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 1jp7_1_B DATA FIRST_RESID 3 DATA SEQUENCE PVHILAKKGE VAERVLVVGD PGRARLLSTL LQNPKLTNEN RGFLVYTGKY DATA SEQUENCE NGETVSIATH GIGGPSIAIV LEELAMLGAN VFIRYGTTGA LVPYINLGEY DATA SEQUENCE IIVTGASYNQ GGLFYQYLRD NACVASTPDF ELTNKLVTSF SKRNLKYYVG DATA SEQUENCE NVFSSDAFYA EDEEFVKKWS SRGNIAVEME CATLFTLSKV KGWKSATVLV DATA SEQUENCE VSDNLAKXXX XXXXEELEKS VMDGAKAVLD TLTS 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 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.292 177.300 -0.013 0.000 1.155 3 P CA 0.000 63.112 63.100 0.019 0.000 0.800 3 P CB 0.000 31.713 31.700 0.023 0.000 0.726 4 V N -2.388 117.497 119.914 -0.049 0.000 3.644 4 V HA 0.158 4.278 4.120 0.000 0.000 0.267 4 V C 0.881 176.789 176.094 -0.310 0.000 1.277 4 V CA 1.161 63.346 62.300 -0.192 0.000 1.096 4 V CB -0.615 31.041 31.823 -0.279 0.000 0.828 4 V HN 0.615 nan 8.190 nan 0.000 0.446 5 H N 0.182 119.264 119.070 0.021 0.000 2.393 5 H HA 0.471 5.027 4.556 0.000 0.000 0.301 5 H C 0.624 175.994 175.328 0.071 0.000 1.019 5 H CA 0.299 56.387 56.048 0.067 0.000 1.311 5 H CB 0.331 30.119 29.762 0.043 0.000 1.475 5 H HN 0.207 nan 8.280 nan 0.000 0.572 6 I N 3.132 123.776 120.570 0.124 0.000 2.308 6 I HA 0.012 4.182 4.170 0.000 0.000 0.293 6 I C 0.088 176.227 176.117 0.036 0.000 1.078 6 I CA 0.441 61.777 61.300 0.061 0.000 1.292 6 I CB 0.242 38.237 38.000 -0.009 0.000 1.423 6 I HN 0.349 nan 8.210 nan 0.000 0.493 7 L N 5.710 126.954 121.223 0.034 0.000 2.805 7 L HA 0.291 4.631 4.340 0.000 0.000 0.237 7 L C 1.197 178.068 176.870 0.001 0.000 1.252 7 L CA -0.233 54.614 54.840 0.011 0.000 1.064 7 L CB -0.344 41.720 42.059 0.008 0.000 1.361 7 L HN 0.594 nan 8.230 nan 0.000 0.474 8 A N 0.495 123.314 122.820 -0.001 0.000 2.425 8 A HA 0.327 4.647 4.320 0.000 0.000 0.249 8 A C 0.366 177.945 177.584 -0.007 0.000 1.084 8 A CA -0.331 51.700 52.037 -0.009 0.000 0.781 8 A CB 0.393 19.386 19.000 -0.013 0.000 1.019 8 A HN 0.118 nan 8.150 nan 0.000 0.490 9 K N 1.605 122.000 120.400 -0.008 0.000 2.295 9 K HA 0.104 4.424 4.320 0.000 0.000 0.270 9 K C 0.231 176.828 176.600 -0.005 0.000 1.011 9 K CA -0.221 56.062 56.287 -0.006 0.000 0.953 9 K CB 0.650 33.147 32.500 -0.006 0.000 0.956 9 K HN 0.728 nan 8.250 nan 0.000 0.477 10 K N 0.245 120.643 120.400 -0.002 0.000 2.451 10 K HA 0.037 4.357 4.320 0.000 0.000 0.280 10 K C 0.720 177.318 176.600 -0.003 0.000 1.020 10 K CA 1.205 57.490 56.287 -0.002 0.000 1.008 10 K CB -0.009 32.491 32.500 0.001 0.000 0.917 10 K HN 0.781 nan 8.250 nan 0.000 0.478 11 G N 3.302 112.098 108.800 -0.006 0.000 2.176 11 G HA2 -0.222 3.738 3.960 0.000 0.000 0.232 11 G HA3 -0.222 3.738 3.960 0.000 0.000 0.232 11 G C 0.489 175.385 174.900 -0.007 0.000 0.986 11 G CA 0.276 45.373 45.100 -0.006 0.000 0.643 11 G HN 0.754 nan 8.290 nan 0.000 0.522 12 E N -0.632 119.563 120.200 -0.007 0.000 2.481 12 E HA 0.325 4.675 4.350 0.000 0.000 0.198 12 E C 0.169 176.764 176.600 -0.008 0.000 1.027 12 E CA 0.207 56.603 56.400 -0.007 0.000 0.900 12 E CB 0.934 30.629 29.700 -0.009 0.000 0.993 12 E HN 0.311 nan 8.360 nan 0.000 0.482 13 V N 1.544 121.450 119.914 -0.014 0.000 2.448 13 V HA 0.444 4.564 4.120 0.000 0.000 0.295 13 V C 0.097 176.169 176.094 -0.037 0.000 1.025 13 V CA -0.753 61.534 62.300 -0.022 0.000 0.859 13 V CB 1.427 33.235 31.823 -0.024 0.000 0.988 13 V HN 0.116 nan 8.190 nan 0.000 0.431 14 A N 3.212 126.005 122.820 -0.044 0.000 2.313 14 A HA 0.434 4.754 4.320 0.000 0.000 0.261 14 A C 1.012 178.527 177.584 -0.114 0.000 1.090 14 A CA -0.182 51.819 52.037 -0.062 0.000 0.807 14 A CB 0.280 19.251 19.000 -0.049 0.000 1.055 14 A HN 0.919 nan 8.150 nan 0.000 0.492 15 E N -0.131 119.999 120.200 -0.116 0.000 2.150 15 E HA -0.099 4.251 4.350 0.000 0.000 0.193 15 E C 0.040 176.488 176.600 -0.254 0.000 0.985 15 E CA 0.767 57.066 56.400 -0.169 0.000 0.814 15 E CB 0.053 29.686 29.700 -0.113 0.000 0.752 15 E HN 0.529 nan 8.360 nan 0.000 0.466 16 R N 0.773 121.160 120.500 -0.188 0.000 2.229 16 R HA 0.354 4.694 4.340 0.000 0.000 0.328 16 R C -1.027 175.164 176.300 -0.182 0.000 1.009 16 R CA -0.314 55.669 56.100 -0.194 0.000 0.864 16 R CB 1.830 32.061 30.300 -0.115 0.000 1.085 16 R HN -0.159 nan 8.270 nan 0.000 0.453 17 V N 4.741 124.521 119.914 -0.223 0.000 2.638 17 V HA 0.314 4.434 4.120 0.000 0.000 0.306 17 V C -0.572 175.526 176.094 0.007 0.000 1.052 17 V CA -0.888 61.353 62.300 -0.098 0.000 0.885 17 V CB 2.112 33.893 31.823 -0.070 0.000 0.999 17 V HN 0.637 nan 8.190 nan 0.000 0.424 18 L N 6.630 127.869 121.223 0.027 0.000 2.257 18 L HA 0.749 5.089 4.340 0.000 0.000 0.290 18 L C -0.381 176.559 176.870 0.116 0.000 1.044 18 L CA -0.496 54.380 54.840 0.060 0.000 0.810 18 L CB 1.346 43.403 42.059 -0.004 0.000 1.193 18 L HN 0.669 nan 8.230 nan 0.000 0.425 19 V N 4.390 124.409 119.914 0.174 0.000 2.483 19 V HA 0.804 4.924 4.120 0.000 0.000 0.295 19 V C -0.326 175.835 176.094 0.113 0.000 1.035 19 V CA -0.479 61.926 62.300 0.175 0.000 0.896 19 V CB 1.461 33.453 31.823 0.282 0.000 0.986 19 V HN 0.592 nan 8.190 nan 0.000 0.447 20 V N 1.559 121.410 119.914 -0.104 0.000 2.962 20 V HA 0.894 5.014 4.120 0.000 0.000 0.313 20 V C 0.936 176.592 176.094 -0.731 0.000 1.099 20 V CA 0.219 62.364 62.300 -0.258 0.000 0.971 20 V CB 1.438 33.230 31.823 -0.052 0.000 1.028 20 V HN 1.022 nan 8.190 nan 0.000 0.430 21 G N 0.900 109.280 108.800 -0.700 0.000 2.403 21 G HA2 -0.050 3.910 3.960 0.000 0.000 0.216 21 G HA3 -0.050 3.910 3.960 0.000 0.000 0.216 21 G C 0.359 175.149 174.900 -0.183 0.000 1.154 21 G CA 0.920 45.714 45.100 -0.510 0.000 0.784 21 G HN 0.858 nan 8.290 nan 0.000 0.538 22 D N 0.115 120.438 120.400 -0.129 0.000 2.295 22 D HA 0.312 4.952 4.640 0.000 0.000 0.248 22 D C -1.431 174.849 176.300 -0.034 0.000 1.154 22 D CA -2.481 51.479 54.000 -0.067 0.000 0.857 22 D CB 1.881 42.648 40.800 -0.056 0.000 1.117 22 D HN -0.071 nan 8.370 nan 0.000 0.468 23 P HA -0.058 nan 4.420 nan 0.000 0.216 23 P C 1.295 178.624 177.300 0.048 0.000 1.150 23 P CA 1.180 64.296 63.100 0.027 0.000 0.837 23 P CB 0.219 31.916 31.700 -0.005 0.000 0.786 24 G N -0.111 108.697 108.800 0.014 0.000 2.422 24 G HA2 -0.281 3.679 3.960 0.000 0.000 0.218 24 G HA3 -0.281 3.679 3.960 0.000 0.000 0.218 24 G C 1.731 176.636 174.900 0.009 0.000 1.146 24 G CA 0.612 45.720 45.100 0.013 0.000 0.769 24 G HN 0.242 nan 8.290 nan 0.000 0.547 25 R N 0.477 120.980 120.500 0.004 0.000 2.115 25 R HA 0.143 4.483 4.340 0.000 0.000 0.226 25 R C 2.779 179.089 176.300 0.016 0.000 1.100 25 R CA 1.260 57.366 56.100 0.009 0.000 0.980 25 R CB -0.301 30.000 30.300 0.002 0.000 0.875 25 R HN 0.273 nan 8.270 nan 0.000 0.445 26 A N 1.414 124.257 122.820 0.039 0.000 1.873 26 A HA -0.182 4.138 4.320 0.000 0.000 0.215 26 A C 2.200 179.744 177.584 -0.067 0.000 1.186 26 A CA 1.394 53.474 52.037 0.070 0.000 0.616 26 A CB -0.605 18.510 19.000 0.192 0.000 0.823 26 A HN 0.407 nan 8.150 nan 0.000 0.442 27 R N -0.769 119.715 120.500 -0.027 0.000 2.081 27 R HA -0.137 4.204 4.340 0.000 0.000 0.235 27 R C 2.009 178.158 176.300 -0.253 0.000 1.131 27 R CA 1.796 57.756 56.100 -0.234 0.000 0.960 27 R CB -0.419 29.895 30.300 0.022 0.000 0.856 27 R HN 0.415 nan 8.270 nan 0.000 0.436 28 L N 1.022 122.179 121.223 -0.111 0.000 2.093 28 L HA -0.058 4.282 4.340 0.000 0.000 0.208 28 L C 1.940 178.761 176.870 -0.082 0.000 1.085 28 L CA 1.539 56.333 54.840 -0.076 0.000 0.755 28 L CB -0.148 41.897 42.059 -0.023 0.000 0.904 28 L HN 0.232 nan 8.230 nan 0.000 0.435 29 L N -0.915 120.260 121.223 -0.079 0.000 2.395 29 L HA -0.035 4.305 4.340 0.000 0.000 0.218 29 L C 2.451 179.255 176.870 -0.111 0.000 1.130 29 L CA 0.863 55.669 54.840 -0.057 0.000 0.826 29 L CB -0.677 41.380 42.059 -0.004 0.000 0.941 29 L HN 0.429 nan 8.230 nan 0.000 0.451 30 S N -1.814 113.740 115.700 -0.242 0.000 2.442 30 S HA -0.205 4.265 4.470 0.000 0.000 0.236 30 S C 1.941 176.446 174.600 -0.160 0.000 1.007 