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 2p2o_1_D DATA FIRST_RESID 2 DATA SEQUENCE KSEKEKMLAG HLYNPADLEL VKERERARRL VRLYNETLET EYDKRTGLLK DATA SEQUENCE ELFGSTGERL FIEPNFRCDY GYNIHVGENF FMNFDGVILD VCEVRIGDHC DATA SEQUENCE FIGPGVHIYT ATHPLDPHER NSGLEYGKPV VIGHNVWIGG RAVINPGVTI DATA SEQUENCE GDNAVIASGA VVTKDVPANA VVGGNPAKVI KWL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.618 176.600 0.030 0.000 0.988 2 K CA 0.000 56.304 56.287 0.028 0.000 0.838 2 K CB 0.000 32.530 32.500 0.051 0.000 1.064 3 S N 1.106 116.816 115.700 0.016 0.000 2.596 3 S HA 0.114 4.585 4.470 0.002 0.000 0.260 3 S C 0.997 175.616 174.600 0.031 0.000 1.336 3 S CA -0.277 57.935 58.200 0.020 0.000 0.993 3 S CB 0.793 63.995 63.200 0.003 0.000 0.923 3 S HN 0.547 nan 8.310 nan 0.000 0.567 4 E N 1.012 121.242 120.200 0.051 0.000 2.106 4 E HA -0.134 4.218 4.350 0.002 0.000 0.192 4 E C 1.881 178.484 176.600 0.006 0.000 0.984 4 E CA 1.251 57.704 56.400 0.088 0.000 0.806 4 E CB -0.440 29.344 29.700 0.140 0.000 0.750 4 E HN 0.835 nan 8.360 nan 0.000 0.458 5 K N 1.197 121.572 120.400 -0.041 0.000 2.063 5 K HA -0.185 4.136 4.320 0.002 0.000 0.208 5 K C 1.946 178.458 176.600 -0.147 0.000 1.048 5 K CA 1.536 57.744 56.287 -0.132 0.000 0.928 5 K CB 0.043 32.485 32.500 -0.096 0.000 0.713 5 K HN 0.045 nan 8.250 nan 0.000 0.442 6 E N 0.438 120.584 120.200 -0.089 0.000 2.051 6 E HA -0.196 4.155 4.350 0.002 0.000 0.192 6 E C 1.982 178.513 176.600 -0.115 0.000 0.991 6 E CA 1.569 57.913 56.400 -0.094 0.000 0.799 6 E CB 0.067 29.734 29.700 -0.056 0.000 0.748 6 E HN 0.307 nan 8.360 nan 0.000 0.449 7 K N 0.519 120.889 120.400 -0.049 0.000 2.032 7 K HA -0.197 4.125 4.320 0.002 0.000 0.209 7 K C 2.259 178.819 176.600 -0.066 0.000 1.048 7 K CA 1.583 57.870 56.287 -0.000 0.000 0.927 7 K CB -0.273 32.326 32.500 0.166 0.000 0.712 7 K HN 0.152 nan 8.250 nan 0.000 0.441 8 M N 1.142 120.622 119.600 -0.200 0.000 2.073 8 M HA -0.225 4.256 4.480 0.002 0.000 0.258 8 M C 1.935 178.060 176.300 -0.292 0.000 1.070 8 M CA 1.752 56.740 55.300 -0.521 0.000 1.103 8 M CB -0.100 31.890 32.600 -1.017 0.000 1.321 8 M HN 0.120 nan 8.290 nan 0.000 0.405 9 L N -0.268 120.803 121.223 -0.252 0.000 2.217 9 L HA -0.067 4.274 4.340 0.002 0.000 0.211 9 L C 2.393 179.170 176.870 -0.156 0.000 1.107 9 L CA 0.731 55.465 54.840 -0.178 0.000 0.783 9 L CB -0.703 41.268 42.059 -0.146 0.000 0.919 9 L HN 0.414 nan 8.230 nan 0.000 0.442 10 A N -0.445 122.237 122.820 -0.229 0.000 2.238 10 A HA 0.291 4.613 4.320 0.002 0.000 0.208 