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 2azn_1_A DATA FIRST_RESID 6 DATA SEQUENCE EKKPYIISNV GXTLDGKLAT INNDSRISCE EDLIRVHKIR ANVDGIXVGI DATA SEQUENCE GTVLKDDPRL TVHKIKSDRN PVRIVVDSKL RVPLNARVLN KDAKTIIATT DATA SEQUENCE EDTNEEKEKK IKILEDXGVE VVKCGRGKVD LKKLXDILYD KGIKSILLEG DATA SEQUENCE GGTLNWGXFK EGLVDEVSVY IAPKIFGGKE APTYVDGEGF KTVDECVKLE DATA SEQUENCE LKNFYRLGEG IVLEFKVKK 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.308 176.600 -0.487 0.000 1.382 6 E CA 0.000 56.278 56.400 -0.203 0.000 0.976 6 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 7 K N 0.210 120.177 120.400 -0.722 0.000 2.960 7 K HA 0.197 4.517 4.320 -0.000 0.000 0.286 7 K C -1.404 174.997 176.600 -0.332 0.000 2.705 7 K CA 0.331 56.336 56.287 -0.469 0.000 1.481 7 K CB 0.800 32.999 32.500 -0.502 0.000 2.944 7 K HN 0.631 nan 8.250 nan 0.000 0.340 8 K N 0.935 121.126 120.400 -0.349 0.000 2.842 8 K HA 0.268 4.588 4.320 -0.000 0.000 0.291 8 K C -3.276 173.419 176.600 0.158 0.000 1.089 8 K CA -1.007 55.266 56.287 -0.023 0.000 0.883 8 K CB 1.705 34.184 32.500 -0.034 0.000 1.423 8 K HN -0.045 nan 8.250 nan 0.000 0.368 9 P HA 0.120 nan 4.420 nan 0.000 0.276 9 P C -1.409 175.992 177.300 0.168 0.000 1.252 9 P CA -0.353 62.889 63.100 0.237 0.000 0.802 9 P CB 0.185 31.979 31.700 0.156 0.000 1.035 10 Y N 1.347 121.691 120.300 0.073 0.000 2.359 10 Y HA 0.382 4.932 4.550 -0.000 0.000 0.334 10 Y C -0.259 175.657 175.900 0.027 0.000 1.058 10 Y CA 0.120 58.246 58.100 0.045 0.000 1.244 10 Y CB 0.100 38.587 38.460 0.046 0.000 1.187 10 Y HN 0.146 nan 8.280 nan 0.000 0.510 11 I N 8.184 128.501 120.570 -0.422 0.000 2.389 11 I HA 0.321 4.491 4.170 -0.000 0.000 0.288 11 I C -0.834 175.085 176.117 -0.330 0.000 0.999 11 I CA -0.599 60.535 61.300 -0.278 0.000 1.129 11 I CB 1.469 39.343 38.000 -0.210 0.000 1.288 11 I HN 0.490 nan 8.210 nan 0.000 0.444 12 I N 4.898 125.392 120.570 -0.126 0.000 2.354 12 I HA 0.251 4.421 4.170 -0.000 0.000 0.292 12 I C 0.191 176.305 176.117 -0.006 0.000 0.989 12 I CA -0.359 60.921 61.300 -0.033 0.000 1.188 12 I CB 1.821 39.870 38.000 0.082 0.000 1.342 12 I HN 0.478 nan 8.210 nan 0.000 0.457 13 S N 7.199 122.917 115.700 0.030 0.000 2.429 13 S HA 0.338 4.808 4.470 -0.000 0.000 0.302 13 S C -0.632 174.055 174.600 0.146 0.000 1.115 13 S CA -0.602 57.650 58.200 0.087 0.000 1.095 13 S CB 0.497 63.776 63.200 0.133 0.000 0.987 13 S HN 0.726 nan 8.310 nan 0.000 0.474 14 N N 3.687 122.453 118.700 0.109 0.000 2.240 14 N HA 0.693 5.433 4.740 -0.000 0.000 0.302 14 N C -1.799 173.736 175.510 0.042 0.000 1.106 14 N CA -0.453 52.639 53.050 0.070 0.000 0.778 14 N CB 2.104 40.625 38.487 0.056 0.000 1.431 14 N HN 0.498 nan 8.380 nan 0.000 0.479 15 V N 0.528 120.422 119.914 -0.034 0.000 3.264 15 V HA 0.750 4.870 4.120 -0.000 0.000 0.294 15 V C -0.341 175.735 176.094 -0.029 0.000 1.429 15 V CA -0.411 61.857 62.300 -0.053 0.000 1.053 15 V CB 1.874 33.581 31.823 -0.193 0.000 1.128 15 V HN 0.847 nan 8.190 nan 0.000 0.452 19 L N 1.223 122.316 121.223 -0.218 0.000 2.187 19 L HA 0.094 4.434 4.340 -0.000 0.000 0.213 19 L C 1.577 178.380 176.870 -0.112 0.000 1.100 19 L CA 2.530 57.280 54.840 -0.150 0.000 0.765 19 L CB -0.769 41.219 42.059 -0.119 0.000 0.904 19 L HN 0.856 nan 8.230 nan 0.000 0.437 20 D N -1.667 118.665 120.400 -0.114 0.000 2.434 20 D HA 0.135 4.775 4.640 -0.000 0.000 0.232 20 D C 1.405 177.675 176.300 -0.050 0.000 1.166 20 D CA 0.488 54.450 54.000 -0.064 0.000 0.830 20 D CB -0.571 40.208 40.800 -0.035 0.000 0.960 20 D HN 0.342 nan 8.370 nan 0.000 0.497 21 G N 0.824 109.585 108.800 -0.066 0.000 2.168 21 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.257 21 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.257 21 G C 0.148 175.051 174.900 0.005 0.000 0.997 21 G CA 0.094 45.182 45.100 -0.019 0.000 0.708 21 G HN 0.326 nan 8.290 nan 0.000 0.520 22 K N -0.123 120.250 120.400 -0.045 0.000 2.144 22 K HA 0.537 4.857 4.320 -0.000 0.000 0.270 22 K C 1.399 178.014 176.600 0.025 0.000 1.005 22 K CA -0.759 55.544 56.287 0.026 0.000 0.932 22 K CB 1.225 33.785 32.500 0.101 0.000 1.021 22 K HN 0.159 nan 8.250 nan 0.000 0.462 23 L N 0.448 121.741 121.223 0.118 0.000 2.585 23 L HA 0.248 4.588 4.340 -0.000 0.000 0.226 23 L C 0.529 177.523 176.870 0.207 0.000 1.113 23 L CA -0.018 54.901 54.840 0.132 0.000 0.876 23 L CB 0.208 42.350 42.059 0.139 0.000 1.072 23 L HN 0.695 nan 8.230 nan 0.000 0.468 24 A N -0.593 122.410 122.820 0.306 0.000 2.522 24 A HA 0.485 4.805 4.320 -0.000 0.000 0.291 24 A C -0.177 177.604 177.584 0.328 0.000 1.039 24 A CA -0.246 52.000 52.037 0.349 0.000 0.643 24 A CB 0.448 19.548 19.000 0.168 0.000 1.310 24 A HN 0.034 nan 8.150 nan 0.000 0.436 25 T N -1.013 113.539 114.554 -0.003 0.000 2.732 25 T HA 0.471 4.821 4.350 -0.000 0.000 0.287 25 T C 1.509 176.187 174.700 -0.036 0.000 0.993 25 T CA 0.174 62.169 62.100 -0.175 0.000 0.966 25 T CB -0.008 68.578 68.868 -0.470 0.000 1.047 25 T HN 1.526 nan 8.240 nan 0.000 0.527 26 I N -1.561 118.985 120.570 -0.040 0.000 2.916 26 I HA 0.071 4.241 4.170 -0.000 0.000 0.267 26 I C 1.266 177.368 176.117 -0.025 0.000 1.263 26 I CA 1.002 62.294 61.300 -0.013 0.000 1.471 26 I CB -0.759 37.233 38.000 -0.012 0.000 1.089 26 I HN 0.551 nan 8.210 nan 0.000 0.468 27 N N 1.783 120.453 118.700 -0.052 0.000 2.273 27 N HA 0.037 4.777 4.740 -0.000 0.000 0.231 27 N C 0.018 175.507 175.510 -0.036 0.000 1.134 27 N CA -0.130 52.894 53.050 -0.043 0.000 0.856 27 N CB 0.108 38.560 38.487 -0.057 0.000 1.068 27 N HN 0.285 nan 8.380 nan 0.000 0.510 28 N N 1.640 120.328 118.700 -0.020 0.000 2.714 28 N HA -0.215 4.525 4.740 -0.000 0.000 0.250 28 N C -1.192 174.318 175.510 -0.001 0.000 1.117 28 N CA 0.617 53.669 53.050 0.004 0.000 0.719 28 N CB -1.028 37.467 38.487 0.013 0.000 1.081 28 N HN 0.351 nan 8.380 nan 0.000 0.557 29 D N -0.143 120.227 120.400 -0.049 0.000 2.339 29 D HA 0.303 4.943 4.640 -0.000 0.000 0.241 29 D C 0.263 176.571 176.300 0.013 0.000 1.183 29 D CA 0.195 54.165 54.000 -0.051 0.000 0.859 29 D CB 0.393 41.113 40.800 -0.132 0.000 1.067 29 D HN 0.310 nan 8.370 nan 0.000 0.484 30 S N 3.184 118.936 115.700 0.086 0.000 2.624 30 S HA 0.240 4.710 4.470 -0.000 0.000 0.246 30 S C 0.511 175.218 174.600 0.178 0.000 1.072 30 S CA -0.793 57.513 58.200 0.176 0.000 1.045 30 S CB -0.078 63.210 63.200 0.147 0.000 0.851 30 S HN 0.358 nan 8.310 nan 0.000 0.480 31 R N 1.200 121.799 120.500 0.165 0.000 3.247 31 R HA 0.391 4.731 4.340 -0.000 0.000 0.212 31 R C 0.324 176.746 176.300 0.205 0.000 1.604 31 R CA -0.025 56.163 56.100 0.147 0.000 1.279 31 R CB -0.321 30.042 30.300 0.105 0.000 1.277 31 R HN 0.538 nan 8.270 nan 0.000 0.669 32 I N -0.715 119.971 120.570 0.195 0.000 2.900 32 I HA -0.027 4.143 4.170 -0.000 0.000 0.251 32 I C 0.527 176.757 176.117 0.189 0.000 1.102 32 I CA 0.329 61.739 61.300 0.184 0.000 1.457 32 I CB 0.092 38.174 38.000 0.137 0.000 1.285 32 I HN 0.181 nan 8.210 nan 0.000 0.459 33 S N 1.877 117.664 115.700 0.145 0.000 2.562 33 S HA 0.119 4.589 4.470 -0.000 0.000 0.281 33 S C 0.202 174.792 174.600 -0.016 0.000 1.333 33 S CA -0.802 57.415 58.200 0.029 0.000 1.052 33 S CB 0.645 63.809 63.200 -0.061 0.000 0.884 33 S HN 0.457 nan 8.310 nan 0.000 0.506 