30 S CA 1.502 59.526 58.200 -0.294 0.000 0.965 30 S CB -0.607 62.120 63.200 -0.789 0.000 0.773 30 S HN 0.384 nan 8.310 nan 0.000 0.504 31 T N 1.017 115.493 114.554 -0.130 0.000 3.051 31 T HA 0.200 4.550 4.350 0.000 0.000 0.269 31 T C 1.283 175.972 174.700 -0.017 0.000 1.127 31 T CA 0.635 62.696 62.100 -0.065 0.000 1.107 31 T CB -0.605 68.231 68.868 -0.053 0.000 0.898 31 T HN 0.498 nan 8.240 nan 0.000 0.517 32 L N 0.273 121.496 121.223 0.001 0.000 2.509 32 L HA 0.349 4.689 4.340 0.000 0.000 0.222 32 L C 0.676 177.634 176.870 0.146 0.000 1.123 32 L CA 0.079 54.962 54.840 0.072 0.000 0.856 32 L CB -0.071 42.031 42.059 0.070 0.000 0.985 32 L HN 0.233 nan 8.230 nan 0.000 0.456 33 L N -0.459 120.816 121.223 0.087 0.000 2.416 33 L HA 0.266 4.606 4.340 0.000 0.000 0.262 33 L C 0.062 176.967 176.870 0.058 0.000 1.093 33 L CA -0.545 54.365 54.840 0.116 0.000 0.801 33 L CB 0.750 42.856 42.059 0.077 0.000 1.191 33 L HN 0.048 nan 8.230 nan 0.000 0.459 34 Q N 1.199 121.028 119.800 0.049 0.000 2.274 34 Q HA 0.142 4.482 4.340 0.000 0.000 0.256 34 Q C -0.168 175.847 176.000 0.024 0.000 0.927 34 Q CA -0.243 55.569 55.803 0.014 0.000 0.939 34 Q CB 0.856 29.590 28.738 -0.008 0.000 1.201 34 Q HN 0.564 nan 8.270 nan 0.000 0.426 35 N N 1.969 120.680 118.700 0.019 0.000 2.714 35 N HA -0.135 4.606 4.740 0.000 0.000 0.253 35 N C -2.455 173.082 175.510 0.045 0.000 1.024 35 N CA -0.683 52.382 53.050 0.026 0.000 0.726 35 N CB -0.146 38.353 38.487 0.020 0.000 0.908 35 N HN 0.330 nan 8.380 nan 0.000 0.542 36 P HA 0.103 nan 4.420 nan 0.000 0.267 36 P C -0.603 176.777 177.300 0.134 0.000 1.205 36 P CA 0.506 63.663 63.100 0.095 0.000 0.765 36 P CB 0.678 32.414 31.700 0.060 0.000 0.828 37 K N 2.558 123.050 120.400 0.154 0.000 2.378 37 K HA 0.411 4.731 4.320 0.000 0.000 0.252 37 K C -0.856 175.806 176.600 0.104 0.000 0.931 37 K CA -1.100 55.257 56.287 0.117 0.000 0.794 37 K CB 1.935 34.470 32.500 0.057 0.000 1.181 37 K HN 0.287 nan 8.250 nan 0.000 0.425 38 L N 3.293 124.526 121.223 0.016 0.000 2.325 38 L HA 0.176 4.516 4.340 0.000 0.000 0.284 38 L C 0.993 177.776 176.870 -0.145 0.000 1.089 38 L CA 0.577 55.281 54.840 -0.227 0.000 0.836 38 L CB 0.396 42.312 42.059 -0.239 0.000 1.184 38 L HN 0.794 nan 8.230 nan 0.000 0.444 39 T N 0.711 115.176 114.554 -0.148 0.000 3.044 39 T HA 0.204 4.554 4.350 0.000 0.000 0.250 39 T C 0.669 175.323 174.700 -0.078 0.000 1.081 39 T CA -0.109 61.944 62.100 -0.079 0.000 1.040 39 T CB -0.265 68.577 68.868 -0.043 0.000 0.962 39 T HN 0.569 nan 8.240 nan 0.000 0.506 40 N N -0.076 118.551 118.700 -0.121 0.000 2.446 40 N HA 0.147 4.887 4.740 0.000 0.000 0.272 40 N C -0.811 174.643 175.510 -0.093 0.000 1.127 40 N CA -0.281 52.726 53.050 -0.071 0.000 0.896 40 N CB 2.493 40.969 38.487 -0.018 0.000 1.658 40 N HN 0.207 nan 8.380 nan 0.000 0.483 41 E N 1.714 121.888 120.200 -0.042 0.000 2.603 41 E HA 0.071 4.421 4.350 0.000 0.000 0.218 41 E C -0.491 176.110 176.600 0.001 0.000 0.878 41 E CA -0.210 56.166 56.400 -0.039 0.000 1.348 41 E CB 0.369 30.039 29.700 -0.050 0.000 1.318 41 E HN 0.568 nan 8.360 nan 0.000 0.673 42 N N 1.479 120.199 118.700 0.034 0.000 2.412 42 N HA -0.078 4.662 4.740 0.000 0.000 0.254 42 N C -0.286 175.280 175.510 0.094 0.000 1.232 42 N CA 0.852 53.937 53.050 0.058 0.000 0.880 42 N CB 0.274 38.804 38.487 0.072 0.000 1.076 42 N HN 0.146 nan 8.380 nan 0.000 0.458 43 R N 1.962 122.482 120.500 0.033 0.000 3.946 43 R HA -0.238 4.102 4.340 0.000 0.000 0.329 43 R C 0.940 177.066 176.300 -0.290 0.000 1.209 43 R CA 0.791 56.862 56.100 -0.049 0.000 0.909 43 R CB -2.069 28.309 30.300 0.129 0.000 1.355 43 R HN 1.009 nan 8.270 nan 0.000 0.539 44 G N -0.781 107.909 108.800 -0.184 0.000 2.179 44 G HA2 -0.349 3.611 3.960 0.000 0.000 0.260 44 G HA3 -0.349 3.611 3.960 0.000 0.000 0.260 44 G C 0.192 174.954 174.900 -0.230 0.000 0.977 44 G CA 0.325 45.289 45.100 -0.228 0.000 0.641 44 G HN 0.376 nan 8.290 nan 0.000 0.533 45 F N 2.056 122.004 119.950 -0.004 0.000 2.659 45 F HA 0.413 4.940 4.527 0.000 0.000 0.360 45 F C 1.443 177.224 175.800 -0.031 0.000 1.218 45 F CA -0.672 57.323 58.000 -0.007 0.000 1.317 45 F CB 0.035 39.040 39.000 0.008 0.000 1.697 45 F HN 0.013 nan 8.300 nan 0.000 0.637 46 L N 2.263 123.542 121.223 0.093 0.000 2.601 46 L HA 0.054 4.394 4.340 0.000 0.000 0.277 46 L C -0.068 176.791 176.870 -0.017 0.000 1.219 46 L CA -0.072 54.755 54.840 -0.022 0.000 0.915 46 L CB -0.028 42.055 42.059 0.039 0.000 1.160 46 L HN 0.080 nan 8.230 nan 0.000 0.494 47 V N 4.366 124.175 119.914 -0.176 0.000 2.483 47 V HA 0.396 4.516 4.120 0.000 0.000 0.297 47 V C -0.760 175.191 176.094 -0.239 0.000 1.027 47 V CA -0.590 61.658 62.300 -0.086 0.000 0.855 47 V CB 1.614 33.416 31.823 -0.033 0.000 0.995 47 V HN 0.390 nan 8.190 nan 0.000 0.424 48 Y N 1.776 122.091 120.300 0.024 0.000 2.429 48 Y HA 0.735 5.285 4.550 0.000 0.000 0.342 48 Y C 0.574 176.480 175.900 0.011 0.000 1.004 48 Y CA -0.657 57.454 58.100 0.018 0.000 1.075 48 Y CB 2.476 40.946 38.460 0.018 0.000 1.214 48 Y HN 0.517 nan 8.280 nan 0.000 0.455 49 T N 1.592 116.240 114.554 0.156 0.000 2.886 49 T HA 0.777 5.127 4.350 0.000 0.000 0.292 49 T C -0.119 174.633 174.700 0.086 0.000 1.012 49 T CA -0.697 61.456 62.100 0.089 0.000 0.982 49 T CB 1.705 70.598 68.868 0.043 0.000 1.018 49 T HN 0.984 nan 8.240 nan 0.000 0.451 50 G N 1.824 110.665 108.800 0.068 0.000 2.664 50 G HA2 0.640 4.600 3.960 0.000 0.000 0.303 50 G HA3 0.640 4.600 3.960 0.000 0.000 0.303 50 G C -1.860 173.075 174.900 0.058 0.000 1.243 50 G CA -0.804 44.333 45.100 0.062 0.000 0.826 50 G HN 0.577 nan 8.290 nan 0.000 0.498 51 K N -0.945 119.492 120.400 0.063 0.000 2.281 51 K HA 0.657 4.977 4.320 0.000 0.000 0.242 51 K C -2.015 174.663 176.600 0.130 0.000 0.971 51 K CA -0.803 55.526 56.287 0.070 0.000 0.834 51 K CB 2.818 35.336 32.500 0.031 0.000 1.181 51 K HN 0.544 nan 8.250 nan 0.000 0.435 52 Y N 0.992 121.276 120.300 -0.026 0.000 2.376 52 Y HA 0.095 4.645 4.550 0.000 0.000 0.321 52 Y C -0.925 174.953 175.900 -0.036 0.000 1.189 52 Y CA -0.695 57.385 58.100 -0.034 0.000 1.069 52 Y CB 1.208 39.644 38.460 -0.041 0.000 1.292 52 Y HN 0.733 nan 8.280 nan 0.000 0.430 53 N N 4.034 122.585 118.700 -0.248 0.000 2.716 53 N HA -0.203 4.537 4.740 0.000 0.000 0.250 53 N C 0.829 176.325 175.510 -0.023 0.000 1.033 53 N CA 2.004 54.983 53.050 -0.118 0.000 0.727 53 N CB -1.100 37.392 38.487 0.010 0.000 0.950 53 N HN 1.521 nan 8.380 nan 0.000 0.541 54 G N -1.516 107.265 108.800 -0.030 0.000 2.153 54 G HA2 -0.321 3.639 3.960 0.000 0.000 0.252 54 G HA3 -0.321 3.639 3.960 0.000 0.000 0.252 54 G C -0.146 174.760 174.900 0.009 0.000 0.994 54 G CA 0.827 45.920 45.100 -0.012 0.000 0.698 54 G HN 0.587 nan 8.290 nan 0.000 0.521 55 E N -0.435 119.785 120.200 0.034 0.000 2.340 55 E HA 0.653 5.003 4.350 0.000 0.000 0.273 55 E C 0.016 176.639 176.600 0.038 0.000 0.891 55 E CA -0.330 56.088 56.400 0.031 0.000 0.757 55 E CB 1.214 30.934 29.700 0.034 0.000 1.231 55 E HN 0.071 nan 8.360 nan 0.000 0.439 56 T N 1.611 116.175 114.554 0.017 0.000 2.884 56 T HA 0.492 4.842 4.350 0.000 0.000 0.298 56 T C -0.588 174.114 174.700 0.005 0.000 0.998 56 T CA -0.277 61.831 62.100 0.015 0.000 1.124 56 T CB 0.388 69.257 68.868 0.001 0.000 0.931 56 T HN 0.191 nan 8.240 nan 0.000 0.531 57 V N 2.311 122.233 119.914 0.013 0.000 3.049 57 V HA 0.597 4.717 4.120 0.000 0.000 0.309 57 V C -0.347 175.748 176.094 0.003 0.000 1.148 57 V CA -0.915 61.378 62.300 -0.011 0.000 0.990 57 V CB 2.707 34.516 31.823 -0.024 0.000 1.039 57 V HN 0.882 nan 8.190 nan 0.000 0.430 58 S N 2.764 118.458 115.700 -0.010 0.000 2.536 58 S HA 0.768 5.238 4.470 0.000 0.000 0.298 58 S C -0.815 173.808 174.600 0.039 0.000 1.083 58 S CA -0.499 57.717 58.200 0.025 0.000 0.995 58 S CB 1.632 64.839 63.200 0.012 0.000 1.058 58 S HN 0.533 nan 8.310 nan 0.000 0.488 59 I N 2.246 122.872 120.570 0.093 0.000 2.410 59 I HA 0.614 4.784 4.170 0.000 