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 3h6s_1_B DATA FIRST_RESID 1 DATA SEQUENCE LPKSVDWRKK GYVTPVKNQK QcGSXWAFSA TGALEGQMFR KTGKLVSLSE DATA SEQUENCE QNLVDcSRPQ GNQGcNGGFM ARAFQYVKEN GGLDSEESYP YVAVDEIcKY DATA SEQUENCE RPENSVAQDT GFTVVAPGKE KALMKAVATV GPISVAMDAG HSSFQFYKSG DATA SEQUENCE IYFEPDcSSK NLDHGVLVVG YGFEGANSDN SKYWLVKNSW GPEWGSNGYV DATA SEQUENCE KIAKDKNNHc GIATAASYPN V 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.913 176.870 0.071 0.000 1.165 1 L CA 0.000 54.879 54.840 0.064 0.000 0.813 1 L CB 0.000 42.106 42.059 0.079 0.000 0.961 2 P HA 0.178 nan 4.420 nan 0.000 0.267 2 P C -0.038 177.321 177.300 0.098 0.000 1.200 2 P CA -0.300 62.818 63.100 0.029 0.000 0.772 2 P CB 0.648 32.312 31.700 -0.059 0.000 0.855 3 K N -0.146 120.287 120.400 0.056 0.000 2.418 3 K HA 0.146 4.465 4.320 -0.002 0.000 0.195 3 K C 0.291 176.985 176.600 0.156 0.000 1.035 3 K CA 0.556 56.911 56.287 0.114 0.000 1.003 3 K CB 0.265 32.779 32.500 0.022 0.000 0.793 3 K HN 0.289 nan 8.250 nan 0.000 0.494 4 S N 0.099 115.732 115.700 -0.112 0.000 2.541 4 S HA 0.489 4.958 4.470 -0.002 0.000 0.271 4 S C -1.404 172.811 174.600 -0.641 0.000 1.133 4 S CA -0.689 57.290 58.200 -0.369 0.000 0.876 4 S CB 2.209 65.303 63.200 -0.177 0.000 1.105 4 S HN -0.137 nan 8.310 nan 0.000 0.470 5 V N 2.558 121.961 119.914 -0.852 0.000 2.932 5 V HA 0.616 4.734 4.120 -0.002 0.000 0.307 5 V C -1.638 174.132 176.094 -0.541 0.000 1.147 5 V CA -0.684 61.157 62.300 -0.766 0.000 0.951 5 V CB 2.312 33.601 31.823 -0.891 0.000 1.031 5 V HN 0.878 nan 8.190 nan 0.000 0.426 6 D N 2.087 122.173 120.400 -0.524 0.000 2.337 6 D HA 0.242 4.881 4.640 -0.002 0.000 0.238 6 D C 0.087 176.207 176.300 -0.300 0.000 1.331 6 D CA -0.430 53.396 54.000 -0.290 0.000 0.967 6 D CB 0.686 41.375 40.800 -0.185 0.000 1.382 6 D HN 0.478 nan 8.370 nan 0.000 0.549 7 W N 2.234 123.478 121.300 -0.093 0.000 2.480 7 W HA -0.023 4.636 4.660 -0.002 0.000 0.257 7 W C 2.116 178.623 176.519 -0.020 0.000 1.235 7 W CA 0.081 57.351 57.345 -0.125 0.000 1.218 7 W CB 0.135 29.487 29.460 -0.181 0.000 1.131 7 W HN 0.267 nan 8.180 nan 0.000 0.606 8 R N 0.592 121.171 120.500 0.130 0.000 2.075 8 R HA -0.111 4.228 4.340 -0.002 0.000 0.232 8 R C 2.012 178.343 176.300 0.051 0.000 1.126 8 R CA 1.152 57.302 56.100 0.083 0.000 0.963 8 R CB -0.444 29.846 30.300 -0.015 0.000 0.858 8 R HN 0.163 nan 8.270 nan 0.000 0.435 9 K N 0.478 120.879 120.400 0.002 0.000 2.281 9 K HA -0.107 4.212 4.320 -0.002 0.000 0.203 9 K C 0.998 177.631 176.600 0.056 0.000 1.046 9 K CA 0.889 57.172 56.287 -0.007 0.000 0.938 9 K CB 0.129 32.589 32.500 -0.067 0.000 0.737 9 K HN -0.020 nan 8.250 nan 0.000 0.458 10 K N -0.382 120.105 120.400 0.145 0.000 2.399 10 K HA 0.112 4.430 4.320 -0.002 0.000 0.204 10 K C 0.607 177.389 176.600 0.304 0.000 1.023 10 K CA 0.173 56.643 56.287 0.305 0.000 1.127 10 K CB 0.618 33.410 32.500 0.487 0.000 0.856 10 K HN 0.292 nan 8.250 nan 0.000 0.514 11 G N 1.275 110.114 108.800 0.065 0.000 2.198 11 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.260 11 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.260 11 G C 0.376 174.780 174.900 -0.827 0.000 1.025 11 G CA 0.217 45.159 45.100 -0.263 0.000 0.769 11 G HN 0.362 nan 8.290 nan 0.000 0.507 12 Y N -0.873 119.133 120.300 -0.489 0.000 2.482 12 Y HA 0.403 4.951 4.550 -0.002 0.000 0.270 12 Y C 1.272 177.045 175.900 -0.212 0.000 1.152 12 Y CA 0.484 58.315 58.100 -0.449 0.000 1.292 12 Y CB 0.897 39.361 38.460 0.007 0.000 1.070 12 Y HN 0.221 nan 8.280 nan 0.000 0.528 13 V N 0.596 120.513 119.914 0.005 0.000 2.531 13 V HA 0.268 4.387 4.120 -0.002 0.000 0.301 13 V C 0.228 176.351 176.094 0.049 0.000 1.034 13 V CA -1.157 61.189 62.300 0.077 0.000 0.865 13 V CB 1.353 33.285 31.823 0.181 0.000 0.995 13 V HN 0.192 nan 8.190 nan 0.000 0.424 14 T N 3.640 118.224 114.554 0.049 0.000 2.698 14 T HA 0.453 4.802 4.350 -0.002 0.000 0.295 14 T C -2.357 172.393 174.700 0.083 0.000 1.007 14 T CA -1.298 60.831 62.100 0.048 0.000 0.980 14 T CB 0.661 69.552 68.868 0.038 0.000 1.036 14 T HN 0.444 nan 8.240 nan 0.000 0.526 15 P HA 0.269 nan 4.420 nan 0.000 0.272 15 P C -0.564 176.784 177.300 0.079 0.000 1.230 15 P CA -0.625 62.531 63.100 0.093 0.000 0.788 15 P CB 0.281 32.026 31.700 0.074 0.000 0.949 16 V N 2.700 122.662 119.914 0.080 0.000 2.599 16 V HA -0.027 4.092 4.120 -0.002 0.000 0.300 16 V C 0.875 176.973 176.094 0.007 0.000 1.034 16 V CA 0.748 63.051 62.300 0.005 0.000 1.115 16 V CB -0.483 31.335 31.823 -0.008 0.000 0.934 16 V HN 0.496 nan 8.190 nan 0.000 0.485 17 K N 3.386 123.770 120.400 -0.027 0.000 2.416 17 K HA 0.478 4.796 4.320 -0.002 0.000 0.244 17 K C -0.245 176.245 176.600 -0.183 0.000 1.044 17 K CA -0.975 55.294 56.287 -0.029 0.000 0.972 17 K CB 0.681 33.254 32.500 0.121 0.000 1.286 17 K HN 0.558 nan 8.250 nan 0.000 0.500 18 N N 1.372 119.939 118.700 -0.223 0.000 2.519 18 N HA 0.015 4.754 4.740 -0.002 0.000 0.286 18 N C 0.004 175.289 175.510 -0.374 0.000 1.079 18 N CA -0.176 52.725 53.050 -0.248 0.000 0.878 18 N CB 1.545 40.006 38.487 -0.044 0.000 1.375 18 N HN 0.656 nan 8.380 nan 0.000 0.514 19 Q N 2.267 121.686 119.800 -0.635 0.000 2.297 19 Q HA -0.026 4.313 4.340 -0.002 0.000 0.204 19 Q C 0.029 176.081 176.000 0.086 0.000 0.962 19 Q CA 0.582 56.116 55.803 -0.448 0.000 0.879 19 Q CB 0.099 28.562 28.738 -0.457 0.000 0.947 19 Q HN 0.402 nan 8.270 nan 0.000 0.462 20 K N 0.297 120.693 120.400 -0.007 0.000 1.882 20 K HA -0.279 4.040 4.320 -0.002 0.000 0.199 20 K C 0.554 177.147 176.600 -0.011 0.000 1.562 20 K CA 1.934 58.229 56.287 0.012 0.000 0.515 20 K CB -1.386 31.157 32.500 0.073 0.000 0.682 20 K HN 0.512 nan 8.250 nan 0.000 0.843 21 Q N 0.249 120.047 119.800 -0.003 0.000 2.283 21 Q HA 0.177 4.516 4.340 -0.002 0.000 0.223 21 Q C 0.181 176.184 176.000 0.005 0.000 0.918 21 Q CA -0.028 55.763 55.803 -0.020 0.000 0.952 21 Q CB -0.238 28.483 28.738 -0.028 0.000 1.030 21 Q HN 0.345 nan 8.270 nan 0.000 0.452 22 c N -1.100 117.530 118.600 0.050 0.000 2.481 22 c HA 0.587 5.156 4.570 -0.002 0.000 0.324 22 c C 1.105 175.253 174.090 0.097 0.000 1.170 22 c CA -0.643 55.738 56.329 0.087 0.000 1.361 22 c CB 0.855 43.451 42.510 0.143 0.000 1.977 22 c HN 0.575 nan 8.230 nan 0.000 0.459 23 G N 4.915 113.769 108.800 0.089 0.000 3.353 23 G HA2 0.372 4.331 3.960 -0.002 0.000 0.247 23 G HA3 0.372 4.331 3.960 -0.002 0.000 0.247 23 G C 0.494 175.494 174.900 0.167 0.000 1.025 23 G CA 0.547 45.711 45.100 0.106 0.000 1.863 23 G HN 1.124 nan 8.290 nan 0.000 0.635 27 A N 1.481 123.524 122.820 -1.297 0.000 1.898 27 A HA 0.027 4.345 4.320 -0.002 0.000 0.216 27 A C 1.745 178.910 177.584 -0.698 0.000 1.181 27 A CA 2.009 53.355 52.037 -1.153 0.000 0.620 27 A CB -1.217 16.880 19.000 -1.504 0.000 0.819 27 A HN 0.196 nan 8.150 nan 0.000 0.442 28 F N -0.033 119.618 119.950 -0.499 0.000 2.186 28 F HA -0.097 4.429 4.527 -0.002 0.000 0.299 28 F C 2.941 178.595 175.800 -0.243 0.000 1.090 28 F CA 1.386 59.177 58.000 -0.348 0.000 1.307 28 F CB -0.556 38.243 39.000 -0.335 0.000 1.019 28 F HN 0.256 nan 8.300 nan 0.000 0.489 29 S N 0.012 115.661 115.700 -0.086 0.000 2.356 29 S HA -0.197 4.271 4.470 -0.002 0.000 0.223 29 S C 2.362 176.942 174.600 -0.035 0.000 1.032 29 S CA 1.268 59.420 58.200 -0.079 0.000 1.005 29 S CB -0.620 62.514 63.200 -0.110 0.000 0.867 29 S HN 0.292 nan 8.310 nan 0.000 0.449 30 A N 0.866 123.629 122.820 -0.096 0.000 1.902 30 A HA -0.105 4.214 4.320 -0.002 0.000 0.217 30 A C 2.499 180.153 177.584 0.117 0.000 1.181 30 A CA 2.563 54.571 52.037 -0.048 0.000 0.623 30 A CB -1.730 17.127 19.000 -0.237 0.000 0.818 30 A HN 0.801 nan 8.150 nan 0.000 