10 A C 1.741 179.173 177.584 -0.254 0.000 1.177 10 A CA 0.683 52.524 52.037 -0.327 0.000 0.804 10 A CB -0.383 18.246 19.000 -0.619 0.000 0.823 10 A HN 0.489 nan 8.150 nan 0.000 0.482 11 G N -0.967 107.784 108.800 -0.081 0.000 2.143 11 G HA2 -0.263 3.699 3.960 0.002 0.000 0.248 11 G HA3 -0.263 3.699 3.960 0.002 0.000 0.248 11 G C 0.037 175.103 174.900 0.276 0.000 0.991 11 G CA 0.541 45.713 45.100 0.121 0.000 0.689 11 G HN 0.815 nan 8.290 nan 0.000 0.522 12 H N -1.072 118.062 119.070 0.106 0.000 2.509 12 H HA 0.554 5.112 4.556 0.002 0.000 0.359 12 H C 0.963 176.400 175.328 0.182 0.000 1.253 12 H CA -1.080 55.016 56.048 0.080 0.000 1.373 12 H CB 0.909 30.704 29.762 0.055 0.000 1.555 12 H HN 0.124 nan 8.280 nan 0.000 0.586 13 L N 2.414 123.771 121.223 0.223 0.000 2.499 13 L HA 0.005 4.347 4.340 0.002 0.000 0.273 13 L C -0.666 176.344 176.870 0.233 0.000 1.195 13 L CA 0.316 55.259 54.840 0.171 0.000 0.882 13 L CB -0.338 41.746 42.059 0.041 0.000 1.133 13 L HN 0.562 nan 8.230 nan 0.000 0.483 14 Y N 1.461 121.823 120.300 0.104 0.000 2.597 14 Y HA 0.461 5.012 4.550 0.002 0.000 0.340 14 Y C -0.875 175.068 175.900 0.071 0.000 1.097 14 Y CA -1.569 56.579 58.100 0.079 0.000 1.037 14 Y CB 1.237 39.738 38.460 0.068 0.000 1.305 14 Y HN 0.414 nan 8.280 nan 0.000 0.463 15 N N 3.607 122.376 118.700 0.116 0.000 2.462 15 N HA 0.377 5.118 4.740 0.002 0.000 0.242 15 N C -2.178 173.449 175.510 0.196 0.000 1.010 15 N CA -2.880 50.196 53.050 0.044 0.000 0.939 15 N CB 1.311 39.838 38.487 0.067 0.000 1.127 15 N HN 0.507 nan 8.380 nan 0.000 0.509 16 P HA -0.018 nan 4.420 nan 0.000 0.230 16 P C 0.545 177.955 177.300 0.183 0.000 1.158 16 P CA 0.544 63.826 63.100 0.303 0.000 0.769 16 P CB 0.209 32.037 31.700 0.213 0.000 0.807 17 A N -0.257 122.630 122.820 0.111 0.000 2.208 17 A HA -0.040 4.282 4.320 0.002 0.000 0.209 17 A C 0.841 178.477 177.584 0.087 0.000 1.161 17 A CA 0.022 52.108 52.037 0.081 0.000 0.782 17 A CB -1.404 17.626 19.000 0.049 0.000 0.816 17 A HN 0.150 nan 8.150 nan 0.000 0.477 18 D N -0.272 120.196 120.400 0.113 0.000 2.658 18 D HA 0.017 4.658 4.640 0.002 0.000 0.230 18 D C 0.975 177.331 176.300 0.094 0.000 1.118 18 D CA -0.031 54.032 54.000 0.104 0.000 0.848 18 D CB 0.367 41.245 40.800 0.129 0.000 1.160 18 D HN 0.023 nan 8.370 nan 0.000 0.497 19 L N 3.671 124.936 121.223 0.070 0.000 2.083 19 L HA -0.104 4.237 4.340 0.002 0.000 0.209 19 L C 2.159 179.071 176.870 0.071 0.000 1.083 19 L CA 1.636 56.513 54.840 0.062 0.000 0.752 19 L CB -1.220 40.866 42.059 