0.000 0.286 59 I C -0.154 176.053 176.117 0.150 0.000 1.009 59 I CA -0.501 60.863 61.300 0.107 0.000 1.111 59 I CB 1.471 39.532 38.000 0.102 0.000 1.262 59 I HN 0.662 nan 8.210 nan 0.000 0.443 60 A N 4.189 127.079 122.820 0.117 0.000 2.380 60 A HA 0.832 5.152 4.320 0.000 0.000 0.315 60 A C -0.369 177.268 177.584 0.089 0.000 1.101 60 A CA -0.525 51.577 52.037 0.108 0.000 0.771 60 A CB 1.478 20.529 19.000 0.085 0.000 1.287 60 A HN 0.560 nan 8.150 nan 0.000 0.436 61 T N 1.675 116.299 114.554 0.117 0.000 2.799 61 T HA 0.405 4.755 4.350 0.000 0.000 0.286 61 T C 0.773 175.597 174.700 0.208 0.000 0.973 61 T CA -0.031 62.133 62.100 0.108 0.000 1.035 61 T CB 0.247 69.221 68.868 0.176 0.000 0.932 61 T HN 0.770 nan 8.240 nan 0.000 0.469 62 H N 0.992 120.164 119.070 0.170 0.000 2.893 62 H HA 0.453 5.009 4.556 0.000 0.000 0.270 62 H C 0.961 176.432 175.328 0.238 0.000 1.095 62 H CA -0.382 55.727 56.048 0.103 0.000 1.186 62 H CB 0.098 29.841 29.762 -0.032 0.000 1.562 62 H HN 0.871 nan 8.280 nan 0.000 0.536 63 G N 1.877 110.916 108.800 0.398 0.000 2.697 63 G HA2 -0.281 3.679 3.960 0.000 0.000 0.240 63 G HA3 -0.281 3.679 3.960 0.000 0.000 0.240 63 G C -0.528 174.539 174.900 0.278 0.000 1.346 63 G CA -0.008 45.265 45.100 0.288 0.000 0.887 63 G HN 0.341 nan 8.290 nan 0.000 0.569 64 I N 1.707 122.360 120.570 0.138 0.000 2.412 64 I HA 0.618 4.788 4.170 0.000 0.000 0.296 64 I C 0.878 177.017 176.117 0.037 0.000 0.987 64 I CA 0.340 61.688 61.300 0.079 0.000 1.180 64 I CB 1.182 39.189 38.000 0.011 0.000 1.340 64 I HN 2.090 nan 8.210 nan 0.000 0.455 65 G N 3.498 112.293 108.800 -0.009 0.000 2.675 65 G HA2 -0.075 3.885 3.960 0.000 0.000 0.686 65 G HA3 -0.075 3.885 3.960 0.000 0.000 0.686 65 G C 0.535 175.379 174.900 -0.094 0.000 1.215 65 G CA -0.436 44.638 45.100 -0.042 0.000 0.777 65 G HN 0.991 nan 8.290 nan 0.000 0.638 66 G N 0.583 109.318 108.800 -0.108 0.000 2.446 66 G HA2 0.017 3.977 3.960 0.000 0.000 0.217 66 G HA3 0.017 3.977 3.960 0.000 0.000 0.217 66 G C 0.141 174.954 174.900 -0.146 0.000 1.168 66 G CA 2.122 47.125 45.100 -0.162 0.000 0.771 66 G HN 0.698 nan 8.290 nan 0.000 0.551 67 P HA -0.079 nan 4.420 nan 0.000 0.215 67 P C 2.300 179.550 177.300 -0.084 0.000 1.153 67 P CA 1.771 64.827 63.100 -0.073 0.000 0.853 67 P CB -0.057 31.620 31.700 -0.038 0.000 0.788 68 S N -1.086 114.579 115.700 -0.058 0.000 2.355 68 S HA -0.130 4.340 4.470 0.000 0.000 0.222 68 S C 1.885 176.411 174.600 -0.123 0.000 1.031 68 S CA 0.850 59.030 58.200 -0.032 0.000 0.993 68 S CB -1.002 62.258 63.200 0.101 0.000 0.859 68 S HN -0.016 nan 8.310 nan 0.000 0.453 69 I N 1.111 121.587 120.570 -0.157 0.000 2.361 69 I HA -0.112 4.058 4.170 0.000 0.000 0.251 69 I C 2.368 178.332 176.117 -0.254 0.000 1.133 69 I CA 1.167 62.312 61.300 -0.258 0.000 1.413 69 I CB -0.448 37.274 38.000 -0.463 0.000 1.073 69 I HN 0.413 nan 8.210 nan 0.000 0.424 70 A N 1.005 123.706 122.820 -0.199 0.000 1.902 70 A HA -0.207 4.113 4.320 0.000 0.000 0.217 70 A C 2.220 179.737 177.584 -0.112 0.000 1.181 70 A CA 1.741 53.698 52.037 -0.134 0.000 0.623 70 A CB -0.849 18.123 19.000 -0.045 0.000 0.818 70 A HN 0.499 nan 8.150 nan 0.000 0.443 71 I N -0.538 119.934 120.570 -0.163 0.000 2.179 71 I HA -0.225 3.945 4.170 0.000 0.000 0.242 71 I C 2.385 178.342 176.117 -0.267 0.000 1.088 71 I CA 1.270 62.444 61.300 -0.210 0.000 1.357 71 I CB -0.263 37.513 38.000 -0.373 0.000 1.051 71 I HN 0.166 nan 8.210 nan 0.000 0.409 72 V N 0.967 120.653 119.914 -0.381 0.000 2.343 72 V HA -0.280 3.840 4.120 0.000 0.000 0.247 72 V C 2.341 178.245 176.094 -0.316 0.000 1.051 72 V CA 1.711 63.768 62.300 -0.405 0.000 1.036 72 V CB -0.502 31.052 31.823 -0.448 0.000 0.654 72 V HN 0.361 nan 8.190 nan 0.000 0.451 73 L N -0.589 120.403 121.223 -0.384 0.000 2.056 73 L HA -0.132 4.208 4.340 0.000 0.000 0.207 73 L C 2.722 179.278 176.870 -0.524 0.000 1.078 73 L CA 1.428 55.865 54.840 -0.672 0.000 0.749 73 L CB -0.648 40.947 42.059 -0.773 0.000 0.901 73 L HN 0.325 nan 8.230 nan 0.000 0.433 74 E N 0.251 120.351 120.200 -0.166 0.000 2.077 74 E HA -0.228 4.122 4.350 0.000 0.000 0.193 74 E C 2.045 178.651 176.600 0.009 0.000 0.989 74 E CA 1.308 57.748 56.400 0.066 0.000 0.800 74 E CB -0.050 29.736 29.700 0.143 0.000 0.746 74 E HN 0.597 nan 8.360 nan 0.000 0.452 75 E N 0.477 120.648 120.200 -0.049 0.000 2.112 75 E HA -0.061 4.289 4.350 0.000 0.000 0.190 75 E C 2.346 178.925 176.600 -0.035 0.000 0.979 75 E CA 0.324 56.711 56.400 -0.023 0.000 0.814 75 E CB -0.005 29.681 29.700 -0.024 0.000 0.762 75 E HN 0.180 nan 8.360 nan 0.000 0.460 76 L N 0.706 121.886 121.223 -0.072 0.000 2.083 76 L HA -0.158 4.182 4.340 0.000 0.000 0.209 76 L C 2.589 179.449 176.870 -0.016 0.000 1.083 76 L CA 0.956 55.785 54.840 -0.019 0.000 0.752 76 L CB -0.442 41.658 42.059 0.068 0.000 0.899 76 L HN 0.140 nan 8.230 nan 0.000 0.433 77 A N -0.183 122.599 122.820 -0.063 0.000 1.933 77 A HA -0.207 4.113 4.320 0.000 0.000 0.218 77 A C 2.270 179.884 177.584 0.050 0.000 1.175 77 A CA 1.588 53.592 52.037 -0.054 0.000 0.628 77 A CB -0.454 18.473 19.000 -0.121 0.000 0.814 77 A HN 0.360 nan 8.150 nan 0.000 0.444 78 M N -0.697 118.938 119.600 0.058 0.000 2.374 78 M HA 0.013 4.493 4.480 0.000 0.000 0.264 78 M C 1.176 177.496 176.300 0.034 0.000 1.067 78 M CA 0.971 56.309 55.300 0.064 0.000 1.103 78 M CB -0.242 32.393 32.600 0.059 0.000 1.402 78 M HN 0.295 nan 8.290 nan 0.000 0.444 79 L N -0.816 120.415 121.223 0.013 0.000 2.611 79 L HA 0.231 4.571 4.340 0.000 0.000 0.229 79 L C 1.265 178.128 176.870 -0.011 0.000 1.137 79 L CA 0.195 55.035 54.840 0.001 0.000 0.901 79 L CB -0.125 41.930 42.059 -0.007 0.000 1.098 79 L HN 0.580 nan 8.230 nan 0.000 0.456 80 G N -0.365 108.428 108.800 -0.011 0.000 2.211 80 G HA2 -0.197 3.763 3.960 0.000 0.000 0.201 80 G HA3 -0.197 3.763 3.960 0.000 0.000 0.201 80 G C 0.375 175.225 174.900 -0.083 0.000 0.997 80 G CA -0.186 44.897 45.100 -0.028 0.000 0.652 80 G HN 0.396 nan 8.290 nan 0.000 0.500 81 A N 0.552 123.292 122.820 -0.133 0.000 2.440 81 A HA 0.635 4.955 4.320 0.000 0.000 0.251 81 A C 0.867 178.194 177.584 -0.428 0.000 1.089 81 A CA 1.014 52.858 52.037 -0.323 0.000 0.779 81 A CB 0.211 18.994 19.000 -0.362 0.000 1.022 81 A HN 1.271 nan 8.150 nan 0.000 0.492 82 N N -0.230 118.150 118.700 -0.533 0.000 2.036 82 N HA 0.164 4.904 4.740 0.000 0.000 0.228 82 N C -1.051 174.255 175.510 -0.339 0.000 1.368 82 N CA 0.085 52.950 53.050 -0.308 0.000 0.846 82 N CB 0.572 39.054 38.487 -0.008 0.000 1.145 82 N HN 0.244 nan 8.380 nan 0.000 0.502 83 V N 1.494 121.021 119.914 -0.644 0.000 2.443 83 V HA 0.553 4.673 4.120 0.000 0.000 0.293 83 V C -1.479 174.246 176.094 -0.616 0.000 1.021 83 V CA -0.594 61.475 62.300 -0.385 0.000 0.848 83 V CB 0.819 32.522 31.823 -0.199 0.000 0.998 83 V HN 0.049 nan 8.190 nan 0.000 0.424 84 F N 4.840 124.794 119.950 0.006 0.000 2.507 84 F HA 0.695 5.222 4.527 0.000 0.000 0.325 84 F C -0.052 175.784 175.800 0.060 0.000 1.116 84 F CA -0.716 57.287 58.000 0.005 0.000 0.930 84 F CB 1.945 40.934 39.000 -0.018 0.000 1.146 84 F HN 0.223 nan 8.300 nan 0.000 0.447 85 I N 3.287 123.993 120.570 0.227 0.000 2.468 85 I HA 0.340 4.510 4.170 0.000 0.000 0.284 85 I C -0.360 175.886 176.117 0.214 0.000 1.038 85 I CA -0.673 60.741 61.300 0.189 0.000 1.083 85 I CB 1.809 39.870 38.000 0.102 0.000 1.223 85 I HN 0.583 nan 8.210 nan 0.000 0.443 86 R N 5.402 126.044 120.500 0.236 0.000 2.340 86 R HA 0.234 4.574 4.340 0.000 0.000 0.300 86 R C -1.666 174.814 176.300 0.300 0.000 1.069 86 R CA -0.141 56.109 56.100 0.249 0.000 0.984 86 R CB 0.792 31.200 30.300 0.180 0.000 1.003 86 R HN 0.506 nan 8.270 nan 0.000 0.459 87 Y N 3.987 124.365 120.300 0.129 0.000 2.363 87 Y HA 0.519 5.069 4.550 0.000 0.000 0.325 87 Y C -0.516 175.447 175.900 0.106 0.000 0.984 87 Y CA -0.567 57.605 58.100 0.120 0.000 1.248 87 Y CB 1.303 39.826 38.460 0.105 0.000 1.116 87 Y HN 0.799 nan 8.280 nan 0.000 0.470 