34 C N 2.260 121.497 119.300 -0.106 0.000 2.590 34 C HA 0.510 4.970 4.460 -0.000 0.000 0.354 34 C C 2.055 176.993 174.990 -0.086 0.000 1.622 34 C CA -0.571 58.416 59.018 -0.050 0.000 2.050 34 C CB -0.280 27.448 27.740 -0.020 0.000 1.960 34 C HN 0.900 nan 8.230 nan 0.000 0.550 35 E N 0.468 120.638 120.200 -0.049 0.000 2.047 35 E HA -0.094 4.256 4.350 -0.000 0.000 0.191 35 E C 1.901 178.460 176.600 -0.068 0.000 0.987 35 E CA 1.796 58.168 56.400 -0.047 0.000 0.799 35 E CB -0.354 29.331 29.700 -0.025 0.000 0.752 35 E HN 0.751 nan 8.360 nan 0.000 0.449 36 E N 0.409 120.568 120.200 -0.069 0.000 2.097 36 E HA -0.197 4.153 4.350 -0.000 0.000 0.196 36 E C 1.740 178.279 176.600 -0.103 0.000 1.000 36 E CA 1.569 57.933 56.400 -0.061 0.000 0.804 36 E CB -0.302 29.381 29.700 -0.028 0.000 0.740 36 E HN 0.327 nan 8.360 nan 0.000 0.454 37 D N -0.258 120.001 120.400 -0.235 0.000 2.144 37 D HA -0.093 4.547 4.640 -0.000 0.000 0.200 37 D C 1.697 177.913 176.300 -0.141 0.000 0.978 37 D CA 0.751 54.562 54.000 -0.314 0.000 0.833 37 D CB 0.004 40.320 40.800 -0.806 0.000 0.961 37 D HN 0.106 nan 8.370 nan 0.000 0.470 38 L N -0.215 120.951 121.223 -0.095 0.000 2.083 38 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 38 L C 2.211 179.115 176.870 0.057 0.000 1.083 38 L CA 0.379 55.226 54.840 0.012 0.000 0.752 38 L CB -0.342 41.714 42.059 -0.005 0.000 0.899 38 L HN 0.126 nan 8.230 nan 0.000 0.433 39 I N -0.180 120.382 120.570 -0.014 0.000 2.179 39 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 39 I C 2.776 178.916 176.117 0.039 0.000 1.088 39 I CA 1.356 62.653 61.300 -0.005 0.000 1.357 39 I CB -0.569 37.416 38.000 -0.024 0.000 1.051 39 I HN 0.160 nan 8.210 nan 0.000 0.409 40 R N 0.349 120.863 120.500 0.023 0.000 2.091 40 R HA -0.166 4.174 4.340 -0.000 0.000 0.238 40 R C 2.223 178.549 176.300 0.043 0.000 1.136 40 R CA 1.851 57.975 56.100 0.040 0.000 0.959 40 R CB -0.304 30.027 30.300 0.052 0.000 0.856 40 R HN 0.218 nan 8.270 nan 0.000 0.437 41 V N 0.541 120.476 119.914 0.035 0.000 2.343 41 V HA -0.248 3.872 4.120 -0.000 0.000 0.247 41 V C 2.255 178.320 176.094 -0.049 0.000 1.051 41 V CA 1.902 64.202 62.300 0.000 0.000 1.036 41 V CB -0.756 31.060 31.823 -0.011 0.000 0.654 41 V HN 0.480 nan 8.190 nan 0.000 0.451 42 H N 0.207 119.237 119.070 -0.068 0.000 2.457 42 H HA -0.074 4.482 4.556 0.000 0.000 0.294 42 H C 2.343 177.642 175.328 -0.048 0.000 1.064 42 H CA 1.289 57.286 56.048 -0.086 0.000 1.330 42 H CB 0.172 29.849 29.762 -0.141 0.000 1.395 42 H HN 0.461 nan 8.280 nan 0.000 0.541 43 K N 0.452 120.892 120.400 0.066 0.000 2.097 43 K HA -0.062 4.258 4.320 -0.000 0.000 0.205 43 K C 2.209 178.820 176.600 0.019 0.000 1.050 43 K CA 0.789 57.098 56.287 0.037 0.000 0.938 43 K CB 0.138 32.657 32.500 0.032 0.000 0.718 43 K HN 0.228 nan 8.250 nan 0.000 0.442 44 I N 0.791 121.369 120.570 0.013 0.000 2.252 44 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 44 I C 2.357 178.469 176.117 -0.008 0.000 1.102 44 I CA 1.132 62.440 61.300 0.013 0.000 1.385 44 I CB -0.235 37.778 38.000 0.021 0.000 1.064 44 I HN 0.123 nan 8.210 nan 0.000 0.414 45 R N 0.893 121.362 120.500 -0.052 0.000 2.105 45 R HA -0.131 4.209 4.340 -0.000 0.000 0.239 45 R C 2.334 178.615 176.300 -0.032 0.000 1.135 45 R CA 1.478 57.534 56.100 -0.073 0.000 0.967 45 R CB -0.436 29.754 30.300 -0.183 0.000 0.861 45 R HN 0.355 nan 8.270 nan 0.000 0.442 46 A N 0.915 123.727 122.820 -0.014 0.000 2.121 46 A HA -0.064 4.256 4.320 -0.000 0.000 0.218 46 A C 1.324 178.910 177.584 0.005 0.000 1.154 46 A CA 0.980 53.019 52.037 0.004 0.000 0.679 46 A CB -0.061 18.949 19.000 0.016 0.000 0.795 46 A HN 0.249 nan 8.150 nan 0.000 0.458 47 N N -0.247 118.457 118.700 0.006 0.000 2.203 47 N HA 0.142 4.882 4.740 -0.000 0.000 0.207 47 N C -0.023 175.495 175.510 0.014 0.000 1.130 47 N CA 0.684 53.739 53.050 0.009 0.000 0.861 47 N CB 1.136 39.630 38.487 0.012 0.000 1.005 47 N HN 0.427 nan 8.380 nan 0.000 0.507 48 V N -2.358 117.565 119.914 0.014 0.000 3.019 48 V HA 0.484 4.604 4.120 -0.000 0.000 0.317 48 V C 0.621 176.721 176.094 0.010 0.000 1.094 48 V CA -0.679 61.635 62.300 0.023 0.000 1.000 48 V CB 2.015 33.857 31.823 0.031 0.000 1.060 48 V HN -0.251 nan 8.190 nan 0.000 0.443 49 D N 1.622 122.029 120.400 0.011 0.000 2.234 49 D HA 0.272 4.912 4.640 -0.000 0.000 0.205 49 D C 0.772 177.071 176.300 -0.002 0.000 0.962 49 D CA 1.853 55.851 54.000 -0.003 0.000 0.855 49 D CB 0.414 41.206 40.800 -0.014 0.000 0.951 49 D HN 0.986 nan 8.370 nan 0.000 0.500 50 G N -0.656 108.146 108.800 0.004 0.000 2.704 50 G HA2 0.630 4.590 3.960 -0.000 0.000 0.293 50 G HA3 0.630 4.590 3.960 -0.000 0.000 0.293 50 G C -0.945 173.955 174.900 0.000 0.000 1.421 50 G CA -0.611 44.489 45.100 0.001 0.000 0.870 50 G HN -0.031 nan 8.290 nan 0.000 0.492 54 G N 2.059 110.874 108.800 0.025 0.000 2.451 54 G HA2 0.504 4.464 3.960 -0.000 0.000 0.303 54 G HA3 0.504 4.464 3.960 -0.000 0.000 0.303 54 G C 0.561 175.477 174.900 0.026 0.000 1.166 54 G CA 0.095 45.210 45.100 0.024 0.000 0.884 54 G HN 1.105 nan 8.290 nan 0.000 0.514 55 I N 1.724 122.307 120.570 0.022 0.000 2.264 55 I HA -0.088 4.082 4.170 -0.000 0.000 0.248 55 I C 2.563 178.694 176.117 0.024 0.000 1.111 55 I CA 2.263 63.576 61.300 0.021 0.000 1.382 55 I CB -0.493 37.517 38.000 0.017 0.000 1.060 55 I HN 0.518 nan 8.210 nan 0.000 0.418 56 G N -0.947 107.870 108.800 0.028 0.000 2.469 56 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.219 56 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.219 56 G C 1.602 176.522 174.900 0.035 0.000 1.150 56 G CA 1.460 46.579 45.100 0.031 0.000 0.763 56 G HN 0.423 nan 8.290 nan 0.000 0.561 57 T N 0.452 115.029 114.554 0.040 0.000 2.821 57 T HA -0.049 4.301 4.350 -0.000 0.000 0.267 57 T C 2.546 177.268 174.700 0.038 0.000 1.046 57 T CA 1.001 63.127 62.100 0.044 0.000 1.139 57 T CB -0.144 68.754 68.868 0.051 0.000 0.871 57 T HN 0.066 nan 8.240 nan 0.000 0.454 58 V N 1.538 121.471 119.914 0.032 0.000 2.343 58 V HA -0.108 4.012 4.120 -0.000 0.000 0.247 58 V C 2.448 178.557 176.094 0.024 0.000 1.051 58 V CA 1.466 63.783 62.300 0.027 0.000 1.036 58 V CB -0.586 31.250 31.823 0.022 0.000 0.654 58 V HN 0.443 nan 8.190 nan 0.000 0.451 59 L N -0.653 120.584 121.223 0.023 0.000 2.083 59 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 59 L C 2.515 179.397 176.870 0.021 0.000 1.083 59 L CA 1.688 56.539 54.840 0.019 0.000 0.752 59 L CB -0.489 41.581 42.059 0.018 0.000 0.899 59 L HN 0.292 nan 8.230 nan 0.000 0.433 60 K N -0.798 119.617 120.400 0.025 0.000 2.211 60 K HA -0.043 4.277 4.320 -0.000 0.000 0.201 60 K C 0.889 177.507 176.600 0.029 0.000 1.052 60 K CA 0.837 57.140 56.287 0.027 0.000 0.973 60 K CB 0.199 32.718 32.500 0.032 0.000 0.766 60 K HN 0.202 nan 8.250 nan 0.000 0.466 61 D N -0.116 120.304 120.400 0.034 0.000 2.479 61 D HA -0.049 4.591 4.640 -0.000 0.000 0.216 61 D C -0.491 175.828 176.300 0.032 0.000 1.110 61 D CA 0.204 54.226 54.000 0.037 0.000 0.841 61 D CB 0.241 41.070 40.800 0.049 0.000 1.040 61 D HN -0.012 nan 8.370 nan 0.000 0.505 62 D N 1.180 121.596 120.400 0.028 0.000 2.735 62 D HA -0.123 4.517 4.640 -0.000 0.000 0.235 62 D C -2.346 173.970 176.300 0.026 0.000 1.175 62 D CA 0.197 