.274 38.276 38.000 0.003 0.000 1.446 171 I HN 0.524 nan 8.210 nan 0.000 0.524 172 D N 4.577 124.986 120.400 0.015 0.000 2.317 172 D HA 0.295 4.935 4.640 -0.000 0.000 0.234 172 D C -0.361 175.956 176.300 0.027 0.000 1.112 172 D CA 0.226 54.239 54.000 0.023 0.000 0.840 172 D CB 1.507 42.322 40.800 0.025 0.000 1.078 172 D HN 0.447 nan 8.370 nan 0.000 0.486 173 S N 1.651 117.371 115.700 0.034 0.000 2.570 173 S HA 0.593 5.063 4.470 -0.000 0.000 0.286 173 S C 0.697 175.334 174.600 0.063 0.000 1.099 173 S CA -0.362 57.865 58.200 0.045 0.000 0.913 173 S CB 1.740 64.966 63.200 0.043 0.000 1.085 173 S HN 0.338 nan 8.310 nan 0.000 0.480 174 A N 1.852 124.715 122.820 0.072 0.000 2.066 174 A HA 0.117 4.437 4.320 -0.000 0.000 0.218 174 A C 0.785 178.450 177.584 0.135 0.000 1.157 174 A CA 1.240 53.322 52.037 0.074 0.000 0.670 174 A CB -0.467 18.565 19.000 0.053 0.000 0.804 174 A HN 0.869 nan 8.150 nan 0.000 0.453 175 H N -1.280 117.803 119.070 0.023 0.000 2.607 175 H HA 0.453 5.008 4.556 -0.000 0.000 0.248 175 H C 1.113 176.470 175.328 0.050 0.000 1.355 175 H CA -0.788 55.281 56.048 0.035 0.000 1.524 175 H CB 0.063 29.841 29.762 0.027 0.000 1.563 175 H HN 0.044 nan 8.280 nan 0.000 0.509 176 G N 0.810 109.678 108.800 0.115 0.000 2.470 176 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.220 176 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.220 176 G C 0.810 175.700 174.900 -0.015 0.000 1.121 176 G CA 0.236 45.352 45.100 0.027 0.000 0.766 176 G HN 0.555 nan 8.290 nan 0.000 0.553 177 H N 1.085 120.028 119.070 -0.212 0.000 3.001 177 H HA 0.383 4.939 4.556 -0.000 0.000 0.248 177 H C 0.360 175.429 175.328 -0.430 0.000 1.663 177 H CA -0.661 55.243 56.048 -0.240 0.000 1.258 177 H CB -0.854 28.866 29.762 -0.071 0.000 1.547 177 H HN 0.255 nan 8.280 nan 0.000 0.557 178 S N -1.640 113.886 115.700 -0.290 0.000 2.600 178 S HA 0.236 4.706 4.470 -0.000 0.000 0.300 178 S C 1.551 176.072 174.600 -0.133 0.000 1.087 178 S CA -0.174 57.855 58.200 -0.285 0.000 0.965 178 S CB 1.643 64.688 63.200 -0.258 0.000 1.089 178 S HN 0.330 nan 8.310 nan 0.000 0.496 179 T N -0.758 113.728 114.554 -0.112 0.000 2.746 179 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 179 T C 2.301 176.977 174.700 -0.040 0.000 1.039 179 T CA 1.462 63.525 62.100 -0.063 0.000 1.142 179 T CB -1.039 67.797 68.868 -0.054 0.000 0.866 179 T HN 0.906 nan 8.240 nan 0.000 0.444 180 R N 1.340 121.816 120.500 -0.041 0.000 2.096 180 R HA 0.160 4.500 4.340 -0.000 0.000 0.235 180 R C 2.495 178.785 176.300 -0.017 0.000 1.127 180 R CA 1.627 57.713 56.100 -0.023 0.000 0.968 180 R CB -1.455 28.833 30.300 -0.019 0.000 0.861 180 R HN 0.541 nan 8.270 nan 0.000 0.440 181 I N 0.785 121.340 120.570 -0.026 0.000 2.353 181 I HA -0.089 4.081 4.170 -0.000 0.000 0.248 181 I C 2.459 178.573 176.117 -0.004 0.000 1.119 181 I CA 1.010 62.302 61.300 -0.013 0.000 1.417 181 I CB -0.828 37.161 38.000 -0.018 0.000 1.078 181 I HN 0.254 nan 8.210 nan 0.000 0.421 182 I N 1.257 121.825 120.570 -0.004 0.000 2.361 182 I HA -0.248 3.922 4.170 -0.000 0.000 0.251 182 I C 2.863 178.983 176.117 0.006 0.000 1.133 182 I CA 1.599 62.903 61.300 0.007 0.000 1.413 182 I CB -0.589 37.419 38.000 0.014 0.000 1.073 182 I HN 0.286 nan 8.210 nan 0.000 0.424 183 E N 0.892 121.093 120.200 0.001 0.000 2.158 183 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 183 E C 2.146 178.752 176.600 0.009 0.000 0.982 183 E CA 0.658 57.061 56.400 0.004 0.000 0.823 183 E CB -0.608 29.091 29.700 -0.000 0.000 0.766 183 E HN 0.472 nan 8.360 nan 0.000 0.468 184 L N -0.275 120.953 121.223 0.008 0.000 2.072 184 L HA -0.047 4.293 4.340 -0.000 0.000 0.205 184 L C 2.640 179.521 176.870 0.018 0.000 1.079 184 L CA 1.351 56.199 54.840 0.013 0.000 0.752 184 L CB -0.283 41.781 42.059 0.008 0.000 0.906 184 L HN 0.360 nan 8.230 nan 0.000 0.436 185 I N 0.094 120.673 120.570 0.015 0.000 2.142 185 I HA -0.360 3.809 4.170 -0.000 0.000 0.240 185 I C 2.553 178.685 176.117 0.025 0.000 1.078 185 I CA 1.328 62.639 61.300 0.018 0.000 1.343 185 I CB -0.315 37.694 38.000 0.014 0.000 1.046 185 I HN 0.213 nan 8.210 nan 0.000 0.405 186 K N 1.386 121.799 120.400 0.021 0.000 2.074 186 K HA -0.269 4.051 4.320 -0.000 0.000 0.209 186 K C 2.168 178.785 176.600 0.029 0.000 1.048 186 K CA 1.769 58.069 56.287 0.022 0.000 0.926 186 K CB -0.098 32.411 32.500 0.015 0.000 0.713 186 K HN 0.092 nan 8.250 nan 0.000 0.444 187 K N 0.329 120.748 120.400 0.031 0.000 2.002 187 K HA -0.112 4.208 4.320 -0.000 0.000 0.209 187 K C 2.004 178.646 176.600 0.070 0.000 1.048 187 K CA 1.762 58.073 56.287 0.040 0.000 0.930 187 K CB -0.115 32.406 32.500 0.035 0.000 0.714 187 K HN 0.141 nan 8.250 nan 0.000 0.438 188 I N 0.816 121.434 120.570 0.081 0.000 2.226 188 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 188 I C 2.307 178.519 176.117 0.157 0.000 1.100 188 I CA 0.965 62.346 61.300 0.135 0.000 1.374 188 I CB -0.154 37.885 38.000 0.065 0.000 1.057 188 I HN 0.111 nan 8.210 nan 0.000 0.413 189 K N 0.723 121.177 120.400 0.090 0.000 2.147 189 K HA -0.124 4.196 4.320 -0.000 0.000 0.205 189 K C 1.958 178.601 176.600 0.072 0.000 1.049 189 K CA 1.609 57.943 56.287 0.078 0.000 0.936 189 K CB -0.412 32.115 32.500 0.046 0.000 0.722 189 K HN 0.209 nan 8.250 nan 0.000 0.446 190 T N -0.297 114.290 114.554 0.055 0.000 2.896 190 T HA -0.029 4.321 4.350 -0.000 0.000 0.263 190 T C 1.679 176.376 174.700 -0.005 0.000 1.050 190 T CA 1.079 63.193 62.100 0.023 0.000 1.140 190 T CB -0.050 68.825 68.868 0.012 0.000 0.877 190 T HN 0.238 nan 8.240 nan 0.000 0.457 191 K N -0.030 120.374 120.400 0.007 0.000 2.228 191 K HA 0.002 4.322 4.320 -0.000 0.000 0.202 191 K C -0.477 175.907 176.600 -0.360 0.000 1.051 191 K CA 0.830 57.020 56.287 -0.162 0.000 0.960 191 K CB 0.219 32.647 32.500 -0.119 0.000 0.743 191 K HN 0.353 nan 8.250 nan 0.000 0.458 192 Y N 0.193 120.492 120.300 -0.003 0.000 2.535 192 Y HA 0.241 4.791 4.550 -0.000 0.000 0.351 192 Y C -2.068 173.833 175.900 0.001 0.000 1.050 192 Y CA -2.233 55.866 58.100 -0.002 0.000 1.168 192 Y CB 1.441 39.899 38.460 -0.004 0.000 1.116 192 Y HN 0.054 nan 8.280 nan 0.000 0.654 193 P HA -0.143 nan 4.420 nan 0.000 0.223 193 P C 0.030 177.370 177.300 0.067 0.000 1.144 193 P CA 1.433 64.573 63.100 0.067 0.000 0.783 193 P CB 0.416 32.136 31.700 0.032 0.000 0.771 194 N N -1.093 117.659 118.700 0.085 0.000 2.204 194 N HA 0.176 4.916 4.740 -0.000 0.000 0.219 194 N C 0.112 175.663 175.510 0.068 0.000 1.151 194 N CA -0.184 52.906 53.050 0.068 0.000 