88 G N 1.990 110.735 108.800 -0.091 0.000 3.176 88 G HA2 0.570 4.530 3.960 0.000 0.000 0.272 88 G HA3 0.570 4.530 3.960 0.000 0.000 0.272 88 G C -1.055 173.734 174.900 -0.185 0.000 1.349 88 G CA -0.693 44.328 45.100 -0.132 0.000 0.953 88 G HN 0.586 nan 8.290 nan 0.000 0.559 89 T N -2.872 111.621 114.554 -0.102 0.000 2.885 89 T HA 0.704 5.054 4.350 0.000 0.000 0.285 89 T C -0.417 174.266 174.700 -0.029 0.000 1.019 89 T CA -0.497 61.556 62.100 -0.079 0.000 1.010 89 T CB 1.992 70.820 68.868 -0.068 0.000 1.022 89 T HN 0.801 nan 8.240 nan 0.000 0.466 90 T N 0.168 114.710 114.554 -0.020 0.000 2.841 90 T HA 0.719 5.069 4.350 0.000 0.000 0.296 90 T C -0.503 174.192 174.700 -0.007 0.000 1.166 90 T CA -0.450 61.647 62.100 -0.005 0.000 1.007 90 T CB 1.431 70.302 68.868 0.005 0.000 1.253 90 T HN 1.151 nan 8.240 nan 0.000 0.511 91 G N 1.331 110.129 108.800 -0.005 0.000 2.437 91 G HA2 0.644 4.604 3.960 0.000 0.000 0.315 91 G HA3 0.644 4.604 3.960 0.000 0.000 0.315 91 G C -0.003 174.894 174.900 -0.005 0.000 1.210 91 G CA -0.221 44.871 45.100 -0.012 0.000 0.943 91 G HN 0.977 nan 8.290 nan 0.000 0.471 92 A N 2.224 125.023 122.820 -0.035 0.000 2.445 92 A HA 0.475 4.795 4.320 0.000 0.000 0.242 92 A C 0.967 178.522 177.584 -0.048 0.000 1.075 92 A CA -0.218 51.776 52.037 -0.071 0.000 0.777 92 A CB 0.414 19.327 19.000 -0.145 0.000 1.013 92 A HN 0.745 nan 8.150 nan 0.000 0.493 93 L N 1.774 122.962 121.223 -0.058 0.000 2.766 93 L HA 0.174 4.514 4.340 0.000 0.000 0.242 93 L C -0.233 176.582 176.870 -0.092 0.000 1.136 93 L CA 0.056 54.888 54.840 -0.013 0.000 0.933 93 L CB 0.136 42.225 42.059 0.050 0.000 1.241 93 L HN 0.629 nan 8.230 nan 0.000 0.522 94 V N -4.154 115.620 119.914 -0.234 0.000 2.735 94 V HA 0.437 4.557 4.120 0.000 0.000 0.310 94 V C -1.898 173.937 176.094 -0.433 0.000 1.061 94 V CA -1.614 60.467 62.300 -0.364 0.000 0.913 94 V CB 1.606 33.051 31.823 -0.629 0.000 1.005 94 V HN -0.169 nan 8.190 nan 0.000 0.428 95 P HA -0.149 nan 4.420 nan 0.000 0.222 95 P C 1.150 178.372 177.300 -0.129 0.000 1.147 95 P CA 1.520 64.529 63.100 -0.151 0.000 0.790 95 P CB -0.072 31.606 31.700 -0.038 0.000 0.780 96 Y N -0.988 119.266 120.300 -0.078 0.000 2.583 96 Y HA 0.302 4.852 4.550 0.000 0.000 0.293 96 Y C 1.069 176.890 175.900 -0.132 0.000 1.157 96 Y CA -0.999 57.056 58.100 -0.075 0.000 1.315 96 Y CB -1.314 37.114 38.460 -0.054 0.000 1.021 96 Y HN -0.217 nan 8.280 nan 0.000 0.536 97 I N 2.956 123.297 120.570 -0.382 0.000 2.342 97 I HA 0.127 4.297 4.170 0.000 0.000 0.291 97 I C -0.395 175.664 176.117 -0.098 0.000 1.010 97 I CA -0.413 60.689 61.300 -0.331 0.000 1.308 97 I CB 0.568 38.218 38.000 -0.584 0.000 1.400 97 I HN 0.185 nan 8.210 nan 0.000 0.488 98 N N 6.592 125.316 118.700 0.041 0.000 2.495 98 N HA 0.439 5.179 4.740 0.000 0.000 0.280 98 N C -0.384 175.137 175.510 0.018 0.000 1.168 98 N CA -0.640 52.433 53.050 0.038 0.000 0.978 98 N CB 1.576 40.109 38.487 0.076 0.000 1.191 98 N HN 0.388 nan 8.380 nan 0.000 0.497 99 L N 0.436 121.658 121.223 -0.003 0.000 2.485 99 L HA 0.107 4.447 4.340 0.000 0.000 0.275 99 L C 1.671 178.520 176.870 -0.035 0.000 1.207 99 L CA 0.386 55.213 54.840 -0.022 0.000 0.855 99 L CB -0.013 42.036 42.059 -0.017 0.000 1.114 99 L HN 0.899 nan 8.230 nan 0.000 0.485 100 G N 1.211 109.960 108.800 -0.085 0.000 2.241 100 G HA2 -0.218 3.742 3.960 0.000 0.000 0.244 100 G HA3 -0.218 3.742 3.960 0.000 0.000 0.244 100 G C 0.298 175.004 174.900 -0.323 0.000 0.998 100 G CA -0.032 44.979 45.100 -0.149 0.000 0.621 100 G HN 0.645 nan 8.290 nan 0.000 0.519 101 E N -0.646 119.442 120.200 -0.186 0.000 2.376 101 E HA 0.561 4.911 4.350 0.000 0.000 0.254 101 E C -0.433 175.994 176.600 -0.288 0.000 1.213 101 E CA -0.337 55.979 56.400 -0.141 0.000 0.945 101 E CB 0.462 30.290 29.700 0.214 0.000 1.057 101 E HN 0.398 nan 8.360 nan 0.000 0.479 102 Y N -0.533 119.936 120.300 0.282 0.000 2.549 102 Y HA 0.498 5.048 4.550 0.000 0.000 0.339 102 Y C -0.051 175.995 175.900 0.243 0.000 1.053 102 Y CA -0.833 57.406 58.100 0.231 0.000 1.105 102 Y CB 1.163 39.737 38.460 0.191 0.000 1.258 102 Y HN 0.222 nan 8.280 nan 0.000 0.478 103 I N 3.439 124.194 120.570 0.308 0.000 2.439 103 I HA 0.348 4.518 4.170 0.000 0.000 0.285 103 I C -0.970 175.220 176.117 0.122 0.000 1.021 103 I CA -0.445 61.000 61.300 0.241 0.000 1.091 103 I CB 1.311 39.420 38.000 0.182 0.000 1.242 103 I HN 0.459 nan 8.210 nan 0.000 0.439 104 I N 7.110 127.727 120.570 0.078 0.000 2.291 104 I HA 0.193 4.363 4.170 0.000 0.000 0.290 104 I C -0.013 176.144 176.117 0.066 0.000 1.050 104 I CA -0.716 60.564 61.300 -0.033 0.000 1.245 104 I CB 1.203 39.087 38.000 -0.193 0.000 1.405 104 I HN 0.209 nan 8.210 nan 0.000 0.478 105 V N 5.768 125.749 119.914 0.112 0.000 2.529 105 V HA 0.002 4.122 4.120 0.000 0.000 0.292 105 V C 1.377 177.542 176.094 0.119 0.000 1.028 105 V CA 0.238 62.647 62.300 0.183 0.000 1.074 105 V CB 0.782 32.802 31.823 0.328 0.000 0.958 105 V HN 0.904 nan 8.190 nan 0.000 0.481 106 T N 0.383 115.002 114.554 0.108 0.000 3.023 106 T HA 0.518 4.869 4.350 0.000 0.000 0.253 106 T C 0.609 175.331 174.700 0.037 0.000 1.038 106 T CA 0.367 62.489 62.100 0.036 0.000 0.962 106 T CB 0.500 69.408 68.868 0.067 0.000 1.018 106 T HN 1.177 nan 8.240 nan 0.000 0.521 107 G N -0.075 108.826 108.800 0.168 0.000 2.387 107 G HA2 0.588 4.548 3.960 0.000 0.000 0.294 107 G HA3 0.588 4.548 3.960 0.000 0.000 0.294 107 G C -2.070 173.054 174.900 0.373 0.000 1.509 107 G CA -0.406 44.839 45.100 0.240 0.000 0.806 107 G HN 0.619 nan 8.290 nan 0.000 0.546 108 A N 0.206 123.261 122.820 0.390 0.000 2.359 108 A HA 0.851 5.171 4.320 0.000 0.000 0.303 108 A C -0.006 177.754 177.584 0.293 0.000 1.066 108 A CA -0.358 51.852 52.037 0.288 0.000 0.730 108 A CB 1.570 20.683 19.000 0.189 0.000 1.211 108 A HN 1.221 nan 8.150 nan 0.000 0.439 109 S N 1.087 116.935 115.700 0.246 0.000 2.585 109 S HA 0.762 5.232 4.470 0.000 0.000 0.277 109 S C -0.743 174.040 174.600 0.306 0.000 1.241 109 S CA -0.122 58.225 58.200 0.247 0.000 1.041 109 S CB 0.538 63.910 63.200 0.286 0.000 0.987 109 S HN 0.927 nan 8.310 nan 0.000 0.512 110 Y N -0.617 119.733 120.300 0.082 0.000 2.638 110 Y HA 0.558 5.108 4.550 0.000 0.000 0.335 110 Y C -1.087 174.866 175.900 0.087 0.000 1.155 110 Y CA -1.404 56.714 58.100 0.030 0.000 1.046 110 Y CB 0.618 38.923 38.460 -0.258 0.000 1.303 110 Y HN 0.375 nan 8.280 nan 0.000 0.460 111 N N 2.126 120.979 118.700 0.255 0.000 2.455 111 N HA 0.179 4.919 4.740 0.000 0.000 0.280 111 N C -0.934 174.673 175.510 0.160 0.000 1.055 111 N CA -0.488 52.666 53.050 0.174 0.000 0.961 111 N CB 1.473 40.130 38.487 0.282 0.000 1.121 111 N HN 0.749 nan 8.380 nan 0.000 0.476 112 Q N 0.337 120.165 119.800 0.047 0.000 2.304 112 Q HA 0.297 4.637 4.340 0.000 0.000 0.301 112 Q C 0.367 176.517 176.000 0.250 0.000 1.063 112 Q CA 0.454 56.346 55.803 0.149 0.000 0.947 112 Q CB 0.542 29.324 28.738 0.072 0.000 1.201 112 Q HN 0.741 nan 8.270 nan 0.000 0.389 113 G N 0.166 109.203 108.800 0.396 0.000 2.645 113 G HA2 0.417 4.377 3.960 0.000 0.000 0.292 113 G HA3 0.417 4.377 3.960 0.000 0.000 0.292 113 G C 0.440 175.551 174.900 0.353 0.000 1.415 113 G CA -0.275 45.031 45.100 0.343 0.000 0.785 113 G HN 0.640 nan 8.290 nan 0.000 0.483 114 G N -0.215 108.731 108.800 0.244 0.000 2.553 114 G HA2 -0.246 3.714 3.960 0.000 0.000 0.218 114 G HA3 -0.246 3.714 3.960 0.000 0.000 0.218 114 G C 1.820 176.829 174.900 0.182 0.000 1.195 114 G CA 1.487 46.717 45.100 0.216 0.000 0.779 114 G HN 0.831 nan 8.290 nan 0.000 0.577 115 L N -0.814 120.455 121.223 0.078 0.000 2.013 115 L HA -0.070 4.270 4.340 0.000 0.000 0.212 115 L C 2.781 179.622 176.870 -0.048 0.000 1.073 115 L CA 1.787 56.586 54.840 -0.068 0.000 0.753 115 L CB -0.262 41.644 42.059 -0.254 0.000 0.890 115 L HN 0.256 nan 8.230 nan 0.000 0.432 116 F N -1.631 118.420 119.950 0.168 0.000 2.186 116 F HA -0.234 4.293 4.527 0.000 0.000 0.299 116 F C 2.345 