0.443 31 T N -2.646 111.878 114.554 -0.050 0.000 2.821 31 T HA 0.033 4.382 4.350 -0.002 0.000 0.267 31 T C 1.930 176.638 174.700 0.013 0.000 1.046 31 T CA 1.592 63.668 62.100 -0.041 0.000 1.139 31 T CB -1.000 67.755 68.868 -0.188 0.000 0.871 31 T HN 0.438 nan 8.240 nan 0.000 0.454 32 G N 1.525 110.330 108.800 0.009 0.000 2.446 32 G HA2 -0.010 3.949 3.960 -0.002 0.000 0.217 32 G HA3 -0.010 3.949 3.960 -0.002 0.000 0.217 32 G C 1.947 176.893 174.900 0.076 0.000 1.168 32 G CA 1.000 46.123 45.100 0.040 0.000 0.771 32 G HN 0.761 nan 8.290 nan 0.000 0.551 33 A N 0.087 122.983 122.820 0.125 0.000 1.933 33 A HA 0.101 4.420 4.320 -0.002 0.000 0.218 33 A C 2.334 179.975 177.584 0.095 0.000 1.175 33 A CA 1.636 53.760 52.037 0.145 0.000 0.628 33 A CB -0.379 18.807 19.000 0.310 0.000 0.814 33 A HN 0.403 nan 8.150 nan 0.000 0.444 34 L N -0.004 121.300 121.223 0.135 0.000 2.156 34 L HA -0.026 4.313 4.340 -0.002 0.000 0.208 34 L C 2.043 178.945 176.870 0.053 0.000 1.095 34 L CA 1.989 56.875 54.840 0.077 0.000 0.770 34 L CB -0.678 41.465 42.059 0.141 0.000 0.914 34 L HN 0.500 nan 8.230 nan 0.000 0.439 35 E N -0.884 119.351 120.200 0.057 0.000 2.106 35 E HA -0.138 4.211 4.350 -0.002 0.000 0.192 35 E C 2.081 178.717 176.600 0.060 0.000 0.984 35 E CA 0.958 57.388 56.400 0.050 0.000 0.806 35 E CB -0.428 29.293 29.700 0.036 0.000 0.750 35 E HN 0.628 nan 8.360 nan 0.000 0.458 36 G N 0.772 109.612 108.800 0.067 0.000 2.402 36 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.216 36 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.216 36 G C 1.542 176.493 174.900 0.085 0.000 1.162 36 G CA 0.383 45.553 45.100 0.116 0.000 0.777 36 G HN 0.076 nan 8.290 nan 0.000 0.539 37 Q N -0.398 119.417 119.800 0.026 0.000 2.137 37 Q HA 0.102 4.441 4.340 -0.002 0.000 0.198 37 Q C 2.675 178.664 176.000 -0.017 0.000 0.960 37 Q CA 0.542 56.341 55.803 -0.008 0.000 0.847 37 Q CB -0.367 28.349 28.738 -0.036 0.000 0.915 37 Q HN 0.318 nan 8.270 nan 0.000 0.448 38 M N -0.318 119.285 119.600 0.005 0.000 2.159 38 M HA -0.111 4.368 4.480 -0.002 0.000 0.263 38 M C 1.963 178.248 176.300 -0.025 0.000 1.063 38 M CA 1.061 56.360 55.300 -0.000 0.000 1.110 38 M CB -1.086 31.532 32.600 0.029 0.000 1.374 38 M HN 0.157 nan 8.290 nan 0.000 0.411 39 F N 0.774 120.617 119.950 -0.179 0.000 2.128 39 F HA -0.131 4.395 4.527 -0.002 0.000 0.295 39 F C 2.594 178.183 175.800 -0.352 0.000 1.100 39 F CA 1.597 59.430 58.000 -0.279 0.000 1.260 39 F CB -0.401 38.362 39.000 -0.395 0.000 1.009 39 F HN 0.079 nan 8.300 nan 0.000 0.476 40 R N 1.024 121.279 120.500 -0.409 0.000 2.105 40 R HA -0.248 4.091 4.340 -0.002 0.000 0.239 40 R C 2.330 178.467 176.300 -0.272 0.000 1.135 40 R CA 2.054 57.954 56.100 -0.333 0.000 0.967 40 R CB -0.425 29.872 30.300 -0.006 0.000 0.861 40 R HN 0.429 nan 8.270 nan 0.000 0.442 41 K N -0.315 119.960 120.400 -0.208 0.000 2.116 41 K HA -0.061 4.258 4.320 -0.002 0.000 0.203 41 K C 1.538 178.035 176.600 -0.172 0.000 1.052 41 K CA 1.755 57.954 56.287 -0.146 0.000 0.952 41 K CB 0.118 32.566 32.500 -0.086 0.000 0.729 41 K HN 0.302 nan 8.250 nan 0.000 0.446 42 T N -4.781 109.637 114.554 -0.228 0.000 2.975 42 T HA 0.292 4.641 4.350 -0.002 0.000 0.257 42 T C 1.332 175.873 174.700 -0.264 0.000 1.003 42 T CA 0.422 62.410 62.100 -0.188 0.000 0.932 42 T CB 0.731 69.534 68.868 -0.108 0.000 1.087 42 T HN 0.380 nan 8.240 nan 0.000 0.512 43 G N 1.571 110.052 108.800 -0.532 0.000 2.234 43 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.260 43 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.260 43 G C -0.024 174.694 174.900 -0.304 0.000 0.987 43 G CA 0.359 45.075 45.100 -0.641 0.000 0.625 43 G HN 0.689 nan 8.290 nan 0.000 0.532 44 K N 0.090 120.424 120.400 -0.111 0.000 2.211 44 K HA 0.630 4.949 4.320 -0.002 0.000 0.275 44 K C -0.372 176.377 176.600 0.248 0.000 1.024 44 K CA -0.864 55.481 56.287 0.097 0.000 0.887 44 K CB 1.655 34.178 32.500 0.039 0.000 1.084 44 K HN 0.112 nan 8.250 nan 0.000 0.463 45 L N 5.058 126.457 121.223 0.293 0.000 2.261 45 L HA 0.324 4.663 4.340 -0.002 0.000 0.289 45 L C -1.284 175.640 176.870 0.090 0.000 1.059 45 L CA -0.219 54.721 54.840 0.168 0.000 0.816 45 L CB 0.955 43.023 42.059 0.015 0.000 1.191 45 L HN 0.330 nan 8.230 nan 0.000 0.431 46 V N 4.047 124.004 119.914 0.072 0.000 2.525 46 V HA 0.366 4.485 4.120 -0.002 0.000 0.299 46 V C 0.208 176.326 176.094 0.040 0.000 1.034 46 V CA -0.715 61.617 62.300 0.053 0.000 0.863 46 V CB 1.655 33.511 31.823 0.054 0.000 0.999 46 V HN 0.784 nan 8.190 nan 0.000 0.423 47 S N 5.132 120.852 115.700 0.033 0.000 2.525 47 S HA 0.445 4.913 4.470 -0.002 0.000 0.285 47 S C -0.224 174.384 174.600 0.013 0.000 1.283 47 S CA -0.182 58.031 58.200 0.021 0.000 1.072 47 S CB -0.199 63.017 63.200 0.025 0.000 0.867 47 S HN 0.488 nan 8.310 nan 0.000 0.492 48 L N 3.552 124.766 121.223 -0.015 0.000 2.387 48 L HA 0.472 4.810 4.340 -0.002 0.000 0.266 48 L C 0.613 177.431 176.870 -0.087 0.000 1.059 48 L CA -0.695 54.128 54.840 -0.028 0.000 0.801 48 L CB 1.424 43.469 42.059 -0.023 0.000 1.223 48 L HN 0.549 nan 8.230 nan 0.000 0.456 49 S N -0.046 115.604 115.700 -0.083 0.000 2.411 49 S HA 0.160 4.629 4.470 -0.002 0.000 0.294 49 S C 0.566 174.981 174.600 -0.308 0.000 1.115 49 S CA -0.608 57.495 58.200 -0.162 0.000 1.071 49 S CB 0.639 63.767 63.200 -0.120 0.000 0.967 49 S HN 0.604 nan 8.310 nan 0.000 0.488 50 E N 3.190 123.115 120.200 -0.458 0.000 2.208 50 E HA -0.097 4.252 4.350 -0.002 0.000 0.193 50 E C 1.831 178.182 176.600 -0.415 0.000 0.988 50 E CA 0.753 56.768 56.400 -0.641 0.000 0.828 50 E CB -0.103 28.820 29.700 -1.294 0.000 0.763 50 E HN 0.718 nan 8.360 nan 0.000 0.478 51 Q N 0.820 120.477 119.800 -0.239 0.000 2.124 51 Q HA -0.155 4.184 4.340 -0.002 0.000 0.202 51 Q C 1.739 177.411 176.000 -0.547 0.000 0.977 51 Q CA 1.854 57.541 55.803 -0.193 0.000 0.850 51 Q CB -0.293 28.431 28.738 -0.024 0.000 0.901 51 Q HN 0.412 nan 8.270 nan 0.000 0.429 52 N N -1.225 116.942 118.700 -0.888 0.000 2.084 52 N HA -0.142 4.597 4.740 -0.002 0.000 0.190 52 N C 1.610 176.870 175.510 -0.417 0.000 1.030 52 N CA 1.037 53.577 53.050 -0.851 0.000 0.849 52 N CB -0.067 38.128 38.487 -0.487 0.000 1.012 52 N HN 0.265 nan 8.380 nan 0.000 0.423 53 L N 0.588 121.599 121.223 -0.353 0.000 2.042 53 L HA -0.152 4.187 4.340 -0.002 0.000 0.210 53 L C 2.573 179.390 176.870 -0.088 0.000 1.076 53 L CA 1.287 55.968 54.840 -0.264 0.000 0.749 53 L CB -0.670 41.243 42.059 -0.244 0.000 0.893 53 L HN 0.304 nan 8.230 nan 0.000 0.432 54 V N -2.403 117.451 119.914 -0.100 0.000 2.488 54 V HA -0.153 3.966 4.120 -0.002 0.000 0.246 54 V C 1.839 177.966 176.094 0.056 0.000 1.046 54 V CA 1.766 64.131 62.300 0.109 0.000 1.053 54 V CB -0.370 31.500 31.823 0.079 0.000 0.679 54 V HN 0.289 nan 8.190 nan 0.000 0.458 55 D N -0.149 120.243 120.400 -0.013 0.000 2.224 55 D HA -0.018 4.620 4.640 -0.002 0.000 0.205 55 D C 1.771 178.079 176.300 0.012 0.000 0.965 55 D CA 1.740 55.767 54.000 0.044 0.000 0.852 55 D CB -0.086 40.810 40.800 0.160 0.000 0.947 55 D HN 0.649 nan 8.370 nan 0.000 0.494 56 c N -0.449 118.080 118.600 -0.118 0.000 3.403 56 c HA 0.164 4.733 4.570 -0.002 0.000 0.317 56 c C 1.914 175.799 174.090 -0.341 0.000 1.346 56 c CA -0.103 56.118 56.329 -0.180 0.000 1.743 56 c CB -0.436 41.985 42.510 -0.148 0.000 2.308 56 c HN 0.251 nan 8.230 nan 0.000 0.675 57 S N 0.441 115.887 115.700 -0.422 0.000 2.614 57 S HA 0.137 4.606 4.470 -0.002 0.000 0.230 57 S C 1.298 175.824 174.600 -0.124 0.000 0.952 57 S CA -0.160 57.843 58.200 -0.329 0.000 0.949 57 S CB -0.561 62.413 63.200 -0.376 0.000 0.786 57 S HN 0.564 nan 8.310 nan 0.000 0.478 58 R N 1.537 