0.867 194 N CB 0.203 38.727 38.487 0.062 0.000 1.043 194 N HN 0.122 nan 8.380 nan 0.000 0.516 195 L N 1.192 122.462 121.223 0.079 0.000 2.276 195 L HA 0.264 4.604 4.340 -0.000 0.000 0.286 195 L C -0.626 176.257 176.870 0.021 0.000 1.061 195 L CA -0.436 54.426 54.840 0.037 0.000 0.807 195 L CB 0.709 42.766 42.059 -0.002 0.000 1.177 195 L HN 0.098 nan 8.230 nan 0.000 0.429 196 D N 4.641 125.049 120.400 0.012 0.000 2.389 196 D HA 0.367 5.007 4.640 -0.000 0.000 0.247 196 D C -0.599 175.702 176.300 0.001 0.000 1.128 196 D CA 0.395 54.402 54.000 0.011 0.000 0.884 196 D CB 0.976 41.783 40.800 0.012 0.000 1.194 196 D HN 0.297 nan 8.370 nan 0.000 0.441 197 L N 2.794 124.020 121.223 0.005 0.000 2.365 197 L HA 0.509 4.849 4.340 -0.000 0.000 0.273 197 L C -0.546 176.327 176.870 0.005 0.000 1.000 197 L CA -0.833 54.008 54.840 0.001 0.000 0.819 197 L CB 1.681 43.742 42.059 0.004 0.000 1.284 197 L HN 0.253 nan 8.230 nan 0.000 0.418 198 I N 2.585 123.157 120.570 0.004 0.000 2.339 198 I HA 0.487 4.657 4.170 -0.000 0.000 0.290 198 I C 0.162 176.284 176.117 0.007 0.000 0.994 198 I CA -0.300 61.004 61.300 0.008 0.000 1.191 198 I CB 1.829 39.835 38.000 0.010 0.000 1.343 198 I HN 0.635 nan 8.210 nan 0.000 0.458 199 A N 5.296 128.120 122.820 0.008 0.000 2.276 199 A HA 0.712 5.032 4.320 -0.000 0.000 0.316 199 A C 0.653 178.244 177.584 0.012 0.000 1.229 199 A CA -0.280 51.762 52.037 0.008 0.000 0.851 199 A CB 0.605 19.609 19.000 0.006 0.000 1.165 199 A HN 0.884 nan 8.150 nan 0.000 0.513 200 G N 2.144 110.954 108.800 0.016 0.000 4.420 200 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.537 200 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.537 200 G C -0.041 174.878 174.900 0.032 0.000 1.275 200 G CA 0.123 45.239 45.100 0.026 0.000 0.906 200 G HN 0.897 nan 8.290 nan 0.000 0.579 201 N N -0.375 118.352 118.700 0.044 0.000 2.497 201 N HA 0.504 5.244 4.740 -0.000 0.000 0.271 201 N C 0.523 176.073 175.510 0.067 0.000 1.142 201 N CA 0.227 53.305 53.050 0.046 0.000 0.965 201 N CB 0.830 39.343 38.487 0.042 0.000 1.077 201 N HN 0.696 nan 8.380 nan 0.000 0.462 202 I N -2.140 118.455 120.570 0.042 0.000 3.264 202 I HA 0.641 4.811 4.170 -0.000 0.000 0.315 202 I C 0.150 176.276 176.117 0.015 0.000 1.154 202 I CA -1.095 60.230 61.300 0.041 0.000 0.962 202 I CB 2.105 40.100 38.000 -0.009 0.000 1.265 202 I HN 0.206 nan 8.210 nan 0.000 0.463 203 V N -1.652 118.267 119.914 0.008 0.000 3.537 203 V HA 0.340 4.460 4.120 -0.000 0.000 0.315 203 V C 0.059 176.145 176.094 -0.013 0.000 1.541 203 V CA 0.658 62.953 62.300 -0.008 0.000 1.160 203 V CB -0.559 31.256 31.823 -0.013 0.000 0.998 203 V HN 1.040 nan 8.190 nan 0.000 0.473 204 T N -4.319 110.220 114.554 -0.025 0.000 2.901 204 T HA 0.760 5.110 4.350 -0.000 0.000 0.293 204 T C 0.912 175.574 174.700 -0.063 0.000 1.084 204 T CA 0.303 62.384 62.100 -0.032 0.000 1.008 204 T CB 2.105 70.969 68.868 -0.007 0.000 1.170 204 T HN 0.459 nan 8.240 nan 0.000 0.509 205 K N 0.667 121.041 120.400 -0.044 0.000 2.057 205 K HA -0.026 4.294 4.320 -0.000 0.000 0.206 205 K C 1.915 178.470 176.600 -0.076 0.000 1.050 205 K CA 2.123 58.381 56.287 -0.049 0.000 0.935 205 K CB -1.346 31.137 32.500 -0.028 0.000 0.715 205 K HN 0.853 nan 8.250 nan 0.000 0.439 206 E N 0.180 120.338 120.200 -0.070 0.000 2.110 206 E HA 0.012 4.362 4.350 -0.000 0.000 0.193 206 E C 2.324 178.754 176.600 -0.283 0.000 0.988 206 E CA 1.252 57.611 56.400 -0.067 0.000 0.804 206 E CB -0.235 29.505 29.700 0.066 0.000 0.745 206 E HN 0.598 nan 8.360 nan 0.000 0.458 207 A N 0.992 123.487 122.820 -0.541 0.000 1.898 207 A HA -0.029 4.291 4.320 -0.000 0.000 0.216 207 A C 2.365 179.732 177.584 -0.362 0.000 1.181 207 A CA 1.614 53.100 52.037 -0.919 0.000 0.620 207 A CB -0.780 17.836 19.000 -0.640 0.000 0.819 207 A HN 0.289 nan 8.150 nan 0.000 0.442 208 A N -0.564 122.136 122.820 -0.200 0.000 1.933 208 A HA -0.026 4.294 4.320 -0.000 0.000 0.218 208 A C 2.163 179.700 177.584 -0.079 0.000 1.175 208 A CA 1.546 53.521 52.037 -0.103 0.000 0.628 208 A CB -0.564 18.398 19.000 -0.064 0.000 0.814 208 A HN 0.442 nan 8.150 nan 0.000 0.444 209 L N -0.257 120.917 121.223 -0.081 0.000 1.994 209 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 209 L C 2.142 178.995 176.870 -0.028 0.000 1.071 209 L CA 2.040 56.853 54.840 -0.044 0.000 0.745 209 L CB -0.438 41.602 42.059 -0.032 0.000 0.892 209 L HN 0.315 nan 8.230 nan 0.000 0.431 210 D N -0.556 119.827 120.400 -0.028 0.000 2.123 210 D HA -0.189 4.451 4.640 -0.000 0.000 0.196 210 D C 2.310 178.616 176.300 0.009 0.000 0.992 210 D CA 1.233 55.245 54.000 0.021 0.000 0.833 210 D CB -0.217 40.650 40.800 0.113 0.000 0.954 210 D HN 0.259 nan 8.370 nan 0.000 0.455 211 L N 0.247 121.459 121.223 -0.017 0.000 2.141 211 L HA -0.054 4.286 4.340 -0.000 0.000 0.209 211 L C 2.378 179.245 176.870 -0.005 0.000 1.094 211 L CA 0.598 55.434 54.840 -0.007 0.000 0.763 211 L CB -0.206 41.841 42.059 -0.020 0.000 0.908 211 L HN 0.065 nan 8.230 nan 0.000 0.437 212 I N -0.904 119.658 120.570 -0.012 0.000 2.353 212 I HA -0.204 3.966 4.170 -0.000 0.000 0.248 212 I C 2.514 178.630 176.117 -0.001 0.000 1.119 212 I CA 0.743 62.039 61.300 -0.007 0.000 1.417 212 I CB -0.078 37.914 38.000 -0.012 0.000 1.078 212 I HN 0.139 nan 8.210 nan 0.000 0.421 213 S N 0.661 116.361 115.700 -0.000 0.000 2.419 213 S HA -0.133 4.337 4.470 -0.000 0.000 0.235 213 S C 1.749 176.353 174.600 0.007 0.000 1.019 213 S CA 1.576 59.778 58.200 0.004 0.000 0.982 213 S CB -0.247 62.957 63.200 0.007 0.000 0.789 213 S HN 0.483 nan 8.310 nan 0.000 0.490 214 V N -2.241 117.679 119.914 0.009 0.000 3.596 214 V HA 0.667 4.787 4.120 -0.000 0.000 0.289 214 V C 1.143 177.245 176.094 0.013 0.000 1.336 214 V CA 0.352 62.659 62.300 0.012 0.000 1.137 214 V CB -0.468 31.363 31.823 0.014 0.000 0.966 214 V HN 0.448 nan 8.190 nan 0.000 0.428 215 G N -0.358 108.449 108.800 0.011 0.000 2.175 215 G HA2 0.032 3.992 3.960 -0.000 0.000 0.182 215 G HA3 0.032 3.992 3.960 -0.000 0.000 0.182 215 G C 0.330 175.238 174.900 0.013 0.000 1.003 215 G CA -0.045 45.064 45.100 0.014 0.000 0.666 215 G HN 1.484 nan 8.290 nan 0.000 0.506 216 A N 0.358 123.184 122.820 0.009 0.000 2.477 216 A HA 0.532 4.852 4.320 -0.000 0.000 0.246 216 A C 1.059 178.648 177.584 0.009 0.000 1.078 216 A CA 0.906 52.947 52.037 0.008 0.000 0.770 216 A CB 0.282 19.284 19.000 0.004 0.000 1.011 216 A HN 0.236 nan 8.150 nan 0.000 0.494 217 D N 0.199 120.605 120.400 0.010 0.000 2.355 217 D HA 0.114 4.754 4.640 -0.000 0.000 