178.282 175.800 0.229 0.000 1.090 116 F CA 1.575 59.678 58.000 0.172 0.000 1.307 116 F CB -0.831 38.265 39.000 0.160 0.000 1.019 116 F HN 0.147 nan 8.300 nan 0.000 0.489 117 Y N 1.313 121.770 120.300 0.262 0.000 2.200 117 Y HA -0.217 4.333 4.550 0.000 0.000 0.290 117 Y C 2.307 178.260 175.900 0.089 0.000 1.137 117 Y CA 1.536 59.735 58.100 0.164 0.000 1.163 117 Y CB -0.799 37.740 38.460 0.130 0.000 0.988 117 Y HN 0.110 nan 8.280 nan 0.000 0.518 118 Q N -1.554 118.200 119.800 -0.077 0.000 2.124 118 Q HA -0.219 4.121 4.340 0.000 0.000 0.202 118 Q C 1.858 177.702 176.000 -0.261 0.000 0.977 118 Q CA 1.868 57.504 55.803 -0.278 0.000 0.850 118 Q CB -0.297 28.286 28.738 -0.258 0.000 0.901 118 Q HN 0.553 nan 8.270 nan 0.000 0.429 119 Y N -0.087 120.146 120.300 -0.111 0.000 2.269 119 Y HA -0.031 4.519 4.550 0.000 0.000 0.294 119 Y C 1.880 177.742 175.900 -0.063 0.000 1.120 119 Y CA 0.758 58.799 58.100 -0.098 0.000 1.159 119 Y CB 0.167 38.557 38.460 -0.116 0.000 1.024 119 Y HN 0.006 nan 8.280 nan 0.000 0.532 120 L N -1.029 120.292 121.223 0.163 0.000 2.341 120 L HA 0.016 4.356 4.340 0.000 0.000 0.214 120 L C 0.867 177.773 176.870 0.059 0.000 1.115 120 L CA 0.669 55.585 54.840 0.126 0.000 0.820 120 L CB -0.176 42.002 42.059 0.198 0.000 0.944 120 L HN 0.152 nan 8.230 nan 0.000 0.452 121 R N -0.255 120.221 120.500 -0.041 0.000 3.840 121 R HA -0.175 4.165 4.340 0.000 0.000 0.464 121 R C -0.405 175.912 176.300 0.029 0.000 0.986 121 R CA 1.177 57.191 56.100 -0.142 0.000 1.305 121 R CB -1.826 28.428 30.300 -0.077 0.000 1.950 121 R HN 0.657 nan 8.270 nan 0.000 0.526 122 D N -1.359 119.173 120.400 0.221 0.000 2.779 122 D HA 0.010 4.650 4.640 0.000 0.000 0.331 122 D C -0.417 176.086 176.300 0.338 0.000 1.331 122 D CA -0.451 53.755 54.000 0.344 0.000 0.866 122 D CB -0.513 40.401 40.800 0.191 0.000 1.409 122 D HN -0.063 nan 8.370 nan 0.000 0.486 123 N N -0.358 118.473 118.700 0.217 0.000 2.313 123 N HA 0.255 4.995 4.740 0.000 0.000 0.207 123 N C 0.092 175.676 175.510 0.124 0.000 1.141 123 N CA -0.070 53.075 53.050 0.159 0.000 0.830 123 N CB -0.306 38.224 38.487 0.071 0.000 1.008 123 N HN 0.623 nan 8.380 nan 0.000 0.481 124 A N 0.148 123.048 122.820 0.133 0.000 2.511 124 A HA 0.174 4.494 4.320 0.000 0.000 0.242 124 A C 0.243 177.897 177.584 0.116 0.000 1.069 124 A CA -0.376 51.721 52.037 0.102 0.000 0.763 124 A CB -0.068 18.990 19.000 0.097 0.000 1.001 124 A HN 0.535 nan 8.150 nan 0.000 0.498 125 C N 4.307 123.647 119.300 0.066 0.000 2.365 125 C HA 0.316 4.776 4.460 0.000 0.000 0.412 125 C C 0.726 175.781 174.990 0.109 0.000 1.023 125 C CA -0.672 58.379 59.018 0.055 0.000 1.287 125 C CB -2.204 25.511 27.740 -0.042 0.000 1.675 125 C HN 0.570 nan 8.230 nan 0.000 0.520 126 V N 3.514 123.534 119.914 0.177 0.000 2.585 126 V HA 0.194 4.314 4.120 0.000 0.000 0.296 126 V C 1.073 177.269 176.094 0.170 0.000 1.035 126 V CA -0.056 62.334 62.300 0.150 0.000 1.084 126 V CB 0.463 32.376 31.823 0.151 0.000 0.953 126 V HN 0.874 nan 8.190 nan 0.000 0.483 127 A N 4.325 127.216 122.820 0.120 0.000 2.537 127 A HA 0.208 4.528 4.320 0.000 0.000 0.260 127 A C 0.801 178.478 177.584 0.154 0.000 1.082 127 A CA 0.432 52.542 52.037 0.122 0.000 0.765 127 A CB -0.030 19.014 19.000 0.074 0.000 1.019 127 A HN 0.855 nan 8.150 nan 0.000 0.507 128 S N 2.915 118.748 115.700 0.222 0.000 2.835 128 S HA 0.487 4.957 4.470 0.000 0.000 0.286 128 S C 0.294 175.072 174.600 0.297 0.000 1.194 128 S CA 0.039 58.409 58.200 0.283 0.000 1.031 128 S CB -0.706 62.686 63.200 0.319 0.000 1.216 128 S HN 1.041 nan 8.310 nan 0.000 0.502 129 T N 2.475 117.086 114.554 0.095 0.000 2.916 129 T HA 0.722 5.072 4.350 0.000 0.000 0.292 129 T C -3.053 171.307 174.700 -0.566 0.000 1.055 129 T CA -2.043 59.935 62.100 -0.204 0.000 1.009 129 T CB 1.877 70.701 68.868 -0.074 0.000 1.118 129 T HN 0.294 nan 8.240 nan 0.000 0.497 130 P HA 0.316 nan 4.420 nan 0.000 0.282 130 P C -0.809 176.348 177.300 -0.239 0.000 1.287 130 P CA -0.335 62.292 63.100 -0.788 0.000 0.792 130 P CB 0.507 31.702 31.700 -0.842 0.000 1.163 131 D N -0.899 119.447 120.400 -0.090 0.000 2.390 131 D HA 0.027 4.667 4.640 0.000 0.000 0.249 131 D C 1.005 177.326 176.300 0.035 0.000 1.144 131 D CA -0.138 53.872 54.000 0.017 0.000 0.880 131 D CB -0.038 40.793 40.800 0.052 0.000 1.182 131 D HN 0.206 nan 8.370 nan 0.000 0.451 132 F N 2.953 122.870 119.950 -0.055 0.000 2.046 132 F HA -0.170 4.357 4.527 0.000 0.000 0.297 132 F C 2.000 177.782 175.800 -0.029 0.000 1.123 132 F CA 1.552 59.526 58.000 -0.044 0.000 1.199 132 F CB 0.094 39.076 39.000 -0.030 0.000 0.972 132 F HN 0.540 nan 8.300 nan 0.000 0.474 133 E N 0.345 120.600 120.200 0.092 0.000 2.049 133 E HA -0.281 4.069 4.350 0.000 0.000 0.198 133 E C 2.390 178.944 176.600 -0.077 0.000 1.007 133 E CA 1.623 58.021 56.400 -0.004 0.000 0.809 133 E CB -0.505 29.232 29.700 0.063 0.000 0.749 133 E HN 0.465 nan 8.360 nan 0.000 0.450 134 L N 0.742 121.942 121.223 -0.039 0.000 2.042 134 L HA -0.214 4.126 4.340 0.000 0.000 0.210 134 L C 2.467 179.286 176.870 -0.084 0.000 1.076 134 L CA 1.441 56.256 54.840 -0.041 0.000 0.749 134 L CB -0.420 41.638 42.059 -0.002 0.000 0.893 134 L HN 0.249 nan 8.230 nan 0.000 0.432 135 T N -0.518 113.958 114.554 -0.131 0.000 2.788 135 T HA -0.146 4.204 4.350 0.000 0.000 0.268 135 T C 1.641 176.212 174.700 -0.215 0.000 1.044 135 T CA 1.274 63.274 62.100 -0.167 0.000 1.139 135 T CB -0.206 68.544 68.868 -0.197 0.000 0.867 135 T HN 0.334 nan 8.240 nan 0.000 0.454 136 N N 0.991 119.520 118.700 -0.285 0.000 2.244 136 N HA 0.003 4.743 4.740 0.000 0.000 0.183 136 N C 1.841 177.259 175.510 -0.153 0.000 1.016 136 N CA 0.857 53.752 53.050 -0.259 0.000 0.866 136 N CB -0.091 38.202 38.487 -0.323 0.000 0.980 136 N HN 0.436 nan 8.380 nan 0.000 0.430 137 K N 0.675 121.005 120.400 -0.117 0.000 2.097 137 K HA -0.002 4.318 4.320 0.000 0.000 0.206 137 K C 2.075 178.638 176.600 -0.063 0.000 1.049 137 K CA 0.581 56.825 56.287 -0.072 0.000 0.933 137 K CB -0.081 32.389 32.500 -0.051 0.000 0.717 137 K HN 0.124 nan 8.250 nan 0.000 0.442 138 L N 0.520 121.700 121.223 -0.072 0.000 2.046 138 L HA -0.200 4.140 4.340 0.000 0.000 0.208 138 L C 2.289 179.108 176.870 -0.085 0.000 1.077 138 L CA 0.941 55.762 54.840 -0.030 0.000 0.747 138 L CB -0.365 41.645 42.059 -0.082 0.000 0.896 138 L HN 0.006 nan 8.230 nan 0.000 0.432 139 V N -0.551 119.234 119.914 -0.216 0.000 2.332 139 V HA -0.317 3.803 4.120 0.000 0.000 0.248 139 V C 2.530 178.515 176.094 -0.181 0.000 1.055 139 V CA 2.381 64.473 62.300 -0.346 0.000 1.038 139 V CB -0.760 30.928 31.823 -0.224 0.000 0.651 139 V HN 0.500 nan 8.190 nan 0.000 0.450 140 T N -0.348 114.153 114.554 -0.089 0.000 2.708 140 T HA -0.180 4.170 4.350 0.000 0.000 0.266 140 T C 2.136 176.818 174.700 -0.030 0.000 1.037 140 T CA 1.904 63.981 62.100 -0.039 0.000 1.146 140 T CB -0.270 68.576 68.868 -0.037 0.000 0.865 140 T HN 0.509 nan 8.240 nan 0.000 0.435 141 S N 0.881 116.560 115.700 -0.034 0.000 2.368 141 S HA -0.005 4.465 4.470 0.000 0.000 0.225 141 S C 1.663 176.178 174.600 -0.141 0.000 1.030 141 S CA 0.955 59.107 58.200 -0.080 0.000 0.999 141 S CB -0.461 62.679 63.200 -0.099 0.000 0.844 141 S HN 0.396 nan 8.310 nan 0.000 0.459 142 F N 1.399 121.211 119.950 -0.231 0.000 2.325 142 F HA 0.008 4.535 4.527 0.000 0.000 0.299 142 F C 2.724 178.486 175.800 -0.062 0.000 1.090 142 F CA 0.764 58.625 58.000 -0.231 0.000 1.392 142 F CB -0.469 38.280 39.000 -0.419 0.000 1.053 142 F HN 0.191 nan 8.300 nan 0.000 0.521 143 S N 0.018 115.788 115.700 0.116 0.000 2.362 143 S HA -0.136 4.334 4.470 0.000 0.000 0.221 143 S C 2.118 176.762 174.600 0.073 0.000 1.032 143 S CA 1.025 59.332 58.200 0.177 0.000 0.973 143 S CB -0.148 63.144 63.200 0.153 0.000 0.849 143 S HN 0.280 nan 8.310 nan 0.000 0.465 144 K N 0.363 120.772 120.400 0.014 0.000 2.152 144 K HA -0.005 4.315 4.320 0.000 0.000 0.206 144 K C 1.878 178.460 176.600 -0.029 