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 1xso_1_B DATA FIRST_RESID 2 DATA SEQUENCE VKAVCVLAGS GDVKGVVHFE QQDGAVSVEG KIEGLTDGLH GFHIHVFGDN DATA SEQUENCE TNGcMSAGSH FNPENKNHGA PGDTDRHVGD LGNVTAEXGG VAQFKITDSL DATA SEQUENCE ISLKGPNSII GRTAVVHEKA DDLGKGGNDE SLKTGNAGGR LAcGVIGYSP 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.177 176.094 0.139 0.000 1.182 2 V CA 0.000 62.371 62.300 0.119 0.000 1.235 2 V CB 0.000 31.911 31.823 0.147 0.000 1.184 3 K N 3.372 123.872 120.400 0.167 0.000 2.375 3 K HA 0.959 5.282 4.320 0.005 0.000 0.249 3 K C -0.715 176.005 176.600 0.201 0.000 0.942 3 K CA -0.175 56.221 56.287 0.181 0.000 0.806 3 K CB 2.327 34.920 32.500 0.156 0.000 1.227 3 K HN 1.153 nan 8.250 nan 0.000 0.430 4 A N 1.126 124.077 122.820 0.218 0.000 2.569 4 A HA 0.848 5.171 4.320 0.005 0.000 0.290 4 A C -1.666 176.093 177.584 0.292 0.000 1.136 4 A CA -0.714 51.421 52.037 0.163 0.000 0.710 4 A CB 2.029 21.012 19.000 -0.028 0.000 1.303 4 A HN 0.405 nan 8.150 nan 0.000 0.413 5 V N -1.043 118.987 119.914 0.195 0.000 3.178 5 V HA 0.707 4.830 4.120 0.005 0.000 0.302 5 V C -1.463 174.696 176.094 0.109 0.000 1.262 5 V CA -0.220 62.151 62.300 0.118 0.000 1.030 5 V CB 1.892 33.699 31.823 -0.027 0.000 1.074 5 V HN 1.736 nan 8.190 nan 0.000 0.438 6 C N 3.740 123.089 119.300 0.082 0.000 2.880 6 C HA 0.782 5.245 4.460 0.005 0.000 0.320 6 C C -1.008 173.988 174.990 0.010 0.000 1.176 6 C CA -0.326 58.732 59.018 0.067 0.000 1.390 6 C CB 1.376 29.236 27.740 0.200 0.000 1.846 6 C HN 0.830 nan 8.230 nan 0.000 0.478 7 V N 6.070 125.987 119.914 0.005 0.000 2.370 7 V HA 0.459 4.582 4.120 0.005 0.000 0.279 7 V C -0.449 175.654 176.094 0.016 0.000 1.029 7 V CA -0.322 61.976 62.300 -0.003 0.000 0.870 7 V CB 1.226 33.044 31.823 -0.007 0.000 0.984 7 V HN 0.653 nan 8.190 nan 0.000 0.451 8 L N 5.009 126.245 121.223 0.023 0.000 2.292 8 L HA 0.853 5.196 4.340 0.005 0.000 0.284 8 L C 0.331 177.207 176.870 0.010 0.000 1.065 8 L CA 0.284 55.142 54.840 0.030 0.000 0.806 8 L CB 1.145 43.240 42.059 0.061 0.000 1.175 8 L HN 0.780 nan 8.230 nan 0.000 0.431 9 A N 1.374 124.194 122.820 0.001 0.000 2.587 9 A HA 0.982 5.305 4.320 0.005 0.000 0.293 9 A C -0.351 177.225 177.584 -0.013 0.000 1.087 9 A CA 0.098 52.132 52.037 -0.006 0.000 0.692 9 A CB 1.705 20.702 19.000 -0.005 0.000 1.291 9 A HN 0.796 nan 8.150 nan 0.000 0.407 10 G N -1.023 107.769 108.800 -0.013 0.000 2.815 10 G HA2 0.534 4.497 3.960 0.005 0.000 0.305 10 G HA3 0.534 4.497 3.960 0.005 0.000 0.305 10 G C 0.541 175.434 174.900 -0.011 0.000 1.277 10 G CA 0.575 45.665 45.100 -0.016 0.000 0.795 10 G HN 1.626 nan 8.290 nan 0.000 0.528 11 S N -1.174 114.520 115.700 -0.009 0.000 2.575 11 S HA 0.445 4.918 4.470 0.005 0.000 0.215 11 S C 1.070 175.668 174.600 -0.003 0.000 0.966 11 S CA 0.708 58.905 58.200 -0.005 0.000 0.911 11 S CB 0.202 63.400 63.200 -0.003 0.000 0.780 11 S HN 1.110 nan 8.310 nan 0.000 0.514 12 G N 0.778 109.576 108.800 -0.004 0.000 3.211 12 G HA2 0.412 4.375 3.960 0.005 0.000 0.167 12 G HA3 0.412 4.375 3.960 0.005 0.000 0.167 12 G C -0.613 174.284 174.900 -0.005 0.000 1.212 12 G CA -0.378 44.721 45.100 -0.002 0.000 0.928 12 G HN 0.219 nan 8.290 nan 0.000 0.607 13 D N 0.093 120.489 120.400 -0.006 0.000 2.342 13 D HA 0.135 4.778 4.640 0.005 0.000 0.221 13 D C 0.469 176.761 176.300 -0.013 0.000 1.101 13 D CA 0.160 54.155 54.000 -0.008 0.000 0.837 13 D CB 1.080 41.877 40.800 -0.005 0.000 0.938 13 D HN -0.039 nan 8.370 nan 0.000 0.508 14 V N 2.193 122.096 119.914 -0.018 0.000 2.530 14 V HA 0.207 4.330 4.120 0.005 0.000 0.282 14 V C 0.435 176.518 176.094 -0.018 0.000 1.048 14 V CA -0.026 62.258 62.300 -0.027 0.000 0.997 14 V CB 1.008 32.806 31.823 -0.041 0.000 0.987 14 V HN 0.154 nan 8.190 nan 0.000 0.477 15 K N 3.361 123.752 120.400 -0.015 0.000 2.555 15 K HA 0.910 5.233 4.320 0.005 0.000 0.279 15 K C -0.448 176.150 176.600 -0.004 0.000 0.986 15 K CA -0.706 55.577 56.287 -0.007 0.000 0.880 15 K CB 2.564 35.059 32.500 -0.007 0.000 1.474 15 K HN 0.899 nan 8.250 nan 0.000 0.433 16 G N -0.066 108.735 108.800 0.001 0.000 2.340 16 G HA2 0.456 4.419 3.960 0.005 0.000 0.299 16 G HA3 0.456 4.419 3.960 0.005 0.000 0.299 16 G C -1.959 172.934 174.900 -0.012 0.000 1.291 16 G CA -0.571 44.527 45.100 -0.004 0.000 0.841 16 G HN 0.463 nan 8.290 nan 0.000 0.500 17 V N -0.486 119.403 119.914 -0.042 0.000 2.760 17 V HA 0.726 4.849 4.120 0.005 0.000 0.309 17 V C -0.574 175.424 176.094 -0.159 0.000 1.077 17 V CA -0.678 61.564 62.300 -0.097 0.000 0.910 17 V CB 1.805 33.567 31.823 -0.101 0.000 1.008 17 V HN 0.815 nan 8.190 nan 0.000 0.424 18 V N 3.632 123.422 119.914 -0.206 0.000 2.588 18 V HA 0.552 4.675 4.120 0.005 0.000 0.304 18 V C -0.783 175.047 176.094 -0.440 0.000 1.042 18 V CA -0.665 61.469 62.300 -0.278 0.000 0.877 18 V CB 1.942 33.710 31.823 -0.092 0.000 0.996 18 V HN 0.864 nan 8.190 nan 0.000 0.425 19 H N 3.940 122.814 119.070 -0.328 0.000 2.457 19 H HA 0.610 5.169 4.556 0.006 0.000 0.335 19 H C -1.429 173.658 175.328 -0.403 0.000 1.115 19 H CA -0.271 55.651 56.048 -0.209 0.000 1.219 19 H CB 1.981 31.671 29.762 -0.121 0.000 