0.206 217 D C -0.006 176.302 176.300 0.013 0.000 1.010 217 D CA 0.732 54.739 54.000 0.012 0.000 0.875 217 D CB 0.501 41.310 40.800 0.014 0.000 0.966 217 D HN 0.476 nan 8.370 nan 0.000 0.512 218 C N 1.136 120.443 119.300 0.012 0.000 2.782 218 C HA 0.535 4.995 4.460 -0.000 0.000 0.328 218 C C -1.522 173.475 174.990 0.013 0.000 1.145 218 C CA -0.768 58.259 59.018 0.015 0.000 1.358 218 C CB 0.351 28.101 27.740 0.016 0.000 1.841 218 C HN 0.054 nan 8.230 nan 0.000 0.477 219 L N 4.476 125.708 121.223 0.015 0.000 2.307 219 L HA 0.555 4.895 4.340 -0.000 0.000 0.284 219 L C -0.170 176.709 176.870 0.016 0.000 1.023 219 L CA -0.346 54.501 54.840 0.012 0.000 0.810 219 L CB 1.436 43.499 42.059 0.007 0.000 1.231 219 L HN 0.612 nan 8.230 nan 0.000 0.423 220 K N 2.463 122.872 120.400 0.015 0.000 2.240 220 K HA 0.523 4.843 4.320 -0.000 0.000 0.271 220 K C -1.119 175.491 176.600 0.017 0.000 1.018 220 K CA -0.496 55.802 56.287 0.018 0.000 0.874 220 K CB 1.409 33.920 32.500 0.020 0.000 1.098 220 K HN 0.331 nan 8.250 nan 0.000 0.458 221 V N 2.999 122.923 119.914 0.017 0.000 2.427 221 V HA 0.747 4.867 4.120 -0.000 0.000 0.286 221 V C 0.221 176.319 176.094 0.007 0.000 1.034 221 V CA -0.220 62.087 62.300 0.011 0.000 0.893 221 V CB 1.346 33.174 31.823 0.009 0.000 0.982 221 V HN 0.975 nan 8.190 nan 0.000 0.452 222 G N 5.367 114.167 108.800 -0.000 0.000 2.046 222 G HA2 0.206 4.166 3.960 -0.000 0.000 0.180 222 G HA3 0.206 4.166 3.960 -0.000 0.000 0.180 222 G C -1.329 173.567 174.900 -0.006 0.000 1.990 222 G CA -0.745 44.350 45.100 -0.008 0.000 0.997 222 G HN 0.563 nan 8.290 nan 0.000 0.592 223 I N 1.662 122.220 120.570 -0.021 0.000 2.534 223 I HA 0.485 4.655 4.170 -0.000 0.000 0.286 223 I C 0.983 177.076 176.117 -0.039 0.000 1.094 223 I CA -0.148 61.138 61.300 -0.022 0.000 1.055 223 I CB 2.047 40.035 38.000 -0.019 0.000 1.225 223 I HN 1.229 nan 8.210 nan 0.000 0.435 224 G N 7.044 115.823 108.800 -0.036 0.000 2.372 224 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.290 224 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.290 224 G C -2.308 172.561 174.900 -0.051 0.000 0.965 224 G CA -0.460 44.616 45.100 -0.040 0.000 1.263 224 G HN 0.513 nan 8.290 nan 0.000 0.498 225 P HA 0.132 nan 4.420 nan 0.000 0.224 225 P C 1.418 178.675 177.300 -0.073 0.000 1.157 225 P CA 1.722 64.769 63.100 -0.090 0.000 0.799 225 P CB 0.459 32.095 31.700 -0.106 0.000 0.809 226 G N -1.475 107.301 108.800 -0.040 0.000 2.453 226 G HA2 0.307 4.267 3.960 -0.000 0.000 0.323 226 G HA3 0.307 4.267 3.960 -0.000 0.000 0.323 226 G C 0.660 175.548 174.900 -0.020 0.000 1.198 226 G CA -0.214 44.871 45.100 -0.024 0.000 0.959 226 G HN -0.222 nan 8.290 nan 0.000 0.482 227 S N 0.763 116.454 115.700 -0.015 0.000 2.419 227 S HA -0.128 4.342 4.470 -0.000 0.000 0.233 227 S C 2.069 176.664 174.600 -0.008 0.000 1.016 227 S CA 0.915 59.107 58.200 -0.013 0.000 0.974 227 S CB -0.144 63.051 63.200 -0.009 0.000 0.786 227 S HN 0.683 nan 8.310 nan 0.000 0.492 228 I N -0.607 119.961 120.570 -0.004 0.000 3.812 228 I HA 0.266 4.436 4.170 -0.000 0.000 0.320 228 I C 0.034 176.149 176.117 -0.003 0.000 1.276 228 I CA -0.587 60.713 61.300 -0.001 0.000 1.164 228 I CB -2.172 35.831 38.000 0.005 0.000 1.009 228 I HN 0.071 nan 8.210 nan 0.000 0.431 229 C N 2.118 121.413 119.300 -0.008 0.000 2.605 229 C HA 0.250 4.710 4.460 -0.000 0.000 0.404 229 C C 2.369 177.353 174.990 -0.010 0.000 1.284 229 C CA 0.019 59.031 59.018 -0.010 0.000 2.199 229 C CB 0.912 28.643 27.740 -0.016 0.000 2.647 229 C HN 0.553 nan 8.230 nan 0.000 0.604 230 T N 1.700 116.249 114.554 -0.009 0.000 2.684 230 T HA -0.194 4.156 4.350 -0.000 0.000 0.267 230 T C 1.945 176.637 174.700 -0.013 0.000 1.036 230 T CA 2.404 64.499 62.100 -0.008 0.000 1.148 230 T CB -0.427 68.438 68.868 -0.005 0.000 0.863 230 T HN 0.984 nan 8.240 nan 0.000 0.436 231 T N 0.215 114.758 114.554 -0.018 0.000 2.962 231 T HA -0.045 4.305 4.350 -0.000 0.000 0.270 231 T C 1.981 176.664 174.700 -0.030 0.000 1.088 231 T CA 0.957 63.041 62.100 -0.026 0.000 1.127 231 T CB -0.155 68.693 68.868 -0.033 0.000 0.883 231 T HN 0.140 nan 8.240 nan 0.000 0.493 232 R N 0.712 121.196 120.500 -0.026 0.000 2.093 232 R HA 0.361 4.701 4.340 -0.000 0.000 0.224 232 R C 2.234 178.521 176.300 -0.021 0.000 1.101 232 R CA 0.963 57.048 56.100 -0.027 0.000 0.979 232 R CB -0.522 29.762 30.300 -0.026 0.000 0.877 232 R HN 0.541 nan 8.270 nan 0.000 0.441 233 I N -0.835 119.726 120.570 -0.016 0.000 2.400 233 I HA -0.121 4.049 4.170 -0.000 0.000 0.248 233 I C 1.748 177.858 176.117 -0.012 0.000 1.109 233 I CA 0.550 61.843 61.300 -0.012 0.000 1.425 233 I CB -0.004 37.992 38.000 -0.008 0.000 1.094 233 I HN -0.055 nan 8.210 nan 0.000 0.425 234 V N 1.035 120.942 119.914 -0.012 0.000 2.346 234 V HA -0.000 4.120 4.120 -0.000 0.000 0.244 234 V C 1.127 177.211 176.094 -0.015 0.000 1.037 234 V CA 1.233 63.526 62.300 -0.011 0.000 1.029 234 V CB -0.608 31.210 31.823 -0.010 0.000 0.663 234 V HN 0.373 nan 8.190 nan 0.000 0.454 235 A N -0.425 122.383 122.820 -0.021 0.000 2.299 235 A HA 0.689 5.009 4.320 -0.000 0.000 0.332 235 A C 0.692 178.259 177.584 -0.029 0.000 1.131 235 A CA 0.162 52.182 52.037 -0.027 0.000 0.844 235 A CB 1.158 20.135 19.000 -0.038 0.000 1.251 235 A HN 0.395 nan 8.150 nan 0.000 0.486 236 G N 0.265 109.047 108.800 -0.030 0.000 4.178 236 G HA2 0.485 4.445 3.960 -0.000 0.000 0.287 236 G HA3 0.485 4.445 3.960 -0.000 0.000 0.287 236 G C -0.487 174.391 174.900 -0.036 0.000 1.293 236 G CA 0.041 45.124 45.100 -0.028 0.000 1.393 236 G HN 0.545 nan 8.290 nan 0.000 0.623 237 V N -0.186 119.701 119.914 -0.045 0.000 2.715 237 V HA 0.994 5.114 4.120 -0.000 0.000 0.310 237 V C 0.537 176.598 176.094 -0.055 0.000 1.054 237 V CA 0.232 62.498 62.300 -0.057 0.000 0.928 237 V CB 1.458 33.231 31.823 -0.083 0.000 1.007 237 V HN 0.826 nan 8.190 nan 0.000 0.437 238 G N 2.342 111.109 108.800 -0.056 0.000 2.321 238 G HA2 0.356 4.316 3.960 -0.000 0.000 0.339 238 G HA3 0.356 4.316 3.960 -0.000 0.000 0.339 238 G C -1.971 172.897 174.900 -0.053 0.000 1.518 238 G CA -0.510 44.558 45.100 -0.053 0.000 0.994 238 G HN 0.733 nan 8.290 nan 0.000 0.668 239 V N 1.794 121.673 119.914 -0.059 0.000 2.577 239 V HA 0.533 4.653 4.120 -0.000 0.000 0.303 239 V C -2.164 173.871 176.094 -0.098 0.000 1.042 239 V CA -1.494 60.765 62.300 -0.068 0.000 0.872 239 V CB 2.435 34.223 31.823 -0.058 0.000 0.998 239 V HN 0.649 nan 8.190 nan 0.000 0.423 240 P HA -0.016 nan 4.420 nan 0.000 0.261 240 P C 0.616 177.777 