0.000 1.048 144 K CA 1.082 57.362 56.287 -0.012 0.000 0.933 144 K CB -0.117 32.363 32.500 -0.033 0.000 0.721 144 K HN 0.298 nan 8.250 nan 0.000 0.447 145 R N 0.790 121.253 120.500 -0.063 0.000 2.356 145 R HA 0.107 4.447 4.340 0.000 0.000 0.234 145 R C -0.283 176.002 176.300 -0.024 0.000 0.929 145 R CA -0.104 55.948 56.100 -0.080 0.000 1.084 145 R CB 0.089 30.275 30.300 -0.190 0.000 1.105 145 R HN 0.207 nan 8.270 nan 0.000 0.515 146 N N 1.065 119.781 118.700 0.027 0.000 2.721 146 N HA -0.200 4.540 4.740 0.000 0.000 0.249 146 N C -0.808 174.765 175.510 0.106 0.000 1.072 146 N CA 0.979 54.068 53.050 0.064 0.000 0.710 146 N CB -1.139 37.373 38.487 0.041 0.000 0.993 146 N HN 0.301 nan 8.380 nan 0.000 0.547 147 L N 0.221 121.538 121.223 0.156 0.000 2.334 147 L HA 0.301 4.641 4.340 0.000 0.000 0.277 147 L C 0.994 178.090 176.870 0.377 0.000 1.075 147 L CA -0.583 54.418 54.840 0.269 0.000 0.804 147 L CB 1.004 43.167 42.059 0.174 0.000 1.174 147 L HN -0.244 nan 8.230 nan 0.000 0.438 148 K N 3.674 124.280 120.400 0.344 0.000 2.316 148 K HA 0.297 4.617 4.320 0.000 0.000 0.289 148 K C -0.844 175.889 176.600 0.222 0.000 1.070 148 K CA -0.035 56.330 56.287 0.130 0.000 0.928 148 K CB 0.800 33.334 32.500 0.057 0.000 1.039 148 K HN 0.437 nan 8.250 nan 0.000 0.480 149 Y N 0.825 121.078 120.300 -0.078 0.000 2.638 149 Y HA 0.646 5.196 4.550 0.000 0.000 0.339 149 Y C -1.251 174.417 175.900 -0.387 0.000 1.084 149 Y CA -1.504 56.554 58.100 -0.069 0.000 1.068 149 Y CB 1.045 39.495 38.460 -0.015 0.000 1.294 149 Y HN 0.322 nan 8.280 nan 0.000 0.480 150 Y N 0.702 121.164 120.300 0.270 0.000 2.492 150 Y HA 0.590 5.140 4.550 0.000 0.000 0.346 150 Y C -0.556 175.492 175.900 0.247 0.000 0.997 150 Y CA -1.544 56.670 58.100 0.189 0.000 1.025 150 Y CB 2.303 40.877 38.460 0.190 0.000 1.263 150 Y HN 0.678 nan 8.280 nan 0.000 0.454 151 V N 0.186 120.309 119.914 0.348 0.000 2.483 151 V HA 1.101 5.221 4.120 0.000 0.000 0.295 151 V C -0.062 176.155 176.094 0.204 0.000 1.035 151 V CA -0.145 62.298 62.300 0.239 0.000 0.896 151 V CB 0.934 32.868 31.823 0.185 0.000 0.986 151 V HN 1.092 nan 8.190 nan 0.000 0.447 152 G N 3.068 111.970 108.800 0.169 0.000 2.322 152 G HA2 0.286 4.246 3.960 0.000 0.000 0.295 152 G HA3 0.286 4.246 3.960 0.000 0.000 0.295 152 G C -1.568 173.421 174.900 0.147 0.000 1.369 152 G CA -1.071 44.120 45.100 0.153 0.000 0.821 152 G HN 0.846 nan 8.290 nan 0.000 0.536 153 N N -1.242 117.544 118.700 0.143 0.000 2.483 153 N HA 0.578 5.318 4.740 0.000 0.000 0.269 153 N C -0.009 175.590 175.510 0.150 0.000 1.209 153 N CA -0.259 52.885 53.050 0.158 0.000 0.969 153 N CB 2.100 40.678 38.487 0.152 0.000 1.173 153 N HN 0.731 nan 8.380 nan 0.000 0.475 154 V N -1.115 118.892 119.914 0.155 0.000 3.040 154 V HA 0.602 4.722 4.120 0.000 0.000 0.312 154 V C -1.059 175.100 176.094 0.107 0.000 1.115 154 V CA -1.021 61.346 62.300 0.112 0.000 0.998 154 V CB 1.558 33.422 31.823 0.068 0.000 1.042 154 V HN 0.542 nan 8.190 nan 0.000 0.433 155 F N 2.633 122.493 119.950 -0.151 0.000 2.405 155 F HA 0.732 5.259 4.527 0.000 0.000 0.355 155 F C 0.360 175.982 175.800 -0.297 0.000 1.121 155 F CA -0.667 57.105 58.000 -0.380 0.000 1.112 155 F CB 1.272 39.739 39.000 -0.887 0.000 1.126 155 F HN 0.591 nan 8.300 nan 0.000 0.481 156 S N 4.898 120.206 115.700 -0.653 0.000 2.473 156 S HA 0.209 4.679 4.470 0.000 0.000 0.312 156 S C 0.030 174.019 174.600 -1.019 0.000 1.087 156 S CA -0.421 57.399 58.200 -0.632 0.000 1.077 156 S CB 0.233 63.273 63.200 -0.265 0.000 1.065 156 S HN 0.739 nan 8.310 nan 0.000 0.510 157 S N 1.811 116.774 115.700 -1.228 0.000 2.601 157 S HA 0.205 4.675 4.470 0.000 0.000 0.271 157 S C 0.440 174.874 174.600 -0.276 0.000 1.305 157 S CA -0.536 57.132 58.200 -0.886 0.000 1.022 157 S CB 0.530 63.384 63.200 -0.577 0.000 0.940 157 S HN 0.614 nan 8.310 nan 0.000 0.525 158 D N 1.786 122.146 120.400 -0.067 0.000 2.423 158 D HA 0.238 4.878 4.640 0.000 0.000 0.208 158 D C -0.001 176.343 176.300 0.073 0.000 1.068 158 D CA 0.298 54.314 54.000 0.026 0.000 0.860 158 D CB 0.549 41.404 40.800 0.091 0.000 0.992 158 D HN 0.512 nan 8.370 nan 0.000 0.504 159 A N 0.562 123.439 122.820 0.095 0.000 2.483 159 A HA 0.295 4.615 4.320 0.000 0.000 0.308 159 A C 0.215 177.858 177.584 0.098 0.000 1.291 159 A CA -0.650 51.466 52.037 0.132 0.000 0.774 159 A CB 0.062 19.154 19.000 0.153 0.000 1.134 159 A HN -0.007 nan 8.150 nan 0.000 0.471 160 F N 1.906 121.813 119.950 -0.072 0.000 2.126 160 F HA -0.194 4.333 4.527 0.000 0.000 0.299 160 F C 1.140 176.718 175.800 -0.370 0.000 1.096 160 F CA 2.300 60.143 58.000 -0.260 0.000 1.255 160 F CB 0.023 38.809 39.000 -0.357 0.000 0.997 160 F HN 0.691 nan 8.300 nan 0.000 0.479 161 Y N -0.115 120.291 120.300 0.176 0.000 2.457 161 Y HA 0.444 4.994 4.550 0.000 0.000 0.263 161 Y C 1.048 176.963 175.900 0.024 0.000 1.164 161 Y CA -0.262 57.887 58.100 0.082 0.000 1.274 161 Y CB -0.606 37.943 38.460 0.148 0.000 1.097 161 Y HN 0.020 nan 8.280 nan 0.000 0.523 162 A N 1.014 123.916 122.820 0.136 0.000 2.477 162 A HA 0.138 4.458 4.320 0.000 0.000 0.246 162 A C 0.091 177.723 177.584 0.080 0.000 1.078 162 A CA -0.367 51.745 52.037 0.124 0.000 0.770 162 A CB 0.028 19.116 19.000 0.147 0.000 1.011 162 A HN 0.422 nan 8.150 nan 0.000 0.494 163 E N 0.902 121.154 120.200 0.085 0.000 2.331 163 E HA 0.358 4.708 4.350 0.000 0.000 0.272 163 E C -0.992 175.669 176.600 0.102 0.000 1.036 163 E CA -0.050 56.389 56.400 0.066 0.000 0.864 163 E CB 0.889 30.624 29.700 0.058 0.000 1.035 163 E HN 0.541 nan 8.360 nan 0.000 0.408 164 D N 2.277 122.746 120.400 0.115 0.000 2.318 164 D HA -0.010 4.630 4.640 0.000 0.000 0.233 164 D C 0.285 176.671 176.300 0.144 0.000 1.348 164 D CA -0.259 53.842 54.000 0.170 0.000 0.983 164 D CB 0.552 41.560 40.800 0.346 0.000 1.416 164 D HN 0.575 nan 8.370 nan 0.000 0.558 165 E N 1.639 121.888 120.200 0.081 0.000 2.267 165 E HA -0.168 4.182 4.350 0.000 0.000 0.197 165 E C 0.297 176.933 176.600 0.060 0.000 0.998 165 E CA 1.037 57.472 56.400 0.057 0.000 0.830 165 E CB 0.154 29.872 29.700 0.030 0.000 0.751 165 E HN 0.475 nan 8.360 nan 0.000 0.491 166 E N -0.345 119.889 120.200 0.057 0.000 2.651 166 E HA 0.097 4.447 4.350 0.000 0.000 0.208 166 E C 0.376 176.992 176.600 0.026 0.000 0.997 166 E CA -0.477 55.931 56.400 0.013 0.000 1.020 166 E CB 0.006 29.671 29.700 -0.058 0.000 1.052 166 E HN 0.169 nan 8.360 nan 0.000 0.465 167 F N 1.399 121.342 119.950 -0.010 0.000 2.032 167 F HA -0.378 4.149 4.527 0.000 0.000 0.297 167 F C 1.999 177.853 175.800 0.091 0.000 1.125 167 F CA 1.855 59.898 58.000 0.071 0.000 1.202 167 F CB -0.229 38.838 39.000 0.111 0.000 0.958 167 F HN -0.106 nan 8.300 nan 0.000 0.491 168 V N 0.618 120.711 119.914 0.297 0.000 2.287 168 V HA -0.356 3.764 4.120 0.000 0.000 0.248 168 V C 2.445 178.539 176.094 0.001 0.000 1.053 168 V CA 2.418 64.816 62.300 0.163 0.000 1.027 168 V CB -0.857 31.055 31.823 0.148 0.000 0.646 168 V HN 0.374 nan 8.190 nan 0.000 0.447 169 K N 0.452 120.834 120.400 -0.031 0.000 2.032 169 K HA -0.289 4.031 4.320 0.000 0.000 0.209 169 K C 2.282 178.775 176.600 -0.178 0.000 1.048 169 K CA 2.246 58.483 56.287 -0.082 0.000 0.927 169 K CB -0.209 32.247 32.500 -0.073 0.000 0.712 169 K HN 0.415 nan 8.250 nan 0.000 0.441 170 K N -0.117 120.103 120.400 -0.299 0.000 2.001 170 K HA -0.194 4.126 4.320 0.000 0.000 0.214 170 K C 1.893 178.108 176.600 -0.642 0.000 1.050 170 K CA 2.321 58.282 56.287 -0.543 0.000 0.934 170 K CB -0.371 31.653 32.500 -0.794 0.000 0.718 170 K HN 0.311 nan 8.250 nan 0.000 0.443 171 W N 0.875 121.927 121.300 -0.415 0.000 2.402 171 W HA -0.120 4.540 4.660 0.000 0.000 0.286 171 W C 2.674 179.067 176.519 -0.211 0.000 1.221 171 W CA 1.033 58.136 57.345 -0.403 0.000 1.257 171 W CB -0.292 28.811 29.460 -0.595 0.000 1.120 171 W HN 0.293 nan 8.180 nan 0.000 0.551 172 S N -0.281 115.424 115.700 0.010 0.000 2.406 172 S HA -0.177 4.293 4.470 0.000 0.000 0.228 