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 3i6a_1_F DATA FIRST_RESID 4 DATA SEQUENCE KPKLHYFNGR GRMESTRWLL AAAGVEFEEK FIKSAEDLDK LRNDGYLMFQ DATA SEQUENCE QVPMVEIDGM KLVQTRAILN YIASKYNLYG KDIKERALID MYIEGIADLG DATA SEQUENCE EMIIMLPFCP PEEKDAKLAL IKEKIKNRYF PAFEKVLKSH GQDYLVGNKL DATA SEQUENCE SRADIHLVEL LYYVEELDSS LISSFPLLKA LKTRISNLPT VKKFLQPGSP DATA SEQUENCE RKPPPDEIYV RTVYNIF 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.640 176.600 0.067 0.000 0.988 4 K CA 0.000 56.321 56.287 0.057 0.000 0.838 4 K CB 0.000 32.521 32.500 0.035 0.000 1.064 5 P HA -0.030 nan 4.420 nan 0.000 0.265 5 P C -1.125 176.206 177.300 0.051 0.000 1.187 5 P CA -0.071 63.074 63.100 0.075 0.000 0.766 5 P CB 0.524 32.278 31.700 0.091 0.000 0.820 6 K N 2.769 123.166 120.400 -0.004 0.000 2.339 6 K HA 0.348 4.667 4.320 -0.001 0.000 0.264 6 K C -1.241 175.269 176.600 -0.150 0.000 0.986 6 K CA -0.715 55.517 56.287 -0.091 0.000 0.866 6 K CB 0.401 32.831 32.500 -0.117 0.000 1.103 6 K HN 0.242 nan 8.250 nan 0.000 0.441 7 L N 5.446 126.553 121.223 -0.193 0.000 2.255 7 L HA 0.242 4.582 4.340 -0.001 0.000 0.289 7 L C -0.075 176.683 176.870 -0.187 0.000 1.046 7 L CA -0.203 54.549 54.840 -0.147 0.000 0.816 7 L CB 0.772 42.721 42.059 -0.184 0.000 1.197 7 L HN 0.493 nan 8.230 nan 0.000 0.427 8 H N 4.518 123.586 119.070 -0.003 0.000 2.705 8 H HA 0.359 4.914 4.556 -0.001 0.000 0.291 8 H C -1.068 174.314 175.328 0.090 0.000 1.085 8 H CA -0.069 55.989 56.048 0.017 0.000 1.357 8 H CB 1.050 30.818 29.762 0.010 0.000 1.419 8 H HN 0.496 nan 8.280 nan 0.000 0.462 9 Y N 1.910 122.201 120.300 -0.016 0.000 2.764 9 Y HA 0.198 4.747 4.550 -0.001 0.000 0.331 9 Y C -1.083 174.777 175.900 -0.065 0.000 1.280 9 Y CA -1.441 56.575 58.100 -0.139 0.000 1.065 9 Y CB 0.983 39.465 38.460 0.037 0.000 1.319 9 Y HN 0.322 nan 8.280 nan 0.000 0.453 10 F N 1.165 120.987 119.950 -0.214 0.000 2.440 10 F HA 0.170 4.697 4.527 -0.000 0.000 0.323 10 F C 0.946 176.943 175.800 0.328 0.000 1.192 10 F CA -0.278 57.742 58.000 0.032 0.000 1.252 10 F CB 0.236 39.170 39.000 -0.111 0.000 1.214 10 F HN 0.374 nan 8.300 nan 0.000 0.578 11 N N 1.016 119.896 118.700 0.299 0.000 2.739 11 N HA 0.392 5.132 4.740 -0.001 0.000 0.266 11 N C -0.375 175.140 175.510 0.009 0.000 1.168 11 N CA 0.194 53.116 53.050 -0.212 0.000 1.055 11 N CB -0.386 37.699 38.487 -0.670 0.000 1.393 11 N HN 0.823 nan 8.380 nan 0.000 0.514 12 G N 1.122 109.992 108.800 0.116 0.000 2.349 12 G HA2 0.124 4.083 3.960 -0.001 0.000 0.294 12 G HA3 0.124 4.083 3.960 -0.001 0.000 0.294 12 G C 0.296 175.275 174.900 0.131 0.000 1.380 12 G CA -0.703 44.275 45.100 -0.204 0.000 0.811 12 G HN 0.299 nan 8.290 nan 0.000 0.519 13 R N -0.284 120.223 120.500 0.012 0.000 2.127 13 R HA 0.210 4.550 4.340 -0.001 0.000 0.219 13 R C 2.231 178.662 176.300 0.219 0.000 1.133 13 R CA 1.943 58.121 56.100 0.131 0.000 0.890 13 R CB -1.012 29.340 30.300 0.087 0.000 0.804 13 R HN 1.541 nan 8.270 nan 0.000 0.443 14 G N 0.503 109.483 108.800 0.301 0.000 2.627 14 G HA2 -0.400 3.560 3.960 -0.001 0.000 0.312 14 G HA3 -0.400 3.560 3.960 -0.001 0.000 0.312 14 G C 0.463 175.419 174.900 0.093 0.000 1.299 14 G CA 0.895 46.220 45.100 0.375 0.000 0.989 14 G HN 0.468 nan 8.290 nan 0.000 0.547 15 R N -0.529 119.965 120.500 -0.009 0.000 2.313 15 R HA 0.225 4.564 4.340 -0.001 0.000 0.199 15 R C 2.183 178.268 176.300 -0.358 0.000 0.958 15 R CA 1.017 57.031 56.100 -0.144 0.000 1.047 15 R CB -0.040 30.262 30.300 0.003 0.000 0.955 15 R HN 0.392 nan 8.270 nan 0.000 0.481 16 M N -0.175 119.059 119.600 -0.609 0.000 2.337 16 M HA 0.096 4.575 4.480 -0.001 0.000 0.256 16 M C 1.443 177.644 176.300 -0.165 0.000 1.075 16 M CA 0.973 55.997 55.300 -0.461 0.000 1.024 16 M CB 0.639 32.840 32.600 -0.665 0.000 1.429 16 M HN -0.206 nan 8.290 nan 0.000 0.497 17 E N -0.290 119.876 120.200 -0.056 0.000 2.152 17 E HA -0.092 4.258 4.350 -0.001 0.000 0.192 17 E C 1.801 178.522 176.600 0.202 0.000 0.983 17 E CA 1.651 58.133 56.400 0.136 0.000 0.818 17 E CB -0.039 29.779 29.700 0.196 0.000 0.758 17 E HN 0.608 nan 8.360 nan 0.000 0.467 18 S N -1.361 114.377 115.700 0.064 0.000 2.402 18 S HA -0.116 4.353 4.470 -0.001 0.000 0.229 18 S C 2.051 176.710 174.600 0.098 0.000 1.021 18 S CA 1.342 59.585 58.200 0.071 0.000 0.974 18 S CB -0.631 62.518 63.200 -0.084 0.000 0.800 18 S HN 0.186 nan 8.310 nan 0.000 0.484 19 T N 2.563 117.115 114.554 -0.004 0.000 2.777 19 T HA -0.018 4.332 4.350 -0.001 0.000 0.266 19 T C 1.981 176.597 174.700 -0.140 0.000 1.040 19 T CA 1.369 63.431 62.100 -0.063 0.000 1.141 19 T CB -0.243 68.549 68.868 -0.125 0.000 0.868 19 T HN 0.471 nan 8.240 nan 0.000 0.444 20 R N -0.134 120.276 120.500 -0.150 0.000 2.080 20 R HA -0.127 4.213 4.340 -0.001 0.000 0.236 20 R C 2.306 178.420 176.300 -0.309 0.000 1.137 20 R CA 1.767 57.734 56.100 -0.222 0.000 0.943 20 R CB -0.502 29.858 30.300 0.100 0.000 0.846 20 R HN 0.400 nan 8.270 nan 0.000 0.431 21 W N 0.804 121.895 121.300 -0.349 0.000 2.325 21 W HA -0.185 4.474 4.660 -0.001 0.000 0.299 21 W C 2.104 178.393 176.519 -0.385 0.000 1.215 21 W CA 0.950 57.991 57.345 -0.507 0.000 1.244 21 W CB -0.429 28.963 29.460 -0.113 0.000 1.140 21 W HN 0.109 nan 8.180 nan 0.000 0.523 22 L N -0.471 120.762 121.223 0.016 0.000 2.068 22 L HA -0.050 4.290 4.340 -0.001 0.000 0.204 22 L C 2.109 178.918 176.870 -0.101 0.000 1.076 22 L CA 1.772 56.598 54.840 -0.024 0.000 0.753 22 L CB -1.020 41.066 42.059 0.045 0.000 0.910 22 L HN -0.057 nan 8.230 nan 0.000 0.439 23 L N -0.681 120.472 121.223 -0.117 0.000 2.056 23 L HA -0.160 4.180 4.340 -0.001 0.000 0.207 23 L C 2.673 179.470 176.870 -0.122 0.000 1.078 23 L CA 1.164 55.941 54.840 -0.105 0.000 0.749 23 L CB -0.921 41.115 42.059 -0.037 0.000 0.901 23 L HN 0.346 nan 8.230 nan 0.000 0.433 24 A N 0.131 122.844 122.820 -0.178 0.000 1.883 24 A HA -0.229 4.090 4.320 -0.001 0.000 0.217 24 A C 2.534 179.973 177.584 -0.242 0.000 1.186 24 A CA 1.936 53.806 52.037 -0.278 0.000 0.624 24 A CB -0.818 17.705 19.000 -0.795 0.000 0.822 24 A HN 0.410 nan 8.150 nan 0.000 0.444 25 A N -0.265 122.415 122.820 -0.235 0.000 1.902 25 A HA 0.173 4.492 4.320 -0.001 0.000 0.217 25 A C 2.348 179.856 177.584 -0.126 0.000 1.181 25 A CA 1.936 53.897 52.037 -0.125 0.000 0.623 25 A CB -0.915 18.051 19.000 -0.056 0.000 0.818 25 A HN 1.184 nan 8.150 nan 0.000 0.443 26 A N -1.639 121.073 122.820 -0.180 0.000 2.239 26 A HA 0.374 4.694 4.320 -0.001 0.000 0.209 26 A C 1.805 179.207 177.584 -0.304 0.000 1.171 26 A CA 1.273 53.153 52.037 -0.262 0.000 0.768 26 A CB -1.157 17.571 19.000 -0.452 0.000 0.790 26 A HN 1.964 nan 8.150 nan 0.000 0.478 27 G N -1.734 106.938 108.800 -0.214 0.000 2.143 27 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.248 27 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.248 27 G C 0.065 174.853 174.900 -0.186 0.000 0.991 27 G CA 0.198 45.197 45.100 -0.169 0.000 0.689 27 G HN 0.811 nan 8.290 nan 0.000 0.522 28 V N 1.067 120.849 119.914 -0.220 0.000 2.383 28 V HA 0.337 4.457 4.120 -0.001 0.000 0.275 28 V C 0.729 176.806 176.094 -0.028 0.000 1.036 28 V CA -0.678 61.529 62.300 -0.154 0.000 0.889 28 V CB 1.484 33.176 31.823 -0.219 0.000 0.985 28 V HN 0.410 nan 8.190 nan 0.000 0.459 29 E N 4.654 124.822 120.200 -0.054 0.000 2.373 29 E HA 0.441 4.790 4.350 -0.001 0.000 0.267 29 E C -0.859 175.737 176.600 -0.006 0.000 1.032 29 E CA 0.044 56.372 56.400 -0.120 0.000 0.889 29 E CB 0.942 30.576 29.700 -0.109 0.000 0.984 29 E HN 0.591 nan 8.360 nan 0.000 0.425 30 F N -0.861 119.062 119.950 -0.045 0.000 2.664 30 F HA 0.553 5.080 4.527 -0.001 0.000 0.317 30 