54.210 54.000 0.023 0.000 0.683 62 D CB -0.159 40.650 40.800 0.016 0.000 1.008 62 D HN 0.174 nan 8.370 nan 0.000 0.416 63 P HA 0.148 nan 4.420 nan 0.000 0.276 63 P C 0.507 177.833 177.300 0.044 0.000 1.252 63 P CA -0.361 62.768 63.100 0.048 0.000 0.802 63 P CB 0.859 32.595 31.700 0.059 0.000 1.035 64 R N 0.293 120.829 120.500 0.059 0.000 2.156 64 R HA 0.240 4.580 4.340 -0.000 0.000 0.207 64 R C 0.631 176.976 176.300 0.076 0.000 1.040 64 R CA -0.062 56.070 56.100 0.053 0.000 1.013 64 R CB -0.404 29.914 30.300 0.030 0.000 0.931 64 R HN 0.415 nan 8.270 nan 0.000 0.465 65 L N 2.514 123.796 121.223 0.098 0.000 3.597 65 L HA -0.218 4.122 4.340 -0.000 0.000 0.440 65 L C -0.398 176.509 176.870 0.061 0.000 1.277 65 L CA 0.687 55.563 54.840 0.060 0.000 0.852 65 L CB -2.119 39.959 42.059 0.032 0.000 1.708 65 L HN 0.391 nan 8.230 nan 0.000 0.885 66 T N -4.359 110.279 114.554 0.140 0.000 2.901 66 T HA 0.696 5.046 4.350 -0.000 0.000 0.293 66 T C -0.055 174.753 174.700 0.180 0.000 1.084 66 T CA -0.883 61.306 62.100 0.148 0.000 1.008 66 T CB 2.480 71.457 68.868 0.181 0.000 1.170 66 T HN -0.094 nan 8.240 nan 0.000 0.509 67 V N 3.645 123.641 119.914 0.136 0.000 2.405 67 V HA 0.267 4.387 4.120 -0.000 0.000 0.264 67 V C 1.118 177.363 176.094 0.251 0.000 1.048 67 V CA -0.121 62.293 62.300 0.190 0.000 0.966 67 V CB -0.582 31.305 31.823 0.107 0.000 1.015 67 V HN 1.122 nan 8.190 nan 0.000 0.477 68 H N 4.052 123.287 119.070 0.274 0.000 3.535 68 H HA 0.212 4.768 4.556 0.000 0.000 0.260 68 H C 0.486 175.728 175.328 -0.142 0.000 1.173 68 H CA -0.327 55.737 56.048 0.026 0.000 1.168 68 H CB 0.600 30.389 29.762 0.044 0.000 1.568 68 H HN 0.675 nan 8.280 nan 0.000 0.602 69 K N 1.444 121.564 120.400 -0.467 0.000 3.167 69 K HA 0.504 4.824 4.320 -0.000 0.000 0.208 69 K C -0.389 176.083 176.600 -0.214 0.000 1.159 69 K CA -0.230 55.861 56.287 -0.327 0.000 1.018 69 K CB 0.757 32.991 32.500 -0.442 0.000 0.927 69 K HN 0.276 nan 8.250 nan 0.000 0.476 70 I N -0.898 119.612 120.570 -0.100 0.000 2.793 70 I HA 0.154 4.324 4.170 -0.000 0.000 0.295 70 I C -1.647 174.470 176.117 -0.000 0.000 1.610 70 I CA -0.877 60.403 61.300 -0.034 0.000 0.986 70 I CB 1.796 39.795 38.000 -0.001 0.000 1.402 70 I HN 0.123 nan 8.210 nan 0.000 0.500 71 K N 3.997 124.399 120.400 0.003 0.000 2.466 71 K HA 0.163 4.483 4.320 -0.000 0.000 0.278 71 K C -0.445 176.167 176.600 0.020 0.000 1.048 71 K CA 0.330 56.623 56.287 0.010 0.000 1.088 71 K CB 0.097 32.601 32.500 0.006 0.000 0.884 71 K HN 0.542 nan 8.250 nan 0.000 0.478 72 S N 2.070 117.786 115.700 0.026 0.000 2.519 72 S HA 0.256 4.726 4.470 -0.000 0.000 0.309 72 S C -0.226 174.389 174.600 0.025 0.000 1.100 72 S CA -1.047 57.173 58.200 0.032 0.000 1.059 72 S CB 1.847 65.078 63.200 0.052 0.000 1.008 72 S HN 0.442 nan 8.310 nan 0.000 0.478 73 D N 2.031 122.443 120.400 0.020 0.000 2.255 73 D HA 0.159 4.799 4.640 -0.000 0.000 0.224 73 D C 0.446 176.755 176.300 0.016 0.000 0.997 73 D CA 0.834 54.843 54.000 0.014 0.000 0.906 73 D CB 0.223 41.029 40.800 0.009 0.000 1.047 73 D HN 0.520 nan 8.370 nan 0.000 0.458 74 R N 0.182 120.691 120.500 0.016 0.000 2.808 74 R HA 0.396 4.736 4.340 -0.000 0.000 0.272 74 R C -0.639 175.673 176.300 0.019 0.000 0.995 74 R CA -0.734 55.375 56.100 0.016 0.000 0.917 74 R CB 1.823 32.129 30.300 0.009 0.000 1.217 74 R HN -0.034 nan 8.270 nan 0.000 0.471 75 N N 2.301 121.013 118.700 0.021 0.000 2.487 75 N HA 0.348 5.088 4.740 -0.000 0.000 0.292 75 N C -2.230 173.288 175.510 0.012 0.000 1.108 75 N CA -1.227 51.836 53.050 0.022 0.000 0.956 75 N CB 1.175 39.681 38.487 0.033 0.000 1.176 75 N HN 0.367 nan 8.380 nan 0.000 0.484 76 P HA 0.134 nan 4.420 nan 0.000 0.274 76 P C -0.261 177.040 177.300 0.003 0.000 1.237 76 P CA -0.342 62.758 63.100 0.001 0.000 0.793 76 P CB 0.839 32.537 31.700 -0.003 0.000 0.977 77 V N 2.752 122.666 119.914 -0.000 0.000 2.673 77 V HA 0.023 4.143 4.120 -0.000 0.000 0.303 77 V C 1.121 177.216 176.094 0.002 0.000 1.046 77 V CA 0.284 62.584 62.300 0.001 0.000 1.126 77 V CB -0.555 31.266 31.823 -0.003 0.000 0.934 77 V HN 0.507 nan 8.190 nan 0.000 0.487 78 R N 4.478 124.982 120.500 0.006 0.000 2.265 78 R HA 0.680 5.020 4.340 -0.000 0.000 0.319 78 R C -0.885 175.418 176.300 0.006 0.000 1.006 78 R CA -0.231 55.873 56.100 0.007 0.000 0.880 78 R CB 1.075 31.382 30.300 0.012 0.000 1.077 78 R HN 0.607 nan 8.270 nan 0.000 0.454 79 I N 2.593 123.165 120.570 0.004 0.000 2.406 79 I HA 0.351 4.521 4.170 -0.000 0.000 0.290 79 I C -0.753 175.366 176.117 0.004 0.000 0.999 79 I CA -1.004 60.298 61.300 0.003 0.000 1.124 79 I CB 2.073 40.073 38.000 0.000 0.000 1.289 79 I HN 0.208 nan 8.210 nan 0.000 0.441 80 V N 6.784 126.702 119.914 0.006 0.000 2.409 80 V HA 0.323 4.443 4.120 -0.000 0.000 0.291 80 V C -0.041 176.057 176.094 0.006 0.000 1.020 80 V CA -0.804 61.500 62.300 0.008 0.000 0.848 80 V CB 1.894 33.724 31.823 0.010 0.000 0.990 80 V HN 0.399 nan 8.190 nan 0.000 0.430 81 V N 4.066 123.983 119.914 0.005 0.000 2.389 81 V HA 0.357 4.477 4.120 -0.000 0.000 0.264 81 V C -0.147 175.952 176.094 0.008 0.000 1.049 81 V CA 0.048 62.350 62.300 0.003 0.000 0.932 81 V CB 1.121 32.943 31.823 -0.001 0.000 1.011 81 V HN 0.935 nan 8.190 nan 0.000 0.475 82 D N 3.353 123.757 120.400 0.007 0.000 2.346 82 D HA 0.262 4.902 4.640 -0.000 0.000 0.255 82 D C 0.988 177.293 176.300 0.008 0.000 1.276 82 D CA -0.254 53.751 54.000 0.009 0.000 0.941 82 D CB 1.738 42.543 40.800 0.009 0.000 1.199 82 D HN 0.314 nan 8.370 nan 0.000 0.537 83 S N 2.374 118.079 115.700 0.009 0.000 2.372 83 S HA -0.185 4.285 4.470 -0.000 0.000 0.227 83 S C 1.337 175.941 174.600 0.007 0.000 1.044 83 S CA 1.256 59.461 58.200 0.008 0.000 1.050 83 S CB 0.117 63.323 63.200 0.010 0.000 0.901 83 S HN 0.510 nan 8.310 nan 0.000 0.447 84 K N 0.658 121.063 120.400 0.008 0.000 2.397 84 K HA 0.362 4.682 4.320 -0.000 0.000 0.202 84 K C -0.162 176.442 176.600 0.006 0.000 1.022 84 K CA -0.147 56.144 56.287 0.007 0.000 1.141 84 K CB 0.274 32.778 32.500 0.007 0.000 0.857 84 K HN 0.118 nan 8.250 nan 0.000 0.514 85 L N 1.517 122.744 121.223 0.007 0.000 3.601 85 L HA -0.298 4.042 4.340 -0.000 0.000 0.469 85 L C 0.193 177.067 176.870 0.007 0.000 1.294 85 L CA 0.334 55.178 54.840 0.007 0.000 0.829 85 L CB -0.696 41.366 42.059 0.006 0.000 1.628 85 L HN 0.344 nan 8.230 nan 0.000 0.868 86 R N -0.383 120.122 120.500 0.008 0.000 2.317 86 R HA 0.139 4.479 4.340 -0.000 0.000 0.208 86 R C 0.701 177.006 176.300 0.009 0.000 0.914 86 R CA 0.033 56.138 56.100 0.008 0.000 1.060 86 R CB 0.559 30.864 30.300 0.009 0.000 1.015 86 R HN 0.285 nan 8.270 nan 0.000 0.498 87 V N 3.642 123.562 119.914 0.009 0.000 2.475 87 V HA 0.037 4.157 4.120 -0.000 0.000 0.292 87 V C -2.201 173.898 176.094 0.008 0.000 1.003 87 V CA -1.608 60.698 62.300 0.010 0.000 1.120 87 V CB 0.488 32.317 31.823 0.010 0.000 0.937 87 V HN 0.067 nan 8.190 nan 0.000 0.476 88 P HA 0.082 nan 4.420 nan 0.000 0.264 88 P C 0.894 178.198 177.300 0.007 0.000 1.193 88 P CA 0.138 63.243 63.100 0.007 0.000 0.763 88 P CB 0.490 32.194 31.700 0.008 0.000 0.810 89 L N 2.124 123.351 121.223 0.005 0.000 2.349 89 L HA -0.180 4.160 4.340 -0.000 0.000 0.220 89 L C 1.516 178.389 176.870 0.005 0.000 1.130 89 L