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 1oxo_1_A DATA FIRST_RESID 3 DATA SEQUENCE SSWWSHVEMG PPDPILGVTE AFKRDTNSKK MNLGVGAYRD DNGKPYVLNC DATA SEQUENCE VRKAEAMIAA KKXMDKEYLP IAGLADFTRA SAELALGENS EAFKSGRYVT DATA SEQUENCE VQGISGTGSL RVGANFLQRF FKFSXXRDXX VYLPKPSWGN HTPIFRDAGL DATA SEQUENCE XQLQAYRYYD PKTCSLDFTG AMEDISKIPE KSIILLHACA HNPTGVDPRQ DATA SEQUENCE EQWKELASVV KKRNLLAYFD MAYQGFASGD INRDAWALRH FIEQGIDVVL DATA SEQUENCE SQSYAKNMGL YGERAGAFTV ICRDAEEAKR VESQLKILIR PMYSNPPMNG DATA SEQUENCE ARIASLILNT PELRKEWLVE VKGMADRIIS MRTQLVSNLK KEGSSHNWQH DATA SEQUENCE ITDQIGMFCF TGLKPEQVER LTKEFSIYMT KDGRISVAGV ASSNVGYLAH DATA SEQUENCE AIHQXVTK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.235 174.600 -0.609 0.000 1.055 3 S CA 0.000 57.827 58.200 -0.621 0.000 1.107 3 S CB 0.000 62.438 63.200 -1.269 0.000 0.593 4 S N 1.487 116.837 115.700 -0.584 0.000 3.965 4 S HA 0.295 4.927 4.470 0.270 0.000 0.195 4 S C 0.403 174.769 174.600 -0.390 0.000 1.449 4 S CA -0.596 57.404 58.200 -0.334 0.000 0.965 4 S CB -1.001 62.079 63.200 -0.200 0.000 1.459 4 S HN 0.693 nan 8.310 nan 0.000 0.476 5 W N 0.259 121.300 121.300 -0.431 0.000 2.518 5 W HA 0.226 5.048 4.660 0.271 0.000 0.273 5 W C 0.753 176.853 176.519 -0.697 0.000 1.247 5 W CA -0.552 56.304 57.345 -0.815 0.000 1.288 5 W CB -0.056 28.422 29.460 -1.635 0.000 1.107 5 W HN 0.664 nan 8.180 nan 0.000 0.586 6 W N 0.132 121.630 121.300 0.329 0.000 2.966 6 W HA 0.133 4.956 4.660 0.271 0.000 0.406 6 W C 2.149 178.698 176.519 0.050 0.000 1.027 6 W CA 0.180 57.609 57.345 0.140 0.000 1.930 6 W CB -0.492 29.020 29.460 0.088 0.000 1.144 6 W HN -0.233 nan 8.180 nan 0.000 0.626 7 S N 0.130 115.995 115.700 0.275 0.000 2.400 7 S HA -0.316 4.317 4.470 0.270 0.000 0.232 7 S C 1.383 176.090 174.600 0.180 0.000 1.025 7 S CA 1.834 60.143 58.200 0.181 0.000 0.993 7 S CB -0.980 62.291 63.200 0.119 0.000 0.808 7 S HN 0.670 nan 8.310 nan 0.000 0.478 8 H N -0.211 118.929 119.070 0.117 0.000 2.547 8 H HA 0.530 5.248 4.556 0.271 0.000 0.266 8 H C -0.056 175.342 175.328 0.116 0.000 0.988 8 H CA -0.135 55.973 56.048 0.100 0.000 1.147 8 H CB -0.338 29.477 29.762 0.088 0.000 1.365 8 H HN 0.216 nan 8.280 nan 0.000 0.589 9 V N 2.602 122.355 119.914 -0.268 0.000 2.408 9 V HA 0.055 4.337 4.120 0.270 0.000 0.267 9 V C 0.204 176.268 176.094 -0.050 0.000 1.047 9 V CA -0.348 61.842 62.300 -0.182 0.000 0.937 9 V CB 0.801 32.543 31.823 -0.134 0.000 0.999 9 V HN 0.487 nan 8.190 nan 0.000 0.472 10 E N 3.422 123.604 120.200 -0.030 0.000 2.283 10 E HA 0.405 4.917 4.350 0.270 0.000 0.267 10 E C -0.218 176.372 176.600 -0.017 0.000 1.045 10 E CA -1.043 55.353 56.400 -0.007 0.000 0.884 10 E CB 1.232 30.936 29.700 0.007 0.000 1.106 10 E HN 0.576 nan 8.360 nan 0.000 0.408 11 M N 1.856 121.451 119.600 -0.010 0.000 2.246 11 M HA 0.155 4.797 4.480 0.270 0.000 0.350 11 M C 0.065 176.356 176.300 -0.014 0.000 1.406 11 M CA 0.226 55.518 55.300 -0.013 0.000 1.089 11 M CB 0.417 33.013 32.600 -0.006 0.000 1.782 11 M HN 0.507 nan 8.290 nan 0.000 0.457 12 G N 5.614 114.400 108.800 -0.022 0.000 2.606 12 G HA2 0.525 4.647 3.960 0.270 0.000 0.252 12 G HA3 0.525 4.647 3.960 0.270 0.000 0.252 12 G C -2.535 172.355 174.900 -0.017 0.000 1.206 12 G CA -1.140 43.946 45.100 -0.022 0.000 0.861 12 G HN 0.652 nan 8.290 nan 0.000 0.561 13 P HA 0.305 nan 4.420 nan 0.000 0.272 13 P C -2.279 175.012 177.300 -0.014 0.000 1.223 13 P CA -1.005 62.088 63.100 -0.013 0.000 0.784 13 P CB 0.045 31.738 31.700 -0.012 0.000 0.923 14 P HA 0.263 nan 4.420 nan 0.000 0.282 14 P C -0.854 176.442 177.300 -0.007 0.000 1.249 14 P CA -0.244 62.852 63.100 -0.006 0.000 0.806 14 P CB 0.397 32.098 31.700 0.001 0.000 0.984 15 D N 2.099 122.494 120.400 -0.007 0.000 2.317 15 D HA 0.137 4.939 4.640 0.270 0.000 0.252 15 D C -1.571 174.732 176.300 0.005 0.000 1.174 15 D CA -2.011 51.985 54.000 -0.007 0.000 0.866 15 D CB 0.730 41.525 40.800 -0.009 0.000 1.127 15 D HN 0.093 nan 8.370 nan 0.000 0.467 16 P HA -0.088 nan 4.420 nan 0.000 0.216 16 P C 1.475 178.791 177.300 0.028 0.000 1.150 16 P CA 0.845 63.955 63.100 0.018 0.000 0.837 16 P CB 0.262 31.970 31.700 0.013 0.000 0.786 17 I N -0.731 119.852 120.570 0.022 0.000 2.179 17 I HA -0.210 4.122 4.170 0.270 0.000 0.242 17 I C 2.417 178.552 176.117 0.031 0.000 1.088 17 I CA 1.253 62.572 61.300 0.031 0.000 1.357 17 I CB -0.783 37.238 38.000 0.034 0.000 1.051 17 I HN -0.054 nan 8.210 nan 0.000 0.409 18 L N 0.843 122.080 121.223 0.022 0.000 2.083 18 L HA -0.064 4.438 4.340 0.270 0.000 0.209 18 L C 2.410 179.296 176.870 0.027 0.000 1.083 18 L CA 1.914 56.765 54.840 0.020 0.000 0.752 18 L CB -0.954 41.113 42.059 0.012 0.000 0.899 18 L HN 0.192 nan 8.230 nan 0.000 0.433 19 G N 0.238 109.057 108.800 0.033 0.000 2.491 19 G HA2 -0.267 3.855 3.960 0.270 0.000 0.218 19 G HA3 -0.267 3.855 3.960 0.270 0.000 0.218 19 G C 1.466 176.405 174.900 0.067 0.000 1.180 19 G CA 1.336 46.463 45.100 0.045 0.000 0.774 19 G HN 0.328 nan 8.290 nan 0.000 0.562 20 V N 0.515 120.478 119.914 0.082 0.000 2.407 20 V HA -0.157 4.125 4.120 0.270 0.000 0.248 20 V C 3.038 179.177 176.094 0.075 0.000 1.055 20 V CA 2.315 64.694 62.300 0.131 0.000 1.049 20 V CB -0.629 31.287 31.823 0.154 0.000 0.662 20 V HN 0.548 nan 8.190 nan 0.000 0.455 21 T N -1.130 113.443 114.554 0.032 0.000 2.951 21 T HA -0.141 4.371 4.350 0.270 0.000 0.268 21 T C 1.746 176.480 174.700 0.057 0.000 1.073 21 T CA 1.521 63.629 62.100 0.013 0.000 1.134 21 T CB -0.115 68.737 68.868 -0.027 0.000 0.884 21 T HN 0.606 nan 8.240 nan 0.000 0.479 22 E N 0.190 120.408 120.200 0.031 0.000 2.072 22 E HA 0.029 4.542 4.350 0.270 0.000 0.190 22 E C 2.484 179.074 176.600 -0.016 0.000 0.982 22 E CA 0.908 57.318 56.400 0.018 0.000 0.803 22 E CB -0.185 29.526 29.700 0.018 0.000 0.755 22 E HN 0.606 nan 8.360 nan 0.000 0.453 23 A N 0.931 123.735 122.820 -0.026 0.000 1.898 23 A HA -0.175 4.307 4.320 0.270 0.000 0.216 23 A C 1.961 179.327 177.584 -0.363 0.000 1.181 23 A CA 1.023 53.020 52.037 -0.066 0.000 0.620 23 A CB -0.751 18.324 19.000 0.126 0.000 0.819 23 A HN 0.396 nan 8.150 nan 0.000 0.442 24 F N 0.866 120.320 119.950 -0.828 0.000 2.095 24 F HA -0.205 4.486 4.527 0.273 0.000 0.298 24 F C 2.016 177.560 175.800 -0.427 0.000 1.104 24 F CA 2.337 59.695 58.000 -1.069 0.000 1.232 24 F CB -0.251 38.299 39.000 -0.751 0.000 0.987 24 F HN 0.116 nan 8.300 nan 0.000 0.475 25 K N 0.051 120.319 120.400 -0.220 0.000 2.097 25 K HA -0.131 4.351 4.320 0.270 0.000 0.206 25 K C 2.217 178.680 176.600 -0.227 0.000 1.049 25 K CA 1.586 57.749 56.287 -0.207 0.000 0.933 25 K CB -0.144 32.350 32.500 -0.009 0.000 0.717 25 K HN 0.286 nan 8.250 nan 0.000 0.442 26 R N 0.799 121.193 120.500 -0.177 0.000 2.073 26 R HA -0.050 4.453 4.340 0.270 0.000 0.229 26 R C 0.537 176.761 176.300 -0.127 0.000 1.120 26 R CA 0.515 56.546 56.100 -0.115 0.000 0.967 26 R CB -0.376 29.890 30.300 -0.058 0.000 0.862 26 R HN 0.215 nan 8.270 nan 0.000 0.436 27 D N 1.034 121.336 120.400 -0.163 0.000 2.533 27 D HA -0.078 4.724 4.640 0.270 0.000 0.236 27 D C 0.721 176.938 176.300 -0.138 0.000 1.137 27 D CA 0.681 54.620 54.000 -0.101 0.000 0.867 27 D CB 1.144 41.923 40.800 -0.034 0.000 1.170 27 D HN 0.233 nan 8.370 nan 0.000 0.474 28 T N 0.401 114.911 114.554 -0.073 0.000 3.069 28 T HA 0.004 4.516 4.350 0.270 0.000 0.252 28 T C 0.794 175.460 174.700 -0.057 0.000 1.053 28 T CA -0.660 61.396 62.100 -0.073 0.000 0.964 28 T CB -0.010 68.828 68.868 -0.050 0.000 1.005 28 T HN 0.262 nan 8.240 nan 0.000 0.532 29 N N 2.741 121.420 118.700 -0.035 0.000 2.420 29 N HA 0.064 4.966 4.740 0.270 0.000 0.262 29 N C 1.255 176.744 175.510 -0.035 0.000 1.144 29 N CA 0.349 53.386 53.050 -0.022 0.000 0.952 29 N CB 1.342 39.837 38.487 0.013 0.000 1.081 29 N HN 0.308 nan 8.380 nan 0.000 0.480 30 S N 3.288 118.960 115.700 -0.048 0.000 2.537 30 S HA -0.061 4.572 4.470 0.270 0.000 0.240 30 S C 1.083 175.653 174.600 -0.049 0.000 0.981 30 S CA 0.742 58.912 58.200 -0.050 0.000 0.948 30 S CB -0.122 63.049 63.200 -0.049 0.000 0.759 30 S HN 0.613 nan 8.310 nan 0.000 0.531 31 K N 1.457 121.819 120.400 -0.064 0.000 2.404 31 K HA 0.087 4.570 4.320 0.270 0.000 0.194 31 K C 0.402 177.046 176.600 0.072 0.000 1.023 31 K CA -0.022 56.191 56.287 -0.123 0.000 1.094 31 K CB 0.148 32.453 32.500 -0.326 0.000 0.841 31 K HN 0.704 nan 8.250 nan 0.000 0.523 32 K N 0.902 121.374 120.400 0.120 0.000 2.518 32 K HA 0.044 4.526 4.320 0.270 0.000 0.276 32 K C -0.241 176.593 176.600 0.390 0.000 0.974 32 K CA 0.592 57.044 56.287 0.274 0.000 0.986 32 K CB 0.487 33.066 32.500 0.131 0.000 0.901 32 K HN -0.137 nan 8.250 nan 0.000 0.497 33 M N 2.278 122.199 119.600 0.534 0.000 2.393 33 M HA 0.165 4.808 4.480 0.270 0.000 0.299 33 M C -0.999 175.569 176.300 0.446 0.000 1.103 33 M CA -0.894 54.669 55.300 0.439 0.000 0.910 33 M CB 2.248 35.027 32.600 0.299 0.000 1.659 33 M HN 0.686 nan 8.290 nan 0.000 0.445 34 N N 3.666 122.404 118.700 0.063 0.000 2.609 34 N HA 0.355 5.257 4.740 0.270 0.000 0.234 34 N C -0.521 174.904 175.510 -0.142 0.000 1.001 34 N CA -0.182 52.641 53.050 -0.378 0.000 0.926 34 N CB 0.538 38.162 38.487 -1.439 0.000 1.130 34 N HN 0.746 nan 8.380 nan 0.000 0.510 35 L N 1.622 122.845 121.223 0.001 0.000 2.653 35 L HA 0.345 4.848 4.340 0.270 0.000 0.231 35 L C 1.572 178.473 176.870 0.050 0.000 1.153 35 L CA -0.039 54.815 54.840 0.024 0.000 0.933 35 L CB 0.397 42.482 42.059 0.044 0.000 1.175 35 L HN 0.529 nan 8.230 nan 0.000 0.473 36 G N -0.456 108.355 108.800 0.017 0.000 3.126 36 G HA2 0.071 4.193 3.960 0.270 0.000 0.224 36 G HA3 0.071 4.193 3.960 0.270 0.000 0.224 36 G C 0.433 175.365 174.900 0.052 0.000 1.142 36 G CA -0.047 45.087 45.100 0.057 0.000 0.759 36 G HN 0.056 nan 8.290 nan 0.000 0.550 37 V N 1.348 121.258 119.914 -0.006 0.000 2.673 37 V HA 0.440 4.722 4.120 0.270 0.000 0.303 37 V C 1.454 177.610 176.094 0.103 0.000 1.046 37 V CA 1.041 63.333 62.300 -0.013 0.000 1.126 37 V CB 1.431 33.193 31.823 -0.101 0.000 0.934 37 V HN 0.147 nan 8.190 nan 0.000 0.487 38 G N 4.631 113.499 108.800 0.113 0.000 3.233 38 G HA2 0.597 4.719 3.960 0.270 0.000 0.234 38 G HA3 0.597 4.719 3.960 0.270 0.000 0.234 38 G C 0.156 175.161 174.900 0.174 0.000 1.137 38 G CA 0.581 45.814 45.100 0.223 0.000 0.763 38 G HN 1.185 nan 8.290 nan 0.000 0.549 39 A N -0.661 122.186 122.820 0.046 0.000 2.527 39 A HA 0.648 5.130 4.320 0.270 0.000 0.293 39 A C -1.264 176.387 177.584 0.112 0.000 1.117 39 A CA -0.878 51.149 52.037 -0.017 0.000 0.723 39 A CB 1.157 19.815 19.000 -0.569 0.000 1.313 39 A HN 0.181 nan 8.150 nan 0.000 0.411 40 Y N 1.274 121.697 120.300 0.206 0.000 2.578 40 Y HA 0.446 5.158 4.550 0.270 0.000 0.339 40 Y C 0.313 176.304 175.900 0.151 0.000 1.231 40 Y CA 0.910 59.176 58.100 0.277 0.000 1.461 40 Y CB 0.491 39.247 38.460 0.492 0.000 1.323 40 Y HN 0.589 nan 8.280 nan 0.000 0.590 41 R N 3.919 124.064 120.500 -0.592 0.000 2.604 41 R HA 0.194 4.697 4.340 0.270 0.000 0.281 41 R C -0.934 174.910 176.300 -0.759 0.000 1.020 41 R CA -0.891 54.954 56.100 -0.424 0.000 0.899 41 R CB 1.287 31.433 30.300 -0.257 0.000 1.205 41 R HN 0.883 nan 8.270 nan 0.000 0.450 42 D N -0.276 119.940 120.400 -0.306 0.000 2.440 42 D HA -0.011 4.792 4.640 0.270 0.000 0.269 42 D C 0.521 176.715 176.300 -0.176 0.000 1.249 42 D CA -0.320 53.547 54.000 -0.221 0.000 1.055 42 D CB 0.433 41.188 40.800 -0.075 0.000 1.104 42 D HN 0.425 nan 8.370 nan 0.000 0.561 43 D N -1.988 118.349 120.400 -0.104 0.000 2.309 43 D HA -0.099 4.703 4.640 0.270 0.000 0.212 43 D C 0.720 176.993 176.300 -0.045 0.000 0.968 43 D CA 0.936 54.894 54.000 -0.069 0.000 0.882 43 D CB -0.207 40.564 40.800 -0.048 0.000 0.918 43 D HN 0.408 nan 8.370 nan 0.000 0.503 44 N N -1.164 117.515 118.700 -0.034 0.000 2.280 44 N HA 0.197 5.100 4.740 0.270 0.000 0.192 44 N C 0.776 176.281 175.510 -0.007 0.000 1.109 44 N CA 0.399 53.443 53.050 -0.010 0.000 0.855 44 N CB 1.030 39.521 38.487 0.006 0.000 0.974 44 N HN 0.099 nan 8.380 nan 0.000 0.482 45 G N 0.981 109.761 108.800 -0.034 0.000 2.198 45 G HA2 -0.305 3.818 3.960 0.270 0.000 0.257 45 G HA3 -0.305 3.818 3.960 0.270 0.000 0.257 45 G C -0.280 174.614 174.900 -0.011 0.000 1.042 45 G CA 0.215 45.297 45.100 -0.030 0.000 0.791 45 G HN 0.277 nan 8.290 nan 0.000 0.502 46 K N -0.064 120.334 120.400 -0.004 0.000 2.328 46 K HA 0.599 5.081 4.320 0.270 0.000 0.246 46 K C -2.582 174.059 176.600 0.069 0.000 0.955 46 K CA -2.403 53.905 56.287 0.035 0.000 0.817 46 K CB 2.185 34.721 32.500 0.060 0.000 1.208 46 K HN -0.050 nan 8.250 nan 0.000 0.432 47 P HA -0.063 nan 4.420 nan 0.000 0.269 47 P C -1.536 175.929 177.300 0.275 0.000 1.215 47 P CA 0.080 63.260 63.100 0.133 0.000 0.780 47 P CB 0.246 31.988 31.700 0.070 0.000 0.898 48 Y N 1.869 122.292 120.300 0.204 0.000 2.322 48 Y HA 0.426 5.137 4.550 0.267 0.000 0.324 48 Y C -1.398 174.634 175.900 0.221 0.000 1.027 48 Y CA -0.974 57.266 58.100 0.233 0.000 1.179 48 Y CB 1.037 39.701 38.460 0.341 0.000 1.136 48 Y HN 0.017 nan 8.280 nan 0.000 0.449 49 V N 7.526 127.303 119.914 -0.230 0.000 2.406 49 V HA 0.207 4.489 4.120 0.270 0.000 0.272 49 V C 0.029 175.774 176.094 -0.583 0.000 1.043 49 V CA -0.629 61.517 62.300 -0.258 0.000 0.915 49 V CB 0.610 32.378 31.823 -0.093 0.000 0.988 49 V HN 0.614 nan 8.190 nan 0.000 0.466 50 L N 4.644 125.566 121.223 -0.501 0.000 2.482 50 L HA 0.171 4.674 4.340 0.270 0.000 0.273 50 L C 1.771 178.541 176.870 -0.167 0.000 1.228 50 L CA 0.668 55.269 54.840 -0.399 0.000 0.827 50 L CB -0.085 41.919 42.059 -0.093 0.000 1.099 50 L HN 0.531 nan 8.230 nan 0.000 0.494 51 N N 0.562 119.232 118.700 -0.050 0.000 2.142 51 N HA -0.136 4.766 4.740 0.270 0.000 0.186 51 N C 1.702 177.223 175.510 0.019 0.000 1.023 51 N CA 1.650 54.708 53.050 0.014 0.000 0.852 51 