F C -0.588 175.176 175.800 -0.061 0.000 1.108 30 F CA -1.221 56.751 58.000 -0.047 0.000 0.957 30 F CB 1.086 40.059 39.000 -0.045 0.000 1.365 30 F HN 0.184 nan 8.300 nan 0.000 0.475 31 E N 0.331 120.661 120.200 0.217 0.000 2.244 31 E HA 0.435 4.785 4.350 -0.001 0.000 0.266 31 E C -1.462 175.158 176.600 0.034 0.000 0.914 31 E CA -1.056 55.378 56.400 0.056 0.000 0.794 31 E CB 2.664 32.341 29.700 -0.038 0.000 1.210 31 E HN 0.637 nan 8.360 nan 0.000 0.414 32 E N 1.551 121.661 120.200 -0.150 0.000 2.187 32 E HA 0.269 4.618 4.350 -0.001 0.000 0.268 32 E C -0.890 175.347 176.600 -0.605 0.000 0.896 32 E CA -0.697 55.460 56.400 -0.405 0.000 0.766 32 E CB 2.361 31.695 29.700 -0.610 0.000 1.142 32 E HN 0.172 nan 8.360 nan 0.000 0.408 33 K N 3.699 123.772 120.400 -0.544 0.000 2.334 33 K HA 0.263 4.582 4.320 -0.001 0.000 0.265 33 K C -1.241 175.209 176.600 -0.249 0.000 1.039 33 K CA -0.513 55.536 56.287 -0.396 0.000 0.920 33 K CB 0.380 32.690 32.500 -0.317 0.000 1.160 33 K HN 0.245 nan 8.250 nan 0.000 0.451 34 F N 4.460 124.431 119.950 0.035 0.000 2.443 34 F HA 0.274 4.801 4.527 -0.000 0.000 0.353 34 F C 0.615 176.443 175.800 0.046 0.000 1.101 34 F CA -0.646 57.390 58.000 0.060 0.000 1.226 34 F CB 0.492 39.547 39.000 0.091 0.000 1.140 34 F HN 0.318 nan 8.300 nan 0.000 0.557 35 I N 5.067 125.766 120.570 0.214 0.000 2.337 35 I HA 0.153 4.322 4.170 -0.001 0.000 0.291 35 I C 1.002 177.236 176.117 0.195 0.000 1.046 35 I CA -0.059 61.310 61.300 0.116 0.000 1.324 35 I CB 0.713 38.669 38.000 -0.074 0.000 1.409 35 I HN 0.542 nan 8.210 nan 0.000 0.494 36 K N 3.775 124.260 120.400 0.142 0.000 2.367 36 K HA 0.205 4.525 4.320 -0.001 0.000 0.195 36 K C 0.368 176.999 176.600 0.051 0.000 1.060 36 K CA 0.262 56.615 56.287 0.110 0.000 1.022 36 K CB 0.658 33.218 32.500 0.100 0.000 0.894 36 K HN 0.730 nan 8.250 nan 0.000 0.540 37 S N -1.635 114.083 115.700 0.030 0.000 2.685 37 S HA 0.581 5.051 4.470 -0.001 0.000 0.282 37 S C 0.872 175.445 174.600 -0.045 0.000 1.159 37 S CA -0.295 57.898 58.200 -0.013 0.000 0.833 37 S CB 1.604 64.803 63.200 -0.001 0.000 1.151 37 S HN -0.041 nan 8.310 nan 0.000 0.485 38 A N 0.513 123.295 122.820 -0.064 0.000 1.972 38 A HA -0.027 4.292 4.320 -0.001 0.000 0.219 38 A C 1.777 179.335 177.584 -0.043 0.000 1.169 38 A CA 1.949 53.941 52.037 -0.074 0.000 0.635 38 A CB -1.140 17.830 19.000 -0.051 0.000 0.810 38 A HN 0.813 nan 8.150 nan 0.000 0.446 39 E N 0.584 120.770 120.200 -0.024 0.000 2.072 39 E HA -0.106 4.244 4.350 -0.001 0.000 0.191 39 E C 1.552 178.144 176.600 -0.013 0.000 0.985 39 E CA 1.180 57.571 56.400 -0.015 0.000 0.801 39 E CB -0.318 29.378 29.700 -0.006 0.000 0.750 39 E HN 0.550 nan 8.360 nan 0.000 0.452 40 D N 0.060 120.457 120.400 -0.004 0.000 2.104 40 D HA -0.156 4.484 4.640 -0.001 0.000 0.194 40 D C 1.911 178.204 176.300 -0.011 0.000 0.994 40 D CA 0.737 54.742 54.000 0.007 0.000 0.830 40 D CB -0.257 40.562 40.800 0.031 0.000 0.959 40 D HN 0.089 nan 8.370 nan 0.000 0.452 41 L N 1.263 122.467 121.223 -0.031 0.000 2.046 41 L HA -0.137 4.203 4.340 -0.001 0.000 0.208 41 L C 1.383 178.234 176.870 -0.032 0.000 1.077 41 L CA 1.833 56.647 54.840 -0.044 0.000 0.747 41 L CB -0.541 41.465 42.059 -0.089 0.000 0.896 41 L HN -0.139 nan 8.230 nan 0.000 0.432 42 D N -0.685 119.697 120.400 -0.030 0.000 2.178 42 D HA -0.178 4.461 4.640 -0.001 0.000 0.202 42 D C 2.115 178.387 176.300 -0.046 0.000 0.974 42 D CA 0.853 54.837 54.000 -0.027 0.000 0.841 42 D CB 0.032 40.820 40.800 -0.020 0.000 0.953 42 D HN 0.180 nan 8.370 nan 0.000 0.478 43 K N 0.845 121.216 120.400 -0.048 0.000 2.026 43 K HA -0.022 4.298 4.320 -0.001 0.000 0.208 43 K C 2.177 178.705 176.600 -0.120 0.000 1.048 43 K CA 0.607 56.851 56.287 -0.071 0.000 0.929 43 K CB -0.548 31.925 32.500 -0.044 0.000 0.713 43 K HN 0.081 nan 8.250 nan 0.000 0.439 44 L N 0.163 121.330 121.223 -0.093 0.000 2.012 44 L HA -0.254 4.086 4.340 -0.001 0.000 0.210 44 L C 2.515 179.291 176.870 -0.156 0.000 1.073 44 L CA 1.627 56.393 54.840 -0.123 0.000 0.748 44 L CB -0.299 41.719 42.059 -0.069 0.000 0.891 44 L HN 0.221 nan 8.230 nan 0.000 0.431 45 R N -0.330 120.114 120.500 -0.093 0.000 2.080 45 R HA -0.178 4.161 4.340 -0.001 0.000 0.236 45 R C 2.051 178.283 176.300 -0.114 0.000 1.137 45 R CA 1.853 57.909 56.100 -0.074 0.000 0.943 45 R CB -0.496 29.787 30.300 -0.027 0.000 0.846 45 R HN 0.385 nan 8.270 nan 0.000 0.431 46 N N 0.773 119.402 118.700 -0.118 0.000 2.149 46 N HA -0.146 4.593 4.740 -0.001 0.000 0.188 46 N C 0.949 176.337 175.510 -0.203 0.000 1.019 46 N CA 1.344 54.319 53.050 -0.125 0.000 0.857 46 N CB -0.355 38.072 38.487 -0.100 0.000 0.997 46 N HN 0.173 nan 8.380 nan 0.000 0.426 47 D N -0.677 119.517 120.400 -0.342 0.000 2.371 47 D HA 0.085 4.724 4.640 -0.001 0.000 0.221 47 D C 1.138 177.047 176.300 -0.653 0.000 0.986 47 D CA 0.811 54.441 54.000 -0.616 0.000 0.899 47 D CB -0.367 39.819 40.800 -1.024 0.000 0.902 47 D HN 0.377 nan 8.370 nan 0.000 0.530 48 G N 0.152 108.755 108.800 -0.327 0.000 2.136 48 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.242 48 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.242 48 G C 0.543 175.488 174.900 0.075 0.000 0.989 48 G CA -0.002 45.036 45.100 -0.103 0.000 0.682 48 G HN 0.280 nan 8.290 nan 0.000 0.522 49 Y N -0.313 119.927 120.300 -0.100 0.000 2.482 49 Y HA 0.435 4.985 4.550 -0.000 0.000 0.270 49 Y C 1.559 177.379 175.900 -0.133 0.000 1.152 49 Y CA -0.478 57.546 58.100 -0.128 0.000 1.292 49 Y CB 0.280 38.635 38.460 -0.176 0.000 1.070 49 Y HN 0.305 nan 8.280 nan 0.000 0.528 50 L N 0.245 121.486 121.223 0.030 0.000 2.318 50 L HA 0.291 4.630 4.340 -0.001 0.000 0.277 50 L C 1.315 178.137 176.870 -0.079 0.000 1.008 50 L CA -0.158 54.673 54.840 -0.014 0.000 0.846 50 L CB 1.618 43.685 42.059 0.014 0.000 1.220 50 L HN 0.051 nan 8.230 nan 0.000 0.423 51 M N 2.284 121.767 119.600 -0.195 0.000 2.117 51 M HA -0.099 4.381 4.480 -0.001 0.000 0.262 51 M C 0.514 176.502 176.300 -0.520 0.000 1.065 51 M CA 2.253 57.290 55.300 -0.437 0.000 1.114 51 M CB 0.190 32.373 32.600 -0.695 0.000 1.361 51 M HN 0.483 nan 8.290 nan 0.000 0.408 52 F N 0.691 120.654 119.950 0.021 0.000 2.684 52 F HA 0.247 4.774 4.527 -0.001 0.000 0.298 52 F C 0.435 176.254 175.800 0.032 0.000 1.120 52 F CA -0.437 57.577 58.000 0.023 0.000 1.332 52 F CB 0.001 39.013 39.000 0.020 0.000 0.986 52 F HN 0.205 nan 8.300 nan 0.000 0.524 53 Q N -0.411 119.463 119.800 0.124 0.000 2.481 53 Q HA -0.242 4.097 4.340 -0.001 0.000 0.258 53 Q C -0.420 175.667 176.000 0.146 0.000 0.961 53 Q CA 0.771 56.639 55.803 0.107 0.000 1.121 53 Q CB -2.283 26.518 28.738 0.104 0.000 1.503 53 Q HN 0.570 nan 8.270 nan 0.000 0.544 54 Q N -0.492 119.406 119.800 0.164 0.000 2.433 54 Q HA 0.762 5.101 4.340 -0.001 0.000 0.279 54 Q C -0.085 176.013 176.000 0.163 0.000 1.105 54 Q CA -0.686 55.229 55.803 0.187 0.000 0.815 54 Q CB 2.741 31.591 28.738 0.186 0.000 1.403 54 Q HN 0.141 nan 8.270 nan 0.000 0.435 55 V N -1.865 118.161 119.914 0.187 0.000 2.850 55 V HA 0.696 4.816 4.120 -0.001 0.000 0.315 55 V C -2.582 173.683 176.094 0.285 0.000 1.064 55 V CA -2.468 59.942 62.300 0.183 0.000 0.979 55 V CB 0.873 32.736 31.823 0.068 0.000 1.039 55 V HN 0.595 nan 8.190 nan 0.000 0.452 56 P HA 0.355 nan 4.420 nan 0.000 0.272 56 P C -0.693 176.682 177.300 0.125 0.000 1.223 56 P CA -0.215 62.998 63.100 0.189 0.000 0.784 56 P CB 0.403 32.120 31.700 0.028 0.000 0.923 57 M N 2.213 121.888 119.600 0.124 0.000 2.324 57 M HA 0.351 4.831 4.480 -0.001 0.000 0.288 57 M C -2.077 174.302 176.300 0.131 0.000 1.097 57 M CA -0.821 54.530 55.300 0.084 0.000 0.928 