1.471 19 H HN 0.479 nan 8.280 nan 0.000 0.491 20 F N 0.738 120.773 119.950 0.142 0.000 2.551 20 F HA 0.325 4.854 4.527 0.004 0.000 0.316 20 F C 0.320 176.177 175.800 0.096 0.000 1.089 20 F CA -0.718 57.347 58.000 0.108 0.000 0.915 20 F CB 2.325 41.373 39.000 0.080 0.000 1.186 20 F HN 0.480 nan 8.300 nan 0.000 0.456 21 E N 1.930 122.275 120.200 0.241 0.000 2.356 21 E HA 0.434 4.787 4.350 0.005 0.000 0.275 21 E C -1.862 174.823 176.600 0.141 0.000 0.904 21 E CA -0.738 55.760 56.400 0.164 0.000 0.757 21 E CB 2.445 32.207 29.700 0.103 0.000 1.232 21 E HN 0.721 nan 8.360 nan 0.000 0.442 22 Q N 2.903 122.773 119.800 0.117 0.000 2.289 22 Q HA 0.244 4.587 4.340 0.005 0.000 0.270 22 Q C -1.703 174.342 176.000 0.075 0.000 1.038 22 Q CA -0.660 55.201 55.803 0.096 0.000 0.812 22 Q CB 1.763 30.560 28.738 0.098 0.000 1.300 22 Q HN 0.538 nan 8.270 nan 0.000 0.427 23 Q N 3.615 123.451 119.800 0.061 0.000 2.282 23 Q HA 0.282 4.625 4.340 0.005 0.000 0.260 23 Q C -0.354 175.672 176.000 0.044 0.000 0.964 23 Q CA -0.555 55.277 55.803 0.048 0.000 0.880 23 Q CB 1.989 30.750 28.738 0.039 0.000 1.286 23 Q HN 0.801 nan 8.270 nan 0.000 0.445 24 D N 1.306 121.729 120.400 0.039 0.000 4.541 24 D HA -0.360 4.283 4.640 0.005 0.000 0.246 24 D C 0.780 177.104 176.300 0.039 0.000 0.855 24 D CA 2.320 56.341 54.000 0.035 0.000 1.958 24 D CB -1.205 39.612 40.800 0.029 0.000 1.116 24 D HN 1.011 nan 8.370 nan 0.000 0.413 25 G N 0.846 109.672 108.800 0.043 0.000 2.343 25 G HA2 0.462 4.425 3.960 0.005 0.000 0.562 25 G HA3 0.462 4.425 3.960 0.005 0.000 0.562 25 G C -0.630 174.302 174.900 0.053 0.000 1.269 25 G CA 0.516 45.642 45.100 0.043 0.000 1.011 25 G HN 1.172 nan 8.290 nan 0.000 0.498 26 A N -0.981 121.871 122.820 0.053 0.000 2.483 26 A HA 0.557 4.880 4.320 0.005 0.000 0.238 26 A C 0.739 178.373 177.584 0.083 0.000 1.070 26 A CA 0.597 52.673 52.037 0.065 0.000 0.770 26 A CB 0.377 19.412 19.000 0.059 0.000 1.008 26 A HN 1.839 nan 8.150 nan 0.000 0.497 27 V N 2.443 122.422 119.914 0.109 0.000 2.465 27 V HA 0.356 4.479 4.120 0.005 0.000 0.279 27 V C 0.854 177.037 176.094 0.148 0.000 1.045 27 V CA -0.112 62.275 62.300 0.146 0.000 0.938 27 V CB 1.332 33.273 31.823 0.195 0.000 0.986 27 V HN 0.935 nan 8.190 nan 0.000 0.467 28 S N 4.477 120.255 115.700 0.129 0.000 2.499 28 S HA 0.595 5.068 4.470 0.005 0.000 0.279 28 S C -0.652 173.998 174.600 0.083 0.000 1.219 28 S CA -0.501 57.754 58.200 0.092 0.000 1.062 28 S CB 0.958 64.190 63.200 0.053 0.000 0.978 28 S HN 0.502 nan 8.310 nan 0.000 0.489 29 V N 5.254 125.195 119.914 0.044 0.000 2.444 29 V HA 0.542 4.665 4.120 0.005 0.000 0.294 29 V C -0.273 175.730 176.094 -0.151 0.000 1.022 29 V CA -0.668 61.580 62.300 -0.087 0.000 0.850 29 V CB 1.335 33.205 31.823 0.079 0.000 0.992 29 V HN 0.936 nan 8.190 nan 0.000 0.426 30 E N 3.079 123.100 120.200 -0.298 0.000 2.246 30 E HA 0.745 5.098 4.350 0.005 0.000 0.266 30 E C -0.304 175.949 176.600 -0.578 0.000 0.880 30 E CA -0.336 55.822 56.400 -0.402 0.000 0.762 30 E CB 2.033 31.596 29.700 -0.228 0.000 1.180 30 E HN 0.865 nan 8.360 nan 0.000 0.416 31 G N 2.912 111.043 108.800 -1.114 0.000 2.708 31 G HA2 0.496 4.459 3.960 0.005 0.000 0.289 31 G HA3 0.496 4.459 3.960 0.005 0.000 0.289 31 G C -1.667 172.761 174.900 -0.786 0.000 1.416 31 G CA -0.744 43.788 45.100 -0.948 0.000 0.829 31 G HN 0.394 nan 8.290 nan 0.000 0.480 32 K N 0.242 120.431 120.400 -0.351 0.000 2.565 32 K HA 0.624 4.947 4.320 0.005 0.000 0.249 32 K C -1.471 175.100 176.600 -0.048 0.000 0.958 32 K CA -0.654 55.541 56.287 -0.154 0.000 0.806 32 K CB 1.595 34.029 32.500 -0.111 0.000 1.194 32 K HN 0.416 nan 8.250 nan 0.000 0.434 33 I N 3.362 123.941 120.570 0.014 0.000 2.466 33 I HA 0.308 4.481 4.170 0.005 0.000 0.289 33 I C -0.584 175.525 176.117 -0.013 0.000 1.026 33 I CA -0.791 60.517 61.300 0.012 0.000 1.078 33 I CB 2.157 40.177 38.000 0.034 0.000 1.249 33 I HN 0.570 nan 8.210 nan 0.000 0.429 34 E N 3.380 123.567 120.200 -0.022 0.000 2.221 34 E HA 0.645 4.998 4.350 0.005 0.000 0.268 34 E C 0.452 177.030 176.600 -0.036 0.000 0.933 34 E CA -0.681 55.704 56.400 -0.026 0.000 0.809 34 E CB 1.792 31.482 29.700 -0.017 0.000 1.190 34 E HN 0.871 nan 8.360 nan 0.000 0.406 35 G N 1.289 110.069 108.800 -0.034 0.000 2.132 35 G HA2 -0.236 3.727 3.960 0.005 0.000 0.228 35 G HA3 -0.236 3.727 3.960 0.005 0.000 0.228 35 G C -0.219 174.648 174.900 -0.054 0.000 1.000 35 G CA -0.284 44.796 45.100 -0.034 0.000 0.693 35 G HN 0.281 nan 8.290 nan 0.000 0.515 36 L N 1.290 122.464 121.223 -0.082 0.000 2.344 36 L HA 0.633 4.976 4.340 0.005 0.000 0.272 36 L C 1.441 178.303 176.870 -0.013 0.000 1.035 36 L CA -0.499 54.252 54.840 -0.149 0.000 0.807 36 L CB 1.509 43.371 42.059 -0.328 0.000 1.237 36 L HN 0.349 nan 8.230 nan 0.000 0.442 37 T N -2.381 112.224 114.554 0.085 0.000 2.926 37 T HA 0.112 4.465 4.350 0.005 0.000 0.307 37 T C -0.118 174.720 174.700 0.231 0.000 1.059 37 T CA -0.986 61.210 62.100 0.160 0.000 1.122 37 T CB 0.528 69.501 68.868 0.175 0.000 0.972 37 T HN 0.326 nan 8.240 nan 0.000 0.545 38 D N 1.430 121.906 120.400 0.126 0.000 2.443 38 D HA 0.503 5.146 4.640 