0.045 0.000 0.899 19 L HN 0.725 nan 8.230 nan 0.000 0.433 20 E N -0.320 119.923 120.200 0.073 0.000 2.051 20 E HA -0.202 4.149 4.350 0.002 0.000 0.192 20 E C 2.322 178.998 176.600 0.125 0.000 0.991 20 E CA 0.997 57.444 56.400 0.078 0.000 0.799 20 E CB -0.056 29.677 29.700 0.055 0.000 0.748 20 E HN 0.446 nan 8.360 nan 0.000 0.449 21 L N 0.289 121.603 121.223 0.152 0.000 2.093 21 L HA -0.148 4.194 4.340 0.002 0.000 0.208 21 L C 2.518 179.530 176.870 0.238 0.000 1.085 21 L CA 0.537 55.533 54.840 0.261 0.000 0.755 21 L CB -0.281 41.937 42.059 0.265 0.000 0.904 21 L HN 0.122 nan 8.230 nan 0.000 0.435 22 V N 0.208 120.207 119.914 0.141 0.000 2.295 22 V HA -0.330 3.791 4.120 0.002 0.000 0.246 22 V C 2.576 178.708 176.094 0.063 0.000 1.049 22 V CA 2.004 64.352 62.300 0.080 0.000 1.024 22 V CB -0.517 31.342 31.823 0.060 0.000 0.648 22 V HN 0.431 nan 8.190 nan 0.000 0.447 23 K N -0.014 120.433 120.400 0.078 0.000 2.063 23 K HA -0.242 4.079 4.320 0.002 0.000 0.208 23 K C 2.130 178.783 176.600 0.088 0.000 1.048 23 K CA 2.004 58.332 56.287 0.069 0.000 0.928 23 K CB -0.150 32.391 32.500 0.068 0.000 0.713 23 K HN 0.580 nan 8.250 nan 0.000 0.442 24 E N -0.178 120.115 120.200 0.155 0.000 2.106 24 E HA -0.159 4.193 4.350 0.002 0.000 0.192 24 E C 2.197 178.856 176.600 0.098 0.000 0.984 24 E CA 0.840 57.379 56.400 0.232 0.000 0.806 24 E CB 0.034 30.014 29.700 0.467 0.000 0.750 24 E HN 0.269 nan 8.360 nan 0.000 0.458 25 R N 0.848 121.320 120.500 -0.047 0.000 2.096 25 R HA -0.137 4.204 4.340 0.002 0.000 0.235 25 R C 2.136 178.357 176.300 -0.131 0.000 1.127 25 R CA 1.206 57.141 56.100 -0.275 0.000 0.968 25 R CB -0.117 29.991 30.300 -0.319 0.000 0.861 25 R HN 0.255 nan 8.270 nan 0.000 0.440 26 E N 0.056 120.227 120.200 -0.049 0.000 2.106 26 E HA -0.130 4.222 4.350 0.002 0.000 0.192 26 E C 2.122 178.717 176.600 -0.009 0.000 0.984 26 E CA 0.754 57.139 56.400 -0.026 0.000 0.806 26 E CB 0.022 29.720 29.700 -0.003 0.000 0.750 26 E HN 0.242 nan 8.360 nan 0.000 0.458 27 R N 0.473 120.983 120.500 0.016 0.000 2.081 27 R HA -0.096 4.245 4.340 0.002 0.000 0.235 27 R C 2.372 178.686 176.300 0.023 0.000 1.131 27 R CA 1.132 57.253 56.100 0.034 0.000 0.960 27 R CB -0.321 30.020 30.300 0.069 0.000 0.856 27 R HN 0.116 nan 8.270 nan 0.000 0.436 28 A N 1.296 124.117 122.820 0.002 0.000 1.902 28 A HA -0.170 4.151 4.320 0.002 0.000 0.217 28 A C 2.144 179.715 177.584 -0.021 0.000 1.181 28 A CA 1.216 53.244 52.037 -0.015 0.000 0.623 28 A CB -0.340 18.610 19.000 -0.082 0.000 0.818 28 