57 M CB 2.206 34.821 32.600 0.025 0.000 1.648 57 M HN 0.009 nan 8.290 nan 0.000 0.460 58 V N 4.289 124.244 119.914 0.068 0.000 2.540 58 V HA 0.433 4.553 4.120 -0.001 0.000 0.302 58 V C -0.386 175.721 176.094 0.023 0.000 1.035 58 V CA -0.765 61.570 62.300 0.059 0.000 0.873 58 V CB 2.105 33.929 31.823 0.001 0.000 0.992 58 V HN 0.785 nan 8.190 nan 0.000 0.428 59 E N 4.742 124.970 120.200 0.047 0.000 2.229 59 E HA 0.663 5.012 4.350 -0.001 0.000 0.283 59 E C -0.777 175.809 176.600 -0.024 0.000 1.030 59 E CA -0.270 56.116 56.400 -0.023 0.000 0.836 59 E CB 2.280 31.973 29.700 -0.011 0.000 1.068 59 E HN 0.576 nan 8.360 nan 0.000 0.401 60 I N 2.304 122.837 120.570 -0.060 0.000 2.715 60 I HA 0.050 4.219 4.170 -0.001 0.000 0.288 60 I C -1.351 174.724 176.117 -0.070 0.000 1.371 60 I CA -0.420 60.864 61.300 -0.026 0.000 1.056 60 I CB 1.507 39.516 38.000 0.015 0.000 1.339 60 I HN 0.387 nan 8.210 nan 0.000 0.425 61 D N 5.883 126.283 120.400 0.001 0.000 2.702 61 D HA -0.196 4.443 4.640 -0.001 0.000 0.233 61 D C 0.979 177.245 176.300 -0.057 0.000 1.164 61 D CA 1.932 55.934 54.000 0.004 0.000 0.638 61 D CB -1.121 39.731 40.800 0.088 0.000 1.041 61 D HN 1.308 nan 8.370 nan 0.000 0.422 62 G N -1.754 107.004 108.800 -0.070 0.000 2.175 62 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.244 62 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.244 62 G C 0.316 175.147 174.900 -0.116 0.000 0.982 62 G CA 0.461 45.513 45.100 -0.080 0.000 0.641 62 G HN 0.438 nan 8.290 nan 0.000 0.527 63 M N -0.179 119.329 119.600 -0.153 0.000 2.644 63 M HA 0.532 5.011 4.480 -0.001 0.000 0.316 63 M C -0.039 176.159 176.300 -0.169 0.000 1.200 63 M CA -0.581 54.614 55.300 -0.175 0.000 0.944 63 M CB 1.898 34.352 32.600 -0.243 0.000 1.691 63 M HN -0.053 nan 8.290 nan 0.000 0.471 64 K N 3.028 123.328 120.400 -0.166 0.000 2.419 64 K HA 0.497 4.816 4.320 -0.001 0.000 0.244 64 K C -1.387 175.143 176.600 -0.116 0.000 1.045 64 K CA -0.215 55.977 56.287 -0.159 0.000 1.004 64 K CB 0.679 33.046 32.500 -0.221 0.000 1.376 64 K HN 0.586 nan 8.250 nan 0.000 0.460 65 L N 3.892 125.057 121.223 -0.097 0.000 2.276 65 L HA 0.323 4.663 4.340 -0.001 0.000 0.286 65 L C 0.441 177.299 176.870 -0.020 0.000 1.061 65 L CA -0.873 53.925 54.840 -0.070 0.000 0.807 65 L CB 1.054 43.065 42.059 -0.081 0.000 1.177 65 L HN 0.287 nan 8.230 nan 0.000 0.429 66 V N 0.919 120.836 119.914 0.004 0.000 3.193 66 V HA 0.605 4.725 4.120 -0.001 0.000 0.320 66 V C -0.639 175.513 176.094 0.097 0.000 1.112 66 V CA -0.700 61.637 62.300 0.061 0.000 1.026 66 V CB 1.687 33.558 31.823 0.080 0.000 1.128 66 V HN 0.855 nan 8.190 nan 0.000 0.452 67 Q N 0.184 120.056 119.800 0.119 0.000 2.804 67 Q HA -0.131 4.209 4.340 -0.001 0.000 0.164 67 Q C 0.822 176.855 176.000 0.056 0.000 1.455 67 Q CA 0.800 56.664 55.803 0.102 0.000 0.430 67 Q CB -1.477 27.337 28.738 0.128 0.000 0.615 67 Q HN 1.162 nan 8.270 nan 0.000 0.320 68 T N 2.078 116.650 114.554 0.030 0.000 2.653 68 T HA -0.238 4.111 4.350 -0.001 0.000 0.268 68 T C 1.688 176.385 174.700 -0.005 0.000 1.035 68 T CA 2.075 64.171 62.100 -0.007 0.000 1.154 68 T CB 0.010 68.857 68.868 -0.035 0.000 0.862 68 T HN 0.413 nan 8.240 nan 0.000 0.441 69 R N 0.519 121.021 120.500 0.004 0.000 2.148 69 R HA 0.177 4.516 4.340 -0.001 0.000 0.223 69 R C 2.787 179.121 176.300 0.057 0.000 1.088 69 R CA 0.908 57.016 56.100 0.014 0.000 0.985 69 R CB -0.313 29.997 30.300 0.016 0.000 0.880 69 R HN 0.358 nan 8.270 nan 0.000 0.451 70 A N 1.424 124.286 122.820 0.069 0.000 1.873 70 A HA -0.134 4.186 4.320 -0.001 0.000 0.215 70 A C 2.104 179.751 177.584 0.105 0.000 1.186 70 A CA 1.109 53.202 52.037 0.092 0.000 0.616 70 A CB -0.427 18.621 19.000 0.081 0.000 0.823 70 A HN 0.138 nan 8.150 nan 0.000 0.442 71 I N -0.190 120.424 120.570 0.072 0.000 2.118 71 I HA -0.314 3.856 4.170 -0.001 0.000 0.241 71 I C 2.473 178.657 176.117 0.112 0.000 1.070 71 I CA 1.484 62.831 61.300 0.077 0.000 1.327 71 I CB -0.395 37.623 38.000 0.030 0.000 1.034 71 I HN 0.302 nan 8.210 nan 0.000 0.405 72 L N 0.242 121.505 121.223 0.067 0.000 2.017 72 L HA -0.231 4.109 4.340 -0.001 0.000 0.208 72 L C 2.332 179.244 176.870 0.069 0.000 1.073 72 L CA 1.337 56.212 54.840 0.059 0.000 0.745 72 L CB -0.794 41.268 42.059 0.005 0.000 0.894 72 L HN 0.330 nan 8.230 nan 0.000 0.432 73 N N -0.644 118.116 118.700 0.100 0.000 2.120 73 N HA -0.235 4.505 4.740 -0.001 0.000 0.188 73 N C 1.674 177.314 175.510 0.217 0.000 1.024 73 N CA 1.226 54.383 53.050 0.179 0.000 0.852 73 N CB -0.487 38.168 38.487 0.280 0.000 1.003 73 N HN 0.318 nan 8.380 nan 0.000 0.424 74 Y N 1.586 121.940 120.300 0.090 0.000 2.114 74 Y HA -0.085 4.464 4.550 -0.001 0.000 0.284 74 Y C 2.168 178.098 175.900 0.051 0.000 1.143 74 Y CA 1.428 59.565 58.100 0.061 0.000 1.135 74 Y CB -0.461 38.019 38.460 0.033 0.000 0.980 74 Y HN -0.039 nan 8.280 nan 0.000 0.499 75 I N 0.200 120.849 120.570 0.131 0.000 2.151 75 I HA -0.392 3.778 4.170 -0.001 0.000 0.243 75 I C 2.674 178.831 176.117 0.067 0.000 1.080 75 I CA 1.413 62.782 61.300 0.115 0.000 1.339 75 I CB -0.878 37.237 38.000 0.191 0.000 1.039 75 I HN 0.367 nan 8.210 nan 0.000 0.409 76 A N -0.242 122.596 122.820 0.030 0.000 1.902 76 A HA -0.248 4.072 4.320 -0.001 0.000 0.217 76 A C 2.505 180.118 177.584 0.048 0.000 1.181 76 A CA 2.298 54.328 52.037 -0.010 0.000 0.623 76 A CB -0.816 18.050 19.000 -0.224 0.000 0.818 76 A HN 0.422 nan 8.150 nan 0.000 0.443 77 S N -0.513 115.235 115.700 0.079 0.000 2.355 77 S HA -0.203 4.267 4.470 -0.001 0.000 0.222 77 S C 2.134 176.626 174.600 -0.179 0.000 1.031 77 S CA 1.887 60.104 58.200 0.027 0.000 0.993 77 S CB -0.338 62.869 63.200 0.012 0.000 0.859 77 S HN 0.598 nan 8.310 nan 0.000 0.453 78 K N -0.832 119.321 120.400 -0.412 0.000 2.103 78 K HA -0.126 4.194 4.320 -0.001 0.000 0.207 78 K C 0.504 176.742 176.600 -0.603 0.000 1.048 78 K CA 1.572 57.475 56.287 -0.640 0.000 0.930 78 K CB -0.201 31.696 32.500 -1.005 0.000 0.716 78 K HN 0.537 nan 8.250 nan 0.000 0.444 79 Y N 0.935 121.172 120.300 -0.104 0.000 2.708 79 Y HA 0.269 4.818 4.550 -0.002 0.000 0.287 79 Y C -0.299 175.568 175.900 -0.055 0.000 1.145 79 Y CA -0.643 57.416 58.100 -0.068 0.000 1.249 79 Y CB 0.069 38.494 38.460 -0.058 0.000 1.152 79 Y HN 0.097 nan 8.280 nan 0.000 0.532 80 N N 0.829 119.545 118.700 0.027 0.000 2.740 80 N HA -0.212 4.527 4.740 -0.001 0.000 0.248 80 N C -0.280 175.248 175.510 0.031 0.000 1.062 80 N CA 0.744 53.806 53.050 0.022 0.000 0.704 80 N CB -1.285 37.205 38.487 0.005 0.000 0.968 80 N HN 0.469 nan 8.380 nan 0.000 0.547 81 L N -0.550 120.699 121.223 0.043 0.000 3.062 81 L HA 0.176 4.516 4.340 -0.001 0.000 0.255 81 L C 0.422 177.303 176.870 0.019 0.000 1.274 81 L CA -0.100 54.741 54.840 0.001 0.000 1.047 81 L CB 0.025 42.063 42.059 -0.035 0.000 1.402 81 L HN 0.109 nan 8.230 nan 0.000 0.550 82 Y N 0.821 121.100 120.300 -0.035 0.000 2.716 82 Y HA 0.494 5.043 4.550 -0.001 0.000 0.260 82 Y C 1.006 176.884 175.900 -0.036 0.000 1.141 82 Y CA -0.575 57.507 58.100 -0.029 0.000 1.168 82 Y CB 0.327 38.770 38.460 -0.029 0.000 1.189 82 Y HN 0.218 nan 8.280 nan 0.000 0.549 83 G N 1.529 110.408 108.800 0.132 0.000 2.828 83 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.463 83 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.463 83 G C 0.676 175.584 174.900 0.014 0.000 1.394 83 G CA -0.008 45.125 45.100 0.056 0.000 0.862 83 G HN 0.440 nan 8.290 nan 0.000 0.540 84 K N -0.524 119.870 120.400 -0.011 0.000 2.367 84 K HA 0.394 4.714 4.320 -0.001 0.000 0.195 84 K C 0.472 177.050 176.600 -0.037 0.000 1.060 84 K CA 1.223 57.495 56.287 -0.025 