177.300 -0.232 0.000 1.173 240 P CA 0.441 63.438 63.100 -0.172 0.000 0.760 240 P CB 0.603 32.210 31.700 -0.156 0.000 0.783 241 Q N 4.137 123.732 119.800 -0.341 0.000 2.082 241 Q HA -0.223 4.117 4.340 -0.000 0.000 0.211 241 Q C 1.679 177.464 176.000 -0.358 0.000 1.002 241 Q CA 2.103 57.666 55.803 -0.400 0.000 0.868 241 Q CB -0.689 27.633 28.738 -0.694 0.000 0.931 241 Q HN 0.407 nan 8.270 nan 0.000 0.414 242 I N -0.223 120.077 120.570 -0.449 0.000 2.163 242 I HA -0.284 3.886 4.170 -0.000 0.000 0.243 242 I C 2.335 178.325 176.117 -0.212 0.000 1.085 242 I CA 2.144 63.253 61.300 -0.317 0.000 1.347 242 I CB -1.748 36.021 38.000 -0.385 0.000 1.044 242 I HN 0.422 nan 8.210 nan 0.000 0.408 243 T N 0.382 114.821 114.554 -0.191 0.000 2.904 243 T HA -0.009 4.341 4.350 -0.000 0.000 0.267 243 T C 1.981 176.634 174.700 -0.079 0.000 1.059 243 T CA 1.352 63.379 62.100 -0.120 0.000 1.137 243 T CB -0.046 68.758 68.868 -0.107 0.000 0.879 243 T HN 0.343 nan 8.240 nan 0.000 0.467 244 A N 1.211 123.975 122.820 -0.093 0.000 1.877 244 A HA 0.109 4.429 4.320 -0.000 0.000 0.216 244 A C 2.320 179.887 177.584 -0.028 0.000 1.186 244 A CA 1.495 53.497 52.037 -0.058 0.000 0.620 244 A CB -0.724 18.233 19.000 -0.071 0.000 0.822 244 A HN 0.638 nan 8.150 nan 0.000 0.443 245 I N -0.870 119.679 120.570 -0.036 0.000 2.202 245 I HA -0.300 3.869 4.170 -0.000 0.000 0.242 245 I C 2.572 178.725 176.117 0.061 0.000 1.091 245 I CA 1.029 62.336 61.300 0.010 0.000 1.368 245 I CB -0.601 37.398 38.000 -0.001 0.000 1.058 245 I HN 0.372 nan 8.210 nan 0.000 0.410 246 C N 0.885 120.206 119.300 0.035 0.000 2.413 246 C HA -0.188 4.272 4.460 -0.000 0.000 0.276 246 C C 2.527 177.580 174.990 0.104 0.000 1.236 246 C CA 1.116 60.190 59.018 0.093 0.000 1.735 246 C CB -1.001 26.760 27.740 0.034 0.000 2.031 246 C HN 0.529 nan 8.230 nan 0.000 0.474 247 D N 0.307 120.733 120.400 0.043 0.000 2.097 247 D HA -0.109 4.531 4.640 -0.000 0.000 0.195 247 D C 2.175 178.494 176.300 0.032 0.000 0.989 247 D CA 1.222 55.238 54.000 0.026 0.000 0.827 247 D CB -0.595 40.205 40.800 0.000 0.000 0.966 247 D HN 0.287 nan 8.370 nan 0.000 0.456 248 V N 0.636 120.575 119.914 0.041 0.000 2.343 248 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 248 V C 2.227 178.366 176.094 0.074 0.000 1.051 248 V CA 1.339 63.661 62.300 0.038 0.000 1.036 248 V CB -0.652 31.193 31.823 0.036 0.000 0.654 248 V HN 0.171 nan 8.190 nan 0.000 0.451 249 Y N 2.154 122.451 120.300 -0.005 0.000 2.181 249 Y HA -0.238 4.312 4.550 -0.000 0.000 0.288 249 Y C 2.556 178.459 175.900 0.004 0.000 1.146 249 Y CA 2.152 60.255 58.100 0.004 0.000 1.164 249 Y CB -0.740 37.730 38.460 0.018 0.000 0.982 249 Y HN 0.363 nan 8.280 nan 0.000 0.515 250 E N 0.258 120.431 120.200 -0.045 0.000 2.331 250 E HA -0.068 4.282 4.350 -0.000 0.000 0.199 250 E C 2.057 178.572 176.600 -0.142 0.000 1.008 250 E CA 1.502 57.827 56.400 -0.125 0.000 0.843 250 E CB -1.048 28.644 29.700 -0.013 0.000 0.761 250 E HN 0.704 nan 8.360 nan 0.000 0.507 251 A N -0.552 122.205 122.820 -0.106 0.000 1.887 251 A HA 0.132 4.452 4.320 -0.000 0.000 0.210 251 A C 2.113 179.632 177.584 -0.108 0.000 1.221 251 A CA 0.934 52.919 52.037 -0.087 0.000 0.635 251 A CB -0.363 18.605 19.000 -0.053 0.000 0.881 251 A HN 0.604 nan 8.150 nan 0.000 0.456 252 C N 1.623 120.858 119.300 -0.109 0.000 2.399 252 C HA 0.194 4.654 4.460 -0.000 0.000 0.348 252 C C 0.755 175.646 174.990 -0.166 0.000 1.318 252 C CA -0.649 58.313 59.018 -0.093 0.000 1.621 252 C CB -2.812 24.914 27.740 -0.024 0.000 1.683 252 C HN 0.467 nan 8.230 nan 0.000 0.595 253 N N 1.776 120.330 118.700 -0.243 0.000 2.499 253 N HA 0.204 4.944 4.740 -0.000 0.000 0.281 253 N C 0.557 175.983 175.510 -0.139 0.000 1.098 253 N CA 0.388 53.270 53.050 -0.281 0.000 0.979 253 N CB 0.341 38.620 38.487 -0.348 0.000 1.121 253 N HN 0.276 nan 8.380 nan 0.000 0.466 254 N N -1.089 117.554 118.700 -0.096 0.000 2.984 254 N HA -0.172 4.568 4.740 -0.000 0.000 0.227 254 N C -0.614 174.874 175.510 -0.036 0.000 0.903 254 N CA 1.334 54.352 53.050 -0.052 0.000 0.995 254 N CB -1.642 36.815 38.487 -0.050 0.000 1.065 254 N HN 0.723 nan 8.380 nan 0.000 0.585 255 T N -2.345 112.187 114.554 -0.037 0.000 2.938 255 T HA 0.589 4.939 4.350 -0.000 0.000 0.285 255 T C 0.575 175.272 174.700 -0.004 0.000 1.028 255 T CA -0.538 61.550 62.100 -0.020 0.000 1.005 255 T CB 1.432 70.286 68.868 -0.023 0.000 1.157 255 T HN 0.017 nan 8.240 nan 0.000 0.550 256 N N 0.131 118.832 118.700 0.002 0.000 2.279 256 N HA 0.272 5.012 4.740 -0.000 0.000 0.226 256 N C -0.597 174.922 175.510 0.015 0.000 1.126 256 N CA -0.248 52.808 53.050 0.011 0.000 0.846 256 N CB 0.051 38.545 38.487 0.010 0.000 1.050 256 N HN 0.478 nan 8.380 nan 0.000 0.502 257 I N 1.185 121.763 120.570 0.013 0.000 2.325 257 I HA 0.164 4.334 4.170 -0.000 0.000 0.291 257 I C 0.565 176.701 176.117 0.032 0.000 1.019 257 I CA -1.057 60.253 61.300 0.017 0.000 1.302 257 I CB -0.021 37.983 38.000 0.008 0.000 1.401 257 I HN 0.109 nan 8.210 nan 0.000 0.485 258 C N 6.983 126.303 119.300 0.032 0.000 2.403 258 C HA 0.599 5.059 4.460 -0.000 0.000 0.361 258 C C 0.624 175.640 174.990 0.044 0.000 1.274 258 C CA -0.522 58.521 59.018 0.042 0.000 2.433 258 C CB 0.966 28.724 27.740 0.029 0.000 2.323 258 C HN 0.562 nan 8.230 nan 0.000 0.614 259 I N 1.293 121.892 120.570 0.048 0.000 2.533 259 I HA 0.477 4.647 4.170 -0.000 0.000 0.290 259 I C -0.711 175.420 176.117 0.023 0.000 1.056 259 I CA -0.208 61.118 61.300 0.044 0.000 1.057 259 I CB 1.248 39.292 38.000 0.072 0.000 1.240 259 I HN 0.438 nan 8.210 nan 0.000 0.423 260 I N 4.808 125.390 120.570 0.020 0.000 2.378 260 I HA 0.494 4.664 4.170 -0.000 0.000 0.291 260 I C 0.172 176.301 176.117 0.019 0.000 0.992 260 I CA -0.613 60.694 61.300 0.012 0.000 1.154 260 I CB 1.966 39.975 38.000 0.015 0.000 1.315 260 I HN 0.608 nan 8.210 nan 0.000 0.448 261 A N 4.612 127.444 122.820 0.021 0.000 2.294 261 A HA 0.358 4.678 4.320 -0.000 0.000 0.316 261 A C -0.650 176.962 177.584 0.047 0.000 1.359 261 A CA -0.337 51.727 52.037 0.044 0.000 0.956 261 A CB 0.121 19.168 19.000 0.078 0.000 1.155 261 A HN 0.663 nan 8.150 nan 0.000 0.544 262 D N 2.346 122.770 120.400 0.039 0.000 2.280 262 D HA 0.536 5.176 4.640 -0.000 0.000 0.236 262 D C 0.437 176.759 176.300 0.038 0.000 1.082 262 D CA 1.266 55.286 54.000 0.032 0.000 0.834 262 D CB 0.951 41.765 40.800 0.022 0.000 1.100 262 D HN 1.266 nan 8.370 nan 0.000 0.486 263 G N 1.870 110.691 108.800 0.035 0.000 2.675 263 G HA2 0.415 4.375 3.960 -0.000 