A HN 0.216 nan 8.150 nan 0.000 0.443 29 R N -0.998 119.475 120.500 -0.045 0.000 2.096 29 R HA -0.074 4.268 4.340 0.002 0.000 0.235 29 R C 2.480 178.780 176.300 -0.001 0.000 1.127 29 R CA 1.406 57.487 56.100 -0.033 0.000 0.968 29 R CB -0.287 29.982 30.300 -0.052 0.000 0.861 29 R HN 0.559 nan 8.270 nan 0.000 0.440 30 R N 0.915 121.417 120.500 0.003 0.000 2.073 30 R HA -0.110 4.232 4.340 0.002 0.000 0.234 30 R C 2.096 178.413 176.300 0.027 0.000 1.134 30 R CA 1.387 57.495 56.100 0.014 0.000 0.952 30 R CB -0.237 30.072 30.300 0.014 0.000 0.850 30 R HN 0.202 nan 8.270 nan 0.000 0.433 31 L N 0.085 121.326 121.223 0.029 0.000 2.083 31 L HA -0.155 4.187 4.340 0.002 0.000 0.209 31 L C 2.432 179.347 176.870 0.074 0.000 1.083 31 L CA 0.825 55.687 54.840 0.038 0.000 0.752 31 L CB -0.281 41.787 42.059 0.016 0.000 0.899 31 L HN 0.099 nan 8.230 nan 0.000 0.433 32 V N -0.102 119.859 119.914 0.077 0.000 2.295 32 V HA -0.300 3.821 4.120 0.002 0.000 0.246 32 V C 2.681 178.859 176.094 0.140 0.000 1.049 32 V CA 1.926 64.306 62.300 0.134 0.000 1.024 32 V CB -0.595 31.284 31.823 0.094 0.000 0.648 32 V HN 0.459 nan 8.190 nan 0.000 0.447 33 R N -0.032 120.513 120.500 0.076 0.000 2.094 33 R HA -0.205 4.137 4.340 0.002 0.000 0.239 33 R C 2.278 178.612 176.300 0.058 0.000 1.137 33 R CA 2.058 58.192 56.100 0.056 0.000 0.943 33 R CB -0.439 29.879 30.300 0.029 0.000 0.850 33 R HN 0.454 nan 8.270 nan 0.000 0.433 34 L N -0.592 120.665 121.223 0.056 0.000 2.046 34 L HA -0.211 4.130 4.340 0.002 0.000 0.208 34 L C 2.430 179.323 176.870 0.037 0.000 1.077 34 L CA 1.439 56.301 54.840 0.037 0.000 0.747 34 L CB -0.658 41.422 42.059 0.035 0.000 0.896 34 L HN 0.291 nan 8.230 nan 0.000 0.432 35 Y N 1.448 121.735 120.300 -0.022 0.000 2.097 35 Y HA -0.278 4.274 4.550 0.002 0.000 0.282 35 Y C 2.519 178.409 175.900 -0.017 0.000 1.152 35 Y CA 1.855 59.934 58.100 -0.036 0.000 1.136 35 Y CB -0.213 38.218 38.460 -0.048 0.000 0.975 35 Y HN 0.218 nan 8.280 nan 0.000 0.498 36 N N 0.533 119.303 118.700 0.116 0.000 2.443 36 N HA -0.143 4.599 4.740 0.002 0.000 0.184 36 N C 1.260 176.753 175.510 -0.029 0.000 1.037 36 N CA 1.512 54.597 53.050 0.058 0.000 0.896 36 N CB -0.261 38.301 38.487 0.125 0.000 0.959 36 N HN 0.616 nan 8.380 nan 0.000 0.442 37 E N -0.059 120.115 120.200 -0.045 0.000 2.442 37 E HA -0.006 4.345 4.350 0.002 0.000 0.195 37 E C 0.207 176.752 176.600 -0.092 0.000 1.030 37 E CA 0.046 56.416 56.400 -0.050 0.000 0.869 37 E CB 0.176 29.860 29.700 -0.026 0.000 0.857 37 E HN 0.358 nan 