0.005 0.000 0.239 38 D C 1.054 177.408 176.300 0.089 0.000 1.136 38 D CA 1.433 55.493 54.000 0.101 0.000 0.879 38 D CB 0.543 41.375 40.800 0.053 0.000 1.195 38 D HN 1.108 nan 8.370 nan 0.000 0.443 39 G N 0.202 109.046 108.800 0.074 0.000 2.396 39 G HA2 -0.121 3.842 3.960 0.005 0.000 0.254 39 G HA3 -0.121 3.842 3.960 0.005 0.000 0.254 39 G C -0.939 173.954 174.900 -0.011 0.000 1.248 39 G CA -0.917 44.187 45.100 0.006 0.000 1.033 39 G HN 0.451 nan 8.290 nan 0.000 0.502 40 L N 1.370 122.525 121.223 -0.113 0.000 2.371 40 L HA 0.549 4.892 4.340 0.005 0.000 0.272 40 L C 0.211 176.880 176.870 -0.335 0.000 1.124 40 L CA -0.589 54.185 54.840 -0.110 0.000 0.816 40 L CB 0.976 42.990 42.059 -0.075 0.000 1.129 40 L HN 0.557 nan 8.230 nan 0.000 0.448 41 H N 1.595 120.666 119.070 0.000 0.000 2.759 41 H HA 0.224 4.782 4.556 0.003 0.000 0.354 41 H C -0.049 175.296 175.328 0.028 0.000 1.074 41 H CA -0.656 55.407 56.048 0.026 0.000 1.226 41 H CB 2.051 31.825 29.762 0.021 0.000 1.648 41 H HN 0.757 nan 8.280 nan 0.000 0.529 42 G N 1.661 110.545 108.800 0.141 0.000 2.432 42 G HA2 0.201 4.164 3.960 0.005 0.000 0.239 42 G HA3 0.201 4.164 3.960 0.005 0.000 0.239 42 G C -0.975 173.916 174.900 -0.015 0.000 1.291 42 G CA 0.078 45.196 45.100 0.031 0.000 0.863 42 G HN 0.391 nan 8.290 nan 0.000 0.560 43 F N 2.472 122.202 119.950 -0.367 0.000 2.612 43 F HA 0.524 5.053 4.527 0.004 0.000 0.332 43 F C -0.298 175.399 175.800 -0.172 0.000 1.167 43 F CA -0.894 56.956 58.000 -0.250 0.000 0.970 43 F CB 1.118 39.991 39.000 -0.211 0.000 1.234 43 F HN 0.641 nan 8.300 nan 0.000 0.453 44 H N 4.850 123.766 119.070 -0.258 0.000 2.946 44 H HA 0.621 5.179 4.556 0.004 0.000 0.365 44 H C -1.034 174.159 175.328 -0.224 0.000 1.197 44 H CA -1.337 54.571 56.048 -0.234 0.000 1.131 44 H CB 2.155 31.781 29.762 -0.227 0.000 1.849 44 H HN 0.222 nan 8.280 nan 0.000 0.555 45 I N 2.482 123.044 120.570 -0.013 0.000 2.307 45 I HA 0.145 4.318 4.170 0.005 0.000 0.289 45 I C 0.193 176.363 176.117 0.088 0.000 1.021 45 I CA -0.122 61.190 61.300 0.020 0.000 1.224 45 I CB 0.064 38.068 38.000 0.008 0.000 1.376 45 I HN 0.550 nan 8.210 nan 0.000 0.470 46 H N 4.029 123.106 119.070 0.013 0.000 2.482 46 H HA 0.201 4.761 4.556 0.006 0.000 0.344 46 H C 0.910 176.194 175.328 -0.074 0.000 1.151 46 H CA -0.498 55.584 56.048 0.058 0.000 1.300 46 H CB 3.310 33.129 29.762 0.095 0.000 1.494 46 H HN 0.373 nan 8.280 nan 0.000 0.542 47 V N 3.141 123.002 119.914 -0.088 0.000 2.295 47 V HA -0.164 3.959 4.120 0.005 0.000 0.246 47 V C 0.180 176.048 176.094 -0.376 0.000 1.049 47 V CA 1.661 63.760 62.300 -0.336 0.000 1.024 47 V CB -0.189 31.310 31.823 -0.540 0.000 0.648 47 V HN 0.319 nan 8.190 nan 0.000 0.447 48 F N -0.112 119.836 119.950 -0.003 0.000 2.399 48 F HA 0.636 5.165 4.527 0.004 0.000 0.328 48 F C 1.109 176.882 175.800 -0.045 0.000 1.084 48 F CA -0.747 57.233 58.000 -0.033 0.000 1.053 48 F CB 0.992 39.988 39.000 -0.007 0.000 1.209 48 F HN -0.061 nan 8.300 nan 0.000 0.502 49 G N 0.738 109.627 108.800 0.149 0.000 3.882 49 G HA2 0.106 4.069 3.960 0.005 0.000 0.283 49 G HA3 0.106 4.069 3.960 0.005 0.000 0.283 49 G C -0.835 174.091 174.900 0.045 0.000 1.283 49 G CA -0.103 45.025 45.100 0.047 0.000 1.402 49 G HN 0.470 nan 8.290 nan 0.000 0.618 50 D N 0.321 120.763 120.400 0.071 0.000 2.453 50 D HA 0.159 4.802 4.640 0.005 0.000 0.238 50 D C -0.012 176.297 176.300 0.015 0.000 1.088 50 D CA -0.671 53.339 54.000 0.017 0.000 0.854 50 D CB 1.067 41.852 40.800 -0.027 0.000 1.076 50 D HN 0.021 nan 8.370 nan 0.000 0.533 51 N N 1.861 120.560 118.700 -0.002 0.000 2.328 51 N HA -0.010 4.733 4.740 0.005 0.000 0.247 51 N C 1.252 176.755 175.510 -0.010 0.000 1.165 51 N CA 0.171 53.218 53.050 -0.005 0.000 0.873 51 N CB 0.360 38.842 38.487 -0.008 0.000 1.125 51 N HN 0.418 nan 8.380 nan 0.000 0.513 52 T N -2.925 111.619 114.554 -0.016 0.000 2.867 52 T HA -0.064 4.289 4.350 0.005 0.000 0.268 52 T C 1.081 175.772 174.700 -0.015 0.000 1.057 52 T CA 0.978 63.067 62.100 -0.018 0.000 1.136 52 T CB -0.103 68.749 68.868 -0.028 0.000 0.874 52 T HN 0.006 nan 8.240 nan 0.000 0.466 53 N N 1.365 120.058 118.700 -0.012 0.000 2.610 53 N HA 0.381 5.124 4.740 0.005 0.000 0.309 53 N C 0.870 176.377 175.510 -0.005 0.000 1.536 53 N CA 0.555 53.601 53.050 -0.007 0.000 0.954 53 N CB 0.017 38.501 38.487 -0.005 0.000 1.310 53 N HN 0.676 nan 8.380 nan 0.000 0.502 54 G N 0.372 109.167 108.800 -0.008 0.000 2.564 54 G HA2 -0.360 3.603 3.960 0.005 0.000 0.273 54 G HA3 -0.360 3.603 3.960 0.005 0.000 0.273 54 G C 1.108 175.999 174.900 -0.016 0.000 1.242 54 G CA 0.191 45.284 45.100 -0.012 0.000 0.951 54 G HN 0.423 nan 8.290 nan 0.000 0.564 55 c N 0.896 119.479 118.600 -0.029 0.000 2.472 55 c HA 0.129 4.702 4.570 0.005 0.000 0.278 55 c C 2.952 177.023 174.090 -0.032 0.000 1.447 55 c CA 1.401 57.699 56.329 -0.051 0.000 1.773 55 c CB -1.102 41.353 42.510 -0.092 0.000 1.793 55 c HN 0.530 nan 8.230 nan 0.000 0.544 56 M N 1.775 121.372 119.600 -0.006 0.000 2.557 56 M HA -0.027 4.456 4.480 0.005 0.000 0.259 56 M C 1.959 178.284 176.300 0.042 0.000 1.086 56 M CA 1.085 56.396 55.300 0.019 0.000 