0.000 1.022 84 K CB 0.457 32.943 32.500 -0.024 0.000 0.894 84 K HN 0.851 nan 8.250 nan 0.000 0.540 85 D N -0.819 119.556 120.400 -0.042 0.000 2.825 85 D HA 0.068 4.707 4.640 -0.001 0.000 0.327 85 D C 0.587 176.846 176.300 -0.069 0.000 1.277 85 D CA -0.842 53.126 54.000 -0.052 0.000 0.950 85 D CB 0.285 41.063 40.800 -0.037 0.000 1.438 85 D HN -0.076 nan 8.370 nan 0.000 0.526 86 I N -0.216 120.314 120.570 -0.066 0.000 2.315 86 I HA -0.145 4.024 4.170 -0.001 0.000 0.248 86 I C 1.574 177.657 176.117 -0.057 0.000 1.117 86 I CA 1.067 62.322 61.300 -0.075 0.000 1.404 86 I CB 0.001 37.965 38.000 -0.061 0.000 1.071 86 I HN 0.303 nan 8.210 nan 0.000 0.419 87 K N 0.385 120.762 120.400 -0.039 0.000 2.155 87 K HA -0.115 4.205 4.320 -0.001 0.000 0.203 87 K C 1.888 178.468 176.600 -0.033 0.000 1.052 87 K CA 1.135 57.405 56.287 -0.029 0.000 0.948 87 K CB -0.026 32.464 32.500 -0.016 0.000 0.728 87 K HN 0.452 nan 8.250 nan 0.000 0.448 88 E N 0.626 120.807 120.200 -0.031 0.000 2.106 88 E HA -0.133 4.217 4.350 -0.001 0.000 0.192 88 E C 1.999 178.587 176.600 -0.021 0.000 0.984 88 E CA 0.778 57.163 56.400 -0.026 0.000 0.806 88 E CB 0.067 29.761 29.700 -0.010 0.000 0.750 88 E HN 0.223 nan 8.360 nan 0.000 0.458 89 R N 0.516 121.001 120.500 -0.025 0.000 2.115 89 R HA -0.066 4.274 4.340 -0.001 0.000 0.230 89 R C 2.344 178.652 176.300 0.013 0.000 1.111 89 R CA 0.925 57.027 56.100 0.004 0.000 0.976 89 R CB -0.242 29.938 30.300 -0.199 0.000 0.870 89 R HN 0.085 nan 8.270 nan 0.000 0.445 90 A N 1.509 124.308 122.820 -0.034 0.000 1.877 90 A HA -0.126 4.194 4.320 -0.001 0.000 0.216 90 A C 2.195 179.725 177.584 -0.090 0.000 1.186 90 A CA 1.120 53.136 52.037 -0.035 0.000 0.620 90 A CB -0.510 18.472 19.000 -0.030 0.000 0.822 90 A HN 0.154 nan 8.150 nan 0.000 0.443 91 L N -0.742 120.377 121.223 -0.174 0.000 2.017 91 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 91 L C 2.524 178.979 176.870 -0.692 0.000 1.073 91 L CA 1.310 55.859 54.840 -0.486 0.000 0.745 91 L CB -0.624 41.180 42.059 -0.426 0.000 0.894 91 L HN 0.356 nan 8.230 nan 0.000 0.432 92 I N -0.087 120.316 120.570 -0.278 0.000 2.142 92 I HA -0.308 3.862 4.170 -0.001 0.000 0.240 92 I C 2.246 178.370 176.117 0.012 0.000 1.078 92 I CA 1.344 62.590 61.300 -0.091 0.000 1.343 92 I CB -0.402 37.652 38.000 0.090 0.000 1.046 92 I HN 0.264 nan 8.210 nan 0.000 0.405 93 D N 0.407 120.852 120.400 0.076 0.000 2.104 93 D HA -0.243 4.396 4.640 -0.001 0.000 0.194 93 D C 2.089 178.450 176.300 0.102 0.000 0.994 93 D CA 1.455 55.525 54.000 0.116 0.000 0.830 93 D CB -0.278 40.600 40.800 0.129 0.000 0.959 93 D HN 0.323 nan 8.370 nan 0.000 0.452 94 M N -0.252 119.382 119.600 0.057 0.000 2.080 94 M HA -0.255 4.224 4.480 -0.001 0.000 0.260 94 M C 1.924 178.424 176.300 0.333 0.000 1.068 94 M CA 1.475 56.865 55.300 0.149 0.000 1.109 94 M CB -0.101 32.574 32.600 0.125 0.000 1.342 94 M HN -0.039 nan 8.290 nan 0.000 0.405 95 Y N 0.886 121.315 120.300 0.216 0.000 2.145 95 Y HA -0.184 4.366 4.550 -0.001 0.000 0.286 95 Y C 2.433 178.519 175.900 0.310 0.000 1.145 95 Y CA 1.450 59.765 58.100 0.358 0.000 1.148 95 Y CB -1.578 37.101 38.460 0.365 0.000 0.981 95 Y HN 0.496 nan 8.280 nan 0.000 0.507 96 I N -2.107 118.659 120.570 0.327 0.000 2.546 96 I HA -0.086 4.083 4.170 -0.001 0.000 0.255 96 I C 1.768 177.956 176.117 0.118 0.000 1.163 96 I CA 1.434 62.843 61.300 0.181 0.000 1.457 96 I CB -0.299 37.790 38.000 0.149 0.000 1.092 96 I HN -0.059 nan 8.210 nan 0.000 0.434 97 E N 1.962 122.250 120.200 0.147 0.000 2.150 97 E HA -0.067 4.283 4.350 -0.001 0.000 0.193 97 E C 2.308 178.986 176.600 0.130 0.000 0.985 97 E CA 1.248 57.710 56.400 0.104 0.000 0.814 97 E CB -0.418 29.342 29.700 0.100 0.000 0.752 97 E HN 0.691 nan 8.360 nan 0.000 0.466 98 G N 1.408 110.351 108.800 0.237 0.000 2.421 98 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.216 98 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.216 98 G C 1.767 176.707 174.900 0.067 0.000 1.171 98 G CA 0.674 45.955 45.100 0.302 0.000 0.775 98 G HN 0.213 nan 8.290 nan 0.000 0.543 99 I N 1.451 122.094 120.570 0.121 0.000 2.179 99 I HA -0.195 3.975 4.170 -0.001 0.000 0.242 99 I C 3.316 179.347 176.117 -0.142 0.000 1.088 99 I CA 1.028 62.292 61.300 -0.060 0.000 1.357 99 I CB -0.258 37.701 38.000 -0.067 0.000 1.051 99 I HN 0.244 nan 8.210 nan 0.000 0.409 100 A N 0.459 123.225 122.820 -0.091 0.000 1.908 100 A HA -0.265 4.055 4.320 -0.001 0.000 0.218 100 A C 1.968 179.491 177.584 -0.102 0.000 1.181 100 A CA 2.199 54.172 52.037 -0.105 0.000 0.627 100 A CB -0.637 18.319 19.000 -0.074 0.000 0.818 100 A HN 0.357 nan 8.150 nan 0.000 0.445 101 D N -0.514 119.837 120.400 -0.082 0.000 2.104 101 D HA -0.133 4.507 4.640 -0.001 0.000 0.194 101 D C 1.844 178.058 176.300 -0.144 0.000 0.994 101 D CA 1.226 55.188 54.000 -0.063 0.000 0.830 101 D CB -0.448 40.378 40.800 0.044 0.000 0.959 101 D HN 0.294 nan 8.370 nan 0.000 0.452 102 L N 0.945 121.957 121.223 -0.351 0.000 2.012 102 L HA -0.042 4.298 4.340 -0.001 0.000 0.210 102 L C 2.293 179.033 176.870 -0.216 0.000 1.073 102 L CA 2.075 56.699 54.840 -0.361 0.000 0.748 102 L CB -1.098 40.603 42.059 -0.597 0.000 0.891 102 L HN 0.090 nan 8.230 nan 0.000 0.431 103 G N -1.532 107.142 108.800 -0.212 0.000 2.442 103 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.219 103 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.219 103 G C 1.500 176.318 174.900 -0.137 0.000 1.141 103 G CA 0.908 45.891 45.100 -0.194 0.000 0.763 103 G HN 0.433 nan 8.290 nan 0.000 0.554 104 E N 0.292 120.433 120.200 -0.098 0.000 2.118 104 E HA -0.087 4.263 4.350 -0.001 0.000 0.195 104 E C 2.570 179.150 176.600 -0.033 0.000 0.992 104 E CA 1.134 57.502 56.400 -0.053 0.000 0.804 104 E CB -0.257 29.420 29.700 -0.038 0.000 0.741 104 E HN 0.544 nan 8.360 nan 0.000 0.458 105 M N -0.808 118.766 119.600 -0.043 0.000 2.156 105 M HA -0.009 4.470 4.480 -0.001 0.000 0.264 105 M C 2.167 178.457 176.300 -0.017 0.000 1.067 105 M CA 1.037 56.328 55.300 -0.014 0.000 1.131 105 M CB -0.192 32.405 32.600 -0.005 0.000 1.368 105 M HN 0.083 nan 8.290 nan 0.000 0.416 106 I N 0.477 120.999 120.570 -0.080 0.000 2.142 106 I HA -0.295 3.874 4.170 -0.001 0.000 0.240 106 I C 2.339 178.411 176.117 -0.074 0.000 1.078 106 I CA 1.481 62.701 61.300 -0.132 0.000 1.343 106 I CB -0.399 37.345 38.000 -0.427 0.000 1.046 106 I HN 0.212 nan 8.210 nan 0.000 0.405 107 I N 0.080 120.613 120.570 -0.061 0.000 2.151 107 I HA -0.339 3.830 4.170 -0.001 0.000 0.243 107 I C 2.443 178.663 176.117 0.171 0.000 1.080 107 I CA 1.482 62.812 61.300 0.050 0.000 1.339 107 I CB -0.200 37.828 38.000 0.048 0.000 1.039 107 I HN 0.268 nan 8.210 nan 0.000 0.409 108 M N -0.593 119.091 119.600 0.139 0.000 2.492 108 M HA -0.061 4.419 4.480 -0.001 0.000 0.262 108 M C 2.200 178.634 176.300 0.224 0.000 1.090 108 M CA 0.948 56.379 55.300 0.219 0.000 1.110 108 M CB -1.039 31.626 32.600 0.109 0.000 1.407 108 M HN 0.250 nan 8.290 nan 0.000 0.470 109 L N 2.166 123.460 121.223 0.119 0.000 1.997 109 L HA -0.136 4.203 4.340 -0.001 0.000 0.216 109 L C -0.860 176.031 176.870 0.035 0.000 1.074 109 L CA 2.506 57.391 54.840 0.075 0.000 0.763 109 L CB -2.049 40.044 42.059 0.057 0.000 0.890 109 L HN 0.107 nan 8.230 nan 0.000 0.434 110 P HA -0.161 nan 4.420 nan 0.000 0.220 110 P C 0.918 177.996 177.300 -0.370 0.000 1.144 110 P CA 1.603 64.548 63.100 -0.258 0.000 0.800 110 P CB -0.182 31.252 31.700 -0.444 0.000 0.772 111 F N -2.736 117.230 119.950 0.028 0.000 2.693 111 F HA 0.130 4.656 4.527 -0.001 0.000 0.303 111 F C 1.232 177.086 175.800 0.089 0.000 1.097 111 F CA -0.550 