121.989 120.500 -0.080 0.000 2.120 58 R HA 0.015 4.354 4.340 -0.002 0.000 0.234 58 R C -0.869 175.418 176.300 -0.022 0.000 1.123 58 R CA 1.394 57.462 56.100 -0.054 0.000 0.975 58 R CB -1.406 28.878 30.300 -0.026 0.000 0.866 58 R HN 0.407 nan 8.270 nan 0.000 0.446 59 P HA -0.119 nan 4.420 nan 0.000 0.218 59 P C 0.532 177.849 177.300 0.028 0.000 1.149 59 P CA 1.163 64.284 63.100 0.035 0.000 0.817 59 P CB 0.152 31.896 31.700 0.073 0.000 0.785 60 Q N -1.446 118.378 119.800 0.040 0.000 2.466 60 Q HA 0.275 4.614 4.340 -0.002 0.000 0.210 60 Q C 1.220 177.198 176.000 -0.037 0.000 0.961 60 Q CA 0.829 56.646 55.803 0.024 0.000 0.953 60 Q CB -0.869 27.916 28.738 0.078 0.000 1.011 60 Q HN 0.193 nan 8.270 nan 0.000 0.516 61 G N -0.196 108.571 108.800 -0.056 0.000 2.131 61 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.223 61 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.223 61 G C -0.194 174.623 174.900 -0.139 0.000 0.990 61 G CA -0.262 44.793 45.100 -0.074 0.000 0.671 61 G HN 0.261 nan 8.290 nan 0.000 0.521 62 N N -0.380 118.182 118.700 -0.230 0.000 2.489 62 N HA 0.603 5.341 4.740 -0.002 0.000 0.284 62 N C 0.486 175.823 175.510 -0.287 0.000 1.158 62 N CA -0.374 52.406 53.050 -0.450 0.000 0.965 62 N CB 1.397 39.404 38.487 -0.799 0.000 1.195 62 N HN 0.192 nan 8.380 nan 0.000 0.506 63 Q N 0.187 119.810 119.800 -0.295 0.000 2.129 63 Q HA 0.341 4.680 4.340 -0.002 0.000 0.274 63 Q C 0.483 176.492 176.000 0.016 0.000 0.854 63 Q CA -0.267 55.469 55.803 -0.110 0.000 1.123 63 Q CB -0.162 28.513 28.738 -0.105 0.000 1.226 63 Q HN 0.912 nan 8.270 nan 0.000 0.454 64 G N -0.008 108.875 108.800 0.140 0.000 2.574 64 G HA2 -0.416 3.543 3.960 -0.002 0.000 0.286 64 G HA3 -0.416 3.543 3.960 -0.002 0.000 0.286 64 G C 1.083 176.216 174.900 0.387 0.000 1.212 64 G CA 0.017 45.310 45.100 0.321 0.000 0.979 64 G HN 0.438 nan 8.290 nan 0.000 0.557 65 c N 0.930 119.662 118.600 0.220 0.000 2.409 65 c HA 0.009 4.578 4.570 -0.002 0.000 0.288 65 c C 2.449 176.635 174.090 0.160 0.000 1.395 65 c CA 1.446 57.882 56.329 0.179 0.000 1.792 65 c CB -1.823 40.745 42.510 0.097 0.000 1.847 65 c HN 0.623 nan 8.230 nan 0.000 0.534 66 N N -0.074 118.700 118.700 0.122 0.000 2.461 66 N HA 0.288 5.027 4.740 -0.002 0.000 0.188 66 N C 0.639 176.167 175.510 0.030 0.000 1.134 66 N CA 0.461 53.544 53.050 0.055 0.000 0.878 66 N CB 0.194 38.688 38.487 0.012 0.000 0.972 66 N HN 0.641 nan 8.380 nan 0.000 0.456 67 G N -1.012 107.853 108.800 0.108 0.000 2.392 67 G HA2 0.336 4.295 3.960 -0.002 0.000 0.677 67 G HA3 0.336 4.295 3.960 -0.002 0.000 0.677 67 G C -0.731 173.814 174.900 -0.591 0.000 1.334 67 G CA -0.717 44.348 45.100 -0.058 0.000 0.961 67 G HN 0.393 nan 8.290 nan 0.000 0.616 68 G N -1.700 106.484 108.800 -1.028 0.000 2.321 68 G HA2 0.672 4.631 3.960 -0.002 0.000 0.296 68 G HA3 0.672 4.631 3.960 -0.002 0.000 0.296 68 G C -1.837 172.432 174.900 -1.051 0.000 1.287 68 G CA -0.378 43.862 45.100 -1.433 0.000 0.846 68 G HN 1.225 nan 8.290 nan 0.000 0.508 69 F N -0.097 119.458 119.950 -0.658 0.000 2.565 69 F HA 0.525 5.051 4.527 -0.002 0.000 0.313 69 F C 1.332 176.952 175.800 -0.300 0.000 1.091 69 F CA -0.866 56.932 58.000 -0.337 0.000 0.915 69 F CB 2.444 41.258 39.000 -0.311 0.000 1.208 69 F HN 0.355 nan 8.300 nan 0.000 0.453 70 M N 1.713 121.263 119.600 -0.083 0.000 2.117 70 M HA -0.131 4.347 4.480 -0.002 0.000 0.262 70 M C 2.269 178.065 176.300 -0.840 0.000 1.065 70 M CA 2.040 57.087 55.300 -0.421 0.000 1.114 70 M CB -0.704 31.643 32.600 -0.420 0.000 1.361 70 M HN 0.780 nan 8.290 nan 0.000 0.408 71 A N 0.215 122.653 122.820 -0.636 0.000 1.917 71 A HA -0.214 4.105 4.320 -0.002 0.000 0.219 71 A C 2.306 179.496 177.584 -0.657 0.000 1.182 71 A CA 1.982 53.447 52.037 -0.954 0.000 0.633 71 A CB -0.672 17.752 19.000 -0.960 0.000 0.819 71 A HN 0.488 nan 8.150 nan 0.000 0.448 72 R N -0.703 119.581 120.500 -0.361 0.000 2.092 72 R HA -0.041 4.298 4.340 -0.002 0.000 0.231 72 R C 2.483 178.725 176.300 -0.097 0.000 1.119 72 R CA 1.057 57.046 56.100 -0.185 0.000 0.970 72 R CB -0.444 29.763 30.300 -0.154 0.000 0.864 72 R HN 0.537 nan 8.270 nan 0.000 0.440 73 A N 1.034 123.765 122.820 -0.149 0.000 1.858 73 A HA -0.163 4.156 4.320 -0.002 0.000 0.216 73 A C 1.797 179.471 177.584 0.151 0.000 1.190 73 A CA 1.257 53.309 52.037 0.025 0.000 0.617 73 A CB -0.613 18.407 19.000 0.033 0.000 0.827 73 A HN 0.171 nan 8.150 nan 0.000 0.443 74 F N 0.066 120.039 119.950 0.037 0.000 2.161 74 F HA -0.187 4.339 4.527 -0.002 0.000 0.300 74 F C 2.518 178.394 175.800 0.126 0.000 1.089 74 F CA 1.486 59.525 58.000 0.065 0.000 1.282 74 F CB -1.167 37.844 39.000 0.018 0.000 1.010 74 F HN 0.338 nan 8.300 nan 0.000 0.485 75 Q N -0.132 119.848 119.800 0.300 0.000 2.050 75 Q HA -0.263 4.076 4.340 -0.002 0.000 0.202 75 Q C 2.214 178.303 176.000 0.149 0.000 0.980 75 Q CA 1.850 57.807 55.803 0.256 0.000 0.840 75 Q CB -1.090 27.777 28.738 0.215 0.000 0.898 75 Q HN 0.530 nan 8.270 nan 0.000 0.424 76 Y N -0.446 119.885 120.300 0.052 0.000 2.207 76 Y HA -0.164 4.385 4.550 -0.001 0.000 0.287 76 Y C 1.768 177.667 175.900 -0.003 0.000 1.156 76 Y CA 1.655 59.760 58.100 0.009 0.000 1.182 76 Y CB -0.189 38.265 38.460 -0.011 0.000 0.979 76 Y HN 0.019 nan 8.280 nan 0.000 0.521 77 V N 1.384 121.258 119.914 -0.067 0.000 2.358 77 V HA -0.266 3.853 4.120 -0.002 0.000 0.246 77 V C 2.517 178.502 176.094 -0.182 0.000 1.047 77 V CA 2.170 64.369 62.300 -0.169 0.000 1.035 77 V CB -0.694 31.183 31.823 0.089 0.000 0.658 77 V HN 0.397 nan 8.190 nan 0.000 0.452 78 K N 0.619 120.981 120.400 -0.062 0.000 1.978 78 K HA -0.253 4.066 4.320 -0.002 0.000 0.214 78 K C 2.093 178.627 176.600 -0.110 0.000 1.049 78 K CA 2.262 58.522 56.287 -0.046 0.000 0.939 78 K CB -0.252 32.263 32.500 0.024 0.000 0.721 78 K HN 0.563 nan 8.250 nan 0.000 0.441 79 E N 0.256 120.376 120.200 -0.134 0.000 2.153 79 E HA -0.181 4.167 4.350 -0.002 0.000 0.194 79 E C 1.942 178.406 176.600 -0.226 0.000 0.988 79 E CA 0.973 57.287 56.400 -0.144 0.000 0.811 79 E CB -0.187 29.451 29.700 -0.103 0.000 0.746 79 E HN 0.452 nan 8.360 nan 0.000 0.466 80 N N -0.513 117.923 118.700 -0.439 0.000 2.354 80 N HA -0.110 4.629 4.740 -0.002 0.000 0.179 80 N C 1.207 176.551 175.510 -0.277 0.000 1.021 80 N CA 0.923 53.661 53.050 -0.521 0.000 0.887 80 N CB 0.416 38.218 38.487 -1.141 0.000 0.974 80 N HN 0.209 nan 8.380 nan 0.000 0.437 81 G N -0.463 108.217 108.800 -0.200 0.000 3.662 81 G HA2 -0.196 3.762 3.960 -0.002 0.000 0.251 81 G HA3 -0.196 3.762 3.960 -0.002 0.000 0.251 81 G C 0.235 175.095 174.900 -0.067 0.000 1.815 81 G CA 0.067 45.126 45.100 -0.069 0.000 1.373 81 G HN 0.652 nan 8.290 nan 0.000 0.571 82 G N -0.679 108.116 108.800 -0.008 0.000 3.135 82 G HA2 0.802 4.761 3.960 -0.002 0.000 0.159 82 G HA3 0.802 4.761 3.960 -0.002 0.000 0.159 82 G C -1.296 173.618 174.900 0.022 0.000 1.244 82 G CA 0.192 45.323 45.100 0.051 0.000 0.965 82 G HN 1.621 nan 8.290 nan 0.000 0.599 83 L N -0.213 121.140 121.223 0.215 0.000 2.549 83 L HA 0.483 4.822 4.340 -0.002 0.000 0.259 83 L C -1.703 175.360 176.870 0.323 0.000 0.934 83 L CA -0.724 54.272 54.840 0.260 0.000 0.865 83 L CB 2.192 44.346 42.059 0.158 0.000 1.352 83 L HN 0.410 nan 8.230 nan 0.000 0.410 84 D N 1.684 122.317 120.400 0.387 0.000 2.344 84 D HA 0.399 5.038 4.640 -0.002 0.000 0.244 84 D C 0.044 176.441 176.300 0.161 0.000 1.134 84 D CA 0.114 54.277 54.000 0.272 0.000 0.930 84 D CB 1.333 42.343 40.800 0.350 0.000 1.175 84 D HN 0.661 nan 8.370 nan 0.000 0.437 85 S N 0.177 115.954 115.700 0.129 0.000 2.608 85 S HA 0.029 4.497 4.470 -0.002 0.000 0.261 85 S C 1.131 175.784 174.600 0.088 0.000 1.314 85 S CA -0.485 57.766 58.200 0.086 0.000 0.992 85 S CB 1.352 64.596 63.200 0.073 0.000 0.935 85 S HN 0.436 nan 8.310 nan 0.000 0.564 86 E N 0.544 120.777 120.200 0.055 0.000 2.110 86 E HA -0.173 4.176 4.350 -0.002 0.000 0.193 86 E C 1.888 178.544 176.600 0.093 0.000 0.988 86 E CA 1.829 58.262 56.400 0.056 0.000 0.804 86 E CB -0.299 29.422 29.700 0.035 0.000 0.745 86 E HN 0.848 nan 8.360 nan 0.000 0.458 87 E N -0.517 119.731 120.200 0.080 0.000 2.047 87 E HA -0.153 4.196 4.350 -0.002 0.000 0.191 87 E C 1.849 178.500 176.600 0.084 0.000 0.987 87 E CA 1.536 57.981 56.400 0.075 0.000 0.799 87 E CB -0.117 29.617 29.700 0.057 0.000 0.752 87 E HN 0.363 nan 8.360 nan 0.000 0.449 88 S N -0.819 114.938 115.700 0.095 0.000 2.461 88 S HA -0.125 4.344 4.470 -0.002 0.000 0.228 88 S C 0.518 175.203 174.600 0.141 0.000 1.005 88 S CA 0.281 58.535 58.200 0.089 0.000 0.942 88 S CB 0.127 63.373 63.200 0.077 0.000 0.776 88 S HN 0.357 nan 8.310 nan 0.000 0.514 89 Y N 3.020 123.345 120.300 0.041 0.000 2.520 89 Y HA 0.449 4.997 4.550 -0.002 0.000 0.339 89 Y C -3.022 172.914 175.900 0.059 0.000 1.113 89 Y CA -3.562 54.568 58.100 0.050 0.000 1.255 89 Y CB 0.908 39.410 38.460 0.071 0.000 1.099 89 Y HN 0.066 nan 8.280 nan 0.000 0.628 90 P HA -0.009 nan 4.420 nan 0.000 0.269 90 P C -0.671 176.773 177.300 0.239 0.000 1.215 90 P CA 0.109 63.333 63.100 0.206 0.000 0.780 90 P CB 1.095 32.880 31.700 0.141 0.000 0.898 91 Y N 2.893 123.232 120.300 0.065 0.000 2.436 91 Y HA 0.161 4.710 4.550 -0.002 0.000 0.336 91 Y C 1.157 177.100 175.900 0.071 0.000 1.049 91 Y CA 0.046 58.177 58.100 0.053 0.000 1.294 91 Y CB 0.256 38.756 38.460 0.068 0.000 1.179 91 Y HN 0.164 nan 8.280 nan 0.000 0.520 92 V N 2.570 122.234 119.914 -0.416 0.000 3.528 92 V HA 0.406 4.525 4.120 -0.002 0.000 0.294 92 V C 1.130 176.880 176.094 -0.574 0.000 1.404 92 V CA -0.014 62.055 62.300 -0.386 0.000 1.065 92 V CB -0.672 31.065 31.823 -0.145 0.000 0.904 92 V HN 1.237 nan 8.190 nan 0.000 0.435 93 A N 0.232 122.382 122.820 -1.116 0.000 2.832 93 A HA -0.060 4.258 4.320 -0.002 0.000 0.280 93 A C 0.395 177.849 177.584 -0.218 0.000 1.464 93 A CA 1.257 52.909 52.037 -0.641 0.000 0.804 93 A CB -2.417 16.335 19.000 -0.413 0.000 1.020 93 A HN 2.107 nan 8.150 nan 0.000 0.563 94 V N -3.678 116.139 119.914 -0.162 0.000 3.012 94 V HA 0.716 4.835 4.120 -0.002 0.000 0.307 94 V C -0.499 175.582 176.094 -0.022 0.000 1.166 94 V CA -1.160 61.103 62.300 -0.062 0.000 0.974 94 V CB 1.996 33.786 31.823 -0.055 0.000 1.040 94 V HN 0.289 nan 8.190 nan 0.000 0.428 95 D N 2.861 123.267 120.400 0.010 0.000 2.425 95 D HA 0.426 5.064 4.640 -0.002 0.000 0.247 95 D C -0.136 176.183 176.300 0.031 0.000 1.147 95 D CA 0.608 54.628 54.000 0.033 0.000 0.879 95 D CB 1.588 42.411 40.800 0.038 0.000 1.179 95 D HN 0.780 nan 8.370 nan 0.000 0.456 96 E N 0.310 120.540 120.200 0.051 0.000 2.433 96 E HA 0.374 4.723 4.350 -0.002 0.000 0.273 96 E C -0.144 176.500 176.600 0.074 0.000 0.950 96 E CA -0.977 55.456 56.400 0.055 0.000 0.796 96 E CB 2.297 32.036 29.700 0.064 0.000 1.330 96 E HN 0.451 nan 8.360 nan 0.000 0.455 97 I N -1.029 119.578 120.570 0.063 0.000 2.696 97 I HA 0.204 4.373 4.170 -0.002 0.000 0.284 97 I C 0.306 176.490 176.117 0.112 0.000 1.129 97 I CA -0.701 60.642 61.300 0.071 0.000 1.410 97 I CB 0.723 38.751 38.000 0.047 0.000 1.399 97 I HN 0.430 nan 8.210 nan 0.000 0.579 98 c N 6.079 124.761 118.600 0.136 0.000 2.611 98 c HA 0.098 4.667 4.570 -0.002 0.000 0.416 98 c C 1.035 175.222 174.090 0.162 0.000 1.366 98 c CA 0.202 56.660 56.329 0.216 0.000 1.761 98 c CB -0.879 41.754 42.510 0.205 0.000 2.619 98 c HN 0.965 nan 8.230 nan 0.000 0.606 99 K N 3.996 124.496 120.400 0.167 0.000 2.734 99 K HA 0.079 4.397 4.320 -0.002 0.000 0.200 99 K C -0.598 175.987 176.600 -0.025 0.000 1.120 99 K CA -0.244 55.986 56.287 -0.093 0.000 1.067 99 K CB 0.350 32.585 32.500 -0.441 0.000 0.771 99 K HN 0.789 nan 8.250 nan 0.000 0.481 100 Y N 1.668 122.089 120.300 0.202 0.000 2.650 100 Y HA 0.012 4.560 4.550 -0.002 0.000 0.331 100 Y C -0.250 175.722 175.900 0.120 0.000 1.165 100 Y CA 0.050 58.312 58.100 0.270 0.000 1.473 100 Y CB 0.376 39.017 38.460 0.302 0.000 1.224 100 Y HN -0.072 nan 8.280 nan 0.000 0.533 101 R N 8.466 128.599 120.500 -0.611 0.000 2.275 101 R HA 0.305 4.643 4.340 -0.002 0.000 0.326 101 R C -2.137 173.713 176.300 -0.750 0.000 0.973 101 R CA -2.515 53.276 56.100 -0.515 0.000 0.854 101 R CB 1.070 31.220 30.300 -0.250 0.000 1.156 101 R HN 0.456 nan 8.270 nan 0.000 0.487 102 P HA -0.196 nan 4.420 nan 0.000 0.219 102 P C 0.559 177.765 177.300 -0.157 0.000 1.146 102 P CA 0.989 63.887 63.100 -0.336 0.000 0.808 102 P CB 0.361 32.013 31.700 -0.080 0.000 0.779 103 E N -0.382 119.731 120.200 -0.145 0.000 2.472 103 E HA -0.149 4.200 4.350 -0.002 0.000 0.200 103 E C 0.495 177.062 176.600 -0.055 0.000 1.046 103 E CA 1.118 57.474 56.400 -0.074 0.000 0.871 103 E CB -1.116 28.547 29.700 -0.062 0.000 0.806 103 E HN 0.393 nan 8.360 nan 0.000 0.533 104 N N 0.229 118.884 118.700 -0.076 0.000 2.159 104 N HA -0.004 4.735 4.740 -0.002 0.000 0.217 104 N C -0.328 175.206 175.510 0.039 0.000 1.223 104 N CA -0.041 52.999 53.050 -0.017 0.000 0.896 104 N CB 1.076 39.553 38.487 -0.017 0.000 1.064 104 N HN -0.001 nan 8.380 nan 0.000 0.518 105 S N 0.756 116.490 115.700 0.057 0.000 2.562 105 S HA 0.152 4.620 4.470 -0.002 0.000 0.281 105 S C 0.779 175.441 174.600 0.102 0.000 1.333 105 S CA -0.353 57.939 58.200 0.153 0.000 1.052 105 S CB 0.722 64.066 63.200 0.240 0.000 0.884 105 S HN 0.168 nan 8.310 nan 0.000 0.506 106 V N 1.366 121.342 119.914 0.103 0.000 3.172 106 V HA 0.798 4.917 4.120 -0.002 0.000 0.343 106 V C -0.026 176.106 176.094 0.064 0.000 1.429 106 V CA 0.169 62.511 62.300 0.070 0.000 1.149 106 V CB -0.625 31.234 31.823 0.061 0.000 1.106 106 V HN 1.068 nan 8.190 nan 0.000 0.526 107 A N 0.156 123.021 122.820 0.076 0.000 2.604 107 A HA 0.892 5.211 4.320 -0.002 0.000 0.295 107 A C -1.136 176.481 177.584 0.056 0.000 1.067 107 A CA -0.559 51.514 52.037 0.060 0.000 0.683 107 A CB 2.045 21.084 19.000 0.066 0.000 1.281 107 A HN 0.420 nan 8.150 nan 0.000 0.407 108 Q N -0.320 119.500 119.800 0.034 0.000 2.565 108 Q HA 0.613 4.952 4.340 -0.002 0.000 0.294 108 Q C -1.919 174.088 176.000 0.012 0.000 1.005 108 Q CA -0.821 54.995 55.803 0.022 0.000 0.771 108 Q CB 2.783 31.529 28.738 0.012 0.000 1.486 108 Q HN 0.913 nan 8.270 nan 0.000 0.422 109 D N -1.873 118.532 120.400 0.007 0.000 2.615 109 D HA 0.249 4.888 4.640 -0.002 0.000 0.267 109 D C -0.267 176.032 176.300 -0.001 0.000 1.236 109 D CA -0.530 53.468 54.000 -0.004 0.000 0.839 109 D CB 0.854 41.643 40.800 -0.018 0.000 1.380 109 D HN 0.500 nan 8.370 nan 0.000 0.433 110 T N -2.945 111.602 114.554 -0.010 0.000 3.129 110 T HA 0.613 4.962 4.350 -0.002 0.000 0.267 110 T C 0.908 175.598 174.700 -0.017 0.000 1.018 110 T CA 0.475 62.565 62.100 -0.017 0.000 0.903 110 T CB -0.489 68.361 68.868 -0.030 0.000 1.067 110 T HN 1.364 nan 8.240 nan 0.000 0.549 111 G N 1.443 110.262 108.800 0.031 0.000 2.250 111 G HA2 0.341 4.299 3.960 -0.002 0.000 0.252 111 G HA3 0.341 4.299 3.960 -0.002 0.000 0.252 111 G C -1.175 173.798 174.900 0.121 0.000 1.325 111 G CA -0.384 44.761 45.100 0.074 0.000 1.091 111 G HN 0.978 nan 8.290 nan 0.000 0.476 112 F N -2.638 117.257 119.950 -0.092 0.000 2.831 112 F HA 0.877 5.404 4.527 -0.001 0.000 0.318 112 F C -0.482 175.173 175.800 -0.242 0.000 1.174 112 F CA -0.602 57.281 58.000 -0.194 0.000 0.918 112 F CB 1.275 40.263 39.000 -0.020 0.000 1.364 112 F HN 0.679 nan 8.300 nan 0.000 0.475 113 T N 1.257 115.657 114.554 -0.257 0.000 2.900 113 T HA 0.664 5.013 4.350 -0.002 