0.000 0.686 263 G HA3 0.415 4.375 3.960 -0.000 0.000 0.686 263 G C 0.693 175.662 174.900 0.114 0.000 1.215 263 G CA -0.012 45.111 45.100 0.038 0.000 0.777 263 G HN 1.463 nan 8.290 nan 0.000 0.638 264 G N -0.953 107.895 108.800 0.079 0.000 2.159 264 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.256 264 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.256 264 G C 0.505 175.463 174.900 0.096 0.000 0.977 264 G CA 0.615 45.812 45.100 0.161 0.000 0.652 264 G HN 1.629 nan 8.290 nan 0.000 0.531 265 I N 0.796 121.327 120.570 -0.065 0.000 2.379 265 I HA 0.303 4.473 4.170 -0.000 0.000 0.290 265 I C 1.457 177.392 176.117 -0.302 0.000 1.063 265 I CA 0.265 61.419 61.300 -0.244 0.000 1.351 265 I CB 0.893 38.769 38.000 -0.208 0.000 1.410 265 I HN 0.246 nan 8.210 nan 0.000 0.505 266 R N 4.451 124.677 120.500 -0.457 0.000 2.225 266 R HA 0.296 4.636 4.340 -0.000 0.000 0.194 266 R C -0.402 175.382 176.300 -0.859 0.000 0.949 266 R CA 0.433 56.080 56.100 -0.755 0.000 1.088 266 R CB 0.381 29.983 30.300 -1.164 0.000 1.106 266 R HN 0.366 nan 8.270 nan 0.000 0.566 267 F N -0.542 119.337 119.950 -0.118 0.000 2.611 267 F HA 0.269 4.796 4.527 -0.000 0.000 0.324 267 F C 1.464 177.208 175.800 -0.095 0.000 1.061 267 F CA -1.163 56.785 58.000 -0.087 0.000 0.954 267 F CB 1.440 40.398 39.000 -0.070 0.000 1.301 267 F HN -0.179 nan 8.300 nan 0.000 0.482 268 S N -0.083 115.711 115.700 0.156 0.000 2.400 268 S HA -0.125 4.345 4.470 -0.000 0.000 0.232 268 S C 1.994 176.634 174.600 0.067 0.000 1.025 268 S CA 1.112 59.373 58.200 0.101 0.000 0.993 268 S CB -1.165 62.097 63.200 0.103 0.000 0.808 268 S HN 0.957 nan 8.310 nan 0.000 0.478 269 G N 1.923 110.770 108.800 0.080 0.000 2.462 269 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.220 269 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.220 269 G C 1.079 175.964 174.900 -0.024 0.000 1.121 269 G CA 1.018 46.136 45.100 0.031 0.000 0.758 269 G HN 0.517 nan 8.290 nan 0.000 0.559 270 D N 0.236 120.561 120.400 -0.125 0.000 2.149 270 D HA -0.056 4.584 4.640 -0.000 0.000 0.201 270 D C 2.769 178.827 176.300 -0.404 0.000 0.972 270 D CA 0.545 54.220 54.000 -0.542 0.000 0.835 270 D CB -0.253 39.975 40.800 -0.953 0.000 0.966 270 D HN 0.237 nan 8.370 nan 0.000 0.476 271 V N 1.063 120.866 119.914 -0.186 0.000 2.295 271 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 271 V C 2.736 178.807 176.094 -0.038 0.000 1.049 271 V CA 1.065 63.312 62.300 -0.088 0.000 1.024 271 V CB -0.628 31.203 31.823 0.014 0.000 0.648 271 V HN 0.045 nan 8.190 nan 0.000 0.447 272 V N -0.001 119.910 119.914 -0.006 0.000 2.287 272 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 272 V C 2.432 178.564 176.094 0.062 0.000 1.053 272 V CA 2.216 64.526 62.300 0.018 0.000 1.027 272 V CB -0.831 31.007 31.823 0.025 0.000 0.646 272 V HN 0.543 nan 8.190 nan 0.000 0.447 273 K N 0.369 120.847 120.400 0.130 0.000 2.057 273 K HA -0.069 4.251 4.320 -0.000 0.000 0.206 273 K C 2.354 179.163 176.600 0.349 0.000 1.050 273 K CA 1.375 57.867 56.287 0.342 0.000 0.935 273 K CB -0.454 32.304 32.500 0.430 0.000 0.715 273 K HN 0.465 nan 8.250 nan 0.000 0.439 274 A N 1.580 124.559 122.820 0.265 0.000 1.883 274 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 274 A C 2.140 179.787 177.584 0.105 0.000 1.186 274 A CA 1.405 53.596 52.037 0.255 0.000 0.624 274 A CB -0.609 18.512 19.000 0.203 0.000 0.822 274 A HN 0.179 nan 8.150 nan 0.000 0.444 275 I N -0.441 120.152 120.570 0.038 0.000 2.252 275 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 275 I C 2.905 178.996 176.117 -0.043 0.000 1.102 275 I CA 0.914 62.195 61.300 -0.032 0.000 1.385 275 I CB -0.300 37.663 38.000 -0.062 0.000 1.064 275 I HN 0.348 nan 8.210 nan 0.000 0.414 276 A N 0.743 123.576 122.820 0.020 0.000 1.972 276 A HA -0.100 4.220 4.320 -0.000 0.000 0.219 276 A C 2.437 180.076 177.584 0.092 0.000 1.169 276 A CA 1.658 53.685 52.037 -0.015 0.000 0.635 276 A CB -0.619 18.305 19.000 -0.128 0.000 0.810 276 A HN 0.429 nan 8.150 nan 0.000 0.446 277 A N -2.088 120.862 122.820 0.218 0.000 2.168 277 A HA 0.384 4.704 4.320 -0.000 0.000 0.215 277 A C 1.734 179.237 177.584 -0.135 0.000 1.152 277 A CA 1.560 53.690 52.037 0.155 0.000 0.716 277 A CB -0.532 18.526 19.000 0.097 0.000 0.794 277 A HN 1.720 nan 8.150 nan 0.000 0.465 278 G N -2.903 105.710 108.800 -0.311 0.000 2.273 278 G HA2 0.261 4.221 3.960 -0.000 0.000 0.162 278 G HA3 0.261 4.221 3.960 -0.000 0.000 0.162 278 G C 0.328 175.032 174.900 -0.327 0.000 1.006 278 G CA 0.027 44.666 45.100 -0.768 0.000 0.704 278 G HN 1.302 nan 8.290 nan 0.000 0.487 279 A N 0.267 123.007 122.820 -0.133 0.000 2.386 279 A HA 0.599 4.919 4.320 -0.000 0.000 0.248 279 A C 0.974 178.520 177.584 -0.063 0.000 1.082 279 A CA 0.705 52.712 52.037 -0.051 0.000 0.789 279 A CB 0.423 19.414 19.000 -0.015 0.000 1.025 279 A HN 0.114 nan 8.150 nan 0.000 0.490 280 D N -0.515 119.865 120.400 -0.034 0.000 2.338 280 D HA 0.094 4.734 4.640 -0.000 0.000 0.208 280 D C 0.603 176.860 176.300 -0.071 0.000 0.997 280 D CA 1.548 55.526 54.000 -0.038 0.000 0.880 280 D CB 0.330 41.127 40.800 -0.005 0.000 0.980 280 D HN 0.643 nan 8.370 nan 0.000 0.509 281 S N -0.985 114.671 115.700 -0.074 0.000 2.688 281 S HA 0.602 5.072 4.470 -0.000 0.000 0.275 281 S C -0.970 173.567 174.600 -0.105 0.000 1.175 281 S CA -0.817 57.309 58.200 -0.123 0.000 0.818 281 S CB 2.616 65.767 63.200 -0.082 0.000 1.157 281 S HN -0.168 nan 8.310 nan 0.000 0.482 282 V N 1.462 121.292 119.914 -0.140 0.000 2.709 282 V HA 0.587 4.707 4.120 -0.000 0.000 0.308 282 V C -0.799 175.300 176.094 0.009 0.000 1.062 282 V CA -0.611 61.647 62.300 -0.070 0.000 0.901 282 V CB 1.887 33.640 31.823 -0.117 0.000 1.003 282 V HN 0.973 nan 8.190 nan 0.000 0.425 283 M N 6.079 125.692 119.600 0.021 0.000 2.180 283 M HA 0.661 5.141 4.480 -0.000 0.000 0.350 283 M C -1.595 174.693 176.300 -0.020 0.000 1.125 283 M CA -0.209 55.113 55.300 0.037 0.000 1.031 283 M CB 0.910 33.529 32.600 0.033 0.000 1.623 283 M HN 0.560 nan 8.290 nan 0.000 0.451 284 I N 3.788 124.313 120.570 -0.075 0.000 2.545 284 I HA 0.496 4.666 4.170 -0.000 0.000 0.292 284 I C 0.389 176.341 176.117 -0.276 0.000 1.040 284 I CA -0.492 60.622 61.300 -0.309 0.000 1.068 284 I CB 2.244 39.785 38.000 -0.766 0.000 1.251 284 I HN 0.938 nan 8.210 nan 0.000 0.424 285 G N 3.152 111.817 108.800 -0.224 0.000 2.639 285 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.201 285 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.201 285 G C 1.026 175.858 