N CB -0.138 38.391 38.487 0.070 0.000 0.998 51 N HN 0.908 nan 8.380 nan 0.000 0.424 52 C N -0.650 118.677 119.300 0.045 0.000 2.437 52 C HA 0.153 4.776 4.460 0.270 0.000 0.283 52 C C 2.608 177.595 174.990 -0.006 0.000 1.424 52 C CA -0.281 58.764 59.018 0.045 0.000 1.782 52 C CB -1.245 26.563 27.740 0.113 0.000 1.833 52 C HN 0.046 nan 8.230 nan 0.000 0.532 53 V N 1.390 121.286 119.914 -0.030 0.000 2.346 53 V HA -0.084 4.198 4.120 0.270 0.000 0.244 53 V C 3.034 179.098 176.094 -0.049 0.000 1.037 53 V CA 1.646 63.909 62.300 -0.061 0.000 1.029 53 V CB -0.639 31.137 31.823 -0.078 0.000 0.663 53 V HN 0.377 nan 8.190 nan 0.000 0.454 54 R N 0.806 121.283 120.500 -0.039 0.000 2.091 54 R HA -0.139 4.364 4.340 0.270 0.000 0.238 54 R C 2.213 178.502 176.300 -0.019 0.000 1.136 54 R CA 1.444 57.528 56.100 -0.026 0.000 0.959 54 R CB -0.643 29.648 30.300 -0.016 0.000 0.856 54 R HN 0.539 nan 8.270 nan 0.000 0.437 55 K N 0.123 120.515 120.400 -0.013 0.000 2.025 55 K HA -0.001 4.481 4.320 0.270 0.000 0.207 55 K C 2.190 178.779 176.600 -0.018 0.000 1.049 55 K CA 1.327 57.610 56.287 -0.007 0.000 0.933 55 K CB -0.214 32.289 32.500 0.005 0.000 0.714 55 K HN 0.115 nan 8.250 nan 0.000 0.438 56 A N 1.826 124.629 122.820 -0.029 0.000 1.883 56 A HA -0.248 4.234 4.320 0.270 0.000 0.217 56 A C 2.035 179.593 177.584 -0.043 0.000 1.186 56 A CA 1.669 53.680 52.037 -0.043 0.000 0.624 56 A CB -0.527 18.432 19.000 -0.069 0.000 0.822 56 A HN 0.304 nan 8.150 nan 0.000 0.444 57 E N -0.566 119.607 120.200 -0.045 0.000 2.070 57 E HA -0.193 4.319 4.350 0.270 0.000 0.197 57 E C 2.330 178.911 176.600 -0.031 0.000 1.004 57 E CA 1.094 57.469 56.400 -0.042 0.000 0.805 57 E CB -0.282 29.395 29.700 -0.039 0.000 0.744 57 E HN 0.614 nan 8.360 nan 0.000 0.451 58 A N 0.599 123.405 122.820 -0.023 0.000 1.940 58 A HA -0.210 4.272 4.320 0.270 0.000 0.219 58 A C 2.099 179.673 177.584 -0.016 0.000 1.176 58 A CA 1.483 53.510 52.037 -0.016 0.000 0.631 58 A CB -0.422 18.571 19.000 -0.010 0.000 0.814 58 A HN 0.191 nan 8.150 nan 0.000 0.446 59 M N -1.048 118.541 119.600 -0.019 0.000 2.132 59 M HA -0.050 4.592 4.480 0.270 0.000 0.263 59 M C 2.024 178.312 176.300 -0.021 0.000 1.065 59 M CA 1.389 56.678 55.300 -0.017 0.000 1.122 59 M CB -0.370 32.219 32.600 -0.018 0.000 1.365 59 M HN 0.405 nan 8.290 nan 0.000 0.411 60 I N -0.139 120.415 120.570 -0.027 0.000 2.226 60 I HA -0.266 4.066 4.170 0.270 0.000 0.245 60 I C 2.617 178.719 176.117 -0.025 0.000 1.100 60 I CA 1.287 62.569 61.300 -0.030 0.000 1.374 60 I CB -0.459 37.518 38.000 -0.039 0.000 1.057 60 I HN 0.246 nan 8.210 nan 0.000 0.413 61 A N 0.595 123.401 122.820 -0.023 0.000 1.877 61 A HA -0.196 4.287 4.320 0.270 0.000 0.216 61 A C 2.541 180.116 177.584 -0.016 0.000 1.186 61 A CA 1.897 53.922 52.037 -0.020 0.000 0.620 61 A CB -1.004 17.986 19.000 -0.018 0.000 0.822 61 A HN 0.423 nan 8.150 nan 0.000 0.443 62 A N -0.285 122.527 122.820 -0.014 0.000 1.940 62 A HA -0.186 4.296 4.320 0.270 0.000 0.219 62 A C 2.046 179.624 177.584 -0.011 0.000 1.176 62 A CA 1.838 53.868 52.037 -0.011 0.000 0.631 62 A CB -0.420 18.575 19.000 -0.009 0.000 0.814 62 A HN 0.540 nan 8.150 nan 0.000 0.446 63 K N -0.636 119.756 120.400 -0.013 0.000 2.486 63 K HA -0.015 4.467 4.320 0.270 0.000 0.194 63 K C -0.225 176.366 176.600 -0.014 0.000 1.033 63 K CA 0.252 56.531 56.287 -0.013 0.000 1.004 63 K CB 0.018 32.509 32.500 -0.014 0.000 0.798 63 K HN 0.271 nan 8.250 nan 0.000 0.495 67 D N 0.824 121.208 120.400 -0.027 0.000 2.411 67 D HA 0.324 5.127 4.640 0.270 0.000 0.251 67 D C -0.320 175.956 176.300 -0.040 0.000 1.201 67 D CA -0.334 53.645 54.000 -0.034 0.000 0.996 67 D CB 0.817 41.596 40.800 -0.035 0.000 1.101 67 D HN 0.582 nan 8.370 nan 0.000 0.504 68 K N -0.530 119.837 120.400 -0.054 0.000 2.593 68 K HA 0.125 4.607 4.320 0.270 0.000 0.208 68 K C -0.373 176.172 176.600 -0.092 0.000 1.051 68 K CA -0.490 55.759 56.287 -0.063 0.000 1.111 68 K CB 0.487 32.948 32.500 -0.065 0.000 0.849 68 K HN 0.333 nan 8.250 nan 0.000 0.479 69 E N 0.545 120.698 120.200 -0.078 0.000 2.404 69 E HA -0.014 4.498 4.350 0.270 0.000 0.261 69 E C -0.123 176.464 176.600 -0.022 0.000 1.074 69 E CA 0.116 56.456 56.400 -0.100 0.000 0.917 69 E CB 0.306 29.975 29.700 -0.051 0.000 0.965 69 E HN 0.028 nan 8.360 nan 0.000 0.433 70 Y N 0.761 121.062 120.300 0.001 0.000 2.702 70 Y HA -0.066 4.646 4.550 0.270 0.000 0.336 70 Y C 1.014 176.919 175.900 0.008 0.000 1.235 70 Y CA 0.354 58.459 58.100 0.007 0.000 1.492 70 Y CB 0.051 38.517 38.460 0.011 0.000 1.308 70 Y HN 0.248 nan 8.280 nan 0.000 0.589 71 L N 5.557 126.898 121.223 0.197 0.000 2.399 71 L HA 0.360 4.863 4.340 0.270 0.000 0.265 71 L C -1.892 175.032 176.870 0.089 0.000 1.089 71 L CA -2.004 52.901 54.840 0.109 0.000 0.802 71 L CB 0.934 43.041 42.059 0.080 0.000 1.180 71 L HN 0.436 nan 8.230 nan 0.000 0.454 72 P HA 0.049 nan 4.420 nan 0.000 0.270 72 P C 0.876 178.196 177.300 0.034 0.000 1.227 72 P CA -0.014 63.110 63.100 0.039 0.000 0.788 72 P CB 0.613 32.336 31.700 0.038 0.000 0.926 73 I N 0.750 121.323 120.570 0.005 0.000 2.151 73 I HA -0.314 4.018 4.170 0.270 0.000 0.243 73 I C 2.053 178.194 176.117 0.039 0.000 1.080 73 I CA 2.196 63.493 61.300 -0.006 0.000 1.339 73 I CB -0.775 37.199 38.000 -0.043 0.000 1.039 73 I HN 0.348 nan 8.210 nan 0.000 0.409 74 A N 0.327 123.174 122.820 0.045 0.000 2.239 74 A HA 0.363 4.845 4.320 0.270 0.000 0.209 74 A C 1.277 178.931 177.584 0.117 0.000 1.171 74 A CA 0.892 52.974 52.037 0.075 0.000 0.768 74 A CB -0.883 18.145 19.000 0.046 0.000 0.790 74 A HN 0.634 nan 8.150 nan 0.000 0.478 75 G N -1.562 107.304 108.800 0.111 0.000 2.582 75 G HA2 0.050 4.172 3.960 0.270 0.000 0.222 75 G HA3 0.050 4.172 3.960 0.270 0.000 0.222 75 G C -0.449 174.519 174.900 0.114 0.000 1.311 75 G CA -0.342 44.833 45.100 0.124 0.000 0.915 75 G HN 1.094 nan 8.290 nan 0.000 0.528 76 L N 1.421 122.720 121.223 0.125 0.000 2.530 76 L HA 0.596 5.098 4.340 0.270 0.000 0.273 76 L C 2.034 178.996 176.870 0.153 0.000 1.141 76 L CA 1.423 56.332 54.840 0.115 0.000 0.905 76 L CB 0.438 42.545 42.059 0.081 0.000 1.202 76 L HN 1.707 nan 8.230 nan 0.000 0.473 77 A N 3.250 126.128 122.820 0.097 0.000 1.978 77 A HA -0.180 4.303 4.320 0.270 0.000 0.220 77 A C 1.713 179.343 177.584 0.078 0.000 1.170 77 A CA 1.837 53.921 52.037 0.079 0.000 0.636 77 A CB -0.460 18.569 19.000 0.047 0.000 0.810 77 A HN 0.837 nan 8.150 nan 0.000 0.448 78 D N -1.648 118.801 120.400 0.081 0.000 2.224 78 D HA -0.046 4.756 4.640 0.270 0.000 0.205 78 D C 1.444 177.787 176.300 0.071 0.000 0.965 78 D CA 0.884 54.922 54.000 0.064 0.000 0.852 78 D CB -0.268 40.562 40.800 0.049 0.000 0.947 78 D HN 0.572 nan 8.370 nan 0.000 0.494 79 F N 1.197 121.128 119.950 -0.032 0.000 2.219 79 F HA -0.115 4.574 4.527 0.270 0.000 0.294 79 F C 2.427 178.218 175.800 -0.014 0.000 1.086 79 F CA 1.732 59.692 58.000 -0.068 0.000 1.330 79 F CB -0.531 38.406 39.000 -0.105 0.000 1.047 79 F HN -0.057 nan 8.300 nan 0.000 0.495 80 T N -0.801 113.683 114.554 -0.117 0.000 2.708 80 T HA -0.203 4.309 4.350 0.270 0.000 0.266 80 T C 2.299 176.951 174.700 -0.079 0.000 1.037 80 T CA 1.387 63.401 62.100 -0.144 0.000 1.146 80 T CB -0.761 68.143 68.868 0.059 0.000 0.865 80 T HN 0.362 nan 8.240 nan 0.000 0.435 81 R N 1.456 121.971 120.500 0.026 0.000 2.083 81 R HA -0.034 4.468 4.340 0.270 0.000 0.237 81 R C 2.752 179.087 176.300 0.059 0.000 1.137 81 R CA 1.686 57.870 56.100 0.139 0.000 0.951 81 R CB -0.950 29.439 30.300 0.149 0.000 0.851 81 R HN 0.526 nan 8.270 nan 0.000 0.434 82 A N -0.023 122.759 122.820 -0.063 0.000 1.972 82 A HA -0.116 4.366 4.320 0.270 0.000 0.219 82 A C 2.236 179.701 177.584 -0.198 0.000 1.169 82 A CA 1.797 53.760 52.037 -0.125 0.000 0.635 82 A CB -0.416 18.505 19.000 -0.131 0.000 0.810 82 A HN 0.425 nan 8.150 nan 0.000 0.446 83 S N -0.460 115.053 115.700 -0.312 0.000 2.368 83 S HA 0.002 4.635 4.470 0.270 0.000 0.224 83 S C 2.332 176.811 174.600 -0.202 0.000 1.029 83 S CA 1.119 59.153 58.200 -0.276 0.000 0.988 83 S CB -0.389 62.537 63.200 -0.456 0.000 0.838 83 S HN 0.788 nan 8.310 nan 0.000 0.462 84 A N 1.203 123.900 122.820 -0.205 0.000 1.902 84 A HA -0.136 4.346 4.320 0.270 0.000 0.217 84 A C 2.006 179.348 177.584 -0.403 0.000 1.181 84 A CA 1.646 53.499 52.037 -0.308 0.000 0.623 84 A CB -0.610 18.086 19.000 -0.507 0.000 0.818 84 A HN 0.575 nan 8.150 nan 0.000 0.443 85 E N -0.675 119.246 120.200 -0.465 0.000 2.077 85 E HA -0.201 4.311 4.350 0.270 0.000 0.193 85 E C 1.920 178.252 176.600 -0.447 0.000 0.989 85 E CA 1.288 57.199 56.400 -0.814 0.000 0.800 85 E CB -0.178 29.054 29.700 -0.780 0.000 0.746 85 E HN 0.458 nan 8.360 nan 0.000 0.452 86 L N 0.722 121.793 121.223 -0.254 0.000 2.012 86 L HA -0.147 4.355 4.340 0.270 0.000 0.210 86 L C 2.163 178.946 176.870 -0.146 0.000 1.073 86 L CA 2.315 57.082 54.840 -0.122 0.000 0.748 86 L CB -0.676 41.381 42.059 -0.004 0.000 0.891 86 L HN 0.139 nan 8.230 nan 0.000 0.431 87 A N -0.783 121.924 122.820 -0.189 0.000 1.854 87 A HA -0.062 4.420 4.320 0.270 0.000 0.214 87 A C 2.215 179.660 177.584 -0.230 0.000 1.192 87 A CA 1.734 53.653 52.037 -0.197 0.000 0.611 87 A CB -0.764 18.115 19.000 -0.201 0.000 0.832 87 A HN 0.466 nan 8.150 nan 0.000 0.442 88 L N -1.384 119.675 121.223 -0.274 0.000 2.179 88 L HA 0.243 4.745 4.340 0.270 0.000 0.208 88 L C 1.243 177.971 176.870 -0.237 0.000 1.096 88 L CA 0.609 55.297 54.840 -0.254 0.000 0.779 88 L CB -0.836 41.072 42.059 -0.251 0.000 0.922 88 L HN 0.651 nan 8.230 nan 0.000 0.443 89 G N 0.425 109.048 108.800 -0.295 0.000 2.697 89 G HA2 -0.161 3.961 3.960 0.270 0.000 0.686 89 G HA3 -0.161 3.961 3.960 0.270 0.000 0.686 89 G C 0.379 175.078 174.900 -0.335 0.000 1.179 89 G CA -0.078 44.876 45.100 -0.243 0.000 0.765 89 G HN 0.372 nan 8.290 nan 0.000 0.649 90 E N 0.694 120.720 120.200 -0.290 0.000 2.058 90 E HA -0.168 4.344 4.350 0.270 0.000 0.194 90 E C 1.462 178.021 176.600 -0.067 0.000 0.997 90 E CA 1.299 57.540 56.400 -0.265 0.000 0.801 90 E CB -0.072 29.541 29.700 -0.145 0.000 0.746 90 E HN 0.414 nan 8.360 nan 0.000 0.450 91 N N 1.232 119.910 118.700 -0.036 0.000 2.322 91 N HA -0.011 4.891 4.740 0.270 0.000 0.194 91 N C 0.055 175.581 175.510 0.027 0.000 1.126 91 N CA 0.213 53.274 53.050 0.019 0.000 0.845 91 N CB 0.612 39.106 38.487 0.011 0.000 0.976 91 N HN 0.071 nan 8.380 nan 0.000 0.475 92 S N 1.174 116.883 115.700 0.014 0.000 2.533 92 S HA -0.032 4.600 4.470 0.270 0.000 0.282 92 S C 1.404 176.049 174.600 0.074 0.000 1.304 92 S CA -0.398 57.810 58.200 0.014 0.000 1.063 92 S CB 1.365 64.547 63.200 -0.030 0.000 0.881 92 S HN 0.202 nan 8.310 nan 0.000 0.493 93 E N 4.641 124.863 120.200 0.036 0.000 2.110 93 E HA -0.171 4.342 4.350 0.270 0.000 0.193 93 E C 1.993 178.624 176.600 0.051 0.000 0.988 93 E CA 1.571 57.992 56.400 0.036 0.000 0.804 93 E CB -0.678 29.029 29.700 0.010 0.000 0.745 93 E HN 0.853 nan 8.360 nan 0.000 0.458 94 A N 0.772 123.623 122.820 0.051 0.000 1.892 94 A HA -0.206 4.276 4.320 0.270 0.000 0.218 94 A C 2.168 179.841 177.584 0.149 0.000 1.188 94 A CA 1.660 53.741 52.037 0.073 0.000 0.631 94 A CB -1.101 17.919 19.000 0.034 0.000 0.822 94 A HN 0.446 nan 8.150 nan 0.000 0.447 95 F N 0.372 120.307 119.950 -0.025 0.000 2.084 95 F HA -0.086 4.607 4.527 0.275 0.000 0.296 95 F C 2.205 178.054 175.800 0.081 0.000 1.111 95 F CA 2.152 60.127 58.000 -0.041 0.000 1.224 95 F CB -0.184 38.710 39.000 -0.177 0.000 0.991 95 F HN 0.089 nan 8.300 nan 0.000 0.471 96 K N -0.237 120.189 120.400 0.043 0.000 2.211 96 K HA -0.117 4.365 4.320 0.270 0.000 0.203 96 K C 2.145 178.696 176.600 -0.083 0.000 1.050 96 K CA 1.345 57.606 56.287 -0.045 0.000 0.945 96 K CB -0.281 32.259 32.500 0.066 0.000 0.732 96 K HN 0.393 nan 8.250 nan 0.000 0.451 97 S N -0.457 115.220 115.700 -0.039 0.000 2.562 97 S HA 0.039 4.671 4.470 0.270 0.000 0.221 97 S C 1.233 175.790 174.600 -0.071 0.000 0.975 97 S CA 0.451 58.627 58.200 -0.040 0.000 0.918 97 S CB 0.102 63.294 63.200 -0.013 0.000 0.772 97 S HN 0.364 nan 8.310 nan 0.000 0.531 98 G N 3.176 111.926 108.800 -0.084 0.000 2.323 98 G HA2 -0.321 3.801 3.960 0.270 0.000 0.292 98 G HA3 -0.321 3.801 3.960 0.270 0.000 0.292 98 G C 0.451 175.238 174.900 -0.189 0.000 1.040 98 G CA 0.405 45.407 45.100 -0.164 0.000 0.942 98 G HN 0.832 nan 8.290 nan 0.000 0.506 99 R N -0.723 119.759 120.500 -0.031 0.000 2.586 99 R HA 0.388 4.890 4.340 0.270 0.000 0.306 99 R C 0.392 176.683 176.300 -0.016 0.000 1.079 99 R CA -0.098 55.972 56.100 -0.050 0.000 1.083 99 R CB -0.032 30.260 30.300 -0.013 0.000 1.306 99 R HN 0.772 nan 8.270 nan 0.000 0.567 100 Y N -2.200 118.044 120.300 -0.094 0.000 2.587 100 Y HA 0.710 5.425 4.550 0.276 0.000 0.337 100 Y C -0.984 174.846 175.900 -0.116 0.000 1.065 100 Y CA -1.779 56.260 58.100 -0.102 0.000 1.126 100 Y CB 1.529 39.943 38.460 -0.078 0.000 1.279 100 Y HN -0.188 nan 8.280 nan 0.000 0.489 101 V N 1.883 121.689 119.914 -0.179 0.000 2.623 101 V HA 0.672 4.954 4.120 0.270 0.000 0.304 101 V C -1.334 174.726 176.094 -0.057 0.000 1.054 101 V CA -0.127 62.033 62.300 -0.234 0.000 0.882 101 V CB 1.753 33.447 31.823 -0.216 0.000 1.002 101 V HN 1.047 nan 8.190 nan 0.000 0.424 102 T N 6.409 120.977 114.554 0.024 0.000 2.824 102 T HA 0.664 5.176 4.350 0.270 0.000 0.282 102 T C -0.588 174.147 174.700 0.058 0.000 0.993 102 T CA -0.333 61.805 62.100 0.064 0.000 0.967 102 T CB 1.489 70.445 68.868 0.148 0.000 0.960 102 T HN 1.221 nan 8.240 nan 0.000 0.441 103 V N 1.709 121.681 119.914 0.097 0.000 2.680 103 V HA 0.649 4.931 4.120 0.270 0.000 0.309 103 V C -0.342 175.894 176.094 0.237 0.000 1.052 103 V CA -1.121 61.272 62.300 0.155 0.000 0.908 103 V CB 1.854 33.767 31.823 0.151 0.000 1.001 103 V HN 0.912 nan 8.190 nan 0.000 0.431 104 Q N 2.097 