57.480 58.000 0.050 0.000 1.330 111 F CB -0.789 38.201 39.000 -0.017 0.000 1.067 111 F HN -0.218 nan 8.300 nan 0.000 0.565 112 C N 2.208 121.614 119.300 0.177 0.000 2.689 112 C HA 0.179 4.638 4.460 -0.001 0.000 0.409 112 C C -1.482 173.573 174.990 0.108 0.000 1.293 112 C CA -1.035 58.058 59.018 0.124 0.000 2.136 112 C CB -0.059 27.730 27.740 0.080 0.000 2.719 112 C HN 0.114 nan 8.230 nan 0.000 0.644 113 P HA 0.141 nan 4.420 nan 0.000 0.269 113 P C -1.945 175.382 177.300 0.046 0.000 1.209 113 P CA -0.710 62.426 63.100 0.059 0.000 0.776 113 P CB -0.009 31.716 31.700 0.042 0.000 0.876 114 P HA -0.238 nan 4.420 nan 0.000 0.216 114 P C 1.479 178.793 177.300 0.023 0.000 1.154 114 P CA 1.425 64.541 63.100 0.027 0.000 0.865 114 P CB 0.011 31.723 31.700 0.020 0.000 0.789 115 E N -0.099 120.113 120.200 0.021 0.000 2.085 115 E HA -0.212 4.138 4.350 -0.001 0.000 0.194 115 E C 1.741 178.353 176.600 0.020 0.000 0.994 115 E CA 1.348 57.759 56.400 0.018 0.000 0.801 115 E CB -0.239 29.470 29.700 0.015 0.000 0.743 115 E HN 0.412 nan 8.360 nan 0.000 0.453 116 E N -0.154 120.062 120.200 0.025 0.000 2.435 116 E HA -0.032 4.318 4.350 -0.001 0.000 0.195 116 E C 1.955 178.572 176.600 0.029 0.000 1.029 116 E CA -0.009 56.408 56.400 0.027 0.000 0.865 116 E CB 0.210 29.929 29.700 0.032 0.000 0.833 116 E HN 0.082 nan 8.360 nan 0.000 0.510 117 K N 1.043 121.461 120.400 0.030 0.000 2.032 117 K HA -0.182 4.138 4.320 -0.001 0.000 0.209 117 K C 1.554 178.171 176.600 0.027 0.000 1.048 117 K CA 1.420 57.726 56.287 0.031 0.000 0.927 117 K CB 0.042 32.558 32.500 0.027 0.000 0.712 117 K HN 0.121 nan 8.250 nan 0.000 0.441 118 D N 0.115 120.528 120.400 0.022 0.000 2.123 118 D HA -0.166 4.473 4.640 -0.001 0.000 0.196 118 D C 1.782 178.094 176.300 0.020 0.000 0.992 118 D CA 1.333 55.344 54.000 0.019 0.000 0.833 118 D CB -0.005 40.804 40.800 0.016 0.000 0.954 118 D HN 0.247 nan 8.370 nan 0.000 0.455 119 A N 1.301 124.133 122.820 0.020 0.000 1.898 119 A HA -0.176 4.143 4.320 -0.001 0.000 0.216 119 A C 2.128 179.727 177.584 0.024 0.000 1.181 119 A CA 1.205 53.254 52.037 0.020 0.000 0.620 119 A CB -0.301 18.710 19.000 0.019 0.000 0.819 119 A HN 0.064 nan 8.150 nan 0.000 0.442 120 K N -1.034 119.384 120.400 0.029 0.000 2.057 120 K HA -0.098 4.221 4.320 -0.001 0.000 0.206 120 K C 1.927 178.549 176.600 0.037 0.000 1.050 120 K CA 1.222 57.529 56.287 0.034 0.000 0.935 120 K CB -0.364 32.159 32.500 0.039 0.000 0.715 120 K HN 0.356 nan 8.250 nan 0.000 0.439 121 L N 1.249 122.495 121.223 0.037 0.000 2.012 121 L HA -0.199 4.140 4.340 -0.001 0.000 0.210 121 L C 2.231 179.119 176.870 0.030 0.000 1.073 121 L CA 2.030 56.894 54.840 0.040 0.000 0.748 121 L CB -0.885 41.196 42.059 0.036 0.000 0.891 121 L HN 0.141 nan 8.230 nan 0.000 0.431 122 A N -1.175 121.659 122.820 0.023 0.000 1.908 122 A HA -0.218 4.102 4.320 -0.001 0.000 0.218 122 A C 2.247 179.842 177.584 0.018 0.000 1.181 122 A CA 1.928 53.976 52.037 0.017 0.000 0.627 122 A CB -0.941 18.068 19.000 0.015 0.000 0.818 122 A HN 0.438 nan 8.150 nan 0.000 0.445 123 L N -0.106 121.131 121.223 0.023 0.000 2.046 123 L HA -0.086 4.253 4.340 -0.001 0.000 0.208 123 L C 2.260 179.149 176.870 0.032 0.000 1.077 123 L CA 1.581 56.436 54.840 0.025 0.000 0.747 123 L CB -0.404 41.672 42.059 0.028 0.000 0.896 123 L HN 0.448 nan 8.230 nan 0.000 0.432 124 I N -0.867 119.725 120.570 0.036 0.000 2.226 124 I HA -0.330 3.839 4.170 -0.001 0.000 0.245 124 I C 2.401 178.529 176.117 0.017 0.000 1.100 124 I CA 1.260 62.585 61.300 0.040 0.000 1.374 124 I CB -0.367 37.664 38.000 0.053 0.000 1.057 124 I HN 0.241 nan 8.210 nan 0.000 0.413 125 K N 0.257 120.660 120.400 0.006 0.000 2.057 125 K HA -0.229 4.091 4.320 -0.001 0.000 0.207 125 K C 2.145 178.730 176.600 -0.024 0.000 1.049 125 K CA 1.261 57.535 56.287 -0.022 0.000 0.931 125 K CB -0.236 32.258 32.500 -0.009 0.000 0.714 125 K HN 0.263 nan 8.250 nan 0.000 0.440 126 E N 1.904 122.102 120.200 -0.002 0.000 2.077 126 E HA -0.201 4.149 4.350 -0.001 0.000 0.193 126 E C 1.636 178.232 176.600 -0.007 0.000 0.989 126 E CA 1.512 57.911 56.400 -0.000 0.000 0.800 126 E CB 0.137 29.839 29.700 0.005 0.000 0.746 126 E HN 0.204 nan 8.360 nan 0.000 0.452 127 K N 0.127 120.535 120.400 0.014 0.000 2.097 127 K HA -0.063 4.256 4.320 -0.001 0.000 0.205 127 K C 2.404 179.034 176.600 0.050 0.000 1.050 127 K CA 1.172 57.484 56.287 0.042 0.000 0.938 127 K CB -0.115 32.489 32.500 0.173 0.000 0.718 127 K HN 0.173 nan 8.250 nan 0.000 0.442 128 I N 1.103 121.652 120.570 -0.035 0.000 2.163 128 I HA -0.332 3.837 4.170 -0.001 0.000 0.243 128 I C 2.270 178.183 176.117 -0.339 0.000 1.085 128 I CA 1.488 62.602 61.300 -0.311 0.000 1.347 128 I CB -0.095 37.581 38.000 -0.541 0.000 1.044 128 I HN 0.102 nan 8.210 nan 0.000 0.408 129 K N 0.161 120.478 120.400 -0.139 0.000 2.103 129 K HA -0.037 4.282 4.320 -0.001 0.000 0.204 129 K C 1.685 178.361 176.600 0.126 0.000 1.052 129 K CA 1.051 57.375 56.287 0.062 0.000 0.945 129 K CB 0.071 32.629 32.500 0.097 0.000 0.722 129 K HN 0.317 nan 8.250 nan 0.000 0.443 130 N N -0.687 118.028 118.700 0.025 0.000 2.322 130 N HA 0.014 4.753 4.740 -0.001 0.000 0.181 130 N C 1.390 176.862 175.510 -0.063 0.000 1.088 130 N CA 0.309 53.366 53.050 0.012 0.000 0.885 130 N CB 0.767 39.249 38.487 -0.009 0.000 1.013 130 N HN 0.106 nan 8.380 nan 0.000 0.472 131 R N -0.808 119.603 120.500 -0.150 0.000 2.610 131 R HA 0.112 4.452 4.340 -0.001 0.000 0.171 131 R C 1.117 177.163 176.300 -0.424 0.000 0.892 131 R CA 0.115 56.005 56.100 -0.349 0.000 1.086 131 R CB -0.063 29.904 30.300 -0.554 0.000 1.320 131 R HN -0.077 nan 8.270 nan 0.000 0.582 132 Y N -0.279 119.970 120.300 -0.085 0.000 2.231 132 Y HA 0.081 4.631 4.550 -0.001 0.000 0.294 132 Y C 1.938 177.874 175.900 0.059 0.000 1.120 132 Y CA 0.803 58.868 58.100 -0.059 0.000 1.141 132 Y CB -0.208 38.315 38.460 0.105 0.000 1.022 132 Y HN 0.022 nan 8.280 nan 0.000 0.523 133 F N 0.307 120.181 119.950 -0.127 0.000 2.134 133 F HA -0.060 4.466 4.527 -0.001 0.000 0.299 133 F C -0.569 174.955 175.800 -0.460 0.000 1.097 133 F CA 0.411 58.113 58.000 -0.497 0.000 1.264 133 F CB -2.255 35.982 39.000 -1.271 0.000 1.001 133 F HN 0.059 nan 8.300 nan 0.000 0.479 134 P HA -0.091 nan 4.420 nan 0.000 0.218 134 P C 1.527 178.802 177.300 -0.043 0.000 1.149 134 P CA 1.990 65.161 63.100 0.117 0.000 0.817 134 P CB -0.152 31.635 31.700 0.144 0.000 0.785 135 A N -1.248 121.452 122.820 -0.202 0.000 1.898 135 A HA -0.141 4.179 4.320 -0.001 0.000 0.216 135 A C 1.838 179.177 177.584 -0.408 0.000 1.181 135 A CA 1.300 53.119 52.037 -0.363 0.000 0.620 135 A CB -1.670 17.001 19.000 -0.548 0.000 0.819 135 A HN 0.050 nan 8.150 nan 0.000 0.442 136 F N -0.088 119.804 119.950 -0.097 0.000 2.206 136 F HA -0.020 4.506 4.527 -0.001 0.000 0.298 136 F C 2.278 177.988 175.800 -0.150 0.000 1.090 136 F CA 1.372 59.273 58.000 -0.165 0.000 1.323 136 F CB -0.717 38.200 39.000 -0.137 0.000 1.028 136 F HN 0.293 nan 8.300 nan 0.000 0.492 137 E N 0.905 121.130 120.200 0.043 0.000 2.110 137 E HA -0.223 4.126 4.350 -0.001 0.000 0.193 137 E C 2.197 178.796 176.600 -0.002 0.000 0.988 137 E CA 1.442 57.876 56.400 0.057 0.000 0.804 137 E CB -0.184 29.650 29.700 0.223 0.000 0.745 137 E HN 0.298 nan 8.360 nan 0.000 0.458 138 K N -0.376 120.006 120.400 -0.030 0.000 2.057 138 K HA -0.115 4.204 4.320 -0.001 0.000 0.207 138 K C 1.964 178.496 176.600 -0.113 0.000 1.049 138 K CA 1.418 57.668 56.287 -0.062 0.000 0.931 138 K CB -0.082 32.378 32.500 -0.067 0.000 0.714 138 K HN 0.063 nan 8.250 nan 0.000 0.440 139 V N 1.881 121.705 119.914 -0.149 0.000 2.287 