CA 1.296 56.139 54.840 0.005 0.000 0.791 89 L CB -0.659 41.402 42.059 0.004 0.000 0.918 89 L HN 0.521 nan 8.230 nan 0.000 0.444 90 N N -0.203 118.500 118.700 0.005 0.000 2.238 90 N HA 0.120 4.860 4.740 -0.000 0.000 0.222 90 N C 0.239 175.752 175.510 0.005 0.000 1.133 90 N CA -0.008 53.044 53.050 0.004 0.000 0.854 90 N CB 0.076 38.564 38.487 0.003 0.000 1.041 90 N HN 0.036 nan 8.380 nan 0.000 0.510 91 A N 1.073 123.897 122.820 0.006 0.000 2.462 91 A HA 0.226 4.546 4.320 -0.000 0.000 0.243 91 A C 1.266 178.854 177.584 0.008 0.000 1.076 91 A CA -0.451 51.591 52.037 0.008 0.000 0.773 91 A CB 0.474 19.480 19.000 0.010 0.000 1.010 91 A HN 0.295 nan 8.150 nan 0.000 0.493 92 R N 1.734 122.238 120.500 0.008 0.000 2.152 92 R HA -0.111 4.229 4.340 -0.000 0.000 0.232 92 R C 1.624 177.930 176.300 0.011 0.000 1.117 92 R CA 1.266 57.369 56.100 0.006 0.000 0.981 92 R CB -0.362 29.940 30.300 0.002 0.000 0.870 92 R HN 0.594 nan 8.270 nan 0.000 0.451 93 V N 1.356 121.280 119.914 0.015 0.000 3.026 93 V HA -0.121 3.999 4.120 -0.000 0.000 0.265 93 V C 1.471 177.573 176.094 0.014 0.000 1.121 93 V CA 1.400 63.711 62.300 0.018 0.000 1.142 93 V CB -0.138 31.696 31.823 0.019 0.000 0.730 93 V HN 0.284 nan 8.190 nan 0.000 0.503 94 L N 0.641 121.871 121.223 0.011 0.000 2.667 94 L HA 0.210 4.550 4.340 -0.000 0.000 0.232 94 L C 1.088 177.963 176.870 0.008 0.000 1.138 94 L CA -0.266 54.580 54.840 0.009 0.000 0.921 94 L CB -0.522 41.542 42.059 0.008 0.000 1.180 94 L HN 0.498 nan 8.230 nan 0.000 0.487 95 N N 0.556 119.261 118.700 0.009 0.000 2.285 95 N HA -0.042 4.698 4.740 -0.000 0.000 0.262 95 N C 0.419 175.934 175.510 0.009 0.000 1.299 95 N CA 0.024 53.078 53.050 0.007 0.000 0.930 95 N CB 0.375 38.865 38.487 0.005 0.000 1.157 95 N HN -0.077 nan 8.380 nan 0.000 0.532 96 K N -1.395 119.010 120.400 0.008 0.000 2.417 96 K HA 0.082 4.402 4.320 -0.000 0.000 0.196 96 K C -0.110 176.498 176.600 0.012 0.000 1.023 96 K CA -0.003 56.289 56.287 0.009 0.000 1.122 96 K CB 0.150 32.654 32.500 0.007 0.000 0.850 96 K HN 0.425 nan 8.250 nan 0.000 0.521 97 D N 1.248 121.657 120.400 0.016 0.000 2.264 97 D HA -0.059 4.581 4.640 -0.000 0.000 0.208 97 D C 0.412 176.727 176.300 0.025 0.000 0.966 97 D CA 0.682 54.696 54.000 0.023 0.000 0.864 97 D CB 0.277 41.096 40.800 0.032 0.000 0.933 97 D HN 0.276 nan 8.370 nan 0.000 0.499 98 A N -0.817 122.016 122.820 0.021 0.000 2.564 98 A HA 0.508 4.828 4.320 -0.000 0.000 0.291 98 A C -1.019 176.572 177.584 0.013 0.000 1.102 98 A CA -0.797 51.251 52.037 0.018 0.000 0.660 98 A CB 1.115 20.128 19.000 0.023 0.000 1.283 98 A HN -0.147 nan 8.150 nan 0.000 0.430 99 K N 0.263 120.668 120.400 0.009 0.000 2.237 99 K HA 0.655 4.975 4.320 -0.000 0.000 0.270 99 K C -0.607 175.997 176.600 0.007 0.000 1.015 99 K CA 0.701 56.992 56.287 0.006 0.000 0.949 99 K CB 0.745 33.246 32.500 0.003 0.000 0.976 99 K HN 0.663 nan 8.250 nan 0.000 0.472 100 T N 3.323 117.881 114.554 0.006 0.000 2.916 100 T HA 0.559 4.909 4.350 -0.000 0.000 0.298 100 T C -0.691 174.012 174.700 0.005 0.000 1.031 100 T CA -0.608 61.496 62.100 0.007 0.000 0.993 100 T CB 0.652 69.526 68.868 0.009 0.000 1.045 100 T HN 0.370 nan 8.240 nan 0.000 0.454 101 I N 3.471 124.044 120.570 0.005 0.000 2.465 101 I HA 0.463 4.633 4.170 -0.000 0.000 0.291 101 I C -0.821 175.299 176.117 0.005 0.000 1.014 101 I CA -1.019 60.283 61.300 0.004 0.000 1.093 101 I CB 1.766 39.767 38.000 0.003 0.000 1.267 101 I HN 0.363 nan 8.210 nan 0.000 0.431 102 I N 5.305 125.878 120.570 0.005 0.000 2.330 102 I HA 0.418 4.588 4.170 -0.000 0.000 0.289 102 I C 0.411 176.530 176.117 0.004 0.000 1.001 102 I CA -0.519 60.784 61.300 0.005 0.000 1.193 102 I CB 1.414 39.417 38.000 0.006 0.000 1.345 102 I HN 0.555 nan 8.210 nan 0.000 0.461 103 A N 5.056 127.878 122.820 0.004 0.000 2.269 103 A HA 0.646 4.966 4.320 -0.000 0.000 0.302 103 A C 0.213 177.799 177.584 0.003 0.000 1.266 103 A CA -0.213 51.825 52.037 0.002 0.000 0.894 103 A CB 0.726 19.726 19.000 0.000 0.000 1.147 103 A HN 0.719 nan 8.150 nan 0.000 0.537 104 T N 0.690 115.246 114.554 0.003 0.000 2.858 104 T HA 0.717 5.067 4.350 -0.000 0.000 0.285 104 T C 0.563 175.265 174.700 0.003 0.000 1.052 104 T CA 0.272 62.374 62.100 0.004 0.000 1.009 104 T CB 1.175 70.045 68.868 0.005 0.000 1.241 104 T HN 0.988 nan 8.240 nan 0.000 0.542 105 T N -0.319 114.238 114.554 0.004 0.000 2.824 105 T HA 0.428 4.778 4.350 -0.000 0.000 0.277 105 T C 0.839 175.541 174.700 0.003 0.000 0.975 105 T CA -0.440 61.662 62.100 0.003 0.000 0.966 105 T CB 0.613 69.483 68.868 0.004 0.000 1.054 105 T HN 0.661 nan 8.240 nan 0.000 0.533 106 E N 0.050 120.252 120.200 0.003 0.000 2.481 106 E HA 0.023 4.373 4.350 -0.000 0.000 0.195 106 E C -0.198 176.404 176.600 0.003 0.000 1.047 106 E CA -0.059 56.343 56.400 0.003 0.000 0.867 106 E CB 0.090 29.792 29.700 0.003 0.000 0.858 106 E HN 0.583 nan 8.360 nan 0.000 0.513 107 D N 1.167 121.569 120.400 0.003 0.000 2.423 107 D HA 0.075 4.715 4.640 -0.000 0.000 0.238 107 D C 0.094 176.396 176.300 0.003 0.000 1.142 107 D CA 0.808 54.810 54.000 0.003 0.000 0.884 107 D CB 1.411 42.214 40.800 0.004 0.000 1.199 107 D HN -0.155 nan 8.370 nan 0.000 0.438 108 T N 1.307 115.863 114.554 0.003 0.000 2.843 108 T HA 0.517 4.867 4.350 -0.000 0.000 0.302 108 T C -0.743 173.959 174.700 0.003 0.000 1.232 108 T CA -0.973 61.129 62.100 0.003 0.000 1.009 108 T CB 1.905 70.775 68.868 0.003 0.000 1.254 108 T HN 0.605 nan 8.240 nan 0.000 0.504 109 N N 0.268 118.970 118.700 0.003 0.000 2.710 109 N HA 0.243 4.983 4.740 -0.000 0.000 0.257 109 N C 0.203 175.715 175.510 0.002 0.000 1.327 109 N CA -0.651 52.401 53.050 0.003 0.000 0.861 109 N CB 1.613 40.101 38.487 0.003 0.000 1.532 109 N HN 0.518 nan 8.380 nan 0.000 0.499 110 E N 0.635 120.836 120.200 0.002 0.000 2.097 110 E HA -0.211 4.139 4.350 -0.000 0.000 0.196 110 E C 0.902 177.503 176.600 0.002 0.000 1.000 110 E CA 1.805 58.206 56.400 0.002 0.000 0.804 110 E CB 0.067 29.768 29.700 0.002 0.000 0.740 110 E HN 0.591 nan 8.360 nan 0.000 0.454 111 E N 0.563 120.764 120.200 0.002 0.000 2.106 111 E HA -0.188 4.162 4.350 -0.000 0.000 0.192 111 E C 2.061 178.663 176.600 0.003 0.000 0.984 111 E CA 0.727 57.129 56.400 0.003 0.000 0.806 111 E CB -0.041 29.660 29.700 0.003 0.000 0.750 111 E HN 0.104 nan 8.360 nan 0.000 0.458 112 K N 0.920 121.322 120.400 0.003 0.000 2.057 112 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 112 K C 2.002 178.604 176.600 0.003 0.000 1.049 112 K CA 1.132 57.421 56.287 0.003 0.000 0.931 112 K CB 0.192 32.694 32.500 0.004 0.000 0.714 112 K HN -0.064 nan 8.250 nan 0.000 0.440 113 E N 1.010 121.212 120.200 0.003 0.000 2.110 113 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 113 E C 1.849 178.451 176.600 0.003 0.000 0.988 113 E CA 1.246 57.648 56.400 0.003 0.000 0.804 113 E CB 0.010 29.712 29.700 0.003 0.000 0.745 113 E HN 0.362 nan 8.360 nan 0.000 0.458 114 K N 0.703 121.104 120.400 0.003 0.000 2.057 114 K HA -0.113 4.207 4.320 -0.000 0.000 0.206 114 K C 2.242 178.844 176.600 0.003 0.000 1.050 114 K CA 1.048 57.337 56.287 0.003 0.000 0.935 114 K CB -0.102 32.399 32.500 0.002 0.000 0.715 114 K HN -0.047 nan 8.250 nan 0.000 0.439 115 K N 1.372 121.774 120.400 0.003 