172 S C 1.815 176.407 174.600 -0.014 0.000 1.020 172 S CA 1.256 59.466 58.200 0.016 0.000 0.965 172 S CB -1.042 62.159 63.200 0.001 0.000 0.798 172 S HN 0.199 nan 8.310 nan 0.000 0.488 173 S N 1.121 116.777 115.700 -0.073 0.000 2.561 173 S HA 0.166 4.636 4.470 0.000 0.000 0.225 173 S C 1.465 176.016 174.600 -0.081 0.000 0.977 173 S CA -0.193 57.960 58.200 -0.078 0.000 0.926 173 S CB -0.380 62.751 63.200 -0.115 0.000 0.769 173 S HN 0.557 nan 8.310 nan 0.000 0.533 174 R N 0.478 120.930 120.500 -0.079 0.000 2.466 174 R HA 0.326 4.666 4.340 0.000 0.000 0.279 174 R C 1.235 177.555 176.300 0.034 0.000 0.976 174 R CA 0.352 56.420 56.100 -0.053 0.000 1.081 174 R CB 0.094 30.332 30.300 -0.104 0.000 1.215 174 R HN 0.538 nan 8.270 nan 0.000 0.546 175 G N 0.928 109.753 108.800 0.042 0.000 2.143 175 G HA2 -0.242 3.718 3.960 0.000 0.000 0.249 175 G HA3 -0.242 3.718 3.960 0.000 0.000 0.249 175 G C -0.372 174.589 174.900 0.102 0.000 0.981 175 G CA -0.362 44.780 45.100 0.070 0.000 0.665 175 G HN 0.319 nan 8.290 nan 0.000 0.528 176 N N 0.183 118.955 118.700 0.120 0.000 2.430 176 N HA 0.560 5.300 4.740 0.000 0.000 0.292 176 N C 1.441 177.009 175.510 0.097 0.000 1.051 176 N CA 0.043 53.175 53.050 0.137 0.000 0.917 176 N CB 1.335 39.940 38.487 0.196 0.000 1.164 176 N HN 0.468 nan 8.380 nan 0.000 0.484 177 I N -2.046 118.572 120.570 0.079 0.000 4.018 177 I HA 0.521 4.691 4.170 0.000 0.000 0.337 177 I C 0.328 176.443 176.117 -0.003 0.000 1.327 177 I CA -0.186 61.124 61.300 0.017 0.000 1.100 177 I CB 0.389 38.400 38.000 0.018 0.000 1.025 177 I HN 0.286 nan 8.210 nan 0.000 0.396 178 A N 0.517 123.366 122.820 0.047 0.000 2.586 178 A HA 0.752 5.072 4.320 0.000 0.000 0.290 178 A C -1.575 176.048 177.584 0.065 0.000 1.086 178 A CA -0.470 51.593 52.037 0.043 0.000 0.665 178 A CB 1.953 20.971 19.000 0.030 0.000 1.279 178 A HN 0.079 nan 8.150 nan 0.000 0.423 179 V N 0.763 120.710 119.914 0.054 0.000 2.709 179 V HA 0.844 4.964 4.120 0.000 0.000 0.308 179 V C -0.707 175.357 176.094 -0.049 0.000 1.062 179 V CA 0.211 62.522 62.300 0.019 0.000 0.901 179 V CB 1.667 33.594 31.823 0.173 0.000 1.003 179 V HN 1.486 nan 8.190 nan 0.000 0.425 180 E N 5.481 125.597 120.200 -0.140 0.000 2.233 180 E HA 0.556 4.906 4.350 0.000 0.000 0.223 180 E C -0.413 176.067 176.600 -0.200 0.000 1.048 180 E CA -0.590 55.742 56.400 -0.113 0.000 0.883 180 E CB 1.300 30.957 29.700 -0.071 0.000 1.925 180 E HN 0.415 nan 8.360 nan 0.000 0.460 181 M N -0.871 118.639 119.600 -0.150 0.000 2.231 181 M HA 0.333 4.813 4.480 0.000 0.000 0.347 181 M C 0.089 176.281 176.300 -0.180 0.000 0.901 181 M CA 0.190 55.386 55.300 -0.173 0.000 1.064 181 M CB 0.802 33.351 32.600 -0.084 0.000 1.861 181 M HN 0.430 nan 8.290 nan 0.000 0.638 182 E N -0.402 119.673 120.200 -0.207 0.000 2.485 182 E HA 0.133 4.483 4.350 0.000 0.000 0.213 182 E C 1.541 177.929 176.600 -0.353 0.000 0.923 182 E CA 0.203 56.435 56.400 -0.281 0.000 1.054 182 E CB 0.108 29.574 29.700 -0.390 0.000 1.077 182 E HN 0.320 nan 8.360 nan 0.000 0.509 183 C N 1.151 120.215 119.300 -0.392 0.000 2.413 183 C HA -0.142 4.318 4.460 0.000 0.000 0.276 183 C C 2.801 177.338 174.990 -0.755 0.000 1.236 183 C CA 1.331 59.919 59.018 -0.717 0.000 1.735 183 C CB -0.921 26.430 27.740 -0.648 0.000 2.031 183 C HN 0.582 nan 8.230 nan 0.000 0.474 184 A N 0.117 122.733 122.820 -0.339 0.000 1.892 184 A HA -0.237 4.083 4.320 0.000 0.000 0.218 184 A C 2.176 179.722 177.584 -0.062 0.000 1.188 184 A CA 2.757 54.716 52.037 -0.130 0.000 0.631 184 A CB -1.198 17.764 19.000 -0.064 0.000 0.822 184 A HN 0.602 nan 8.150 nan 0.000 0.447 185 T N -0.028 114.451 114.554 -0.126 0.000 2.708 185 T HA -0.136 4.214 4.350 0.000 0.000 0.266 185 T C 1.863 176.423 174.700 -0.234 0.000 1.037 185 T CA 1.490 63.434 62.100 -0.260 0.000 1.146 185 T CB -0.462 68.211 68.868 -0.325 0.000 0.865 185 T HN 0.366 nan 8.240 nan 0.000 0.435 186 L N 0.790 121.847 121.223 -0.276 0.000 1.990 186 L HA -0.059 4.281 4.340 0.000 0.000 0.213 186 L C 2.102 179.007 176.870 0.059 0.000 1.072 186 L CA 1.832 56.563 54.840 -0.181 0.000 0.755 186 L CB -0.978 40.915 42.059 -0.277 0.000 0.889 186 L HN 0.345 nan 8.230 nan 0.000 0.432 187 F N -0.891 119.057 119.950 -0.005 0.000 2.075 187 F HA -0.252 4.275 4.527 0.000 0.000 0.297 187 F C 2.352 178.148 175.800 -0.007 0.000 1.113 187 F CA 1.226 59.240 58.000 0.024 0.000 1.218 187 F CB -0.940 38.085 39.000 0.042 0.000 0.984 187 F HN 0.108 nan 8.300 nan 0.000 0.472 188 T N 0.979 115.631 114.554 0.164 0.000 2.708 188 T HA -0.165 4.185 4.350 0.000 0.000 0.266 188 T C 2.063 176.697 174.700 -0.110 0.000 1.037 188 T CA 0.879 63.010 62.100 0.052 0.000 1.146 188 T CB -0.508 68.421 68.868 0.101 0.000 0.865 188 T HN 0.193 nan 8.240 nan 0.000 0.435 189 L N 0.810 121.901 121.223 -0.221 0.000 2.046 189 L HA -0.134 4.206 4.340 0.000 0.000 0.208 189 L C 2.664 179.274 176.870 -0.434 0.000 1.077 189 L CA 1.207 55.788 54.840 -0.431 0.000 0.747 189 L CB -0.394 41.420 42.059 -0.408 0.000 0.896 189 L HN 0.273 nan 8.230 nan 0.000 0.432 190 S N -0.508 115.126 115.700 -0.111 0.000 2.382 190 S HA -0.149 4.321 4.470 0.000 0.000 0.228 190 S C 1.866 176.381 174.600 -0.143 0.000 1.027 190 S CA 0.958 59.158 58.200 0.001 0.000 0.991 190 S CB -0.064 63.339 63.200 0.338 0.000 0.823 190 S HN 0.314 nan 8.310 nan 0.000 0.469 191 K N 1.053 121.405 120.400 -0.080 0.000 2.097 191 K HA 0.047 4.367 4.320 0.000 0.000 0.205 191 K C 2.091 178.600 176.600 -0.151 0.000 1.050 191 K CA 0.798 57.042 56.287 -0.072 0.000 0.938 191 K CB -0.803 31.688 32.500 -0.016 0.000 0.718 191 K HN 0.278 nan 8.250 nan 0.000 0.442 192 V N 1.775 121.554 119.914 -0.225 0.000 2.453 192 V HA -0.145 3.975 4.120 0.000 0.000 0.247 192 V C 2.059 177.947 176.094 -0.343 0.000 1.048 192 V CA 1.443 63.599 62.300 -0.240 0.000 1.049 192 V CB -0.231 31.446 31.823 -0.244 0.000 0.672 192 V HN 0.199 nan 8.190 nan 0.000 0.457 193 K N -0.251 119.778 120.400 -0.620 0.000 2.361 193 K HA 0.209 4.529 4.320 0.000 0.000 0.196 193 K C 1.572 177.793 176.600 -0.632 0.000 1.039 193 K CA 0.898 56.679 56.287 -0.844 0.000 1.001 193 K CB 0.360 31.705 32.500 -1.926 0.000 0.795 193 K HN 0.555 nan 8.250 nan 0.000 0.495 194 G N 1.164 109.715 108.800 -0.415 0.000 2.141 194 G HA2 -0.152 3.808 3.960 0.000 0.000 0.231 194 G HA3 -0.152 3.808 3.960 0.000 0.000 0.231 194 G C -0.268 174.664 174.900 0.054 0.000 0.984 194 G CA -0.243 44.775 45.100 -0.137 0.000 0.660 194 G HN 0.053 nan 8.290 nan 0.000 0.525 195 W N 0.676 122.033 121.300 0.094 0.000 2.215 195 W HA 0.631 5.291 4.660 0.000 0.000 0.342 195 W C 0.673 177.272 176.519 0.133 0.000 1.237 195 W CA -1.003 56.435 57.345 0.154 0.000 1.283 195 W CB 0.419 30.074 29.460 0.325 0.000 1.131 195 W HN -0.022 nan 8.180 nan 0.000 0.606 196 K N 1.804 122.416 120.400 0.353 0.000 2.263 196 K HA 0.466 4.786 4.320 0.000 0.000 0.272 196 K C -0.377 176.378 176.600 0.258 0.000 1.033 196 K CA -0.189 56.229 56.287 0.219 0.000 0.884 196 K CB 1.284 33.854 32.500 0.117 0.000 1.107 196 K HN 0.217 nan 8.250 nan 0.000 0.460 197 S N 0.970 116.824 115.700 0.257 0.000 2.632 197 S HA 0.872 5.342 4.470 0.000 0.000 0.289 197 S C -1.166 173.559 174.600 0.209 0.000 1.115 197 S CA -0.863 57.518 58.200 0.302 0.000 0.889 197 S CB 2.056 65.515 63.200 0.431 0.000 1.116 197 S HN 0.717 nan 8.310 nan 0.000 0.486 198 A N 0.717 123.698 122.820 0.268 0.000 2.581 198 A HA 0.917 5.237 4.320 0.000 0.000 0.290 198 A C -1.293 176.490 177.584 0.331 0.000 1.119 198 A CA -0.744 51.424 52.037 0.219 0.000 0.670 198 A CB 1.463 20.512 19.000 0.081 0.000 1.280 198 A HN 0.638 nan 8.150 nan 0.000 0.425 199 T N -0.090 114.639 114.554 0.291 0.000 3.097 199 T HA 0.574 4.924 4.350 0.000 0.000 0.332 199 T C -1.514 173.292 174.700 0.176 0.000 1.269 199 T CA -0.344 61.914 62.100 0.263 0.000 1.076 199 T CB 1.565 70.606 68.868 0.289 0.000 1.209 199 T HN 1.016 nan 8.240 nan 0.000 0.474 200 V N 3.724 123.754 119.914 