1.096 56 M CB -1.268 31.343 32.600 0.018 0.000 1.424 56 M HN 0.539 nan 8.290 nan 0.000 0.488 57 S N -0.663 115.060 115.700 0.038 0.000 2.575 57 S HA 0.312 4.785 4.470 0.005 0.000 0.215 57 S C 1.732 176.413 174.600 0.135 0.000 0.966 57 S CA 0.307 58.542 58.200 0.058 0.000 0.911 57 S CB -0.283 62.924 63.200 0.012 0.000 0.780 57 S HN 0.386 nan 8.310 nan 0.000 0.514 58 A N 1.495 124.396 122.820 0.135 0.000 2.209 58 A HA 0.531 4.854 4.320 0.005 0.000 0.212 58 A C 1.540 179.312 177.584 0.312 0.000 1.158 58 A CA 0.555 52.708 52.037 0.193 0.000 0.742 58 A CB -1.173 17.863 19.000 0.061 0.000 0.790 58 A HN 1.335 nan 8.150 nan 0.000 0.472 59 G N -0.742 108.262 108.800 0.340 0.000 2.693 59 G HA2 -0.047 3.916 3.960 0.005 0.000 0.226 59 G HA3 -0.047 3.916 3.960 0.005 0.000 0.226 59 G C 0.306 175.341 174.900 0.224 0.000 1.354 59 G CA 0.123 45.397 45.100 0.290 0.000 0.873 59 G HN 1.590 nan 8.290 nan 0.000 0.562 60 S N -1.236 114.481 115.700 0.028 0.000 2.632 60 S HA 0.572 5.045 4.470 0.005 0.000 0.267 60 S C 0.491 174.941 174.600 -0.249 0.000 1.193 60 S CA 0.082 58.212 58.200 -0.117 0.000 1.003 60 S CB 0.475 63.567 63.200 -0.179 0.000 1.073 60 S HN 0.859 nan 8.310 nan 0.000 0.553 61 H N -0.431 118.338 119.070 -0.501 0.000 2.815 61 H HA 0.145 4.704 4.556 0.005 0.000 0.350 61 H C -0.340 174.796 175.328 -0.319 0.000 1.080 61 H CA -0.443 55.301 56.048 -0.507 0.000 1.433 61 H CB 0.202 29.685 29.762 -0.464 0.000 1.432 61 H HN 0.443 nan 8.280 nan 0.000 0.592 62 F N 3.361 123.186 119.950 -0.209 0.000 2.557 62 F HA -0.032 4.497 4.527 0.005 0.000 0.384 62 F C 0.230 175.922 175.800 -0.180 0.000 1.057 62 F CA -0.369 57.514 58.000 -0.195 0.000 1.169 62 F CB -0.173 38.742 39.000 -0.143 0.000 1.070 62 F HN 0.493 nan 8.300 nan 0.000 0.554 63 N N 7.837 126.300 118.700 -0.395 0.000 2.651 63 N HA 0.286 5.029 4.740 0.005 0.000 0.277 63 N C -2.101 173.209 175.510 -0.334 0.000 1.787 63 N CA -1.330 51.494 53.050 -0.376 0.000 0.818 63 N CB 0.459 38.724 38.487 -0.370 0.000 1.316 63 N HN 0.254 nan 8.380 nan 0.000 0.503 64 P HA -0.050 nan 4.420 nan 0.000 0.222 64 P C 0.288 177.486 177.300 -0.169 0.000 1.147 64 P CA 1.048 63.980 63.100 -0.281 0.000 0.790 64 P CB 0.561 32.065 31.700 -0.326 0.000 0.780 65 E N -0.233 119.869 120.200 -0.163 0.000 2.479 65 E HA 0.038 4.391 4.350 0.005 0.000 0.193 65 E C 0.183 176.750 176.600 -0.055 0.000 1.049 65 E CA -0.099 56.246 56.400 -0.092 0.000 0.870 65 E CB -0.509 29.141 29.700 -0.084 0.000 0.944 65 E HN 0.290 nan 8.360 nan 0.000 0.492 66 N N 1.555 120.223 118.700 -0.052 0.000 2.758 66 N HA -0.169 4.574 4.740 0.005 0.000 0.248 66 N C -0.205 175.314 175.510 0.015 0.000 1.076 66 N CA 0.872 53.911 53.050 -0.019 0.000 0.696 66 N CB -1.160 37.313 38.487 -0.022 0.000 0.979 66 N HN 0.285 nan 8.380 nan 0.000 0.550 67 K N 0.591 121.023 120.400 0.053 0.000 2.240 67 K HA 0.352 4.675 4.320 0.005 0.000 0.237 67 K C 0.412 177.062 176.600 0.084 0.000 1.027 67 K CA -0.579 55.734 56.287 0.043 0.000 0.937 67 K CB 0.911 33.408 32.500 -0.005 0.000 1.171 67 K HN 0.131 nan 8.250 nan 0.000 0.479 68 N N 0.071 118.746 118.700 -0.041 0.000 2.445 68 N HA 0.038 4.781 4.740 0.005 0.000 0.264 68 N C -0.686 174.531 175.510 -0.489 0.000 1.227 68 N CA -0.403 52.579 53.050 -0.114 0.000 0.963 68 N CB 0.440 38.881 38.487 -0.077 0.000 1.188 68 N HN 0.400 nan 8.380 nan 0.000 0.491 69 H N -0.881 117.776 119.070 -0.688 0.000 2.764 69 H HA 0.425 4.985 4.556 0.006 0.000 0.341 69 H C 0.253 175.375 175.328 -0.342 0.000 1.072 69 H CA 0.637 56.228 56.048 -0.762 0.000 1.444 69 H CB 0.196 29.756 29.762 -0.337 0.000 1.458 69 H HN 0.599 nan 8.280 nan 0.000 0.572 70 G N 1.724 110.041 108.800 -0.804 0.000 2.706 70 G HA2 0.567 4.530 3.960 0.005 0.000 0.307 70 G HA3 0.567 4.530 3.960 0.005 0.000 0.307 70 G C -1.260 173.380 174.900 -0.433 0.000 1.307 70 G CA -0.412 44.416 45.100 -0.452 0.000 0.790 70 G HN 0.871 nan 8.290 nan 0.000 0.503 71 A N -0.110 122.585 122.820 -0.208 0.000 2.287 71 A HA 0.688 5.011 4.320 0.005 0.000 0.273 71 A C -1.135 176.386 177.584 -0.106 0.000 1.091 71 A CA -0.929 51.035 52.037 -0.122 0.000 0.817 71 A CB 0.531 19.495 19.000 -0.060 0.000 1.069 71 A HN 0.312 nan 8.150 nan 0.000 0.492 72 P HA -0.083 nan 4.420 nan 0.000 0.219 72 P C 1.276 178.562 177.300 -0.024 0.000 1.146 72 P CA 1.846 64.931 63.100 -0.024 0.000 0.808 72 P CB 0.075 31.786 31.700 0.019 0.000 0.779 73 G N -1.360 107.425 108.800 -0.025 0.000 2.985 73 G HA2 -0.036 3.927 3.960 0.005 0.000 0.209 73 G HA3 -0.036 3.927 3.960 0.005 0.000 0.209 73 G C 0.167 175.047 174.900 -0.033 0.000 1.165 73 G CA -0.019 45.069 45.100 -0.021 0.000 0.776 73 G HN 0.182 nan 8.290 nan 0.000 0.541 74 D N 0.050 120.418 120.400 -0.054 0.000 2.283 74 D HA 0.264 4.907 4.640 0.005 0.000 0.248 74 D C 1.819 178.082 176.300 -0.061 0.000 1.072 74 D CA 0.128 54.091 54.000 -0.061 0.000 0.929 74 D CB 1.694 42.440 40.800 -0.090 0.000 1.182 74 D HN 0.104 nan 8.370 nan 0.000 0.433 75 T N -2.141 112.383 114.554 -0.051 0.000 2.985 75 T HA -0.118 4.235 4.350 0.005 0.000 0.266 75 T C 0.710 175.372 174.700 -0.063 0.000 1.076 75 T CA 0.264 62.334 62.100 -0.049 0.000 