0.000 0.295 113 T C -1.248 173.317 174.700 -0.226 0.000 1.044 113 T CA -0.691 61.174 62.100 -0.391 0.000 0.995 113 T CB 2.106 70.546 68.868 -0.712 0.000 1.072 113 T HN 0.603 nan 8.240 nan 0.000 0.473 114 V N 2.583 122.460 119.914 -0.062 0.000 2.547 114 V HA 0.440 4.559 4.120 -0.002 0.000 0.299 114 V C 0.156 176.261 176.094 0.018 0.000 1.040 114 V CA -0.799 61.523 62.300 0.036 0.000 0.913 114 V CB 1.798 33.675 31.823 0.089 0.000 0.992 114 V HN 0.743 nan 8.190 nan 0.000 0.449 115 V N 3.198 123.150 119.914 0.065 0.000 2.649 115 V HA 0.416 4.534 4.120 -0.002 0.000 0.292 115 V C 0.938 177.065 176.094 0.055 0.000 1.055 115 V CA -0.494 61.859 62.300 0.088 0.000 1.023 115 V CB 1.317 33.203 31.823 0.106 0.000 0.992 115 V HN 1.068 nan 8.190 nan 0.000 0.480 116 A N 7.787 130.640 122.820 0.055 0.000 2.550 116 A HA 0.180 4.499 4.320 -0.002 0.000 0.263 116 A C -1.729 175.877 177.584 0.036 0.000 1.065 116 A CA -0.572 51.490 52.037 0.041 0.000 0.786 116 A CB -0.818 18.209 19.000 0.044 0.000 0.985 116 A HN 0.708 nan 8.150 nan 0.000 0.518 117 P HA 0.032 nan 4.420 nan 0.000 0.258 117 P C 1.040 178.356 177.300 0.027 0.000 1.172 117 P CA 1.686 64.800 63.100 0.023 0.000 0.762 117 P CB 0.281 31.991 31.700 0.017 0.000 0.764 118 G N 2.375 111.190 108.800 0.026 0.000 2.168 118 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.263 118 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.263 118 G C 0.045 174.978 174.900 0.055 0.000 0.977 118 G CA 0.004 45.126 45.100 0.037 0.000 0.659 118 G HN 0.538 nan 8.290 nan 0.000 0.533 119 K N 0.800 121.234 120.400 0.056 0.000 2.292 119 K HA 0.372 4.691 4.320 -0.002 0.000 0.270 119 K C 1.124 177.793 176.600 0.114 0.000 1.062 119 K CA -0.482 55.851 56.287 0.076 0.000 0.916 119 K CB 1.275 33.813 32.500 0.063 0.000 1.166 119 K HN 0.473 nan 8.250 nan 0.000 0.458 120 E N 1.387 121.686 120.200 0.166 0.000 2.153 120 E HA -0.204 4.144 4.350 -0.002 0.000 0.194 120 E C 1.143 177.902 176.600 0.264 0.000 0.988 120 E CA 1.268 57.853 56.400 0.309 0.000 0.811 120 E CB 0.228 30.141 29.700 0.356 0.000 0.746 120 E HN 0.293 nan 8.360 nan 0.000 0.466 121 K N 0.716 121.197 120.400 0.135 0.000 2.026 121 K HA -0.095 4.224 4.320 -0.002 0.000 0.208 121 K C 1.892 178.549 176.600 0.095 0.000 1.048 121 K CA 1.273 57.605 56.287 0.075 0.000 0.929 121 K CB -0.162 32.366 32.500 0.046 0.000 0.713 121 K HN 0.085 nan 8.250 nan 0.000 0.439 122 A N 0.207 123.088 122.820 0.101 0.000 1.968 122 A HA -0.075 4.244 4.320 -0.002 0.000 0.217 122 A C 1.974 179.634 177.584 0.126 0.000 1.169 122 A CA 1.030 53.127 52.037 0.099 0.000 0.638 122 A CB -0.514 18.537 19.000 0.084 0.000 0.812 122 A HN 0.285 nan 8.150 nan 0.000 0.446 123 L N -0.535 120.772 121.223 0.141 0.000 2.046 123 L HA -0.107 4.232 4.340 -0.002 0.000 0.208 123 L C 2.419 179.443 176.870 0.256 0.000 1.077 123 L CA 2.500 57.407 54.840 0.111 0.000 0.747 123 L CB -0.562 41.443 42.059 -0.089 0.000 0.896 123 L HN 0.528 nan 8.230 nan 0.000 0.432 124 M N -0.713 119.119 119.600 0.386 0.000 2.159 124 M HA -0.273 4.206 4.480 -0.002 0.000 0.263 124 M C 2.272 178.654 176.300 0.136 0.000 1.063 124 M CA 2.258 57.676 55.300 0.197 0.000 1.110 124 M CB -0.130 32.386 32.600 -0.140 0.000 1.374 124 M HN 0.351 nan 8.290 nan 0.000 0.411 125 K N 0.279 120.755 120.400 0.126 0.000 2.057 125 K HA -0.051 4.268 4.320 -0.002 0.000 0.206 125 K C 1.740 178.428 176.600 0.147 0.000 1.050 125 K CA 1.525 57.886 56.287 0.123 0.000 0.935 125 K CB -0.360 32.196 32.500 0.094 0.000 0.715 125 K HN 0.339 nan 8.250 nan 0.000 0.439 126 A N 1.130 124.037 122.820 0.145 0.000 1.877 126 A HA -0.127 4.191 4.320 -0.002 0.000 0.216 126 A C 2.385 180.027 177.584 0.097 0.000 1.186 126 A CA 1.919 54.015 52.037 0.098 0.000 0.620 126 A CB -1.089 17.994 19.000 0.139 0.000 0.822 126 A HN 0.355 nan 8.150 nan 0.000 0.443 127 V N -2.010 118.047 119.914 0.237 0.000 2.548 127 V HA 0.042 4.161 4.120 -0.002 0.000 0.249 127 V C 2.427 178.854 176.094 0.555 0.000 1.055 127 V CA 1.950 64.477 62.300 0.378 0.000 1.065 127 V CB -0.982 31.150 31.823 0.515 0.000 0.681 127 V HN 0.542 nan 8.190 nan 0.000 0.462 128 A N 1.340 124.441 122.820 0.467 0.000 1.898 128 A HA -0.132 4.186 4.320 -0.002 0.000 0.216 128 A C 2.429 180.226 177.584 0.356 0.000 1.181 128 A CA 2.562 54.835 52.037 0.393 0.000 0.620 128 A CB -1.089 18.109 19.000 0.330 0.000 0.819 128 A HN 0.880 nan 8.150 nan 0.000 0.442 129 T N -4.732 109.975 114.554 0.254 0.000 3.069 129 T HA 0.341 4.689 4.350 -0.002 0.000 0.252 129 T C 1.046 175.798 174.700 0.086 0.000 1.053 129 T CA 0.828 63.034 62.100 0.178 0.000 0.964 129 T CB 0.594 69.528 68.868 0.110 0.000 1.005 129 T HN 0.056 nan 8.240 nan 0.000 0.532 130 V N -0.163 119.742 119.914 -0.014 0.000 3.137 130 V HA 0.667 4.785 4.120 -0.002 0.000 0.236 130 V C 1.382 177.163 176.094 -0.522 0.000 1.260 130 V CA 0.541 62.683 62.300 -0.263 0.000 1.244 130 V CB 0.325 31.828 31.823 -0.534 0.000 1.016 130 V HN 0.872 nan 8.190 nan 0.000 0.477 131 G N 0.112 108.478 108.800 -0.724 0.000 2.325 131 G HA2 0.081 4.039 3.960 -0.002 0.000 0.285 131 G HA3 0.081 4.039 3.960 -0.002 0.000 0.285 131 G C -3.308 171.124 174.900 -0.780 0.000 1.303 131 G CA -0.781 43.386 45.100 -1.555 0.000 0.970 131 G HN 0.057 nan 8.290 nan 0.000 0.490 132 P HA 0.408 nan 4.420 nan 0.000 0.265 132 P C -0.169 177.105 177.300 -0.043 0.000 1.193 132 P CA 0.041 63.078 63.100 -0.105 0.000 0.765 132 P CB 0.446 32.143 31.700 -0.004 0.000 0.823 133 I N 1.717 122.310 120.570 0.040 0.000 2.474 133 I HA 0.208 4.377 4.170 -0.002 0.000 0.294 133 I C 0.453 176.620 176.117 0.083 0.000 1.005 133 I CA -0.524 60.824 61.300 0.079 0.000 1.113 133 I CB 1.457 39.500 38.000 0.072 0.000 1.289 133 I HN 0.160 nan 8.210 nan 0.000 0.436 134 S N 5.083 120.872 115.700 0.149 0.000 2.505 134 S HA 0.469 4.937 4.470 -0.002 0.000 0.276 134 S C 0.035 174.650 174.600 0.024 0.000 1.274 134 S CA -0.507 57.748 58.200 0.092 0.000 1.053 134 S CB 0.750 64.054 63.200 0.174 0.000 0.919 134 S HN 0.499 nan 8.310 nan 0.000 0.490 135 V N 0.602 120.481 119.914 -0.059 0.000 3.007 135 V HA 1.013 5.131 4.120 -0.002 0.000 0.311 135 V C -0.383 175.631 176.094 -0.134 0.000 1.120 135 V CA -1.251 60.988 62.300 -0.102 0.000 0.980 135 V CB 1.547 33.269 31.823 -0.168 0.000 1.033 135 V HN 0.849 nan 8.190 nan 0.000 0.429 136 A N 5.516 128.269 122.820 -0.112 0.000 2.325 136 A HA 1.025 5.344 4.320 -0.002 0.000 0.333 136 A C -0.325 177.179 177.584 -0.133 0.000 1.155 136 A CA -0.452 51.515 52.037 -0.116 0.000 0.814 136 A CB 1.502 20.470 19.000 -0.053 0.000 1.206 136 A HN 1.845 nan 8.150 nan 0.000 0.482 137 M N 0.129 119.639 119.600 -0.150 0.000 2.755 137 M HA 0.609 5.088 4.480 -0.002 0.000 0.273 137 M C -1.607 174.607 176.300 -0.143 0.000 1.278 137 M CA -0.772 54.428 55.300 -0.167 0.000 0.819 137 M CB 1.770 34.220 32.600 -0.250 0.000 1.694 137 M HN 0.427 nan 8.290 nan 0.000 0.460 138 D N 1.119 121.427 120.400 -0.153 0.000 2.411 138 D HA 0.581 5.220 4.640 -0.002 0.000 0.225 138 D C -0.050 176.144 176.300 -0.177 0.000 1.156 138 D CA -0.038 53.901 54.000 -0.101 0.000 0.874 138 D CB 1.420 42.207 40.800 -0.023 0.000 1.034 138 D HN 0.749 nan 8.370 nan 0.000 0.502 139 A N 2.889 125.591 122.820 -0.197 0.000 2.430 139 A HA 0.370 4.689 4.320 -0.002 0.000 0.243 139 A C 1.386 178.951 177.584 -0.032 0.000 1.254 139 A CA -0.032 51.815 52.037 -0.316 0.000 0.914 139 A CB 0.204 19.034 19.000 -0.285 0.000 0.998 139 A HN 0.514 nan 8.150 nan 0.000 0.515 140 G N 0.454 109.188 108.800 -0.110 0.000 3.455 140 G HA2 0.396 4.355 3.960 -0.002 0.000 0.250 140 G HA3 0.396 4.355 3.960 -0.002 0.000 0.250 140 G C -0.096 174.497 174.900 -0.511 0.000 