122.056 119.800 0.266 0.000 2.327 104 Q HA 0.625 5.127 4.340 0.270 0.000 0.254 104 Q C 0.038 176.203 176.000 0.274 0.000 0.952 104 Q CA 0.381 56.388 55.803 0.340 0.000 0.884 104 Q CB 1.244 30.159 28.738 0.294 0.000 1.224 104 Q HN 1.247 nan 8.270 nan 0.000 0.422 105 G N 2.584 111.532 108.800 0.246 0.000 2.605 105 G HA2 0.434 4.557 3.960 0.270 0.000 0.296 105 G HA3 0.434 4.557 3.960 0.270 0.000 0.296 105 G C -0.792 174.136 174.900 0.047 0.000 1.304 105 G CA -0.755 44.453 45.100 0.180 0.000 0.941 105 G HN 0.621 nan 8.290 nan 0.000 0.475 106 I N 2.136 122.667 120.570 -0.065 0.000 2.366 106 I HA 0.213 4.545 4.170 0.270 0.000 0.302 106 I C 1.220 177.315 176.117 -0.037 0.000 1.194 106 I CA 0.323 61.543 61.300 -0.132 0.000 1.667 106 I CB -1.379 36.471 38.000 -0.250 0.000 1.501 106 I HN 0.636 nan 8.210 nan 0.000 0.776 107 S N 3.628 119.328 115.700 -0.000 0.000 3.387 107 S HA -0.189 4.444 4.470 0.270 0.000 0.633 107 S C 1.570 176.200 174.600 0.049 0.000 2.641 107 S CA 0.933 59.148 58.200 0.026 0.000 2.931 107 S CB -1.138 62.056 63.200 -0.009 0.000 0.327 107 S HN 0.742 nan 8.310 nan 0.000 1.716 108 G N -0.226 108.576 108.800 0.003 0.000 2.394 108 G HA2 -0.023 4.100 3.960 0.270 0.000 0.215 108 G HA3 -0.023 4.100 3.960 0.270 0.000 0.215 108 G C 1.402 176.341 174.900 0.065 0.000 1.165 108 G CA 1.680 46.780 45.100 0.001 0.000 0.784 108 G HN 0.840 nan 8.290 nan 0.000 0.535 109 T N 1.194 115.797 114.554 0.082 0.000 2.652 109 T HA -0.092 4.421 4.350 0.270 0.000 0.267 109 T C 2.504 177.253 174.700 0.081 0.000 1.039 109 T CA 1.617 63.809 62.100 0.153 0.000 1.153 109 T CB -0.784 68.193 68.868 0.182 0.000 0.863 109 T HN 0.340 nan 8.240 nan 0.000 0.428 110 G N 1.035 109.863 108.800 0.048 0.000 2.440 110 G HA2 -0.212 3.910 3.960 0.270 0.000 0.218 110 G HA3 -0.212 3.910 3.960 0.270 0.000 0.218 110 G C 1.906 176.845 174.900 0.064 0.000 1.154 110 G CA 1.172 46.292 45.100 0.033 0.000 0.767 110 G HN 0.508 nan 8.290 nan 0.000 0.552 111 S N 0.384 116.145 115.700 0.101 0.000 2.382 111 S HA -0.019 4.613 4.470 0.270 0.000 0.228 111 S C 2.283 176.948 174.600 0.109 0.000 1.027 111 S CA 0.816 59.112 58.200 0.160 0.000 0.991 111 S CB -0.225 63.122 63.200 0.245 0.000 0.823 111 S HN 0.311 nan 8.310 nan 0.000 0.469 112 L N 0.683 121.974 121.223 0.114 0.000 2.027 112 L HA -0.101 4.402 4.340 0.270 0.000 0.206 112 L C 2.738 179.544 176.870 -0.106 0.000 1.074 112 L CA 1.238 56.126 54.840 0.080 0.000 0.745 112 L CB -0.344 41.758 42.059 0.072 0.000 0.898 112 L HN 0.177 nan 8.230 nan 0.000 0.433 113 R N -0.031 120.403 120.500 -0.110 0.000 2.083 113 R HA -0.147 4.355 4.340 0.270 0.000 0.237 113 R C 2.067 178.294 176.300 -0.121 0.000 1.137 113 R CA 1.771 57.788 56.100 -0.139 0.000 0.951 113 R CB -0.961 29.296 30.300 -0.071 0.000 0.851 113 R HN 0.111 nan 8.270 nan 0.000 0.434 114 V N -0.016 119.829 119.914 -0.115 0.000 2.287 114 V HA -0.186 4.096 4.120 0.270 0.000 0.248 114 V C 2.246 178.138 176.094 -0.336 0.000 1.053 114 V CA 2.208 64.420 62.300 -0.147 0.000 1.027 114 V CB -1.107 30.660 31.823 -0.094 0.000 0.646 114 V HN 0.667 nan 8.190 nan 0.000 0.447 115 G N -0.742 107.621 108.800 -0.728 0.000 2.422 115 G HA2 -0.190 3.932 3.960 0.270 0.000 0.218 115 G HA3 -0.190 3.932 3.960 0.270 0.000 0.218 115 G C 1.733 176.620 174.900 -0.022 0.000 1.146 115 G CA 0.990 45.515 45.100 -0.958 0.000 0.769 115 G HN 0.621 nan 8.290 nan 0.000 0.547 116 A N 0.984 123.807 122.820 0.005 0.000 1.930 116 A HA -0.013 4.470 4.320 0.270 0.000 0.217 116 A C 2.194 179.842 177.584 0.106 0.000 1.175 116 A CA 1.836 53.930 52.037 0.096 0.000 0.627 116 A CB -0.391 18.442 19.000 -0.277 0.000 0.815 116 A HN 0.387 nan 8.150 nan 0.000 0.443 117 N N -1.391 117.338 118.700 0.048 0.000 2.270 117 N HA -0.047 4.856 4.740 0.270 0.000 0.181 117 N C 1.272 176.861 175.510 0.131 0.000 1.016 117 N CA 1.241 54.328 53.050 0.062 0.000 0.870 117 N CB -0.342 38.165 38.487 0.034 0.000 0.979 117 N HN 0.527 nan 8.380 nan 0.000 0.431 118 F N 0.936 120.924 119.950 0.064 0.000 2.186 118 F HA 0.037 4.726 4.527 0.270 0.000 0.299 118 F C 1.530 177.508 175.800 0.297 0.000 1.090 118 F CA 1.046 59.176 58.000 0.218 0.000 1.307 118 F CB -0.062 39.066 39.000 0.213 0.000 1.019 118 F HN -0.034 nan 8.300 nan 0.000 0.489 119 L N -0.227 121.102 121.223 0.176 0.000 2.072 119 L HA -0.162 4.340 4.340 0.270 0.000 0.205 119 L C 2.650 179.587 176.870 0.112 0.000 1.079 119 L CA 1.111 56.047 54.840 0.161 0.000 0.752 119 L CB -1.065 41.143 42.059 0.248 0.000 0.906 119 L HN 0.176 nan 8.230 nan 0.000 0.436 120 Q N 0.969 120.821 119.800 0.087 0.000 2.045 120 Q HA -0.285 4.217 4.340 0.270 0.000 0.206 120 Q C 2.345 178.283 176.000 -0.103 0.000 0.991 120 Q CA 2.006 57.825 55.803 0.026 0.000 0.851 120 Q CB -0.099 28.652 28.738 0.022 0.000 0.911 120 Q HN 0.384 nan 8.270 nan 0.000 0.418 121 R N -1.341 119.011 120.500 -0.246 0.000 2.062 121 R HA -0.111 4.392 4.340 0.270 0.000 0.231 121 R C 2.037 177.868 176.300 -0.781 0.000 1.136 121 R CA 1.861 57.607 56.100 -0.591 0.000 0.948 121 R CB -0.088 29.670 30.300 -0.903 0.000 0.845 121 R HN 0.234 nan 8.270 nan 0.000 0.430 122 F N -2.009 117.786 119.950 -0.259 0.000 2.717 122 F HA 0.176 4.864 4.527 0.269 0.000 0.295 122 F C 0.452 176.172 175.800 -0.133 0.000 1.117 122 F CA -0.465 57.372 58.000 -0.272 0.000 1.361 122 F CB 0.174 38.880 39.000 -0.490 0.000 1.112 122 F HN -0.116 nan 8.300 nan 0.000 0.594 123 F N 4.050 123.968 119.950 -0.052 0.000 2.567 123 F HA 0.187 4.878 4.527 0.274 0.000 0.352 123 F C 1.713 177.483 175.800 -0.049 0.000 1.229 123 F CA -1.128 56.912 58.000 0.068 0.000 1.228 123 F CB -0.140 38.969 39.000 0.182 0.000 1.568 123 F HN -0.014 nan 8.300 nan 0.000 0.634 124 K N 1.957 122.036 120.400 -0.535 0.000 2.209 124 K HA -0.202 4.281 4.320 0.270 0.000 0.204 124 K C 1.267 177.504 176.600 -0.606 0.000 1.048 124 K CA 1.709 57.625 56.287 -0.619 0.000 0.940 124 K CB -0.630 31.457 32.500 -0.688 0.000 0.729 124 K HN 0.452 nan 8.250 nan 0.000 0.451 125 F N 1.250 120.890 119.950 -0.517 0.000 2.451 125 F HA 0.090 4.780 4.527 0.271 0.000 0.299 125 F C 1.272 176.990 175.800 -0.136 0.000 1.101 125 F CA 0.174 57.930 58.000 -0.407 0.000 1.436 125 F CB -0.418 38.288 39.000 -0.491 0.000 1.074 125 F HN 0.153 nan 8.300 nan 0.000 0.553 134 Y N 4.781 125.047 120.300 -0.058 0.000 2.353 134 Y HA 0.733 5.444 4.550 0.269 0.000 0.340 134 Y C 0.222 176.174 175.900 0.087 0.000 0.972 134 Y CA -0.484 57.660 58.100 0.073 0.000 1.157 134 Y CB 1.550 40.127 38.460 0.196 0.000 1.157 134 Y HN 0.484 nan 8.280 nan 0.000 0.495 135 L N 6.568 127.822 121.223 0.052 0.000 2.331 135 L HA 0.565 5.068 4.340 0.270 0.000 0.275 135 L C -2.257 174.329 176.870 -0.474 0.000 1.022 135 L CA -2.362 52.413 54.840 -0.108 0.000 0.812 135 L CB 1.946 43.948 42.059 -0.094 0.000 1.257 135 L HN 0.372 nan 8.230 nan 0.000 0.435 136 P HA 0.097 nan 4.420 nan 0.000 0.272 136 P C -1.325 175.754 177.300 -0.368 0.000 1.230 136 P CA -0.405 62.077 63.100 -1.031 0.000 0.788 136 P CB 0.810 32.057 31.700 -0.756 0.000 0.949 137 K N 2.532 122.816 120.400 -0.193 0.000 2.316 137 K HA 0.413 4.895 4.320 0.270 0.000 0.267 137 K C -2.126 174.529 176.600 0.093 0.000 1.025 137 K CA -1.709 54.569 56.287 -0.015 0.000 0.896 137 K CB 1.270 33.788 32.500 0.031 0.000 1.124 137 K HN 0.415 nan 8.250 nan 0.000 0.451 138 P HA 0.302 nan 4.420 nan 0.000 0.289 138 P C -0.800 176.515 177.300 0.026 0.000 1.300 138 P CA -0.711 62.403 63.100 0.024 0.000 0.828 138 P CB 1.698 33.399 31.700 0.001 0.000 1.235 139 S N -1.529 114.189 115.700 0.030 0.000 2.704 139 S HA 0.510 5.142 4.470 0.270 0.000 0.296 139 S C -1.563 173.115 174.600 0.130 0.000 1.138 139 S CA -0.649 57.608 58.200 0.096 0.000 0.875 139 S CB 0.210 63.561 63.200 0.251 0.000 1.151 139 S HN 0.438 nan 8.310 nan 0.000 0.500 140 W N 2.718 124.003 121.300 -0.025 0.000 2.295 140 W HA 0.335 5.165 4.660 0.284 0.000 0.335 140 W C 1.296 177.722 176.519 -0.155 0.000 1.351 140 W CA 0.134 57.369 57.345 -0.184 0.000 1.273 140 W CB -0.252 28.979 29.460 -0.382 0.000 1.214 140 W HN 0.821 nan 8.180 nan 0.000 0.563 141 G N 3.974 112.567 108.800 -0.345 0.000 2.505 141 G HA2 -0.440 3.682 3.960 0.270 0.000 0.220 141 G HA3 -0.440 3.682 3.960 0.270 0.000 0.220 141 G C 1.425 175.962 174.900 -0.605 0.000 1.145 141 G CA 1.369 46.233 45.100 -0.394 0.000 0.761 141 G HN 0.601 nan 8.290 nan 0.000 0.571 142 N N 0.170 118.106 118.700 -1.274 0.000 2.364 142 N HA -0.065 4.837 4.740 0.270 0.000 0.183 142 N C 1.811 176.884 175.510 -0.729 0.000 1.022 142 N CA 0.913 53.218 53.050 -1.243 0.000 0.883 142 N CB -0.432 36.984 38.487 -1.785 0.000 0.965 142 N HN 0.650 nan 8.380 nan 0.000 0.438 143 H N -1.542 117.260 119.070 -0.446 0.000 2.422 143 H HA -0.084 4.631 4.556 0.265 0.000 0.298 143 H C 1.610 176.977 175.328 0.065 0.000 1.098 143 H CA 1.648 57.696 56.048 -0.002 0.000 1.315 143 H CB 0.129 29.999 29.762 0.181 0.000 1.382 143 H HN 0.206 nan 8.280 nan 0.000 0.523 144 T N 1.194 115.789 114.554 0.069 0.000 2.614 144 T HA -0.109 4.404 4.350 0.270 0.000 0.263 144 T C -0.634 174.090 174.700 0.040 0.000 1.055 144 T CA 1.617 63.751 62.100 0.057 0.000 1.162 144 T CB -0.982 67.885 68.868 -0.002 0.000 0.863 144 T HN 0.392 nan 8.240 nan 0.000 0.414 145 P HA 0.042 nan 4.420 nan 0.000 0.218 145 P C 1.535 178.794 177.300 -0.067 0.000 1.149 145 P CA 0.930 63.994 63.100 -0.059 0.000 0.817 145 P CB -0.287 31.352 31.700 -0.102 0.000 0.785 146 I N -1.421 119.084 120.570 -0.108 0.000 2.099 146 I HA -0.276 4.056 4.170 0.270 0.000 0.239 146 I C 2.353 178.325 176.117 -0.242 0.000 1.066 146 I CA 1.756 62.932 61.300 -0.208 0.000 1.324 146 I CB -0.722 37.096 38.000 -0.303 0.000 1.037 146 I HN -0.170 nan 8.210 nan 0.000 0.401 147 F N 0.316 120.264 119.950 -0.003 0.000 2.163 147 F HA -0.119 4.568 4.527 0.267 0.000 0.297 147 F C 2.715 178.515 175.800 -0.000 0.000 1.094 147 F CA 1.260 59.262 58.000 0.003 0.000 1.290 147 F CB -0.577 38.420 39.000 -0.005 0.000 1.017 147 F HN -0.081 nan 8.300 nan 0.000 0.483 148 R N 0.712 121.295 120.500 0.139 0.000 2.073 148 R HA -0.169 4.334 4.340 0.270 0.000 0.234 148 R C 1.723 178.044 176.300 0.035 0.000 1.134 148 R CA 2.153 58.295 56.100 0.071 0.000 0.952 148 R CB -0.447 29.877 30.300 0.041 0.000 0.850 148 R HN 0.127 nan 8.270 nan 0.000 0.433 149 D N 0.416 120.818 120.400 0.003 0.000 2.144 149 D HA -0.126 4.676 4.640 0.270 0.000 0.199 149 D C 1.606 177.902 176.300 -0.007 0.000 0.984 149 D CA 1.480 55.472 54.000 -0.013 0.000 0.834 149 D CB -0.242 40.538 40.800 -0.033 0.000 0.955 149 D HN 0.423 nan 8.370 nan 0.000 0.465 150 A N -0.278 122.538 122.820 -0.007 0.000 2.172 150 A HA 0.276 4.758 4.320 0.270 0.000 0.216 150 A C 1.831 179.435 177.584 0.033 0.000 1.154 150 A CA 1.515 53.555 52.037 0.006 0.000 0.701 150 A CB -0.299 18.698 19.000 -0.005 0.000 0.789 150 A HN 0.315 nan 8.150 nan 0.000 0.465 151 G N -2.142 106.684 108.800 0.044 0.000 2.144 151 G HA2 -0.167 3.955 3.960 0.270 0.000 0.218 151 G HA3 -0.167 3.955 3.960 0.270 0.000 0.218 151 G C 0.084 175.024 174.900 0.066 0.000 0.988 151 G CA 0.205 45.330 45.100 0.042 0.000 0.659 151 G HN 0.398 nan 8.290 nan 0.000 0.522 155 L N 2.117 123.298 121.223 -0.070 0.000 2.307 155 L HA 0.544 5.046 4.340 0.270 0.000 0.282 155 L C 0.210 176.951 176.870 -0.216 0.000 1.051 155 L CA -0.393 54.369 54.840 -0.130 0.000 0.804 155 L CB 1.006 43.026 42.059 -0.065 0.000 1.197 155 L HN 0.416 nan 8.230 nan 0.000 0.431 156 Q N 1.755 121.347 119.800 -0.348 0.000 2.605 156 Q HA 0.883 5.385 4.340 0.270 0.000 0.296 156 Q C -1.158 174.687 176.000 -0.258 0.000 1.056 156 Q CA -0.899 54.613 55.803 -0.485 0.000 0.778 156 Q CB 2.536 30.502 28.738 -1.288 0.000 1.497 156 Q HN 0.685 nan 8.270 nan 0.000 0.443 157 A N 0.302 123.068 122.820 -0.090 0.000 2.566 157 A HA 0.858 5.340 4.320 0.270 0.000 0.292 157 A C -1.946 175.803 177.584 0.276 0.000 1.112 157 A CA -0.631 51.433 52.037 0.046 0.000 0.707 157 A CB 1.493 20.489 19.000 -0.006 0.000 1.302 157 A HN 0.670 nan 8.150 nan 0.000 0.409 158 Y N -1.086 119.320 120.300 0.177 0.000 2.504 158 Y HA 0.781 5.488 4.550 0.262 0.000 0.344 158 Y C -0.180 175.807 175.900 0.145 0.000 1.023 158 Y CA -1.115 57.084 58.100 0.166 0.000 1.020 158 Y CB 1.088 39.643 38.460 0.158 0.000 1.282 158 Y HN 0.727 nan 8.280 nan 0.000 0.454 159 R N 1.706 122.351 120.500 0.242 0.000 2.679 159 R HA 0.110 4.612 4.340 0.270 0.000 0.268 159 R C -0.856 175.595 176.300 0.252 0.000 1.044 159 R CA 0.561 56.757 56.100 0.160 0.000 1.105 159 R CB 0.361 30.725 30.300 0.107 0.000 0.989 159 R HN 0.957 nan 8.270 nan 0.000 0.447 160 Y N 1.576 121.888 120.300 0.020 0.000 3.189 160 Y HA 0.092 4.793 4.550 0.251 0.000 0.213 160 Y C -0.798 175.101 175.900 -0.000 0.000 1.032 160 Y CA -0.231 57.871 58.100 0.004 0.000 1.482 160 Y CB 0.173 38.558 38.460 -0.124 0.000 1.460 160 Y HN 0.557 nan 8.280 nan 0.000 0.398 161 Y N 2.944 123.254 120.300 0.017 0.000 2.304 161 Y HA 0.412 5.121 4.550 0.266 0.000 0.328 161 Y C -0.858 175.017 175.900 -0.042 0.000 1.123 161 Y CA -0.654 57.407 58.100 -0.065 0.000 1.218 161 Y CB 0.796 39.236 38.460 -0.033 0.000 1.207 161 Y HN 0.185 nan 8.280 nan 0.000 0.495 162 D N 7.746 127.660 120.400 -0.810 0.000 2.453 162 D HA 0.348 5.151 4.640 0.270 0.000 0.238 162 D C -2.325 173.472 176.300 -0.839 0.000 1.088 162 D CA -2.656 50.984 54.000 -0.600 0.000 0.854 162 D CB 1.904 42.493 40.800 -0.351 0.000 1.076 162 D HN 0.287 nan 8.370 nan 0.000 0.533 163 P HA -0.048 nan 4.420 nan 0.000 0.223 163 P C 0.888 178.076 177.300 -0.187 0.000 1.151 163 P CA 0.879 63.823 63.100 -0.261 0.000 0.787 163 P CB 0.413 32.111 31.700 -0.003 0.000 0.788 164 K N -0.649 119.633 120.400 -0.197 0.000 2.025 164 K HA -0.069 4.413 4.320 0.270 0.000 0.207 164 K C 1.895 178.387 176.600 -0.180 0.000 1.049 164 K CA 2.097 