139 V HA -0.277 3.843 4.120 -0.001 0.000 0.248 139 V C 2.368 178.246 176.094 -0.360 0.000 1.053 139 V CA 1.733 63.919 62.300 -0.189 0.000 1.027 139 V CB -0.374 31.304 31.823 -0.242 0.000 0.646 139 V HN 0.340 nan 8.190 nan 0.000 0.447 140 L N -0.389 120.682 121.223 -0.253 0.000 2.046 140 L HA -0.222 4.118 4.340 -0.001 0.000 0.208 140 L C 2.591 179.283 176.870 -0.296 0.000 1.077 140 L CA 1.972 56.643 54.840 -0.282 0.000 0.747 140 L CB -0.594 41.422 42.059 -0.072 0.000 0.896 140 L HN 0.303 nan 8.230 nan 0.000 0.432 141 K N 0.122 120.419 120.400 -0.172 0.000 2.097 141 K HA -0.187 4.132 4.320 -0.001 0.000 0.206 141 K C 2.323 178.846 176.600 -0.128 0.000 1.049 141 K CA 1.624 57.845 56.287 -0.110 0.000 0.933 141 K CB 0.016 32.480 32.500 -0.059 0.000 0.717 141 K HN 0.379 nan 8.250 nan 0.000 0.442 142 S N 0.207 115.794 115.700 -0.188 0.000 2.368 142 S HA -0.180 4.290 4.470 -0.001 0.000 0.224 142 S C 1.793 176.371 174.600 -0.037 0.000 1.029 142 S CA 1.364 59.503 58.200 -0.102 0.000 0.988 142 S CB -0.614 62.541 63.200 -0.075 0.000 0.838 142 S HN 0.684 nan 8.310 nan 0.000 0.462 143 H N -0.823 118.276 119.070 0.048 0.000 2.648 143 H HA 0.553 5.108 4.556 -0.000 0.000 0.265 143 H C 1.587 176.941 175.328 0.043 0.000 0.961 143 H CA -0.163 55.916 56.048 0.051 0.000 1.185 143 H CB -0.715 29.090 29.762 0.070 0.000 1.449 143 H HN 0.460 nan 8.280 nan 0.000 0.523 144 G N 0.270 109.157 108.800 0.144 0.000 2.186 144 G HA2 -0.369 3.591 3.960 -0.001 0.000 0.266 144 G HA3 -0.369 3.591 3.960 -0.001 0.000 0.266 144 G C 0.170 175.196 174.900 0.210 0.000 0.982 144 G CA 0.721 45.903 45.100 0.136 0.000 0.670 144 G HN 0.610 nan 8.290 nan 0.000 0.533 145 Q N -0.628 119.438 119.800 0.445 0.000 2.237 145 Q HA 0.432 4.772 4.340 -0.001 0.000 0.219 145 Q C 0.641 176.730 176.000 0.148 0.000 0.999 145 Q CA -0.456 55.472 55.803 0.209 0.000 0.959 145 Q CB 0.565 29.308 28.738 0.008 0.000 1.173 145 Q HN 0.127 nan 8.270 nan 0.000 0.527 146 D N -0.724 119.713 120.400 0.062 0.000 2.317 146 D HA 0.005 4.644 4.640 -0.001 0.000 0.211 146 D C -0.412 175.612 176.300 -0.460 0.000 0.966 146 D CA 1.178 55.086 54.000 -0.154 0.000 0.876 146 D CB 0.282 40.984 40.800 -0.164 0.000 0.927 146 D HN 0.291 nan 8.370 nan 0.000 0.519 147 Y N -1.079 119.260 120.300 0.066 0.000 2.605 147 Y HA 0.281 4.830 4.550 -0.000 0.000 0.343 147 Y C 1.189 177.162 175.900 0.123 0.000 1.036 147 Y CA -0.907 57.233 58.100 0.066 0.000 1.065 147 Y CB 1.348 39.824 38.460 0.026 0.000 1.288 147 Y HN -0.392 nan 8.280 nan 0.000 0.481 148 L N 0.451 121.862 121.223 0.313 0.000 2.012 148 L HA -0.057 4.282 4.340 -0.001 0.000 0.210 148 L C -0.234 176.876 176.870 0.400 0.000 1.073 148 L CA 1.151 56.219 54.840 0.381 0.000 0.748 148 L CB -0.160 42.121 42.059 0.369 0.000 0.891 148 L HN 0.304 nan 8.230 nan 0.000 0.431 149 V N -0.954 119.104 119.914 0.239 0.000 2.577 149 V HA 0.504 4.624 4.120 -0.001 0.000 0.303 149 V C 0.599 176.713 176.094 0.035 0.000 1.042 149 V CA -0.318 62.063 62.300 0.134 0.000 0.872 149 V CB 1.226 33.111 31.823 0.104 0.000 0.998 149 V HN 0.391 nan 8.190 nan 0.000 0.423 150 G N 4.523 113.310 108.800 -0.022 0.000 2.225 150 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.267 150 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.267 150 G C 0.582 175.455 174.900 -0.045 0.000 1.024 150 G CA 0.783 45.861 45.100 -0.038 0.000 0.784 150 G HN 1.460 nan 8.290 nan 0.000 0.507 151 N N -1.231 117.441 118.700 -0.046 0.000 2.701 151 N HA -0.217 4.523 4.740 -0.001 0.000 0.252 151 N C 0.385 175.898 175.510 0.005 0.000 1.002 151 N CA 2.327 55.407 53.050 0.050 0.000 0.758 151 N CB -0.831 37.670 38.487 0.024 0.000 0.937 151 N HN 1.327 nan 8.380 nan 0.000 0.538 152 K N -2.001 118.311 120.400 -0.147 0.000 2.555 152 K HA 0.532 4.851 4.320 -0.001 0.000 0.279 152 K C -0.722 175.466 176.600 -0.688 0.000 0.986 152 K CA -1.240 54.731 56.287 -0.527 0.000 0.880 152 K CB 0.674 32.998 32.500 -0.293 0.000 1.474 152 K HN -0.033 nan 8.250 nan 0.000 0.433 153 L N 2.173 122.805 121.223 -0.986 0.000 2.601 153 L HA 0.164 4.503 4.340 -0.001 0.000 0.277 153 L C -0.473 176.285 176.870 -0.187 0.000 1.219 153 L CA 1.402 55.938 54.840 -0.508 0.000 0.915 153 L CB 0.196 42.069 42.059 -0.311 0.000 1.160 153 L HN 0.883 nan 8.230 nan 0.000 0.494 154 S N 4.171 119.832 115.700 -0.064 0.000 2.732 154 S HA 0.541 5.010 4.470 -0.001 0.000 0.293 154 S C 0.786 175.330 174.600 -0.093 0.000 1.159 154 S CA -0.382 57.786 58.200 -0.055 0.000 0.847 154 S CB 1.156 64.348 63.200 -0.012 0.000 1.169 154 S HN 0.787 nan 8.310 nan 0.000 0.501 155 R N 0.063 120.462 120.500 -0.168 0.000 2.200 155 R HA 0.019 4.359 4.340 -0.001 0.000 0.234 155 R C 1.890 177.964 176.300 -0.376 0.000 1.127 155 R CA 1.442 57.318 56.100 -0.373 0.000 0.989 155 R CB -1.046 29.008 30.300 -0.410 0.000 0.869 155 R HN 0.630 nan 8.270 nan 0.000 0.459 156 A N 2.039 124.791 122.820 -0.112 0.000 1.930 156 A HA -0.148 4.172 4.320 -0.001 0.000 0.217 156 A C 1.595 179.165 177.584 -0.025 0.000 1.175 156 A CA 1.576 53.621 52.037 0.014 0.000 0.627 156 A CB -0.297 18.799 19.000 0.161 0.000 0.815 156 A HN 0.396 nan 8.150 nan 0.000 0.443 157 D N 0.124 120.524 120.400 -0.000 0.000 2.144 157 D HA -0.106 4.533 4.640 -0.001 0.000 0.200 157 D C 1.882 178.162 176.300 -0.034 0.000 0.978 157 D CA 0.995 55.008 54.000 0.022 0.000 0.833 157 D CB -0.191 40.702 40.800 0.155 0.000 0.961 157 D HN 0.345 nan 8.370 nan 0.000 0.470 158 I N 1.427 121.938 120.570 -0.097 0.000 2.193 158 I HA -0.194 3.976 4.170 -0.001 0.000 0.240 158 I C 2.348 178.361 176.117 -0.173 0.000 1.084 158 I CA 1.240 62.482 61.300 -0.097 0.000 1.365 158 I CB -1.279 36.631 38.000 -0.150 0.000 1.064 158 I HN 0.078 nan 8.210 nan 0.000 0.410 159 H N 0.399 119.393 119.070 -0.126 0.000 2.387 159 H HA -0.135 4.421 4.556 -0.001 0.000 0.299 159 H C 2.130 177.303 175.328 -0.259 0.000 1.090 159 H CA 1.212 57.138 56.048 -0.203 0.000 1.332 159 H CB -0.535 29.137 29.762 -0.151 0.000 1.386 159 H HN 0.207 nan 8.280 nan 0.000 0.516 160 L N 0.451 121.589 121.223 -0.141 0.000 2.056 160 L HA -0.072 4.267 4.340 -0.001 0.000 0.207 160 L C 2.334 179.081 176.870 -0.205 0.000 1.078 160 L CA 1.044 55.729 54.840 -0.258 0.000 0.749 160 L CB -0.665 41.168 42.059 -0.378 0.000 0.901 160 L HN -0.042 nan 8.230 nan 0.000 0.433 161 V N 0.079 119.898 119.914 -0.159 0.000 2.407 161 V HA -0.282 3.837 4.120 -0.001 0.000 0.248 161 V C 2.602 178.591 176.094 -0.174 0.000 1.055 161 V CA 1.864 64.117 62.300 -0.078 0.000 1.049 161 V CB -0.655 31.213 31.823 0.075 0.000 0.662 161 V HN 0.619 nan 8.190 nan 0.000 0.455 162 E N 0.103 119.923 120.200 -0.632 0.000 2.049 162 E HA -0.309 4.040 4.350 -0.001 0.000 0.198 162 E C 2.220 178.633 176.600 -0.311 0.000 1.007 162 E CA 2.059 57.831 56.400 -1.045 0.000 0.809 162 E CB -0.200 28.654 29.700 -1.411 0.000 0.749 162 E HN 0.469 nan 8.360 nan 0.000 0.450 163 L N 1.047 122.160 121.223 -0.184 0.000 2.042 163 L HA -0.176 4.164 4.340 -0.001 0.000 0.210 163 L C 2.244 179.199 176.870 0.142 0.000 1.076 163 L CA 1.538 56.384 54.840 0.009 0.000 0.749 163 L CB -0.422 41.624 42.059 -0.022 0.000 0.893 163 L HN 0.229 nan 8.230 nan 0.000 0.432 164 L N -1.812 119.442 121.223 0.051 0.000 2.042 164 L HA -0.267 4.073 4.340 -0.001 0.000 0.210 164 L C 2.514 179.377 176.870 -0.011 0.000 1.076 164 L CA 1.540 56.395 54.840 0.025 0.000 0.749 164 L CB -0.869 41.105 42.059 -0.142 0.000 0.893 164 L HN 0.274 nan 8.230 nan 0.000 0.432 165 Y N -1.116 119.221 120.300 0.061 0.000 2.181 165 Y HA -0.329 4.220 4.550 -0.001 0.000 0.288 165 Y C 2.638 178.602 175.900 0.108 0.000 1.146 165 Y CA 2.072 