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 3es8_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKITDLELHA VGIPRHTGFV NKHVIVKIHT DEGLTGIGEM SDFSHLPLYS DATA SEQUENCE VDLHDLKQGL LSILLGQNPF DLMKINKELT DNFPETMYYY EKGSFIRNGI DATA SEQUENCE DNALHDLCAK YLDISVSDFL GGRVKEKIKV CYPIFRHRFS EEVESNLDVV DATA SEQUENCE RQKLEQGFDV FRLYVGKNLD ADEEFLSRVK EEFGSRVRIK SYDFSHLLNW DATA SEQUENCE KDAHRAIKRL TKYDLGLEMI ESPAPRNDFD GLYQLRLKTD YPISEHVWSF DATA SEQUENCE KQQQEMIKKD AIDIFNISPV FIGGLTSAKK AAYAAEVASK DVVLGTTQEL DATA SEQUENCE SVGTAAMAHL GCSLTNINHT SDPTGPELYV GDVVKNRVTY KDGYLYAPDR DATA SEQUENCE SVKGLGIELD ESLLAKYQVP DLSWDNVTVH QLQDRTA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.283 176.300 -0.028 0.000 1.140 1 M CA 0.000 55.268 55.300 -0.053 0.000 0.988 1 M CB 0.000 32.484 32.600 -0.193 0.000 1.302 2 K N 4.382 124.776 120.400 -0.008 0.000 2.527 2 K HA 0.753 5.075 4.320 0.002 0.000 0.260 2 K C -1.238 175.369 176.600 0.012 0.000 0.937 2 K CA -0.960 55.330 56.287 0.004 0.000 0.826 2 K CB 1.901 34.408 32.500 0.013 0.000 1.359 2 K HN 0.625 nan 8.250 nan 0.000 0.434 3 I N 2.640 123.217 120.570 0.012 0.000 2.648 3 I HA -0.037 4.134 4.170 0.002 0.000 0.284 3 I C 0.940 177.079 176.117 0.036 0.000 1.153 3 I CA 0.202 61.514 61.300 0.021 0.000 1.426 3 I CB 1.032 39.038 38.000 0.010 0.000 1.381 3 I HN 1.026 nan 8.210 nan 0.000 0.571 4 T N -0.597 113.992 114.554 0.058 0.000 2.954 4 T HA 0.228 4.580 4.350 0.002 0.000 0.252 4 T C 0.024 174.771 174.700 0.078 0.000 0.983 4 T CA -0.213 61.924 62.100 0.062 0.000 0.941 4 T CB 0.428 69.333 68.868 0.062 0.000 1.141 4 T HN 0.582 nan 8.240 nan 0.000 0.500 5 D N -0.434 120.032 120.400 0.111 0.000 2.622 5 D HA 0.642 5.283 4.640 0.002 0.000 0.255 5 D C -2.171 174.177 176.300 0.079 0.000 1.246 5 D CA -0.667 53.410 54.000 0.128 0.000 0.795 5 D CB 2.209 43.130 40.800 0.202 0.000 1.369 5 D HN 0.233 nan 8.370 nan 0.000 0.425 6 L N 0.457 121.709 121.223 0.047 0.000 2.434 6 L HA 0.686 5.028 4.340 0.002 0.000 0.260 6 L C -1.536 175.306 176.870 -0.048 0.000 0.983 6 L CA -0.193 54.618 54.840 -0.049 0.000 0.820 6 L CB 2.157 44.196 42.059 -0.034 0.000 1.361 6 L HN 0.428 nan 8.230 nan 0.000 0.410 7 E N 4.118 124.242 120.200 -0.127 0.000 2.272 7 E HA 0.598 4.949 4.350 0.002 0.000 0.269 7 E C -1.637 174.797 176.600 -0.278 0.000 0.877 7 E CA -0.606 55.679 56.400 -0.191 0.000 0.755 7 E CB 2.244 31.853 29.700 -0.151 0.000 1.192 7 E HN 0.555 nan 8.360 nan 0.000 0.422 8 L N 3.975 124.990 121.223 -0.346 0.000 2.342 8 L HA 0.407 4.748 4.340 0.002 0.000 0.276 8 L C -0.786 175.876 176.870 -0.346 0.000 0.997 8 L CA -0.761 53.921 54.840 -0.262 0.000 0.838 8 L CB 0.964 42.929 42.059 -0.157 0.000 1.224 8 L HN 0.435 nan 8.230 nan 0.000 0.416 9 H N 2.974 122.037 119.070 -0.011 0.000 2.581 9 H HA 0.475 5.032 4.556 0.002 0.000 0.308 9 H C -0.121 175.199 175.328 -0.015 0.000 1.040 9 H CA -0.466 55.577 56.048 -0.008 0.000 1.231 9 H CB 1.887 31.654 29.762 0.009 0.000 1.396 9 H HN 0.671 nan 8.280 nan 0.000 0.467 10 A N 3.659 126.512 122.820 0.056 0.000 2.331 10 A HA 0.533 4.854 4.320 0.002 0.000 0.283 10 A C 0.329 177.935 177.584 0.036 0.000 1.142 10 A CA -0.516 51.524 52.037 0.004 0.000 0.812 10 A CB 0.337 19.287 19.000 -0.084 0.000 1.074 10 A HN 0.509 nan 8.150 nan 0.000 0.497 11 V N -0.242 119.695 119.914 0.039 0.000 2.962 11 V HA 0.948 5.069 4.120 0.002 0.000 0.313 11 V C 0.074 176.181 176.094 0.022 0.000 1.099 11 V CA -0.199 62.135 62.300 0.057 0.000 0.971 11 V CB 1.660 33.525 31.823 0.069 0.000 1.028 11 V HN 1.368 nan 8.190 nan 0.000 0.430 12 G N 2.888 111.709 108.800 0.035 0.000 2.502 12 G HA2 0.739 4.700 3.960 0.002 0.000 0.311 12 G HA3 0.739 4.700 3.960 0.002 0.000 0.311 12 G C -1.049 173.837 174.900 -0.023 0.000 1.270 12 G CA -0.583 44.506 45.100 -0.017 0.000 0.948 12 G HN 0.801 nan 8.290 nan 0.000 0.487 13 I N 4.633 125.135 120.570 -0.114 0.000 2.468 13 I HA 0.308 4.479 4.170 0.002 0.000 0.284 13 I C -2.200 173.882 176.117 -0.059 0.000 1.038 13 I CA -2.276 58.876 61.300 -0.248 0.000 1.083 13 I CB 3.265 40.949 38.000 -0.527 0.000 1.223 13 I HN 0.304 nan 8.210 nan 0.000 0.443 14 P HA 0.285 nan 4.420 nan 0.000 0.274 14 P C -0.841 176.503 177.300 0.074 0.000 1.237 14 P CA -0.368 62.753 63.100 0.034 0.000 0.793 14 P CB 1.107 32.810 31.700 0.005 0.000 0.977 15 R N 0.047 120.579 120.500 0.053 0.000 2.691 15 R HA 0.324 4.665 4.340 0.002 0.000 0.259 15 R C 1.544 177.790 176.300 -0.090 0.000 1.048 15 R CA -0.601 55.462 56.100 -0.062 0.000 1.086 15 R CB 0.176 30.414 30.300 -0.103 0.000 1.166 15 R HN 0.553 nan 8.270 nan 0.000 0.526 16 H N -0.580 118.517 119.070 0.045 0.000 2.491 16 H HA -0.097 4.460 4.556 0.002 0.000 0.290 16 H C 1.663 177.022 175.328 0.052 0.000 1.050 16 H CA 1.880 57.965 56.048 0.062 0.000 1.309 16 H CB 0.218 30.030 29.762 0.084 0.000 1.392 16 H HN 0.667 nan 8.280 nan 0.000 0.554 17 T N -3.720 110.905 114.554 0.118 0.000 3.085 17 T HA 0.149 4.500 4.350 0.002 0.000 0.263 17 T C 1.963 176.685 174.700 0.036 0.000 1.127 17 T CA 0.630 62.765 62.100 0.058 0.000 1.103 17 T CB 0.130 68.961 68.868 -0.062 0.000 0.921 17 T HN 0.539 nan 8.240 nan 0.000 0.510 18 G N 0.665 109.489 108.800 0.039 0.000 2.213 18 G HA2 -0.213 3.749 3.960 0.002 0.000 0.236 18 G HA3 -0.213 3.749 3.960 0.002 0.000 0.236 18 G C -0.118 174.788 174.900 0.010 0.000 0.991 18 G CA -0.161 44.953 45.100 0.024 0.000 0.629 18 G HN 0.615 nan 8.290 nan 0.000 0.517 19 F N 2.055 121.929 119.950 -0.126 0.000 2.484 19 F HA 0.522 5.051 4.527 0.002 0.000 0.360 19 F C 0.543 176.288 175.800 -0.092 0.000 1.101 19 F CA -0.172 57.743 58.000 -0.141 0.000 1.251 19 F CB 1.152 40.001 39.000 -0.251 0.000 1.132 19 F HN 0.050 nan 8.300 nan 0.000 0.570 20 V N 6.806 126.438 119.914 -0.470 0.000 2.357 20 V HA 0.314 4.435 4.120 0.002 0.000 0.284 20 V C -0.304 175.654 176.094 -0.227 0.000 1.018 20 V CA -1.001 61.164 62.300 -0.226 0.000 0.841 20 V CB 1.170 32.860 31.823 -0.223 0.000 0.991 20 V HN 0.698 nan 8.190 nan 0.000 0.437 21 N N 3.907 122.603 118.700 -0.006 0.000 2.430 21 N HA 0.509 5.250 4.740 0.002 0.000 0.298 21 N C -0.776 174.556 175.510 -0.296 0.000 1.130 21 N CA -0.733 52.251 53.050 -0.110 0.000 0.894 21 N CB 2.497 40.982 38.487 -0.003 0.000 1.209 21 N HN 0.539 nan 8.380 nan 0.000 0.503 22 K N 1.245 121.395 120.400 -0.417 0.000 2.221 22 K HA 0.419 4.740 4.320 0.002 0.000 0.258 22 K C -0.685 175.674 176.600 -0.401 0.000 0.944 22 K CA -0.589 55.502 56.287 -0.327 0.000 0.823 22 K CB 1.559 33.890 32.500 -0.280 0.000 1.113 22 K HN 0.522 nan 8.250 nan 0.000 0.431 23 H N 0.017 119.068 119.070 -0.031 0.000 2.908 23 H HA 0.479 5.036 4.556 0.002 0.000 0.350 23 H C -0.960 174.412 175.328 0.072 0.000 1.217 23 H CA -1.026 55.050 56.048 0.047 0.000 1.168 23 H CB 2.088 31.791 29.762 -0.098 0.000 1.891 23 H HN 0.138 nan 8.280 nan 0.000 0.566 24 V N 2.838 122.919 119.914 0.278 0.000 2.525 24 V HA 0.160 4.282 4.120 0.002 0.000 0.299 24 V C -0.189 175.982 176.094 0.128 0.000 1.034 24 V CA -0.698 61.698 62.300 0.161 0.000 0.863 24 V CB 1.859 33.771 31.823 0.149 0.000 0.999 24 V HN 0.458 nan 8.190 nan 0.000 0.423 25 I N 5.358 125.992 120.570 0.107 0.000 2.395 25 I HA 0.393 4.564 4.170 0.002 0.000 0.289 25 I C 0.149 176.319 176.117 0.088 0.000 1.023 25 I CA -0.146 61.210 61.300 0.093 0.000 1.350 25 I CB 1.614 39.678 38.000 0.106 0.000 1.409 25 I HN 0.248 nan 8.210 nan 0.000 0.507 26 V N 7.311 127.255 119.914 0.049 0.000 2.547 26 V HA 0.451 4.573 4.120 0.002 0.000 0.299 26 V C 0.068 176.156 176.094 -0.009 0.000 1.040 26 V CA -0.871 61.432 62.300 0.005 0.000 0.913 26 V CB 2.055 33.874 31.823 -0.006 0.000 0.992 26 V HN 0.625 nan 8.190 nan 0.000 0.449 27 K N 4.440 124.794 120.400 -0.077 0.000 2.507 27 K HA 0.630 4.952 4.320 0.002 0.000 0.252 27 K C -1.449 174.948 176.600 -0.340 0.000 0.943 27 K CA -0.423 55.759 56.287 -0.175 0.000 0.808 27 K CB 2.207 34.615 32.500 -0.152 0.000 1.142 27 K HN 0.527 nan 8.250 nan 0.000 0.426 28 I N 4.094 124.487 120.570 -0.294 0.000 2.362 28 I HA 0.258 4.430 4.170 0.002 0.000 0.289 28 I C -0.149 175.812 176.117 -0.261 0.000 0.994 28 I CA -0.861 60.290 61.300 -0.249 0.000 1.158 28 I CB 0.880 38.815 38.000 -0.109 0.000 1.315 28 I HN 0.456 nan 8.210 nan 0.000 0.451 29 H N 3.857 122.936 119.070 0.015 0.000 2.483 29 H HA 0.533 5.091 4.556 0.002 0.000 0.338 29 H C 0.077 175.412 175.328 0.013 0.000 1.152 29 H CA -0.435 55.624 56.048 0.019 0.000 1.264 29 H CB 1.928 31.704 29.762 0.023 0.000 1.510 29 H HN 0.580 nan 8.280 nan 0.000 0.530 30 T N -2.099 112.547 114.554 0.154 0.000 2.910 30 T HA 0.124 4.475 4.350 0.002 0.000 0.287 30 T C 0.838 175.582 174.700 0.074 0.000 1.050 30 T CA -0.778 61.372 62.100 0.083 0.000 1.011 30 T CB 1.404 70.302 68.868 0.050 0.000 1.195 30 T HN 0.458 nan 8.240 nan 0.000 0.540 31 D N 0.028 120.459 120.400 0.052 0.000 2.144 31 D HA -0.123 4.518 4.640 0.002 0.000 0.200 31 D C 1.173 177.504 176.300 0.050 0.000 0.978 31 D CA 1.037 55.063 54.000 0.044 0.000 0.833 31 D CB -0.462 40.359 40.800 0.035 0.000 0.961 31 D HN 0.813 nan 8.370 nan 0.000 0.470 32 E N -0.132 120.108 120.200 0.066 0.000 2.485 32 E HA 0.229 4.580 4.350 0.002 0.000 0.194 32 E C 1.126 177.776 176.600 0.084 0.000 1.098 32 E CA 0.292 56.743 56.400 0.085 0.000 0.878 32 E CB -0.135 29.647 29.700 0.135 0.000 0.939 32 E HN 0.514 nan 8.360 nan 0.000 0.503 33 G N 1.448 110.291 108.800 0.071 0.000 2.205 33 G HA2 -0.323 3.639 3.960 0.002 0.000 0.261 33 G HA3 -0.323 3.639 3.960 0.002 0.000 0.261 33 G C 0.268 175.223 174.900 0.091 0.000 0.980 33 G CA -0.046 45.093 45.100 0.064 0.000 0.632 33 G HN 0.314 nan 8.290 nan 0.000 0.533 34 L N 1.696 122.988 121.223 0.114 0.000 2.367 34 L HA 0.506 4.847 4.340 0.002 0.000 0.275 34 L C 0.263 177.209 176.870 0.126 0.000 1.129 34 L CA 0.238 55.152 54.840 0.124 0.000 0.839 34 L CB 1.082 43.239 42.059 0.164 0.000 1.133 34 L HN 0.156 nan 8.230 nan 0.000 0.453 35 T N 2.724 117.353 114.554 0.124 0.000 2.841 35 T HA 0.545 4.896 4.350 0.002 0.000 0.283 35 T C 0.024 174.752 174.700 0.047 0.000 1.000 35 T CA -0.509 61.663 62.100 0.120 0.000 0.977 35 T CB 1.723 70.727 68.868 0.226 0.000 0.979 35 T HN 0.717 nan 8.240 nan 0.000 0.446 36 G N 2.026 110.823 108.800 -0.005 0.000 2.388 36 G HA2 0.719 4.681 3.960 0.002 0.000 0.330 36 G HA3 0.719 4.681 3.960 0.002 0.000 0.330 36 G C -0.496 174.393 174.900 -0.018 0.000 1.142 36 G CA -0.876 44.217 45.100 -0.011 0.000 0.908 36 G HN 0.901 nan 8.290 nan 0.000 0.473 37 I N 0.092 120.665 120.570 0.006 0.000 2.603 37 I HA 0.973 5.144 4.170 0.002 0.000 0.300 37 I C 0.252 176.379 176.117 0.017 0.000 1.017 37 I CA -0.994 60.313 61.300 0.011 0.000 1.098 37 I CB 2.427 40.444 38.000 0.028 0.000 1.279 37 I HN 0.645 nan 8.210 nan 0.000 0.437 38 G N 3.392 112.201 108.800 0.015 0.000 2.866 38 G HA2 0.581 4.542 3.960 0.002 0.000 0.289 38 G HA3 0.581 4.542 3.960 0.002 0.000 0.289 38 G C -2.021 172.889 174.900 0.015 0.000 1.396 38 G CA -0.574 44.536 45.100 0.017 0.000 0.848 38 G HN 0.830 nan 8.290 nan 0.000 0.515 39 E N -0.235 119.970 120.200 0.008 0.000 2.278 39 E HA 0.393 4.744 4.350 0.002 0.000 0.272 39 E C -0.928 175.673 176.600 0.002 0.000 0.890 39 E CA -0.557 55.846 56.400 0.005 0.000 0.770 39 E CB 1.575 31.257 29.700 -0.031 0.000 1.212 39 E HN 0.375 nan 8.360 nan 0.000 0.415 40 M N 3.154 122.785 119.600 0.052 0.000 2.206 40 M HA 0.253 4.734 4.480 0.002 0.000 0.353 40 M C -0.513 175.755 176.300 -0.053 0.000 1.242 40 M CA -0.364 54.950 55.300 0.025 0.000 1.179 40 M CB 1.009 33.762 32.600 0.254 0.000 1.374 40 M HN 0.275 nan 8.290 nan 0.000 0.427 41 S N 1.793 117.380 115.700 -0.189 0.000 2.548 41 S HA 0.078 4.550 4.470 0.002 0.000 0.277 41 S C 0.115 174.432 174.600 -0.471 0.000 1.315 41 S CA -0.493 57.623 58.200 -0.140 0.000 1.050 41 S CB 0.545 63.653 63.200 -0.154 0.000 0.918 41 S HN 0.764 nan 8.310 nan 0.000 0.497 42 D N 0.649 120.860 120.400 -0.315 0.000 3.301 42 D HA -0.196 4.445 4.640 0.002 0.000 0.220 42 D C -0.363 175.615 176.300 -0.537 0.000 1.173 42 D CA 0.362 54.041 54.000 -0.535 0.000 0.974 42 D CB -1.001 39.626 40.800 -0.289 0.000 0.853 42 D HN 0.555 nan 8.370 nan 0.000 0.396 43 F N 0.393 120.151 119.950 -0.320 0.000 2.811 43 F HA 0.054 4.582 4.527 0.002 0.000 0.301 43 F C 2.031 177.750 175.800 -0.135 0.000 1.151 43 F CA 0.333 58.303 58.000 -0.049 0.000 1.412 43 F CB 0.317 39.270 39.000 -0.078 0.000 1.113 43 F HN 0.093 nan 8.300 nan 0.000 0.579 44 S N 0.254 115.852 115.700 -0.171 0.000 3.544 44 S HA 0.065 4.536 4.470 0.002 0.000 0.227 44 S C -0.148 174.477 174.600 0.041 0.000 1.387 44 S CA 0.081 58.139 58.200 -0.237 0.000 1.182 44 S CB -0.936 62.150 63.200 -0.190 0.000 1.243 44 S HN 0.207 nan 8.310 nan 0.000 0.467 45 H N 0.443 119.690 119.070 0.296 0.000 2.797 45 H HA 0.336 4.893 4.556 0.002 0.000 0.372 45 H C 0.016 175.483 175.328 0.232 0.000 1.168 45 H CA -0.938 55.127 56.048 0.028 0.000 1.163 45 H CB 1.017 30.409 29.762 -0.617 0.000 1.778 45 H HN 0.092 nan 8.280 nan 0.000 0.551 46 L N 3.164 124.512 121.223 0.208 0.000 2.492 46 L HA 0.061 4.402 4.340 0.002 0.000 0.280 46 L C -1.716 175.300 176.870 0.242 0.000 1.240 46 L CA -0.925 53.980 54.840 0.110 0.000 0.831 46 L CB -0.519 41.602 42.059 0.103 0.000 1.100 46 L HN 0.399 nan 8.230 nan 0.000 0.505 47 P HA -0.001 nan 4.420 nan 0.000 0.274 47 P C -0.087 177.004 177.300 -0.349 0.000 1.237 47 P CA -0.632 62.309 63.100 -0.266 0.000 0.793 47 P CB 0.869 32.293 31.700 -0.460 0.000 0.977 48 L N 3.716 124.695 121.223 -0.407 0.000 2.511 48 L HA 0.145 4.486 4.340 0.002 0.000 0.239 48 L C -0.646 176.119 176.870 -0.176 0.000 1.400 48 L CA -0.042 54.415 54.840 -0.638 0.000 1.226 48 L CB -1.974 