58.294 56.287 -0.149 0.000 0.933 164 K CB -0.692 31.735 32.500 -0.122 0.000 0.714 164 K HN 0.276 nan 8.250 nan 0.000 0.438 165 T N -3.179 111.243 114.554 -0.220 0.000 3.001 165 T HA 0.088 4.600 4.350 0.270 0.000 0.251 165 T C 0.828 175.382 174.700 -0.244 0.000 1.040 165 T CA -0.037 61.935 62.100 -0.213 0.000 0.985 165 T CB -0.409 68.366 68.868 -0.156 0.000 1.011 165 T HN 0.259 nan 8.240 nan 0.000 0.509 166 C N 2.649 121.777 119.300 -0.286 0.000 4.454 166 C HA -0.020 4.603 4.460 0.270 0.000 0.301 166 C C 0.880 175.895 174.990 0.043 0.000 1.366 166 C CA 0.339 59.320 59.018 -0.061 0.000 2.016 166 C CB -3.156 24.481 27.740 -0.172 0.000 1.253 166 C HN 1.090 nan 8.230 nan 0.000 0.770 167 S N -1.639 113.962 115.700 -0.165 0.000 2.819 167 S HA 0.808 5.440 4.470 0.270 0.000 0.299 167 S C -0.759 173.715 174.600 -0.209 0.000 1.192 167 S CA -1.025 57.118 58.200 -0.095 0.000 0.847 167 S CB 1.023 64.177 63.200 -0.078 0.000 1.224 167 S HN 0.884 nan 8.310 nan 0.000 0.537 168 L N 2.262 123.356 121.223 -0.215 0.000 2.462 168 L HA 0.397 4.899 4.340 0.270 0.000 0.272 168 L C -0.211 176.536 176.870 -0.205 0.000 1.166 168 L CA 0.478 55.126 54.840 -0.320 0.000 0.880 168 L CB 0.218 42.067 42.059 -0.350 0.000 1.142 168 L HN 0.814 nan 8.230 nan 0.000 0.473 169 D N 3.974 124.247 120.400 -0.211 0.000 2.563 169 D HA -0.040 4.762 4.640 0.270 0.000 0.222 169 D C 0.981 177.263 176.300 -0.030 0.000 1.145 169 D CA -0.092 53.843 54.000 -0.110 0.000 1.001 169 D CB -0.172 40.564 40.800 -0.107 0.000 1.049 169 D HN 0.491 nan 8.370 nan 0.000 0.515 170 F N 1.732 121.585 119.950 -0.162 0.000 2.126 170 F HA -0.179 4.514 4.527 0.276 0.000 0.299 170 F C 2.317 178.072 175.800 -0.074 0.000 1.096 170 F CA 1.684 59.608 58.000 -0.127 0.000 1.255 170 F CB -0.521 38.406 39.000 -0.120 0.000 0.997 170 F HN 0.328 nan 8.300 nan 0.000 0.479 171 T N -0.858 113.637 114.554 -0.099 0.000 2.737 171 T HA -0.067 4.445 4.350 0.270 0.000 0.265 171 T C 2.264 176.871 174.700 -0.156 0.000 1.038 171 T CA 1.640 63.645 62.100 -0.159 0.000 1.144 171 T CB -1.029 67.802 68.868 -0.063 0.000 0.866 171 T HN 0.350 nan 8.240 nan 0.000 0.434 172 G N 0.658 109.404 108.800 -0.091 0.000 2.433 172 G HA2 -0.031 4.091 3.960 0.270 0.000 0.216 172 G HA3 -0.031 4.091 3.960 0.270 0.000 0.216 172 G C 1.959 176.840 174.900 -0.031 0.000 1.186 172 G CA 1.108 46.182 45.100 -0.044 0.000 0.779 172 G HN 0.684 nan 8.290 nan 0.000 0.543 173 A N 0.688 123.486 122.820 -0.037 0.000 1.865 173 A HA -0.082 4.400 4.320 0.270 0.000 0.217 173 A C 2.464 179.970 177.584 -0.129 0.000 1.191 173 A CA 2.385 54.432 52.037 0.018 0.000 0.623 173 A CB -0.436 18.598 19.000 0.056 0.000 0.826 173 A HN 0.290 nan 8.150 nan 0.000 0.444 174 M N -0.673 118.738 119.600 -0.316 0.000 2.149 174 M HA -0.162 4.481 4.480 0.270 0.000 0.261 174 M C 2.069 178.253 176.300 -0.193 0.000 1.064 174 M CA 1.972 57.068 55.300 -0.340 0.000 1.102 174 M CB -1.344 30.931 32.600 -0.542 0.000 1.369 174 M HN 0.738 nan 8.290 nan 0.000 0.408 175 E N 0.165 120.276 120.200 -0.148 0.000 2.072 175 E HA -0.193 4.320 4.350 0.270 0.000 0.190 175 E C 1.347 177.916 176.600 -0.053 0.000 0.982 175 E CA 1.207 57.555 56.400 -0.086 0.000 0.803 175 E CB 0.205 29.867 29.700 -0.063 0.000 0.755 175 E HN 0.364 nan 8.360 nan 0.000 0.453 176 D N 0.737 121.121 120.400 -0.027 0.000 2.084 176 D HA -0.138 4.664 4.640 0.270 0.000 0.196 176 D C 2.078 178.350 176.300 -0.048 0.000 0.985 176 D CA 1.077 55.090 54.000 0.023 0.000 0.826 176 D CB -0.276 40.605 40.800 0.135 0.000 0.978 176 D HN 0.291 nan 8.370 nan 0.000 0.456 177 I N 0.708 121.205 120.570 -0.120 0.000 2.361 177 I HA -0.217 4.116 4.170 0.270 0.000 0.251 177 I C 2.262 178.278 176.117 -0.168 0.000 1.133 177 I CA 0.686 61.857 61.300 -0.216 0.000 1.413 177 I CB -0.096 37.745 38.000 -0.265 0.000 1.073 177 I HN -0.131 nan 8.210 nan 0.000 0.424 178 S N 0.296 115.922 115.700 -0.122 0.000 2.419 178 S HA -0.111 4.521 4.470 0.270 0.000 0.233 178 S C 1.630 176.185 174.600 -0.075 0.000 1.016 178 S CA 1.186 59.330 58.200 -0.093 0.000 0.974 178 S CB -0.083 63.069 63.200 -0.081 0.000 0.786 178 S HN 0.403 nan 8.310 nan 0.000 0.492 179 K N 0.507 120.865 120.400 -0.070 0.000 2.410 179 K HA 0.280 4.762 4.320 0.270 0.000 0.200 179 K C -0.386 176.177 176.600 -0.062 0.000 1.023 179 K CA -0.053 56.209 56.287 -0.042 0.000 1.149 179 K CB 0.299 32.795 32.500 -0.008 0.000 0.859 179 K HN 0.321 nan 8.250 nan 0.000 0.514 180 I N 3.406 123.890 120.570 -0.143 0.000 2.452 180 I HA 0.068 4.401 4.170 0.270 0.000 0.287 180 I C -2.213 173.837 176.117 -0.111 0.000 1.079 180 I CA -2.290 58.867 61.300 -0.239 0.000 1.387 180 I CB 0.452 38.155 38.000 -0.495 0.000 1.404 180 I HN -0.207 nan 8.210 nan 0.000 0.522 181 P HA -0.052 nan 4.420 nan 0.000 0.264 181 P C -0.583 176.724 177.300 0.011 0.000 1.183 181 P CA -0.183 62.929 63.100 0.019 0.000 0.763 181 P CB 0.286 32.034 31.700 0.079 0.000 0.807 182 E N 3.258 123.465 120.200 0.011 0.000 2.413 182 E HA -0.016 4.496 4.350 0.270 0.000 0.263 182 E C -0.357 176.272 176.600 0.048 0.000 1.015 182 E CA -0.485 55.921 56.400 0.010 0.000 0.916 182 E CB -0.035 29.662 29.700 -0.005 0.000 0.947 182 E HN 0.308 nan 8.360 nan 0.000 0.440 183 K N 0.729 121.165 120.400 0.059 0.000 3.251 183 K HA -0.122 4.361 4.320 0.270 0.000 0.282 183 K C -0.776 176.017 176.600 0.321 0.000 1.201 183 K CA 0.571 56.936 56.287 0.130 0.000 0.827 183 K CB -2.013 30.472 32.500 -0.025 0.000 1.286 183 K HN 0.528 nan 8.250 nan 0.000 0.503 184 S N 0.204 116.044 115.700 0.233 0.000 2.693 184 S HA 0.621 5.253 4.470 0.270 0.000 0.276 184 S C 0.459 175.182 174.600 0.205 0.000 1.192 184 S CA -0.740 57.624 58.200 0.273 0.000 0.994 184 S CB 1.112 64.421 63.200 0.182 0.000 1.012 184 S HN 0.239 nan 8.310 nan 0.000 0.550 185 I N 1.533 122.219 120.570 0.193 0.000 2.377 185 I HA 0.511 4.843 4.170 0.270 0.000 0.293 185 I C -0.541 175.650 176.117 0.123 0.000 0.987 185 I CA -0.266 61.075 61.300 0.069 0.000 1.185 185 I CB 1.213 39.199 38.000 -0.023 0.000 1.341 185 I HN 0.444 nan 8.210 nan 0.000 0.455 186 I N 6.856 127.467 120.570 0.068 0.000 2.466 186 I HA 0.430 4.762 4.170 0.270 0.000 0.289 186 I C -1.319 174.824 176.117 0.043 0.000 1.026 186 I CA -0.761 60.589 61.300 0.083 0.000 1.078 186 I CB 1.637 39.624 38.000 -0.021 0.000 1.249 186 I HN 0.520 nan 8.210 nan 0.000 0.429 187 L N 8.252 129.497 121.223 0.036 0.000 2.276 187 L HA 0.598 5.100 4.340 0.270 0.000 0.286 187 L C -1.493 175.399 176.870 0.036 0.000 1.061 187 L CA -0.194 54.594 54.840 -0.087 0.000 0.807 187 L CB 0.841 42.718 42.059 -0.303 0.000 1.177 187 L HN 0.599 nan 8.230 nan 0.000 0.429 188 L N 4.570 125.735 121.223 -0.097 0.000 2.381 188 L HA 0.490 4.992 4.340 0.270 0.000 0.268 188 L C -0.608 176.326 176.870 0.107 0.000 0.997 188 L CA -0.718 54.139 54.840 0.029 0.000 0.818 188 L CB 1.900 43.757 42.059 -0.338 0.000 1.310 188 L HN 0.532 nan 8.230 nan 0.000 0.416 189 H N 1.652 120.857 119.070 0.225 0.000 2.604 189 H HA 0.202 4.911 4.556 0.255 0.000 0.306 189 H C 0.585 176.211 175.328 0.497 0.000 1.075 189 H CA -0.137 56.104 56.048 0.322 0.000 1.357 189 H CB 1.981 31.940 29.762 0.329 0.000 1.426 189 H HN 0.890 nan 8.280 nan 0.000 0.470 190 A N 3.851 126.994 122.820 0.538 0.000 1.908 190 A HA -0.127 4.356 4.320 0.270 0.000 0.218 190 A C 1.154 178.995 177.584 0.429 0.000 1.181 190 A CA 1.619 53.912 52.037 0.427 0.000 0.627 190 A CB -0.403 18.716 19.000 0.198 0.000 0.818 190 A HN 0.853 nan 8.150 nan 0.000 0.445 191 C N -6.738 112.840 119.300 0.463 0.000 3.275 191 C HA 0.699 5.321 4.460 0.270 0.000 0.340 191 C C 0.538 175.783 174.990 0.426 0.000 1.366 191 C CA -0.700 58.585 59.018 0.445 0.000 1.227 191 C CB 0.818 28.753 27.740 0.326 0.000 1.512 191 C HN 2.263 nan 8.230 nan 0.000 0.461 192 A N 1.025 124.041 122.820 0.327 0.000 2.466 192 A HA -0.124 4.359 4.320 0.270 0.000 0.295 192 A C 0.357 178.073 177.584 0.221 0.000 1.465 192 A CA 1.329 53.482 52.037 0.193 0.000 0.744 192 A CB -2.262 16.747 19.000 0.015 0.000 1.098 192 A HN 2.099 nan 8.150 nan 0.000 0.402 193 H N 0.670 119.854 119.070 0.191 0.000 3.140 193 H HA 0.097 4.806 4.556 0.256 0.000 0.316 193 H C 0.306 175.673 175.328 0.064 0.000 0.986 193 H CA 1.598 57.686 56.048 0.067 0.000 1.397 193 H CB 0.413 30.132 29.762 -0.072 0.000 1.377 193 H HN 0.701 nan 8.280 nan 0.000 0.585 194 N N 6.488 125.035 118.700 -0.255 0.000 2.392 194 N HA 0.168 5.070 4.740 0.270 0.000 0.283 194 N C -2.276 172.971 175.510 -0.437 0.000 1.003 194 N CA -2.283 50.658 53.050 -0.182 0.000 0.892 194 N CB 1.734 40.200 38.487 -0.035 0.000 1.193 194 N HN 0.388 nan 8.380 nan 0.000 0.487 195 P HA 0.132 nan 4.420 nan 0.000 0.274 195 P C 0.724 177.959 177.300 -0.108 0.000 1.352 195 P CA 0.223 63.188 63.100 -0.225 0.000 0.947 195 P CB 0.285 31.925 31.700 -0.101 0.000 1.437 196 T N -4.333 110.092 114.554 -0.215 0.000 2.978 196 T HA 0.196 4.708 4.350 0.270 0.000 0.262 196 T C 1.718 176.469 174.700 0.084 0.000 1.063 196 T CA 1.368 63.265 62.100 -0.339 0.000 1.140 196 T CB -1.086 67.404 68.868 -0.630 0.000 0.886 196 T HN 0.165 nan 8.240 nan 0.000 0.470 197 G N 0.560 109.478 108.800 0.197 0.000 2.179 197 G HA2 -0.225 3.898 3.960 0.270 0.000 0.260 197 G HA3 -0.225 3.898 3.960 0.270 0.000 0.260 197 G C 0.110 175.122 174.900 0.188 0.000 0.977 197 G CA 0.054 45.274 45.100 0.200 0.000 0.641 197 G HN 0.790 nan 8.290 nan 0.000 0.533 198 V N 2.021 122.044 119.914 0.182 0.000 2.389 198 V HA 0.490 4.772 4.120 0.270 0.000 0.264 198 V C -0.302 175.883 176.094 0.151 0.000 1.049 198 V CA -0.306 62.071 62.300 0.128 0.000 0.932 198 V CB 1.288 33.166 31.823 0.092 0.000 1.011 198 V HN 0.271 nan 8.190 nan 0.000 0.475 199 D N 5.781 126.254 120.400 0.122 0.000 2.457 199 D HA 0.539 5.342 4.640 0.270 0.000 0.240 199 D C -2.520 173.760 176.300 -0.033 0.000 1.041 199 D CA -1.514 52.586 54.000 0.165 0.000 0.861 199 D CB 2.056 43.024 40.800 0.279 0.000 1.394 199 D HN 0.258 nan 8.370 nan 0.000 0.473 200 P HA 0.267 nan 4.420 nan 0.000 0.272 200 P C -0.160 177.002 177.300 -0.230 0.000 1.230 200 P CA -0.309 62.513 63.100 -0.463 0.000 0.788 200 P CB 0.955 32.035 31.700 -1.033 0.000 0.949 201 R N 0.696 121.067 120.500 -0.214 0.000 2.607 201 R HA 0.239 4.741 4.340 0.270 0.000 0.261 201 R C 1.681 177.995 176.300 0.023 0.000 1.051 201 R CA -0.633 55.427 56.100 -0.067 0.000 1.110 201 R CB 0.343 30.565 30.300 -0.130 0.000 1.158 201 R HN 0.494 nan 8.270 nan 0.000 0.543 202 Q N 0.897 120.697 119.800 -0.001 0.000 2.118 202 Q HA -0.274 4.228 4.340 0.270 0.000 0.211 202 Q C 1.484 177.524 176.000 0.068 0.000 0.998 202 Q CA 1.730 57.482 55.803 -0.085 0.000 0.872 202 Q CB 0.036 28.471 28.738 -0.505 0.000 0.925 202 Q HN 0.454 nan 8.270 nan 0.000 0.414 203 E N 0.514 120.695 120.200 -0.031 0.000 2.110 203 E HA -0.160 4.352 4.350 0.270 0.000 0.193 203 E C 1.942 178.536 176.600 -0.010 0.000 0.988 203 E CA 1.085 57.475 56.400 -0.017 0.000 0.804 203 E CB -0.113 29.545 29.700 -0.069 0.000 0.745 203 E HN 0.459 nan 8.360 nan 0.000 0.458 204 Q N -1.073 118.627 119.800 -0.168 0.000 2.083 204 Q HA -0.123 4.379 4.340 0.270 0.000 0.198 204 Q C 2.140 178.197 176.000 0.094 0.000 0.969 204 Q CA 1.066 56.638 55.803 -0.385 0.000 0.838 204 Q CB -0.266 27.979 28.738 -0.822 0.000 0.900 204 Q HN 0.362 nan 8.270 nan 0.000 0.436 205 W N 1.494 122.914 121.300 0.200 0.000 2.358 205 W HA -0.157 4.609 4.660 0.177 0.000 0.303 205 W C 2.163 178.933 176.519 0.418 0.000 1.208 205 W CA 0.734 58.336 57.345 0.427 0.000 1.274 205 W CB 0.102 29.924 29.460 0.604 0.000 1.138 205 W HN 0.056 nan 8.180 nan 0.000 0.515 206 K N -0.107 120.604 120.400 0.517 0.000 2.147 206 K HA -0.161 4.322 4.320 0.270 0.000 0.205 206 K C 1.729 178.513 176.600 0.307 0.000 1.049 206 K CA 1.138 57.655 56.287 0.383 0.000 0.936 206 K CB -0.180 32.465 32.500 0.241 0.000 0.722 206 K HN 0.050 nan 8.250 nan 0.000 0.446 207 E N 0.829 121.206 120.200 0.295 0.000 2.158 207 E HA -0.046 4.467 4.350 0.270 0.000 0.191 207 E C 2.055 178.785 176.600 0.217 0.000 0.982 207 E CA 0.517 57.065 56.400 0.247 0.000 0.823 207 E CB 0.036 29.936 29.700 0.333 0.000 0.766 207 E HN 0.285 nan 8.360 nan 0.000 0.468 208 L N 0.425 121.839 121.223 0.318 0.000 2.027 208 L HA -0.150 4.353 4.340 0.270 0.000 0.206 208 L C 2.474 179.416 176.870 0.120 0.000 1.074 208 L CA 1.167 56.183 54.840 0.294 0.000 0.745 208 L CB -0.498 41.857 42.059 0.494 0.000 0.898 208 L HN 0.069 nan 8.230 nan 0.000 0.433 209 A N -0.534 122.271 122.820 -0.026 0.000 1.883 209 A HA -0.237 4.246 4.320 0.270 0.000 0.217 209 A C 2.467 179.869 177.584 -0.304 0.000 1.186 209 A CA 2.226 53.881 52.037 -0.638 0.000 0.624 209 A CB -0.776 17.869 19.000 -0.593 0.000 0.822 209 A HN 0.412 nan 8.150 nan 0.000 0.444 210 S N -0.989 114.651 115.700 -0.099 0.000 2.365 210 S HA -0.197 4.435 4.470 0.270 0.000 0.225 210 S C 1.975 176.539 174.600 -0.060 0.000 1.039 210 S CA 1.644 59.812 58.200 -0.053 0.000 1.033 210 S CB -0.727 62.482 63.200 0.014 0.000 0.887 210 S HN 0.650 nan 8.310 nan 0.000 0.447 211 V N 1.238 121.125 119.914 -0.045 0.000 2.488 211 V HA -0.042 4.241 4.120 0.270 0.000 0.246 211 V C 1.997 178.052 176.094 -0.064 0.000 1.046 211 V CA 1.366 63.635 62.300 -0.051 0.000 1.053 211 V CB -0.375 31.417 31.823 -0.051 0.000 0.679 211 V HN 0.354 nan 8.190 nan 0.000 0.458 212 V N 0.618 120.489 119.914 -0.072 0.000 2.332 212 V HA -0.287 3.995 4.120 0.270 0.000 0.248 212 V C 2.568 178.628 176.094 -0.057 0.000 1.055 212 V CA 2.728 65.001 62.300 -0.045 0.000 1.038 212 V CB -0.746 31.099 31.823 0.036 0.000 0.651 212 V HN 0.657 nan 8.190 nan 0.000 0.450 213 K N -0.296 120.042 120.400 -0.104 0.000 2.097 213 K HA -0.234 4.248 4.320 0.270 0.000 0.205 213 K C 2.247 178.812 176.600 -0.057 0.000 1.050 213 K CA 1.452 57.688 56.287 -0.085 0.000 0.938 213 