8.360 nan 0.000 0.505 38 T N -0.365 114.088 114.554 -0.168 0.000 2.926 38 T HA 0.211 4.563 4.350 0.002 0.000 0.307 38 T C 0.562 175.164 174.700 -0.163 0.000 1.059 38 T CA -0.394 61.592 62.100 -0.191 0.000 1.122 38 T CB 0.893 69.578 68.868 -0.306 0.000 0.972 38 T HN -0.069 nan 8.240 nan 0.000 0.545 39 L N 2.655 123.798 121.223 -0.133 0.000 2.472 39 L HA 0.201 4.542 4.340 0.002 0.000 0.260 39 L C 2.223 179.000 176.870 -0.154 0.000 1.209 39 L CA -0.794 53.978 54.840 -0.112 0.000 0.817 39 L CB 0.339 42.343 42.059 -0.091 0.000 1.106 39 L HN 0.839 nan 8.230 nan 0.000 0.479 40 E N 0.099 120.235 120.200 -0.107 0.000 2.409 40 E HA -0.160 4.192 4.350 0.002 0.000 0.198 40 E C 1.175 177.569 176.600 -0.343 0.000 1.024 40 E CA 1.483 57.822 56.400 -0.101 0.000 0.861 40 E CB -0.471 29.243 29.700 0.022 0.000 0.788 40 E HN 0.830 nan 8.360 nan 0.000 0.521 41 T N -1.810 112.532 114.554 -0.353 0.000 3.069 41 T HA 0.171 4.523 4.350 0.002 0.000 0.252 41 T C 0.729 175.105 174.700 -0.539 0.000 1.053 41 T CA -0.327 61.487 62.100 -0.477 0.000 0.964 41 T CB -0.019 68.763 68.868 -0.143 0.000 1.005 41 T HN 0.074 nan 8.240 nan 0.000 0.532 42 E N 1.070 120.995 120.200 -0.458 0.000 2.364 42 E HA 0.204 4.556 4.350 0.002 0.000 0.270 42 E C -0.072 176.440 176.600 -0.147 0.000 1.398 42 E CA -0.410 55.854 56.400 -0.227 0.000 1.721 42 E CB -0.072 29.535 29.700 -0.155 0.000 1.525 42 E HN 0.508 nan 8.360 nan 0.000 0.446 43 Y N 0.706 121.053 120.300 0.078 0.000 2.128 43 Y HA -0.260 4.291 4.550 0.002 0.000 0.284 43 Y C 1.907 177.869 175.900 0.103 0.000 1.154 43 Y CA 1.189 59.365 58.100 0.126 0.000 1.149 43 Y CB -0.160 38.349 38.460 0.081 0.000 0.976 43 Y HN 0.236 nan 8.280 nan 0.000 0.505 44 D N -0.137 120.392 120.400 0.215 0.000 2.117 44 D HA -0.149 4.492 4.640 0.002 0.000 0.198 44 D C 2.078 178.432 176.300 0.091 0.000 0.982 44 D CA 1.263 55.342 54.000 0.133 0.000 0.828 44 D CB -0.296 40.561 40.800 0.096 0.000 0.967 44 D HN 0.300 nan 8.370 nan 0.000 0.464 45 K N 0.737 121.172 120.400 0.057 0.000 2.097 45 K HA -0.083 4.238 4.320 0.002 0.000 0.205 45 K C 2.130 178.754 176.600 0.039 0.000 1.050 45 K CA 0.784 57.086 56.287 0.025 0.000 0.938 45 K CB 0.189 32.679 32.500 -0.015 0.000 0.718 45 K HN -0.044 nan 8.250 nan 0.000 0.442 46 R N -0.201 120.328 120.500 0.048 0.000 2.073 46 R HA -0.084 4.258 4.340 0.002 0.000 0.234 46 R C 2.333 178.762 176.300 0.216 0.000 1.134 46 R CA 2.026 58.203 56.100 0.129 0.000 0.952 46 R CB -0.449 29.911 30.300 0.100 0.000 0.850 46 R HN 0.250 nan 8.270 nan 0.000 