39.708 42.059 -0.629 0.000 1.475 48 L HN 0.272 nan 8.230 nan 0.000 0.428 49 Y N -1.020 119.423 120.300 0.238 0.000 2.625 49 Y HA 0.843 5.395 4.550 0.002 0.000 0.338 49 Y C -0.672 175.503 175.900 0.458 0.000 1.123 49 Y CA -1.646 56.636 58.100 0.303 0.000 1.046 49 Y CB 0.521 39.066 38.460 0.143 0.000 1.299 49 Y HN 0.094 nan 8.280 nan 0.000 0.464 50 S N 0.265 116.316 115.700 0.585 0.000 2.568 50 S HA 0.796 5.268 4.470 0.002 0.000 0.293 50 S C -1.309 173.411 174.600 0.199 0.000 1.089 50 S CA -0.860 57.524 58.200 0.307 0.000 0.945 50 S CB 1.652 64.894 63.200 0.070 0.000 1.077 50 S HN 0.728 nan 8.310 nan 0.000 0.485 51 V N 2.360 122.323 119.914 0.081 0.000 2.546 51 V HA 0.271 4.393 4.120 0.002 0.000 0.284 51 V C 0.315 176.364 176.094 -0.075 0.000 1.050 51 V CA -0.527 61.787 62.300 0.024 0.000 0.981 51 V CB 1.126 32.959 31.823 0.017 0.000 0.990 51 V HN 0.996 nan 8.190 nan 0.000 0.474 52 D N 3.932 124.309 120.400 -0.038 0.000 2.338 52 D HA 0.123 4.764 4.640 0.002 0.000 0.255 52 D C 0.912 177.141 176.300 -0.118 0.000 1.237 52 D CA 0.089 54.051 54.000 -0.062 0.000 0.883 52 D CB 1.204 42.009 40.800 0.008 0.000 1.087 52 D HN 0.469 nan 8.370 nan 0.000 0.485 53 L N 3.969 125.034 121.223 -0.263 0.000 2.217 53 L HA -0.128 4.214 4.340 0.002 0.000 0.211 53 L C 2.078 178.797 176.870 -0.252 0.000 1.107 53 L CA 0.442 55.110 54.840 -0.286 0.000 0.783 53 L CB -0.292 41.550 42.059 -0.362 0.000 0.919 53 L HN 0.512 nan 8.230 nan 0.000 0.442 54 H N -0.647 118.405 119.070 -0.031 0.000 2.326 54 H HA -0.182 4.376 4.556 0.002 0.000 0.301 54 H C 1.752 177.077 175.328 -0.005 0.000 1.081 54 H CA 1.883 57.919 56.048 -0.019 0.000 1.334 54 H CB -0.205 29.547 29.762 -0.016 0.000 1.385 54 H HN 0.372 nan 8.280 nan 0.000 0.504 55 D N 0.639 121.101 120.400 0.104 0.000 2.097 55 D HA -0.129 4.513 4.640 0.002 0.000 0.195 55 D C 2.274 178.610 176.300 0.060 0.000 0.989 55 D CA 0.442 54.484 54.000 0.071 0.000 0.827 55 D CB -0.127 40.707 40.800 0.056 0.000 0.966 55 D HN 0.078 nan 8.370 nan 0.000 0.456 56 L N 0.979 122.227 121.223 0.041 0.000 2.079 56 L HA -0.144 4.197 4.340 0.002 0.000 0.210 56 L C 2.169 179.072 176.870 0.055 0.000 1.081 56 L CA 1.835 56.713 54.840 0.063 0.000 0.752 56 L CB -0.674 41.398 42.059 0.021 0.000 0.896 56 L HN 0.020 nan 8.230 nan 0.000 0.433 57 K N -1.421 118.992 120.400 0.022 0.000 2.057 57 K HA -0.212 4.110 4.320 0.002 0.000 0.207 57 K C 2.049 178.675 176.600 0.043 0.000 1.049 57 K CA 1.438 57.737 56.287 0.021 0.000 0.931 57 K CB -0.045 32.461 32.500 0.010 0.000 0.714 57 K HN 0.386 nan 8.250 nan 0.000 0.440 58 Q N -0.130 119.701 119.800 0.051 0.000 2.050 58 Q HA -0.105 4.237 4.340 0.002 0.000 0.202 58 Q C 2.239 178.274 176.000 0.058 0.000 0.980 58 Q CA 1.790 57.622 55.803 0.049 0.000 0.840 58 Q CB -0.771 27.994 28.738 0.046 0.000 0.898 58 Q HN 0.536 nan 8.270 nan 0.000 0.424 59 G N 1.161 110.007 108.800 0.076 0.000 2.459 59 G HA2 -0.227 3.734 3.960 0.002 0.000 0.217 59 G HA3 -0.227 3.734 3.960 0.002 0.000 0.217 59 G C 1.601 176.575 174.900 0.123 0.000 1.183 59 G CA 0.811 45.969 45.100 0.097 0.000 0.776 59 G HN 0.271 nan 8.290 nan 0.000 0.552 60 L N -0.195 121.110 121.223 0.137 0.000 2.093 60 L HA 0.047 4.388 4.340 0.002 0.000 0.208 60 L C 2.899 179.815 176.870 0.075 0.000 1.085 60 L CA 0.365 55.278 54.840 0.121 0.000 0.755 60 L CB -0.377 41.729 42.059 0.078 0.000 0.904 60 L HN 0.166 nan 8.230 nan 0.000 0.435 61 L N -0.697 120.559 121.223 0.056 0.000 2.083 61 L HA -0.237 4.104 4.340 0.002 0.000 0.209 61 L C 2.897 179.793 176.870 0.044 0.000 1.083 61 L CA 1.465 56.330 54.840 0.042 0.000 0.752 61 L CB -0.337 41.745 42.059 0.038 0.000 0.899 61 L HN 0.324 nan 8.230 nan 0.000 0.433 62 S N 0.062 115.790 115.700 0.048 0.000 2.383 62 S HA -0.178 4.293 4.470 0.002 0.000 0.229 62 S C 1.872 176.498 174.600 0.043 0.000 1.030 62 S CA 1.178 59.403 58.200 0.041 0.000 1.002 62 S CB -0.091 63.132 63.200 0.037 0.000 0.829 62 S HN 0.311 nan 8.310 nan 0.000 0.467 63 I N 0.826 121.432 120.570 0.059 0.000 2.400 63 I HA 0.022 4.194 4.170 0.002 0.000 0.248 63 I C 2.239 178.387 176.117 0.051 0.000 1.109 63 I CA 0.899 62.236 61.300 0.062 0.000 1.425 63 I CB -1.242 36.817 38.000 0.098 0.000 1.094 63 I HN 0.345 nan 8.210 nan 0.000 0.425 64 L N 0.302 121.554 121.223 0.048 0.000 2.209 64 L HA 0.031 4.372 4.340 0.002 0.000 0.207 64 L C 0.961 177.848 176.870 0.028 0.000 1.094 64 L CA -0.148 54.712 54.840 0.034 0.000 0.790 64 L CB -0.256 41.819 42.059 0.027 0.000 0.932 64 L HN 0.127 nan 8.230 nan 0.000 0.447 65 L N 1.733 122.974 121.223 0.030 0.000 2.667 65 L HA 0.091 4.433 4.340 0.002 0.000 0.278 65 L C 1.162 178.047 176.870 0.026 0.000 1.217 65 L CA 1.379 56.236 54.840 0.029 0.000 0.935 65 L CB -0.033 42.044 42.059 0.030 0.000 1.193 65 L HN 0.380 nan 8.230 nan 0.000 0.493 66 G N 2.348 111.163 108.800 0.024 0.000 2.199 66 G HA2 -0.243 3.719 3.960 0.002 0.000 0.254 66 G HA3 -0.243 3.719 3.960 0.002 0.000 0.254 66 G C 0.423 175.335 174.900 0.021 0.000 0.982 66 G CA 0.257 45.370 45.100 0.022 0.000 0.632 66 G HN 0.667 nan 8.290 nan 0.000 0.529 67 Q N 0.315 120.128 119.800 0.021 0.000 2.394 67 Q HA 0.203 4.544 4.340 0.002 0.000 0.248 67 Q C 0.276 176.288 176.000 0.019 0.000 0.992 67 Q CA -0.190 55.627 55.803 0.022 0.000 0.888 67 Q CB 0.787 29.539 28.738 0.024 0.000 1.257 67 Q HN 0.537 nan 8.270 nan 0.000 0.462 68 N N 2.866 121.584 118.700 0.032 0.000 2.408 68 N HA 0.071 4.812 4.740 0.002 0.000 0.257 68 N C -1.569 173.969 175.510 0.047 0.000 1.064 68 N CA -1.582 51.498 53.050 0.049 0.000 0.952 68 N CB 0.883 39.414 38.487 0.073 0.000 1.093 68 N HN 0.273 nan 8.380 nan 0.000 0.490 69 P HA -0.180 nan 4.420 nan 0.000 0.222 69 P C 0.507 177.687 177.300 -0.200 0.000 1.142 69 P CA 1.202 64.228 63.100 -0.123 0.000 0.788 69 P CB -0.017 31.554 31.700 -0.215 0.000 0.767 70 F N 0.368 120.292 119.950 -0.044 0.000 2.710 70 F HA 0.028 4.556 4.527 0.002 0.000 0.298 70 F C 1.115 176.933 175.800 0.030 0.000 1.137 70 F CA 0.583 58.592 58.000 0.015 0.000 1.444 70 F CB -0.473 38.531 39.000 0.007 0.000 1.111 70 F HN -0.189 nan 8.300 nan 0.000 0.580 71 D N 1.345 121.828 120.400 0.139 0.000 2.688 71 D HA 0.110 4.751 4.640 0.002 0.000 0.228 71 D C 1.670 178.000 176.300 0.051 0.000 1.116 71 D CA 0.253 54.309 54.000 0.094 0.000 1.023 71 D CB 0.057 40.902 40.800 0.074 0.000 1.100 71 D HN 0.274 nan 8.370 nan 0.000 0.487 72 L N 0.083 121.327 121.223 0.036 0.000 2.056 72 L HA -0.170 4.172 4.340 0.002 0.000 0.207 72 L C 2.358 179.249 176.870 0.034 0.000 1.078 72 L CA 0.751 55.595 54.840 0.005 0.000 0.749 72 L CB -0.280 41.749 42.059 -0.049 0.000 0.901 72 L HN 0.238 nan 8.230 nan 0.000 0.433 73 M N -0.003 119.622 119.600 0.043 0.000 2.067 73 M HA -0.228 4.253 4.480 0.002 0.000 0.260 73 M C 2.298 178.632 176.300 0.057 0.000 1.069 73 M CA 1.718 57.050 55.300 0.053 0.000 1.117 73 M CB -1.030 31.601 32.600 0.051 0.000 1.334 73 M HN 0.185 nan 8.290 nan 0.000 0.407 74 K N 0.630 121.062 120.400 0.053 0.000 2.009 74 K HA -0.147 4.174 4.320 0.002 0.000 0.210 74 K C 1.928 178.559 176.600 0.052 0.000 1.049 74 K CA 1.512 57.830 56.287 0.051 0.000 0.929 74 K CB -0.201 32.328 32.500 0.047 0.000 0.714 74 K HN 0.238 nan 8.250 nan 0.000 0.440 75 I N 1.465 122.064 120.570 0.049 0.000 2.226 75 I HA -0.294 3.877 4.170 0.002 0.000 0.245 75 I C 2.183 178.338 176.117 0.063 0.000 1.100 75 I CA 1.069 62.399 61.300 0.050 0.000 1.374 75 I CB -0.420 37.602 38.000 0.036 0.000 1.057 75 I HN 0.311 nan 8.210 nan 0.000 0.413 76 N N 0.882 119.620 118.700 0.064 0.000 2.244 76 N HA -0.201 4.541 4.740 0.002 0.000 0.183 76 N C 1.829 177.388 175.510 0.082 0.000 1.016 76 N CA 1.058 54.153 53.050 0.075 0.000 0.866 76 N CB -0.047 38.489 38.487 0.081 0.000 0.980 76 N HN 0.244 nan 8.380 nan 0.000 0.430 77 K N 1.878 122.324 120.400 0.077 0.000 2.025 77 K HA -0.063 4.258 4.320 0.002 0.000 0.207 77 K C 1.659 178.302 176.600 0.071 0.000 1.049 77 K CA 1.324 57.655 56.287 0.074 0.000 0.933 77 K CB -0.132 32.407 32.500 0.066 0.000 0.714 77 K HN 0.173 nan 8.250 nan 0.000 0.438 78 E N 0.126 120.368 120.200 0.069 0.000 2.153 78 E HA -0.155 4.197 4.350 0.002 0.000 0.194 78 E C 2.024 178.686 176.600 0.103 0.000 0.988 78 E CA 1.182 57.623 56.400 0.069 0.000 0.811 78 E CB -0.121 29.617 29.700 0.062 0.000 0.746 78 E HN 0.270 nan 8.360 nan 0.000 0.466 79 L N 0.503 121.807 121.223 0.136 0.000 2.056 79 L HA -0.161 4.181 4.340 0.002 0.000 0.207 79 L C 2.543 179.570 176.870 0.263 0.000 1.078 79 L CA 1.228 56.209 54.840 0.235 0.000 0.749 79 L CB -0.483 41.672 42.059 0.160 0.000 0.901 79 L HN 0.141 nan 8.230 nan 0.000 0.433 80 T N -1.167 113.474 114.554 0.144 0.000 2.821 80 T HA -0.155 4.196 4.350 0.002 0.000 0.267 80 T C 1.404 176.150 174.700 0.075 0.000 1.046 80 T CA 1.272 63.435 62.100 0.105 0.000 1.139 80 T CB -0.223 68.676 68.868 0.051 0.000 0.871 80 T HN 0.288 nan 8.240 nan 0.000 0.454 81 D N 1.292 121.724 120.400 0.053 0.000 2.178 81 D HA -0.042 4.600 4.640 0.002 0.000 0.201 81 D C 1.804 178.072 176.300 -0.054 0.000 0.980 81 D CA 1.022 55.027 54.000 0.009 0.000 0.842 81 D CB -0.378 40.429 40.800 0.011 0.000 0.948 81 D HN 0.368 nan 8.370 nan 0.000 0.472 82 N N -1.193 117.451 118.700 -0.094 0.000 2.392 82 N HA 0.049 4.790 4.740 0.002 0.000 0.177 82 N C -0.293 174.759 175.510 -0.763 0.000 1.066 82 N CA 0.238 53.054 53.050 -0.390 0.000 0.895 82 N CB 0.351 38.573 38.487 -0.442 0.000 0.988 82 N HN 0.033 nan 8.380 nan 0.000 0.457 83 F N 0.144 120.104 119.950 0.016 0.000 2.584 83 F HA 0.404 4.932 4.527 0.002 0.000 0.328 83 F C -2.436 173.368 175.800 0.007 0.000 1.407 83 F CA -2.422 55.588 58.000 0.016 0.000 1.145 83 F CB 0.993 40.004 39.000 0.019 0.000 1.440 83 F HN -0.292 nan 8.300 nan 0.000 0.580 84 P HA -0.049 nan 4.420 nan 0.000 0.266 84 P C -0.018 177.326 177.300 0.074 0.000 1.186 84 P CA 0.295 63.430 63.100 0.059 0.000 0.767 84 P CB 0.679 32.398 31.700 0.032 0.000 0.820 85 E N 0.623 120.852 120.200 0.048 0.000 2.360 85 E HA 0.076 4.427 4.350 0.002 0.000 0.269 85 E C 0.753 177.408 176.600 0.093 0.000 1.022 85 E CA 0.381 56.814 56.400 0.055 0.000 0.887 85 E CB 0.353 30.059 29.700 0.010 0.000 0.990 85 E HN 0.502 nan 8.360 nan 0.000 0.426 86 T N 0.395 115.021 114.554 0.120 0.000 3.044 86 T HA 0.136 4.488 4.350 0.002 0.000 0.260 86 T C 0.941 175.733 174.700 0.154 0.000 1.019 86 T CA -0.286 61.888 62.100 0.123 0.000 0.921 86 T CB 0.063 68.999 68.868 0.114 0.000 1.053 86 T HN 0.551 nan 8.240 nan 0.000 0.533 87 M N 0.015 119.753 119.600 0.231 0.000 2.899 87 M HA -0.165 4.316 4.480 0.002 0.000 0.195 87 M C -0.831 175.496 176.300 0.046 0.000 0.603 87 M CA 0.533 56.032 55.300 0.332 0.000 0.712 87 M CB -1.902 30.864 32.600 0.277 0.000 2.569 87 M HN 0.660 nan 8.290 nan 0.000 0.406 88 Y N -0.331 119.798 120.300 -0.285 0.000 2.393 88 Y HA 0.381 4.932 4.550 0.002 0.000 0.341 88 Y C 0.456 175.915 175.900 -0.736 0.000 0.988 88 Y CA -1.116 56.629 58.100 -0.592 0.000 1.078 88 Y CB 0.642 38.932 38.460 -0.282 0.000 1.203 88 Y HN 0.198 nan 8.280 nan 0.000 0.453 89 Y N 4.610 123.714 120.300 -1.995 0.000 2.114 89 Y HA -0.250 4.301 4.550 0.002 0.000 0.282 89 Y C 0.151 175.371 175.900 -1.133 0.000 1.165 89 Y CA 2.038 59.151 58.100 -1.645 0.000 1.148 89 Y CB -0.356 36.943 38.460 -1.936 0.000 0.972 89 Y HN 0.648 nan 8.280 nan 0.000 0.504 90 Y N 1.083 120.623 120.300 -1.267 0.000 2.833 90 Y HA 0.300 4.852 4.550 0.002 0.000 0.339 90 Y C 0.098 175.793 175.900 -0.342 0.000 1.032 90 Y CA -1.188 56.591 58.100 -0.535 0.000 1.450 90 Y CB -0.739 37.521 38.460 -0.334 0.000 1.296 90 Y HN -0.030 nan 8.280 nan 0.000 0.535 91 E N 1.380 121.467 120.200 -0.189 0.000 2.328 91 E HA 0.042 4.393 4.350 0.002 0.000 0.265 91 E C 0.692 176.915 176.600 -0.628 0.000 1.057 91 E CA 0.234 56.572 56.400 -0.103 0.000 0.916 91 E CB 0.626 30.336 29.700 0.017 0.000 0.993 91 E HN 0.374 nan 8.360 nan 0.000 0.446 92 K N 2.966 123.081 120.400 -0.475 0.000 2.211 92 K HA -0.115 4.206 4.320 0.002 0.000 0.204 92 K C 1.678 178.091 176.600 -0.313 0.000 1.047 92 K CA 1.103 57.047 56.287 -0.572 0.000 0.935 92 K CB 0.023 32.591 32.500 0.113 0.000 0.728 92 K HN 0.666 nan 8.250 nan 0.000 0.452 93 G N 0.563 109.294 108.800 -0.116 0.000 2.443 93 G HA2 -0.205 3.756 3.960 0.002 0.000 0.219 93 G HA3 -0.205 3.756 3.960 0.002 0.000 0.219 93 G C 1.451 176.264 174.900 -0.145 0.000 1.131 93 G CA 0.573 45.656 45.100 -0.029 0.000 0.775 93 G HN 0.169 nan 8.290 nan 0.000 0.547 94 S N 0.648 116.239 115.700 -0.182 0.000 2.371 94 S HA 0.002 4.473 4.470 0.002 0.000 0.224 94 S C 1.972 176.576 174.600 0.007 0.000 1.029 94 S CA 0.705 58.861 58.200 -0.073 0.000 0.978 94 S CB -0.297 62.906 63.200 0.004 0.000 0.833 94 S HN 0.300 nan 8.310 nan 0.000 0.466 95 F N 1.816 121.670 119.950 -0.159 0.000 2.126 95 F HA -0.007 4.521 4.527 0.002 0.000 0.299 95 F C 2.068 177.731 175.800 -0.228 0.000 1.096 95 F CA -0.124 57.693 58.000 -0.305 0.000 1.255 95 F CB -1.409 37.194 39.000 -0.662 0.000 0.997 95 F HN 0.165 nan 8.300 nan 0.000 0.479 96 I N 0.002 120.562 120.570 -0.018 0.000 2.127 96 I HA -0.306 3.865 4.170 0.002 0.000 0.241 96 I C 2.604 178.626 176.117 -0.159 0.000 1.075 96 I CA 1.389 62.637 61.300 -0.086 0.000 1.334 96 I CB -0.455 37.368 38.000 -0.295 0.000 1.040 96 I HN 0.040 nan 8.210 nan 0.000 0.405 97 R N 0.407 120.787 120.500 -0.199 0.000 2.096 97 R HA -0.208 4.134 4.340 0.002 0.000 0.235 97 R C 2.097 178.373 176.300 -0.039 0.000 1.127 97 R CA 1.858 57.886 56.100 -0.120 0.000 0.968 97 R CB -0.649 29.610 30.300 -0.069 0.000 0.861 97 R HN 0.408 nan 8.270 nan 0.000 0.440 98 N N 0.329 119.016 118.700 -0.021 0.000 2.043 98 N HA -0.139 4.602 4.740 0.002 0.000 0.193 98 N C 