0.000 2.103 115 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 115 K C 2.010 178.613 176.600 0.004 0.000 1.048 115 K CA 1.136 57.425 56.287 0.003 0.000 0.930 115 K CB -0.039 32.463 32.500 0.004 0.000 0.716 115 K HN 0.070 nan 8.250 nan 0.000 0.444 116 I N 1.113 121.686 120.570 0.003 0.000 2.286 116 I HA -0.291 3.879 4.170 -0.000 0.000 0.248 116 I C 2.172 178.291 176.117 0.003 0.000 1.115 116 I CA 1.070 62.372 61.300 0.004 0.000 1.392 116 I CB -0.197 37.805 38.000 0.003 0.000 1.065 116 I HN 0.132 nan 8.210 nan 0.000 0.418 117 K N 0.864 121.265 120.400 0.003 0.000 2.057 117 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 117 K C 2.042 178.643 176.600 0.003 0.000 1.049 117 K CA 1.469 57.758 56.287 0.003 0.000 0.931 117 K CB -0.399 32.103 32.500 0.002 0.000 0.714 117 K HN 0.378 nan 8.250 nan 0.000 0.440 118 I N 1.179 121.751 120.570 0.003 0.000 2.226 118 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 118 I C 2.400 178.519 176.117 0.003 0.000 1.100 118 I CA 1.060 62.361 61.300 0.003 0.000 1.374 118 I CB -0.337 37.664 38.000 0.003 0.000 1.057 118 I HN 0.048 nan 8.210 nan 0.000 0.413 119 L N 0.359 121.584 121.223 0.004 0.000 2.046 119 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 119 L C 2.522 179.394 176.870 0.004 0.000 1.077 119 L CA 1.521 56.363 54.840 0.004 0.000 0.747 119 L CB -0.574 41.488 42.059 0.004 0.000 0.896 119 L HN 0.273 nan 8.230 nan 0.000 0.432 120 E N -0.498 119.704 120.200 0.003 0.000 2.106 120 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 120 E C 0.939 177.540 176.600 0.003 0.000 0.984 120 E CA 0.332 56.734 56.400 0.003 0.000 0.806 120 E CB -0.057 29.644 29.700 0.003 0.000 0.750 120 E HN 0.452 nan 8.360 nan 0.000 0.458 124 V N 1.339 121.256 119.914 0.004 0.000 2.439 124 V HA 0.468 4.588 4.120 -0.000 0.000 0.282 124 V C 0.209 176.305 176.094 0.004 0.000 1.039 124 V CA -0.622 61.680 62.300 0.004 0.000 0.913 124 V CB 1.790 33.616 31.823 0.005 0.000 0.983 124 V HN 0.374 nan 8.190 nan 0.000 0.460 125 E N 3.564 123.766 120.200 0.004 0.000 2.249 125 E HA 0.513 4.863 4.350 -0.000 0.000 0.280 125 E C -1.471 175.131 176.600 0.004 0.000 1.016 125 E CA -0.468 55.934 56.400 0.003 0.000 0.830 125 E CB 1.732 31.434 29.700 0.003 0.000 1.081 125 E HN 0.472 nan 8.360 nan 0.000 0.395 126 V N 5.196 125.112 119.914 0.004 0.000 2.409 126 V HA 0.258 4.378 4.120 -0.000 0.000 0.291 126 V C -0.432 175.665 176.094 0.004 0.000 1.020 126 V CA -0.782 61.520 62.300 0.004 0.000 0.848 126 V CB 1.639 33.465 31.823 0.004 0.000 0.990 126 V HN 0.497 nan 8.190 nan 0.000 0.430 127 V N 5.779 125.696 119.914 0.004 0.000 2.370 127 V HA 0.409 4.529 4.120 -0.000 0.000 0.283 127 V C 0.121 176.218 176.094 0.004 0.000 1.023 127 V CA -0.888 61.415 62.300 0.005 0.000 0.857 127 V CB 1.684 33.511 31.823 0.005 0.000 0.985 127 V HN 0.779 nan 8.190 nan 0.000 0.443 128 K N 3.374 123.776 120.400 0.004 0.000 2.211 128 K HA 0.620 4.940 4.320 -0.000 0.000 0.275 128 K C -0.774 175.828 176.600 0.003 0.000 1.024 128 K CA -0.273 56.016 56.287 0.003 0.000 0.887 128 K CB 1.369 33.871 32.500 0.004 0.000 1.084 128 K HN 0.675 nan 8.250 nan 0.000 0.463 129 C N 2.896 122.197 119.300 0.002 0.000 2.982 129 C HA 0.627 5.087 4.460 -0.000 0.000 0.372 129 C C -0.196 174.793 174.990 -0.001 0.000 1.061 129 C CA 0.459 59.478 59.018 0.001 0.000 1.309 129 C CB -0.524 27.216 27.740 0.000 0.000 1.766 129 C HN 1.096 nan 8.230 nan 0.000 0.504 130 G N 5.324 114.124 108.800 -0.001 0.000 2.479 130 G HA2 0.169 4.129 3.960 -0.000 0.000 0.686 130 G HA3 0.169 4.129 3.960 -0.000 0.000 0.686 130 G C -1.720 173.181 174.900 0.001 0.000 1.295 130 G CA -1.011 44.089 45.100 -0.001 0.000 0.922 130 G HN 0.795 nan 8.290 nan 0.000 0.582 131 R N -0.022 120.479 120.500 0.002 0.000 2.621 131 R HA 0.684 5.024 4.340 -0.000 0.000 0.292 131 R C 1.227 177.530 176.300 0.005 0.000 0.969 131 R CA 0.325 56.427 56.100 0.003 0.000 0.887 131 R CB 1.053 31.355 30.300 0.003 0.000 1.180 131 R HN 2.417 nan 8.270 nan 0.000 0.450 132 G N 2.828 111.632 108.800 0.006 0.000 3.548 132 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.224 132 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.224 132 G C -0.041 174.865 174.900 0.009 0.000 1.351 132 G CA 1.177 46.282 45.100 0.008 0.000 0.905 132 G HN 0.634 nan 8.290 nan 0.000 0.561 133 K N -0.577 119.829 120.400 0.009 0.000 2.482 133 K HA 0.763 5.083 4.320 -0.000 0.000 0.257 133 K C -0.463 176.139 176.600 0.004 0.000 0.969 133 K CA -0.917 55.376 56.287 0.010 0.000 0.842 133 K CB 2.472 34.981 32.500 0.016 0.000 1.359 133 K HN 0.320 nan 8.250 nan 0.000 0.441 134 V N 2.002 121.917 119.914 0.002 0.000 2.585 134 V HA -0.024 4.096 4.120 -0.000 0.000 0.296 134 V C 0.016 176.103 176.094 -0.011 0.000 1.035 134 V CA -0.020 62.277 62.300 -0.004 0.000 1.084 134 V CB 0.818 32.638 31.823 -0.005 0.000 0.953 134 V HN 0.826 nan 8.190 nan 0.000 0.483 135 D N 4.561 124.954 120.400 -0.011 0.000 2.435 135 D HA 0.146 4.786 4.640 -0.000 0.000 0.230 135 D C 1.084 177.370 176.300 -0.024 0.000 1.215 135 D CA 0.040 54.030 54.000 -0.017 0.000 0.947 135 D CB 0.655 41.447 40.800 -0.012 0.000 1.048 135 D HN 0.477 nan 8.370 nan 0.000 0.512 136 L N 2.994 124.195 121.223 -0.037 0.000 2.079 136 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 136 L C 2.376 179.221 176.870 -0.042 0.000 1.081 136 L CA 1.116 55.928 54.840 -0.046 0.000 0.752 136 L CB -0.270 41.745 42.059 -0.072 0.000 0.896 136 L HN 0.307 nan 8.230 nan 0.000 0.433 137 K N 0.333 120.707 120.400 -0.043 0.000 2.026 137 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 137 K C 2.185 178.771 176.600 -0.024 0.000 1.048 137 K CA 1.400 57.665 56.287 -0.038 0.000 0.929 137 K CB -0.085 32.392 32.500 -0.037 0.000 0.713 137 K HN 0.248 nan 8.250 nan 0.000 0.439 138 K N 0.625 121.014 120.400 -0.018 0.000 2.097 138 K HA -0.105 4.215 4.320 -0.000 0.000 0.206 138 K C 1.168 177.767 176.600 -0.001 0.000 1.049 138 K CA 0.356 56.638 56.287 -0.009 0.000 0.933 138 K CB -0.264 32.232 32.500 -0.007 0.000 0.717 138 K HN 0.001 nan 8.250 nan 0.000 0.442 142 I N 1.834 122.438 120.570 0.057 0.000 2.163 142 I HA -0.203 3.967 4.170 -0.000 0.000 0.243 142 I C 2.422 178.574 176.117 0.059 0.000 1.085 142 I CA 1.196 62.526 61.300 0.051 0.000 1.347 142 I CB -0.121 37.896 38.000 0.028 0.000 1.044 142 I HN -0.018 nan 8.210 nan 0.000 0.408 143 L N -0.842 120.417 121.223 0.060 0.000 2.093 143 L HA -0.245 4.095 4.340 -0.000 0.000 0.208 143 L C 2.645 179.551 176.870 0.060 0.000 1.085 143 L CA 1.330 56.198 54.840 0.047 0.000 0.755 143 L CB -0.713 41.369 42.059 0.039 0.000 0.904 143 L HN 0.268 nan 8.230 nan 0.000 0.435 144 Y N 1.121 121.422 120.300 0.002 0.000 2.200 144 Y HA -0.266 4.284 4.550 0.000 0.000 0.290 144 Y C 2.285 178.188 175.900 0.005 0.000 1.137 144 Y CA 1.625 59.729 58.100 0.006 0.000 1.163 144 Y CB -0.127 38.338 38.460 0.007 0.000 0.988 144 Y HN 0.184 nan 8.280 nan 0.000 0.518 145 D N 0.113 120.621 120.400 0.179 0.000 2.309 145 D HA -0.137 4.503 4.640 -0.000 0.000 0.212 145 D C 1.531 177.825 176.300 -0.009 0.000 0.968 145 D CA 1.134 55.192 54.000 0.097 0.000 0.882 145 D CB -0.116 40.744 40.800 0.099 0.000 0.918 145 D HN 0.412 nan 8.370 nan 0.000 0.503 146 K N -0.717 119.666 