1.071 140 G CA -0.018 44.926 45.100 -0.261 0.000 1.812 140 G HN 0.537 nan 8.290 nan 0.000 0.643 141 H N -0.710 118.411 119.070 0.085 0.000 2.974 141 H HA 0.179 4.734 4.556 -0.002 0.000 0.366 141 H C 0.396 175.821 175.328 0.160 0.000 1.155 141 H CA -0.637 55.492 56.048 0.136 0.000 1.186 141 H CB 1.939 31.821 29.762 0.199 0.000 1.799 141 H HN 0.104 nan 8.280 nan 0.000 0.541 142 S N 1.424 117.282 115.700 0.263 0.000 2.374 142 S HA -0.223 4.246 4.470 -0.002 0.000 0.227 142 S C 2.130 176.937 174.600 0.344 0.000 1.037 142 S CA 2.021 60.385 58.200 0.273 0.000 1.024 142 S CB -0.119 63.309 63.200 0.380 0.000 0.861 142 S HN 0.765 nan 8.310 nan 0.000 0.456 143 S N 0.574 116.532 115.700 0.430 0.000 2.419 143 S HA -0.087 4.381 4.470 -0.002 0.000 0.233 143 S C 1.594 176.565 174.600 0.618 0.000 1.016 143 S CA 0.967 59.480 58.200 0.522 0.000 0.974 143 S CB -0.544 62.968 63.200 0.521 0.000 0.786 143 S HN 0.543 nan 8.310 nan 0.000 0.492 144 F N 2.049 122.197 119.950 0.330 0.000 2.220 144 F HA 0.195 4.720 4.527 -0.002 0.000 0.290 144 F C 2.659 178.619 175.800 0.267 0.000 1.080 144 F CA 0.771 58.770 58.000 -0.000 0.000 1.318 144 F CB -0.325 38.526 39.000 -0.248 0.000 1.063 144 F HN 0.022 nan 8.300 nan 0.000 0.498 145 Q N -0.097 119.791 119.800 0.145 0.000 2.152 145 Q HA -0.182 4.157 4.340 -0.002 0.000 0.206 145 Q C 0.975 176.752 176.000 -0.371 0.000 0.985 145 Q CA 1.515 57.169 55.803 -0.249 0.000 0.863 145 Q CB -0.481 27.760 28.738 -0.828 0.000 0.904 145 Q HN 0.467 nan 8.270 nan 0.000 0.422 146 F N -1.077 119.053 119.950 0.300 0.000 2.772 146 F HA 0.168 4.694 4.527 -0.002 0.000 0.302 146 F C 0.209 176.055 175.800 0.077 0.000 1.136 146 F CA -1.494 56.607 58.000 0.169 0.000 1.322 146 F CB -0.698 38.367 39.000 0.108 0.000 0.967 146 F HN -0.053 nan 8.300 nan 0.000 0.513 147 Y N 1.448 121.735 120.300 -0.022 0.000 2.578 147 Y HA 0.253 4.802 4.550 -0.002 0.000 0.339 147 Y C 1.233 176.892 175.900 -0.401 0.000 1.231 147 Y CA 0.170 58.161 58.100 -0.182 0.000 1.461 147 Y CB 0.801 39.049 38.460 -0.354 0.000 1.323 147 Y HN 0.039 nan 8.280 nan 0.000 0.590 148 K N 2.065 121.802 120.400 -1.105 0.000 2.418 148 K HA 0.291 4.610 4.320 -0.002 0.000 0.208 148 K C -0.731 175.166 176.600 -1.171 0.000 1.261 148 K CA 0.937 56.678 56.287 -0.909 0.000 0.874 148 K CB 0.182 32.417 32.500 -0.442 0.000 1.451 148 K HN 0.772 nan 8.250 nan 0.000 0.466 149 S N -1.742 113.288 115.700 -1.116 0.000 2.672 149 S HA 0.750 5.219 4.470 -0.002 0.000 0.271 149 S C -0.000 174.466 174.600 -0.223 0.000 1.171 149 S CA -0.356 57.476 58.200 -0.613 0.000 0.817 149 S CB 1.004 64.034 63.200 -0.284 0.000 1.150 149 S HN 0.804 nan 8.310 nan 0.000 0.478 150 G N 0.015 108.831 108.800 0.027 0.000 2.728 150 G HA2 -0.030 3.929 3.960 -0.002 0.000 0.294 150 G HA3 -0.030 3.929 3.960 -0.002 0.000 0.294 150 G C -0.882 174.185 174.900 0.277 0.000 1.342 150 G CA -0.474 44.698 45.100 0.119 0.000 0.866 150 G HN 1.228 nan 8.290 nan 0.000 0.534 151 I N 0.972 121.674 120.570 0.220 0.000 2.322 151 I HA 0.220 4.388 4.170 -0.002 0.000 0.292 151 I C 0.471 176.812 176.117 0.373 0.000 1.060 151 I CA -0.507 60.953 61.300 0.267 0.000 1.309 151 I CB 0.802 38.934 38.000 0.219 0.000 1.415 151 I HN 0.518 nan 8.210 nan 0.000 0.492 152 Y N 8.281 128.760 120.300 0.298 0.000 2.650 152 Y HA 0.154 4.703 4.550 -0.002 0.000 0.331 152 Y C -1.058 175.075 175.900 0.389 0.000 1.165 152 Y CA 0.081 58.374 58.100 0.322 0.000 1.473 152 Y CB 0.189 38.767 38.460 0.198 0.000 1.224 152 Y HN 0.407 nan 8.280 nan 0.000 0.533 153 F N 6.219 125.962 119.950 -0.345 0.000 2.573 153 F HA 0.401 4.926 4.527 -0.002 0.000 0.316 153 F C -1.592 173.972 175.800 -0.392 0.000 1.148 153 F CA -0.738 57.067 58.000 -0.325 0.000 0.940 153 F CB 1.377 40.223 39.000 -0.258 0.000 1.214 153 F HN 0.487 nan 8.300 nan 0.000 0.448 154 E N 8.099 127.820 120.200 -0.798 0.000 2.255 154 E HA 0.491 4.840 4.350 -0.002 0.000 0.256 154 E C -2.554 173.732 176.600 -0.523 0.000 0.887 154 E CA -2.483 53.590 56.400 -0.545 0.000 0.782 154 E CB 1.987 31.383 29.700 -0.508 0.000 1.214 154 E HN 0.251 nan 8.360 nan 0.000 0.417 155 P HA -0.118 nan 4.420 nan 0.000 0.216 155 P C 0.102 177.350 177.300 -0.087 0.000 1.150 155 P CA 1.084 64.169 63.100 -0.025 0.000 0.843 155 P CB 0.320 32.083 31.700 0.106 0.000 0.787 156 D N -1.998 118.300 120.400 -0.170 0.000 2.349 156 D HA -0.019 4.620 4.640 -0.002 0.000 0.224 156 D C 0.293 176.420 176.300 -0.289 0.000 1.029 156 D CA 0.235 54.142 54.000 -0.156 0.000 0.879 156 D CB -0.647 40.131 40.800 -0.037 0.000 0.906 156 D HN 0.128 nan 8.370 nan 0.000 0.528 157 c N 1.260 119.585 118.600 -0.460 0.000 2.648 157 c HA 0.177 4.746 4.570 -0.002 0.000 0.419 157 c C 1.071 175.058 174.090 -0.172 0.000 1.352 157 c CA -0.154 55.929 56.329 -0.409 0.000 1.816 157 c CB -0.359 41.731 42.510 -0.701 0.000 2.598 157 c HN 0.153 nan 8.230 nan 0.000 0.598 158 S N 2.181 117.857 115.700 -0.041 0.000 2.578 158 S HA 0.396 4.864 4.470 -0.002 0.000 0.283 158 S C 0.863 175.436 174.600 -0.046 0.000 1.195 158 S CA -0.064 58.126 58.200 -0.018 0.000 1.050 158 S CB 1.138 64.353 63.200 0.026 0.000 1.012 158 S HN 0.971 nan 8.310 nan 0.000 0.511 159 S N 3.044 118.733 115.700 -0.018 0.000 2.539 159 S HA 0.337 4.806 4.470 -0.002 0.000 0.221 159 S C 0.912 175.509 174.600 -0.004 0.000 0.987 159 S CA -0.356 57.836 58.200 -0.013 0.000 0.929 159 S CB -0.013 63.198 63.200 0.019 0.000 0.832 159 S HN 0.721 nan 8.310 nan 0.000 0.492 160 K N 1.276 121.676 120.400 -0.000 0.000 2.286 160 K HA 0.236 4.555 4.320 -0.002 0.000 0.203 160 K C -0.306 176.295 176.600 0.001 0.000 1.078 160 K CA 0.318 56.608 56.287 0.005 0.000 0.957 160 K CB 0.074 32.581 32.500 0.012 0.000 1.018 160 K HN 0.324 nan 8.250 nan 0.000 0.484 161 N N 2.296 120.996 118.700 -0.001 0.000 2.719 161 N HA 0.181 4.920 4.740 -0.002 0.000 0.243 161 N C -1.215 174.284 175.510 -0.019 0.000 1.104 161 N CA -0.154 52.892 53.050 -0.006 0.000 0.981 161 N CB 0.468 38.953 38.487 -0.003 0.000 1.290 161 N HN -0.005 nan 8.380 nan 0.000 0.513 162 L N 1.421 122.629 121.223 -0.024 0.000 2.307 162 L HA 0.405 4.744 4.340 -0.002 0.000 0.282 162 L C 0.366 177.210 176.870 -0.043 0.000 1.051 162 L CA -0.654 54.163 54.840 -0.039 0.000 0.804 162 L CB 1.129 43.166 42.059 -0.038 0.000 1.197 162 L HN 0.480 nan 8.230 nan 0.000 0.431 163 D N -1.201 119.176 120.400 -0.037 0.000 2.520 163 D HA 0.055 4.694 4.640 -0.002 0.000 0.223 163 D C 0.064 176.392 176.300 0.046 0.000 1.186 163 D CA 0.012 53.997 54.000 -0.026 0.000 0.821 163 D CB 0.212 40.988 40.800 -0.040 0.000 1.072 163 D HN 0.510 nan 8.370 nan 0.000 0.518 164 H N -0.017 118.991 119.070 -0.103 0.000 2.667 164 H HA 0.653 5.208 4.556 -0.002 0.000 0.353 164 H C -0.647 174.607 175.328 -0.123 0.000 1.072 164 H CA -0.612 55.378 56.048 -0.096 0.000 1.214 164 H CB 2.007 31.703 29.762 -0.111 0.000 1.600 164 H HN 0.021 nan 8.280 nan 0.000 0.527 165 G N 3.691 112.307 108.800 -0.307 0.000 2.335 165 G HA2 0.551 4.509 3.960 -0.002 0.000 0.316 165 G HA3 0.551 4.509 3.960 -0.002 0.000 0.316 165 G C -0.640 173.910 174.900 -0.583 0.000 1.129 165 G CA 0.032 44.928 45.100 -0.340 0.000 0.899 165 G HN 0.723 nan 8.290 nan 0.000 0.448 166 V N 0.469 120.101 119.914 -0.470 0.000 3.087 166 V HA 0.844 4.963 4.120 -0.002 0.000 0.311 166 V C -1.135 174.836 176.094 -0.206 0.000 1.333 166 V CA -1.353 60.691 62.300 -0.426 0.000 1.054 166 V CB 1.688 33.217 31.823 -0.491 0.000 1.123 166 V HN 0.618 nan 8.190 nan 0.000 0.473 167 L N 0.837 121.975 121.223 -0.142 0.000 2.372 167 L HA 0.700 5.038 4.340 -0.002 0.000 0.273 167 L C -0.687 176.211 176.870 0.047 0.000 0.989 167 L CA -0.275 54.547 54.840 -0.030 0.000 0.841 