1.908 177.415 175.510 -0.006 0.000 1.037 98 N CA 1.856 54.902 53.050 -0.006 0.000 0.851 98 N CB -0.485 37.994 38.487 -0.014 0.000 1.027 98 N HN 0.196 nan 8.380 nan 0.000 0.422 99 G N 0.411 109.206 108.800 -0.008 0.000 2.450 99 G HA2 -0.163 3.798 3.960 0.002 0.000 0.220 99 G HA3 -0.163 3.798 3.960 0.002 0.000 0.220 99 G C 1.363 176.266 174.900 0.005 0.000 1.130 99 G CA 0.811 45.914 45.100 0.004 0.000 0.760 99 G HN 0.295 nan 8.290 nan 0.000 0.557 100 I N 1.219 121.785 120.570 -0.006 0.000 2.277 100 I HA -0.047 4.124 4.170 0.002 0.000 0.243 100 I C 2.267 178.400 176.117 0.027 0.000 1.094 100 I CA 1.403 62.702 61.300 -0.002 0.000 1.393 100 I CB -0.992 37.000 38.000 -0.014 0.000 1.078 100 I HN 0.189 nan 8.210 nan 0.000 0.417 101 D N 1.304 121.732 120.400 0.046 0.000 2.144 101 D HA -0.200 4.441 4.640 0.002 0.000 0.200 101 D C 1.904 178.320 176.300 0.194 0.000 0.978 101 D CA 1.544 55.611 54.000 0.111 0.000 0.833 101 D CB -0.118 40.750 40.800 0.113 0.000 0.961 101 D HN 0.541 nan 8.370 nan 0.000 0.470 102 N N -0.373 118.389 118.700 0.104 0.000 2.331 102 N HA -0.099 4.642 4.740 0.002 0.000 0.180 102 N C 1.859 177.432 175.510 0.105 0.000 1.019 102 N CA 0.754 53.861 53.050 0.096 0.000 0.881 102 N CB -0.135 38.362 38.487 0.017 0.000 0.972 102 N HN 0.153 nan 8.380 nan 0.000 0.435 103 A N 1.600 124.457 122.820 0.061 0.000 1.968 103 A HA 0.062 4.384 4.320 0.002 0.000 0.217 103 A C 2.270 179.865 177.584 0.019 0.000 1.169 103 A CA 0.498 52.553 52.037 0.029 0.000 0.638 103 A CB -0.535 18.464 19.000 -0.002 0.000 0.812 103 A HN 0.258 nan 8.150 nan 0.000 0.446 104 L N -1.657 119.582 121.223 0.026 0.000 2.093 104 L HA -0.165 4.177 4.340 0.002 0.000 0.208 104 L C 2.503 179.330 176.870 -0.071 0.000 1.085 104 L CA 1.356 56.168 54.840 -0.046 0.000 0.755 104 L CB -0.589 41.435 42.059 -0.058 0.000 0.904 104 L HN 0.450 nan 8.230 nan 0.000 0.435 105 H N -0.940 118.133 119.070 0.005 0.000 2.357 105 H HA -0.195 4.363 4.556 0.002 0.000 0.301 105 H C 1.926 177.251 175.328 -0.006 0.000 1.082 105 H CA 1.841 57.934 56.048 0.075 0.000 1.342 105 H CB -0.011 29.811 29.762 0.100 0.000 1.389 105 H HN 0.286 nan 8.280 nan 0.000 0.511 106 D N 0.095 120.553 120.400 0.098 0.000 2.097 106 D HA -0.151 4.490 4.640 0.002 0.000 0.195 106 D C 2.262 178.547 176.300 -0.026 0.000 0.989 106 D CA 0.786 54.803 54.000 0.029 0.000 0.827 106 D CB -0.236 40.584 40.800 0.034 0.000 0.966 106 D HN 0.303 nan 8.370 nan 0.000 0.456 107 L N -0.180 121.011 121.223 -0.053 0.000 1.989 107 L HA -0.229 4.113 4.340 0.002 0.000 0.211 107 L C 2.367 179.148 176.870 -0.149 0.000 1.071 107 L CA 1.485 56.277 54.840 -0.080 0.000 0.749 107 L CB -0.327 41.669 42.059 -0.105 0.000 0.890 107 L HN 0.302 nan 8.230 nan 0.000 0.431 108 C N -0.487 118.606 119.300 -0.345 0.000 2.429 108 C HA -0.153 4.308 4.460 0.002 0.000 0.277 108 C C 3.046 177.805 174.990 -0.385 0.000 1.262 108 C CA 0.692 59.323 59.018 -0.646 0.000 1.733 108 C CB -1.258 25.832 27.740 -1.083 0.000 2.010 108 C HN 0.715 nan 8.230 nan 0.000 0.483 109 A N 0.581 123.203 122.820 -0.329 0.000 1.877 109 A HA -0.196 4.126 4.320 0.002 0.000 0.216 109 A C 2.156 179.692 177.584 -0.081 0.000 1.186 109 A CA 1.682 53.586 52.037 -0.223 0.000 0.620 109 A CB -0.481 18.448 19.000 -0.119 0.000 0.822 109 A HN 0.682 nan 8.150 nan 0.000 0.443 110 K N -1.745 118.636 120.400 -0.031 0.000 2.063 110 K HA -0.191 4.131 4.320 0.002 0.000 0.208 110 K C 1.963 178.591 176.600 0.047 0.000 1.048 110 K CA 1.761 58.055 56.287 0.013 0.000 0.928 110 K CB -0.420 32.100 32.500 0.033 0.000 0.713 110 K HN 0.574 nan 8.250 nan 0.000 0.442 111 Y N 1.479 121.762 120.300 -0.027 0.000 2.165 111 Y HA -0.183 4.369 4.550 0.002 0.000 0.286 111 Y C 1.528 177.449 175.900 0.035 0.000 1.155 111 Y CA 1.476 59.598 58.100 0.036 0.000 1.164 111 Y CB -0.013 38.526 38.460 0.132 0.000 0.978 111 Y HN -0.037 nan 8.280 nan 0.000 0.513 112 L N -0.042 121.207 121.223 0.045 0.000 2.592 112 L HA 0.062 4.403 4.340 0.002 0.000 0.227 112 L C 0.378 177.205 176.870 -0.071 0.000 1.127 112 L CA 0.769 55.583 54.840 -0.044 0.000 0.884 112 L CB -0.363 41.706 42.059 0.017 0.000 1.065 112 L HN 0.137 nan 8.230 nan 0.000 0.457 113 D N 1.480 121.842 120.400 -0.063 0.000 2.716 113 D HA -0.199 4.442 4.640 0.002 0.000 0.239 113 D C -0.304 175.979 176.300 -0.028 0.000 1.125 113 D CA 0.755 54.727 54.000 -0.047 0.000 0.681 113 D CB -0.861 39.903 40.800 -0.059 0.000 1.070 113 D HN 0.539 nan 8.370 nan 0.000 0.432 114 I N -4.102 116.451 120.570 -0.028 0.000 3.174 114 I HA 0.626 4.798 4.170 0.002 0.000 0.313 114 I C 0.021 176.127 176.117 -0.019 0.000 1.155 114 I CA -1.125 60.168 61.300 -0.012 0.000 0.977 114 I CB 1.918 39.917 38.000 -0.001 0.000 1.248 114 I HN -0.009 nan 8.210 nan 0.000 0.453 115 S N 1.116 116.814 115.700 -0.003 0.000 2.584 115 S HA 0.283 4.754 4.470 0.002 0.000 0.273 115 S C 0.930 175.475 174.600 -0.093 0.000 1.311 115 S CA -0.525 57.651 58.200 -0.041 0.000 1.034 115 S CB 1.450 64.664 63.200 0.023 0.000 0.939 115 S HN 0.513 nan 8.310 nan 0.000 0.513 116 V N 4.709 124.460 119.914 -0.272 0.000 2.688 116 V HA -0.124 3.997 4.120 0.002 0.000 0.256 116 V C 2.546 178.589 176.094 -0.085 0.000 1.084 116 V CA 2.193 64.391 62.300 -0.171 0.000 1.103 116 V CB -1.025 30.616 31.823 -0.303 0.000 0.688 116 V HN 0.925 nan 8.190 nan 0.000 0.480 117 S N -0.062 115.532 115.700 -0.177 0.000 2.359 117 S HA -0.223 4.248 4.470 0.002 0.000 0.224 117 S C 1.627 176.304 174.600 0.128 0.000 1.035 117 S CA 1.664 59.921 58.200 0.095 0.000 1.018 117 S CB -0.371 62.962 63.200 0.223 0.000 0.876 117 S HN 0.645 nan 8.310 nan 0.000 0.448 118 D N -0.367 120.108 120.400 0.125 0.000 2.378 118 D HA 0.043 4.685 4.640 0.002 0.000 0.227 118 D C 0.870 177.328 176.300 0.263 0.000 1.012 118 D CA 0.378 54.471 54.000 0.155 0.000 0.905 118 D CB -0.079 40.792 40.800 0.118 0.000 0.895 118 D HN 0.438 nan 8.370 nan 0.000 0.532 119 F N 0.001 119.989 119.950 0.063 0.000 2.678 119 F HA 0.195 4.723 4.527 0.002 0.000 0.305 119 F C 1.302 177.179 175.800 0.129 0.000 1.090 119 F CA -0.027 58.030 58.000 0.096 0.000 1.272 119 F CB 0.581 39.638 39.000 0.095 0.000 1.060 119 F HN -0.176 nan 8.300 nan 0.000 0.576 120 L N -0.560 120.749 121.223 0.143 0.000 2.906 120 L HA 0.415 4.756 4.340 0.002 0.000 0.255 120 L C 1.223 178.149 176.870 0.093 0.000 1.166 120 L CA 0.651 55.533 54.840 0.070 0.000 0.977 120 L CB 0.634 42.737 42.059 0.075 0.000 1.313 120 L HN 0.246 nan 8.230 nan 0.000 0.549 121 G N -0.660 108.201 108.800 0.101 0.000 2.192 121 G HA2 -0.003 3.959 3.960 0.002 0.000 0.193 121 G HA3 -0.003 3.959 3.960 0.002 0.000 0.193 121 G C 0.602 175.554 174.900 0.087 0.000 0.999 121 G CA -0.269 44.888 45.100 0.095 0.000 0.659 121 G HN 0.756 nan 8.290 nan 0.000 0.503 122 G N -0.416 108.443 108.800 0.099 0.000 2.508 122 G HA2 0.190 4.151 3.960 0.002 0.000 0.220 122 G HA3 0.190 4.151 3.960 0.002 0.000 0.220 122 G C -0.496 174.456 174.900 0.087 0.000 1.287 122 G CA 0.099 45.253 45.100 0.090 0.000 0.916 122 G HN 0.957 nan 8.290 nan 0.000 0.574 123 R N -0.778 119.764 120.500 0.069 0.000 2.637 123 R HA 0.651 4.993 4.340 0.002 0.000 0.291 123 R C 0.607 176.932 176.300 0.041 0.000 0.963 123 R CA -0.376 55.760 56.100 0.059 0.000 0.901 123 R CB 1.600 31.933 30.300 0.055 0.000 1.160 123 R HN 0.515 nan 8.270 nan 0.000 0.457 124 V N 1.411 121.345 119.914 0.034 0.000 3.455 124 V HA 0.075 4.196 4.120 0.002 0.000 0.250 124 V C 0.316 176.417 176.094 0.012 0.000 1.230 124 V CA 0.981 63.295 62.300 0.023 0.000 1.105 124 V CB 0.147 31.986 31.823 0.027 0.000 0.850 124 V HN 0.724 nan 8.190 nan 0.000 0.461 125 K N -1.157 119.248 120.400 0.008 0.000 2.578 125 K HA 0.490 4.812 4.320 0.002 0.000 0.287 125 K C -0.520 176.067 176.600 -0.022 0.000 1.010 125 K CA -0.716 55.563 56.287 -0.013 0.000 0.889 125 K CB 1.466 33.956 32.500 -0.017 0.000 1.514 125 K HN -0.283 nan 8.250 nan 0.000 0.424 126 E N 0.486 120.653 120.200 -0.055 0.000 2.460 126 E HA 0.084 4.435 4.350 0.002 0.000 0.200 126 E C -0.534 175.977 176.600 -0.147 0.000 1.011 126 E CA 0.534 56.900 56.400 -0.057 0.000 0.912 126 E CB 0.570 30.257 29.700 -0.021 0.000 0.953 126 E HN 0.583 nan 8.360 nan 0.000 0.494 127 K N 0.523 120.791 120.400 -0.220 0.000 2.556 127 K HA 0.589 4.910 4.320 0.002 0.000 0.274 127 K C -0.620 175.924 176.600 -0.093 0.000 0.966 127 K CA -0.893 55.198 56.287 -0.326 0.000 0.865 127 K CB 1.787 33.779 32.500 -0.845 0.000 1.444 127 K HN -0.045 nan 8.250 nan 0.000 0.433 128 I N -1.516 119.052 120.570 -0.003 0.000 2.545 128 I HA 0.511 4.683 4.170 0.002 0.000 0.292 128 I C -0.910 175.258 176.117 0.085 0.000 1.040 128 I CA -1.095 60.251 61.300 0.078 0.000 1.068 128 I CB 2.069 40.089 38.000 0.034 0.000 1.251 128 I HN 0.544 nan 8.210 nan 0.000 0.424 129 K N 5.054 125.445 120.400 -0.016 0.000 2.401 129 K HA 0.435 4.756 4.320 0.002 0.000 0.278 129 K C -0.498 176.026 176.600 -0.127 0.000 1.018 129 K CA -0.041 56.039 56.287 -0.345 0.000 0.981 129 K CB 0.763 33.022 32.500 -0.402 0.000 0.933 129 K HN 0.636 nan 8.250 nan 0.000 0.477 130 V N 1.067 120.926 119.914 -0.092 0.000 3.156 130 V HA 0.754 4.876 4.120 0.002 0.000 0.311 130 V C -0.714 175.378 176.094 -0.004 0.000 1.208 130 V CA -0.884 61.431 62.300 0.024 0.000 1.063 130 V CB 1.322 33.251 31.823 0.176 0.000 1.098 130 V HN 1.014 nan 8.190 nan 0.000 0.452 131 C N -0.047 119.240 119.300 -0.022 0.000 2.802 131 C HA 0.811 5.272 4.460 0.002 0.000 0.307 131 C C -0.775 174.110 174.990 -0.176 0.000 1.222 131 C CA -0.822 58.137 59.018 -0.098 0.000 1.580 131 C CB 0.784 28.469 27.740 -0.092 0.000 2.119 131 C HN 1.109 nan 8.230 nan 0.000 0.479 132 Y N 3.850 123.873 120.300 -0.462 0.000 2.308 132 Y HA 0.633 5.185 4.550 0.002 0.000 0.329 132 Y C -2.127 173.657 175.900 -0.194 0.000 1.111 132 Y CA -1.879 55.926 58.100 -0.491 0.000 1.179 132 Y CB 1.573 39.561 38.460 -0.786 0.000 1.201 132 Y HN 0.643 nan 8.280 nan 0.000 0.483 133 P HA 0.215 nan 4.420 nan 0.000 0.284 133 P C -1.174 175.874 177.300 -0.420 0.000 1.253 133 P CA -0.199 62.611 63.100 -0.484 0.000 0.800 133 P CB 1.888 33.156 31.700 -0.720 0.000 0.961 134 I N 3.952 124.322 120.570 -0.333 0.000 2.390 134 I HA 0.290 4.461 4.170 0.002 0.000 0.283 134 I C 0.215 176.117 176.117 -0.357 0.000 1.016 134 I CA -0.760 60.373 61.300 -0.278 0.000 1.151 134 I CB -0.080 37.754 38.000 -0.278 0.000 1.293 134 I HN 0.173 nan 8.210 nan 0.000 0.458 135 F N 4.899 124.816 119.950 -0.056 0.000 2.496 135 F HA 0.262 4.790 4.527 0.002 0.000 0.344 135 F C 1.337 177.012 175.800 -0.209 0.000 1.155 135 F CA -0.422 57.533 58.000 -0.074 0.000 1.302 135 F CB 0.347 39.231 39.000 -0.195 0.000 1.159 135 F HN 0.419 nan 8.300 nan 0.000 0.595 136 R N 0.935 121.458 120.500 0.040 0.000 2.640 136 R HA 0.112 4.454 4.340 0.002 0.000 0.270 136 R C -1.379 174.842 176.300 -0.133 0.000 1.024 136 R CA -0.383 55.700 56.100 -0.028 0.000 1.085 136 R CB -0.099 30.219 30.300 0.031 0.000 0.963 136 R HN 0.554 nan 8.270 nan 0.000 0.426 137 H N 1.751 120.753 119.070 -0.113 0.000 2.580 137 H HA 0.243 4.800 4.556 0.002 0.000 0.322 137 H C 0.382 175.612 175.328 -0.164 0.000 1.082 137 H CA -0.667 55.322 56.048 -0.097 0.000 1.383 137 H CB 1.508 31.214 29.762 -0.094 0.000 1.450 137 H HN 0.567 nan 8.280 nan 0.000 0.505 138 R N 1.998 122.414 120.500 -0.140 0.000 2.307 138 R HA 0.195 4.537 4.340 0.002 0.000 0.200 138 R C -0.610 175.137 176.300 -0.923 0.000 0.893 138 R CA 0.294 56.058 56.100 -0.561 0.000 1.042 138 R CB 0.656 30.500 30.300 -0.760 0.000 1.059 138 R HN 0.356 nan 8.270 nan 0.000 0.530 139 F N -1.713 118.253 119.950 0.026 0.000 2.588 139 F HA 0.277 4.806 4.527 0.003 0.000 0.310 139 F C 1.146 176.979 175.800 0.056 0.000 1.082 139 F CA -0.911 57.104 58.000 0.025 0.000 0.929 139 F CB 1.896 40.903 39.000 0.011 0.000 1.254 139 F HN -0.318 nan 8.300 nan 0.000 0.455 140 S N 0.203 116.024 115.700 0.202 0.000 2.419 140 S HA -0.151 4.321 4.470 0.002 0.000 0.235 140 S C 1.679 176.367 174.600 0.147 0.000 1.019 140 S CA 1.446 59.721 58.200 0.126 0.000 0.982 140 S CB -0.286 62.960 63.200 0.077 0.000 0.789 140 S HN 0.722 nan 8.310 nan 0.000 0.490 141 E N 1.392 121.692 120.200 0.166 0.000 2.478 141 E HA -0.101 4.251 4.350 0.002 0.000 0.198 141 E C 0.882 177.562 176.600 0.134 0.000 1.046 141 E CA 0.568 57.038 56.400 0.116 0.000 0.870 141 E CB -0.309 29.427 29.700 0.061 0.000 0.818 141 E HN 0.621 nan 8.360 nan 0.000 0.527 142 E N 0.737 121.058 120.200 0.203 0.000 2.447 142 E HA 0.018 4.369 4.350 0.002 0.000 0.195 142 E C 1.946 178.702 176.600 0.260 0.000 1.028 142 E CA 0.077 56.589 56.400 0.186 0.000 0.876 142 E CB 0.337 30.133 29.700 0.160 0.000 0.885 142 E HN 0.023 nan 8.360 nan 0.000 0.500 143 V N 1.446 121.560 119.914 0.332 0.000 2.233 143 V HA -0.284 3.838 4.120 0.002 0.000 0.247 143 V C 2.265 178.519 176.094 0.267 0.000 1.050 143 V CA 2.049 64.561 62.300 0.353 0.000 1.010 143 V CB -0.393 31.535 31.823 0.175 0.000 0.637 143 V HN 0.176 nan 8.190 nan 0.000 0.444 144 E N 0.281 120.578 120.200 0.162 0.000 2.086 144 E HA -0.244 4.107 4.350 0.002 0.000 0.200 144 E C 2.509 179.184 176.600 0.125 0.000 1.012 144 E CA 1.908 58.378 56.400 0.117 0.000 0.812 144 E CB -0.674 29.072 29.700 0.076 0.000 0.743 144 E HN 0.484 nan 8.360 nan 0.000 0.453 145 S N -0.437 115.333 115.700 0.117 0.000 2.359 145 S HA -0.181 4.291 4.470 0.002 0.000 0.224 145 S C 1.701 176.371 174.600 0.116 0.000 1.035 145 S CA 1.759 60.017 58.200 0.097 0.000 1.018 145 S CB -0.448 62.796 63.200 0.074 0.000 0.876 145 S HN 0.403 nan 8.310 nan 0.000 0.448 146 N N 0.360 119.151 118.700 0.152 0.000 2.381 146 N HA 0.058 4.800 4.740 0.002 0.000 0.182 146 N C 1.642 177.312 175.510 0.267 