120.400 -0.029 0.000 2.444 146 K HA 0.129 4.449 4.320 -0.000 0.000 0.193 146 K C 1.107 177.655 176.600 -0.085 0.000 1.024 146 K CA 0.429 56.691 56.287 -0.042 0.000 1.077 146 K CB 0.654 33.140 32.500 -0.022 0.000 0.833 146 K HN 0.127 nan 8.250 nan 0.000 0.517 147 G N 1.444 110.143 108.800 -0.168 0.000 2.176 147 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.232 147 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.232 147 G C 0.102 174.884 174.900 -0.197 0.000 0.986 147 G CA -0.378 44.598 45.100 -0.207 0.000 0.643 147 G HN 0.216 nan 8.290 nan 0.000 0.522 148 I N 1.699 122.174 120.570 -0.159 0.000 2.294 148 I HA 0.244 4.414 4.170 -0.000 0.000 0.295 148 I C 1.476 177.533 176.117 -0.101 0.000 1.098 148 I CA 0.187 61.432 61.300 -0.092 0.000 1.277 148 I CB 0.929 38.908 38.000 -0.036 0.000 1.434 148 I HN 0.346 nan 8.210 nan 0.000 0.498 149 K N 3.249 123.597 120.400 -0.086 0.000 2.353 149 K HA 0.198 4.518 4.320 -0.000 0.000 0.195 149 K C 0.178 176.841 176.600 0.105 0.000 1.031 149 K CA -0.138 56.146 56.287 -0.004 0.000 1.079 149 K CB 0.404 32.877 32.500 -0.044 0.000 0.857 149 K HN 0.496 nan 8.250 nan 0.000 0.535 150 S N 0.767 116.513 115.700 0.078 0.000 2.571 150 S HA 0.637 5.107 4.470 -0.000 0.000 0.284 150 S C -0.664 173.984 174.600 0.079 0.000 1.128 150 S CA -0.886 57.391 58.200 0.128 0.000 0.970 150 S CB 1.224 64.492 63.200 0.114 0.000 1.039 150 S HN 0.198 nan 8.310 nan 0.000 0.485 151 I N 2.655 123.271 120.570 0.077 0.000 2.569 151 I HA 0.371 4.541 4.170 -0.000 0.000 0.290 151 I C -1.411 174.719 176.117 0.022 0.000 1.088 151 I CA -0.974 60.345 61.300 0.032 0.000 1.047 151 I CB 2.185 40.191 38.000 0.010 0.000 1.237 151 I HN 0.615 nan 8.210 nan 0.000 0.421 152 L N 7.320 128.552 121.223 0.015 0.000 2.255 152 L HA 0.456 4.796 4.340 -0.000 0.000 0.289 152 L C -0.918 175.950 176.870 -0.002 0.000 1.046 152 L CA -0.291 54.556 54.840 0.011 0.000 0.816 152 L CB 1.066 43.129 42.059 0.005 0.000 1.197 152 L HN 0.506 nan 8.230 nan 0.000 0.427 153 L N 5.034 126.252 121.223 -0.010 0.000 2.260 153 L HA 0.377 4.717 4.340 -0.000 0.000 0.289 153 L C 0.715 177.598 176.870 0.022 0.000 1.057 153 L CA 0.742 55.573 54.840 -0.016 0.000 0.811 153 L CB 0.619 42.639 42.059 -0.064 0.000 1.184 153 L HN 0.764 nan 8.230 nan 0.000 0.429 154 E N 3.933 124.151 120.200 0.029 0.000 2.481 154 E HA 0.298 4.648 4.350 -0.000 0.000 0.198 154 E C 0.914 177.564 176.600 0.083 0.000 1.027 154 E CA 0.360 56.792 56.400 0.054 0.000 0.900 154 E CB 0.377 30.097 29.700 0.034 0.000 0.993 154 E HN 1.024 nan 8.360 nan 0.000 0.482 155 G N 0.893 109.736 108.800 0.072 0.000 2.481 155 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.230 155 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.230 155 G C 0.425 175.365 174.900 0.067 0.000 1.210 155 G CA -0.589 44.564 45.100 0.087 0.000 0.936 155 G HN 0.405 nan 8.290 nan 0.000 0.583 156 G N -1.083 107.766 108.800 0.080 0.000 2.714 156 G HA2 0.577 4.537 3.960 -0.000 0.000 0.197 156 G HA3 0.577 4.537 3.960 -0.000 0.000 0.197 156 G C 1.741 176.712 174.900 0.119 0.000 1.449 156 G CA 1.282 46.449 45.100 0.113 0.000 1.065 156 G HN 1.993 nan 8.290 nan 0.000 0.575 157 G N -0.599 108.277 108.800 0.128 0.000 2.679 157 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.222 157 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.222 157 G C 1.731 176.697 174.900 0.111 0.000 1.164 157 G CA 2.246 47.413 45.100 0.113 0.000 0.769 157 G HN 0.570 nan 8.290 nan 0.000 0.610 158 T N 0.652 115.264 114.554 0.097 0.000 2.812 158 T HA 0.059 4.409 4.350 -0.000 0.000 0.264 158 T C 2.257 177.042 174.700 0.141 0.000 1.042 158 T CA 0.832 63.003 62.100 0.118 0.000 1.140 158 T CB -0.151 68.763 68.868 0.077 0.000 0.870 158 T HN 0.150 nan 8.240 nan 0.000 0.445 159 L N 1.181 122.455 121.223 0.086 0.000 2.093 159 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 159 L C 2.259 179.139 176.870 0.017 0.000 1.085 159 L CA 1.312 56.177 54.840 0.043 0.000 0.755 159 L CB -0.429 41.643 42.059 0.021 0.000 0.904 159 L HN 0.204 nan 8.230 nan 0.000 0.435 160 N N -0.035 118.697 118.700 0.053 0.000 2.104 160 N HA -0.288 4.452 4.740 -0.000 0.000 0.190 160 N C 1.467 177.044 175.510 0.112 0.000 1.024 160 N CA 1.717 54.785 53.050 0.030 0.000 0.853 160 N CB -0.566 37.975 38.487 0.091 0.000 1.008 160 N HN 0.599 nan 8.380 nan 0.000 0.424 161 W N 2.636 123.942 121.300 0.010 0.000 2.333 161 W HA -0.083 4.577 4.660 -0.000 0.000 0.316 161 W C 0.993 177.497 176.519 -0.025 0.000 1.215 161 W CA 1.246 58.581 57.345 -0.016 0.000 1.278 161 W CB -0.790 28.615 29.460 -0.091 0.000 1.154 161 W HN -0.085 nan 8.180 nan 0.000 0.486 165 K N 1.117 121.250 120.400 -0.444 0.000 2.103 165 K HA -0.143 4.177 4.320 -0.000 0.000 0.207 165 K C 1.027 177.506 176.600 -0.202 0.000 1.048 165 K CA 1.854 57.798 56.287 -0.571 0.000 0.930 165 K CB 0.043 31.806 32.500 -1.228 0.000 0.716 165 K HN 0.108 nan 8.250 nan 0.000 0.444 166 E N -0.352 119.726 120.200 -0.203 0.000 2.476 166 E HA 0.032 4.382 4.350 -0.000 0.000 0.191 166 E C 0.542 177.098 176.600 -0.072 0.000 1.064 166 E CA 0.628 56.958 56.400 -0.117 0.000 0.866 166 E CB 0.395 30.019 29.700 -0.126 0.000 0.952 166 E HN 0.559 nan 8.360 nan 0.000 0.492 167 G N 1.903 110.678 108.800 -0.042 0.000 2.323 167 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.292 167 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.292 167 G C 0.671 175.536 174.900 -0.058 0.000 1.040 167 G CA 0.497 45.590 45.100 -0.012 0.000 0.942 167 G HN 0.360 nan 8.290 nan 0.000 0.506 168 L N -1.030 120.122 121.223 -0.117 0.000 2.607 168 L HA 0.212 4.552 4.340 -0.000 0.000 0.228 168 L C 0.958 177.712 176.870 -0.193 0.000 1.123 168 L CA -0.115 54.641 54.840 -0.140 0.000 0.890 168 L CB 0.428 42.400 42.059 -0.146 0.000 1.103 168 L HN 0.171 nan 8.230 nan 0.000 0.468 169 V N 0.375 120.148 119.914 -0.236 0.000 2.432 169 V HA 0.095 4.215 4.120 -0.000 0.000 0.275 169 V C 0.550 176.549 176.094 -0.157 0.000 1.043 169 V CA -0.246 61.886 62.300 -0.279 0.000 0.925 169 V CB 1.609 33.121 31.823 -0.519 0.000 0.985 169 V HN 0.164 nan 8.190 nan 0.000 0.466 170 D N 2.867 123.109 120.400 -0.264 0.000 2.269 170 D HA 0.063 4.703 4.640 -0.000 0.000 0.220 170 D C 0.671 176.909 176.300 -0.104 0.000 0.962 170 D CA 0.748 54.586 54.000 -0.270 0.000 0.884 170 D CB 0.887 41.239 40.800 -0.747 0.000 1.023 170 D HN 0.859 nan 8.370 nan 0.000 0.484 171 E N -0.233 119.909 120.200 -0.097 0.000 2.429 171 E HA 0.561 4.911 4.350 -0.000 0.000 0.276 171 E C -1.402 175.291 176.600 0.155 0.000 0.953 171 E CA -0.891 55.569 56.400 0.099 0.000 0.787 171 E CB 2.521 32.327 29.700 0.176 0.000 1.307 171 E HN -0.275 nan 8.360 nan 0.000 0.458 172 V N 1.144 121.211 119.914 0.254 0.000 2.709 172 V HA 0.582 4.702 4.120 -0.000 0.000 0.308 172 V C -0.953 175.319 176.094 0.298 0.000 1.062 172 V CA -0.561 61.916 62.300 0.295 0.000 0.901 172 V CB 1.972 34.012 31.823 0.362 0.000 1.003 172 V HN 0.832 nan 8.190 nan 0.000 0.425 173 S N 3.064 118.891 115.700 0.211 0.000 2.594 173 S HA 0.864 5.334 4.470 -0.000 0.000 0.296 173 S C -1.209 173.445 174.600 0.090 0.000 1.124 173 S CA -0.673 57.625 58.200 0.163 0.000 1.011 173 S CB 1.766 65.045 63.200 0.131 0.000 1.016 173 S HN 0.468 nan 