60.243 58.100 0.118 0.000 1.164 165 Y CB -0.600 38.002 38.460 0.237 0.000 0.982 165 Y HN 0.134 nan 8.280 nan 0.000 0.515 166 Y N -0.374 120.031 120.300 0.176 0.000 2.242 166 Y HA -0.190 4.360 4.550 -0.001 0.000 0.291 166 Y C 2.096 178.045 175.900 0.081 0.000 1.137 166 Y CA 1.382 59.552 58.100 0.116 0.000 1.181 166 Y CB -0.564 37.934 38.460 0.063 0.000 0.989 166 Y HN -0.108 nan 8.280 nan 0.000 0.527 167 V N 1.123 120.946 119.914 -0.151 0.000 2.515 167 V HA -0.249 3.870 4.120 -0.001 0.000 0.250 167 V C 2.357 178.363 176.094 -0.146 0.000 1.058 167 V CA 2.067 64.256 62.300 -0.185 0.000 1.064 167 V CB -0.696 31.209 31.823 0.136 0.000 0.675 167 V HN 0.536 nan 8.190 nan 0.000 0.461 168 E N 0.569 120.720 120.200 -0.081 0.000 2.077 168 E HA -0.268 4.081 4.350 -0.001 0.000 0.193 168 E C 2.114 178.661 176.600 -0.088 0.000 0.989 168 E CA 1.611 57.971 56.400 -0.067 0.000 0.800 168 E CB -0.078 29.573 29.700 -0.082 0.000 0.746 168 E HN 0.725 nan 8.360 nan 0.000 0.452 169 E N 0.648 120.772 120.200 -0.127 0.000 2.085 169 E HA -0.207 4.143 4.350 -0.001 0.000 0.194 169 E C 2.287 178.777 176.600 -0.184 0.000 0.994 169 E CA 1.120 57.440 56.400 -0.132 0.000 0.801 169 E CB -0.122 29.507 29.700 -0.118 0.000 0.743 169 E HN 0.336 nan 8.360 nan 0.000 0.453 170 L N 0.224 121.250 121.223 -0.327 0.000 2.005 170 L HA -0.096 4.243 4.340 -0.001 0.000 0.207 170 L C 0.415 177.211 176.870 -0.122 0.000 1.072 170 L CA 0.962 55.651 54.840 -0.251 0.000 0.744 170 L CB 0.518 42.373 42.059 -0.341 0.000 0.895 170 L HN 0.088 nan 8.230 nan 0.000 0.433 171 D N -2.160 118.178 120.400 -0.103 0.000 2.484 171 D HA 0.030 4.669 4.640 -0.001 0.000 0.206 171 D C 0.558 176.847 176.300 -0.018 0.000 1.322 171 D CA 0.298 54.272 54.000 -0.044 0.000 0.913 171 D CB 1.209 41.992 40.800 -0.028 0.000 1.559 171 D HN 0.095 nan 8.370 nan 0.000 0.565 172 S N 1.327 117.022 115.700 -0.009 0.000 2.474 172 S HA -0.151 4.319 4.470 -0.001 0.000 0.235 172 S C 1.722 176.345 174.600 0.038 0.000 0.997 172 S CA 1.151 59.356 58.200 0.007 0.000 0.949 172 S CB -0.207 62.993 63.200 -0.001 0.000 0.766 172 S HN 0.416 nan 8.310 nan 0.000 0.517 173 S N 1.335 117.059 115.700 0.041 0.000 2.527 173 S HA 0.207 4.676 4.470 -0.001 0.000 0.222 173 S C 1.621 176.291 174.600 0.117 0.000 0.985 173 S CA -0.003 58.233 58.200 0.060 0.000 0.921 173 S CB -0.696 62.527 63.200 0.039 0.000 0.772 173 S HN 0.495 nan 8.310 nan 0.000 0.529 174 L N 0.588 121.894 121.223 0.138 0.000 2.131 174 L HA 0.142 4.481 4.340 -0.001 0.000 0.210 174 L C 2.379 179.547 176.870 0.497 0.000 1.092 174 L CA 1.174 56.148 54.840 0.223 0.000 0.759 174 L CB -0.292 41.826 42.059 0.099 0.000 0.903 174 L HN 0.385 nan 8.230 nan 0.000 0.435 175 I N -0.736 120.095 120.570 0.435 0.000 3.578 175 I HA -0.156 4.013 4.170 -0.001 0.000 0.295 175 I C 2.368 178.692 176.117 0.346 0.000 1.280 175 I CA 0.486 62.054 61.300 0.448 0.000 1.347 175 I CB 0.120 38.214 38.000 0.156 0.000 1.051 175 I HN 0.308 nan 8.210 nan 0.000 0.460 176 S N -0.531 115.299 115.700 0.217 0.000 2.383 176 S HA -0.148 4.321 4.470 -0.001 0.000 0.229 176 S C 1.691 176.272 174.600 -0.032 0.000 1.030 176 S CA 1.464 59.706 58.200 0.070 0.000 1.002 176 S CB -0.472 62.752 63.200 0.039 0.000 0.829 176 S HN 0.386 nan 8.310 nan 0.000 0.467 177 S N 0.856 116.451 115.700 -0.175 0.000 2.710 177 S HA 0.393 4.863 4.470 -0.001 0.000 0.224 177 S C -0.743 173.425 174.600 -0.720 0.000 0.948 177 S CA -0.342 57.564 58.200 -0.491 0.000 0.949 177 S CB -0.421 62.364 63.200 -0.692 0.000 0.778 177 S HN 0.519 nan 8.310 nan 0.000 0.498 178 F N 1.591 121.538 119.950 -0.004 0.000 2.531 178 F HA 0.355 4.881 4.527 -0.001 0.000 0.333 178 F C -2.006 173.747 175.800 -0.080 0.000 1.292 178 F CA -2.339 55.632 58.000 -0.047 0.000 1.184 178 F CB 1.197 40.143 39.000 -0.090 0.000 1.426 178 F HN -0.030 nan 8.300 nan 0.000 0.559 179 P HA -0.114 nan 4.420 nan 0.000 0.218 179 P C 1.647 178.944 177.300 -0.005 0.000 1.149 179 P CA 1.328 64.428 63.100 -0.000 0.000 0.817 179 P CB 0.546 32.234 31.700 -0.020 0.000 0.785 180 L N -1.455 119.772 121.223 0.007 0.000 2.240 180 L HA -0.036 4.304 4.340 -0.001 0.000 0.211 180 L C 2.669 179.511 176.870 -0.046 0.000 1.106 180 L CA 0.731 55.562 54.840 -0.016 0.000 0.793 180 L CB -0.790 41.262 42.059 -0.011 0.000 0.927 180 L HN -0.116 nan 8.230 nan 0.000 0.446 181 L N -0.270 120.917 121.223 -0.060 0.000 2.056 181 L HA -0.198 4.142 4.340 -0.001 0.000 0.207 181 L C 2.548 179.331 176.870 -0.144 0.000 1.078 181 L CA 1.322 56.066 54.840 -0.160 0.000 0.749 181 L CB -0.396 41.456 42.059 -0.345 0.000 0.901 181 L HN 0.187 nan 8.230 nan 0.000 0.433 182 K N 0.214 120.558 120.400 -0.093 0.000 2.063 182 K HA -0.169 4.151 4.320 -0.001 0.000 0.208 182 K C 2.208 178.769 176.600 -0.065 0.000 1.048 182 K CA 1.549 57.790 56.287 -0.077 0.000 0.928 182 K CB -0.326 32.148 32.500 -0.043 0.000 0.713 182 K HN 0.293 nan 8.250 nan 0.000 0.442 183 A N 0.979 123.766 122.820 -0.056 0.000 1.897 183 A HA -0.106 4.214 4.320 -0.001 0.000 0.215 183 A C 2.095 179.636 177.584 -0.070 0.000 1.181 183 A CA 0.962 52.967 52.037 -0.052 0.000 0.620 183 A CB -0.497 18.476 19.000 -0.046 0.000 0.821 183 A HN 0.220 nan 8.150 nan 0.000 0.443 184 L N 0.187 121.358 121.223 -0.087 0.000 2.042 184 L HA -0.168 4.172 4.340 -0.001 0.000 0.210 184 L C 2.308 179.142 176.870 -0.060 0.000 1.076 184 L CA 2.600 57.379 54.840 -0.101 0.000 0.749 184 L CB -0.521 41.477 42.059 -0.102 0.000 0.893 184 L HN 0.474 nan 8.230 nan 0.000 0.432 185 K N -1.477 118.886 120.400 -0.062 0.000 2.032 185 K HA -0.191 4.129 4.320 -0.001 0.000 0.209 185 K C 1.871 178.498 176.600 0.045 0.000 1.048 185 K CA 2.075 58.350 56.287 -0.020 0.000 0.927 185 K CB -0.230 32.200 32.500 -0.117 0.000 0.712 185 K HN 0.407 nan 8.250 nan 0.000 0.441 186 T N 0.436 114.995 114.554 0.008 0.000 2.737 186 T HA -0.138 4.212 4.350 -0.001 0.000 0.265 186 T C 1.848 176.571 174.700 0.039 0.000 1.038 186 T CA 1.496 63.616 62.100 0.033 0.000 1.144 186 T CB -0.214 68.659 68.868 0.007 0.000 0.866 186 T HN 0.324 nan 8.240 nan 0.000 0.434 187 R N 0.433 120.931 120.500 -0.003 0.000 2.083 187 R HA -0.067 4.273 4.340 -0.001 0.000 0.237 187 R C 2.174 178.500 176.300 0.043 0.000 1.137 187 R CA 1.365 57.456 56.100 -0.015 0.000 0.951 187 R CB -0.303 29.923 30.300 -0.123 0.000 0.851 187 R HN 0.239 nan 8.270 nan 0.000 0.434 188 I N 0.401 121.009 120.570 0.064 0.000 2.353 188 I HA -0.139 4.030 4.170 -0.001 0.000 0.248 188 I C 2.068 178.290 176.117 0.175 0.000 1.119 188 I CA 1.249 62.634 61.300 0.142 0.000 1.417 188 I CB -1.125 36.969 38.000 0.158 0.000 1.078 188 I HN 0.126 nan 8.210 nan 0.000 0.421 189 S N 1.410 117.227 115.700 0.195 0.000 2.442 189 S HA -0.107 4.362 4.470 -0.001 0.000 0.236 189 S C 1.551 176.231 174.600 0.132 0.000 1.007 189 S CA 0.901 59.230 58.200 0.216 0.000 0.965 189 S CB -0.250 63.120 63.200 0.284 0.000 0.773 189 S HN 0.474 nan 8.310 nan 0.000 0.504 190 N N 1.024 119.785 118.700 0.103 0.000 2.412 190 N HA 0.160 4.899 4.740 -0.001 0.000 0.184 190 N C 0.020 175.570 175.510 0.067 0.000 1.101 190 N CA 0.130 53.223 53.050 0.073 0.000 0.881 190 N CB -0.184 38.337 38.487 0.058 0.000 0.969 190 N HN 0.395 nan 8.380 nan 0.000 0.459 191 L N 1.848 123.121 121.223 0.083 0.000 2.499 191 L HA 0.065 4.404 4.340 -0.001 0.000 0.273 191 L C -0.981 175.915 176.870 0.044 0.000 1.195 191 L CA -1.179 53.703 54.840 0.070 0.000 0.882 191 L CB 0.360 42.471 42.059 0.088 0.000 1.133 191 L HN -0.149 nan 8.230 nan 0.000 0.483 192 P HA -0.207 nan 4.420 nan 0.000 0.216 192 P C 1.594 178.894 177.300 0.000 0.000 1.154 192 P CA 1.731 64.837 63.100 0.011 