0.000 1.025 146 N CA 0.813 53.964 53.050 0.168 0.000 0.888 146 N CB -0.137 38.405 38.487 0.091 0.000 0.965 146 N HN 0.359 nan 8.380 nan 0.000 0.438 147 L N 0.591 121.976 121.223 0.271 0.000 2.109 147 L HA -0.126 4.215 4.340 0.002 0.000 0.207 147 L C 1.481 178.437 176.870 0.143 0.000 1.086 147 L CA 0.866 55.826 54.840 0.201 0.000 0.760 147 L CB -0.213 41.936 42.059 0.150 0.000 0.910 147 L HN 0.184 nan 8.230 nan 0.000 0.437 148 D N -0.374 120.096 120.400 0.116 0.000 2.144 148 D HA -0.141 4.500 4.640 0.002 0.000 0.199 148 D C 2.291 178.624 176.300 0.055 0.000 0.984 148 D CA 1.094 55.146 54.000 0.086 0.000 0.834 148 D CB -0.053 40.787 40.800 0.067 0.000 0.955 148 D HN 0.133 nan 8.370 nan 0.000 0.465 149 V N 0.946 120.888 119.914 0.047 0.000 2.295 149 V HA -0.216 3.905 4.120 0.002 0.000 0.246 149 V C 2.734 178.795 176.094 -0.055 0.000 1.049 149 V CA 1.067 63.370 62.300 0.006 0.000 1.024 149 V CB -0.622 31.241 31.823 0.067 0.000 0.648 149 V HN 0.039 nan 8.190 nan 0.000 0.447 150 V N 0.009 119.835 119.914 -0.146 0.000 2.233 150 V HA -0.326 3.795 4.120 0.002 0.000 0.247 150 V C 2.582 178.523 176.094 -0.255 0.000 1.050 150 V CA 2.622 64.633 62.300 -0.482 0.000 1.010 150 V CB -0.790 30.579 31.823 -0.756 0.000 0.637 150 V HN 0.476 nan 8.190 nan 0.000 0.444 151 R N -0.372 120.093 120.500 -0.060 0.000 2.096 151 R HA -0.272 4.069 4.340 0.002 0.000 0.240 151 R C 2.485 178.849 176.300 0.106 0.000 1.139 151 R CA 2.386 58.596 56.100 0.184 0.000 0.952 151 R CB -0.351 30.146 30.300 0.328 0.000 0.854 151 R HN 0.674 nan 8.270 nan 0.000 0.436 152 Q N -0.109 119.724 119.800 0.054 0.000 2.046 152 Q HA -0.169 4.173 4.340 0.002 0.000 0.200 152 Q C 1.487 177.499 176.000 0.019 0.000 0.975 152 Q CA 1.448 57.267 55.803 0.027 0.000 0.836 152 Q CB 0.155 28.886 28.738 -0.012 0.000 0.896 152 Q HN 0.136 nan 8.270 nan 0.000 0.428 153 K N 0.619 121.015 120.400 -0.006 0.000 2.097 153 K HA -0.123 4.198 4.320 0.002 0.000 0.205 153 K C 2.108 178.813 176.600 0.175 0.000 1.050 153 K CA 0.577 56.869 56.287 0.008 0.000 0.938 153 K CB -0.624 31.715 32.500 -0.268 0.000 0.718 153 K HN 0.253 nan 8.250 nan 0.000 0.442 154 L N 2.103 123.454 121.223 0.214 0.000 2.042 154 L HA -0.161 4.180 4.340 0.002 0.000 0.210 154 L C 2.227 179.162 176.870 0.109 0.000 1.076 154 L CA 1.936 56.880 54.840 0.174 0.000 0.749 154 L CB -0.576 41.544 42.059 0.102 0.000 0.893 154 L HN 0.289 nan 8.230 nan 0.000 0.432 155 E N -0.927 119.333 120.200 0.101 0.000 2.153 155 E HA -0.259 4.092 4.350 0.002 0.000 0.194 155 E C 1.973 178.607 176.600 0.056 0.000 0.988 155 E CA 1.196 57.642 56.400 0.078 0.000 0.811 155 E CB -0.098 29.647 29.700 0.074 0.000 0.746 155 E HN 0.723 nan 8.360 nan 0.000 0.466 156 Q N -1.365 118.476 119.800 0.068 0.000 2.444 156 Q HA 0.096 4.437 4.340 0.002 0.000 0.206 156 Q C 1.006 176.992 176.000 -0.024 0.000 0.948 156 Q CA 0.490 56.326 55.803 0.056 0.000 0.946 156 Q CB 0.876 29.683 28.738 0.116 0.000 1.027 156 Q HN 0.480 nan 8.270 nan 0.000 0.513 157 G N -0.020 108.753 108.800 -0.045 0.000 2.336 157 G HA2 -0.205 3.757 3.960 0.002 0.000 0.194 157 G HA3 -0.205 3.757 3.960 0.002 0.000 0.194 157 G C -0.217 174.513 174.900 -0.284 0.000 0.999 157 G CA -0.765 44.232 45.100 -0.172 0.000 0.669 157 G HN 0.233 nan 8.290 nan 0.000 0.482 158 F N 3.253 123.131 119.950 -0.120 0.000 2.434 158 F HA 0.384 4.912 4.527 0.002 0.000 0.358 158 F C 1.301 176.916 175.800 -0.307 0.000 1.136 158 F CA -0.046 57.788 58.000 -0.278 0.000 1.157 158 F CB 1.028 39.747 39.000 -0.469 0.000 1.167 158 F HN 0.182 nan 8.300 nan 0.000 0.539 159 D N 1.144 121.489 120.400 -0.092 0.000 2.349 159 D HA 0.052 4.694 4.640 0.002 0.000 0.214 159 D C -0.003 176.293 176.300 -0.007 0.000 1.063 159 D CA 0.464 54.464 54.000 -0.001 0.000 0.847 159 D CB 0.161 40.969 40.800 0.014 0.000 0.933 159 D HN 0.174 nan 8.370 nan 0.000 0.513 160 V N 0.835 120.635 119.914 -0.189 0.000 2.540 160 V HA 0.491 4.612 4.120 0.002 0.000 0.302 160 V C -0.735 175.161 176.094 -0.329 0.000 1.035 160 V CA -0.768 61.464 62.300 -0.113 0.000 0.873 160 V CB 1.419 33.186 31.823 -0.094 0.000 0.992 160 V HN -0.070 nan 8.190 nan 0.000 0.428 161 F N 2.690 122.645 119.950 0.009 0.000 2.740 161 F HA 0.858 5.386 4.527 0.002 0.000 0.357 161 F C 0.224 175.993 175.800 -0.051 0.000 1.141 161 F CA -1.136 56.865 58.000 0.000 0.000 1.044 161 F CB 1.874 40.895 39.000 0.035 0.000 1.430 161 F HN 0.485 nan 8.300 nan 0.000 0.518 162 R N 0.613 121.181 120.500 0.114 0.000 2.668 162 R HA 0.794 5.135 4.340 0.002 0.000 0.272 162 R C -2.412 173.816 176.300 -0.120 0.000 1.019 162 R CA -0.951 55.114 56.100 -0.058 0.000 0.894 162 R CB 2.053 32.234 30.300 -0.198 0.000 1.228 162 R HN 0.580 nan 8.270 nan 0.000 0.460 163 L N 2.172 123.337 121.223 -0.097 0.000 2.362 163 L HA 0.488 4.830 4.340 0.002 0.000 0.275 163 L C -1.547 175.176 176.870 -0.246 0.000 0.998 163 L CA -0.721 54.036 54.840 -0.138 0.000 0.820 163 L CB 1.474 43.540 42.059 0.013 0.000 1.270 163 L HN 0.612 nan 8.230 nan 0.000 0.415 164 Y N 4.783 124.979 120.300 -0.174 0.000 2.336 164 Y HA 0.523 5.074 4.550 0.002 0.000 0.335 164 Y C 0.496 176.279 175.900 -0.195 0.000 1.046 164 Y CA 0.118 58.125 58.100 -0.156 0.000 1.198 164 Y CB 1.188 39.587 38.460 -0.101 0.000 1.182 164 Y HN 0.534 nan 8.280 nan 0.000 0.502 165 V N -0.236 119.568 119.914 -0.184 0.000 3.119 165 V HA 0.996 5.117 4.120 0.002 0.000 0.311 165 V C 0.509 176.447 176.094 -0.260 0.000 1.259 165 V CA -0.266 61.854 62.300 -0.300 0.000 1.067 165 V CB 1.512 33.002 31.823 -0.556 0.000 1.123 165 V HN 0.859 nan 8.190 nan 0.000 0.463 166 G N 0.117 108.837 108.800 -0.134 0.000 2.352 166 G HA2 -0.204 3.758 3.960 0.002 0.000 0.204 166 G HA3 -0.204 3.758 3.960 0.002 0.000 0.204 166 G C 0.727 175.687 174.900 0.100 0.000 1.004 166 G CA 0.422 45.600 45.100 0.130 0.000 0.648 166 G HN 0.789 nan 8.290 nan 0.000 0.491 167 K N -0.215 120.197 120.400 0.021 0.000 2.211 167 K HA 0.123 4.444 4.320 0.002 0.000 0.201 167 K C 0.551 177.110 176.600 -0.068 0.000 1.052 167 K CA 0.755 57.030 56.287 -0.020 0.000 0.973 167 K CB 0.185 32.640 32.500 -0.076 0.000 0.766 167 K HN 0.211 nan 8.250 nan 0.000 0.466 168 N N 0.901 119.556 118.700 -0.076 0.000 2.675 168 N HA 0.117 4.858 4.740 0.002 0.000 0.254 168 N C 0.345 175.816 175.510 -0.064 0.000 1.224 168 N CA -0.044 52.953 53.050 -0.088 0.000 0.777 168 N CB 0.654 39.055 38.487 -0.143 0.000 1.256 168 N HN -0.039 nan 8.380 nan 0.000 0.531 169 L N 0.522 121.725 121.223 -0.033 0.000 2.189 169 L HA -0.164 4.177 4.340 0.002 0.000 0.214 169 L C 1.247 178.090 176.870 -0.044 0.000 1.097 169 L CA 1.056 55.879 54.840 -0.028 0.000 0.764 169 L CB -0.015 42.051 42.059 0.012 0.000 0.900 169 L HN 0.374 nan 8.230 nan 0.000 0.436 170 D N 0.201 120.577 120.400 -0.040 0.000 2.097 170 D HA -0.121 4.520 4.640 0.002 0.000 0.197 170 D C 2.267 178.526 176.300 -0.069 0.000 0.984 170 D CA 1.524 55.502 54.000 -0.037 0.000 0.826 170 D CB 0.021 40.808 40.800 -0.022 0.000 0.973 170 D HN 0.315 nan 8.370 nan 0.000 0.460 171 A N 1.289 124.058 122.820 -0.085 0.000 1.930 171 A HA -0.167 4.154 4.320 0.002 0.000 0.217 171 A C 1.803 179.233 177.584 -0.257 0.000 1.175 171 A CA 1.483 53.440 52.037 -0.132 0.000 0.627 171 A CB -0.295 18.661 19.000 -0.074 0.000 0.815 171 A HN 0.021 nan 8.150 nan 0.000 0.443 172 D N -0.373 119.901 120.400 -0.210 0.000 2.087 172 D HA -0.194 4.447 4.640 0.002 0.000 0.192 172 D C 1.852 178.015 176.300 -0.228 0.000 0.993 172 D CA 1.731 55.586 54.000 -0.243 0.000 0.828 172 D CB -0.533 40.140 40.800 -0.212 0.000 0.968 172 D HN 0.692 nan 8.370 nan 0.000 0.448 173 E N 0.582 120.673 120.200 -0.181 0.000 2.118 173 E HA -0.213 4.138 4.350 0.002 0.000 0.195 173 E C 1.961 178.388 176.600 -0.288 0.000 0.992 173 E CA 1.059 57.346 56.400 -0.188 0.000 0.804 173 E CB 0.086 29.784 29.700 -0.003 0.000 0.741 173 E HN 0.287 nan 8.360 nan 0.000 0.458 174 E N -0.485 119.601 120.200 -0.189 0.000 2.051 174 E HA -0.212 4.140 4.350 0.002 0.000 0.192 174 E C 1.872 178.344 176.600 -0.213 0.000 0.991 174 E CA 1.148 57.448 56.400 -0.167 0.000 0.799 174 E CB -0.235 29.402 29.700 -0.104 0.000 0.748 174 E HN 0.331 nan 8.360 nan 0.000 0.449 175 F N 1.493 121.214 119.950 -0.382 0.000 2.069 175 F HA -0.218 4.310 4.527 0.002 0.000 0.298 175 F C 2.006 177.614 175.800 -0.320 0.000 1.113 175 F CA 1.574 59.362 58.000 -0.354 0.000 1.214 175 F CB -0.426 38.258 39.000 -0.526 0.000 0.978 175 F HN -0.007 nan 8.300 nan 0.000 0.474 176 L N -0.433 120.533 121.223 -0.428 0.000 2.043 176 L HA -0.283 4.058 4.340 0.002 0.000 0.212 176 L C 2.814 179.237 176.870 -0.745 0.000 1.075 176 L CA 1.704 56.184 54.840 -0.600 0.000 0.752 176 L CB -1.130 40.555 42.059 -0.623 0.000 0.891 176 L HN 0.314 nan 8.230 nan 0.000 0.432 177 S N -0.487 114.700 115.700 -0.855 0.000 2.356 177 S HA -0.166 4.306 4.470 0.002 0.000 0.223 177 S C 2.230 176.663 174.600 -0.278 0.000 1.032 177 S CA 1.039 58.922 58.200 -0.528 0.000 1.005 177 S CB -0.074 62.943 63.200 -0.304 0.000 0.867 177 S HN 0.274 nan 8.310 nan 0.000 0.449 178 R N 0.665 120.984 120.500 -0.301 0.000 2.096 178 R HA 0.008 4.349 4.340 0.002 0.000 0.235 178 R C 2.318 178.486 176.300 -0.221 0.000 1.127 178 R CA 1.145 57.109 56.100 -0.225 0.000 0.968 178 R CB -1.479 28.700 30.300 -0.202 0.000 0.861 178 R HN 0.417 nan 8.270 nan 0.000 0.440 179 V N 1.506 121.204 119.914 -0.360 0.000 2.237 179 V HA -0.249 3.872 4.120 0.002 0.000 0.245 179 V C 2.607 178.703 176.094 0.003 0.000 1.046 179 V CA 1.901 64.091 62.300 -0.183 0.000 1.007 179 V CB -0.508 31.027 31.823 -0.481 0.000 0.638 179 V HN 0.318 nan 8.190 nan 0.000 0.445 180 K N 0.190 120.550 120.400 -0.067 0.000 2.044 180 K HA -0.323 3.998 4.320 0.002 0.000 0.210 180 K C 2.177 178.785 176.600 0.014 0.000 1.049 180 K CA 2.354 58.657 56.287 0.026 0.000 0.927 180 K CB -0.221 32.327 32.500 0.080 0.000 0.713 180 K HN 0.525 nan 8.250 nan 0.000 0.443 181 E N 0.931 121.111 120.200 -0.033 0.000 2.070 181 E HA -0.262 4.090 4.350 0.002 0.000 0.197 181 E C 1.843 178.378 176.600 -0.108 0.000 1.004 181 E CA 2.191 58.557 56.400 -0.056 0.000 0.805 181 E CB -0.124 29.531 29.700 -0.076 0.000 0.744 181 E HN 0.496 nan 8.360 nan 0.000 0.451 182 E N -1.895 118.195 120.200 -0.183 0.000 2.140 182 E HA -0.033 4.319 4.350 0.002 0.000 0.191 182 E C 1.190 177.457 176.600 -0.555 0.000 0.973 182 E CA 0.649 56.794 56.400 -0.424 0.000 0.829 182 E CB -0.006 29.290 29.700 -0.674 0.000 0.781 182 E HN 0.403 nan 8.360 nan 0.000 0.466 183 F N -0.204 119.708 119.950 -0.064 0.000 2.704 183 F HA 0.338 4.867 4.527 0.002 0.000 0.304 183 F C 1.476 177.267 175.800 -0.015 0.000 1.094 183 F CA 0.236 58.215 58.000 -0.035 0.000 1.275 183 F CB 0.514 39.490 39.000 -0.041 0.000 1.073 183 F HN 0.164 nan 8.300 nan 0.000 0.586 184 G N 1.413 110.286 108.800 0.122 0.000 2.611 184 G HA2 -0.417 3.545 3.960 0.002 0.000 0.301 184 G HA3 -0.417 3.545 3.960 0.002 0.000 0.301 184 G C 1.201 176.166 174.900 0.109 0.000 1.233 184 G CA 0.823 45.976 45.100 0.088 0.000 0.993 184 G HN 0.545 nan 8.290 nan 0.000 0.553 185 S N 0.349 116.103 115.700 0.091 0.000 2.631 185 S HA 0.194 4.666 4.470 0.002 0.000 0.217 185 S C 1.889 176.546 174.600 0.095 0.000 0.958 185 S CA 0.978 59.229 58.200 0.085 0.000 0.920 185 S CB 0.191 63.430 63.200 0.065 0.000 0.776 185 S HN 0.704 nan 8.310 nan 0.000 0.517 186 R N 1.077 121.653 120.500 0.127 0.000 2.115 186 R HA 0.072 4.413 4.340 0.002 0.000 0.230 186 R C 0.851 177.221 176.300 0.117 0.000 1.111 186 R CA 1.177 57.358 56.100 0.135 0.000 0.976 186 R CB -0.372 30.047 30.300 0.198 0.000 0.870 186 R HN 0.562 nan 8.270 nan 0.000 0.445 187 V N -1.374 118.604 119.914 0.106 0.000 2.667 187 V HA 0.542 4.663 4.120 0.002 0.000 0.308 187 V C -0.476 175.678 176.094 0.101 0.000 1.048 187 V CA -1.142 61.208 62.300 0.083 0.000 0.928 187 V CB 2.192 33.951 31.823 -0.106 0.000 1.004 187 V HN 0.023 nan 8.190 nan 0.000 0.444 188 R N 3.323 123.912 120.500 0.149 0.000 2.670 188 R HA 0.723 5.064 4.340 0.002 0.000 0.289 188 R C -1.188 175.212 176.300 0.165 0.000 0.965 188 R CA -0.786 55.383 56.100 0.114 0.000 0.899 188 R CB 2.453 32.794 30.300 0.067 0.000 1.173 188 R HN 0.807 nan 8.270 nan 0.000 0.456 189 I N 3.834 124.468 120.570 0.107 0.000 2.464 189 I HA 0.110 4.281 4.170 0.002 0.000 0.277 189 I C 0.880 176.970 176.117 -0.045 0.000 1.040 189 I CA -0.436 60.931 61.300 0.111 0.000 1.153 189 I CB 1.501 39.618 38.000 0.196 0.000 1.274 189 I HN 0.590 nan 8.210 nan 0.000 0.469 190 K N 3.517 123.888 120.400 -0.048 0.000 2.442 190 K HA 0.033 4.354 4.320 0.002 0.000 0.198 190 K C 0.401 176.875 176.600 -0.209 0.000 1.042 190 K CA 0.475 56.700 56.287 -0.104 0.000 0.958 190 K CB 0.105 32.574 32.500 -0.051 0.000 0.766 190 K HN 0.534 nan 8.250 nan 0.000 0.474 191 S N -1.062 114.475 115.700 -0.271 0.000 2.558 191 S HA 0.371 4.842 4.470 0.002 0.000 0.277 191 S C -1.747 172.693 174.600 -0.267 0.000 1.143 191 S CA -1.179 56.812 58.200 -0.348 0.000 0.865 191 S CB 0.393 63.459 63.200 -0.223 0.000 1.102 191 S HN 0.078 nan 8.310 nan 0.000 0.454 192 Y N 1.473 121.667 120.300 -0.178 0.000 2.342 192 Y HA 0.573 5.125 4.550 0.002 0.000 0.338 192 Y C 0.088 175.818 175.900 -0.285 0.000 0.965 192 Y CA -1.307 56.638 58.100 -0.258 0.000 1.159 192 Y CB 1.137 39.452 38.460 -0.241 0.000 1.157 192 Y HN 0.756 nan 8.280 nan 0.000 0.486 193 D N 2.697 122.969 120.400 -0.213 0.000 2.280 193 D HA 0.190 4.831 4.640 0.002 0.000 0.236 193 D C -0.155 176.066 176.300 -0.132 0.000 1.082 193 D CA -0.218 53.686 54.000 -0.160 0.000 0.834 193 D CB 0.752 41.361 40.800 -0.318 0.000 1.100 193 D HN 0.411 nan 8.370 nan 0.000 0.486 194 F N 1.187 121.162 119.950 0.041 0.000 