8.310 nan 0.000 0.485 174 V N 3.956 123.915 119.914 0.076 0.000 2.588 174 V HA 0.471 4.591 4.120 -0.000 0.000 0.304 174 V C -1.407 174.690 176.094 0.005 0.000 1.042 174 V CA -0.779 61.505 62.300 -0.028 0.000 0.877 174 V CB 1.690 33.460 31.823 -0.089 0.000 0.996 174 V HN 0.942 nan 8.190 nan 0.000 0.425 175 Y N 5.863 126.107 120.300 -0.093 0.000 2.335 175 Y HA 0.681 5.232 4.550 0.000 0.000 0.339 175 Y C -0.366 175.482 175.900 -0.086 0.000 0.987 175 Y CA -0.930 57.123 58.100 -0.079 0.000 1.140 175 Y CB 1.156 39.587 38.460 -0.049 0.000 1.173 175 Y HN 0.548 nan 8.280 nan 0.000 0.486 176 I N 6.847 126.933 120.570 -0.807 0.000 2.330 176 I HA 0.499 4.669 4.170 -0.000 0.000 0.289 176 I C 0.020 175.646 176.117 -0.819 0.000 1.001 176 I CA -0.839 60.093 61.300 -0.614 0.000 1.193 176 I CB 1.113 38.904 38.000 -0.348 0.000 1.345 176 I HN 0.797 nan 8.210 nan 0.000 0.461 177 A N 9.040 131.536 122.820 -0.540 0.000 2.340 177 A HA 0.491 4.811 4.320 -0.000 0.000 0.268 177 A C -2.046 175.418 177.584 -0.200 0.000 1.100 177 A CA -1.326 50.536 52.037 -0.292 0.000 0.803 177 A CB -0.103 18.860 19.000 -0.062 0.000 1.043 177 A HN 0.552 nan 8.150 nan 0.000 0.488 178 P HA 0.140 nan 4.420 nan 0.000 0.225 178 P C -0.893 176.379 177.300 -0.046 0.000 1.768 178 P CA 0.293 63.350 63.100 -0.071 0.000 0.943 178 P CB -0.822 30.861 31.700 -0.028 0.000 1.936 179 K N 0.248 120.596 120.400 -0.087 0.000 2.555 179 K HA 0.663 4.983 4.320 -0.000 0.000 0.279 179 K C -1.341 175.192 176.600 -0.112 0.000 0.986 179 K CA -1.200 55.057 56.287 -0.051 0.000 0.880 179 K CB 1.630 34.142 32.500 0.020 0.000 1.474 179 K HN -0.104 nan 8.250 nan 0.000 0.433 180 I N 1.912 122.481 120.570 -0.002 0.000 2.466 180 I HA 0.294 4.464 4.170 -0.000 0.000 0.289 180 I C 0.049 176.314 176.117 0.247 0.000 1.026 180 I CA -0.706 60.604 61.300 0.017 0.000 1.078 180 I CB 1.551 39.567 38.000 0.028 0.000 1.249 180 I HN 0.688 nan 8.210 nan 0.000 0.429 181 F N 2.984 122.937 119.950 0.005 0.000 2.383 181 F HA 0.299 4.826 4.527 -0.000 0.000 0.287 181 F C 1.643 177.447 175.800 0.006 0.000 1.069 181 F CA 0.420 58.425 58.000 0.008 0.000 1.402 181 F CB 0.348 39.356 39.000 0.013 0.000 1.116 181 F HN 0.681 nan 8.300 nan 0.000 0.549 182 G N 0.405 109.329 108.800 0.207 0.000 2.782 182 G HA2 0.178 4.138 3.960 -0.000 0.000 0.228 182 G HA3 0.178 4.138 3.960 -0.000 0.000 0.228 182 G C -0.071 174.890 174.900 0.101 0.000 1.372 182 G CA -0.472 44.694 45.100 0.110 0.000 0.862 182 G HN 1.193 nan 8.290 nan 0.000 0.547 183 G N -0.994 107.841 108.800 0.058 0.000 3.383 183 G HA2 0.326 4.286 3.960 -0.000 0.000 0.685 183 G HA3 0.326 4.286 3.960 -0.000 0.000 0.685 183 G C 0.632 175.553 174.900 0.034 0.000 1.104 183 G CA 0.681 45.806 45.100 0.043 0.000 0.957 183 G HN 2.042 nan 8.290 nan 0.000 0.461 184 K N 0.718 121.128 120.400 0.017 0.000 2.362 184 K HA -0.007 4.313 4.320 -0.000 0.000 0.200 184 K C 1.441 178.043 176.600 0.004 0.000 1.046 184 K CA 1.632 57.922 56.287 0.006 0.000 0.952 184 K CB 0.316 32.814 32.500 -0.003 0.000 0.753 184 K HN 0.374 nan 8.250 nan 0.000 0.466 185 E N 0.809 121.015 120.200 0.010 0.000 2.472 185 E HA 0.221 4.571 4.350 -0.000 0.000 0.196 185 E C -0.181 176.432 176.600 0.022 0.000 1.033 185 E CA 0.030 56.434 56.400 0.008 0.000 0.886 185 E CB 0.540 30.242 29.700 0.004 0.000 0.944 185 E HN 0.453 nan 8.360 nan 0.000 0.492 186 A N 1.876 124.720 122.820 0.040 0.000 2.462 186 A HA 0.351 4.671 4.320 -0.000 0.000 0.243 186 A C -2.285 175.339 177.584 0.067 0.000 1.076 186 A CA -1.142 50.935 52.037 0.068 0.000 0.773 186 A CB -0.183 18.885 19.000 0.114 0.000 1.010 186 A HN -0.033 nan 8.150 nan 0.000 0.493 187 P HA 0.279 nan 4.420 nan 0.000 0.271 187 P C 0.079 177.435 177.300 0.092 0.000 1.216 187 P CA 0.089 63.235 63.100 0.076 0.000 0.776 187 P CB 0.904 32.656 31.700 0.086 0.000 0.881 188 T N -0.860 113.743 114.554 0.082 0.000 2.927 188 T HA 0.260 4.610 4.350 -0.000 0.000 0.286 188 T C 0.853 175.651 174.700 0.164 0.000 1.040 188 T CA -0.596 61.565 62.100 0.101 0.000 1.010 188 T CB 0.531 69.436 68.868 0.061 0.000 1.177 188 T HN 0.428 nan 8.240 nan 0.000 0.546 189 Y N 1.140 121.462 120.300 0.037 0.000 2.139 189 Y HA 0.034 4.584 4.550 -0.000 0.000 0.282 189 Y C 0.199 176.163 175.900 0.106 0.000 1.179 189 Y CA 0.899 59.038 58.100 0.064 0.000 1.161 189 Y CB 0.114 38.597 38.460 0.039 0.000 0.970 189 Y HN 0.389 nan 8.280 nan 0.000 0.511 190 V N 1.975 121.855 119.914 -0.057 0.000 2.524 190 V HA 0.215 4.335 4.120 -0.000 0.000 0.297 190 V C -0.921 175.160 176.094 -0.022 0.000 1.035 190 V CA -0.955 61.297 62.300 -0.080 0.000 0.867 190 V CB 1.597 33.307 31.823 -0.188 0.000 1.004 190 V HN 0.192 nan 8.190 nan 0.000 0.426 191 D N 2.238 122.640 120.400 0.004 0.000 3.318 191 D HA 0.611 5.251 4.640 -0.000 0.000 0.210 191 D C 1.005 177.147 176.300 -0.265 0.000 1.157 191 D CA 0.914 54.857 54.000 -0.095 0.000 1.234 191 D CB 0.284 41.055 40.800 -0.048 0.000 1.003 191 D HN 0.869 nan 8.370 nan 0.000 0.316 192 G N 0.716 109.350 108.800 -0.276 0.000 2.601 192 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.261 192 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.261 192 G C 0.817 175.176 174.900 -0.902 0.000 1.289 192 G CA 0.484 45.234 45.100 -0.582 0.000 0.920 192 G HN 0.336 nan 8.290 nan 0.000 0.571 193 E N 1.196 120.586 120.200 -1.350 0.000 2.028 193 E HA 0.233 4.583 4.350 -0.000 0.000 0.191 193 E C 1.643 177.597 176.600 -1.078 0.000 0.988 193 E CA 2.309 58.141 56.400 -0.947 0.000 0.799 193 E CB -0.883 28.476 29.700 -0.568 0.000 0.755 193 E HN 2.235 nan 8.360 nan 0.000 0.447 194 G N -0.141 107.444 108.800 -2.025 0.000 2.719 194 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.686 194 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.686 194 G C -0.526 174.033 174.900 -0.568 0.000 1.201 194 G CA -0.334 44.058 45.100 -1.180 0.000 0.768 194 G HN 0.098 nan 8.290 nan 0.000 0.629 195 F N 1.111 121.085 119.950 0.039 0.000 2.429 195 F HA 0.409 4.936 4.527 0.000 0.000 0.348 195 F C 1.914 177.727 175.800 0.022 0.000 1.109 195 F CA -0.134 57.947 58.000 0.135 0.000 1.232 195 F CB 1.365 40.453 39.000 0.148 0.000 1.157 195 F HN 0.524 nan 8.300 nan 0.000 0.564 196 K N 0.069 120.604 120.400 0.225 0.000 2.167 196 K HA 0.003 4.323 4.320 -0.000 0.000 0.203 196 K C 0.594 177.245 176.600 0.085 0.000 1.052 196 K CA 1.121 57.471 56.287 0.105 0.000 0.956 196 K CB 0.021 32.569 32.500 0.080 0.000 0.735 196 K HN 0.758 nan 8.250 nan 0.000 0.451 197 T N -3.812 110.801 114.554 0.099 0.000 2.901 197 T HA 0.245 4.595 4.350 -0.000 0.000 0.293 197 T C 1.024 175.735 174.700 0.019 0.000 1.084 197 T CA -0.984 61.143 62.100 0.045 0.000 1.008 197 T CB 1.772 70.655 68.868 0.025 0.000 1.170 197 T HN -0.238 nan 8.240 nan 0.000 0.509 198 V N 1.255 121.164 119.914 -0.007 0.000 2.626 198 V HA -0.114 4.006 4.120 -0.000 0.000 0.252 198 V C 2.319 178.368 176.094 -0.074 0.000 1.067 198 V CA 1.919 64.196 62.300 -0.038 0.000 1.081 198 V CB -0.767 31.037 31.823 -0.031 0.000 0.686 198 V HN 0.891 nan 8.190 nan 0.000 0.468 199 D N 0.878 121.245 120.400 -0.056 0.000 2.149 199 D HA -0.195 4.445 4.640 -0.000 0.000 0.198 199 D C 1.923 178.155 176.300 -0.113 0.000 0.990 199 D CA 1.770 55.730 54.000 -0.067 0.000 0.839 