K CB -0.046 32.384 32.500 -0.117 0.000 0.718 213 K HN 0.178 nan 8.250 nan 0.000 0.442 214 K N 0.998 121.365 120.400 -0.056 0.000 2.025 214 K HA -0.017 4.465 4.320 0.270 0.000 0.207 214 K C 1.744 178.320 176.600 -0.040 0.000 1.049 214 K CA 1.332 57.593 56.287 -0.043 0.000 0.933 214 K CB 0.076 32.551 32.500 -0.040 0.000 0.714 214 K HN 0.094 nan 8.250 nan 0.000 0.438 215 R N 0.632 121.105 120.500 -0.045 0.000 2.313 215 R HA 0.031 4.533 4.340 0.270 0.000 0.199 215 R C 0.170 176.450 176.300 -0.034 0.000 0.958 215 R CA 0.387 56.460 56.100 -0.045 0.000 1.047 215 R CB -0.950 29.312 30.300 -0.064 0.000 0.955 215 R HN 0.278 nan 8.270 nan 0.000 0.481 216 N N 1.113 119.795 118.700 -0.030 0.000 2.705 216 N HA -0.176 4.726 4.740 0.270 0.000 0.255 216 N C -0.952 174.561 175.510 0.005 0.000 1.008 216 N CA 0.371 53.409 53.050 -0.021 0.000 0.742 216 N CB -1.137 37.329 38.487 -0.035 0.000 0.906 216 N HN 0.268 nan 8.380 nan 0.000 0.541 217 L N -0.082 121.150 121.223 0.015 0.000 2.421 217 L HA 0.408 4.910 4.340 0.270 0.000 0.263 217 L C 0.868 177.784 176.870 0.077 0.000 1.122 217 L CA -1.137 53.729 54.840 0.043 0.000 0.804 217 L CB 0.718 42.775 42.059 -0.003 0.000 1.150 217 L HN 0.212 nan 8.230 nan 0.000 0.457 218 L N 2.353 123.624 121.223 0.080 0.000 2.260 218 L HA 0.467 4.969 4.340 0.270 0.000 0.289 218 L C 0.133 177.036 176.870 0.056 0.000 1.057 218 L CA 0.118 54.979 54.840 0.034 0.000 0.811 218 L CB 0.882 42.835 42.059 -0.176 0.000 1.184 218 L HN 0.648 nan 8.230 nan 0.000 0.429 219 A N 5.013 127.908 122.820 0.126 0.000 2.276 219 A HA 0.359 4.841 4.320 0.270 0.000 0.300 219 A C -1.289 176.394 177.584 0.165 0.000 1.235 219 A CA -0.288 51.831 52.037 0.137 0.000 0.867 219 A CB 0.064 19.229 19.000 0.275 0.000 1.137 219 A HN 0.647 nan 8.150 nan 0.000 0.527 220 Y N 3.539 123.818 120.300 -0.035 0.000 2.478 220 Y HA 0.539 5.248 4.550 0.265 0.000 0.329 220 Y C -1.339 174.536 175.900 -0.042 0.000 0.967 220 Y CA -1.980 56.149 58.100 0.049 0.000 1.255 220 Y CB 0.256 38.767 38.460 0.085 0.000 1.103 220 Y HN 0.557 nan 8.280 nan 0.000 0.497 221 F N 3.955 124.110 119.950 0.341 0.000 2.410 221 F HA 0.216 4.891 4.527 0.246 0.000 0.348 221 F C 0.482 176.406 175.800 0.207 0.000 1.106 221 F CA -0.190 57.903 58.000 0.156 0.000 1.163 221 F CB 0.763 39.754 39.000 -0.014 0.000 1.129 221 F HN 0.368 nan 8.300 nan 0.000 0.516 222 D N 5.096 125.627 120.400 0.218 0.000 2.454 222 D HA 0.185 4.988 4.640 0.270 0.000 0.225 222 D C -0.837 175.529 176.300 0.111 0.000 1.081 222 D CA -0.345 53.714 54.000 0.098 0.000 0.864 222 D CB 0.834 41.581 40.800 -0.088 0.000 1.040 222 D HN 0.520 nan 8.370 nan 0.000 0.517 223 M N 3.871 123.521 119.600 0.083 0.000 2.741 223 M HA 0.465 5.108 4.480 0.270 0.000 0.283 223 M C -0.151 176.080 176.300 -0.116 0.000 1.176 223 M CA -0.480 54.837 55.300 0.028 0.000 1.139 223 M CB 0.839 33.441 32.600 0.002 0.000 1.234 223 M HN 0.341 nan 8.290 nan 0.000 0.497 224 A N 2.742 125.433 122.820 -0.215 0.000 2.308 224 A HA 0.193 4.676 4.320 0.270 0.000 0.217 224 A C -0.121 176.916 177.584 -0.911 0.000 1.216 224 A CA 0.328 52.003 52.037 -0.604 0.000 0.864 224 A CB -0.060 18.436 19.000 -0.841 0.000 0.902 224 A HN 0.826 nan 8.150 nan 0.000 0.499 225 Y N -0.511 119.785 120.300 -0.007 0.000 2.712 225 Y HA 0.271 4.969 4.550 0.247 0.000 0.250 225 Y C 0.436 176.408 175.900 0.120 0.000 1.101 225 Y CA -0.904 57.238 58.100 0.070 0.000 1.118 225 Y CB -0.102 38.473 38.460 0.191 0.000 1.203 225 Y HN 0.359 nan 8.280 nan 0.000 0.587 226 Q N 0.886 120.748 119.800 0.104 0.000 2.255 226 Q HA 0.342 4.845 4.340 0.270 0.000 0.280 226 Q C 1.253 177.338 176.000 0.142 0.000 1.068 226 Q CA 1.536 57.398 55.803 0.098 0.000 0.911 226 Q CB 0.407 29.152 28.738 0.012 0.000 1.157 226 Q HN 0.825 nan 8.270 nan 0.000 0.380 227 G N 4.037 112.905 108.800 0.114 0.000 2.336 227 G HA2 -0.373 3.749 3.960 0.270 0.000 0.233 227 G HA3 -0.373 3.749 3.960 0.270 0.000 0.233 227 G C 0.322 175.275 174.900 0.089 0.000 1.053 227 G CA 0.315 45.438 45.100 0.040 0.000 0.625 227 G HN 0.707 nan 8.290 nan 0.000 0.511 228 F N 2.543 122.518 119.950 0.043 0.000 2.407 228 F HA 0.438 5.116 4.527 0.251 0.000 0.299 228 F C 2.541 178.374 175.800 0.054 0.000 1.097 228 F CA 2.014 60.050 58.000 0.058 0.000 1.422 228 F CB -0.134 38.956 39.000 0.149 0.000 1.067 228 F HN 0.417 nan 8.300 nan 0.000 0.539 229 A N -0.317 122.602 122.820 0.164 0.000 1.831 229 A HA -0.107 4.375 4.320 0.270 0.000 0.213 229 A C 2.276 179.847 177.584 -0.023 0.000 1.223 229 A CA 1.764 53.844 52.037 0.071 0.000 0.604 229 A CB -1.282 17.820 19.000 0.170 0.000 0.878 229 A HN 0.392 nan 8.150 nan 0.000 0.450 230 S N -2.802 112.899 115.700 0.001 0.000 2.503 230 S HA 0.414 5.046 4.470 0.270 0.000 0.215 230 S C 1.379 175.943 174.600 -0.061 0.000 1.003 230 S CA 1.203 59.388 58.200 -0.025 0.000 0.910 230 S CB 0.399 63.600 63.200 0.002 0.000 0.790 230 S HN 2.054 nan 8.310 nan 0.000 0.514 231 G N 0.759 109.515 108.800 -0.073 0.000 2.176 231 G HA2 -0.156 3.966 3.960 0.270 0.000 0.232 231 G HA3 -0.156 3.966 3.960 0.270 0.000 0.232 231 G C -0.407 174.427 174.900 -0.109 0.000 0.986 231 G CA 0.132 45.166 45.100 -0.109 0.000 0.643 231 G HN 0.660 nan 8.290 nan 0.000 0.522 232 D N 0.290 120.646 120.400 -0.074 0.000 2.593 232 D HA 0.462 5.265 4.640 0.270 0.000 0.251 232 D C 1.907 178.179 176.300 -0.046 0.000 1.140 232 D CA -0.307 53.651 54.000 -0.070 0.000 0.855 232 D CB 1.018 41.791 40.800 -0.045 0.000 1.267 232 D HN 0.433 nan 8.370 nan 0.000 0.532 233 I N 1.725 122.252 120.570 -0.072 0.000 2.286 233 I HA -0.152 4.180 4.170 0.270 0.000 0.248 233 I C 1.118 177.227 176.117 -0.012 0.000 1.115 233 I CA 0.791 62.066 61.300 -0.040 0.000 1.392 233 I CB -0.111 37.859 38.000 -0.050 0.000 1.065 233 I HN 0.113 nan 8.210 nan 0.000 0.418 234 N N 1.420 120.114 118.700 -0.010 0.000 2.216 234 N HA -0.140 4.763 4.740 0.270 0.000 0.183 234 N C 2.026 177.580 175.510 0.074 0.000 1.017 234 N CA 1.263 54.325 53.050 0.019 0.000 0.861 234 N CB -0.387 38.109 38.487 0.014 0.000 0.986 234 N HN 0.477 nan 8.380 nan 0.000 0.428 235 R N 1.127 121.662 120.500 0.058 0.000 2.075 235 R HA -0.074 4.429 4.340 0.270 0.000 0.232 235 R C 0.985 177.356 176.300 0.120 0.000 1.126 235 R CA 1.425 57.573 56.100 0.079 0.000 0.963 235 R CB 0.055 30.368 30.300 0.022 0.000 0.858 235 R HN 0.039 nan 8.270 nan 0.000 0.435 236 D N 0.036 120.485 120.400 0.082 0.000 2.178 236 D HA -0.111 4.691 4.640 0.270 0.000 0.201 236 D C 1.152 177.490 176.300 0.064 0.000 0.980 236 D CA 1.453 55.511 54.000 0.096 0.000 0.842 236 D CB -0.002 40.855 40.800 0.094 0.000 0.948 236 D HN 0.394 nan 8.370 nan 0.000 0.472 237 A N -0.779 122.051 122.820 0.018 0.000 2.345 237 A HA 0.087 4.570 4.320 0.270 0.000 0.225 237 A C 1.680 179.177 177.584 -0.145 0.000 1.243 237 A CA -0.366 51.615 52.037 -0.092 0.000 0.875 237 A CB -0.793 18.133 19.000 -0.123 0.000 0.929 237 A HN 0.247 nan 8.150 nan 0.000 0.502 238 W N 1.017 122.216 121.300 -0.168 0.000 2.302 238 W HA -0.347 4.431 4.660 0.197 0.000 0.320 238 W C 2.273 178.655 176.519 -0.228 0.000 1.241 238 W CA 3.073 60.326 57.345 -0.153 0.000 1.264 238 W CB -0.144 29.262 29.460 -0.089 0.000 1.154 238 W HN 0.369 nan 8.180 nan 0.000 0.483 239 A N -0.277 122.349 122.820 -0.324 0.000 1.902 239 A HA -0.184 4.299 4.320 0.270 0.000 0.217 239 A C 1.910 179.019 177.584 -0.792 0.000 1.181 239 A CA 1.788 53.368 52.037 -0.761 0.000 0.623 239 A CB -1.221 16.694 19.000 -1.808 0.000 0.818 239 A HN 0.479 nan 8.150 nan 0.000 0.443 240 L N -0.291 120.344 121.223 -0.980 0.000 2.056 240 L HA -0.076 4.426 4.340 0.270 0.000 0.207 240 L C 2.283 178.740 176.870 -0.688 0.000 1.078 240 L CA 1.970 56.030 54.840 -1.300 0.000 0.749 240 L CB -0.508 40.875 42.059 -1.127 0.000 0.901 240 L HN 0.321 nan 8.230 nan 0.000 0.433 241 R N -1.748 118.428 120.500 -0.540 0.000 2.115 241 R HA -0.134 4.368 4.340 0.270 0.000 0.226 241 R C 2.272 178.345 176.300 -0.377 0.000 1.100 241 R CA 1.084 56.945 56.100 -0.398 0.000 0.980 241 R CB -0.522 29.570 30.300 -0.348 0.000 0.875 241 R HN 0.523 nan 8.270 nan 0.000 0.445 242 H N 0.072 118.769 119.070 -0.622 0.000 2.326 242 H HA -0.091 4.627 4.556 0.269 0.000 0.301 242 H C 1.431 176.662 175.328 -0.161 0.000 1.081 242 H CA 1.645 57.360 56.048 -0.554 0.000 1.334 242 H CB -0.103 29.074 29.762 -0.975 0.000 1.385 242 H HN 0.013 nan 8.280 nan 0.000 0.504 243 F N 0.435 120.150 119.950 -0.392 0.000 2.069 243 F HA -0.142 4.554 4.527 0.283 0.000 0.298 243 F C 2.591 178.258 175.800 -0.221 0.000 1.113 243 F CA 1.346 59.213 58.000 -0.221 0.000 1.214 243 F CB -0.783 38.231 39.000 0.025 0.000 0.978 243 F HN 0.197 nan 8.300 nan 0.000 0.474 244 I N -0.207 120.343 120.570 -0.033 0.000 2.361 244 I HA -0.267 4.065 4.170 0.270 0.000 0.251 244 I C 2.457 178.506 176.117 -0.112 0.000 1.133 244 I CA 1.564 62.821 61.300 -0.072 0.000 1.413 244 I CB -0.503 37.433 38.000 -0.108 0.000 1.073 244 I HN 0.251 nan 8.210 nan 0.000 0.424 245 E N 0.843 120.938 120.200 -0.176 0.000 2.107 245 E HA -0.222 4.290 4.350 0.270 0.000 0.191 245 E C 1.681 178.175 176.600 -0.178 0.000 0.982 245 E CA 0.834 57.135 56.400 -0.165 0.000 0.809 245 E CB 0.128 29.728 29.700 -0.167 0.000 0.756 245 E HN 0.416 nan 8.360 nan 0.000 0.459 246 Q N -0.267 119.370 119.800 -0.272 0.000 2.466 246 Q HA 0.053 4.555 4.340 0.270 0.000 0.210 246 Q C 0.912 176.824 176.000 -0.147 0.000 0.961 246 Q CA 0.851 56.507 55.803 -0.244 0.000 0.953 246 Q CB 0.659 29.165 28.738 -0.386 0.000 1.011 246 Q HN 0.524 nan 8.270 nan 0.000 0.516 247 G N 1.211 109.949 108.800 -0.105 0.000 2.136 247 G HA2 -0.269 3.854 3.960 0.270 0.000 0.242 247 G HA3 -0.269 3.854 3.960 0.270 0.000 0.242 247 G C 0.092 174.972 174.900 -0.034 0.000 0.989 247 G CA -0.094 44.970 45.100 -0.059 0.000 0.682 247 G HN 0.371 nan 8.290 nan 0.000 0.522 248 I N 1.655 122.213 120.570 -0.022 0.000 2.301 248 I HA 0.241 4.574 4.170 0.270 0.000 0.292 248 I C -0.518 175.646 176.117 0.079 0.000 1.046 248 I CA -0.669 60.660 61.300 0.048 0.000 1.282 248 I CB 0.865 38.927 38.000 0.103 0.000 1.409 248 I HN -0.087 nan 8.210 nan 0.000 0.484 249 D N 7.160 127.600 120.400 0.065 0.000 2.374 249 D HA 0.185 4.987 4.640 0.270 0.000 0.240 249 D C 0.280 176.630 176.300 0.085 0.000 1.229 249 D CA -0.005 54.030 54.000 0.058 0.000 0.895 249 D CB 1.040 41.868 40.800 0.047 0.000 1.046 249 D HN 0.281 nan 8.370 nan 0.000 0.498 250 V N 0.656 120.622 119.914 0.087 0.000 3.403 250 V HA 0.639 4.922 4.120 0.270 0.000 0.305 250 V C 0.298 176.395 176.094 0.006 0.000 1.060 250 V CA -0.747 61.621 62.300 0.113 0.000 1.053 250 V CB 1.564 33.514 31.823 0.212 0.000 1.198 250 V HN 0.241 nan 8.190 nan 0.000 0.447 251 V N 0.743 120.637 119.914 -0.033 0.000 2.680 251 V HA 0.904 5.186 4.120 0.270 0.000 0.309 251 V C -0.781 175.224 176.094 -0.148 0.000 1.052 251 V CA -0.595 61.567 62.300 -0.231 0.000 0.908 251 V CB 1.192 32.858 31.823 -0.262 0.000 1.001 251 V HN 1.412 nan 8.190 nan 0.000 0.431 252 L N 3.341 124.438 121.223 -0.210 0.000 2.466 252 L HA 0.868 5.370 4.340 0.270 0.000 0.258 252 L C -0.675 176.319 176.870 0.207 0.000 0.973 252 L CA 0.000 54.890 54.840 0.083 0.000 0.826 252 L CB 2.287 44.331 42.059 -0.024 0.000 1.372 252 L HN 0.939 nan 8.230 nan 0.000 0.409 253 S N 2.414 118.339 115.700 0.375 0.000 2.519 253 S HA 0.665 5.297 4.470 0.270 0.000 0.309 253 S C -1.160 173.519 174.600 0.132 0.000 1.100 253 S CA -0.450 57.956 58.200 0.342 0.000 1.059 253 S CB 1.017 64.477 63.200 0.433 0.000 1.008 253 S HN 0.739 nan 8.310 nan 0.000 0.478 254 Q N 1.894 121.731 119.800 0.061 0.000 2.342 254 Q HA 0.600 5.102 4.340 0.270 0.000 0.267 254 Q C -1.125 174.811 176.000 -0.108 0.000 1.038 254 Q CA -0.671 55.077 55.803 -0.091 0.000 0.832 254 Q CB 2.177 30.828 28.738 -0.146 0.000 1.323 254 Q HN 0.576 nan 8.270 nan 0.000 0.448 255 S N 1.192 116.731 115.700 -0.268 0.000 2.526 255 S HA 0.474 5.106 4.470 0.270 0.000 0.293 255 S C -1.089 173.270 174.600 -0.403 0.000 1.092 255 S CA -0.340 57.717 58.200 -0.239 0.000 0.980 255 S CB 0.644 63.677 63.200 -0.278 0.000 1.048 255 S HN 0.649 nan 8.310 nan 0.000 0.483 256 Y N 2.644 122.869 120.300 -0.124 0.000 2.584 256 Y HA 0.387 5.108 4.550 0.284 0.000 0.254 256 Y C 1.995 177.738 175.900 -0.262 0.000 1.177 256 Y CA 0.177 58.193 58.100 -0.141 0.000 1.216 256 Y CB -0.076 38.329 38.460 -0.091 0.000 1.172 256 Y HN 0.826 nan 8.280 nan 0.000 0.529 257 A N 0.514 123.188 122.820 -0.244 0.000 1.892 257 A HA -0.245 4.237 4.320 0.270 0.000 0.218 257 A C 2.021 179.086 177.584 -0.865 0.000 1.188 257 A CA 2.164 53.906 52.037 -0.492 0.000 0.631 257 A CB -0.178 18.606 19.000 -0.360 0.000 0.822 257 A HN 0.291 nan 8.150 nan 0.000 0.447 258 K N -0.129 119.893 120.400 -0.631 0.000 2.078 258 K HA -0.014 4.469 4.320 0.270 0.000 0.203 258 K C 1.772 178.167 176.600 -0.341 0.000 1.043 258 K CA 1.247 57.131 56.287 -0.671 0.000 0.960 258 K CB -0.369 31.564 32.500 -0.945 0.000 0.761 258 K HN 0.822 nan 8.250 nan 0.000 0.448 259 N N -0.066 118.570 118.700 -0.107 0.000 2.289 259 N HA -0.183 4.720 4.740 0.270 0.000 0.184 259 N C 1.434 177.179 175.510 0.391 0.000 1.016 259 N CA 1.115 54.320 53.050 0.259 0.000 0.872 259 N CB -0.048 38.652 38.487 0.354 0.000 0.973 259 N HN 0.141 nan 8.380 nan 0.000 0.433 260 M N -0.958 118.736 119.600 0.156 0.000 2.292 260 M HA 0.213 4.856 4.480 0.270 0.000 0.286 260 M C 0.767 177.056 176.300 -0.018 0.000 1.002 260 M CA 0.254 55.608 55.300 0.090 0.000 1.029 260 M CB 1.194 33.760 32.600 -0.056 0.000 1.537 260 M HN 0.343 nan 8.290 nan 0.000 0.543 261 G N 1.702 110.424 108.800 -0.130 0.000 2.176 261 G HA2 -0.243 3.879 3.960 0.270 0.000 0.252 261 G HA3 -0.243 3.879 3.960 0.270 0.000 0.252 261 G C 0.424 175.236 174.900 -0.148 0.000 1.024 261 G CA -0.042 44.974 45.100 -0.141 0.000 0.755 