174.900 -0.114 0.000 1.260 285 G CA 0.103 45.138 45.100 -0.108 0.000 0.749 285 G HN 0.595 nan 8.290 nan 0.000 0.611 286 N N 0.570 119.195 118.700 -0.124 0.000 2.094 286 N HA -0.061 4.678 4.740 -0.000 0.000 0.191 286 N C 2.223 177.678 175.510 -0.093 0.000 1.023 286 N CA 0.997 53.991 53.050 -0.093 0.000 0.857 286 N CB -0.112 38.323 38.487 -0.087 0.000 1.013 286 N HN 0.252 nan 8.380 nan 0.000 0.426 287 L N -0.501 120.608 121.223 -0.190 0.000 2.291 287 L HA -0.042 4.297 4.340 -0.000 0.000 0.214 287 L C 1.492 178.389 176.870 0.045 0.000 1.120 287 L CA 0.626 55.374 54.840 -0.153 0.000 0.799 287 L CB -0.280 41.612 42.059 -0.278 0.000 0.925 287 L HN 0.190 nan 8.230 nan 0.000 0.446 288 F N -1.375 118.535 119.950 -0.066 0.000 2.749 288 F HA 0.116 4.643 4.527 -0.000 0.000 0.300 288 F C 2.372 178.136 175.800 -0.061 0.000 1.103 288 F CA -0.073 57.885 58.000 -0.071 0.000 1.342 288 F CB 0.062 39.027 39.000 -0.059 0.000 1.098 288 F HN 0.021 nan 8.300 nan 0.000 0.586 289 A N 0.439 123.329 122.820 0.117 0.000 2.019 289 A HA -0.082 4.238 4.320 -0.000 0.000 0.219 289 A C 2.265 179.900 177.584 0.086 0.000 1.164 289 A CA 1.739 53.807 52.037 0.052 0.000 0.644 289 A CB -1.089 17.907 19.000 -0.007 0.000 0.805 289 A HN 0.349 nan 8.150 nan 0.000 0.449 290 G N -0.468 108.377 108.800 0.076 0.000 3.189 290 G HA2 0.307 4.267 3.960 -0.000 0.000 0.225 290 G HA3 0.307 4.267 3.960 -0.000 0.000 0.225 290 G C 0.730 175.606 174.900 -0.041 0.000 1.159 290 G CA 0.670 45.812 45.100 0.070 0.000 0.763 290 G HN 0.610 nan 8.290 nan 0.000 0.549 291 T N -2.695 111.831 114.554 -0.046 0.000 2.849 291 T HA 0.270 4.620 4.350 -0.000 0.000 0.284 291 T C 1.345 176.022 174.700 -0.039 0.000 1.004 291 T CA -0.368 61.644 62.100 -0.147 0.000 1.021 291 T CB 2.221 71.014 68.868 -0.125 0.000 1.013 291 T HN 0.071 nan 8.240 nan 0.000 0.527 292 K N 0.401 120.778 120.400 -0.039 0.000 2.032 292 K HA -0.184 4.136 4.320 -0.000 0.000 0.209 292 K C 1.859 178.509 176.600 0.084 0.000 1.048 292 K CA 1.869 58.252 56.287 0.159 0.000 0.927 292 K CB -0.211 32.381 32.500 0.153 0.000 0.712 292 K HN 0.709 nan 8.250 nan 0.000 0.441 293 E N 0.902 121.104 120.200 0.003 0.000 2.338 293 E HA -0.067 4.283 4.350 -0.000 0.000 0.197 293 E C 0.587 177.185 176.600 -0.004 0.000 1.007 293 E CA 0.552 56.941 56.400 -0.019 0.000 0.849 293 E CB 0.040 29.692 29.700 -0.081 0.000 0.774 293 E HN 0.349 nan 8.360 nan 0.000 0.506 294 S N 0.437 116.146 115.700 0.015 0.000 2.576 294 S HA 0.053 4.523 4.470 -0.000 0.000 0.272 294 S C -1.775 172.852 174.600 0.045 0.000 1.352 294 S CA -1.091 57.126 58.200 0.027 0.000 1.021 294 S CB 0.889 64.113 63.200 0.040 0.000 0.887 294 S HN -0.186 nan 8.310 nan 0.000 0.542 295 P HA -0.021 nan 4.420 nan 0.000 0.221 295 P C 0.308 177.652 177.300 0.073 0.000 1.145 295 P CA 0.782 63.913 63.100 0.051 0.000 0.795 295 P CB -0.167 31.558 31.700 0.042 0.000 0.775 296 S N -0.511 115.246 115.700 0.095 0.000 2.572 296 S HA 0.283 4.753 4.470 -0.000 0.000 0.262 296 S C 0.690 175.370 174.600 0.133 0.000 1.375 296 S CA 0.218 58.514 58.200 0.160 0.000 0.996 296 S CB -0.260 63.092 63.200 0.253 0.000 0.892 296 S HN 0.237 nan 8.310 nan 0.000 0.562 297 E N 0.314 120.592 120.200 0.130 0.000 2.195 297 E HA 0.413 4.763 4.350 -0.000 0.000 0.271 297 E C -0.680 175.972 176.600 0.087 0.000 0.923 297 E CA -0.830 55.623 56.400 0.088 0.000 0.790 297 E CB 0.476 30.213 29.700 0.061 0.000 1.155 297 E HN 0.674 nan 8.360 nan 0.000 0.402 298 E N 0.381 120.611 120.200 0.049 0.000 2.316 298 E HA 0.483 4.833 4.350 -0.000 0.000 0.275 298 E C -0.381 176.217 176.600 -0.005 0.000 1.029 298 E CA 0.108 56.507 56.400 -0.002 0.000 0.871 298 E CB 0.842 30.477 29.700 -0.108 0.000 1.022 298 E HN 0.528 nan 8.360 nan 0.000 0.418 299 I N 3.342 123.927 120.570 0.025 0.000 2.619 299 I HA 0.272 4.442 4.170 -0.000 0.000 0.292 299 I C -1.002 175.165 176.117 0.082 0.000 1.100 299 I CA -1.003 60.323 61.300 0.043 0.000 1.043 299 I CB 1.668 39.697 38.000 0.048 0.000 1.239 299 I HN 0.339 nan 8.210 nan 0.000 0.420 300 I N 6.266 126.864 120.570 0.047 0.000 2.328 300 I HA 0.380 4.550 4.170 -0.000 0.000 0.287 300 I C 0.604 176.768 176.117 0.078 0.000 1.012 300 I CA 0.182 61.523 61.300 0.069 0.000 1.195 300 I CB 0.483 38.492 38.000 0.015 0.000 1.350 300 I HN 0.625 nan 8.210 nan 0.000 0.464 301 Y N 4.014 124.402 120.300 0.146 0.000 3.261 301 Y HA 0.253 4.803 4.550 -0.000 0.000 0.402 301 Y C 1.094 177.037 175.900 0.072 0.000 1.018 301 Y CA 0.039 58.178 58.100 0.064 0.000 1.583 301 Y CB -0.582 37.863 38.460 -0.026 0.000 1.391 301 Y HN 0.595 nan 8.280 nan 0.000 0.689 302 N N 1.101 119.850 118.700 0.080 0.000 3.117 302 N HA 0.303 5.043 4.740 -0.000 0.000 0.323 302 N C 1.090 176.649 175.510 0.081 0.000 1.245 302 N CA 0.616 53.705 53.050 0.065 0.000 1.191 302 N CB -0.877 37.645 38.487 0.058 0.000 1.451 302 N HN 1.132 nan 8.380 nan 0.000 0.555 303 G N 0.757 109.598 108.800 0.069 0.000 2.234 303 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.260 303 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.260 303 G C -0.071 174.866 174.900 0.062 0.000 0.987 303 G CA 0.378 45.510 45.100 0.054 0.000 0.625 303 G HN 0.519 nan 8.290 nan 0.000 0.532 304 K N -0.065 120.405 120.400 0.117 0.000 2.210 304 K HA 0.723 5.043 4.320 -0.000 0.000 0.236 304 K C -0.277 176.379 176.600 0.094 0.000 1.016 304 K CA -0.838 55.497 56.287 0.080 0.000 0.913 304 K CB 1.673 34.228 32.500 0.093 0.000 1.141 304 K HN 0.118 nan 8.250 nan 0.000 0.462 305 K N 0.872 121.219 120.400 -0.089 0.000 2.259 305 K HA 0.459 4.779 4.320 -0.000 0.000 0.252 305 K C -1.454 175.019 176.600 -0.212 0.000 0.936 305 K CA -0.471 55.779 56.287 -0.062 0.000 0.810 305 K CB 0.815 33.210 32.500 -0.174 0.000 1.143 305 K HN 0.408 nan 8.250 nan 0.000 0.427 306 F N 0.978 120.944 119.950 0.026 0.000 2.814 306 F HA 0.509 5.036 4.527 -0.000 0.000 0.353 306 F C -0.591 175.275 175.800 0.111 0.000 1.177 306 F CA -0.955 57.099 58.000 0.089 0.000 1.036 306 F CB 1.137 40.158 39.000 0.035 0.000 1.455 306 F HN 0.192 nan 8.300 nan 0.000 0.520 307 K N -0.113 120.514 120.400 0.377 0.000 2.376 307 K HA 0.489 4.809 4.320 -0.000 0.000 0.257 307 K C 0.151 176.876 176.600 0.209 0.000 0.939 307 K CA -0.383 56.079 56.287 0.293 0.000 0.809 307 K CB 1.859 34.559 32.500 0.333 0.000 1.121 307 K HN 0.538 nan 8.250 nan 0.000 0.425 308 S N 3.605 119.394 115.700 0.149 0.000 2.159 308 S HA 0.043 4.513 4.470 -0.000 0.000 0.163 308 S C -0.174 174.408 174.600 -0.030 0.000 1.394 308 S CA 1.284 59.506 58.200 0.037 