199 D CB -0.066 40.712 40.800 -0.037 0.000 0.948 199 D HN 0.756 nan 8.370 nan 0.000 0.460 200 E N 0.748 120.869 120.200 -0.132 0.000 2.474 200 E HA 0.041 4.391 4.350 -0.000 0.000 0.195 200 E C 1.122 177.325 176.600 -0.661 0.000 1.039 200 E CA -0.226 56.034 56.400 -0.233 0.000 0.881 200 E CB -0.192 29.471 29.700 -0.060 0.000 0.970 200 E HN 0.242 nan 8.360 nan 0.000 0.486 201 C N 0.133 119.081 119.300 -0.587 0.000 2.563 201 C HA 0.474 4.934 4.460 -0.000 0.000 0.358 201 C C 0.905 175.495 174.990 -0.665 0.000 1.336 201 C CA -1.030 57.459 59.018 -0.880 0.000 2.454 201 C CB 0.657 28.230 27.740 -0.277 0.000 2.448 201 C HN 0.102 nan 8.230 nan 0.000 0.670 202 V N 3.153 122.748 119.914 -0.531 0.000 2.572 202 V HA 0.254 4.374 4.120 -0.000 0.000 0.291 202 V C 0.315 176.287 176.094 -0.203 0.000 1.039 202 V CA 0.553 62.681 62.300 -0.285 0.000 1.055 202 V CB 0.442 32.133 31.823 -0.220 0.000 0.969 202 V HN 0.869 nan 8.190 nan 0.000 0.482 203 K N 4.806 125.127 120.400 -0.133 0.000 2.138 203 K HA 0.785 5.105 4.320 -0.000 0.000 0.263 203 K C -0.795 175.784 176.600 -0.034 0.000 0.965 203 K CA -0.176 56.061 56.287 -0.083 0.000 0.868 203 K CB 1.403 33.869 32.500 -0.057 0.000 1.083 203 K HN 0.511 nan 8.250 nan 0.000 0.443 204 L N 0.480 121.696 121.223 -0.011 0.000 2.303 204 L HA 0.568 4.908 4.340 -0.000 0.000 0.256 204 L C -0.694 176.291 176.870 0.191 0.000 1.034 204 L CA -0.961 53.928 54.840 0.081 0.000 0.832 204 L CB 2.130 44.168 42.059 -0.035 0.000 1.403 204 L HN 0.542 nan 8.230 nan 0.000 0.419 205 E N 1.263 121.642 120.200 0.299 0.000 2.244 205 E HA 0.302 4.652 4.350 -0.000 0.000 0.260 205 E C -1.376 175.378 176.600 0.256 0.000 0.884 205 E CA -0.616 55.929 56.400 0.240 0.000 0.777 205 E CB 1.891 31.677 29.700 0.143 0.000 1.197 205 E HN 0.527 nan 8.360 nan 0.000 0.416 206 L N 5.837 127.147 121.223 0.145 0.000 2.565 206 L HA 0.078 4.418 4.340 -0.000 0.000 0.275 206 L C 0.763 177.578 176.870 -0.092 0.000 1.137 206 L CA 0.093 54.783 54.840 -0.250 0.000 0.915 206 L CB 0.244 42.189 42.059 -0.191 0.000 1.232 206 L HN 0.607 nan 8.230 nan 0.000 0.473 207 K N 2.887 123.223 120.400 -0.107 0.000 2.202 207 K HA 0.137 4.457 4.320 -0.000 0.000 0.201 207 K C 0.276 176.868 176.600 -0.012 0.000 1.051 207 K CA 0.416 56.696 56.287 -0.013 0.000 0.977 207 K CB 0.085 32.601 32.500 0.026 0.000 0.792 207 K HN 0.564 nan 8.250 nan 0.000 0.469 208 N N -1.025 117.661 118.700 -0.023 0.000 2.961 208 N HA 0.358 5.098 4.740 -0.000 0.000 0.245 208 N C -1.924 173.626 175.510 0.067 0.000 1.404 208 N CA -0.757 52.280 53.050 -0.022 0.000 0.880 208 N CB 1.219 39.721 38.487 0.025 0.000 1.461 208 N HN -0.088 nan 8.380 nan 0.000 0.510 209 F N -0.540 119.411 119.950 0.001 0.000 2.725 209 F HA 0.720 5.247 4.527 -0.000 0.000 0.309 209 F C -1.930 173.895 175.800 0.043 0.000 1.132 209 F CA -1.063 56.853 58.000 -0.140 0.000 0.957 209 F CB 0.761 39.656 39.000 -0.175 0.000 1.286 209 F HN 0.460 nan 8.300 nan 0.000 0.440 210 Y N -0.608 119.788 120.300 0.159 0.000 2.638 210 Y HA 0.597 5.147 4.550 -0.000 0.000 0.334 210 Y C -1.232 174.738 175.900 0.117 0.000 1.182 210 Y CA -2.165 55.986 58.100 0.084 0.000 1.102 210 Y CB 0.889 39.342 38.460 -0.011 0.000 1.343 210 Y HN 0.921 nan 8.280 nan 0.000 0.463 211 R N 2.003 122.651 120.500 0.246 0.000 2.641 211 R HA 0.661 5.001 4.340 -0.000 0.000 0.269 211 R C -1.507 174.952 176.300 0.266 0.000 1.074 211 R CA -0.680 55.528 56.100 0.180 0.000 1.133 211 R CB 1.116 31.497 30.300 0.134 0.000 1.029 211 R HN 0.739 nan 8.270 nan 0.000 0.488 212 L N 1.031 122.400 121.223 0.244 0.000 2.528 212 L HA 0.404 4.744 4.340 -0.000 0.000 0.267 212 L C 0.269 177.274 176.870 0.225 0.000 0.961 212 L CA 0.914 55.906 54.840 0.254 0.000 0.866 212 L CB 1.615 43.849 42.059 0.292 0.000 1.248 212 L HN 1.054 nan 8.230 nan 0.000 0.404 213 G N 4.115 112.999 108.800 0.140 0.000 2.566 213 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.280 213 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.280 213 G C 0.500 175.479 174.900 0.132 0.000 1.225 213 G CA 0.584 45.753 45.100 0.115 0.000 0.966 213 G HN 1.033 nan 8.290 nan 0.000 0.560 214 E N 0.714 120.998 120.200 0.140 0.000 2.502 214 E HA 0.382 4.732 4.350 -0.000 0.000 0.194 214 E C 1.334 177.994 176.600 0.099 0.000 1.062 214 E CA 0.709 57.172 56.400 0.106 0.000 0.867 214 E CB 0.109 29.863 29.700 0.089 0.000 0.888 214 E HN 0.895 nan 8.360 nan 0.000 0.510 215 G N 1.160 110.066 108.800 0.177 0.000 2.890 215 G HA2 0.625 4.585 3.960 -0.000 0.000 0.189 215 G HA3 0.625 4.585 3.960 -0.000 0.000 0.189 215 G C -0.972 173.920 174.900 -0.013 0.000 1.342 215 G CA -0.743 44.348 45.100 -0.014 0.000 1.026 215 G HN 0.186 nan 8.290 nan 0.000 0.579 216 I N -1.131 119.309 120.570 -0.216 0.000 2.827 216 I HA 0.552 4.722 4.170 -0.000 0.000 0.298 216 I C -1.399 174.608 176.117 -0.184 0.000 1.235 216 I CA -0.870 60.359 61.300 -0.118 0.000 1.021 216 I CB 2.303 40.241 38.000 -0.104 0.000 1.259 216 I HN 0.278 nan 8.210 nan 0.000 0.427 217 V N 7.159 126.936 119.914 -0.227 0.000 2.435 217 V HA 0.503 4.623 4.120 -0.000 0.000 0.290 217 V C -0.314 175.597 176.094 -0.304 0.000 1.030 217 V CA -0.513 61.615 62.300 -0.287 0.000 0.881 217 V CB 1.617 33.110 31.823 -0.549 0.000 0.983 217 V HN 0.463 nan 8.190 nan 0.000 0.445 218 L N 4.554 125.699 121.223 -0.129 0.000 2.362 218 L HA 0.637 4.977 4.340 -0.000 0.000 0.275 218 L C -0.323 176.517 176.870 -0.050 0.000 0.998 218 L CA -0.489 54.292 54.840 -0.098 0.000 0.820 218 L CB 2.103 44.180 42.059 0.030 0.000 1.270 218 L HN 0.611 nan 8.230 nan 0.000 0.415 219 E N 3.167 123.267 120.200 -0.167 0.000 2.165 219 E HA 0.578 4.928 4.350 -0.000 0.000 0.266 219 E C -1.492 175.005 176.600 -0.172 0.000 0.889 219 E CA -0.403 55.984 56.400 -0.023 0.000 0.756 219 E CB 2.103 31.835 29.700 0.053 0.000 1.131 219 E HN 0.259 nan 8.360 nan 0.000 0.411 220 F N 1.323 121.336 119.950 0.106 0.000 2.593 220 F HA 0.459 4.986 4.527 -0.000 0.000 0.320 220 F C 0.211 176.078 175.800 0.113 0.000 1.060 220 F CA -1.032 57.030 58.000 0.104 0.000 0.940 220 F CB 1.772 40.831 39.000 0.097 0.000 1.268 220 F HN 0.101 nan 8.300 nan 0.000 0.475 221 K N 1.358 121.947 120.400 0.314 0.000 2.270 221 K HA 0.646 4.966 4.320 -0.000 0.000 0.255 221 K C -1.559 175.161 176.600 0.200 0.000 0.936 221 K CA -0.567 55.851 56.287 0.218 0.000 0.809 221 K CB 1.938 34.538 32.500 0.166 0.000 1.131 221 K HN 0.502 nan 8.250 nan 0.000 0.427 222 V N 4.460 124.468 119.914 0.156 0.000 2.461 222 V HA 0.159 4.279 4.120 -0.000 0.000 0.275 222 V C -0.077 176.070 176.094 0.088 0.000 1.047 222 V CA -0.437 61.938 62.300 0.124 0.000 0.955 222 V CB 0.958 32.860 31.823 0.131 0.000 0.988 222 V HN 0.686 nan 8.190 nan 0.000 0.471 223 K N 4.689 125.128 120.400 0.065 0.000 2.219 223 K HA 0.434 4.754 4.320 -0.000 0.000 0.280 223 K C 0.480 177.094 176.600 0.023 0.000 1.104 223 K CA -0.143 56.170 56.287 0.044 0.000 0.925 223 K CB 0.498 33.018 32.500 0.033 0.000 1.261 223 K HN 0.759 nan 8.250 nan 0.000 0.445 224 K N 0.000 120.416 120.400 0.026 0.000 2.780 224 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 224 K CA 0.000 56.294 56.287 0.011 0.000 0.838 224 K CB 0.000 32.509 32.500 0.014 0.000 1.064 224 K HN 0.000 nan 8.250 nan 0.000 0.543