1.135 75 T CB 0.072 68.918 68.868 -0.036 0.000 0.890 75 T HN 0.138 nan 8.240 nan 0.000 0.480 76 D N 2.591 122.946 120.400 -0.075 0.000 2.494 76 D HA 0.301 4.944 4.640 0.005 0.000 0.217 76 D C 0.010 176.220 176.300 -0.150 0.000 1.153 76 D CA -0.626 53.319 54.000 -0.092 0.000 0.954 76 D CB 0.119 40.872 40.800 -0.079 0.000 1.034 76 D HN 0.665 nan 8.370 nan 0.000 0.518 77 R N 1.099 121.503 120.500 -0.161 0.000 2.764 77 R HA 0.503 4.846 4.340 0.005 0.000 0.270 77 R C -0.695 175.501 176.300 -0.173 0.000 1.014 77 R CA -0.904 55.046 56.100 -0.250 0.000 0.904 77 R CB 0.966 31.145 30.300 -0.202 0.000 1.236 77 R HN 0.168 nan 8.270 nan 0.000 0.466 78 H N -0.126 118.862 119.070 -0.137 0.000 2.615 78 H HA 0.092 4.651 4.556 0.005 0.000 0.363 78 H C 1.079 176.319 175.328 -0.147 0.000 1.148 78 H CA -0.711 55.263 56.048 -0.124 0.000 1.401 78 H CB 1.667 31.396 29.762 -0.055 0.000 1.461 78 H HN 0.269 nan 8.280 nan 0.000 0.588 79 V N 2.395 122.268 119.914 -0.067 0.000 2.380 79 V HA -0.220 3.903 4.120 0.005 0.000 0.251 79 V C 2.218 178.315 176.094 0.005 0.000 1.063 79 V CA 2.347 64.586 62.300 -0.101 0.000 1.055 79 V CB -0.654 30.976 31.823 -0.322 0.000 0.657 79 V HN 1.067 nan 8.190 nan 0.000 0.455 80 G N -0.723 108.093 108.800 0.027 0.000 3.124 80 G HA2 -0.044 3.919 3.960 0.005 0.000 0.212 80 G HA3 -0.044 3.919 3.960 0.005 0.000 0.212 80 G C 0.064 174.926 174.900 -0.063 0.000 1.181 80 G CA -0.125 44.988 45.100 0.021 0.000 0.803 80 G HN 0.446 nan 8.290 nan 0.000 0.529 81 D N 0.938 121.308 120.400 -0.050 0.000 2.453 81 D HA 0.211 4.854 4.640 0.005 0.000 0.223 81 D C 1.212 177.536 176.300 0.041 0.000 1.183 81 D CA -0.098 53.859 54.000 -0.071 0.000 0.933 81 D CB 1.145 41.804 40.800 -0.235 0.000 1.038 81 D HN 0.139 nan 8.370 nan 0.000 0.513 82 L N 1.026 122.345 121.223 0.161 0.000 2.628 82 L HA 0.228 4.571 4.340 0.005 0.000 0.229 82 L C 1.564 178.553 176.870 0.198 0.000 1.137 82 L CA -0.216 54.741 54.840 0.195 0.000 0.909 82 L CB -0.388 41.837 42.059 0.276 0.000 1.137 82 L HN 0.490 nan 8.230 nan 0.000 0.470 83 G N 1.036 109.959 108.800 0.205 0.000 2.527 83 G HA2 -0.261 3.702 3.960 0.005 0.000 0.268 83 G HA3 -0.261 3.702 3.960 0.005 0.000 0.268 83 G C -0.221 174.767 174.900 0.148 0.000 1.175 83 G CA -0.381 44.815 45.100 0.159 0.000 0.962 83 G HN 0.305 nan 8.290 nan 0.000 0.560 84 N N 0.100 118.840 118.700 0.067 0.000 2.319 84 N HA 0.608 5.351 4.740 0.005 0.000 0.305 84 N C 0.062 175.520 175.510 -0.087 0.000 1.103 84 N CA 0.252 53.314 53.050 0.021 0.000 0.815 84 N CB 2.208 40.708 38.487 0.020 0.000 1.288 84 N HN 1.254 nan 8.380 nan 0.000 0.493 85 V N -1.291 118.531 119.914 -0.153 0.000 2.732 85 V HA 0.692 4.815 4.120 0.005 0.000 0.310 85 V C 0.080 176.132 176.094 -0.071 0.000 1.053 85 V CA -0.423 61.711 62.300 -0.276 0.000 0.957 85 V CB 1.615 33.023 31.823 -0.691 0.000 1.018 85 V HN 0.532 nan 8.190 nan 0.000 0.452 86 T N 3.438 117.969 114.554 -0.038 0.000 2.779 86 T HA 0.761 5.114 4.350 0.005 0.000 0.280 86 T C 0.042 174.778 174.700 0.060 0.000 0.987 86 T CA 0.120 62.240 62.100 0.032 0.000 0.966 86 T CB 1.228 70.108 68.868 0.020 0.000 0.933 86 T HN 1.331 nan 8.240 nan 0.000 0.442 87 A N 3.828 126.713 122.820 0.109 0.000 2.301 87 A HA 0.758 5.081 4.320 0.005 0.000 0.312 87 A C 0.025 177.647 177.584 0.064 0.000 1.182 87 A CA -0.591 51.496 52.037 0.083 0.000 0.826 87 A CB 0.698 19.753 19.000 0.091 0.000 1.134 87 A HN 0.856 nan 8.150 nan 0.000 0.501 91 G N -1.088 107.721 108.800 0.014 0.000 2.195 91 G HA2 0.064 4.027 3.960 0.005 0.000 0.246 91 G HA3 0.064 4.027 3.960 0.005 0.000 0.246 91 G C 0.588 175.484 174.900 -0.007 0.000 0.984 91 G CA 0.716 45.818 45.100 0.004 0.000 0.633 91 G HN 2.063 nan 8.290 nan 0.000 0.525 92 V N -1.786 118.129 119.914 0.001 0.000 2.604 92 V HA 0.951 5.074 4.120 0.005 0.000 0.305 92 V C -0.095 176.009 176.094 0.018 0.000 1.043 92 V CA -0.139 62.162 62.300 0.001 0.000 0.888 92 V CB 1.895 33.717 31.823 -0.002 0.000 0.995 92 V HN 1.826 nan 8.190 nan 0.000 0.429 93 A N 4.767 127.605 122.820 0.030 0.000 2.273 93 A HA 0.767 5.090 4.320 0.005 0.000 0.315 93 A C -0.390 177.285 177.584 0.151 0.000 1.256 93 A CA -0.569 51.519 52.037 0.085 0.000 0.851 93 A CB 1.079 20.117 19.000 0.063 0.000 1.172 93 A HN 1.073 nan 8.150 nan 0.000 0.508 94 Q N 2.297 122.171 119.800 0.123 0.000 2.325 94 Q HA 0.694 5.038 4.340 0.005 0.000 0.270 94 Q C -1.527 174.524 176.000 0.085 0.000 1.020 94 Q CA -0.569 55.243 55.803 0.016 0.000 0.785 94 Q CB 1.106 29.825 28.738 -0.031 0.000 1.259 94 Q HN 0.809 nan 8.270 nan 0.000 0.452 95 F N 0.545 120.425 119.950 -0.116 0.000 2.626 95 F HA 0.710 5.240 4.527 0.005 0.000 0.311 95 F C -1.589 174.146 175.800 -0.109 0.000 1.088 95 F CA -1.125 56.807 58.000 -0.115 0.000 0.949 95 F CB 1.622 40.528 39.000 -0.158 0.000 1.322 95 F HN 0.322 nan 8.300 nan 0.000 0.461 96 K N 3.585 124.036 120.400 0.086 0.000 2.637 96 K HA 0.667 4.990 4.320 0.005 0.000 0.248 96 K C -1.753 174.909 176.600 0.103 0.000 0.971 96 K CA -0.543 55.754 56.287 0.017 0.000 0.858 96 K CB 1.659 34.142 32.500 -0.028 0.000 1.170 96 K HN 0.883 nan 8.250 nan 0.000 0.443 97 I N -0.192 120.461 