2.754 194 F HA 0.011 4.540 4.527 0.003 0.000 0.297 194 F C 1.712 177.545 175.800 0.055 0.000 1.122 194 F CA -0.126 57.909 58.000 0.058 0.000 1.400 194 F CB 0.153 39.178 39.000 0.042 0.000 1.117 194 F HN 0.329 nan 8.300 nan 0.000 0.587 195 S N 0.772 116.555 115.700 0.137 0.000 3.581 195 S HA -0.284 4.188 4.470 0.002 0.000 0.354 195 S C 0.028 174.660 174.600 0.053 0.000 1.059 195 S CA 0.815 59.050 58.200 0.058 0.000 1.060 195 S CB -2.159 61.183 63.200 0.237 0.000 0.908 195 S HN 0.688 nan 8.310 nan 0.000 0.475 196 H N -3.247 115.961 119.070 0.230 0.000 3.010 196 H HA -0.194 4.364 4.556 0.002 0.000 0.272 196 H C 1.003 176.422 175.328 0.151 0.000 1.151 196 H CA 1.394 57.541 56.048 0.165 0.000 1.159 196 H CB -2.087 27.746 29.762 0.120 0.000 1.295 196 H HN 0.535 nan 8.280 nan 0.000 0.344 197 L N -0.091 121.286 121.223 0.255 0.000 2.291 197 L HA 0.058 4.400 4.340 0.002 0.000 0.214 197 L C 1.250 178.214 176.870 0.155 0.000 1.120 197 L CA 0.867 55.831 54.840 0.207 0.000 0.799 197 L CB 0.139 42.327 42.059 0.215 0.000 0.925 197 L HN 0.058 nan 8.230 nan 0.000 0.446 198 L N -0.976 120.326 121.223 0.131 0.000 2.342 198 L HA 0.319 4.660 4.340 0.002 0.000 0.271 198 L C -0.347 176.539 176.870 0.026 0.000 1.008 198 L CA -0.684 54.184 54.840 0.047 0.000 0.818 198 L CB 1.736 43.780 42.059 -0.025 0.000 1.296 198 L HN -0.029 nan 8.230 nan 0.000 0.427 199 N N 1.399 120.098 118.700 -0.002 0.000 2.482 199 N HA -0.002 4.739 4.740 0.002 0.000 0.260 199 N C 0.969 176.469 175.510 -0.016 0.000 1.236 199 N CA -0.347 52.702 53.050 -0.002 0.000 0.938 199 N CB 0.873 39.317 38.487 -0.071 0.000 1.128 199 N HN 0.738 nan 8.380 nan 0.000 0.448 200 W N 2.859 124.133 121.300 -0.042 0.000 2.321 200 W HA -0.218 4.443 4.660 0.002 0.000 0.306 200 W C 0.749 177.245 176.519 -0.039 0.000 1.217 200 W CA 0.870 58.179 57.345 -0.060 0.000 1.257 200 W CB -0.443 28.988 29.460 -0.048 0.000 1.145 200 W HN 0.492 nan 8.180 nan 0.000 0.509 201 K N 0.577 120.489 120.400 -0.813 0.000 2.211 201 K HA -0.135 4.186 4.320 0.002 0.000 0.203 201 K C 1.664 178.122 176.600 -0.237 0.000 1.050 201 K CA 1.721 57.594 56.287 -0.691 0.000 0.945 201 K CB -0.241 31.708 32.500 -0.919 0.000 0.732 201 K HN 0.160 nan 8.250 nan 0.000 0.451 202 D N 0.340 120.617 120.400 -0.206 0.000 2.162 202 D HA -0.090 4.552 4.640 0.002 0.000 0.203 202 D C 1.823 178.052 176.300 -0.118 0.000 0.967 202 D CA 0.885 54.810 54.000 -0.125 0.000 0.840 202 D CB 0.127 40.867 40.800 -0.100 0.000 0.972 202 D HN 0.155 nan 8.370 nan 0.000 0.482 203 A N 1.098 123.815 122.820 -0.172 0.000 1.902 203 A HA -0.238 4.083 4.320 0.002 0.000 0.217 203 A C 2.030 179.532 177.584 -0.137 0.000 1.181 203 A CA 1.712 53.516 52.037 -0.390 0.000 0.623 203 A CB -0.875 17.854 19.000 -0.452 0.000 0.818 203 A HN 0.227 nan 8.150 nan 0.000 0.443 204 H N 0.323 119.351 119.070 -0.069 0.000 2.352 204 H HA -0.088 4.469 4.556 0.002 0.000 0.299 204 H C 2.201 177.539 175.328 0.017 0.000 1.097 204 H CA 2.158 58.222 56.048 0.027 0.000 1.311 204 H CB -0.098 29.726 29.762 0.103 0.000 1.377 204 H HN 0.423 nan 8.280 nan 0.000 0.504 205 R N -0.132 120.306 120.500 -0.103 0.000 2.075 205 R HA 0.004 4.345 4.340 0.002 0.000 0.232 205 R C 2.543 178.814 176.300 -0.050 0.000 1.126 205 R CA 0.985 56.998 56.100 -0.145 0.000 0.963 205 R CB -0.558 29.687 30.300 -0.092 0.000 0.858 205 R HN 0.402 nan 8.270 nan 0.000 0.435 206 A N 1.752 124.579 122.820 0.012 0.000 1.873 206 A HA -0.107 4.215 4.320 0.002 0.000 0.215 206 A C 2.265 179.970 177.584 0.202 0.000 1.186 206 A CA 1.061 53.177 52.037 0.131 0.000 0.616 206 A CB -0.503 18.652 19.000 0.259 0.000 0.823 206 A HN 0.147 nan 8.150 nan 0.000 0.442 207 I N -0.559 120.132 120.570 0.203 0.000 2.208 207 I HA -0.302 3.870 4.170 0.002 0.000 0.245 207 I C 2.576 178.800 176.117 0.178 0.000 1.097 207 I CA 1.912 63.371 61.300 0.265 0.000 1.363 207 I CB -0.277 37.871 38.000 0.247 0.000 1.051 207 I HN 0.366 nan 8.210 nan 0.000 0.413 208 K N 1.234 121.676 120.400 0.070 0.000 2.063 208 K HA -0.220 4.101 4.320 0.002 0.000 0.208 208 K C 2.296 178.921 176.600 0.041 0.000 1.048 208 K CA 1.740 58.040 56.287 0.022 0.000 0.928 208 K CB -0.027 32.398 32.500 -0.125 0.000 0.713 208 K HN 0.400 nan 8.250 nan 0.000 0.442 209 R N -0.040 120.485 120.500 0.041 0.000 2.127 209 R HA 0.014 4.355 4.340 0.002 0.000 0.217 209 R C 2.176 178.521 176.300 0.075 0.000 1.074 209 R CA 0.628 56.752 56.100 0.039 0.000 0.991 209 R CB -0.404 29.914 30.300 0.031 0.000 0.895 209 R HN 0.125 nan 8.270 nan 0.000 0.450 210 L N 2.073 123.357 121.223 0.101 0.000 2.109 210 L HA -0.039 4.303 4.340 0.002 0.000 0.207 210 L C 1.890 178.879 176.870 0.199 0.000 1.086 210 L CA 1.606 56.496 54.840 0.084 0.000 0.760 210 L CB -0.516 41.487 42.059 -0.093 0.000 0.910 210 L HN 0.383 nan 8.230 nan 0.000 0.437 211 T N -3.705 110.975 114.554 0.211 0.000 3.400 211 T HA -0.018 4.334 4.350 0.002 0.000 0.254 211 T C 1.467 176.242 174.700 0.125 0.000 1.153 211 T CA 0.099 62.324 62.100 0.208 0.000 1.012 211 T CB -0.183 68.807 68.868 0.204 0.000 0.994 211 T HN 0.090 nan 8.240 nan 0.000 0.555 212 K N 0.507 120.905 120.400 -0.002 0.000 2.296 212 K HA 0.089 4.411 4.320 0.002 0.000 0.200 212 K C -0.470 175.913 176.600 -0.362 0.000 1.048 212 K CA 0.532 56.676 56.287 -0.239 0.000 0.966 212 K CB 0.048 32.277 32.500 -0.452 0.000 0.754 212 K HN 0.580 nan 8.250 nan 0.000 0.466 213 Y N 0.858 121.209 120.300 0.085 0.000 2.402 213 Y HA 0.193 4.744 4.550 0.002 0.000 0.332 213 Y C -0.166 175.817 175.900 0.137 0.000 0.960 213 Y CA -1.376 56.778 58.100 0.089 0.000 1.228 213 Y CB 1.057 39.553 38.460 0.061 0.000 1.120 213 Y HN -0.159 nan 8.280 nan 0.000 0.491 214 D N 4.546 125.067 120.400 0.202 0.000 2.462 214 D HA 0.234 4.875 4.640 0.002 0.000 0.249 214 D C -1.106 175.265 176.300 0.118 0.000 1.117 214 D CA -0.370 53.713 54.000 0.138 0.000 0.900 214 D CB 0.843 41.737 40.800 0.156 0.000 1.039 214 D HN 0.421 nan 8.370 nan 0.000 0.516 215 L N 2.830 124.118 121.223 0.108 0.000 2.923 215 L HA 0.390 4.732 4.340 0.002 0.000 0.231 215 L C 1.461 178.362 176.870 0.052 0.000 1.300 215 L CA -0.196 54.697 54.840 0.089 0.000 1.184 215 L CB 0.563 42.681 42.059 0.099 0.000 1.511 215 L HN 0.624 nan 8.230 nan 0.000 0.448 216 G N 0.367 109.195 108.800 0.046 0.000 2.212 216 G HA2 -0.279 3.683 3.960 0.002 0.000 0.255 216 G HA3 -0.279 3.683 3.960 0.002 0.000 0.255 216 G C -0.000 174.893 174.900 -0.011 0.000 1.062 216 G CA -0.188 44.931 45.100 0.033 0.000 0.815 216 G HN 0.364 nan 8.290 nan 0.000 0.497 217 L N -0.041 121.145 121.223 -0.062 0.000 2.559 217 L HA 0.417 4.758 4.340 0.002 0.000 0.274 217 L C 1.217 178.043 176.870 -0.073 0.000 1.205 217 L CA 1.170 55.878 54.840 -0.219 0.000 0.907 217 L CB 0.440 42.209 42.059 -0.483 0.000 1.153 217 L HN 0.387 nan 8.230 nan 0.000 0.490 218 E N 4.962 125.110 120.200 -0.086 0.000 2.330 218 E HA 0.182 4.534 4.350 0.002 0.000 0.200 218 E C -0.247 176.357 176.600 0.006 0.000 0.922 218 E CA 0.582 57.010 56.400 0.046 0.000 0.935 218 E CB 0.386 30.143 29.700 0.095 0.000 0.917 218 E HN 0.764 nan 8.360 nan 0.000 0.491 219 M N -0.880 118.649 119.600 -0.118 0.000 2.732 219 M HA 0.403 4.884 4.480 0.002 0.000 0.272 219 M C -1.890 174.316 176.300 -0.156 0.000 1.203 219 M CA -0.877 54.352 55.300 -0.117 0.000 0.841 219 M CB 1.842 34.339 32.600 -0.171 0.000 1.685 219 M HN -0.308 nan 8.290 nan 0.000 0.492 220 I N 1.542 122.073 120.570 -0.065 0.000 2.378 220 I HA 0.488 4.659 4.170 0.002 0.000 0.291 220 I C -0.672 175.452 176.117 0.011 0.000 0.992 220 I CA 0.003 61.317 61.300 0.023 0.000 1.154 220 I CB 1.563 39.647 38.000 0.140 0.000 1.315 220 I HN 0.847 nan 8.210 nan 0.000 0.448 221 E N 3.448 123.661 120.200 0.022 0.000 2.191 221 E HA 0.386 4.737 4.350 0.002 0.000 0.274 221 E C -0.111 176.501 176.600 0.021 0.000 0.948 221 E CA -0.349 56.024 56.400 -0.045 0.000 0.802 221 E CB 1.054 30.675 29.700 -0.133 0.000 1.137 221 E HN 0.579 nan 8.360 nan 0.000 0.397 222 S N 3.376 119.036 115.700 -0.066 0.000 3.559 222 S HA -0.105 4.367 4.470 0.002 0.000 0.369 222 S C -1.893 172.731 174.600 0.040 0.000 0.987 222 S CA 0.617 58.755 58.200 -0.102 0.000 1.187 222 S CB -0.871 62.011 63.200 -0.530 0.000 0.914 222 S HN 0.613 nan 8.310 nan 0.000 0.480 223 P HA 0.366 nan 4.420 nan 0.000 0.256 223 P C 0.161 177.447 177.300 -0.023 0.000 1.335 223 P CA 0.607 63.678 63.100 -0.048 0.000 0.808 223 P CB -0.081 31.575 31.700 -0.073 0.000 1.305 224 A N -0.330 122.550 122.820 0.099 0.000 2.566 224 A HA 0.733 5.055 4.320 0.002 0.000 0.292 224 A C -3.063 174.658 177.584 0.228 0.000 1.112 224 A CA -2.130 49.997 52.037 0.150 0.000 0.707 224 A CB 0.617 19.701 19.000 0.140 0.000 1.302 224 A HN -0.202 nan 8.150 nan 0.000 0.409 225 P HA 0.156 nan 4.420 nan 0.000 0.270 225 P C -0.514 176.848 177.300 0.104 0.000 1.227 225 P CA -0.090 63.099 63.100 0.149 0.000 0.788 225 P CB 0.330 32.077 31.700 0.078 0.000 0.926 226 R N 2.771 123.245 120.500 -0.043 0.000 2.502 226 R HA -0.011 4.330 4.340 0.002 0.000 0.292 226 R C 0.543 176.841 176.300 -0.002 0.000 0.998 226 R CA 0.519 56.538 56.100 -0.134 0.000 1.056 226 R CB -0.571 29.488 30.300 -0.401 0.000 0.939 226 R HN 0.556 nan 8.270 nan 0.000 0.411 227 N N 1.017 119.791 118.700 0.124 0.000 2.828 227 N HA -0.212 4.529 4.740 0.002 0.000 0.248 227 N C -0.638 174.341 175.510 -0.884 0.000 1.044 227 N CA 1.261 54.109 53.050 -0.337 0.000 0.851 227 N CB -0.790 37.584 38.487 -0.187 0.000 1.136 227 N HN 0.645 nan 8.380 nan 0.000 0.572 228 D N 0.497 120.672 120.400 -0.374 0.000 2.619 228 D HA 0.168 4.810 4.640 0.002 0.000 0.224 228 D C 1.078 177.278 176.300 -0.167 0.000 1.133 228 D CA -0.497 53.344 54.000 -0.266 0.000 1.017 228 D CB -0.512 40.265 40.800 -0.037 0.000 1.077 228 D HN 0.064 nan 8.370 nan 0.000 0.503 229 F N 0.612 120.571 119.950 0.015 0.000 2.126 229 F HA -0.091 4.437 4.527 0.002 0.000 0.299 229 F C 2.144 177.926 175.800 -0.031 0.000 1.096 229 F CA 0.787 58.774 58.000 -0.022 0.000 1.255 229 F CB -0.945 38.039 39.000 -0.027 0.000 0.997 229 F HN 0.288 nan 8.300 nan 0.000 0.479 230 D N -0.098 120.367 120.400 0.109 0.000 2.144 230 D HA -0.070 4.571 4.640 0.002 0.000 0.200 230 D C 2.524 178.750 176.300 -0.124 0.000 0.978 230 D CA 1.411 55.430 54.000 0.031 0.000 0.833 230 D CB -0.581 40.233 40.800 0.024 0.000 0.961 230 D HN 0.191 nan 8.370 nan 0.000 0.470 231 G N 0.259 108.970 108.800 -0.148 0.000 2.418 231 G HA2 -0.189 3.772 3.960 0.002 0.000 0.217 231 G HA3 -0.189 3.772 3.960 0.002 0.000 0.217 231 G C 1.728 176.417 174.900 -0.351 0.000 1.158 231 G CA 0.573 45.444 45.100 -0.383 0.000 0.771 231 G HN 0.331 nan 8.290 nan 0.000 0.545 232 L N -1.035 120.122 121.223 -0.110 0.000 2.046 232 L HA -0.082 4.260 4.340 0.002 0.000 0.208 232 L C 2.569 179.364 176.870 -0.124 0.000 1.077 232 L CA 1.259 56.053 54.840 -0.076 0.000 0.747 232 L CB -0.512 41.549 42.059 0.002 0.000 0.896 232 L HN 0.267 nan 8.230 nan 0.000 0.432 233 Y N 0.907 121.081 120.300 -0.210 0.000 2.114 233 Y HA -0.294 4.257 4.550 0.002 0.000 0.284 233 Y C 2.815 178.527 175.900 -0.314 0.000 1.143 233 Y CA 1.582 59.556 58.100 -0.210 0.000 1.135 233 Y CB -0.257 38.108 38.460 -0.158 0.000 0.980 233 Y HN 0.153 nan 8.280 nan 0.000 0.499 234 Q N -0.248 119.200 119.800 -0.586 0.000 2.096 234 Q HA -0.196 4.145 4.340 0.002 0.000 0.204 234 Q C 2.352 177.895 176.000 -0.762 0.000 0.982 234 Q CA 1.585 56.875 55.803 -0.855 0.000 0.850 234 Q CB -0.964 26.904 28.738 -1.451 0.000 0.901 234 Q HN 0.501 nan 8.270 nan 0.000 0.422 235 L N 0.851 121.691 121.223 -0.639 0.000 2.093 235 L HA -0.078 4.263 4.340 0.002 0.000 0.208 235 L C 2.412 179.133 176.870 -0.249 0.000 1.085 235 L CA 1.513 56.163 54.840 -0.317 0.000 0.755 235 L CB -0.430 41.558 42.059 -0.118 0.000 0.904 235 L HN 0.109 nan 8.230 nan 0.000 0.435 236 R N -1.238 119.093 120.500 -0.282 0.000 2.152 236 R HA -0.139 4.202 4.340 0.002 0.000 0.232 236 R C 1.856 178.001 176.300 -0.260 0.000 1.117 236 R CA 1.124 57.093 56.100 -0.218 0.000 0.981 236 R CB -0.087 30.097 30.300 -0.192 0.000 0.870 236 R HN 0.296 nan 8.270 nan 0.000 0.451 237 L N 0.465 121.450 121.223 -0.397 0.000 2.375 237 L HA 0.054 4.396 4.340 0.002 0.000 0.215 237 L C 1.520 178.251 176.870 -0.232 0.000 1.108 237 L CA 1.565 56.193 54.840 -0.353 0.000 0.830 237 L CB 0.107 41.865 42.059 -0.502 0.000 0.959 237 L HN 0.003 nan 8.230 nan 0.000 0.457 238 K N -1.818 118.439 120.400 -0.239 0.000 2.361 238 K HA 0.174 4.496 4.320 0.002 0.000 0.194 238 K C 0.026 176.597 176.600 -0.048 0.000 1.032 238 K CA 0.184 56.361 56.287 -0.182 0.000 1.048 238 K CB 0.462 32.719 32.500 -0.405 0.000 0.842 238 K HN 0.180 nan 8.250 nan 0.000 0.526 239 T N 0.606 115.141 114.554 -0.032 0.000 2.855 239 T HA 0.156 4.507 4.350 0.002 0.000 0.281 239 T C 0.011 174.709 174.700 -0.003 0.000 1.007 239 T CA -0.743 61.395 62.100 0.063 0.000 1.009 239 T CB 1.867 70.815 68.868 0.134 0.000 0.983 239 T HN -0.122 nan 8.240 nan 0.000 0.455 240 D N 0.181 120.548 120.400 -0.055 0.000 2.183 240 D HA 0.048 4.689 4.640 0.002 0.000 0.205 240 D C 0.171 176.358 176.300 -0.189 0.000 0.962 240 D CA 0.907 54.802 54.000 -0.176 0.000 0.849 240 D CB -0.063 40.554 40.800 -0.306 0.000 0.978 240 D HN 0.519 nan 8.370 nan 0.000 0.488 241 Y N 0.690 120.998 120.300 0.013 0.000 2.480 241 Y HA 0.200 4.752 4.550 0.002 0.000 0.338 241 Y C -1.693 174.196 175.900 -0.018 0.000 1.220 241 Y CA -1.888 56.213 58.100 0.002 0.000 1.430 241 Y CB -0.275 38.190 38.460 0.009 0.000 1.311 241 Y HN -0.136 nan 8.280 nan 0.000 0.575 242 P HA 0.038 nan 4.420 nan 0.000 0.269 242 P C -0.811 176.486 177.300 -0.005 0.000 1.209 242 P CA 0.155 63.270 63.100 0.025 0.000 0.776 242 