0.000 2.434 308 S CB -0.480 62.754 63.200 0.057 0.000 0.341 308 S HN 0.734 nan 8.310 nan 0.000 0.348 345 M N 2.563 121.927 119.600 -0.394 0.000 2.265 345 M HA 0.470 4.950 4.480 -0.000 0.000 0.251 345 M C -1.588 174.765 176.300 0.088 0.000 1.005 345 M CA -0.665 54.484 55.300 -0.251 0.000 0.998 345 M CB 1.943 34.374 32.600 -0.281 0.000 2.070 345 M HN 0.297 nan 8.290 nan 0.000 0.476 346 V N 7.024 127.092 119.914 0.257 0.000 2.617 346 V HA 0.758 4.878 4.120 -0.000 0.000 0.298 346 V C -2.156 174.162 176.094 0.374 0.000 1.048 346 V CA -1.758 60.741 62.300 0.332 0.000 0.964 346 V CB 1.857 33.871 31.823 0.318 0.000 1.004 346 V HN 0.702 nan 8.190 nan 0.000 0.466 347 P HA 0.041 nan 4.420 nan 0.000 0.268 347 P C -1.120 176.150 177.300 -0.049 0.000 1.205 347 P CA 0.086 63.081 63.100 -0.174 0.000 0.771 347 P CB 0.293 31.884 31.700 -0.181 0.000 0.858 348 Y N 2.767 122.922 120.300 -0.242 0.000 2.497 348 Y HA 0.060 4.610 4.550 -0.000 0.000 0.334 348 Y C 1.372 177.221 175.900 -0.086 0.000 1.199 348 Y CA 0.959 58.995 58.100 -0.106 0.000 1.425 348 Y CB 0.606 39.003 38.460 -0.105 0.000 1.291 348 Y HN 0.424 nan 8.280 nan 0.000 0.562 349 S N 2.673 118.017 115.700 -0.595 0.000 2.780 349 S HA 0.548 5.018 4.470 -0.000 0.000 0.248 349 S C 0.678 174.952 174.600 -0.544 0.000 1.036 349 S CA -0.005 57.945 58.200 -0.417 0.000 1.061 349 S CB -0.338 62.732 63.200 -0.218 0.000 1.037 349 S HN 1.547 nan 8.310 nan 0.000 0.584 350 G N 1.980 110.094 108.800 -1.142 0.000 2.615 350 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.218 350 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.218 350 G C -0.853 173.815 174.900 -0.387 0.000 1.339 350 G CA -0.742 43.975 45.100 -0.639 0.000 0.884 350 G HN 0.474 nan 8.290 nan 0.000 0.559 351 K N -0.342 119.964 120.400 -0.158 0.000 2.319 351 K HA 0.312 4.632 4.320 -0.000 0.000 0.265 351 K C 1.628 178.138 176.600 -0.151 0.000 1.000 351 K CA -0.122 56.100 56.287 -0.108 0.000 0.943 351 K CB 1.075 33.551 32.500 -0.041 0.000 0.950 351 K HN 0.485 nan 8.250 nan 0.000 0.485 352 L N 4.376 125.493 121.223 -0.177 0.000 2.042 352 L HA -0.289 4.051 4.340 -0.000 0.000 0.210 352 L C 2.530 179.269 176.870 -0.219 0.000 1.076 352 L CA 2.552 57.231 54.840 -0.268 0.000 0.749 352 L CB -0.757 41.076 42.059 -0.377 0.000 0.893 352 L HN 0.803 nan 8.230 nan 0.000 0.432 353 K N -0.641 119.673 120.400 -0.142 0.000 2.089 353 K HA -0.267 4.053 4.320 -0.000 0.000 0.210 353 K C 1.808 178.353 176.600 -0.092 0.000 1.048 353 K CA 2.156 58.386 56.287 -0.094 0.000 0.926 353 K CB -1.550 30.934 32.500 -0.026 0.000 0.714 353 K HN 0.643 nan 8.250 nan 0.000 0.448 354 D N 0.397 120.745 120.400 -0.087 0.000 2.097 354 D HA -0.103 4.537 4.640 -0.000 0.000 0.195 354 D C 1.926 178.182 176.300 -0.075 0.000 0.989 354 D CA 1.344 55.301 54.000 -0.073 0.000 0.827 354 D CB -0.127 40.628 40.800 -0.075 0.000 0.966 354 D HN 0.370 nan 8.370 nan 0.000 0.456 355 I N 0.924 121.442 120.570 -0.086 0.000 2.202 355 I HA -0.166 4.004 4.170 -0.000 0.000 0.242 355 I C 2.618 178.688 176.117 -0.079 0.000 1.091 355 I CA 0.655 61.926 61.300 -0.048 0.000 1.368 355 I CB -1.039 36.976 38.000 0.024 0.000 1.058 355 I HN 0.043 nan 8.210 nan 0.000 0.410 356 L N 0.192 121.323 121.223 -0.152 0.000 2.079 356 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 356 L C 2.520 179.281 176.870 -0.181 0.000 1.081 356 L CA 1.415 56.097 54.840 -0.262 0.000 0.752 356 L CB -0.897 40.989 42.059 -0.287 0.000 0.896 356 L HN 0.247 nan 8.230 nan 0.000 0.433 357 T N -1.167 113.326 114.554 -0.103 0.000 2.788 357 T HA -0.222 4.128 4.350 -0.000 0.000 0.268 357 T C 1.902 176.582 174.700 -0.034 0.000 1.044 357 T CA 1.195 63.262 62.100 -0.056 0.000 1.139 357 T CB -0.073 68.770 68.868 -0.042 0.000 0.867 357 T HN 0.368 nan 8.240 nan 0.000 0.454 358 Q N 0.177 119.956 119.800 -0.035 0.000 2.016 358 Q HA 0.017 4.357 4.340 -0.000 0.000 0.200 358 Q C 2.434 178.441 176.000 0.011 0.000 0.978 358 Q CA 1.144 56.943 55.803 -0.007 0.000 0.833 358 Q CB -0.290 28.447 28.738 -0.003 0.000 0.895 358 Q HN 0.464 nan 8.270 nan 0.000 0.427 359 L N 0.590 121.803 121.223 -0.017 0.000 2.046 359 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 359 L C 2.366 179.318 176.870 0.137 0.000 1.077 359 L CA 1.322 56.186 54.840 0.040 0.000 0.747 359 L CB -0.430 41.580 42.059 -0.082 0.000 0.896 359 L HN 0.152 nan 8.230 nan 0.000 0.432 360 K N 0.078 120.521 120.400 0.072 0.000 2.026 360 K HA -0.106 4.214 4.320 -0.000 0.000 0.208 360 K C 2.200 178.865 176.600 0.107 0.000 1.048 360 K CA 1.310 57.691 56.287 0.158 0.000 0.929 360 K CB -0.574 31.983 32.500 0.096 0.000 0.713 360 K HN 0.393 nan 8.250 nan 0.000 0.439 361 G N 1.132 109.969 108.800 0.061 0.000 2.476 361 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.218 361 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.218 361 G C 1.600 176.538 174.900 0.064 0.000 1.164 361 G CA 1.217 46.346 45.100 0.049 0.000 0.768 361 G HN 0.437 nan 8.290 nan 0.000 0.560 362 G N 0.498 109.343 108.800 0.075 0.000 2.422 362 G HA2 -0.090 3.869 3.960 -0.000 0.000 0.218 362 G HA3 -0.090 3.869 3.960 -0.000 0.000 0.218 362 G C 1.740 176.695 174.900 0.093 0.000 1.146 362 G CA 1.031 46.180 45.100 0.083 0.000 0.769 362 G HN 0.422 nan 8.290 nan 0.000 0.547 363 L N 0.490 121.780 121.223 0.111 0.000 2.056 363 L HA 0.110 4.450 4.340 -0.000 0.000 0.207 363 L C 2.811 179.727 176.870 0.075 0.000 1.078 363 L CA 1.615 56.514 54.840 0.099 0.000 0.749 363 L CB -0.448 41.692 42.059 0.134 0.000 0.901 363 L HN 0.247 nan 8.230 nan 0.000 0.433 364 M N -1.418 118.225 119.600 0.073 0.000 2.117 364 M HA -0.204 4.276 4.480 -0.000 0.000 0.262 364 M C 2.502 178.827 176.300 0.041 0.000 1.065 364 M CA 1.938 57.266 55.300 0.047 0.000 1.114 364 M CB -0.645 31.978 32.600 0.039 0.000 1.361 364 M HN 0.453 nan 8.290 nan 0.000 0.408 365 S N 0.535 116.271 115.700 0.060 0.000 2.359 365 S HA -0.133 4.337 4.470 -0.000 0.000 0.224 365 S C 2.018 176.719 174.600 0.168 0.000 1.035 365 S CA 1.818 60.065 58.200 0.079 0.000 1.018 365 S CB -0.779 62.495 63.200 0.124 0.000 0.876 365 S HN 0.587 nan 8.310 nan 0.000 0.448 366 G N 0.997 109.900 108.800 0.171 0.000 2.422 366 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.218 366 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.218 366 G C 1.503 176.477 174.900 0.124 0.000 1.146 366 G CA 1.010 46.216 45.100 0.177 0.000 0.769 366 G HN 0.557 nan 8.290 nan 0.000 0.547 367 M N 0.752 120.391 119.600 0.065 0.000 2.229 367 M HA 0.054 4.534 4.480 -0.000 0.000 