120.570 0.139 0.000 3.108 97 I HA 0.664 4.837 4.170 0.005 0.000 0.312 97 I C -0.654 175.530 176.117 0.111 0.000 1.095 97 I CA -0.761 60.616 61.300 0.130 0.000 1.000 97 I CB 2.383 40.477 38.000 0.157 0.000 1.229 97 I HN 0.523 nan 8.210 nan 0.000 0.454 98 T N -0.560 114.053 114.554 0.099 0.000 2.908 98 T HA 0.685 5.038 4.350 0.005 0.000 0.290 98 T C -1.183 173.581 174.700 0.106 0.000 1.034 98 T CA -0.518 61.641 62.100 0.098 0.000 1.010 98 T CB 1.880 70.790 68.868 0.071 0.000 1.068 98 T HN 0.848 nan 8.240 nan 0.000 0.481 99 D N -0.406 120.063 120.400 0.115 0.000 2.857 99 D HA 0.475 5.118 4.640 0.005 0.000 0.227 99 D C 0.544 176.896 176.300 0.086 0.000 1.192 99 D CA -0.649 53.413 54.000 0.103 0.000 0.857 99 D CB 1.930 42.810 40.800 0.134 0.000 1.645 99 D HN 0.497 nan 8.370 nan 0.000 0.482 100 S N 1.950 117.687 115.700 0.062 0.000 2.540 100 S HA 0.167 4.640 4.470 0.005 0.000 0.218 100 S C 1.415 176.040 174.600 0.041 0.000 0.977 100 S CA -0.342 57.887 58.200 0.049 0.000 0.918 100 S CB 0.158 63.379 63.200 0.034 0.000 0.806 100 S HN 0.496 nan 8.310 nan 0.000 0.496 101 L N 1.205 122.453 121.223 0.042 0.000 2.362 101 L HA 0.421 4.764 4.340 0.005 0.000 0.204 101 L C 1.118 178.018 176.870 0.049 0.000 1.060 101 L CA 0.122 54.979 54.840 0.028 0.000 0.827 101 L CB -0.194 41.867 42.059 0.002 0.000 1.027 101 L HN 0.372 nan 8.230 nan 0.000 0.474 102 I N -1.140 119.479 120.570 0.081 0.000 3.060 102 I HA 0.247 4.420 4.170 0.005 0.000 0.285 102 I C 0.308 176.479 176.117 0.091 0.000 1.190 102 I CA -0.155 61.210 61.300 0.109 0.000 1.363 102 I CB 0.812 38.888 38.000 0.128 0.000 1.396 102 I HN 0.081 nan 8.210 nan 0.000 0.607 103 S N 3.509 119.258 115.700 0.081 0.000 2.607 103 S HA 0.540 5.014 4.470 0.005 0.000 0.273 103 S C -0.230 174.382 174.600 0.020 0.000 1.148 103 S CA -0.982 57.255 58.200 0.061 0.000 0.833 103 S CB 1.637 64.874 63.200 0.063 0.000 1.130 103 S HN 0.712 nan 8.310 nan 0.000 0.470 104 L N 0.751 121.990 121.223 0.026 0.000 2.667 104 L HA 0.416 4.759 4.340 0.005 0.000 0.232 104 L C 0.382 177.274 176.870 0.036 0.000 1.138 104 L CA -0.125 54.714 54.840 -0.003 0.000 0.921 104 L CB -0.430 41.646 42.059 0.028 0.000 1.180 104 L HN 0.733 nan 8.230 nan 0.000 0.487 105 K N -0.999 119.431 120.400 0.049 0.000 2.555 105 K HA 0.713 5.036 4.320 0.005 0.000 0.279 105 K C -0.096 176.537 176.600 0.055 0.000 0.986 105 K CA -0.283 56.042 56.287 0.064 0.000 0.880 105 K CB 2.171 34.715 32.500 0.072 0.000 1.474 105 K HN -0.045 nan 8.250 nan 0.000 0.433 106 G N 1.108 109.941 108.800 0.054 0.000 2.693 106 G HA2 -0.204 3.759 3.960 0.005 0.000 0.226 106 G HA3 -0.204 3.759 3.960 0.005 0.000 0.226 106 G C -1.954 172.984 174.900 0.063 0.000 1.354 106 G CA -0.219 44.912 45.100 0.052 0.000 0.873 106 G HN 0.470 nan 8.290 nan 0.000 0.562 107 P HA -0.033 nan 4.420 nan 0.000 0.216 107 P C 1.277 178.668 177.300 0.153 0.000 1.150 107 P CA 1.568 64.720 63.100 0.086 0.000 0.837 107 P CB -0.058 31.675 31.700 0.055 0.000 0.786 108 N N -1.137 117.646 118.700 0.140 0.000 2.313 108 N HA 0.023 4.766 4.740 0.005 0.000 0.207 108 N C 0.123 175.795 175.510 0.270 0.000 1.141 108 N CA 0.197 53.389 53.050 0.237 0.000 0.830 108 N CB -0.544 38.005 38.487 0.104 0.000 1.008 108 N HN 0.009 nan 8.380 nan 0.000 0.481 109 S N 0.802 116.578 115.700 0.126 0.000 2.546 109 S HA 0.057 4.530 4.470 0.005 0.000 0.290 109 S C 1.414 175.929 174.600 -0.141 0.000 1.290 109 S CA -0.403 57.798 58.200 0.002 0.000 1.069 109 S CB 0.176 63.359 63.200 -0.028 0.000 0.846 109 S HN 0.368 nan 8.310 nan 0.000 0.495 110 I N 3.318 123.763 120.570 -0.209 0.000 3.883 110 I HA 0.372 4.545 4.170 0.005 0.000 0.326 110 I C -0.127 175.759 176.117 -0.385 0.000 1.283 110 I CA -0.541 60.546 61.300 -0.354 0.000 1.161 110 I CB 0.008 37.822 38.000 -0.309 0.000 1.012 110 I HN 0.370 nan 8.210 nan 0.000 0.421 111 I N 3.545 123.907 120.570 -0.347 0.000 2.648 111 I HA 0.137 4.310 4.170 0.005 0.000 0.284 111 I C 1.539 177.479 176.117 -0.296 0.000 1.153 111 I CA 1.259 62.326 61.300 -0.387 0.000 1.426 111 I CB 0.021 37.731 38.000 -0.484 0.000 1.381 111 I HN 0.597 nan 8.210 nan 0.000 0.571 112 G N 6.079 114.727 108.800 -0.254 0.000 2.179 112 G HA2 -0.251 3.712 3.960 0.005 0.000 0.260 112 G HA3 -0.251 3.712 3.960 0.005 0.000 0.260 112 G C 0.554 175.361 174.900 -0.156 0.000 0.977 112 G CA -0.114 44.886 45.100 -0.167 0.000 0.641 112 G HN 0.609 nan 8.290 nan 0.000 0.533 113 R N -0.690 119.681 120.500 -0.216 0.000 2.843 113 R HA 0.731 5.074 4.340 0.005 0.000 0.232 113 R C -0.594 175.627 176.300 -0.131 0.000 1.305 113 R CA -0.380 55.599 56.100 -0.202 0.000 1.096 113 R CB 0.723 30.807 30.300 -0.360 0.000 1.455 113 R HN 0.108 nan 8.270 nan 0.000 0.520 114 T N 0.706 115.214 114.554 -0.076 0.000 2.812 114 T HA 0.455 4.808 4.350 0.005 0.000 0.282 114 T C -0.745 173.935 174.700 -0.033 0.000 0.990 114 T CA -0.591 61.487 62.100 -0.036 0.000 0.960 114 T CB 1.658 70.525 68.868 -0.002 0.000 0.948 114 T HN 0.627 nan 8.240 nan 0.000 0.438 115 A N 3.137 125.937 122.820 -0.032 0.000 2.328 115 A HA 0.722 5.045 4.320 0.005 0.000 0.284 115 A C -0.321 177.194 177.584 -0.115 0.000 