261 G HN 0.468 nan 8.290 nan 0.000 0.507 262 L N -0.730 120.341 121.223 -0.253 0.000 2.627 262 L HA 0.132 4.635 4.340 0.270 0.000 0.233 262 L C 2.446 179.257 176.870 -0.097 0.000 1.144 262 L CA -0.165 54.591 54.840 -0.140 0.000 0.892 262 L CB -0.545 41.437 42.059 -0.129 0.000 1.039 262 L HN 0.374 nan 8.230 nan 0.000 0.442 263 Y N 0.987 121.280 120.300 -0.012 0.000 1.971 263 Y HA -0.433 4.279 4.550 0.271 0.000 0.181 263 Y C 2.454 178.343 175.900 -0.017 0.000 1.167 263 Y CA 1.964 60.058 58.100 -0.010 0.000 0.869 263 Y CB -1.588 36.877 38.460 0.009 0.000 0.693 263 Y HN 0.250 nan 8.280 nan 0.000 0.587 264 G N -1.139 107.762 108.800 0.168 0.000 2.744 264 G HA2 -0.085 4.037 3.960 0.270 0.000 0.211 264 G HA3 -0.085 4.037 3.960 0.270 0.000 0.211 264 G C 1.283 176.189 174.900 0.012 0.000 1.143 264 G CA 0.671 45.815 45.100 0.073 0.000 0.788 264 G HN 0.392 nan 8.290 nan 0.000 0.534 265 E N 0.438 120.630 120.200 -0.013 0.000 2.371 265 E HA 0.004 4.517 4.350 0.270 0.000 0.194 265 E C 0.401 176.948 176.600 -0.088 0.000 1.012 265 E CA -0.040 56.324 56.400 -0.061 0.000 0.860 265 E CB 0.140 29.788 29.700 -0.086 0.000 0.811 265 E HN 0.131 nan 8.360 nan 0.000 0.502 266 R N -0.305 120.154 120.500 -0.067 0.000 2.992 266 R HA -0.157 4.345 4.340 0.270 0.000 0.263 266 R C -0.521 175.717 176.300 -0.104 0.000 0.902 266 R CA 0.768 56.825 56.100 -0.071 0.000 0.667 266 R CB -2.926 27.326 30.300 -0.079 0.000 1.504 266 R HN 0.148 nan 8.270 nan 0.000 0.489 267 A N 0.481 123.248 122.820 -0.087 0.000 2.303 267 A HA 0.880 5.362 4.320 0.270 0.000 0.320 267 A C 0.613 178.303 177.584 0.177 0.000 1.192 267 A CA 0.305 52.266 52.037 -0.127 0.000 0.821 267 A CB 1.999 20.806 19.000 -0.320 0.000 1.188 267 A HN 0.837 nan 8.150 nan 0.000 0.492 268 G N -0.415 108.551 108.800 0.276 0.000 2.600 268 G HA2 0.840 4.962 3.960 0.270 0.000 0.293 268 G HA3 0.840 4.962 3.960 0.270 0.000 0.293 268 G C -1.096 174.107 174.900 0.506 0.000 1.408 268 G CA 0.152 45.507 45.100 0.425 0.000 0.782 268 G HN 1.918 nan 8.290 nan 0.000 0.482 269 A N -0.968 122.072 122.820 0.366 0.000 2.594 269 A HA 0.756 5.238 4.320 0.270 0.000 0.295 269 A C -2.064 175.681 177.584 0.269 0.000 1.071 269 A CA -0.566 51.651 52.037 0.301 0.000 0.685 269 A CB 1.790 20.891 19.000 0.168 0.000 1.285 269 A HN 1.719 nan 8.150 nan 0.000 0.405 270 F N 1.399 121.411 119.950 0.102 0.000 2.458 270 F HA 0.758 5.446 4.527 0.268 0.000 0.336 270 F C -0.172 175.639 175.800 0.018 0.000 1.114 270 F CA -0.078 57.960 58.000 0.065 0.000 0.987 270 F CB 2.050 41.087 39.000 0.062 0.000 1.130 270 F HN 0.492 nan 8.300 nan 0.000 0.458 271 T N 5.380 119.416 114.554 -0.863 0.000 2.893 271 T HA 0.641 5.153 4.350 0.270 0.000 0.291 271 T C -1.329 172.853 174.700 -0.864 0.000 1.028 271 T CA -0.601 61.116 62.100 -0.639 0.000 0.995 271 T CB 1.880 70.595 68.868 -0.254 0.000 1.051 271 T HN 0.357 nan 8.240 nan 0.000 0.470 272 V N 4.139 123.738 119.914 -0.524 0.000 2.444 272 V HA 0.427 4.709 4.120 0.270 0.000 0.294 272 V C -0.494 175.520 176.094 -0.133 0.000 1.022 272 V CA -0.960 61.131 62.300 -0.349 0.000 0.850 272 V CB 1.538 33.173 31.823 -0.314 0.000 0.992 272 V HN 0.730 nan 8.190 nan 0.000 0.426 273 I N 4.060 124.585 120.570 -0.075 0.000 2.352 273 I HA 0.342 4.674 4.170 0.270 0.000 0.290 273 I C 0.346 176.467 176.117 0.008 0.000 1.036 273 I CA 0.258 61.554 61.300 -0.006 0.000 1.336 273 I CB 0.769 38.768 38.000 -0.001 0.000 1.407 273 I HN 0.596 nan 8.210 nan 0.000 0.497 274 C N 5.592 124.896 119.300 0.006 0.000 2.531 274 C HA 0.409 5.031 4.460 0.270 0.000 0.369 274 C C 2.156 177.151 174.990 0.009 0.000 1.258 274 C CA -0.689 58.334 59.018 0.008 0.000 1.876 274 C CB 2.066 29.793 27.740 -0.022 0.000 2.256 274 C HN 0.812 nan 8.230 nan 0.000 0.510 275 R N 0.291 120.798 120.500 0.011 0.000 2.115 275 R HA -0.015 4.487 4.340 0.270 0.000 0.230 275 R C -0.251 176.045 176.300 -0.007 0.000 1.111 275 R CA 1.821 57.925 56.100 0.007 0.000 0.976 275 R CB 0.052 30.360 30.300 0.012 0.000 0.870 275 R HN 0.976 nan 8.270 nan 0.000 0.445 276 D N -4.930 115.458 120.400 -0.019 0.000 2.738 276 D HA 0.149 4.952 4.640 0.270 0.000 0.308 276 D C -0.191 176.072 176.300 -0.062 0.000 1.311 276 D CA -0.157 53.822 54.000 -0.035 0.000 0.799 276 D CB 0.306 41.089 40.800 -0.030 0.000 1.332 276 D HN -0.151 nan 8.370 nan 0.000 0.441 277 A N -0.399 122.376 122.820 -0.075 0.000 1.972 277 A HA -0.169 4.314 4.320 0.270 0.000 0.219 277 A C 1.797 179.326 177.584 -0.092 0.000 1.169 277 A CA 1.865 53.837 52.037 -0.109 0.000 0.635 277 A CB -0.847 18.086 19.000 -0.111 0.000 0.810 277 A HN 0.609 nan 8.150 nan 0.000 0.446 278 E N 0.515 120.676 120.200 -0.064 0.000 2.007 278 E HA -0.259 4.254 4.350 0.270 0.000 0.194 278 E C 1.948 178.517 176.600 -0.052 0.000 0.999 278 E CA 1.816 58.185 56.400 -0.052 0.000 0.811 278 E CB -0.464 29.215 29.700 -0.035 0.000 0.762 278 E HN 0.730 nan 8.360 nan 0.000 0.450 279 E N -0.131 120.043 120.200 -0.042 0.000 2.118 279 E HA -0.184 4.329 4.350 0.270 0.000 0.195 279 E C 1.950 178.517 176.600 -0.054 0.000 0.992 279 E CA 1.130 57.509 56.400 -0.033 0.000 0.804 279 E CB -0.180 29.513 29.700 -0.012 0.000 0.741 279 E HN 0.324 nan 8.360 nan 0.000 0.458 280 A N 1.303 124.073 122.820 -0.083 0.000 1.940 280 A HA -0.203 4.279 4.320 0.270 0.000 0.219 280 A C 2.055 179.562 177.584 -0.128 0.000 1.176 280 A CA 1.427 53.389 52.037 -0.126 0.000 0.631 280 A CB -0.338 18.548 19.000 -0.190 0.000 0.814 280 A HN 0.063 nan 8.150 nan 0.000 0.446 281 K N -0.222 120.111 120.400 -0.110 0.000 2.097 281 K HA -0.073 4.410 4.320 0.270 0.000 0.205 281 K C 2.147 178.703 176.600 -0.074 0.000 1.050 281 K CA 1.213 57.443 56.287 -0.094 0.000 0.938 281 K CB -0.318 32.135 32.500 -0.078 0.000 0.718 281 K HN 0.537 nan 8.250 nan 0.000 0.442 282 R N 0.291 120.752 120.500 -0.065 0.000 2.066 282 R HA -0.046 4.456 4.340 0.270 0.000 0.232 282 R C 2.386 178.641 176.300 -0.074 0.000 1.131 282 R CA 1.017 57.082 56.100 -0.058 0.000 0.955 282 R CB -0.499 29.772 30.300 -0.047 0.000 0.851 282 R HN -0.063 nan 8.270 nan 0.000 0.432 283 V N 1.456 121.323 119.914 -0.077 0.000 2.295 283 V HA -0.252 4.031 4.120 0.270 0.000 0.246 283 V C 2.391 178.414 176.094 -0.118 0.000 1.049 283 V CA 1.941 64.189 62.300 -0.086 0.000 1.024 283 V CB -0.522 31.251 31.823 -0.084 0.000 0.648 283 V HN 0.406 nan 8.190 nan 0.000 0.447 284 E N 0.724 120.856 120.200 -0.113 0.000 2.070 284 E HA -0.282 4.230 4.350 0.270 0.000 0.197 284 E C 2.378 178.946 176.600 -0.052 0.000 1.004 284 E CA 1.916 58.260 56.400 -0.093 0.000 0.805 284 E CB -0.192 29.451 29.700 -0.095 0.000 0.744 284 E HN 0.718 nan 8.360 nan 0.000 0.451 285 S N 0.042 115.715 115.700 -0.044 0.000 2.370 285 S HA -0.206 4.427 4.470 0.270 0.000 0.226 285 S C 1.968 176.575 174.600 0.012 0.000 1.033 285 S CA 1.105 59.294 58.200 -0.019 0.000 1.011 285 S CB -0.227 62.961 63.200 -0.020 0.000 0.852 285 S HN 0.248 nan 8.310 nan 0.000 0.457 286 Q N 1.024 120.829 119.800 0.009 0.000 2.123 286 Q HA 0.198 4.700 4.340 0.270 0.000 0.199 286 Q C 2.376 178.487 176.000 0.184 0.000 0.966 286 Q CA 0.943 56.797 55.803 0.085 0.000 0.845 286 Q CB -0.621 28.045 28.738 -0.119 0.000 0.907 286 Q HN 0.577 nan 8.270 nan 0.000 0.439 287 L N 0.385 121.662 121.223 0.090 0.000 2.141 287 L HA -0.178 4.324 4.340 0.270 0.000 0.209 287 L C 2.198 179.102 176.870 0.058 0.000 1.094 287 L CA 1.106 55.992 54.840 0.078 0.000 0.763 287 L CB -0.137 41.897 42.059 -0.042 0.000 0.908 287 L HN 0.146 nan 8.230 nan 0.000 0.437 288 K N 0.067 120.484 120.400 0.029 0.000 2.103 288 K HA -0.075 4.407 4.320 0.270 0.000 0.204 288 K C 1.953 178.551 176.600 -0.003 0.000 1.052 288 K CA 1.097 57.384 56.287 -0.000 0.000 0.945 288 K CB -0.050 32.444 32.500 -0.009 0.000 0.722 288 K HN 0.197 nan 8.250 nan 0.000 0.443 289 I N 0.541 121.133 120.570 0.037 0.000 2.394 289 I HA -0.236 4.096 4.170 0.270 0.000 0.251 289 I C 2.019 178.158 176.117 0.036 0.000 1.136 289 I CA 0.619 61.944 61.300 0.042 0.000 1.425 289 I CB -0.027 38.023 38.000 0.083 0.000 1.079 289 I HN 0.102 nan 8.210 nan 0.000 0.425 290 L N 0.546 121.810 121.223 0.069 0.000 2.095 290 L HA -0.067 4.435 4.340 0.270 0.000 0.204 290 L C 2.213 179.055 176.870 -0.046 0.000 1.080 290 L CA 1.773 56.646 54.840 0.055 0.000 0.759 290 L CB -0.212 41.941 42.059 0.156 0.000 0.914 290 L HN 0.092 nan 8.230 nan 0.000 0.439 291 I N -1.315 119.192 120.570 -0.106 0.000 2.500 291 I HA -0.206 4.126 4.170 0.270 0.000 0.252 291 I C 2.567 178.443 176.117 -0.401 0.000 1.142 291 I CA 0.559 61.672 61.300 -0.311 0.000 1.451 291 I CB -0.239 37.592 38.000 -0.281 0.000 1.093 291 I HN 0.224 nan 8.210 nan 0.000 0.430 292 R N 1.914 122.279 120.500 -0.225 0.000 2.097 292 R HA -0.167 4.335 4.340 0.270 0.000 0.236 292 R C -0.809 175.386 176.300 -0.174 0.000 1.135 292 R CA 2.075 58.062 56.100 -0.188 0.000 0.934 292 R CB -1.274 28.958 30.300 -0.113 0.000 0.846 292 R HN 0.203 nan 8.270 nan 0.000 0.431 293 P HA -0.027 nan 4.420 nan 0.000 0.242 293 P C 0.596 177.845 177.300 -0.085 0.000 1.197 293 P CA 1.185 64.234 63.100 -0.084 0.000 0.765 293 P CB 0.092 31.761 31.700 -0.052 0.000 0.936 294 M N -1.704 117.802 119.600 -0.156 0.000 2.556 294 M HA 0.069 4.711 4.480 0.270 0.000 0.259 294 M C 0.848 177.156 176.300 0.014 0.000 1.175 294 M CA 1.381 56.627 55.300 -0.089 0.000 1.202 294 M CB 0.288 32.810 32.600 -0.131 0.000 1.298 294 M HN -0.003 nan 8.290 nan 0.000 0.492 295 Y N -4.740 115.551 120.300 -0.015 0.000 2.926 295 Y HA 0.511 5.223 4.550 0.270 0.000 0.279 295 Y C 0.903 176.783 175.900 -0.034 0.000 1.035 295 Y CA 0.035 58.124 58.100 -0.019 0.000 1.268 295 Y CB -0.214 38.239 38.460 -0.010 0.000 1.392 295 Y HN 0.145 nan 8.280 nan 0.000 0.585 296 S N 1.049 116.620 115.700 -0.215 0.000 1.694 296 S HA -0.342 4.291 4.470 0.270 0.000 0.236 296 S C 0.021 174.544 174.600 -0.127 0.000 0.821 296 S CA 2.316 60.416 58.200 -0.168 0.000 1.530 296 S CB -1.538 61.586 63.200 -0.128 0.000 1.703 296 S HN 1.076 nan 8.310 nan 0.000 0.517 297 N N 0.829 119.564 118.700 0.058 0.000 2.598 297 N HA 0.659 5.561 4.740 0.270 0.000 0.263 297 N C -3.370 172.322 175.510 0.303 0.000 1.254 297 N CA -1.330 51.803 53.050 0.139 0.000 0.863 297 N CB 1.531 40.021 38.487 0.005 0.000 1.586 297 N HN 0.246 nan 8.380 nan 0.000 0.491 298 P HA 0.390 nan 4.420 nan 0.000 0.278 298 P C -2.627 174.678 177.300 0.008 0.000 1.258 298 P CA -1.237 61.919 63.100 0.094 0.000 0.811 298 P CB -0.075 31.680 31.700 0.092 0.000 1.063 299 P HA 0.080 nan 4.420 nan 0.000 0.271 299 P C 0.953 178.192 177.300 -0.101 0.000 1.226 299 P CA 0.031 63.086 63.100 -0.076 0.000 0.765 299 P CB 0.475 32.113 31.700 -0.104 0.000 0.835 300 M N 2.414 121.969 119.600 -0.075 0.000 2.388 300 M HA -0.099 4.544 4.480 0.270 0.000 0.265 300 M C 1.195 177.415 176.300 -0.132 0.000 1.088 300 M CA 1.309 56.551 55.300 -0.096 0.000 1.134 300 M CB -0.622 31.950 32.600 -0.046 0.000 1.384 300 M HN 0.068 nan 8.290 nan 0.000 0.447 301 N N 1.288 119.917 118.700 -0.119 0.000 2.013 301 N HA -0.089 4.814 4.740 0.270 0.000 0.195 301 N C 1.938 177.344 175.510 -0.173 0.000 1.051 301 N CA 2.739 55.717 53.050 -0.122 0.000 0.851 301 N CB -0.818 37.615 38.487 -0.091 0.000 1.044 301 N HN 0.501 nan 8.380 nan 0.000 0.422 302 G N -0.221 108.457 108.800 -0.202 0.000 2.513 302 G HA2 -0.270 3.852 3.960 0.270 0.000 0.219 302 G HA3 -0.270 3.852 3.960 0.270 0.000 0.219 302 G C 1.563 176.212 174.900 -0.418 0.000 1.160 302 G CA 1.483 46.423 45.100 -0.267 0.000 0.767 302 G HN 0.545 nan 8.290 nan 0.000 0.571 303 A N 0.457 122.955 122.820 -0.537 0.000 1.902 303 A HA 0.012 4.494 4.320 0.270 0.000 0.217 303 A C 2.444 179.803 177.584 -0.375 0.000 1.181 303 A CA 1.678 53.241 52.037 -0.790 0.000 0.623 303 A CB -0.408 18.155 19.000 -0.729 0.000 0.818 303 A HN 0.363 nan 8.150 nan 0.000 0.443 304 R N -0.637 119.721 120.500 -0.236 0.000 2.073 304 R HA -0.080 4.423 4.340 0.270 0.000 0.234 304 R C 2.033 178.252 176.300 -0.136 0.000 1.134 304 R CA 1.725 57.743 56.100 -0.136 0.000 0.952 304 R CB -0.484 29.752 30.300 -0.106 0.000 0.850 304 R HN 0.585 nan 8.270 nan 0.000 0.433 305 I N 0.269 120.737 120.570 -0.169 0.000 2.179 305 I HA -0.261 4.072 4.170 0.270 0.000 0.242 305 I C 2.592 178.585 176.117 -0.207 0.000 1.088 305 I CA 1.261 62.462 61.300 -0.165 0.000 1.357 305 I CB -0.377 37.525 38.000 -0.164 0.000 1.051 305 I HN 0.212 nan 8.210 nan 0.000 0.409 306 A N -0.346 122.312 122.820 -0.271 0.000 1.877 306 A HA -0.233 4.249 4.320 0.270 0.000 0.216 306 A C 2.489 179.954 177.584 -0.199 0.000 1.186 306 A CA 2.173 54.010 52.037 -0.333 0.000 0.620 306 A CB -0.858 17.847 19.000 -0.491 0.000 0.822 306 A HN 0.380 nan 8.150 nan 0.000 0.443 307 S N -0.885 114.782 115.700 -0.054 0.000 2.370 307 S HA -0.148 4.484 4.470 0.270 0.000 0.226 307 S C 1.915 176.480 174.600 -0.057 0.000 1.033 307 S CA 1.584 59.781 58.200 -0.006 0.000 1.011 307 S CB -0.431 62.801 63.200 0.053 0.000 0.852 307 S HN 0.402 nan 8.310 nan 0.000 0.457 308 L N 1.309 122.488 121.223 -0.074 0.000 2.046 308 L HA 0.071 4.574 4.340 0.270 0.000 0.208 308 L C 2.100 178.928 176.870 -0.069 0.000 1.077 308 L CA 1.573 56.376 54.840 -0.062 0.000 0.747 308 L CB -0.467 41.554 42.059 -0.062 0.000 0.896 308 L HN 0.399 nan 8.230 nan 0.000 0.432 309 I N -1.316 119.182 120.570 -0.120 0.000 2.202 309 I HA -0.314 4.018 4.170 0.270 0.000 0.242 309 I C 2.185 178.244 176.117 -0.097 0.000 1.091 309 I CA 1.285 62.509 61.300 -0.127 0.000 1.368 309 I CB -0.244 37.593 38.000 -0.271 0.000 1.058 309 I HN 0.205 nan 8.210 nan 0.000 0.410 310 L N 0.253 121.382 121.223 -0.157 0.000 2.156 310 L HA -0.124 4.378 4.340 0.270 0.000 0.208 310 L C 1.935 178.790 176.870 -0.025 0.000 1.095 310 L CA 0.915 55.701 54.840 -0.090 0.000 0.770 310 L CB -0.576 41.397 42.059 -0.143 0.000 0.914 310 L