P CB 0.529 32.218 31.700 -0.018 0.000 0.876 243 I N 1.919 122.459 120.570 -0.050 0.000 2.339 243 I HA 0.233 4.404 4.170 0.002 0.000 0.290 243 I C 0.555 176.583 176.117 -0.149 0.000 0.994 243 I CA -0.303 60.953 61.300 -0.073 0.000 1.191 243 I CB 0.908 38.865 38.000 -0.073 0.000 1.343 243 I HN 0.347 nan 8.210 nan 0.000 0.458 244 S N 5.159 120.756 115.700 -0.171 0.000 2.578 244 S HA 0.839 5.310 4.470 0.002 0.000 0.301 244 S C -0.653 173.775 174.600 -0.286 0.000 1.091 244 S CA -0.615 57.432 58.200 -0.254 0.000 1.032 244 S CB 3.082 66.127 63.200 -0.257 0.000 1.064 244 S HN 0.560 nan 8.310 nan 0.000 0.508 245 E N 0.139 120.107 120.200 -0.385 0.000 2.390 245 E HA 0.333 4.684 4.350 0.002 0.000 0.277 245 E C -1.513 174.805 176.600 -0.470 0.000 0.939 245 E CA -0.584 55.585 56.400 -0.385 0.000 0.769 245 E CB 1.102 30.604 29.700 -0.329 0.000 1.251 245 E HN 0.782 nan 8.360 nan 0.000 0.450 246 H N 1.168 120.033 119.070 -0.341 0.000 2.629 246 H HA 0.298 4.855 4.556 0.002 0.000 0.357 246 H C -0.339 174.683 175.328 -0.509 0.000 1.121 246 H CA -0.099 55.754 56.048 -0.324 0.000 1.406 246 H CB 1.136 30.670 29.762 -0.381 0.000 1.456 246 H HN 0.129 nan 8.280 nan 0.000 0.579 247 V N 4.669 124.531 119.914 -0.087 0.000 2.318 247 V HA -0.030 4.092 4.120 0.002 0.000 0.271 247 V C -0.014 176.122 176.094 0.070 0.000 1.030 247 V CA -0.308 61.919 62.300 -0.121 0.000 0.844 247 V CB 0.159 32.049 31.823 0.111 0.000 1.015 247 V HN 0.858 nan 8.190 nan 0.000 0.460 248 W N 3.802 125.182 121.300 0.134 0.000 3.127 248 W HA 0.571 5.232 4.660 0.002 0.000 0.344 248 W C 0.489 177.072 176.519 0.107 0.000 1.151 248 W CA -0.201 57.225 57.345 0.135 0.000 1.765 248 W CB -0.239 29.251 29.460 0.051 0.000 1.085 248 W HN 0.548 nan 8.180 nan 0.000 0.596 249 S N -1.262 114.591 115.700 0.255 0.000 2.565 249 S HA 0.318 4.789 4.470 0.002 0.000 0.274 249 S C -0.025 174.724 174.600 0.248 0.000 1.144 249 S CA -0.661 57.658 58.200 0.199 0.000 0.849 249 S CB 0.136 63.506 63.200 0.284 0.000 1.103 249 S HN -0.112 nan 8.310 nan 0.000 0.455 250 F N 1.689 121.690 119.950 0.086 0.000 2.134 250 F HA 0.099 4.627 4.527 0.002 0.000 0.299 250 F C 2.509 178.320 175.800 0.019 0.000 1.097 250 F CA 1.460 59.484 58.000 0.040 0.000 1.264 250 F CB -1.022 38.001 39.000 0.040 0.000 1.001 250 F HN 0.721 nan 8.300 nan 0.000 0.479 251 K N 0.845 121.392 120.400 0.245 0.000 2.032 251 K HA -0.221 4.101 4.320 0.002 0.000 0.209 251 K C 2.132 178.773 176.600 0.068 0.000 1.048 251 K CA 1.617 57.989 56.287 0.142 0.000 0.927 251 K CB -0.737 31.856 32.500 0.155 0.000 0.712 251 K HN 0.305 nan 8.250 nan 0.000 0.441 252 Q N 0.317 120.186 119.800 0.114 0.000 2.124 252 Q HA -0.250 4.091 4.340 0.002 0.000 0.202 252 Q C 2.180 178.077 176.000 -0.172 0.000 0.977 252 Q CA 1.914 57.732 55.803 0.025 0.000 0.850 252 Q CB -0.092 28.684 28.738 0.064 0.000 0.901 252 Q HN 0.631 nan 8.270 nan 0.000 0.429 253 Q N -0.012 119.762 119.800 -0.044 0.000 2.083 253 Q HA -0.211 4.130 4.340 0.002 0.000 0.198 253 Q C 2.181 178.163 176.000 -0.029 0.000 0.969 253 Q CA 1.413 57.230 55.803 0.023 0.000 0.838 253 Q CB -0.054 28.749 28.738 0.108 0.000 0.900 253 Q HN 0.465 nan 8.270 nan 0.000 0.436 254 Q N -0.142 119.619 119.800 -0.065 0.000 2.061 254 Q HA -0.225 4.116 4.340 0.002 0.000 0.204 254 Q C 1.651 177.544 176.000 -0.178 0.000 0.984 254 Q CA 1.562 57.305 55.803 -0.099 0.000 0.846 254 Q CB 0.083 28.783 28.738 -0.063 0.000 0.902 254 Q HN 0.376 nan 8.270 nan 0.000 0.421 255 E N 0.204 120.208 120.200 -0.327 0.000 2.110 255 E HA -0.154 4.197 4.350 0.002 0.000 0.193 255 E C 1.975 178.222 176.600 -0.587 0.000 0.988 255 E CA 1.116 57.178 56.400 -0.564 0.000 0.804 255 E CB -0.238 28.810 29.700 -1.087 0.000 0.745 255 E HN 0.523 nan 8.360 nan 0.000 0.458 256 M N -0.100 119.189 119.600 -0.518 0.000 2.229 256 M HA -0.055 4.427 4.480 0.002 0.000 0.264 256 M C 2.264 178.549 176.300 -0.025 0.000 1.063 256 M CA 0.941 56.084 55.300 -0.261 0.000 1.114 256 M CB -0.133 32.332 32.600 -0.225 0.000 1.387 256 M HN 0.051 nan 8.290 nan 0.000 0.420 257 I N 0.087 120.680 120.570 0.038 0.000 2.193 257 I HA -0.278 3.894 4.170 0.002 0.000 0.240 257 I C 2.215 178.307 176.117 -0.041 0.000 1.084 257 I CA 1.336 62.667 61.300 0.053 0.000 1.365 257 I CB -0.349 37.624 38.000 -0.045 0.000 1.064 257 I HN 0.216 nan 8.210 nan 0.000 0.410 258 K N 0.500 120.843 120.400 -0.096 0.000 2.113 258 K HA -0.199 4.122 4.320 0.002 0.000 0.208 258 K C 2.001 178.525 176.600 -0.128 0.000 1.047 258 K CA 1.149 57.372 56.287 -0.106 0.000 0.928 258 K CB -0.052 32.379 32.500 -0.115 0.000 0.716 258 K HN 0.018 nan 8.250 nan 0.000 0.446 259 K N 0.777 121.086 120.400 -0.152 0.000 2.426 259 K HA -0.045 4.276 4.320 0.002 0.000 0.193 259 K C -0.451 176.023 176.600 -0.209 0.000 1.028 259 K CA 0.425 56.582 56.287 -0.217 0.000 1.047 259 K CB 0.100 32.499 32.500 -0.169 0.000 0.821 259 K HN 0.073 nan 8.250 nan 0.000 0.513 260 D N -0.354 120.007 120.400 -0.065 0.000 2.708 260 D HA -0.208 4.434 4.640 0.002 0.000 0.236 260 D C 0.605 176.988 176.300 0.137 0.000 1.146 260 D CA 0.853 54.880 54.000 0.044 0.000 0.662 260 D CB -0.974 39.856 40.800 0.051 0.000 1.059 260 D HN 0.300 nan 8.370 nan 0.000 0.428 261 A N -0.380 122.485 122.820 0.075 0.000 2.067 261 A HA 0.143 4.464 4.320 0.002 0.000 0.219 261 A C 1.360 178.949 177.584 0.008 0.000 1.158 261 A CA 1.312 53.413 52.037 0.107 0.000 0.661 261 A CB -0.089 18.947 19.000 0.060 0.000 0.801 261 A HN 0.631 nan 8.150 nan 0.000 0.452 262 I N -6.890 113.635 120.570 -0.076 0.000 3.264 262 I HA 0.502 4.674 4.170 0.002 0.000 0.315 262 I C -0.555 175.515 176.117 -0.079 0.000 1.154 262 I CA -0.875 60.328 61.300 -0.161 0.000 0.962 262 I CB 1.350 39.111 38.000 -0.397 0.000 1.265 262 I HN -0.157 nan 8.210 nan 0.000 0.463 263 D N 1.256 121.601 120.400 -0.092 0.000 2.394 263 D HA 0.355 4.996 4.640 0.002 0.000 0.226 263 D C 0.311 176.617 176.300 0.009 0.000 0.990 263 D CA 1.178 55.169 54.000 -0.014 0.000 0.902 263 D CB 1.380 42.162 40.800 -0.029 0.000 1.038 263 D HN 0.357 nan 8.370 nan 0.000 0.499 264 I N 0.961 121.469 120.570 -0.103 0.000 2.447 264 I HA 0.230 4.402 4.170 0.002 0.000 0.287 264 I C -0.928 175.106 176.117 -0.139 0.000 1.023 264 I CA -0.714 60.543 61.300 -0.072 0.000 1.083 264 I CB 1.956 39.820 38.000 -0.226 0.000 1.245 264 I HN -0.300 nan 8.210 nan 0.000 0.434 265 F N 4.481 124.369 119.950 -0.104 0.000 2.390 265 F HA 0.218 4.746 4.527 0.002 0.000 0.361 265 F C 0.846 176.591 175.800 -0.092 0.000 1.124 265 F CA -0.327 57.611 58.000 -0.104 0.000 1.149 265 F CB 0.563 39.519 39.000 -0.074 0.000 1.160 265 F HN 0.476 nan 8.300 nan 0.000 0.501 266 N N 5.385 124.047 118.700 -0.062 0.000 2.439 266 N HA 0.352 5.093 4.740 0.002 0.000 0.243 266 N C -0.942 174.631 175.510 0.104 0.000 1.088 266 N CA -0.246 52.775 53.050 -0.049 0.000 0.940 266 N CB 0.412 38.711 38.487 -0.312 0.000 1.180 266 N HN 0.495 nan 8.380 nan 0.000 0.505 267 I N 1.952 122.617 120.570 0.160 0.000 2.377 267 I HA 0.266 4.438 4.170 0.002 0.000 0.293 267 I C -0.121 176.134 176.117 0.231 0.000 0.987 267 I CA -0.615 60.808 61.300 0.205 0.000 1.185 267 I CB 1.755 39.846 38.000 0.152 0.000 1.341 267 I HN 0.382 nan 8.210 nan 0.000 0.455 268 S N 6.513 122.393 115.700 0.300 0.000 2.614 268 S HA 0.430 4.902 4.470 0.002 0.000 0.275 268 S C -2.102 172.598 174.600 0.165 0.000 1.161 268 S CA -1.291 57.056 58.200 0.245 0.000 0.969 268 S CB 1.860 65.274 63.200 0.358 0.000 1.059 268 S HN 0.271 nan 8.310 nan 0.000 0.482 269 P HA -0.165 nan 4.420 nan 0.000 0.217 269 P C 1.570 178.865 177.300 -0.008 0.000 1.158 269 P CA 1.009 64.124 63.100 0.024 0.000 0.887 269 P CB 0.094 31.784 31.700 -0.017 0.000 0.792 270 V N -1.597 118.230 119.914 -0.146 0.000 2.392 270 V HA -0.242 3.880 4.120 0.002 0.000 0.249 270 V C 1.783 177.822 176.094 -0.091 0.000 1.059 270 V CA 1.914 64.061 62.300 -0.254 0.000 1.051 270 V CB -1.072 30.387 31.823 -0.606 0.000 0.658 270 V HN -0.057 nan 8.190 nan 0.000 0.455 271 F N -1.013 119.069 119.950 0.220 0.000 2.615 271 F HA 0.238 4.767 4.527 0.003 0.000 0.297 271 F C 1.649 177.585 175.800 0.225 0.000 1.124 271 F CA 0.696 58.867 58.000 0.285 0.000 1.451 271 F CB -0.180 39.032 39.000 0.352 0.000 1.103 271 F HN 0.191 nan 8.300 nan 0.000 0.569 272 I N -0.931 119.824 120.570 0.309 0.000 4.082 272 I HA 0.387 4.559 4.170 0.002 0.000 0.337 272 I C 1.443 177.602 176.117 0.071 0.000 1.352 272 I CA 0.426 61.841 61.300 0.193 0.000 1.097 272 I CB -0.102 38.032 38.000 0.223 0.000 1.048 272 I HN 0.148 nan 8.210 nan 0.000 0.393 273 G N 0.071 108.917 108.800 0.077 0.000 2.148 273 G HA2 0.182 4.143 3.960 0.002 0.000 0.203 273 G HA3 0.182 4.143 3.960 0.002 0.000 0.203 273 G C 0.716 175.632 174.900 0.027 0.000 0.993 273 G CA -0.278 44.839 45.100 0.029 0.000 0.661 273 G HN 1.289 nan 8.290 nan 0.000 0.518 274 G N -1.721 107.097 108.800 0.030 0.000 2.343 274 G HA2 0.233 4.194 3.960 0.002 0.000 0.465 274 G HA3 0.233 4.194 3.960 0.002 0.000 0.465 274 G C 0.644 175.541 174.900 -0.004 0.000 1.282 274 G CA -0.102 45.006 45.100 0.014 0.000 0.996 274 G HN 0.937 nan 8.290 nan 0.000 0.521 275 L N -0.012 121.169 121.223 -0.070 0.000 2.056 275 L HA -0.029 4.313 4.340 0.002 0.000 0.207 275 L C 3.250 180.066 176.870 -0.090 0.000 1.078 275 L CA 2.204 56.937 54.840 -0.179 0.000 0.749 275 L CB -0.811 40.907 42.059 -0.569 0.000 0.901 275 L HN 0.735 nan 8.230 nan 0.000 0.433 276 T N -0.891 113.692 114.554 0.048 0.000 2.708 276 T HA -0.171 4.180 4.350 0.002 0.000 0.266 276 T C 2.157 176.896 174.700 0.065 0.000 1.037 276 T CA 1.808 63.962 62.100 0.089 0.000 1.146 276 T CB -0.142 68.813 68.868 0.144 0.000 0.865 276 T HN 0.259 nan 8.240 nan 0.000 0.435 277 S N 1.229 116.996 115.700 0.111 0.000 2.383 277 S HA 0.031 4.502 4.470 0.002 0.000 0.227 277 S C 2.560 177.277 174.600 0.194 0.000 1.026 277 S CA 0.846 59.182 58.200 0.227 0.000 0.981 277 S CB -0.491 62.793 63.200 0.139 0.000 0.818 277 S HN 0.575 nan 8.310 nan 0.000 0.472 278 A N 1.859 124.727 122.820 0.080 0.000 1.933 278 A HA -0.099 4.222 4.320 0.002 0.000 0.218 278 A C 2.055 179.592 177.584 -0.077 0.000 1.175 278 A CA 1.286 53.348 52.037 0.042 0.000 0.628 278 A CB -0.374 18.637 19.000 0.020 0.000 0.814 278 A HN 0.379 nan 8.150 nan 0.000 0.444 279 K N -0.181 120.107 120.400 -0.187 0.000 2.097 279 K HA -0.134 4.187 4.320 0.002 0.000 0.206 279 K C 2.046 178.258 176.600 -0.646 0.000 1.049 279 K CA 1.548 57.534 56.287 -0.502 0.000 0.933 279 K CB -0.164 32.012 32.500 -0.539 0.000 0.717 279 K HN 0.458 nan 8.250 nan 0.000 0.442 280 K N 0.459 120.673 120.400 -0.309 0.000 2.026 280 K HA -0.118 4.203 4.320 0.002 0.000 0.208 280 K C 2.229 178.675 176.600 -0.257 0.000 1.048 280 K CA 1.342 57.472 56.287 -0.262 0.000 0.929 280 K CB -0.174 32.223 32.500 -0.171 0.000 0.713 280 K HN 0.095 nan 8.250 nan 0.000 0.439 281 A N 1.534 124.276 122.820 -0.131 0.000 1.902 281 A HA -0.142 4.180 4.320 0.002 0.000 0.217 281 A C 2.381 179.908 177.584 -0.094 0.000 1.181 281 A CA 1.927 53.919 52.037 -0.076 0.000 0.623 281 A CB -0.766 18.303 19.000 0.116 0.000 0.818 281 A HN 0.351 nan 8.150 nan 0.000 0.443 282 A N -1.150 121.618 122.820 -0.086 0.000 1.877 282 A HA -0.092 4.229 4.320 0.002 0.000 0.216 282 A C 2.108 179.737 177.584 0.074 0.000 1.186 282 A CA 1.643 53.663 52.037 -0.028 0.000 0.620 282 A CB -0.803 18.177 19.000 -0.034 0.000 0.822 282 A HN 0.552 nan 8.150 nan 0.000 0.443 283 Y N -0.216 120.027 120.300 -0.094 0.000 2.242 283 Y HA -0.036 4.515 4.550 0.002 0.000 0.291 283 Y C 2.955 178.763 175.900 -0.153 0.000 1.137 283 Y CA 0.137 58.172 58.100 -0.107 0.000 1.181 283 Y CB -1.331 37.073 38.460 -0.093 0.000 0.989 283 Y HN 0.354 nan 8.280 nan 0.000 0.527 284 A N 0.174 122.968 122.820 -0.043 0.000 1.902 284 A HA -0.098 4.223 4.320 0.002 0.000 0.217 284 A C 2.561 180.009 177.584 -0.228 0.000 1.181 284 A CA 1.937 53.879 52.037 -0.158 0.000 0.623 284 A CB -1.068 17.788 19.000 -0.239 0.000 0.818 284 A HN 0.354 nan 8.150 nan 0.000 0.443 285 A N -0.449 122.204 122.820 -0.279 0.000 1.902 285 A HA -0.180 4.142 4.320 0.002 0.000 0.217 285 A C 2.040 179.490 177.584 -0.222 0.000 1.181 285 A CA 1.799 53.588 52.037 -0.413 0.000 0.623 285 A CB -0.517 18.241 19.000 -0.402 0.000 0.818 285 A HN 0.680 nan 8.150 nan 0.000 0.443 286 E N -0.189 119.948 120.200 -0.105 0.000 2.051 286 E HA -0.131 4.220 4.350 0.002 0.000 0.192 286 E C 1.820 178.366 176.600 -0.090 0.000 0.991 286 E CA 1.413 57.771 56.400 -0.069 0.000 0.799 286 E CB -0.120 29.560 29.700 -0.034 0.000 0.748 286 E HN 0.301 nan 8.360 nan 0.000 0.449 287 V N 1.021 120.876 119.914 -0.098 0.000 2.469 287 V HA -0.219 3.902 4.120 0.002 0.000 0.251 287 V C 2.118 178.150 176.094 -0.103 0.000 1.064 287 V CA 1.720 63.961 62.300 -0.097 0.000 1.066 287 V CB -0.434 31.333 31.823 -0.094 0.000 0.667 287 V HN 0.407 nan 8.190 nan 0.000 0.461 288 A N -1.486 121.251 122.820 -0.139 0.000 2.278 288 A HA 0.221 4.542 4.320 0.002 0.000 0.212 288 A C 1.328 178.853 177.584 -0.099 0.000 1.213 288 A CA 0.722 52.679 52.037 -0.133 0.000 0.840 288 A CB -0.191 18.689 19.000 -0.201 0.000 0.866 288 A HN 0.511 nan 8.150 nan 0.000 0.489 289 S N -0.259 115.390 115.700 -0.085 0.000 3.641 289 S HA -0.113 4.359 4.470 0.002 0.000 0.346 289 S C -0.027 174.554 174.600 -0.031 0.000 1.074 289 S CA 1.009 59.180 58.200 -0.049 0.000 1.026 289 S CB -1.051 62.130 63.200 -0.031 0.000 0.908 289 S HN 0.663 nan 8.310 nan 0.000 0.479 290 K N 1.672 122.032 120.400 -0.067 0.000 2.138 290 K HA 0.405 4.727 4.320 0.002 0.000 0.263 290 K C 0.018 176.640 176.600 0.037 0.000 0.965 290 K CA -0.777 55.505 56.287 -0.008 0.000 0.868 290 K CB 0.707 33.136 32.500 -0.118 