0.194 0.000 2.656 200 V HA 0.670 4.790 4.120 0.000 0.000 0.307 200 V C -0.850 175.401 176.094 0.262 0.000 1.051 200 V CA -0.818 61.573 62.300 0.152 0.000 0.893 200 V CB 1.889 33.766 31.823 0.090 0.000 0.999 200 V HN 0.702 nan 8.190 nan 0.000 0.426 201 L N 3.886 125.227 121.223 0.198 0.000 2.354 201 L HA 0.698 5.038 4.340 0.000 0.000 0.269 201 L C -0.769 176.194 176.870 0.154 0.000 1.005 201 L CA -1.002 53.912 54.840 0.123 0.000 0.819 201 L CB 2.313 44.417 42.059 0.074 0.000 1.311 201 L HN 0.320 nan 8.230 nan 0.000 0.423 202 V N 2.739 122.663 119.914 0.017 0.000 2.407 202 V HA 0.228 4.348 4.120 0.000 0.000 0.278 202 V C 0.178 176.233 176.094 -0.065 0.000 1.037 202 V CA -0.715 61.562 62.300 -0.038 0.000 0.900 202 V CB 1.762 33.527 31.823 -0.097 0.000 0.983 202 V HN 0.415 nan 8.190 nan 0.000 0.459 203 V N 5.283 125.150 119.914 -0.078 0.000 2.415 203 V HA 0.100 4.220 4.120 0.000 0.000 0.267 203 V C 1.281 177.341 176.094 -0.058 0.000 1.042 203 V CA 0.814 63.083 62.300 -0.051 0.000 1.000 203 V CB 0.860 32.659 31.823 -0.040 0.000 1.015 203 V HN 1.116 nan 8.190 nan 0.000 0.478 204 S N 1.957 117.633 115.700 -0.041 0.000 2.511 204 S HA 0.200 4.670 4.470 0.000 0.000 0.214 204 S C 0.165 174.752 174.600 -0.021 0.000 0.997 204 S CA 0.017 58.198 58.200 -0.032 0.000 0.908 204 S CB 0.235 63.419 63.200 -0.027 0.000 0.803 204 S HN 0.764 nan 8.310 nan 0.000 0.504 205 D N 0.237 120.623 120.400 -0.023 0.000 2.623 205 D HA 0.366 5.006 4.640 0.000 0.000 0.241 205 D C -2.075 174.206 176.300 -0.032 0.000 1.241 205 D CA -0.432 53.555 54.000 -0.021 0.000 0.788 205 D CB 1.438 42.230 40.800 -0.014 0.000 1.413 205 D HN 0.009 nan 8.370 nan 0.000 0.429 206 N N 3.123 121.802 118.700 -0.034 0.000 2.448 206 N HA 0.254 4.994 4.740 0.000 0.000 0.279 206 N C 0.212 175.702 175.510 -0.033 0.000 1.025 206 N CA -0.365 52.658 53.050 -0.045 0.000 0.898 206 N CB 1.457 39.910 38.487 -0.057 0.000 1.303 206 N HN 0.505 nan 8.380 nan 0.000 0.495 207 L N 2.010 123.220 121.223 -0.022 0.000 2.395 207 L HA 0.120 4.460 4.340 0.000 0.000 0.218 207 L C 1.962 178.836 176.870 0.006 0.000 1.130 207 L CA 0.650 55.489 54.840 -0.003 0.000 0.826 207 L CB -0.022 42.063 42.059 0.043 0.000 0.941 207 L HN 0.535 nan 8.230 nan 0.000 0.451 208 A N -1.138 121.673 122.820 -0.015 0.000 2.147 208 A HA 0.109 4.429 4.320 0.000 0.000 0.211 208 A C 1.120 178.691 177.584 -0.021 0.000 1.160 208 A CA 0.533 52.558 52.037 -0.019 0.000 0.781 208 A CB 0.181 19.151 19.000 -0.050 0.000 0.842 208 A HN 0.038 nan 8.150 nan 0.000 0.475 218 E N 1.341 121.554 120.200 0.021 0.000 2.107 218 E HA -0.098 4.252 4.350 0.000 0.000 0.191 218 E C 1.932 178.548 176.600 0.027 0.000 0.982 218 E CA 1.109 57.525 56.400 0.026 0.000 0.809 218 E CB 0.187 29.899 29.700 0.020 0.000 0.756 218 E HN 0.267 nan 8.360 nan 0.000 0.459 219 L N 1.641 122.874 121.223 0.017 0.000 2.093 219 L HA -0.106 4.234 4.340 0.000 0.000 0.208 219 L C 1.841 178.731 176.870 0.033 0.000 1.085 219 L CA 1.690 56.537 54.840 0.013 0.000 0.755 219 L CB -0.293 41.766 42.059 0.000 0.000 0.904 219 L HN 0.103 nan 8.230 nan 0.000 0.435 220 E N -0.204 120.016 120.200 0.034 0.000 2.023 220 E HA -0.323 4.027 4.350 0.000 0.000 0.196 220 E C 2.123 178.765 176.600 0.069 0.000 1.003 220 E CA 1.741 58.167 56.400 0.044 0.000 0.809 220 E CB -0.313 29.406 29.700 0.032 0.000 0.755 220 E HN 0.452 nan 8.360 nan 0.000 0.449 221 K N 0.838 121.277 120.400 0.066 0.000 2.103 221 K HA -0.182 4.139 4.320 0.000 0.000 0.207 221 K C 2.374 179.054 176.600 0.132 0.000 1.048 221 K CA 1.469 57.806 56.287 0.083 0.000 0.930 221 K CB -0.138 32.403 32.500 0.068 0.000 0.716 221 K HN -0.023 nan 8.250 nan 0.000 0.444 222 S N -0.028 115.751 115.700 0.133 0.000 2.356 222 S HA -0.116 4.354 4.470 0.000 0.000 0.223 222 S C 1.905 176.707 174.600 0.335 0.000 1.032 222 S CA 1.429 59.751 58.200 0.203 0.000 1.005 222 S CB -0.243 62.983 63.200 0.043 0.000 0.867 222 S HN 0.234 nan 8.310 nan 0.000 0.449 223 V N 2.420 122.477 119.914 0.238 0.000 2.287 223 V HA -0.186 3.934 4.120 0.000 0.000 0.248 223 V C 2.661 178.970 176.094 0.357 0.000 1.053 223 V CA 1.904 64.391 62.300 0.312 0.000 1.027 223 V CB -0.568 31.347 31.823 0.152 0.000 0.646 223 V HN 0.503 nan 8.190 nan 0.000 0.447 224 M N -0.493 119.230 119.600 0.204 0.000 2.086 224 M HA -0.145 4.335 4.480 0.000 0.000 0.261 224 M C 2.064 178.415 176.300 0.085 0.000 1.067 224 M CA 1.690 57.066 55.300 0.127 0.000 1.116 224 M CB -1.386 31.261 32.600 0.078 0.000 1.348 224 M HN 0.378 nan 8.290 nan 0.000 0.407 225 D N 0.042 120.510 120.400 0.114 0.000 2.123 225 D HA -0.113 4.527 4.640 0.000 0.000 0.196 225 D C 1.995 178.227 176.300 -0.113 0.000 0.992 225 D CA 1.755 55.773 54.000 0.030 0.000 0.833 225 D CB -0.566 40.300 40.800 0.109 0.000 0.954 225 D HN 0.454 nan 8.370 nan 0.000 0.455 226 G N 0.847 109.682 108.800 0.058 0.000 2.418 226 G HA2 -0.164 3.796 3.960 0.000 0.000 0.217 226 G HA3 -0.164 3.796 3.960 0.000 0.000 0.217 226 G C 1.749 176.336 174.900 -0.521 0.000 1.158 226 G CA 1.219 46.218 45.100 -0.169 0.000 0.771 226 G HN 0.394 nan 8.290 nan 0.000 0.545 227 A N 0.884 123.453 122.820 -0.419 0.000 1.940 227 A HA -0.038 4.282 4.320 0.000 0.000 0.219 227 A C 2.305 179.652 177.584 -0.395 0.000 1.176 227 A CA 2.003 53.726 52.037 -0.523 0.000 0.631 227 A CB -0.332 18.579 19.000 -0.149 0.000 0.814 227 A HN 0.408 nan 8.150 nan 0.000 0.446 228 K N -0.330 119.901 120.400 -0.282 0.000 2.057 228 K HA -0.006 4.314 4.320 0.000 0.000 0.206 228 K C 2.312 178.724 176.600 -0.314 0.000 1.050 228 K CA 1.041 57.200 56.287 -0.214 0.000 0.935 228 K CB -0.318 32.120 32.500 -0.102 0.000 0.715 228 K HN 0.431 nan 8.250 nan 0.000 0.439 229 A N 1.119 123.638 122.820 -0.501 0.000 1.902 229 A HA -0.122 4.198 4.320 0.000 0.000 0.217 229 A C 2.384 179.715 177.584 -0.421 0.000 1.181 229 A CA 1.386 53.036 52.037 -0.646 0.000 0.623 229 A CB -0.652 17.424 19.000 -1.539 0.000 0.818 229 A HN 0.066 nan 8.150 nan 0.000 0.443 230 V N 0.095 119.774 119.914 -0.392 0.000 2.343 230 V HA -0.244 3.876 4.120 0.000 0.000 0.247 230 V C 2.548 178.477 176.094 -0.276 0.000 1.051 230 V CA 1.916 64.072 62.300 -0.240 0.000 1.036 230 V CB -0.748 30.890 31.823 -0.308 0.000 0.654 230 V HN 0.572 nan 8.190 nan 0.000 0.451 231 L N -0.238 120.729 121.223 -0.427 0.000 2.131 231 L HA -0.182 4.158 4.340 0.000 0.000 0.210 231 L C 2.362 178.964 176.870 -0.446 0.000 1.092 231 L CA 1.408 55.862 54.840 -0.643 0.000 0.759 231 L CB -0.745 40.515 42.059 -1.332 0.000 0.903 231 L HN 0.352 nan 8.230 nan 0.000 0.435 232 D N -0.490 119.766 120.400 -0.240 0.000 2.097 232 D HA -0.149 4.491 4.640 0.000 0.000 0.195 232 D C 2.182 178.450 176.300 -0.053 0.000 0.989 232 D CA 1.774 55.759 54.000 -0.026 0.000 0.827 232 D CB -0.292 40.482 40.800 -0.043 0.000 0.966 232 D HN 0.252 nan 8.370 nan 0.000 0.456 233 T N 1.408 115.907 114.554 -0.092 0.000 2.674 233 T HA -0.095 4.256 4.350 0.000 0.000 0.265 233 T C 2.217 176.884 174.700 -0.056 0.000 1.039 233 T CA 0.521 62.586 62.100 -0.059 0.000 1.150 233 T CB -0.412 68.431 68.868 -0.042 0.000 0.864 233 T HN 0.118 nan 8.240 nan 0.000 0.427 234 L N 1.264 122.435 121.223 -0.086 0.000 2.187 234 L HA -0.090 4.250 4.340 0.000 0.000 0.213 234 L C 2.378 179.217 176.870 -0.052 0.000 1.100 234 L CA 1.442 56.234 54.840 -0.079 0.000 0.765 234 L CB -0.651 41.337 42.059 -0.117 0.000 0.904 234 L HN 0.471 nan 8.230 nan 0.000 0.437 235 T N -4.622 109.915 114.554 -0.030 0.000 3.176 235 T HA 0.164 4.514 4.350 0.000 0.000 0.263 235 T C 0.630 175.342 174.700 0.021 0.000 1.021 235 T CA -0.054 62.059 62.100 0.022 0.000 0.905 235 T CB -0.016 68.923 68.868 0.118 0.000 1.057 235 T HN 0.244 nan 8.240 nan 0.000 0.558 236 S N 0.000 115.700 115.700 0.000 0.000 2.498 236 S HA 0.000 4.470 4.470 0.000 0.000 0.327 236 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 236 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 236 S HN 0.000 nan 8.310 nan 0.000 0.517