1.160 115 A CA -0.460 51.525 52.037 -0.086 0.000 0.818 115 A CB 0.385 19.422 19.000 0.062 0.000 1.087 115 A HN 0.678 nan 8.150 nan 0.000 0.504 116 V N 2.852 122.630 119.914 -0.226 0.000 2.656 116 V HA 0.484 4.607 4.120 0.005 0.000 0.307 116 V C -0.361 175.603 176.094 -0.216 0.000 1.051 116 V CA -0.669 61.469 62.300 -0.270 0.000 0.893 116 V CB 1.671 33.181 31.823 -0.521 0.000 0.999 116 V HN 0.750 nan 8.190 nan 0.000 0.426 117 V N 4.860 124.716 119.914 -0.095 0.000 2.398 117 V HA 0.548 4.671 4.120 0.005 0.000 0.286 117 V C -0.376 175.671 176.094 -0.079 0.000 1.026 117 V CA -0.239 62.090 62.300 0.047 0.000 0.868 117 V CB 1.194 33.100 31.823 0.139 0.000 0.982 117 V HN 0.892 nan 8.190 nan 0.000 0.443 118 H N 3.874 122.995 119.070 0.085 0.000 2.496 118 H HA 0.277 4.835 4.556 0.004 0.000 0.342 118 H C 0.722 176.182 175.328 0.220 0.000 1.170 118 H CA 0.078 56.195 56.048 0.114 0.000 1.274 118 H CB 2.008 31.831 29.762 0.101 0.000 1.538 118 H HN 0.840 nan 8.280 nan 0.000 0.542 119 E N 1.790 122.179 120.200 0.316 0.000 2.058 119 E HA -0.122 4.231 4.350 0.005 0.000 0.194 119 E C -0.319 176.406 176.600 0.208 0.000 0.997 119 E CA 1.247 57.804 56.400 0.261 0.000 0.801 119 E CB 0.353 30.150 29.700 0.161 0.000 0.746 119 E HN 0.460 nan 8.360 nan 0.000 0.450 120 K N -0.523 119.944 120.400 0.112 0.000 2.280 120 K HA 0.563 4.886 4.320 0.005 0.000 0.234 120 K C -0.718 175.845 176.600 -0.061 0.000 1.028 120 K CA -0.586 55.685 56.287 -0.027 0.000 0.882 120 K CB 1.502 33.999 32.500 -0.005 0.000 1.194 120 K HN 0.049 nan 8.250 nan 0.000 0.458 121 A N 1.180 123.941 122.820 -0.098 0.000 2.462 121 A HA 0.016 4.339 4.320 0.005 0.000 0.243 121 A C -0.307 177.286 177.584 0.015 0.000 1.076 121 A CA 0.004 52.010 52.037 -0.051 0.000 0.773 121 A CB 0.026 18.994 19.000 -0.053 0.000 1.010 121 A HN 0.674 nan 8.150 nan 0.000 0.493 122 D N 1.276 121.720 120.400 0.072 0.000 2.317 122 D HA 0.141 4.784 4.640 0.005 0.000 0.252 122 D C 0.383 176.750 176.300 0.112 0.000 1.174 122 D CA -0.206 53.883 54.000 0.147 0.000 0.866 122 D CB 1.016 42.005 40.800 0.315 0.000 1.127 122 D HN 0.532 nan 8.370 nan 0.000 0.467 123 D N 3.854 124.307 120.400 0.089 0.000 2.363 123 D HA -0.078 4.565 4.640 0.005 0.000 0.226 123 D C 1.194 177.543 176.300 0.081 0.000 1.020 123 D CA -0.044 53.993 54.000 0.062 0.000 0.892 123 D CB -0.531 40.287 40.800 0.030 0.000 0.900 123 D HN 0.568 nan 8.370 nan 0.000 0.531 124 L N -1.464 119.846 121.223 0.145 0.000 4.040 124 L HA -0.228 4.115 4.340 0.005 0.000 0.410 124 L C 1.348 178.253 176.870 0.058 0.000 1.187 124 L CA 0.186 55.078 54.840 0.087 0.000 0.956 124 L CB -2.148 39.928 42.059 0.030 0.000 2.022 124 L HN 0.421 nan 8.230 nan 0.000 0.897 125 G N -1.354 107.538 108.800 0.154 0.000 2.179 125 G HA2 -0.294 3.669 3.960 0.005 0.000 0.260 125 G HA3 -0.294 3.669 3.960 0.005 0.000 0.260 125 G C 0.587 175.505 174.900 0.030 0.000 0.977 125 G CA 0.533 45.688 45.100 0.091 0.000 0.641 125 G HN 0.267 nan 8.290 nan 0.000 0.533 126 K N 0.575 120.991 120.400 0.026 0.000 2.440 126 K HA 0.357 4.680 4.320 0.005 0.000 0.206 126 K C 2.019 178.624 176.600 0.007 0.000 1.025 126 K CA 0.456 56.748 56.287 0.009 0.000 1.135 126 K CB 0.235 32.738 32.500 0.006 0.000 0.856 126 K HN 0.379 nan 8.250 nan 0.000 0.502 127 G N 0.478 109.283 108.800 0.009 0.000 2.650 127 G HA2 0.073 4.036 3.960 0.005 0.000 0.214 127 G HA3 0.073 4.036 3.960 0.005 0.000 0.214 127 G C 0.950 175.849 174.900 -0.003 0.000 1.136 127 G CA 0.469 45.570 45.100 0.002 0.000 0.789 127 G HN 0.376 nan 8.290 nan 0.000 0.536 128 G N -0.265 108.533 108.800 -0.003 0.000 2.132 128 G HA2 -0.183 3.780 3.960 0.005 0.000 0.228 128 G HA3 -0.183 3.780 3.960 0.005 0.000 0.228 128 G C -0.053 174.843 174.900 -0.007 0.000 1.000 128 G CA 0.437 45.534 45.100 -0.005 0.000 0.693 128 G HN 1.228 nan 8.290 nan 0.000 0.515 129 N N -1.767 116.928 118.700 -0.009 0.000 2.825 129 N HA 0.528 5.271 4.740 0.005 0.000 0.253 129 N C 0.054 175.555 175.510 -0.015 0.000 1.426 129 N CA -0.352 52.691 53.050 -0.012 0.000 0.851 129 N CB 0.276 38.755 38.487 -0.013 0.000 1.470 129 N HN -0.205 nan 8.380 nan 0.000 0.517 130 D N -0.330 120.061 120.400 -0.016 0.000 2.144 130 D HA -0.136 4.507 4.640 0.005 0.000 0.199 130 D C 1.189 177.472 176.300 -0.028 0.000 0.984 130 D CA 1.316 55.306 54.000 -0.017 0.000 0.834 130 D CB 0.034 40.825 40.800 -0.015 0.000 0.955 130 D HN 0.759 nan 8.370 nan 0.000 0.465 131 E N 0.281 120.460 120.200 -0.035 0.000 2.153 131 E HA -0.117 4.236 4.350 0.005 0.000 0.194 131 E C 1.879 178.430 176.600 -0.081 0.000 0.988 131 E CA 0.830 57.195 56.400 -0.058 0.000 0.811 131 E CB -0.272 29.397 29.700 -0.052 0.000 0.746 131 E HN 0.029 nan 8.360 nan 0.000 0.466 132 S N -0.628 115.040 115.700 -0.053 0.000 2.382 132 S HA -0.077 4.396 4.470 0.005 0.000 0.228 132 S C 1.674 176.258 174.600 -0.027 0.000 1.027 132 S CA 1.020 59.194 58.200 -0.044 0.000 0.991 132 S CB -0.232 62.963 63.200 -0.008 0.000 0.823 132 S HN 0.392 nan 8.310 nan 0.000 0.469 133 L N 0.150 121.365 121.223 -0.014 0.000 2.610 133 L HA 0.087 4.430 4.340 0.005 0.000 0.232 133 L C 2.224 179.109 176.870 0.025 0.000 