HN 0.303 nan 8.230 nan 0.000 0.439 311 N N -1.097 117.585 118.700 -0.031 0.000 2.424 311 N HA -0.005 4.897 4.740 0.270 0.000 0.178 311 N C 0.270 175.781 175.510 0.003 0.000 1.060 311 N CA 0.530 53.575 53.050 -0.009 0.000 0.901 311 N CB 0.329 38.810 38.487 -0.010 0.000 0.979 311 N HN 0.139 nan 8.380 nan 0.000 0.451 312 T N 2.555 117.111 114.554 0.003 0.000 2.801 312 T HA 0.232 4.744 4.350 0.270 0.000 0.306 312 T C -1.768 172.951 174.700 0.031 0.000 1.020 312 T CA -1.482 60.626 62.100 0.013 0.000 0.948 312 T CB 2.334 71.205 68.868 0.005 0.000 0.962 312 T HN -0.040 nan 8.240 nan 0.000 0.465 313 P HA -0.182 nan 4.420 nan 0.000 0.216 313 P C 1.412 178.740 177.300 0.046 0.000 1.154 313 P CA 0.978 64.101 63.100 0.039 0.000 0.865 313 P CB 0.389 32.106 31.700 0.029 0.000 0.789 314 E N -0.585 119.638 120.200 0.038 0.000 2.150 314 E HA -0.117 4.395 4.350 0.270 0.000 0.193 314 E C 1.908 178.542 176.600 0.057 0.000 0.985 314 E CA 0.873 57.297 56.400 0.040 0.000 0.814 314 E CB -0.807 28.911 29.700 0.030 0.000 0.752 314 E HN 0.131 nan 8.360 nan 0.000 0.466 315 L N 0.082 121.340 121.223 0.059 0.000 2.095 315 L HA -0.002 4.500 4.340 0.270 0.000 0.204 315 L C 2.878 179.838 176.870 0.149 0.000 1.080 315 L CA 1.095 55.982 54.840 0.079 0.000 0.759 315 L CB -0.447 41.636 42.059 0.039 0.000 0.914 315 L HN 0.158 nan 8.230 nan 0.000 0.439 316 R N 0.844 121.434 120.500 0.150 0.000 2.091 316 R HA -0.241 4.262 4.340 0.270 0.000 0.238 316 R C 2.282 178.731 176.300 0.249 0.000 1.136 316 R CA 1.765 58.025 56.100 0.266 0.000 0.959 316 R CB -0.009 30.413 30.300 0.202 0.000 0.856 316 R HN 0.066 nan 8.270 nan 0.000 0.437 317 K N 0.868 121.349 120.400 0.134 0.000 2.032 317 K HA -0.195 4.287 4.320 0.270 0.000 0.209 317 K C 1.926 178.568 176.600 0.070 0.000 1.048 317 K CA 2.082 58.414 56.287 0.075 0.000 0.927 317 K CB -0.153 32.378 32.500 0.052 0.000 0.712 317 K HN 0.252 nan 8.250 nan 0.000 0.441 318 E N -1.180 119.081 120.200 0.102 0.000 2.110 318 E HA -0.208 4.305 4.350 0.270 0.000 0.193 318 E C 1.702 178.387 176.600 0.141 0.000 0.988 318 E CA 1.156 57.616 56.400 0.101 0.000 0.804 318 E CB -0.212 29.549 29.700 0.103 0.000 0.745 318 E HN 0.484 nan 8.360 nan 0.000 0.458 319 W N 1.280 122.592 121.300 0.021 0.000 2.335 319 W HA -0.200 4.622 4.660 0.269 0.000 0.311 319 W C 1.617 178.155 176.519 0.032 0.000 1.213 319 W CA 1.650 59.011 57.345 0.027 0.000 1.274 319 W CB -0.539 28.935 29.460 0.024 0.000 1.148 319 W HN 0.045 nan 8.180 nan 0.000 0.498 320 L N 0.051 121.067 121.223 -0.345 0.000 2.083 320 L HA -0.246 4.256 4.340 0.270 0.000 0.209 320 L C 2.309 179.016 176.870 -0.273 0.000 1.083 320 L CA 1.324 55.880 54.840 -0.473 0.000 0.752 320 L CB -1.486 40.365 42.059 -0.347 0.000 0.899 320 L HN -0.123 nan 8.230 nan 0.000 0.433 321 V N -0.257 119.578 119.914 -0.132 0.000 2.295 321 V HA -0.255 4.028 4.120 0.270 0.000 0.246 321 V C 2.453 178.507 176.094 -0.068 0.000 1.049 321 V CA 1.793 64.047 62.300 -0.077 0.000 1.024 321 V CB -0.497 31.312 31.823 -0.022 0.000 0.648 321 V HN 0.437 nan 8.190 nan 0.000 0.447 322 E N -0.271 119.911 120.200 -0.030 0.000 2.051 322 E HA -0.208 4.304 4.350 0.270 0.000 0.192 322 E C 2.323 178.916 176.600 -0.011 0.000 0.991 322 E CA 1.550 57.979 56.400 0.048 0.000 0.799 322 E CB -0.352 29.449 29.700 0.168 0.000 0.748 322 E HN 0.402 nan 8.360 nan 0.000 0.449 323 V N 1.685 121.513 119.914 -0.144 0.000 2.332 323 V HA -0.306 3.976 4.120 0.270 0.000 0.248 323 V C 2.388 178.382 176.094 -0.167 0.000 1.055 323 V CA 2.268 64.473 62.300 -0.158 0.000 1.038 323 V CB -0.266 31.348 31.823 -0.349 0.000 0.651 323 V HN 0.188 nan 8.190 nan 0.000 0.450 324 K N -0.375 119.913 120.400 -0.187 0.000 2.097 324 K HA -0.117 4.365 4.320 0.270 0.000 0.206 324 K C 2.068 178.590 176.600 -0.131 0.000 1.049 324 K CA 1.756 57.951 56.287 -0.153 0.000 0.933 324 K CB -0.775 31.643 32.500 -0.136 0.000 0.717 324 K HN 0.556 nan 8.250 nan 0.000 0.442 325 G N 1.349 110.085 108.800 -0.106 0.000 2.446 325 G HA2 -0.280 3.843 3.960 0.270 0.000 0.217 325 G HA3 -0.280 3.843 3.960 0.270 0.000 0.217 325 G C 1.483 176.305 174.900 -0.131 0.000 1.168 325 G CA 1.199 46.244 45.100 -0.093 0.000 0.771 325 G HN 0.250 nan 8.290 nan 0.000 0.551 326 M N 0.864 120.335 119.600 -0.214 0.000 2.065 326 M HA -0.073 4.569 4.480 0.270 0.000 0.259 326 M C 3.082 179.186 176.300 -0.327 0.000 1.069 326 M CA 1.699 56.758 55.300 -0.401 0.000 1.110 326 M CB -0.506 31.703 32.600 -0.653 0.000 1.328 326 M HN 0.305 nan 8.290 nan 0.000 0.405 327 A N 0.222 122.825 122.820 -0.361 0.000 1.933 327 A HA -0.174 4.308 4.320 0.270 0.000 0.218 327 A C 1.734 179.204 177.584 -0.190 0.000 1.175 327 A CA 1.969 53.802 52.037 -0.339 0.000 0.628 327 A CB -0.694 18.132 19.000 -0.291 0.000 0.814 327 A HN 0.395 nan 8.150 nan 0.000 0.444 328 D N -0.798 119.520 120.400 -0.138 0.000 2.117 328 D HA -0.134 4.668 4.640 0.270 0.000 0.197 328 D C 2.079 178.339 176.300 -0.067 0.000 0.987 328 D CA 1.168 55.114 54.000 -0.090 0.000 0.829 328 D CB -0.294 40.461 40.800 -0.075 0.000 0.961 328 D HN 0.506 nan 8.370 nan 0.000 0.460 329 R N 0.304 120.774 120.500 -0.049 0.000 2.081 329 R HA -0.051 4.451 4.340 0.270 0.000 0.235 329 R C 2.351 178.637 176.300 -0.025 0.000 1.131 329 R CA 0.793 56.884 56.100 -0.014 0.000 0.960 329 R CB -0.231 30.095 30.300 0.043 0.000 0.856 329 R HN 0.167 nan 8.270 nan 0.000 0.436 330 I N 0.395 120.942 120.570 -0.038 0.000 2.252 330 I HA -0.273 4.059 4.170 0.270 0.000 0.245 330 I C 2.165 178.243 176.117 -0.066 0.000 1.102 330 I CA 1.157 62.420 61.300 -0.061 0.000 1.385 330 I CB -0.107 37.831 38.000 -0.102 0.000 1.064 330 I HN 0.214 nan 8.210 nan 0.000 0.414 331 I N -0.282 120.243 120.570 -0.074 0.000 2.226 331 I HA -0.319 4.013 4.170 0.270 0.000 0.245 331 I C 2.778 178.867 176.117 -0.047 0.000 1.100 331 I CA 1.321 62.586 61.300 -0.058 0.000 1.374 331 I CB -0.365 37.598 38.000 -0.062 0.000 1.057 331 I HN 0.209 nan 8.210 nan 0.000 0.413 332 S N 0.884 116.556 115.700 -0.047 0.000 2.359 332 S HA -0.240 4.392 4.470 0.270 0.000 0.223 332 S C 2.174 176.750 174.600 -0.040 0.000 1.039 332 S CA 1.578 59.754 58.200 -0.040 0.000 1.042 332 S CB -0.091 63.087 63.200 -0.037 0.000 0.915 332 S HN 0.240 nan 8.310 nan 0.000 0.439 333 M N 0.882 120.456 119.600 -0.043 0.000 2.202 333 M HA -0.031 4.611 4.480 0.270 0.000 0.262 333 M C 2.217 178.486 176.300 -0.052 0.000 1.063 333 M CA 1.363 56.635 55.300 -0.047 0.000 1.097 333 M CB -1.354 31.217 32.600 -0.049 0.000 1.382 333 M HN 0.376 nan 8.290 nan 0.000 0.413 334 R N -0.740 119.731 120.500 -0.049 0.000 2.075 334 R HA -0.066 4.436 4.340 0.270 0.000 0.232 334 R C 2.310 178.580 176.300 -0.050 0.000 1.126 334 R CA 1.705 57.776 56.100 -0.048 0.000 0.963 334 R CB -0.505 29.773 30.300 -0.036 0.000 0.858 334 R HN 0.336 nan 8.270 nan 0.000 0.435 335 T N 1.030 115.559 114.554 -0.041 0.000 2.674 335 T HA -0.174 4.339 4.350 0.270 0.000 0.265 335 T C 1.816 176.492 174.700 -0.041 0.000 1.039 335 T CA 1.248 63.327 62.100 -0.035 0.000 1.150 335 T CB -0.125 68.725 68.868 -0.030 0.000 0.864 335 T HN 0.310 nan 8.240 nan 0.000 0.427 336 Q N 0.046 119.819 119.800 -0.044 0.000 2.135 336 Q HA -0.094 4.408 4.340 0.270 0.000 0.204 336 Q C 2.329 178.291 176.000 -0.065 0.000 0.981 336 Q CA 1.081 56.857 55.803 -0.046 0.000 0.856 336 Q CB -0.313 28.402 28.738 -0.039 0.000 0.902 336 Q HN 0.313 nan 8.270 nan 0.000 0.425 337 L N -0.032 121.141 121.223 -0.083 0.000 2.017 337 L HA -0.152 4.350 4.340 0.270 0.000 0.208 337 L C 2.079 178.852 176.870 -0.161 0.000 1.073 337 L CA 1.548 56.310 54.840 -0.129 0.000 0.745 337 L CB -0.601 41.376 42.059 -0.137 0.000 0.894 337 L HN -0.021 nan 8.230 nan 0.000 0.432 338 V N -0.206 119.639 119.914 -0.115 0.000 2.261 338 V HA -0.274 4.009 4.120 0.270 0.000 0.246 338 V C 2.862 178.923 176.094 -0.055 0.000 1.047 338 V CA 1.841 64.095 62.300 -0.076 0.000 1.015 338 V CB -1.149 30.667 31.823 -0.011 0.000 0.642 338 V HN 0.760 nan 8.190 nan 0.000 0.446 339 S N 0.522 116.195 115.700 -0.044 0.000 2.370 339 S HA -0.306 4.326 4.470 0.270 0.000 0.226 339 S C 1.742 176.314 174.600 -0.048 0.000 1.033 339 S CA 2.286 60.466 58.200 -0.033 0.000 1.011 339 S CB -0.978 62.207 63.200 -0.026 0.000 0.852 339 S HN 0.725 nan 8.310 nan 0.000 0.457 340 N N 0.704 119.363 118.700 -0.068 0.000 2.331 340 N HA 0.105 5.007 4.740 0.270 0.000 0.180 340 N C 1.765 177.213 175.510 -0.103 0.000 1.019 340 N CA 1.072 54.079 53.050 -0.072 0.000 0.881 340 N CB -0.187 38.260 38.487 -0.066 0.000 0.972 340 N HN 0.393 nan 8.380 nan 0.000 0.435 341 L N 1.126 122.257 121.223 -0.154 0.000 2.131 341 L HA -0.090 4.412 4.340 0.270 0.000 0.206 341 L C 2.205 178.994 176.870 -0.135 0.000 1.087 341 L CA 0.985 55.696 54.840 -0.215 0.000 0.767 341 L CB -0.049 41.761 42.059 -0.415 0.000 0.917 341 L HN 0.065 nan 8.230 nan 0.000 0.441 342 K N 0.163 120.527 120.400 -0.059 0.000 2.026 342 K HA -0.241 4.242 4.320 0.270 0.000 0.208 342 K C 2.076 178.639 176.600 -0.062 0.000 1.048 342 K CA 1.393 57.665 56.287 -0.025 0.000 0.929 342 K CB -0.061 32.441 32.500 0.002 0.000 0.713 342 K HN 0.008 nan 8.250 nan 0.000 0.439 343 K N 0.926 121.293 120.400 -0.056 0.000 2.281 343 K HA -0.165 4.318 4.320 0.270 0.000 0.203 343 K C 1.479 178.049 176.600 -0.050 0.000 1.046 343 K CA 1.278 57.540 56.287 -0.042 0.000 0.938 343 K CB 0.219 32.700 32.500 -0.032 0.000 0.737 343 K HN 0.037 nan 8.250 nan 0.000 0.458 344 E N -0.982 119.156 120.200 -0.105 0.000 2.442 344 E HA 0.046 4.558 4.350 0.270 0.000 0.195 344 E C 0.735 177.177 176.600 -0.263 0.000 1.030 344 E CA 0.819 57.145 56.400 -0.124 0.000 0.869 344 E CB 0.771 30.363 29.700 -0.180 0.000 0.857 344 E HN 0.486 nan 8.360 nan 0.000 0.505 345 G N 1.926 110.575 108.800 -0.252 0.000 2.142 345 G HA2 -0.247 3.876 3.960 0.270 0.000 0.225 345 G HA3 -0.247 3.876 3.960 0.270 0.000 0.225 345 G C 0.252 174.995 174.900 -0.261 0.000 1.015 345 G CA 0.515 45.507 45.100 -0.180 0.000 0.716 345 G HN 0.209 nan 8.290 nan 0.000 0.508 346 S N 0.206 115.701 115.700 -0.342 0.000 2.488 346 S HA 0.497 5.129 4.470 0.270 0.000 0.278 346 S C 1.862 176.491 174.600 0.049 0.000 1.259 346 S CA 0.764 58.934 58.200 -0.050 0.000 1.061 346 S CB 0.670 64.031 63.200 0.268 0.000 0.910 346 S HN 1.380 nan 8.310 nan 0.000 0.491 347 S N 4.088 119.761 115.700 -0.045 0.000 2.436 347 S HA 0.015 4.647 4.470 0.270 0.000 0.228 347 S C 0.502 174.987 174.600 -0.191 0.000 1.014 347 S CA 0.220 58.332 58.200 -0.147 0.000 0.950 347 S CB -0.620 62.460 63.200 -0.200 0.000 0.784 347 S HN 0.879 nan 8.310 nan 0.000 0.504 348 H N 2.258 121.310 119.070 -0.030 0.000 2.913 348 H HA 0.304 5.022 4.556 0.270 0.000 0.365 348 H C 0.338 175.403 175.328 -0.439 0.000 1.155 348 H CA 0.319 56.185 56.048 -0.304 0.000 1.417 348 H CB 0.166 29.568 29.762 -0.601 0.000 1.386 348 H HN 0.210 nan 8.280 nan 0.000 0.614 349 N N 1.754 120.250 118.700 -0.340 0.000 2.414 349 N HA 0.016 4.919 4.740 0.270 0.000 0.256 349 N C -1.148 174.193 175.510 -0.282 0.000 1.029 349 N CA -0.481 52.444 53.050 -0.208 0.000 0.948 349 N CB 0.281 38.716 38.487 -0.087 0.000 1.102 349 N HN 0.576 nan 8.380 nan 0.000 0.496 350 W N 2.567 123.935 121.300 0.113 0.000 2.693 350 W HA 0.209 5.028 4.660 0.266 0.000 0.415 350 W C 1.655 178.082 176.519 -0.153 0.000 0.932 350 W CA -0.493 56.818 57.345 -0.056 0.000 2.200 350 W CB 0.266 29.671 29.460 -0.092 0.000 1.188 350 W HN 0.626 nan 8.180 nan 0.000 0.665 351 Q N 0.549 120.450 119.800 0.169 0.000 2.084 351 Q HA -0.292 4.210 4.340 0.270 0.000 0.202 351 Q C 2.003 178.061 176.000 0.096 0.000 0.978 351 Q CA 2.069 57.940 55.803 0.112 0.000 0.844 351 Q CB -1.082 27.713 28.738 0.095 0.000 0.898 351 Q HN 0.462 nan 8.270 nan 0.000 0.426 352 H N 1.516 120.651 119.070 0.108 0.000 2.362 352 H HA -0.196 4.521 4.556 0.267 0.000 0.294 352 H C 2.040 177.452 175.328 0.140 0.000 1.113 352 H CA 1.770 57.889 56.048 0.119 0.000 1.253 352 H CB -1.110 28.737 29.762 0.142 0.000 1.363 352 H HN 0.379 nan 8.280 nan 0.000 0.494 353 I N 1.667 122.104 120.570 -0.222 0.000 2.315 353 I HA -0.239 4.093 4.170 0.270 0.000 0.251 353 I C 2.242 178.352 176.117 -0.012 0.000 1.125 353 I CA 2.133 63.373 61.300 -0.100 0.000 1.392 353 I CB -0.391 37.521 38.000 -0.147 0.000 1.065 353 I HN 0.489 nan 8.210 nan 0.000 0.424 354 T N -4.106 110.449 114.554 0.001 0.000 3.044 354 T HA 0.072 4.585 4.350 0.270 0.000 0.250 354 T C 1.317 176.034 174.700 0.027 0.000 1.081 354 T CA 0.045 62.151 62.100 0.010 0.000 1.040 354 T CB 0.029 68.899 68.868 0.003 0.000 0.962 354 T HN 0.149 nan 8.240 nan 0.000 0.506 355 D N 1.633 122.065 120.400 0.053 0.000 2.183 355 D HA 0.055 4.858 4.640 0.270 0.000 0.205 355 D C 0.931 177.273 176.300 0.070 0.000 0.962 355 D CA 0.568 54.602 54.000 0.057 0.000 0.849 355 D CB -0.124 40.719 40.800 0.071 0.000 0.978 355 D HN 0.506 nan 8.370 nan 0.000 0.488 356 Q N 0.372 120.231 119.800 0.099 0.000 2.361 356 Q HA 0.272 4.774 4.340 0.270 0.000 0.276 356 Q C -0.163 175.885 176.000 0.080 0.000 1.022 356 Q CA 0.426 56.298 55.803 0.115 0.000 0.898 356 Q CB 1.312 30.147 28.738 0.162 0.000 1.246 356 Q HN 0.154 nan 8.270 nan 0.000 0.410 357 I N 1.449 122.073 120.570 0.090 0.000 2.474 357 I HA 0.584 4.916 4.170 0.270 0.000 0.294 357 I C 0.635 176.781 176.117 0.047 0.000 1.005 357 I CA -0.139 61.199 61.300 0.064 0.000 1.113 357 I CB 1.762 39.819 38.000 0.096 0.000 1.289 357 I HN 0.864 nan 8.210 nan 0.000 0.436 358 G N 4.567 113.359 108.800 -0.013 0.000 2.482 358 G HA2 -0.252 3.870 3.960 0.270 0.000 0.214 358 G HA3 -0.252 3.870 3.960 0.270 0.000 0.214 358 G C 0.286 175.109 174.900 -0.128 0.000 1.271 358 G CA 0.132 45.187 45.100 -0.074 0.000 0.944 358 G HN 0.580 nan 8.290 nan 0.000 0.568 359 M N -0.637 118.824 119.600 -0.233 0.000 2.254 359 M HA 0.286 4.928 4.480 0.270 0.000 