0.264 367 M C 2.816 179.126 176.300 0.017 0.000 1.063 367 M CA 1.221 56.539 55.300 0.029 0.000 1.114 367 M CB -0.277 32.331 32.600 0.014 0.000 1.387 367 M HN 0.280 nan 8.290 nan 0.000 0.420 368 G N -0.704 108.094 108.800 -0.004 0.000 2.421 368 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.216 368 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.216 368 G C 1.133 175.980 174.900 -0.089 0.000 1.171 368 G CA 0.703 45.756 45.100 -0.078 0.000 0.775 368 G HN 0.342 nan 8.290 nan 0.000 0.543 369 Y N 0.058 120.344 120.300 -0.023 0.000 2.274 369 Y HA 0.048 4.598 4.550 -0.000 0.000 0.290 369 Y C 2.483 178.361 175.900 -0.037 0.000 1.145 369 Y CA 0.674 58.757 58.100 -0.028 0.000 1.203 369 Y CB 0.114 38.557 38.460 -0.030 0.000 0.984 369 Y HN 0.056 nan 8.280 nan 0.000 0.533 370 L N -1.062 120.225 121.223 0.106 0.000 2.592 370 L HA 0.223 4.563 4.340 -0.000 0.000 0.227 370 L C 1.285 178.158 176.870 0.005 0.000 1.127 370 L CA 1.056 55.914 54.840 0.031 0.000 0.884 370 L CB -1.122 40.931 42.059 -0.009 0.000 1.065 370 L HN 0.417 nan 8.230 nan 0.000 0.457 371 G N 1.426 110.227 108.800 0.002 0.000 2.295 371 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.287 371 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.287 371 G C 0.370 175.263 174.900 -0.011 0.000 1.055 371 G CA 0.452 45.546 45.100 -0.011 0.000 0.922 371 G HN 0.574 nan 8.290 nan 0.000 0.503 372 A N -0.717 122.096 122.820 -0.011 0.000 2.271 372 A HA 0.920 5.240 4.320 -0.000 0.000 0.317 372 A C 1.011 178.589 177.584 -0.009 0.000 1.245 372 A CA 0.594 52.624 52.037 -0.011 0.000 0.857 372 A CB 1.431 20.421 19.000 -0.015 0.000 1.175 372 A HN 1.661 nan 8.150 nan 0.000 0.512 373 A N 2.104 124.920 122.820 -0.007 0.000 2.030 373 A HA 0.401 4.721 4.320 -0.000 0.000 0.215 373 A C 1.250 178.833 177.584 -0.002 0.000 1.164 373 A CA 1.624 53.658 52.037 -0.005 0.000 0.697 373 A CB -0.173 18.825 19.000 -0.004 0.000 0.827 373 A HN 1.359 nan 8.150 nan 0.000 0.457 374 T N -4.637 109.915 114.554 -0.003 0.000 2.883 374 T HA 0.583 4.932 4.350 -0.000 0.000 0.296 374 T C 0.794 175.488 174.700 -0.010 0.000 1.117 374 T CA -0.484 61.614 62.100 -0.003 0.000 1.006 374 T CB 0.901 69.769 68.868 0.001 0.000 1.191 374 T HN 0.003 nan 8.240 nan 0.000 0.508 375 I N 1.038 121.600 120.570 -0.014 0.000 2.335 375 I HA -0.167 4.003 4.170 -0.000 0.000 0.251 375 I C 2.813 178.914 176.117 -0.027 0.000 1.129 375 I CA 1.505 62.788 61.300 -0.028 0.000 1.402 375 I CB -0.293 37.685 38.000 -0.038 0.000 1.069 375 I HN 0.836 nan 8.210 nan 0.000 0.424 376 S N 0.521 116.215 115.700 -0.011 0.000 2.382 376 S HA -0.202 4.268 4.470 -0.000 0.000 0.228 376 S C 1.683 176.281 174.600 -0.002 0.000 1.027 376 S CA 1.588 59.788 58.200 0.001 0.000 0.991 376 S CB -0.203 63.005 63.200 0.014 0.000 0.823 376 S HN 0.388 nan 8.310 nan 0.000 0.469 377 D N 1.137 121.533 120.400 -0.007 0.000 2.117 377 D HA -0.064 4.576 4.640 -0.000 0.000 0.198 377 D C 1.935 178.220 176.300 -0.026 0.000 0.982 377 D CA 0.849 54.843 54.000 -0.009 0.000 0.828 377 D CB -0.584 40.211 40.800 -0.009 0.000 0.967 377 D HN 0.371 nan 8.370 nan 0.000 0.464 378 L N 1.564 122.766 121.223 -0.036 0.000 2.081 378 L HA -0.191 4.149 4.340 -0.000 0.000 0.212 378 L C 1.817 178.639 176.870 -0.081 0.000 1.080 378 L CA 1.772 56.578 54.840 -0.057 0.000 0.754 378 L CB -0.299 41.729 42.059 -0.052 0.000 0.893 378 L HN -0.098 nan 8.230 nan 0.000 0.433 379 K N -0.735 119.617 120.400 -0.081 0.000 2.116 379 K HA -0.026 4.294 4.320 -0.000 0.000 0.203 379 K C 1.870 178.428 176.600 -0.071 0.000 1.052 379 K CA 1.417 57.625 56.287 -0.132 0.000 0.952 379 K CB -0.032 32.366 32.500 -0.169 0.000 0.729 379 K HN 0.376 nan 8.250 nan 0.000 0.446 380 I N 0.796 121.361 120.570 -0.008 0.000 2.429 380 I HA -0.056 4.114 4.170 -0.000 0.000 0.247 380 I C 0.164 176.287 176.117 0.010 0.000 1.099 380 I CA 0.588 61.910 61.300 0.036 0.000 1.422 380 I CB -0.960 37.070 38.000 0.049 0.000 1.112 380 I HN -0.014 nan 8.210 nan 0.000 0.430 381 N N 2.800 121.492 118.700 -0.014 0.000 2.719 381 N HA 0.270 5.010 4.740 -0.000 0.000 0.243 381 N C -0.472 175.001 175.510 -0.062 0.000 1.104 381 N CA 0.262 53.297 53.050 -0.025 0.000 0.981 381 N CB 1.089 39.565 38.487 -0.019 0.000 1.290 381 N HN 0.162 nan 8.380 nan 0.000 0.513 382 S N 1.276 116.925 115.700 -0.084 0.000 2.583 382 S HA 0.435 4.905 4.470 -0.000 0.000 0.294 382 S C -1.668 172.807 174.600 -0.207 0.000 1.121 382 S CA -0.734 57.360 58.200 -0.176 0.000 0.910 382 S CB 0.829 63.886 63.200 -0.237 0.000 1.102 382 S HN 0.261 nan 8.310 nan 0.000 0.451 383 K N 2.221 122.466 120.400 -0.259 0.000 2.426 383 K HA 0.786 5.106 4.320 -0.000 0.000 0.251 383 K C -1.552 174.894 176.600 -0.257 0.000 0.941 383 K CA -0.359 55.826 56.287 -0.170 0.000 0.808 383 K CB 1.098 33.573 32.500 -0.042 0.000 1.265 383 K HN 0.457 nan 8.250 nan 0.000 0.432 384 F N 0.244 120.197 119.950 0.006 0.000 2.557 384 F HA 0.656 5.183 4.527 -0.000 0.000 0.336 384 F C -0.035 175.767 175.800 0.002 0.000 1.058 384 F CA -1.054 56.948 58.000 0.004 0.000 0.988 384 F CB 1.475 40.480 39.000 0.009 0.000 1.275 384 F HN 0.146 nan 8.300 nan 0.000 0.488 385 V N -0.716 119.331 119.914 0.221 0.000 2.769 385 V HA 0.551 4.671 4.120 -0.000 0.000 0.312 385 V C -0.774 175.380 176.094 0.101 0.000 1.061 385 V CA -1.280 61.089 62.300 0.115 0.000 0.931 385 V CB 1.565 33.428 31.823 0.066 0.000 1.010 385 V HN 0.758 nan 8.190 nan 0.000 0.433 386 K N 3.508 123.941 120.400 0.055 0.000 2.258 386 K HA 0.490 4.810 4.320 -0.000 0.000 0.284 386 K C -0.799 175.813 176.600 0.020 0.000 1.051 386 K CA -0.628 55.672 56.287 0.022 0.000 0.923 386 K CB 0.781 33.283 32.500 0.004 0.000 1.046 386 K HN 0.675 nan 8.250 nan 0.000 0.474 387 I N 2.919 123.499 120.570 0.016 0.000 2.664 387 I HA 0.098 4.268 4.170 -0.000 0.000 0.308 387 I C 1.547 177.667 176.117 0.005 0.000 0.984 387 I CA -0.079 61.228 61.300 0.013 0.000 1.213 387 I CB 1.098 39.108 38.000 0.018 0.000 1.379 387 I HN 0.868 nan 8.210 nan 0.000 0.501 388 S N 2.421 118.124 115.700 0.004 0.000 2.803 388 S HA 0.267 4.737 4.470 -0.000 0.000 0.226 388 S C 0.905 175.507 174.600 0.002 0.000 0.962 388 S CA 1.089 59.290 58.200 0.002 0.000 0.968 388 S CB -1.371 61.829 63.200 0.001 0.000 0.786 388 S HN 1.254 nan 8.310 nan 0.000 0.527 389 H N 0.000 119.073 119.070 0.005 0.000 2.539 389 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 389 H CA 0.000 56.054 56.048 0.010 0.000 1.023 389 H CB 0.000 29.766 29.762 0.007 0.000 1.292 389 H HN 0.000 nan 8.280 nan 0.000 0.496