0.433 47 T N -0.223 114.435 114.554 0.173 0.000 2.684 47 T HA -0.146 4.205 4.350 0.002 0.000 0.267 47 T C 1.853 176.579 174.700 0.044 0.000 1.036 47 T CA 1.549 63.720 62.100 0.119 0.000 1.148 47 T CB -0.603 68.345 68.868 0.132 0.000 0.863 47 T HN 0.544 nan 8.240 nan 0.000 0.436 48 G N 1.166 109.994 108.800 0.048 0.000 2.446 48 G HA2 -0.147 3.814 3.960 0.002 0.000 0.217 48 G HA3 -0.147 3.814 3.960 0.002 0.000 0.217 48 G C 1.537 176.431 174.900 -0.009 0.000 1.168 48 G CA 0.553 45.664 45.100 0.018 0.000 0.771 48 G HN 0.430 nan 8.290 nan 0.000 0.551 49 L N -0.127 121.104 121.223 0.013 0.000 2.012 49 L HA -0.047 4.294 4.340 0.002 0.000 0.210 49 L C 2.935 179.706 176.870 -0.165 0.000 1.073 49 L CA 0.800 55.635 54.840 -0.008 0.000 0.748 49 L CB -0.330 41.804 42.059 0.125 0.000 0.891 49 L HN 0.194 nan 8.230 nan 0.000 0.431 50 L N -0.764 120.294 121.223 -0.275 0.000 2.093 50 L HA -0.198 4.144 4.340 0.002 0.000 0.208 50 L C 2.542 179.097 176.870 -0.526 0.000 1.085 50 L CA 1.210 55.641 54.840 -0.681 0.000 0.755 50 L CB -0.448 41.163 42.059 -0.746 0.000 0.904 50 L HN 0.209 nan 8.230 nan 0.000 0.435 51 K N -0.151 120.115 120.400 -0.222 0.000 2.211 51 K HA -0.197 4.125 4.320 0.002 0.000 0.203 51 K C 1.990 178.550 176.600 -0.065 0.000 1.050 51 K CA 1.072 57.303 56.287 -0.094 0.000 0.945 51 K CB 0.030 32.514 32.500 -0.028 0.000 0.732 51 K HN 0.331 nan 8.250 nan 0.000 0.451 52 E N 1.010 121.160 120.200 -0.082 0.000 2.046 52 E HA -0.174 4.177 4.350 0.002 0.000 0.190 52 E C 2.050 178.627 176.600 -0.039 0.000 0.982 52 E CA 0.545 56.921 56.400 -0.040 0.000 0.800 52 E CB 0.078 29.762 29.700 -0.026 0.000 0.756 52 E HN 0.090 nan 8.360 nan 0.000 0.449 53 L N 0.664 121.808 121.223 -0.132 0.000 1.994 53 L HA -0.010 4.331 4.340 0.002 0.000 0.208 53 L C 0.405 177.319 176.870 0.073 0.000 1.071 53 L CA 1.286 56.068 54.840 -0.097 0.000 0.745 53 L CB -0.438 41.451 42.059 -0.283 0.000 0.892 53 L HN -0.012 nan 8.230 nan 0.000 0.431 54 F N -0.138 119.753 119.950 -0.099 0.000 2.444 54 F HA 0.336 4.865 4.527 0.003 0.000 0.331 54 F C 1.829 177.556 175.800 -0.121 0.000 1.167 54 F CA -0.774 57.135 58.000 -0.153 0.000 1.262 54 F CB -0.383 38.483 39.000 -0.222 0.000 1.196 54 F HN 0.015 nan 8.300 nan 0.000 0.583 55 G N 0.444 109.221 108.800 -0.039 0.000 2.433 55 G HA2 0.041 4.003 3.960 0.002 0.000 0.216 55 G HA3 0.041 4.003 3.960 0.002 0.000 0.216 55 G C -0.016 174.930 174.900 0.077 0.000 1.186 55 G CA 1.117 46.167 45.100 -0.082 0.000 0.779 55 G HN 0.721 nan 8.290 nan 0.000 0.543 