167 L CB 1.568 43.626 42.059 -0.002 0.000 1.225 167 L HN 0.630 nan 8.230 nan 0.000 0.414 168 V N 5.872 125.823 119.914 0.060 0.000 2.427 168 V HA 0.128 4.247 4.120 -0.002 0.000 0.268 168 V C 0.944 177.189 176.094 0.253 0.000 1.046 168 V CA 0.255 62.651 62.300 0.159 0.000 0.970 168 V CB 1.208 33.070 31.823 0.066 0.000 1.001 168 V HN 0.667 nan 8.190 nan 0.000 0.476 169 V N 2.170 122.287 119.914 0.339 0.000 3.528 169 V HA 0.815 4.934 4.120 -0.002 0.000 0.294 169 V C 0.634 176.991 176.094 0.438 0.000 1.404 169 V CA 0.779 63.319 62.300 0.399 0.000 1.065 169 V CB -0.099 31.949 31.823 0.375 0.000 0.904 169 V HN 1.000 nan 8.190 nan 0.000 0.435 170 G N -0.054 108.993 108.800 0.412 0.000 2.321 170 G HA2 0.531 4.489 3.960 -0.002 0.000 0.296 170 G HA3 0.531 4.489 3.960 -0.002 0.000 0.296 170 G C -1.573 173.573 174.900 0.410 0.000 1.287 170 G CA -0.115 45.144 45.100 0.264 0.000 0.846 170 G HN 1.078 nan 8.290 nan 0.000 0.508 171 Y N -2.581 117.757 120.300 0.063 0.000 2.713 171 Y HA 0.872 5.420 4.550 -0.002 0.000 0.335 171 Y C 0.213 175.884 175.900 -0.380 0.000 1.222 171 Y CA -0.561 57.437 58.100 -0.171 0.000 1.061 171 Y CB 1.141 39.416 38.460 -0.309 0.000 1.314 171 Y HN 1.859 nan 8.280 nan 0.000 0.453 172 G N 0.360 108.755 108.800 -0.674 0.000 2.494 172 G HA2 0.575 4.534 3.960 -0.002 0.000 0.308 172 G HA3 0.575 4.534 3.960 -0.002 0.000 0.308 172 G C -2.205 172.298 174.900 -0.661 0.000 1.263 172 G CA -0.465 44.268 45.100 -0.612 0.000 0.840 172 G HN 1.317 nan 8.290 nan 0.000 0.479 173 F N -1.171 118.563 119.950 -0.359 0.000 2.628 173 F HA 0.832 5.357 4.527 -0.002 0.000 0.309 173 F C -0.848 175.048 175.800 0.160 0.000 1.108 173 F CA -1.153 56.798 58.000 -0.082 0.000 0.971 173 F CB 1.547 40.496 39.000 -0.085 0.000 1.279 173 F HN 0.500 nan 8.300 nan 0.000 0.441 174 E N 1.214 121.560 120.200 0.244 0.000 2.227 174 E HA 0.647 4.996 4.350 -0.002 0.000 0.268 174 E C -0.070 176.630 176.600 0.168 0.000 0.990 174 E CA -0.626 55.845 56.400 0.118 0.000 0.856 174 E CB 1.824 31.598 29.700 0.124 0.000 1.159 174 E HN 1.260 nan 8.360 nan 0.000 0.401 175 G N 0.257 109.119 108.800 0.103 0.000 2.758 175 G HA2 -0.153 3.806 3.960 -0.002 0.000 0.686 175 G HA3 -0.153 3.806 3.960 -0.002 0.000 0.686 175 G C 0.543 175.574 174.900 0.217 0.000 1.389 175 G CA -0.370 44.809 45.100 0.131 0.000 0.845 175 G HN 0.621 nan 8.290 nan 0.000 0.572 176 A N 0.454 123.360 122.820 0.144 0.000 2.084 176 A HA -0.008 4.311 4.320 -0.002 0.000 0.221 176 A C 1.308 178.975 177.584 0.140 0.000 1.161 176 A CA 2.012 54.130 52.037 0.135 0.000 0.653 176 A CB -0.173 18.866 19.000 0.066 0.000 0.802 176 A HN 0.937 nan 8.150 nan 0.000 0.457 177 N N -0.320 118.452 118.700 0.120 0.000 2.408 177 N HA 0.177 4.916 4.740 -0.002 0.000 0.280 177 N C 1.135 176.478 175.510 -0.279 0.000 1.002 177 N CA 0.640 53.667 53.050 -0.038 0.000 0.907 177 N CB 1.605 40.072 38.487 -0.033 0.000 1.161 177 N HN 0.268 nan 8.380 nan 0.000 0.488 178 S N 2.046 117.289 115.700 -0.762 0.000 2.440 178 S HA -0.139 4.330 4.470 -0.002 0.000 0.238 178 S C 0.889 174.986 174.600 -0.839 0.000 1.010 178 S CA 1.136 58.307 58.200 -1.715 0.000 0.972 178 S CB 0.098 62.708 63.200 -0.984 0.000 0.774 178 S HN 0.575 nan 8.310 nan 0.000 0.501 179 D N 0.906 121.062 120.400 -0.405 0.000 2.369 179 D HA 0.294 4.932 4.640 -0.002 0.000 0.211 179 D C -0.361 175.872 176.300 -0.112 0.000 1.077 179 D CA -0.096 53.774 54.000 -0.216 0.000 0.842 179 D CB 0.124 40.825 40.800 -0.164 0.000 0.947 179 D HN 0.241 nan 8.370 nan 0.000 0.509 180 N N 0.005 118.667 118.700 -0.064 0.000 2.430 180 N HA 0.167 4.905 4.740 -0.002 0.000 0.292 180 N C -0.632 174.938 175.510 0.100 0.000 1.051 180 N CA -0.052 53.008 53.050 0.016 0.000 0.917 180 N CB 1.659 40.164 38.487 0.030 0.000 1.164 180 N HN -0.219 nan 8.380 nan 0.000 0.484 181 S N 0.529 116.273 115.700 0.074 0.000 3.572 181 S HA -0.193 4.275 4.470 -0.002 0.000 0.394 181 S C -0.029 174.678 174.600 0.177 0.000 0.923 181 S CA 0.656 58.928 58.200 0.119 0.000 1.291 181 S CB -0.952 62.334 63.200 0.144 0.000 0.914 181 S HN 0.538 nan 8.310 nan 0.000 0.545 182 K N 1.002 121.454 120.400 0.087 0.000 2.098 182 K HA 0.673 4.991 4.320 -0.002 0.000 0.257 182 K C 0.008 176.641 176.600 0.054 0.000 0.999 182 K CA -0.463 55.823 56.287 -0.002 0.000 0.924 182 K CB 0.553 32.969 32.500 -0.140 0.000 1.028 182 K HN 0.503 nan 8.250 nan 0.000 0.466 183 Y N -2.342 117.947 120.300 -0.018 0.000 2.597 183 Y HA 0.555 5.104 4.550 -0.002 0.000 0.340 183 Y C -1.545 174.349 175.900 -0.010 0.000 1.097 183 Y CA -1.716 56.405 58.100 0.036 0.000 1.037 183 Y CB 0.612 39.157 38.460 0.141 0.000 1.305 183 Y HN 0.487 nan 8.280 nan 0.000 0.463 184 W N 2.241 123.771 121.300 0.383 0.000 2.449 184 W HA 0.682 5.340 4.660 -0.002 0.000 0.331 184 W C -0.911 175.885 176.519 0.460 0.000 1.119 184 W CA -0.826 56.720 57.345 0.334 0.000 1.240 184 W CB 1.503 31.109 29.460 0.245 0.000 1.251 184 W HN 0.470 nan 8.180 nan 0.000 0.576 185 L N 3.254 124.880 121.223 0.672 0.000 2.280 185 L HA 0.550 4.889 4.340 -0.002 0.000 0.287 185 L C -0.792 176.356 176.870 0.463 0.000 1.023 185 L CA -0.708 54.452 54.840 0.533 0.000 0.819 185 L CB 0.642 42.954 42.059 0.423 0.000 1.212 185 L HN 0.140 nan 8.230 nan 0.000 0.420 186 V N 4.312 124.482 119.914 0.426 0.000 2.604 186 V HA 0.362 4.480 4.120 -0.002 0.000 0.305 186 V C -0.228 176.006 176.094 0.234 0.000 1.043 186 V CA -0.935 61.547 62.300 0.305 0.000 0.888 186 V CB 2.069 34.007 31.823 0.192 0.000 0.995 186 V HN 0.576 nan 8.190 nan 0.000 0.429 187 K N 3.450 123.867 120.400 0.027 0.000 2.211 187 K HA 0.376 4.695 4.320 -0.002 0.000 0.275 187 K C -0.333 176.043 176.600 -0.372 0.000 1.024 187 K CA -0.389 55.648 56.287 -0.417 0.000 0.887 187 K CB 0.768 33.129 32.500 -0.232 0.000 1.084 187 K HN 0.728 nan 8.250 nan 0.000 0.463 188 N N 0.500 118.915 118.700 -0.474 0.000 2.604 188 N HA 0.243 4.982 4.740 -0.002 0.000 0.297 188 N C -0.750 174.444 175.510 -0.527 0.000 1.266 188 N CA -0.452 52.234 53.050 -0.607 0.000 0.961 188 N CB 1.481 39.375 38.487 -0.988 0.000 1.166 188 N HN 0.540 nan 8.380 nan 0.000 0.601 189 S N -0.555 114.762 115.700 -0.638 0.000 2.740 189 S HA 0.299 4.768 4.470 -0.002 0.000 0.244 189 S C -0.707 173.716 174.600 -0.296 0.000 1.101 189 S CA -0.671 57.228 58.200 -0.503 0.000 1.123 189 S CB -0.533 62.302 63.200 -0.608 0.000 1.012 189 S HN 0.524 nan 8.310 nan 0.000 0.491 190 W N 2.001 123.070 121.300 -0.384 0.000 2.693 190 W HA 0.634 5.293 4.660 -0.002 0.000 0.415 190 W C 1.001 177.443 176.519 -0.128 0.000 0.932 190 W CA -0.540 56.608 57.345 -0.329 0.000 2.200 190 W CB -0.150 28.982 29.460 -0.546 0.000 1.188 190 W HN 0.782 nan 8.180 nan 0.000 0.665 191 G N 1.882 110.714 108.800 0.053 0.000 2.712 191 G HA2 -0.197 3.761 3.960 -0.002 0.000 0.686 191 G HA3 -0.197 3.761 3.960 -0.002 0.000 0.686 191 G C -1.277 173.705 174.900 0.137 0.000 1.321 191 G CA -0.522 44.627 45.100 0.082 0.000 0.813 191 G HN -0.117 nan 8.290 nan 0.000 0.599 192 P HA -0.004 nan 4.420 nan 0.000 0.229 192 P C 1.251 178.640 177.300 0.148 0.000 1.160 192 P CA 1.509 64.689 63.100 0.134 0.000 0.777 192 P CB 0.180 31.944 31.700 0.105 0.000 0.814 193 E N -1.083 119.206 120.200 0.149 0.000 2.481 193 E HA -0.106 4.243 4.350 -0.002 0.000 0.195 193 E C 0.527 177.228 176.600 0.169 0.000 1.047 193 E CA -0.131 56.346 56.400 0.128 0.000 0.867 193 E CB -0.721 29.037 29.700 0.098 0.000 0.858 193 E HN 0.339 nan 8.360 nan 0.000 0.513 194 W N 2.229 123.573 121.300 0.072 0.000 2.251 194 W HA 0.393 5.052 4.660 -0.002 0.000 0.329 194 W C 1.233 177.807 176.519 0.091 0.000 1.234 194 W CA 1.403 58.807 57.345 0.099 0.000 1.228 194 W CB 0.753 30.313 