0.000 0.865 192 P CB 0.025 31.727 31.700 0.004 0.000 0.789 193 T N -3.417 111.133 114.554 -0.007 0.000 2.777 193 T HA -0.096 4.253 4.350 -0.001 0.000 0.266 193 T C 1.827 176.518 174.700 -0.015 0.000 1.040 193 T CA 1.299 63.384 62.100 -0.026 0.000 1.141 193 T CB -1.466 67.371 68.868 -0.051 0.000 0.868 193 T HN -0.110 nan 8.240 nan 0.000 0.444 194 V N 1.698 121.616 119.914 0.008 0.000 2.379 194 V HA -0.062 4.058 4.120 -0.001 0.000 0.245 194 V C 2.821 178.922 176.094 0.011 0.000 1.044 194 V CA 1.756 64.070 62.300 0.023 0.000 1.036 194 V CB -0.678 31.207 31.823 0.104 0.000 0.664 194 V HN 0.493 nan 8.190 nan 0.000 0.453 195 K N 0.553 120.964 120.400 0.019 0.000 2.057 195 K HA -0.264 4.055 4.320 -0.001 0.000 0.207 195 K C 2.292 178.876 176.600 -0.026 0.000 1.049 195 K CA 1.959 58.248 56.287 0.002 0.000 0.931 195 K CB -0.160 32.349 32.500 0.015 0.000 0.714 195 K HN 0.404 nan 8.250 nan 0.000 0.440 196 K N -0.110 120.280 120.400 -0.017 0.000 2.032 196 K HA -0.206 4.113 4.320 -0.001 0.000 0.209 196 K C 1.968 178.545 176.600 -0.038 0.000 1.048 196 K CA 1.756 58.026 56.287 -0.028 0.000 0.927 196 K CB -0.319 32.168 32.500 -0.020 0.000 0.712 196 K HN 0.155 nan 8.250 nan 0.000 0.441 197 F N 1.337 121.162 119.950 -0.208 0.000 2.365 197 F HA 0.000 4.527 4.527 -0.001 0.000 0.300 197 F C 1.414 177.011 175.800 -0.338 0.000 1.090 197 F CA 0.871 58.697 58.000 -0.291 0.000 1.408 197 F CB 0.138 38.904 39.000 -0.390 0.000 1.060 197 F HN -0.001 nan 8.300 nan 0.000 0.534 198 L N -0.309 120.745 121.223 -0.281 0.000 2.395 198 L HA -0.022 4.317 4.340 -0.001 0.000 0.218 198 L C 0.927 177.647 176.870 -0.249 0.000 1.130 198 L CA 0.269 54.907 54.840 -0.338 0.000 0.826 198 L CB -0.576 41.356 42.059 -0.212 0.000 0.941 198 L HN 0.072 nan 8.230 nan 0.000 0.451 199 Q N 0.531 120.215 119.800 -0.194 0.000 2.373 199 Q HA 0.159 4.498 4.340 -0.001 0.000 0.255 199 Q C -2.048 173.857 176.000 -0.158 0.000 0.980 199 Q CA -1.937 53.784 55.803 -0.137 0.000 0.882 199 Q CB 0.597 29.279 28.738 -0.093 0.000 1.249 199 Q HN -0.074 nan 8.270 nan 0.000 0.438 200 P HA -0.114 nan 4.420 nan 0.000 0.263 200 P C 0.300 177.538 177.300 -0.104 0.000 1.168 200 P CA 1.320 64.360 63.100 -0.101 0.000 0.759 200 P CB 0.291 31.952 31.700 -0.065 0.000 0.782 201 G N 1.426 110.162 108.800 -0.106 0.000 2.179 201 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.260 201 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.260 201 G C 0.477 175.312 174.900 -0.109 0.000 0.977 201 G CA 0.352 45.399 45.100 -0.089 0.000 0.641 201 G HN 0.843 nan 8.290 nan 0.000 0.533 202 S N 0.042 115.640 115.700 -0.171 0.000 2.626 202 S HA 0.573 5.043 4.470 -0.001 0.000 0.257 202 S C -0.747 173.756 174.600 -0.162 0.000 1.288 202 S CA -0.208 57.873 58.200 -0.197 0.000 0.980 202 S CB 1.160 64.149 63.200 -0.351 0.000 0.975 202 S HN 0.010 nan 8.310 nan 0.000 0.577 203 P HA 0.118 nan 4.420 nan 0.000 0.242 203 P C 0.248 177.584 177.300 0.060 0.000 1.197 203 P CA 0.190 63.339 63.100 0.082 0.000 0.765 203 P CB -0.040 31.791 31.700 0.217 0.000 0.936 204 R N 1.593 121.866 120.500 -0.378 0.000 2.538 204 R HA 0.040 4.380 4.340 -0.001 0.000 0.282 204 R C 0.146 176.350 176.300 -0.161 0.000 1.009 204 R CA 0.365 56.162 56.100 -0.504 0.000 1.063 204 R CB 0.258 29.837 30.300 -1.202 0.000 0.945 204 R HN -0.081 nan 8.270 nan 0.000 0.414 205 K N 5.476 125.874 120.400 -0.003 0.000 2.098 205 K HA 0.392 4.712 4.320 -0.001 0.000 0.258 205 K C -2.192 174.404 176.600 -0.007 0.000 0.973 205 K CA -1.875 54.417 56.287 0.009 0.000 0.898 205 K CB 1.340 33.871 32.500 0.053 0.000 1.057 205 K HN 0.552 nan 8.250 nan 0.000 0.447 206 P HA 0.190 nan 4.420 nan 0.000 0.274 206 P C -2.524 174.763 177.300 -0.021 0.000 1.256 206 P CA -1.204 61.879 63.100 -0.028 0.000 0.795 206 P CB -0.426 31.244 31.700 -0.051 0.000 1.038 207 P HA 0.197 nan 4.420 nan 0.000 0.272 207 P C -2.302 174.977 177.300 -0.035 0.000 1.240 207 P CA -1.460 61.663 63.100 0.038 0.000 0.791 207 P CB -1.215 30.539 31.700 0.090 0.000 0.978 208 P HA 0.152 nan 4.420 nan 0.000 0.276 208 P C -0.663 176.647 177.300 0.018 0.000 1.235 208 P CA 0.198 63.275 63.100 -0.039 0.000 0.772 208 P CB 0.419 32.164 31.700 0.076 0.000 0.871 209 D N 0.839 121.266 120.400 0.044 0.000 2.494 209 D HA 0.134 4.774 4.640 -0.001 0.000 0.259 209 D C 1.024 177.349 176.300 0.041 0.000 1.109 209 D CA -0.722 53.298 54.000 0.033 0.000 1.040 209 D CB 0.540 41.356 40.800 0.025 0.000 1.175 209 D HN 0.188 nan 8.370 nan 0.000 0.584 210 E N -0.452 119.758 120.200 0.018 0.000 2.086 210 E HA -0.159 4.190 4.350 -0.001 0.000 0.200 210 E C 1.971 178.586 176.600 0.025 0.000 1.012 210 E CA 1.170 57.578 56.400 0.012 0.000 0.812 210 E CB -0.099 29.612 29.700 0.017 0.000 0.743 210 E HN 0.483 nan 8.360 nan 0.000 0.453 211 I N 0.135 120.730 120.570 0.043 0.000 2.226 211 I HA -0.272 3.898 4.170 -0.001 0.000 0.245 211 I C 2.423 178.574 176.117 0.057 0.000 1.100 211 I CA 1.154 62.481 61.300 0.046 0.000 1.374 211 I CB -1.016 37.013 38.000 0.048 0.000 1.057 211 I HN 0.183 nan 8.210 nan 0.000 0.413 212 Y N 1.536 121.809 120.300 -0.045 0.000 2.200 212 Y HA -0.174 4.376 4.550 -0.001 0.000 0.290 212 Y C 2.568 178.415 175.900 -0.089 0.000 1.137 212 Y CA 1.432 59.499 58.100 -0.055 0.000 1.163 212 Y CB -0.114 38.322 38.460 -0.040 0.000 0.988 212 Y HN -0.159 nan 8.280 nan 0.000 0.518 213 V N 0.746 120.550 119.914 -0.182 0.000 2.295 213 V HA -0.315 3.804 4.120 -0.001 0.000 0.246 213 V C 2.412 178.350 176.094 -0.260 0.000 1.049 213 V CA 2.313 64.397 62.300 -0.360 0.000 1.024 213 V CB -0.627 30.998 31.823 -0.331 0.000 0.648 213 V HN 0.325 nan 8.190 nan 0.000 0.447 214 R N -0.360 120.106 120.500 -0.055 0.000 2.073 214 R HA -0.149 4.190 4.340 -0.001 0.000 0.234 214 R C 2.477 178.768 176.300 -0.016 0.000 1.134 214 R CA 2.067 58.215 56.100 0.079 0.000 0.952 214 R CB -0.739 29.604 30.300 0.072 0.000 0.850 214 R HN 0.491 nan 8.270 nan 0.000 0.433 215 T N 0.279 114.763 114.554 -0.118 0.000 2.759 215 T HA -0.133 4.216 4.350 -0.001 0.000 0.269 215 T C 1.824 176.353 174.700 -0.285 0.000 1.042 215 T CA 1.479 63.483 62.100 -0.160 0.000 1.140 215 T CB -0.145 68.639 68.868 -0.140 0.000 0.864 215 T HN 0.012 nan 8.240 nan 0.000 0.455 216 V N -0.023 119.610 119.914 -0.469 0.000 2.358 216 V HA -0.154 3.966 4.120 -0.001 0.000 0.246 216 V C 1.973 177.927 176.094 -0.233 0.000 1.047 216 V CA 1.464 63.414 62.300 -0.584 0.000 1.035 216 V CB -0.812 30.605 31.823 -0.675 0.000 0.658 216 V HN 0.573 nan 8.190 nan 0.000 0.452 217 Y N 0.787 121.067 120.300 -0.034 0.000 2.097 217 Y HA -0.261 4.289 4.550 -0.001 0.000 0.282 217 Y C 2.755 178.652 175.900 -0.005 0.000 1.152 217 Y CA 1.668 59.786 58.100 0.031 0.000 1.136 217 Y CB -0.472 38.011 38.460 0.037 0.000 0.975 217 Y HN 0.274 nan 8.280 nan 0.000 0.498 218 N N 0.550 119.323 118.700 0.121 0.000 2.096 218 N HA -0.235 4.505 4.740 -0.001 0.000 0.195 218 N C 1.674 177.166 175.510 -0.030 0.000 1.017 218 N CA 1.836 54.906 53.050 0.033 0.000 0.870 218 N CB -0.610 37.877 38.487 -0.001 0.000 1.024 218 N HN 0.389 nan 8.380 nan 0.000 0.434 219 I N -0.829 119.661 120.570 -0.133 0.000 2.252 219 I HA -0.159 4.011 4.170 -0.001 0.000 0.245 219 I C 0.450 176.375 176.117 -0.319 0.000 1.102 219 I CA 0.611 61.745 61.300 -0.276 0.000 1.385 219 I CB -0.078 37.644 38.000 -0.464 0.000 1.064 219 I HN -0.087 nan 8.210 nan 0.000 0.414 220 F N 0.000 119.939 119.950 -0.018 0.000 2.286 220 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 220 F CA 0.000 58.002 58.000 0.004 0.000 1.383 220 F CB 0.000 38.986 39.000 -0.024 0.000 1.145 220 F HN 0.000 nan 8.300 nan 0.000 0.574