1.149 133 L CA 0.647 55.495 54.840 0.012 0.000 0.872 133 L CB -0.184 41.876 42.059 0.000 0.000 0.992 133 L HN 0.261 nan 8.230 nan 0.000 0.447 134 K N -0.664 119.712 120.400 -0.041 0.000 2.273 134 K HA 0.078 4.401 4.320 0.005 0.000 0.206 134 K C 1.719 178.164 176.600 -0.258 0.000 1.072 134 K CA 1.258 57.517 56.287 -0.046 0.000 0.953 134 K CB 0.367 32.815 32.500 -0.086 0.000 1.043 134 K HN 0.218 nan 8.250 nan 0.000 0.477 135 T N -3.435 110.846 114.554 -0.454 0.000 3.058 135 T HA 0.235 4.588 4.350 0.005 0.000 0.278 135 T C 1.206 175.443 174.700 -0.772 0.000 0.974 135 T CA 0.398 62.102 62.100 -0.660 0.000 0.893 135 T CB 1.068 69.719 68.868 -0.360 0.000 1.138 135 T HN 0.317 nan 8.240 nan 0.000 0.529 136 G N 2.470 110.855 108.800 -0.693 0.000 2.155 136 G HA2 -0.363 3.600 3.960 0.005 0.000 0.257 136 G HA3 -0.363 3.600 3.960 0.005 0.000 0.257 136 G C 0.367 175.198 174.900 -0.115 0.000 0.983 136 G CA 0.185 45.125 45.100 -0.266 0.000 0.676 136 G HN 0.793 nan 8.290 nan 0.000 0.528 137 N N -2.194 116.422 118.700 -0.141 0.000 2.725 137 N HA -0.209 4.534 4.740 0.005 0.000 0.249 137 N C 1.413 176.885 175.510 -0.062 0.000 1.103 137 N CA 1.301 54.303 53.050 -0.079 0.000 0.707 137 N CB -1.108 37.352 38.487 -0.044 0.000 1.043 137 N HN 1.440 nan 8.380 nan 0.000 0.553 138 A N -0.031 122.725 122.820 -0.107 0.000 2.206 138 A HA 0.486 4.809 4.320 0.005 0.000 0.211 138 A C 1.708 179.271 177.584 -0.035 0.000 1.158 138 A CA 1.366 53.341 52.037 -0.103 0.000 0.761 138 A CB -0.369 18.485 19.000 -0.243 0.000 0.801 138 A HN 1.069 nan 8.150 nan 0.000 0.473 139 G N -1.424 107.373 108.800 -0.004 0.000 2.553 139 G HA2 0.158 4.121 3.960 0.005 0.000 0.242 139 G HA3 0.158 4.121 3.960 0.005 0.000 0.242 139 G C 0.642 175.662 174.900 0.200 0.000 1.277 139 G CA -0.233 44.916 45.100 0.082 0.000 0.910 139 G HN 1.493 nan 8.290 nan 0.000 0.576 140 G N -0.586 108.317 108.800 0.172 0.000 2.699 140 G HA2 0.468 4.431 3.960 0.005 0.000 0.246 140 G HA3 0.468 4.431 3.960 0.005 0.000 0.246 140 G C 0.232 175.256 174.900 0.206 0.000 1.219 140 G CA 0.093 45.291 45.100 0.163 0.000 0.866 140 G HN 0.757 nan 8.290 nan 0.000 0.572 141 R N 0.895 121.429 120.500 0.057 0.000 2.239 141 R HA 0.273 4.616 4.340 0.005 0.000 0.332 141 R C 0.952 177.214 176.300 -0.064 0.000 0.988 141 R CA -0.505 55.531 56.100 -0.107 0.000 0.859 141 R CB 1.196 31.397 30.300 -0.166 0.000 1.148 141 R HN 0.397 nan 8.270 nan 0.000 0.482 142 L N 1.234 122.427 121.223 -0.050 0.000 2.131 142 L HA 0.167 4.510 4.340 0.005 0.000 0.206 142 L C 0.849 177.696 176.870 -0.039 0.000 1.087 142 L CA 0.724 55.549 54.840 -0.024 0.000 0.767 142 L CB 0.024 42.076 42.059 -0.012 0.000 0.917 142 L HN 0.592 nan 8.230 nan 0.000 0.441 143 A N -1.112 121.673 122.820 -0.059 0.000 2.604 143 A HA 0.614 4.937 4.320 0.005 0.000 0.295 143 A C -1.173 176.377 177.584 -0.057 0.000 1.067 143 A CA -0.562 51.451 52.037 -0.041 0.000 0.683 143 A CB 1.257 20.248 19.000 -0.016 0.000 1.281 143 A HN 0.233 nan 8.150 nan 0.000 0.407 144 c N -0.858 117.718 118.600 -0.039 0.000 3.321 144 c HA 1.051 5.624 4.570 0.005 0.000 0.329 144 c C 0.031 174.115 174.090 -0.011 0.000 1.394 144 c CA -0.065 56.237 56.329 -0.045 0.000 1.291 144 c CB 1.216 43.669 42.510 -0.095 0.000 1.606 144 c HN 2.488 nan 8.230 nan 0.000 0.463 145 G N 0.023 108.823 108.800 -0.001 0.000 2.703 145 G HA2 0.617 4.580 3.960 0.005 0.000 0.294 145 G HA3 0.617 4.580 3.960 0.005 0.000 0.294 145 G C -1.586 173.313 174.900 -0.001 0.000 1.451 145 G CA -0.486 44.618 45.100 0.007 0.000 0.869 145 G HN 1.325 nan 8.290 nan 0.000 0.516 146 V N 1.555 121.462 119.914 -0.012 0.000 2.530 146 V HA 0.301 4.424 4.120 0.005 0.000 0.282 146 V C 0.549 176.615 176.094 -0.048 0.000 1.048 146 V CA -0.282 61.997 62.300 -0.034 0.000 0.997 146 V CB 1.123 32.927 31.823 -0.033 0.000 0.987 146 V HN 0.539 nan 8.190 nan 0.000 0.477 147 I N 4.376 124.885 120.570 -0.102 0.000 2.352 147 I HA 0.552 4.725 4.170 0.005 0.000 0.290 147 I C 0.896 176.896 176.117 -0.194 0.000 1.036 147 I CA 0.542 61.750 61.300 -0.154 0.000 1.336 147 I CB 0.824 38.635 38.000 -0.315 0.000 1.407 147 I HN 0.763 nan 8.210 nan 0.000 0.497 148 G N 4.707 113.418 108.800 -0.147 0.000 2.658 148 G HA2 0.538 4.501 3.960 0.005 0.000 0.292 148 G HA3 0.538 4.501 3.960 0.005 0.000 0.292 148 G C -1.333 173.480 174.900 -0.144 0.000 1.320 148 G CA -0.567 44.430 45.100 -0.172 0.000 0.933 148 G HN 0.288 nan 8.290 nan 0.000 0.476 149 Y N 0.130 120.431 120.300 0.003 0.000 2.578 149 Y HA 0.447 5.001 4.550 0.006 0.000 0.339 149 Y C 1.152 177.075 175.900 0.039 0.000 1.231 149 Y CA 0.599 58.711 58.100 0.020 0.000 1.461 149 Y CB 1.287 39.755 38.460 0.013 0.000 1.323 149 Y HN 0.427 nan 8.280 nan 0.000 0.590 150 S N 3.330 119.167 115.700 0.228 0.000 2.599 150 S HA 0.649 5.122 4.470 0.005 0.000 0.287 150 S C -2.549 172.135 174.600 0.140 0.000 1.105 150 S CA -1.556 56.742 58.200 0.163 0.000 0.899 150 S CB 0.896 64.199 63.200 0.173 0.000 1.100 150 S HN 0.473 nan 8.310 nan 0.000 0.482 151 P HA 0.000 nan 4.420 nan 0.000 0.216 151 P CA 0.000 63.143 63.100 0.072 0.000 0.800 151 P CB 0.000 31.732 31.700 0.053 0.000 0.726