0.265 359 M C 0.233 176.118 176.300 -0.691 0.000 1.066 359 M CA 1.218 56.239 55.300 -0.466 0.000 1.123 359 M CB -0.062 32.115 32.600 -0.704 0.000 1.388 359 M HN 0.292 nan 8.290 nan 0.000 0.425 360 F N -1.036 118.936 119.950 0.036 0.000 2.450 360 F HA 0.380 5.064 4.527 0.261 0.000 0.332 360 F C -0.121 175.746 175.800 0.112 0.000 1.093 360 F CA -1.344 56.705 58.000 0.082 0.000 1.003 360 F CB 1.186 40.236 39.000 0.085 0.000 1.151 360 F HN -0.119 nan 8.300 nan 0.000 0.474 361 C N 4.546 124.047 119.300 0.336 0.000 2.397 361 C HA 0.618 5.240 4.460 0.270 0.000 0.325 361 C C -1.129 174.094 174.990 0.388 0.000 1.201 361 C CA -0.955 58.237 59.018 0.290 0.000 1.377 361 C CB -0.635 27.205 27.740 0.167 0.000 2.038 361 C HN 0.658 nan 8.230 nan 0.000 0.457 362 F N 5.592 125.637 119.950 0.159 0.000 2.368 362 F HA 0.288 4.982 4.527 0.278 0.000 0.362 362 F C 1.956 177.914 175.800 0.263 0.000 1.137 362 F CA 0.150 58.226 58.000 0.127 0.000 1.161 362 F CB 1.466 40.449 39.000 -0.028 0.000 1.265 362 F HN 0.836 nan 8.300 nan 0.000 0.530 363 T N -0.067 114.644 114.554 0.261 0.000 2.821 363 T HA 0.083 4.596 4.350 0.270 0.000 0.267 363 T C 1.742 176.709 174.700 0.444 0.000 1.046 363 T CA 1.064 63.376 62.100 0.353 0.000 1.139 363 T CB -0.447 68.532 68.868 0.185 0.000 0.871 363 T HN 1.009 nan 8.240 nan 0.000 0.454 364 G N 0.882 109.812 108.800 0.216 0.000 2.179 364 G HA2 -0.161 3.961 3.960 0.270 0.000 0.220 364 G HA3 -0.161 3.961 3.960 0.270 0.000 0.220 364 G C -0.023 174.918 174.900 0.068 0.000 0.990 364 G CA -0.041 45.134 45.100 0.125 0.000 0.646 364 G HN 0.639 nan 8.290 nan 0.000 0.517 365 L N 0.130 121.399 121.223 0.075 0.000 2.483 365 L HA 0.391 4.894 4.340 0.270 0.000 0.276 365 L C 0.855 177.715 176.870 -0.017 0.000 1.213 365 L CA 0.006 54.869 54.840 0.037 0.000 0.843 365 L CB 0.528 42.598 42.059 0.018 0.000 1.107 365 L HN -0.010 nan 8.230 nan 0.000 0.487 366 K N 3.201 123.592 120.400 -0.015 0.000 2.095 366 K HA 0.297 4.780 4.320 0.270 0.000 0.252 366 K C -1.624 174.962 176.600 -0.023 0.000 0.977 366 K CA -1.865 54.409 56.287 -0.020 0.000 0.900 366 K CB 0.798 33.289 32.500 -0.014 0.000 1.060 366 K HN 0.080 nan 8.250 nan 0.000 0.449 367 P HA -0.214 nan 4.420 nan 0.000 0.218 367 P C 0.027 177.320 177.300 -0.012 0.000 1.150 367 P CA 1.436 64.525 63.100 -0.018 0.000 0.841 367 P CB 0.363 32.056 31.700 -0.011 0.000 0.784 368 E N -0.798 119.397 120.200 -0.008 0.000 2.107 368 E HA -0.158 4.354 4.350 0.270 0.000 0.191 368 E C 2.116 178.715 176.600 -0.003 0.000 0.982 368 E CA 1.074 57.473 56.400 -0.003 0.000 0.809 368 E CB -0.740 28.960 29.700 -0.000 0.000 0.756 368 E HN 0.411 nan 8.360 nan 0.000 0.459 369 Q N 0.148 119.943 119.800 -0.008 0.000 2.079 369 Q HA -0.083 4.420 4.340 0.270 0.000 0.200 369 Q C 2.261 178.248 176.000 -0.020 0.000 0.974 369 Q CA 1.276 57.072 55.803 -0.011 0.000 0.840 369 Q CB -0.133 28.597 28.738 -0.013 0.000 0.898 369 Q HN 0.121 nan 8.270 nan 0.000 0.430 370 V N 1.549 121.448 119.914 -0.026 0.000 2.287 370 V HA -0.307 3.975 4.120 0.270 0.000 0.248 370 V C 1.969 178.047 176.094 -0.028 0.000 1.053 370 V CA 2.186 64.466 62.300 -0.034 0.000 1.027 370 V CB -0.565 31.237 31.823 -0.035 0.000 0.646 370 V HN 0.366 nan 8.190 nan 0.000 0.447 371 E N -0.443 119.748 120.200 -0.015 0.000 2.085 371 E HA -0.259 4.253 4.350 0.270 0.000 0.194 371 E C 2.493 179.092 176.600 -0.001 0.000 0.994 371 E CA 1.434 57.829 56.400 -0.009 0.000 0.801 371 E CB -0.204 29.496 29.700 -0.001 0.000 0.743 371 E HN 0.456 nan 8.360 nan 0.000 0.453 372 R N 0.255 120.767 120.500 0.020 0.000 2.081 372 R HA -0.099 4.404 4.340 0.270 0.000 0.235 372 R C 2.447 178.831 176.300 0.139 0.000 1.131 372 R CA 0.893 57.032 56.100 0.066 0.000 0.960 372 R CB -0.231 30.122 30.300 0.090 0.000 0.856 372 R HN 0.188 nan 8.270 nan 0.000 0.436 373 L N -0.252 121.023 121.223 0.087 0.000 2.042 373 L HA -0.232 4.270 4.340 0.270 0.000 0.210 373 L C 2.252 179.143 176.870 0.034 0.000 1.076 373 L CA 1.643 56.535 54.840 0.086 0.000 0.749 373 L CB -0.510 41.508 42.059 -0.068 0.000 0.893 373 L HN 0.315 nan 8.230 nan 0.000 0.432 374 T N -1.183 113.318 114.554 -0.089 0.000 2.732 374 T HA -0.147 4.365 4.350 0.270 0.000 0.261 374 T C 1.917 176.505 174.700 -0.186 0.000 1.040 374 T CA 1.021 62.952 62.100 -0.282 0.000 1.145 374 T CB -0.040 68.662 68.868 -0.276 0.000 0.866 374 T HN 0.058 nan 8.240 nan 0.000 0.427 375 K N 1.294 121.649 120.400 -0.075 0.000 2.057 375 K HA 0.014 4.496 4.320 0.270 0.000 0.206 375 K C 2.303 178.867 176.600 -0.060 0.000 1.050 375 K CA 1.255 57.516 56.287 -0.043 0.000 0.935 375 K CB -0.119 32.368 32.500 -0.021 0.000 0.715 375 K HN 0.488 nan 8.250 nan 0.000 0.439 376 E N -1.642 118.515 120.200 -0.071 0.000 2.251 376 E HA 0.067 4.580 4.350 0.270 0.000 0.194 376 E C 0.862 177.194 176.600 -0.446 0.000 0.964 376 E CA 0.516 56.756 56.400 -0.267 0.000 0.868 376 E CB 0.174 29.649 29.700 -0.374 0.000 0.828 376 E HN 0.214 nan 8.360 nan 0.000 0.481 377 F N 0.149 120.096 119.950 -0.005 0.000 2.682 377 F HA 0.226 4.916 4.527 0.272 0.000 0.308 377 F C 0.379 176.267 175.800 0.146 0.000 1.093 377 F CA -0.201 57.848 58.000 0.082 0.000 1.244 377 F CB 0.741 39.702 39.000 -0.064 0.000 1.052 377 F HN -0.289 nan 8.300 nan 0.000 0.573 378 S N 1.204 116.989 115.700 0.143 0.000 3.749 378 S HA -0.217 4.415 4.470 0.270 0.000 0.348 378 S C -0.167 174.519 174.600 0.145 0.000 1.045 378 S CA 0.167 58.423 58.200 0.094 0.000 1.051 378 S CB -2.284 61.063 63.200 0.245 0.000 0.898 378 S HN 0.321 nan 8.310 nan 0.000 0.472 379 I N 1.639 122.183 120.570 -0.044 0.000 2.355 379 I HA 0.411 4.744 4.170 0.270 0.000 0.288 379 I C -0.333 175.694 176.117 -0.150 0.000 0.999 379 I CA -0.477 60.843 61.300 0.033 0.000 1.163 379 I CB 0.880 38.884 38.000 0.006 0.000 1.316 379 I HN 0.184 nan 8.210 nan 0.000 0.454 380 Y N 7.712 128.102 120.300 0.150 0.000 2.335 380 Y HA 0.674 5.386 4.550 0.269 0.000 0.339 380 Y C 0.286 176.216 175.900 0.051 0.000 0.987 380 Y CA -0.644 57.526 58.100 0.117 0.000 1.140 380 Y CB 1.218 39.791 38.460 0.187 0.000 1.173 380 Y HN 0.484 nan 8.280 nan 0.000 0.486 381 M N -0.215 119.468 119.600 0.139 0.000 2.773 381 M HA 0.652 5.294 4.480 0.270 0.000 0.270 381 M C -0.897 175.440 176.300 0.063 0.000 1.238 381 M CA -1.126 54.222 55.300 0.081 0.000 0.832 381 M CB 1.809 34.430 32.600 0.034 0.000 1.672 381 M HN 0.363 nan 8.290 nan 0.000 0.480 382 T N -1.561 113.016 114.554 0.039 0.000 2.904 382 T HA 0.378 4.890 4.350 0.270 0.000 0.290 382 T C 0.573 175.261 174.700 -0.019 0.000 1.018 382 T CA -0.882 61.229 62.100 0.019 0.000 1.075 382 T CB 0.988 69.865 68.868 0.016 0.000 0.986 382 T HN 0.740 nan 8.240 nan 0.000 0.523 383 K N 0.767 121.156 120.400 -0.018 0.000 2.574 383 K HA -0.080 4.402 4.320 0.270 0.000 0.193 383 K C 1.085 177.644 176.600 -0.069 0.000 1.035 383 K CA 0.938 57.206 56.287 -0.032 0.000 0.982 383 K CB -0.112 32.382 32.500 -0.011 0.000 0.795 383 K HN 0.744 nan 8.250 nan 0.000 0.491 384 D N -0.474 119.858 120.400 -0.113 0.000 2.339 384 D HA 0.001 4.803 4.640 0.270 0.000 0.217 384 D C 1.013 177.064 176.300 -0.415 0.000 1.050 384 D CA 0.509 54.376 54.000 -0.222 0.000 0.856 384 D CB 0.051 40.739 40.800 -0.187 0.000 0.922 384 D HN 0.160 nan 8.370 nan 0.000 0.518 385 G N 1.030 109.670 108.800 -0.266 0.000 2.160 385 G HA2 -0.337 3.786 3.960 0.270 0.000 0.251 385 G HA3 -0.337 3.786 3.960 0.270 0.000 0.251 385 G C 0.127 174.854 174.900 -0.288 0.000 1.008 385 G CA 0.125 45.081 45.100 -0.239 0.000 0.724 385 G HN 0.606 nan 8.290 nan 0.000 0.514 386 R N 0.515 120.850 120.500 -0.274 0.000 2.254 386 R HA 0.620 5.122 4.340 0.270 0.000 0.318 386 R C 0.569 176.914 176.300 0.075 0.000 1.031 386 R CA -0.605 55.455 56.100 -0.067 0.000 0.905 386 R CB 0.315 30.650 30.300 0.059 0.000 1.050 386 R HN 0.695 nan 8.270 nan 0.000 0.456 387 I N 0.590 121.248 120.570 0.147 0.000 2.530 387 I HA 0.366 4.699 4.170 0.270 0.000 0.297 387 I C -0.585 175.655 176.117 0.206 0.000 1.011 387 I CA -0.664 60.715 61.300 0.132 0.000 1.107 387 I CB 2.261 40.296 38.000 0.059 0.000 1.285 387 I HN 0.455 nan 8.210 nan 0.000 0.436 388 S N 4.347 120.145 115.700 0.164 0.000 2.411 388 S HA 0.297 4.930 4.470 0.270 0.000 0.294 388 S C 0.873 175.467 174.600 -0.011 0.000 1.115 388 S CA -0.676 57.578 58.200 0.090 0.000 1.071 388 S CB 1.120 64.384 63.200 0.107 0.000 0.967 388 S HN 0.578 nan 8.310 nan 0.000 0.488 389 V N 5.634 125.511 119.914 -0.062 0.000 2.867 389 V HA -0.118 4.165 4.120 0.270 0.000 0.260 389 V C 2.590 178.641 176.094 -0.073 0.000 1.099 389 V CA 1.926 64.190 62.300 -0.059 0.000 1.122 389 V CB -1.352 30.437 31.823 -0.056 0.000 0.708 389 V HN 0.939 nan 8.190 nan 0.000 0.490 390 A N 0.804 123.575 122.820 -0.082 0.000 1.969 390 A HA -0.024 4.458 4.320 0.270 0.000 0.218 390 A C 2.304 179.804 177.584 -0.140 0.000 1.169 390 A CA 1.553 53.517 52.037 -0.123 0.000 0.635 390 A CB -0.786 18.168 19.000 -0.077 0.000 0.810 390 A HN 0.539 nan 8.150 nan 0.000 0.445 391 G N -0.904 107.845 108.800 -0.086 0.000 2.848 391 G HA2 0.294 4.416 3.960 0.270 0.000 0.208 391 G HA3 0.294 4.416 3.960 0.270 0.000 0.208 391 G C 0.378 175.253 174.900 -0.041 0.000 1.152 391 G CA 0.561 45.620 45.100 -0.068 0.000 0.789 391 G HN 0.268 nan 8.290 nan 0.000 0.531 392 V N 0.622 120.504 119.914 -0.052 0.000 2.509 392 V HA 0.727 5.009 4.120 0.270 0.000 0.284 392 V C 0.320 176.384 176.094 -0.051 0.000 1.047 392 V CA -0.376 61.902 62.300 -0.036 0.000 0.952 392 V CB 1.070 32.870 31.823 -0.038 0.000 0.988 392 V HN 0.380 nan 8.190 nan 0.000 0.469 393 A N 2.724 125.528 122.820 -0.027 0.000 2.527 393 A HA 0.672 5.155 4.320 0.270 0.000 0.293 393 A C 0.911 178.487 177.584 -0.014 0.000 1.117 393 A CA 0.135 52.154 52.037 -0.030 0.000 0.723 393 A CB 1.506 20.490 19.000 -0.027 0.000 1.313 393 A HN 0.987 nan 8.150 nan 0.000 0.411 394 S N 0.210 115.899 115.700 -0.018 0.000 2.400 394 S HA -0.190 4.442 4.470 0.270 0.000 0.232 394 S C 1.812 176.412 174.600 0.000 0.000 1.025 394 S CA 2.060 60.253 58.200 -0.012 0.000 0.993 394 S CB -0.715 62.476 63.200 -0.015 0.000 0.808 394 S HN 1.771 nan 8.310 nan 0.000 0.478 395 S N 2.830 118.533 115.700 0.004 0.000 2.481 395 S HA -0.048 4.584 4.470 0.270 0.000 0.231 395 S C 1.300 175.919 174.600 0.031 0.000 0.996 395 S CA 0.875 59.081 58.200 0.011 0.000 0.942 395 S CB -0.578 62.625 63.200 0.005 0.000 0.768 395 S HN 0.817 nan 8.310 nan 0.000 0.520 396 N N -0.147 118.582 118.700 0.048 0.000 2.118 396 N HA 0.121 5.023 4.740 0.270 0.000 0.226 396 N C 1.030 176.603 175.510 0.105 0.000 1.305 396 N CA 0.357 53.471 53.050 0.107 0.000 0.890 396 N CB -0.173 38.392 38.487 0.131 0.000 1.118 396 N HN 0.182 nan 8.380 nan 0.000 0.511 397 V N 0.557 120.496 119.914 0.043 0.000 2.469 397 V HA -0.023 4.259 4.120 0.270 0.000 0.251 397 V C 1.928 178.025 176.094 0.004 0.000 1.064 397 V CA 2.409 64.712 62.300 0.004 0.000 1.066 397 V CB -0.948 30.861 31.823 -0.023 0.000 0.667 397 V HN 0.444 nan 8.190 nan 0.000 0.461 398 G N -1.465 107.359 108.800 0.040 0.000 2.414 398 G HA2 -0.334 3.788 3.960 0.270 0.000 0.215 398 G HA3 -0.334 3.788 3.960 0.270 0.000 0.215 398 G C 1.505 176.467 174.900 0.104 0.000 1.188 398 G CA 1.084 46.214 45.100 0.050 0.000 0.783 398 G HN 0.596 nan 8.290 nan 0.000 0.537 399 Y N 1.164 121.477 120.300 0.021 0.000 2.114 399 Y HA -0.157 4.555 4.550 0.270 0.000 0.282 399 Y C 2.454 178.380 175.900 0.044 0.000 1.165 399 Y CA 1.688 59.828 58.100 0.066 0.000 1.148 399 Y CB -0.573 37.928 38.460 0.067 0.000 0.972 399 Y HN 0.145 nan 8.280 nan 0.000 0.504 400 L N 0.577 121.719 121.223 -0.134 0.000 2.141 400 L HA -0.021 4.481 4.340 0.270 0.000 0.209 400 L C 2.360 179.045 176.870 -0.308 0.000 1.094 400 L CA 2.065 56.733 54.840 -0.287 0.000 0.763 400 L CB -1.264 40.711 42.059 -0.140 0.000 0.908 400 L HN 0.233 nan 8.230 nan 0.000 0.437 401 A N -1.192 121.511 122.820 -0.196 0.000 1.898 401 A HA -0.276 4.206 4.320 0.270 0.000 0.216 401 A C 2.254 179.733 177.584 -0.175 0.000 1.181 401 A CA 1.648 53.559 52.037 -0.210 0.000 0.620 401 A CB -1.034 17.887 19.000 -0.132 0.000 0.819 401 A HN 0.719 nan 8.150 nan 0.000 0.442 402 H N 0.304 119.256 119.070 -0.196 0.000 2.267 402 H HA -0.056 4.662 4.556 0.270 0.000 0.297 402 H C 2.192 177.334 175.328 -0.311 0.000 1.080 402 H CA 2.421 58.384 56.048 -0.142 0.000 1.278 402 H CB -0.464 29.273 29.762 -0.041 0.000 1.365 402 H HN 0.360 nan 8.280 nan 0.000 0.489 403 A N 0.736 123.071 122.820 -0.808 0.000 1.908 403 A HA -0.124 4.359 4.320 0.270 0.000 0.218 403 A C 2.736 179.770 177.584 -0.916 0.000 1.181 403 A CA 1.719 52.896 52.037 -1.433 0.000 0.627 403 A CB -0.943 17.067 19.000 -1.649 0.000 0.818 403 A HN 0.554 nan 8.150 nan 0.000 0.445 404 I N -1.387 118.834 120.570 -0.582 0.000 2.208 404 I HA -0.290 4.043 4.170 0.270 0.000 0.245 404 I C 2.554 178.535 176.117 -0.227 0.000 1.097 404 I CA 1.879 62.940 61.300 -0.398 0.000 1.363 404 I CB -0.443 37.277 38.000 -0.467 0.000 1.051 404 I HN 0.564 nan 8.210 nan 0.000 0.413 405 H N 1.213 120.099 119.070 -0.307 0.000 2.253 405 H HA -0.104 4.614 4.556 0.270 0.000 0.296 405 H C 1.276 176.529 175.328 -0.124 0.000 1.074 405 H CA 1.196 57.166 56.048 -0.130 0.000 1.263 405 H CB -0.249 29.448 29.762 -0.109 0.000 1.363 405 H HN 0.139 nan 8.280 nan 0.000 0.489 409 T N -0.519 114.041 114.554 0.010 0.000 2.990 409 T HA 0.271 4.783 4.350 0.270 0.000 0.249 409 T C 1.038 175.863 174.700 0.207 0.000 1.039 409 T CA 0.700 62.866 62.100 0.110 0.000 1.036 409 T CB 0.052 69.044 68.868 0.205 0.000 0.994 409 T HN 0.965 nan 8.240 nan 0.000 0.489 410 K N 0.000 120.466 120.400 0.110 0.000 2.780 410 K HA 0.000 4.482 4.320 0.270 0.000 0.191 410 K CA 0.000 56.337 56.287 0.083 0.000 0.838 410 K CB 0.000 32.399 32.500 -0.168 0.000 1.064 410 K HN 0.000 nan 8.250 nan 0.000 0.543