0.000 1.083 290 K HN 0.107 nan 8.250 nan 0.000 0.443 291 D N 0.889 121.359 120.400 0.117 0.000 2.357 291 D HA 0.213 4.855 4.640 0.002 0.000 0.242 291 D C -0.224 176.164 176.300 0.146 0.000 1.153 291 D CA -0.067 54.012 54.000 0.132 0.000 0.918 291 D CB 1.051 41.952 40.800 0.168 0.000 1.181 291 D HN -0.019 nan 8.370 nan 0.000 0.435 292 V N 0.886 120.877 119.914 0.129 0.000 2.841 292 V HA 0.467 4.588 4.120 0.002 0.000 0.310 292 V C -0.266 175.890 176.094 0.104 0.000 1.090 292 V CA -0.882 61.489 62.300 0.119 0.000 0.930 292 V CB 2.207 34.087 31.823 0.096 0.000 1.014 292 V HN 0.416 nan 8.190 nan 0.000 0.425 293 V N 2.072 122.030 119.914 0.072 0.000 2.735 293 V HA 0.697 4.818 4.120 0.002 0.000 0.310 293 V C -0.741 175.398 176.094 0.075 0.000 1.061 293 V CA -1.030 61.307 62.300 0.061 0.000 0.913 293 V CB 1.806 33.631 31.823 0.003 0.000 1.005 293 V HN 0.689 nan 8.190 nan 0.000 0.428 294 L N 4.831 126.105 121.223 0.084 0.000 2.342 294 L HA 0.734 5.076 4.340 0.002 0.000 0.285 294 L C 0.870 177.817 176.870 0.130 0.000 1.095 294 L CA 0.952 55.855 54.840 0.104 0.000 0.843 294 L CB 0.130 42.242 42.059 0.088 0.000 1.201 294 L HN 1.052 nan 8.230 nan 0.000 0.445 295 G N 2.843 111.757 108.800 0.190 0.000 2.508 295 G HA2 0.517 4.479 3.960 0.002 0.000 0.278 295 G HA3 0.517 4.479 3.960 0.002 0.000 0.278 295 G C -0.616 174.465 174.900 0.301 0.000 1.389 295 G CA 0.173 45.443 45.100 0.283 0.000 1.050 295 G HN 0.663 nan 8.290 nan 0.000 0.522 296 T N -3.658 111.142 114.554 0.411 0.000 2.775 296 T HA 0.428 4.780 4.350 0.002 0.000 0.320 296 T C 0.037 174.967 174.700 0.384 0.000 1.597 296 T CA 0.419 62.691 62.100 0.287 0.000 1.022 296 T CB 1.456 70.431 68.868 0.180 0.000 1.485 296 T HN 0.598 nan 8.240 nan 0.000 0.494 297 T N 1.462 116.094 114.554 0.130 0.000 3.040 297 T HA 0.253 4.604 4.350 0.002 0.000 0.266 297 T C -0.785 173.997 174.700 0.138 0.000 1.005 297 T CA 0.261 62.463 62.100 0.169 0.000 0.906 297 T CB -0.309 68.414 68.868 -0.242 0.000 1.082 297 T HN 0.656 nan 8.240 nan 0.000 0.531 298 Q N 2.431 122.302 119.800 0.119 0.000 2.306 298 Q HA -0.080 4.262 4.340 0.002 0.000 0.322 298 Q C -0.650 175.522 176.000 0.287 0.000 1.249 298 Q CA 0.531 56.407 55.803 0.123 0.000 0.769 298 Q CB -1.282 27.459 28.738 0.006 0.000 0.970 298 Q HN 0.796 nan 8.270 nan 0.000 0.324 299 E N 1.622 121.943 120.200 0.200 0.000 2.243 299 E HA 0.669 5.020 4.350 0.002 0.000 0.260 299 E C 0.594 177.234 176.600 0.068 0.000 0.985 299 E CA -0.887 55.584 56.400 0.118 0.000 0.858 299 E CB 1.292 30.986 29.700 -0.010 0.000 1.210 299 E HN 0.385 nan 8.360 nan 0.000 0.411 300 L N 0.365 121.451 121.223 -0.229 0.000 2.464 300 L HA 0.066 4.407 4.340 0.002 0.000 0.224 300 L C 1.752 178.587 176.870 -0.059 0.000 1.219 300 L CA -0.350 54.350 54.840 -0.232 0.000 0.831 300 L CB -0.060 41.732 42.059 -0.444 0.000 1.284 300 L HN 0.552 nan 8.230 nan 0.000 0.522 301 S N -0.454 115.227 115.700 -0.031 0.000 2.399 301 S HA -0.119 4.352 4.470 0.002 0.000 0.231 301 S C 1.761 176.365 174.600 0.006 0.000 1.022 301 S CA 0.719 58.929 58.200 0.018 0.000 0.983 301 S CB -0.077 63.141 63.200 0.030 0.000 0.803 301 S HN 0.436 nan 8.310 nan 0.000 0.480 302 V N 1.415 121.318 119.914 -0.020 0.000 2.307 302 V HA -0.127 3.994 4.120 0.002 0.000 0.245 302 V C 2.625 178.722 176.094 0.003 0.000 1.045 302 V CA 2.008 64.306 62.300 -0.002 0.000 1.024 302 V CB -1.420 30.395 31.823 -0.014 0.000 0.651 302 V HN 0.569 nan 8.190 nan 0.000 0.449 303 G N -0.629 108.157 108.800 -0.024 0.000 2.402 303 G HA2 -0.202 3.759 3.960 0.002 0.000 0.216 303 G HA3 -0.202 3.759 3.960 0.002 0.000 0.216 303 G C 1.684 176.587 174.900 0.005 0.000 1.162 303 G CA 1.403 46.492 45.100 -0.020 0.000 0.777 303 G HN 0.468 nan 8.290 nan 0.000 0.539 304 T N 1.600 116.167 114.554 0.021 0.000 2.867 304 T HA 0.062 4.414 4.350 0.002 0.000 0.268 304 T C 2.783 177.491 174.700 0.013 0.000 1.057 304 T CA 1.299 63.425 62.100 0.043 0.000 1.136 304 T CB -0.246 68.678 68.868 0.094 0.000 0.874 304 T HN 0.361 nan 8.240 nan 0.000 0.466 305 A N 1.534 124.363 122.820 0.014 0.000 1.902 305 A HA 0.176 4.497 4.320 0.002 0.000 0.217 305 A C 2.660 180.286 177.584 0.070 0.000 1.181 305 A CA 1.757 53.795 52.037 0.000 0.000 0.623 305 A CB -1.136 17.901 19.000 0.061 0.000 0.818 305 A HN 0.495 nan 8.150 nan 0.000 0.443 306 A N 0.768 123.654 122.820 0.110 0.000 1.865 306 A HA -0.198 4.123 4.320 0.002 0.000 0.217 306 A C 2.341 179.974 177.584 0.081 0.000 1.191 306 A CA 2.313 54.428 52.037 0.129 0.000 0.623 306 A CB -0.763 18.262 19.000 0.043 0.000 0.826 306 A HN 0.788 nan 8.150 nan 0.000 0.444 307 M N -1.337 118.283 119.600 0.034 0.000 2.229 307 M HA 0.076 4.557 4.480 0.002 0.000 0.264 307 M C 2.161 178.473 176.300 0.018 0.000 1.063 307 M CA 1.635 56.950 55.300 0.026 0.000 1.114 307 M CB -0.721 31.897 32.600 0.030 0.000 1.387 307 M HN 0.249 nan 8.290 nan 0.000 0.420 308 A N 0.897 123.702 122.820 -0.024 0.000 1.877 308 A HA -0.181 4.140 4.320 0.002 0.000 0.216 308 A C 1.749 179.280 177.584 -0.089 0.000 1.186 308 A CA 2.071 54.053 52.037 -0.090 0.000 0.620 308 A CB -1.378 17.509 19.000 -0.189 0.000 0.822 308 A HN 0.704 nan 8.150 nan 0.000 0.443 309 H N -0.904 118.174 119.070 0.013 0.000 2.319 309 H HA -0.089 4.469 4.556 0.002 0.000 0.299 309 H C 2.093 177.431 175.328 0.018 0.000 1.092 309 H CA 1.528 57.590 56.048 0.022 0.000 1.302 309 H CB -0.089 29.692 29.762 0.030 0.000 1.373 309 H HN 0.335 nan 8.280 nan 0.000 0.497 310 L N 0.498 121.796 121.223 0.124 0.000 2.017 310 L HA -0.117 4.224 4.340 0.002 0.000 0.208 310 L C 2.370 179.274 176.870 0.056 0.000 1.073 310 L CA 2.016 56.891 54.840 0.059 0.000 0.745 310 L CB -1.274 40.791 42.059 0.010 0.000 0.894 310 L HN 0.469 nan 8.230 nan 0.000 0.432 311 G N -0.565 108.263 108.800 0.046 0.000 2.469 311 G HA2 -0.300 3.661 3.960 0.002 0.000 0.219 311 G HA3 -0.300 3.661 3.960 0.002 0.000 0.219 311 G C 1.488 176.413 174.900 0.041 0.000 1.150 311 G CA 1.030 46.155 45.100 0.042 0.000 0.763 311 G HN 0.567 nan 8.290 nan 0.000 0.561 312 C N 1.389 120.709 119.300 0.034 0.000 2.539 312 C HA 0.224 4.686 4.460 0.002 0.000 0.271 312 C C 2.962 177.984 174.990 0.053 0.000 1.412 312 C CA 0.744 59.781 59.018 0.032 0.000 1.729 312 C CB -1.058 26.692 27.740 0.015 0.000 1.739 312 C HN 0.589 nan 8.230 nan 0.000 0.570 313 S N -0.700 115.041 115.700 0.069 0.000 2.502 313 S HA 0.254 4.725 4.470 0.002 0.000 0.215 313 S C 0.321 174.971 174.600 0.083 0.000 1.009 313 S CA -0.033 58.215 58.200 0.080 0.000 0.908 313 S CB -0.228 63.031 63.200 0.097 0.000 0.801 313 S HN 0.533 nan 8.310 nan 0.000 0.505 314 L N 2.737 124.007 121.223 0.078 0.000 2.397 314 L HA 0.321 4.662 4.340 0.002 0.000 0.271 314 L C 1.649 178.555 176.870 0.060 0.000 1.148 314 L CA 0.035 54.925 54.840 0.084 0.000 0.825 314 L CB 1.093 43.200 42.059 0.079 0.000 1.117 314 L HN 0.377 nan 8.230 nan 0.000 0.456 315 T N -3.104 111.482 114.554 0.053 0.000 3.040 315 T HA 0.021 4.373 4.350 0.002 0.000 0.250 315 T C 0.802 175.521 174.700 0.030 0.000 1.058 315 T CA -0.105 62.014 62.100 0.031 0.000 0.988 315 T CB -0.167 68.709 68.868 0.014 0.000 0.993 315 T HN 0.656 nan 8.240 nan 0.000 0.519 316 N N 1.369 120.095 118.700 0.044 0.000 2.389 316 N HA 0.244 4.985 4.740 0.002 0.000 0.260 316 N C -0.548 175.005 175.510 0.073 0.000 1.191 316 N CA -0.591 52.487 53.050 0.047 0.000 0.885 316 N CB -0.230 38.280 38.487 0.038 0.000 1.162 316 N HN 0.445 nan 8.380 nan 0.000 0.512 317 I N 0.927 121.538 120.570 0.069 0.000 2.330 317 I HA 0.242 4.413 4.170 0.002 0.000 0.286 317 I C -0.062 176.095 176.117 0.066 0.000 1.025 317 I CA -0.436 60.918 61.300 0.090 0.000 1.197 317 I CB 0.784 38.829 38.000 0.075 0.000 1.358 317 I HN 0.065 nan 8.210 nan 0.000 0.467 318 N N 5.067 123.818 118.700 0.085 0.000 2.241 318 N HA 0.206 4.947 4.740 0.002 0.000 0.238 318 N C -0.415 174.890 175.510 -0.341 0.000 1.244 318 N CA -0.231 52.761 53.050 -0.098 0.000 0.880 318 N CB 0.751 39.150 38.487 -0.146 0.000 1.179 318 N HN 0.587 nan 8.380 nan 0.000 0.513 319 H N -0.784 118.289 119.070 0.006 0.000 2.931 319 H HA 0.374 4.931 4.556 0.002 0.000 0.331 319 H C -0.291 175.026 175.328 -0.017 0.000 1.273 319 H CA -0.395 55.649 56.048 -0.008 0.000 1.171 319 H CB 0.684 30.439 29.762 -0.011 0.000 1.898 319 H HN -0.241 nan 8.280 nan 0.000 0.562 320 T N 1.142 115.757 114.554 0.102 0.000 2.851 320 T HA 0.325 4.677 4.350 0.002 0.000 0.298 320 T C 0.221 174.939 174.700 0.029 0.000 0.977 320 T CA -0.405 61.708 62.100 0.020 0.000 1.126 320 T CB 0.484 69.339 68.868 -0.022 0.000 0.916 320 T HN 0.439 nan 8.240 nan 0.000 0.529 321 S N 1.329 117.044 115.700 0.026 0.000 2.694 321 S HA 0.299 4.770 4.470 0.002 0.000 0.278 321 S C 0.561 175.181 174.600 0.034 0.000 1.152 321 S CA -0.907 57.318 58.200 0.041 0.000 1.010 321 S CB 0.652 63.889 63.200 0.062 0.000 1.104 321 S HN 0.722 nan 8.310 nan 0.000 0.547 322 D N 0.153 120.588 120.400 0.058 0.000 2.479 322 D HA 0.150 4.792 4.640 0.002 0.000 0.216 322 D C -2.332 174.005 176.300 0.060 0.000 1.110 322 D CA -0.037 53.989 54.000 0.044 0.000 0.841 322 D CB -0.743 40.098 40.800 0.068 0.000 1.040 322 D HN 0.308 nan 8.370 nan 0.000 0.505 323 P HA 0.048 nan 4.420 nan 0.000 0.269 323 P C 0.246 177.662 177.300 0.193 0.000 1.263 323 P CA 0.519 63.702 63.100 0.139 0.000 0.813 323 P CB 0.257 32.049 31.700 0.153 0.000 0.868 324 T N -0.940 113.630 114.554 0.026 0.000 3.393 324 T HA 0.256 4.608 4.350 0.002 0.000 0.298 324 T C 1.650 176.256 174.700 -0.157 0.000 1.004 324 T CA 0.090 62.075 62.100 -0.190 0.000 0.956 324 T CB -0.091 68.510 68.868 -0.444 0.000 1.182 324 T HN 0.249 nan 8.240 nan 0.000 0.497 325 G N 3.282 112.098 108.800 0.027 0.000 2.631 325 G HA2 -0.176 3.786 3.960 0.002 0.000 0.219 325 G HA3 -0.176 3.786 3.960 0.002 0.000 0.219 325 G C -0.662 174.320 174.900 0.136 0.000 1.214 325 G CA 1.112 46.247 45.100 0.058 0.000 0.785 325 G HN 0.455 nan 8.290 nan 0.000 0.596 326 P HA -0.063 nan 4.420 nan 0.000 0.220 326 P C 1.676 179.101 177.300 0.208 0.000 1.144 326 P CA 1.122 64.384 63.100 0.269 0.000 0.800 326 P CB 0.104 32.010 31.700 0.343 0.000 0.772 327 E N -1.550 118.700 120.200 0.084 0.000 2.318 327 E HA -0.002 4.350 4.350 0.002 0.000 0.193 327 E C 1.663 178.366 176.600 0.173 0.000 0.998 327 E CA 0.455 56.909 56.400 0.090 0.000 0.859 327 E CB -0.413 29.218 29.700 -0.115 0.000 0.812 327 E HN 0.223 nan 8.360 nan 0.000 0.492 328 L N -0.238 120.981 121.223 -0.006 0.000 2.249 328 L HA 0.066 4.408 4.340 0.002 0.000 0.207 328 L C 0.099 176.858 176.870 -0.185 0.000 1.090 328 L CA 0.787 55.581 54.840 -0.077 0.000 0.802 328 L CB -0.063 41.767 42.059 -0.382 0.000 0.947 328 L HN -0.120 nan 8.230 nan 0.000 0.453 329 Y N -0.660 119.612 120.300 -0.046 0.000 2.319 329 Y HA 0.211 4.762 4.550 0.002 0.000 0.328 329 Y C 1.463 177.199 175.900 -0.273 0.000 1.133 329 Y CA 0.071 58.072 58.100 -0.165 0.000 1.265 329 Y CB 0.774 39.154 38.460 -0.134 0.000 1.218 329 Y HN -0.025 nan 8.280 nan 0.000 0.508 330 V N 0.763 120.524 119.914 -0.255 0.000 2.515 330 V HA 0.135 4.257 4.120 0.002 0.000 0.250 330 V C 0.835 176.908 176.094 -0.036 0.000 1.058 330 V CA 1.546 63.692 62.300 -0.257 0.000 1.064 330 V CB -0.899 30.809 31.823 -0.191 0.000 0.675 330 V HN 0.732 nan 8.190 nan 0.000 0.461 331 G N -1.254 107.465 108.800 -0.135 0.000 2.735 331 G HA2 0.638 4.599 3.960 0.002 0.000 0.301 331 G HA3 0.638 4.599 3.960 0.002 0.000 0.301 331 G C -1.789 172.959 174.900 -0.254 0.000 1.279 331 G CA -0.069 44.891 45.100 -0.233 0.000 1.019 331 G HN 0.326 nan 8.290 nan 0.000 0.497 332 D N -2.470 117.814 120.400 -0.193 0.000 2.713 332 D HA 0.297 4.938 4.640 0.002 0.000 0.306 332 D C 0.293 176.567 176.300 -0.045 0.000 1.299 332 D CA -0.059 53.855 54.000 -0.144 0.000 0.823 332 D CB 1.747 42.532 40.800 -0.024 0.000 1.353 332 D HN 0.693 nan 8.370 nan 0.000 0.447 333 V N -0.779 119.110 119.914 -0.042 0.000 3.253 333 V HA 0.405 4.526 4.120 0.002 0.000 0.320 333 V C 0.378 176.482 176.094 0.016 0.000 1.442 333 V CA 0.049 62.356 62.300 0.013 0.000 1.097 333 V CB 0.084 31.897 31.823 -0.017 0.000 1.008 333 V HN 0.372 nan 8.190 nan 0.000 0.463 334 V N -2.593 117.333 119.914 0.020 0.000 3.103 334 V HA 0.599 4.721 4.120 0.002 0.000 0.318 334 V C 1.232 177.346 176.094 0.034 0.000 1.114 334 V CA -0.634 61.681 62.300 0.024 0.000 1.020 334 V CB 1.912 33.748 31.823 0.022 0.000 1.085 334 V HN 0.104 nan 8.190 nan 0.000 0.446 335 K N 0.688 121.106 120.400 0.030 0.000 2.057 335 K HA 0.062 4.383 4.320 0.002 0.000 0.206 335 K C -0.133 176.488 176.600 0.035 0.000 1.050 335 K CA 1.677 57.982 56.287 0.031 0.000 0.935 335 K CB -0.119 32.396 32.500 0.024 0.000 0.715 335 K HN 0.805 nan 8.250 nan 0.000 0.439 336 N N 0.584 119.305 118.700 0.035 0.000 2.480 336 N HA 0.179 4.921 4.740 0.002 0.000 0.289 336 N C -1.312 174.223 175.510 0.042 0.000 1.073 336 N CA -0.495 52.578 53.050 0.037 0.000 0.885 336 N CB 1.677 40.180 38.487 0.026 0.000 1.421 336 N HN -0.049 nan 8.380 nan 0.000 0.503 337 R N 0.050 120.586 120.500 0.059 0.000 2.827 337 R HA 0.237 4.578 4.340 0.002 0.000 0.269 337 R C 0.382 176.717 176.300 0.059 0.000 1.048 337 R CA -0.684 55.460 56.100 0.075 0.000 1.173 337 R CB 0.236 30.607 30.300 0.118 0.000 1.070 337 R HN 0.381 nan 8.270 nan 0.000 0.498 338 V N -1.206 118.738 119.914 0.051 0.000 2.963 338 V HA 0.170 4.291 4.120 0.002 0.000 0.306 338 V C 0.547 176.622 176.094 -0.032 0.000 1.077 338 V CA -0.524 61.764 62.300 -0.020 0.000 1.124 338 V CB 1.019 32.797 31.823 -0.074 0.000 0.987 338 V HN 0.906 nan 8.190 nan 0.000 0.487 339 T N 1.682 116.183 114.554 -0.090 0.000 2.829 339 T HA 0.640 4.991 4.350 0.002 0.000 0.282 339 T C -1.000 