29.460 0.166 0.000 1.135 194 W HN 0.319 nan 8.180 nan 0.000 0.576 195 G N 2.130 110.244 108.800 -1.144 0.000 2.651 195 G HA2 -0.356 3.603 3.960 -0.002 0.000 0.315 195 G HA3 -0.356 3.603 3.960 -0.002 0.000 0.315 195 G C -0.002 174.667 174.900 -0.385 0.000 1.258 195 G CA 0.474 44.931 45.100 -1.071 0.000 1.002 195 G HN 1.048 nan 8.290 nan 0.000 0.551 196 S N 1.391 117.027 115.700 -0.107 0.000 2.665 196 S HA 0.470 4.939 4.470 -0.002 0.000 0.230 196 S C 0.630 175.324 174.600 0.158 0.000 1.326 196 S CA 0.773 58.983 58.200 0.016 0.000 1.055 196 S CB -1.289 61.959 63.200 0.080 0.000 1.178 196 S HN 1.000 nan 8.310 nan 0.000 0.489 197 N N 2.715 121.487 118.700 0.120 0.000 2.735 197 N HA -0.217 4.522 4.740 -0.002 0.000 0.248 197 N C 0.679 176.361 175.510 0.286 0.000 1.083 197 N CA 0.661 53.820 53.050 0.182 0.000 0.703 197 N CB -1.276 37.309 38.487 0.162 0.000 1.005 197 N HN 0.914 nan 8.380 nan 0.000 0.550 198 G N -2.762 106.202 108.800 0.272 0.000 2.175 198 G HA2 -0.333 3.625 3.960 -0.002 0.000 0.244 198 G HA3 -0.333 3.625 3.960 -0.002 0.000 0.244 198 G C -0.231 174.770 174.900 0.169 0.000 0.982 198 G CA 0.284 45.542 45.100 0.264 0.000 0.641 198 G HN 0.469 nan 8.290 nan 0.000 0.527 199 Y N -1.324 119.146 120.300 0.283 0.000 2.549 199 Y HA 0.744 5.293 4.550 -0.002 0.000 0.339 199 Y C 0.257 176.320 175.900 0.271 0.000 1.053 199 Y CA -0.685 57.572 58.100 0.262 0.000 1.105 199 Y CB 2.472 41.025 38.460 0.155 0.000 1.258 199 Y HN 0.383 nan 8.280 nan 0.000 0.478 200 V N 2.134 122.278 119.914 0.383 0.000 2.971 200 V HA 0.503 4.622 4.120 -0.002 0.000 0.309 200 V C -1.587 174.607 176.094 0.167 0.000 1.130 200 V CA -1.063 61.299 62.300 0.104 0.000 0.964 200 V CB 2.123 33.809 31.823 -0.228 0.000 1.029 200 V HN 0.727 nan 8.190 nan 0.000 0.427 201 K N 5.984 126.456 120.400 0.120 0.000 2.213 201 K HA 0.631 4.950 4.320 -0.002 0.000 0.270 201 K C -1.092 175.687 176.600 0.298 0.000 1.002 201 K CA -0.335 56.066 56.287 0.190 0.000 0.868 201 K CB 1.703 34.149 32.500 -0.090 0.000 1.093 201 K HN 0.576 nan 8.250 nan 0.000 0.454 202 I N 2.079 122.917 120.570 0.446 0.000 2.474 202 I HA 0.246 4.415 4.170 -0.002 0.000 0.294 202 I C 0.174 176.618 176.117 0.545 0.000 1.005 202 I CA -0.954 60.657 61.300 0.519 0.000 1.113 202 I CB 1.938 40.235 38.000 0.495 0.000 1.289 202 I HN 0.619 nan 8.210 nan 0.000 0.436 203 A N 6.093 129.214 122.820 0.502 0.000 2.566 203 A HA 0.100 4.419 4.320 -0.002 0.000 0.245 203 A C -0.003 177.805 177.584 0.373 0.000 1.056 203 A CA 0.413 52.680 52.037 0.384 0.000 0.757 203 A CB -0.030 19.183 19.000 0.355 0.000 0.979 203 A HN 0.747 nan 8.150 nan 0.000 0.508 204 K N 2.316 122.803 120.400 0.145 0.000 2.203 204 K HA 0.376 4.694 4.320 -0.002 0.000 0.251 204 K C -0.828 175.764 176.600 -0.014 0.000 0.944 204 K CA -0.457 55.794 56.287 -0.059 0.000 0.829 204 K CB 0.746 32.778 32.500 -0.780 0.000 1.125 204 K HN 0.696 nan 8.250 nan 0.000 0.430 205 D N 2.347 122.787 120.400 0.066 0.000 2.723 205 D HA -0.126 4.513 4.640 -0.002 0.000 0.236 205 D C -0.805 175.535 176.300 0.068 0.000 1.138 205 D CA 0.723 54.751 54.000 0.048 0.000 0.676 205 D CB -0.306 40.464 40.800 -0.050 0.000 1.069 205 D HN 0.500 nan 8.370 nan 0.000 0.430 206 K N 0.455 120.941 120.400 0.144 0.000 3.237 206 K HA 0.171 4.490 4.320 -0.002 0.000 0.197 206 K C 0.150 176.872 176.600 0.203 0.000 1.133 206 K CA -0.610 55.756 56.287 0.132 0.000 0.944 206 K CB -0.138 32.441 32.500 0.131 0.000 0.952 206 K HN 0.188 nan 8.250 nan 0.000 0.515 207 N N 1.425 120.222 118.700 0.162 0.000 2.756 207 N HA -0.234 4.505 4.740 -0.002 0.000 0.248 207 N C -0.506 175.123 175.510 0.198 0.000 1.062 207 N CA 0.714 53.862 53.050 0.163 0.000 0.696 207 N CB -1.489 37.086 38.487 0.147 0.000 0.946 207 N HN 0.511 nan 8.380 nan 0.000 0.548 208 N N -0.499 118.332 118.700 0.218 0.000 2.725 208 N HA -0.278 4.461 4.740 -0.002 0.000 0.251 208 N C -0.675 174.960 175.510 0.209 0.000 1.031 208 N CA 0.905 54.079 53.050 0.205 0.000 0.720 208 N CB -1.087 37.477 38.487 0.128 0.000 0.930 208 N HN 0.691 nan 8.380 nan 0.000 0.543 209 H N 0.334 119.505 119.070 0.168 0.000 3.125 209 H HA 0.117 4.672 4.556 -0.002 0.000 0.310 209 H C 1.227 176.589 175.328 0.056 0.000 0.980 209 H CA 1.391 57.503 56.048 0.107 0.000 1.422 209 H CB 0.008 29.874 29.762 0.173 0.000 1.432 209 H HN 0.452 nan 8.280 nan 0.000 0.577 210 c N 2.809 121.164 118.600 -0.409 0.000 4.326 210 c HA -0.173 4.396 4.570 -0.002 0.000 0.284 210 c C 1.700 175.708 174.090 -0.136 0.000 1.419 210 c CA 1.096 57.254 56.329 -0.286 0.000 1.920 210 c CB -2.308 40.044 42.510 -0.264 0.000 1.306 210 c HN 1.427 nan 8.230 nan 0.000 0.786 211 G N -0.226 108.532 108.800 -0.070 0.000 2.179 211 G HA2 -0.348 3.610 3.960 -0.002 0.000 0.257 211 G HA3 -0.348 3.610 3.960 -0.002 0.000 0.257 211 G C 0.599 175.459 174.900 -0.068 0.000 1.010 211 G CA 0.643 45.719 45.100 -0.041 0.000 0.736 211 G HN 1.271 nan 8.290 nan 0.000 0.513 212 I N -0.175 120.345 120.570 -0.082 0.000 2.236 212 I HA -0.048 4.121 4.170 -0.002 0.000 0.249 212 I C 2.413 178.392 176.117 -0.230 0.000 1.102 212 I CA 2.762 63.949 61.300 -0.188 0.000 1.365 212 I CB 0.045 37.886 38.000 -0.265 0.000 1.051 212 I HN 0.498 nan 8.210 nan 0.000 0.420 213 A N -1.149 121.588 122.820 -0.139 0.000 2.379 213 A HA 0.070 4.389 4.320 -0.002 0.000 0.236 213 A C 2.010 179.569 177.584 -0.041 0.000 1.272 213 A CA 0.644 52.618 52.037 -0.106 0.000 0.886 213 A CB -0.828 18.160 19.000 -0.021 0.000 0.962 213 A HN 0.523 nan 8.150 nan 0.000 0.504 214 T N -1.979 112.553 114.554 -0.037 0.000 2.942 214 T HA 0.263 4.611 4.350 -0.002 0.000 0.265 214 T C 0.878 175.574 174.700 -0.005 0.000 1.062 214 T CA 1.552 63.645 62.100 -0.011 0.000 1.139 214 T CB -0.139 68.727 68.868 -0.003 0.000 0.883 214 T HN 0.788 nan 8.240 nan 0.000 0.468 215 A N 0.536 123.348 122.820 -0.014 0.000 3.365 215 A HA 0.800 5.119 4.320 -0.002 0.000 0.258 215 A C 0.189 177.774 177.584 0.002 0.000 0.964 215 A CA -0.197 51.843 52.037 0.005 0.000 0.988 215 A CB -0.037 18.977 19.000 0.024 0.000 1.193 215 A HN 0.673 nan 8.150 nan 0.000 0.508 216 A N 0.959 123.781 122.820 0.002 0.000 2.327 216 A HA 0.832 5.151 4.320 -0.002 0.000 0.283 216 A C 0.545 178.181 177.584 0.087 0.000 1.127 216 A CA 0.438 52.487 52.037 0.021 0.000 0.810 216 A CB 0.314 19.307 19.000 -0.011 0.000 1.066 216 A HN 1.827 nan 8.150 nan 0.000 0.492 217 S N 0.495 116.285 115.700 0.149 0.000 2.643 217 S HA 0.832 5.301 4.470 -0.002 0.000 0.270 217 S C -1.034 173.800 174.600 0.390 0.000 1.166 217 S CA -0.455 57.872 58.200 0.212 0.000 0.815 217 S CB 1.076 64.388 63.200 0.186 0.000 1.139 217 S HN 1.831 nan 8.310 nan 0.000 0.472 218 Y N -2.005 118.419 120.300 0.207 0.000 2.552 218 Y HA 0.834 5.382 4.550 -0.002 0.000 0.337 218 Y C -3.393 172.269 175.900 -0.398 0.000 1.094 218 Y CA -2.351 55.716 58.100 -0.055 0.000 1.028 218 Y CB 1.016 39.449 38.460 -0.044 0.000 1.321 218 Y HN 0.603 nan 8.280 nan 0.000 0.456 219 P HA 0.157 nan 4.420 nan 0.000 0.277 219 P C -1.061 176.159 177.300 -0.133 0.000 1.240 219 P CA -0.250 62.436 63.100 -0.689 0.000 0.798 219 P CB 1.078 32.195 31.700 -0.971 0.000 0.979 220 N N 1.387 120.033 118.700 -0.089 0.000 2.439 220 N HA 0.248 4.986 4.740 -0.002 0.000 0.249 220 N C 0.190 175.684 175.510 -0.028 0.000 1.003 220 N CA -0.302 52.739 53.050 -0.016 0.000 0.942 220 N CB 0.846 39.310 38.487 -0.039 0.000 1.115 220 N HN 0.235 nan 8.380 nan 0.000 0.505 221 V N 0.000 119.904 119.914 -0.016 0.000 2.409 221 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 221 V CA 0.000 62.288 62.300 -0.020 0.000 1.235 221 V CB 0.000 31.809 31.823 -0.024 0.000 1.184 221 V HN 0.000 nan 8.190 nan 0.000 0.556