56 S N -1.926 113.818 115.700 0.074 0.000 2.565 56 S HA 0.645 5.116 4.470 0.002 0.000 0.269 56 S C -0.748 173.911 174.600 0.099 0.000 1.153 56 S CA 0.145 58.440 58.200 0.158 0.000 0.835 56 S CB 2.075 65.432 63.200 0.263 0.000 1.122 56 S HN 0.898 nan 8.310 nan 0.000 0.462 57 T N -1.254 113.351 114.554 0.084 0.000 2.812 57 T HA 0.858 5.209 4.350 0.002 0.000 0.294 57 T C 0.545 175.274 174.700 0.048 0.000 1.159 57 T CA -0.319 61.819 62.100 0.063 0.000 1.008 57 T CB 0.994 69.916 68.868 0.090 0.000 1.289 57 T HN 1.293 nan 8.240 nan 0.000 0.514 58 G N -0.156 108.670 108.800 0.044 0.000 2.509 58 G HA2 0.420 4.381 3.960 0.002 0.000 0.269 58 G HA3 0.420 4.381 3.960 0.002 0.000 0.269 58 G C 0.605 175.532 174.900 0.045 0.000 1.416 58 G CA -0.455 44.667 45.100 0.036 0.000 1.052 58 G HN 0.762 nan 8.290 nan 0.000 0.542 59 E N -0.125 120.097 120.200 0.037 0.000 2.150 59 E HA -0.018 4.333 4.350 0.002 0.000 0.193 59 E C 0.834 177.468 176.600 0.057 0.000 0.985 59 E CA 0.868 57.292 56.400 0.040 0.000 0.814 59 E CB 0.152 29.870 29.700 0.031 0.000 0.752 59 E HN 0.279 nan 8.360 nan 0.000 0.466 60 R N -0.047 120.495 120.500 0.071 0.000 2.686 60 R HA 0.633 4.974 4.340 0.002 0.000 0.283 60 R C -0.501 175.888 176.300 0.149 0.000 0.978 60 R CA -0.478 55.680 56.100 0.096 0.000 0.897 60 R CB 2.062 32.406 30.300 0.073 0.000 1.192 60 R HN -0.028 nan 8.270 nan 0.000 0.457 61 L N -0.986 120.358 121.223 0.202 0.000 2.710 61 L HA 0.741 5.083 4.340 0.002 0.000 0.260 61 L C -1.762 175.334 176.870 0.377 0.000 0.993 61 L CA -0.994 54.023 54.840 0.296 0.000 0.877 61 L CB 2.223 44.471 42.059 0.316 0.000 1.461 61 L HN 0.592 nan 8.230 nan 0.000 0.413 62 F N 1.943 122.015 119.950 0.204 0.000 2.622 62 F HA 0.779 5.307 4.527 0.002 0.000 0.318 62 F C -1.764 174.084 175.800 0.080 0.000 1.135 62 F CA -0.456 57.667 58.000 0.205 0.000 1.015 62 F CB 1.712 40.880 39.000 0.281 0.000 1.275 62 F HN 0.447 nan 8.300 nan 0.000 0.457 63 I N 5.120 125.251 120.570 -0.731 0.000 2.499 63 I HA 0.290 4.462 4.170 0.002 0.000 0.288 63 I C -0.808 174.908 176.117 -0.667 0.000 1.048 63 I CA -0.879 60.058 61.300 -0.604 0.000 1.062 63 I CB 2.007 39.717 38.000 -0.483 0.000 1.238 63 I HN 0.418 nan 8.210 nan 0.000 0.426 64 E N 6.963 126.866 120.200 -0.495 0.000 2.223 64 E HA 0.273 4.625 4.350 0.002 0.000 0.282 64 E C -2.320 174.320 176.600 0.066 0.000 1.046 64 E CA -1.622 54.638 56.400 -0.234 0.000 0.857 64 E CB 0.944 30.415 29.700 -0.381 0.000 1.055 64 E HN 0.193 nan 8.360 nan 0.000 0.409 65 P HA -0.053 nan 4.420 