173.635 174.700 -0.108 0.000 0.990 339 T CA -0.414 61.657 62.100 -0.048 0.000 1.028 339 T CB 0.914 69.732 68.868 -0.084 0.000 0.951 339 T HN 0.622 nan 8.240 nan 0.000 0.460 340 Y N 1.466 121.868 120.300 0.170 0.000 2.341 340 Y HA 0.661 5.212 4.550 0.002 0.000 0.338 340 Y C 0.176 176.120 175.900 0.073 0.000 0.965 340 Y CA -0.944 57.264 58.100 0.180 0.000 1.108 340 Y CB 2.170 40.756 38.460 0.210 0.000 1.180 340 Y HN 0.629 nan 8.280 nan 0.000 0.458 341 K N 2.901 123.478 120.400 0.296 0.000 2.578 341 K HA 0.367 4.688 4.320 0.002 0.000 0.250 341 K C -1.015 175.700 176.600 0.192 0.000 0.955 341 K CA -0.537 55.856 56.287 0.176 0.000 0.825 341 K CB 0.676 33.275 32.500 0.165 0.000 1.151 341 K HN 0.575 nan 8.250 nan 0.000 0.432 342 D N 3.571 123.970 120.400 -0.003 0.000 2.800 342 D HA -0.165 4.476 4.640 0.002 0.000 0.232 342 D C 0.420 176.698 176.300 -0.037 0.000 1.137 342 D CA 1.899 55.912 54.000 0.023 0.000 0.718 342 D CB -1.198 39.716 40.800 0.190 0.000 1.084 342 D HN 1.068 nan 8.370 nan 0.000 0.432 343 G N -0.803 107.797 108.800 -0.333 0.000 2.176 343 G HA2 -0.336 3.625 3.960 0.002 0.000 0.252 343 G HA3 -0.336 3.625 3.960 0.002 0.000 0.252 343 G C -0.182 174.578 174.900 -0.234 0.000 1.024 343 G CA 0.432 45.334 45.100 -0.331 0.000 0.755 343 G HN 0.472 nan 8.290 nan 0.000 0.507 344 Y N -1.592 118.710 120.300 0.003 0.000 2.409 344 Y HA 0.624 5.176 4.550 0.002 0.000 0.343 344 Y C 0.190 176.090 175.900 0.001 0.000 0.973 344 Y CA -1.263 56.813 58.100 -0.040 0.000 1.064 344 Y CB 1.895 40.218 38.460 -0.229 0.000 1.207 344 Y HN 0.220 nan 8.280 nan 0.000 0.452 345 L N 4.236 125.507 121.223 0.079 0.000 2.265 345 L HA 0.451 4.792 4.340 0.002 0.000 0.288 345 L C -1.564 175.191 176.870 -0.191 0.000 1.058 345 L CA -0.603 54.142 54.840 -0.159 0.000 0.809 345 L CB -0.136 41.873 42.059 -0.084 0.000 1.179 345 L HN 0.484 nan 8.230 nan 0.000 0.429 346 Y N 3.885 124.063 120.300 -0.205 0.000 2.308 346 Y HA 0.589 5.141 4.550 0.002 0.000 0.329 346 Y C 0.840 176.639 175.900 -0.169 0.000 1.111 346 Y CA -0.098 57.919 58.100 -0.138 0.000 1.179 346 Y CB 1.363 39.751 38.460 -0.120 0.000 1.201 346 Y HN 0.814 nan 8.280 nan 0.000 0.483 347 A N 6.123 128.919 122.820 -0.041 0.000 2.440 347 A HA 0.379 4.700 4.320 0.002 0.000 0.251 347 A C -2.370 175.150 177.584 -0.107 0.000 1.089 347 A CA -1.440 50.504 52.037 -0.154 0.000 0.779 347 A CB -0.373 18.559 19.000 -0.113 0.000 1.022 347 A HN 0.514 nan 8.150 nan 0.000 0.492 348 P HA -0.028 nan 4.420 nan 0.000 0.267 348 P C -0.188 177.151 177.300 0.066 0.000 1.201 348 P CA -0.133 62.941 63.100 -0.043 0.000 0.775 348 P CB 0.391 32.092 31.700 0.001 0.000 0.854 349 D N 1.642 122.082 120.400 0.067 0.000 2.662 349 D HA -0.133 4.508 4.640 0.002 0.000 0.237 349 D C 1.144 177.509 176.300 0.108 0.000 1.154 349 D CA 0.511 54.553 54.000 0.070 0.000 0.861 349 D CB 0.304 41.132 40.800 0.047 0.000 1.146 349 D HN 0.267 nan 8.370 nan 0.000 0.518 350 R N 2.337 122.898 120.500 0.101 0.000 2.328 350 R HA -0.057 4.285 4.340 0.002 0.000 0.207 350 R C 1.473 177.817 176.300 0.073 0.000 1.056 350 R CA 0.664 56.829 56.100 0.108 0.000 1.016 350 R CB 0.254 30.610 30.300 0.093 0.000 0.872 350 R HN 0.254 nan 8.270 nan 0.000 0.471 351 S N -0.543 115.192 115.700 0.057 0.000 2.458 351 S HA 0.075 4.547 4.470 0.002 0.000 0.223 351 S C 0.332 174.954 174.600 0.036 0.000 1.019 351 S CA 0.013 58.237 58.200 0.039 0.000 0.937 351 S CB 0.534 63.751 63.200 0.029 0.000 0.788 351 S HN 0.011 nan 8.310 nan 0.000 0.511 352 V N 4.858 124.800 119.914 0.047 0.000 2.508 352 V HA 0.105 4.226 4.120 0.002 0.000 0.281 352 V C 0.407 176.524 176.094 0.038 0.000 1.041 352 V CA -0.659 61.666 62.300 0.042 0.000 1.016 352 V CB 0.233 32.087 31.823 0.053 0.000 0.984 352 V HN 0.410 nan 8.190 nan 0.000 0.478 353 K N 4.432 124.844 120.400 0.020 0.000 2.355 353 K HA 0.537 4.858 4.320 0.002 0.000 0.270 353 K C 0.725 177.329 176.600 0.006 0.000 1.003 353 K CA 0.340 56.631 56.287 0.005 0.000 0.957 353 K CB 0.366 32.865 32.500 -0.001 0.000 0.939 353 K HN 1.132 nan 8.250 nan 0.000 0.482 354 G N 1.312 110.101 108.800 -0.019 0.000 2.525 354 G HA2 -0.304 3.657 3.960 0.002 0.000 0.248 354 G HA3 -0.304 3.657 3.960 0.002 0.000 0.248 354 G C 0.196 175.074 174.900 -0.036 0.000 1.238 354 G CA -0.010 45.077 45.100 -0.021 0.000 0.926 354 G HN 0.487 nan 8.290 nan 0.000 0.574 355 L N 2.435 123.670 121.223 0.021 0.000 2.275 355 L HA 0.316 4.657 4.340 0.002 0.000 0.215 355 L C 2.704 179.713 176.870 0.232 0.000 1.119 355 L CA 2.619 57.522 54.840 0.105 0.000 0.790 355 L CB -1.055 41.068 42.059 0.108 0.000 0.919 355 L HN 2.425 nan 8.230 nan 0.000 0.443 356 G N -0.845 108.034 108.800 0.131 0.000 2.149 356 G HA2 -0.219 3.742 3.960 0.002 0.000 0.235 356 G HA3 -0.219 3.742 3.960 0.002 0.000 0.235 356 G C 0.270 175.225 174.900 0.092 0.000 1.018 356 G CA 0.257 45.433 45.100 0.127 0.000 0.728 356 G HN 0.146 nan 8.290 nan 0.000 0.508 357 I N -0.414 120.202 120.570 0.077 0.000 2.934 357 I HA 0.655 4.827 4.170 0.002 0.000 0.306 357 I C -0.139 176.004 176.117 0.043 0.000 1.110 357 I CA -1.235 60.098 61.300 0.055 0.000 1.019 357 I CB 2.123 40.156 38.000 0.055 0.000 1.227 357 I HN 0.205 nan 8.210 nan 0.000 0.434 358 E N 3.618 123.838 120.200 0.034 0.000 2.263 358 E HA 0.463 4.814 4.350 0.002 0.000 0.268 358 E C -1.367 175.247 176.600 0.024 0.000 0.884 358 E CA -0.604 55.814 56.400 0.029 0.000 0.766 358 E CB 2.276 31.992 29.700 0.027 0.000 1.196 358 E HN 0.408 nan 8.360 nan 0.000 0.416 359 L N 2.533 123.769 121.223 0.022 0.000 2.439 359 L HA 0.182 4.524 4.340 0.002 0.000 0.269 359 L C 0.188 177.063 176.870 0.009 0.000 1.179 359 L CA 0.142 54.990 54.840 0.013 0.000 0.828 359 L CB 0.428 42.493 42.059 0.010 0.000 1.106 359 L HN 0.504 nan 8.230 nan 0.000 0.467 360 D N 1.722 122.126 120.400 0.006 0.000 2.464 360 D HA 0.077 4.718 4.640 0.002 0.000 0.243 360 D C 0.806 177.099 176.300 -0.011 0.000 1.104 360 D CA -0.350 53.654 54.000 0.005 0.000 0.883 360 D CB 1.034 41.846 40.800 0.020 0.000 1.050 360 D HN 0.386 nan 8.370 nan 0.000 0.524 361 E N 1.329 121.514 120.200 -0.026 0.000 2.187 361 E HA -0.203 4.149 4.350 0.002 0.000 0.199 361 E C 1.769 178.340 176.600 -0.049 0.000 1.004 361 E CA 1.230 57.599 56.400 -0.052 0.000 0.813 361 E CB -0.099 29.573 29.700 -0.046 0.000 0.736 361 E HN 0.620 nan 8.360 nan 0.000 0.468 362 S N 0.600 116.280 115.700 -0.033 0.000 2.383 362 S HA -0.090 4.381 4.470 0.002 0.000 0.227 362 S C 2.238 176.807 174.600 -0.052 0.000 1.026 362 S CA 0.770 58.945 58.200 -0.041 0.000 0.981 362 S CB -0.573 62.608 63.200 -0.032 0.000 0.818 362 S HN 0.194 nan 8.310 nan 0.000 0.472 363 L N 0.646 121.860 121.223 -0.017 0.000 2.093 363 L HA 0.035 4.377 4.340 0.002 0.000 0.208 363 L C 2.720 179.622 176.870 0.052 0.000 1.085 363 L CA 0.903 55.760 54.840 0.028 0.000 0.755 363 L CB -0.645 41.484 42.059 0.117 0.000 0.904 363 L HN 0.297 nan 8.230 nan 0.000 0.435 364 L N -0.132 121.097 121.223 0.010 0.000 1.989 364 L HA -0.246 4.095 4.340 0.002 0.000 0.211 364 L C 2.902 179.755 176.870 -0.028 0.000 1.071 364 L CA 1.469 56.300 54.840 -0.015 0.000 0.749 364 L CB -0.638 41.346 42.059 -0.125 0.000 0.890 364 L HN 0.276 nan 8.230 nan 0.000 0.431 365 A N -0.196 122.586 122.820 -0.062 0.000 1.902 365 A HA -0.266 4.055 4.320 0.002 0.000 0.217 365 A C 2.363 179.894 177.584 -0.089 0.000 1.181 365 A CA 1.996 53.995 52.037 -0.063 0.000 0.623 365 A CB -0.467 18.495 19.000 -0.063 0.000 0.818 365 A HN 0.358 nan 8.150 nan 0.000 0.443 366 K N -1.526 118.781 120.400 -0.155 0.000 2.009 366 K HA -0.185 4.136 4.320 0.002 0.000 0.210 366 K C 1.239 177.622 176.600 -0.363 0.000 1.049 366 K CA 1.883 57.982 56.287 -0.314 0.000 0.929 366 K CB -0.314 31.879 32.500 -0.511 0.000 0.714 366 K HN 0.518 nan 8.250 nan 0.000 0.440 367 Y N 1.442 121.723 120.300 -0.031 0.000 2.461 367 Y HA 0.132 4.684 4.550 0.002 0.000 0.277 367 Y C 0.650 176.532 175.900 -0.030 0.000 1.182 367 Y CA -0.170 57.910 58.100 -0.033 0.000 1.276 367 Y CB -0.105 38.331 38.460 -0.040 0.000 1.087 367 Y HN 0.146 nan 8.280 nan 0.000 0.519 368 Q N 1.572 121.410 119.800 0.064 0.000 2.304 368 Q HA 0.077 4.418 4.340 0.002 0.000 0.301 368 Q C -0.921 175.097 176.000 0.030 0.000 1.063 368 Q CA 0.659 56.488 55.803 0.044 0.000 0.947 368 Q CB 0.775 29.524 28.738 0.019 0.000 1.201 368 Q HN 0.111 nan 8.270 nan 0.000 0.389 369 V N 7.065 126.990 119.914 0.019 0.000 2.789 369 V HA 0.220 4.341 4.120 0.002 0.000 0.311 369 V C -1.462 174.621 176.094 -0.018 0.000 1.073 369 V CA -1.154 61.140 62.300 -0.009 0.000 0.921 369 V CB 1.796 33.599 31.823 -0.034 0.000 1.009 369 V HN 0.745 nan 8.190 nan 0.000 0.426 370 P HA -0.113 nan 4.420 nan 0.000 0.216 370 P C -0.190 177.087 177.300 -0.040 0.000 1.150 370 P CA 1.609 64.704 63.100 -0.008 0.000 0.837 370 P CB 0.306 32.007 31.700 0.002 0.000 0.786 371 D N -2.553 117.800 120.400 -0.077 0.000 2.946 371 D HA 0.172 4.814 4.640 0.002 0.000 0.337 371 D C 0.019 176.211 176.300 -0.181 0.000 1.332 371 D CA -0.772 53.149 54.000 -0.133 0.000 0.935 371 D CB -0.101 40.641 40.800 -0.098 0.000 1.440 371 D HN -0.151 nan 8.370 nan 0.000 0.540 372 L N 0.622 121.703 121.223 -0.236 0.000 2.791 372 L HA 0.309 4.650 4.340 0.002 0.000 0.239 372 L C 0.420 177.095 176.870 -0.325 0.000 1.203 372 L CA -0.429 54.215 54.840 -0.326 0.000 1.002 372 L CB -0.346 41.440 42.059 -0.455 0.000 1.295 372 L HN 0.443 nan 8.230 nan 0.000 0.504 373 S N -1.253 114.331 115.700 -0.193 0.000 2.566 373 S HA 0.091 4.562 4.470 0.002 0.000 0.280 373 S C -0.385 174.111 174.600 -0.173 0.000 1.343 373 S CA -0.538 57.599 58.200 -0.105 0.000 1.036 373 S CB 0.539 63.728 63.200 -0.017 0.000 0.866 373 S HN 0.184 nan 8.310 nan 0.000 0.526 374 W N 0.755 122.039 121.300 -0.026 0.000 2.141 374 W HA 0.482 5.143 4.660 0.003 0.000 0.354 374 W C 0.811 177.296 176.519 -0.056 0.000 1.297 374 W CA -0.326 56.993 57.345 -0.044 0.000 1.380 374 W CB 0.532 29.975 29.460 -0.027 0.000 1.168 374 W HN 0.619 nan 8.180 nan 0.000 0.639 375 D N -0.354 120.184 120.400 0.230 0.000 2.525 375 D HA 0.149 4.791 4.640 0.002 0.000 0.249 375 D C -1.009 175.347 176.300 0.095 0.000 1.072 375 D CA -0.784 53.270 54.000 0.090 0.000 1.067 375 D CB 1.040 41.836 40.800 -0.007 0.000 1.282 375 D HN 0.311 nan 8.370 nan 0.000 0.587 376 N N 0.088 118.807 118.700 0.032 0.000 2.416 376 N HA 0.215 4.956 4.740 0.002 0.000 0.271 376 N C -0.625 174.886 175.510 0.001 0.000 1.245 376 N CA 0.050 53.108 53.050 0.013 0.000 0.940 376 N CB 0.894 39.381 38.487 -0.000 0.000 1.175 376 N HN 0.002 nan 8.380 nan 0.000 0.483 377 V N 2.017 121.931 119.914 0.001 0.000 3.049 377 V HA 0.483 4.605 4.120 0.002 0.000 0.309 377 V C -0.088 175.991 176.094 -0.025 0.000 1.148 377 V CA -0.535 61.764 62.300 -0.003 0.000 0.990 377 V CB 2.331 34.175 31.823 0.036 0.000 1.039 377 V HN 0.699 nan 8.190 nan 0.000 0.430 378 T N 1.988 116.547 114.554 0.007 0.000 2.944 378 T HA 0.483 4.834 4.350 0.002 0.000 0.284 378 T C 1.034 175.724 174.700 -0.016 0.000 1.010 378 T CA 0.062 62.160 62.100 -0.003 0.000 1.025 378 T CB 1.572 70.471 68.868 0.052 0.000 1.079 378 T HN 0.492 nan 8.240 nan 0.000 0.516 379 V N 1.087 120.959 119.914 -0.070 0.000 2.287 379 V HA -0.180 3.941 4.120 0.002 0.000 0.248 379 V C 2.532 178.609 176.094 -0.029 0.000 1.053 379 V CA 2.170 64.411 62.300 -0.100 0.000 1.027 379 V CB -1.277 30.440 31.823 -0.176 0.000 0.646 379 V HN 1.014 nan 8.190 nan 0.000 0.447 380 H N -0.449 118.630 119.070 0.016 0.000 2.352 380 H HA -0.205 4.352 4.556 0.002 0.000 0.299 380 H C 2.543 177.885 175.328 0.024 0.000 1.097 380 H CA 1.885 57.947 56.048 0.023 0.000 1.311 380 H CB 0.052 29.834 29.762 0.034 0.000 1.377 380 H HN 0.501 nan 8.280 nan 0.000 0.504 381 Q N 0.165 120.072 119.800 0.178 0.000 2.124 381 Q HA -0.132 4.209 4.340 0.002 0.000 0.202 381 Q C 2.341 178.437 176.000 0.160 0.000 0.977 381 Q CA 1.035 56.933 55.803 0.158 0.000 0.850 381 Q CB 0.044 28.888 28.738 0.177 0.000 0.901 381 Q HN 0.515 nan 8.270 nan 0.000 0.429 382 L N 0.341 121.647 121.223 0.138 0.000 2.093 382 L HA -0.202 4.140 4.340 0.002 0.000 0.208 382 L C 2.346 179.212 176.870 -0.005 0.000 1.085 382 L CA 1.161 56.063 54.840 0.104 0.000 0.755 382 L CB -0.293 41.797 42.059 0.052 0.000 0.904 382 L HN 0.302 nan 8.230 nan 0.000 0.435 383 Q N -0.365 119.458 119.800 0.038 0.000 2.123 383 Q HA -0.149 4.193 4.340 0.002 0.000 0.199 383 Q C 1.246 177.225 176.000 -0.034 0.000 0.966 383 Q CA 1.210 57.051 55.803 0.063 0.000 0.845 383 Q CB 0.072 28.880 28.738 0.117 0.000 0.907 383 Q HN 0.470 nan 8.270 nan 0.000 0.439 384 D N -0.260 120.097 120.400 -0.071 0.000 2.354 384 D HA 0.015 4.657 4.640 0.002 0.000 0.209 384 D C -0.050 176.042 176.300 -0.346 0.000 1.015 384 D CA 0.161 54.065 54.000 -0.159 0.000 0.867 384 D CB 0.441 41.200 40.800 -0.069 0.000 0.933 384 D HN 0.011 nan 8.370 nan 0.000 0.520 385 R N 0.412 120.593 120.500 -0.532 0.000 3.531 385 R HA -0.114 4.227 4.340 0.002 0.000 0.280 385 R C 0.097 175.908 176.300 -0.814 0.000 1.130 385 R CA 0.676 56.083 56.100 -1.156 0.000 0.757 385 R CB -3.403 26.151 30.300 -1.243 0.000 1.218 385 R HN 0.408 nan 8.270 nan 0.000 0.454 386 T N -3.264 111.150 114.554 -0.234 0.000 2.949 386 T HA 0.941 5.292 4.350 0.002 0.000 0.287 386 T C 0.266 175.067 174.700 0.169 0.000 1.034 386 T CA -0.174 61.896 62.100 -0.049 0.000 1.018 386 T CB 2.924 71.767 68.868 -0.041 0.000 1.135 386 T HN 0.486 nan 8.240 nan 0.000 0.532 387 A N 0.000 122.868 122.820 0.080 0.000 2.254 387 A HA 0.000 4.321 4.320 0.002 0.000 0.244 387 A CA 0.000 52.068 52.037 0.051 0.000 0.836 387 A CB 0.000 19.010 19.000 0.016 0.000 0.831 387 A HN 0.000 nan 8.150 nan 0.000 0.486