nan 0.000 0.267 65 P C -0.277 177.196 177.300 0.289 0.000 1.201 65 P CA 0.127 63.369 63.100 0.238 0.000 0.775 65 P CB 0.543 32.323 31.700 0.132 0.000 0.854 66 N N 1.214 120.055 118.700 0.235 0.000 2.530 66 N HA 0.323 5.064 4.740 0.002 0.000 0.277 66 N C -0.796 174.865 175.510 0.252 0.000 1.168 66 N CA -0.012 53.160 53.050 0.204 0.000 0.979 66 N CB 0.027 38.589 38.487 0.124 0.000 1.141 66 N HN 0.309 nan 8.380 nan 0.000 0.459 67 F N 1.640 121.643 119.950 0.090 0.000 2.522 67 F HA 0.534 5.063 4.527 0.002 0.000 0.324 67 F C -0.454 175.348 175.800 0.005 0.000 1.077 67 F CA -0.782 57.234 58.000 0.026 0.000 0.944 67 F CB 1.105 40.081 39.000 -0.039 0.000 1.175 67 F HN 0.183 nan 8.300 nan 0.000 0.468 68 R N 4.074 124.075 120.500 -0.832 0.000 2.628 68 R HA 0.674 5.016 4.340 0.002 0.000 0.288 68 R C -1.257 174.493 176.300 -0.916 0.000 0.980 68 R CA -0.553 55.161 56.100 -0.643 0.000 0.891 68 R CB 0.922 30.992 30.300 -0.384 0.000 1.188 68 R HN 0.941 nan 8.270 nan 0.000 0.450 69 C N -1.414 117.601 119.300 -0.475 0.000 3.332 69 C HA 0.540 5.002 4.460 0.002 0.000 0.329 69 C C 0.524 175.380 174.990 -0.223 0.000 1.434 69 C CA -0.716 58.114 59.018 -0.313 0.000 1.314 69 C CB 1.745 29.421 27.740 -0.107 0.000 1.664 69 C HN 0.729 nan 8.230 nan 0.000 0.457 70 D N -0.903 119.370 120.400 -0.212 0.000 2.269 70 D HA 0.130 4.772 4.640 0.002 0.000 0.220 70 D C 0.995 176.924 176.300 -0.618 0.000 0.962 70 D CA 1.743 55.525 54.000 -0.363 0.000 0.884 70 D CB 0.074 40.716 40.800 -0.264 0.000 1.023 70 D HN 0.772 nan 8.370 nan 0.000 0.484 71 Y N -1.278 118.877 120.300 -0.241 0.000 2.572 71 Y HA 0.289 4.840 4.550 0.002 0.000 0.274 71 Y C 1.850 177.516 175.900 -0.389 0.000 1.135 71 Y CA 0.486 58.329 58.100 -0.428 0.000 1.230 71 Y CB 0.993 38.949 38.460 -0.840 0.000 1.293 71 Y HN 0.075 nan 8.280 nan 0.000 0.501 72 G N 0.758 109.501 108.800 -0.095 0.000 3.757 72 G HA2 -0.465 3.497 3.960 0.002 0.000 0.215 72 G HA3 -0.465 3.497 3.960 0.002 0.000 0.215 72 G C 1.108 176.025 174.900 0.028 0.000 1.411 72 G CA 0.660 45.811 45.100 0.085 0.000 0.896 72 G HN 0.442 nan 8.290 nan 0.000 0.581 73 Y N 1.517 121.868 120.300 0.085 0.000 2.574 73 Y HA 0.309 4.861 4.550 0.002 0.000 0.294 73 Y C 1.925 177.741 175.900 -0.140 0.000 1.142 73 Y CA 1.049 59.141 58.100 -0.015 0.000 1.314 73 Y CB -0.567 37.901 38.460 0.013 0.000 0.991 73 Y HN 0.280 nan 8.280 nan 0.000 0.555 74 N N 0.757 119.374 118.700 -0.139 0.000 2.398 74 N HA 0.139 4.881 4.740 0.002 0.000 0.188 74 N C -0.349 175.001 175.510 -0.267 0.000 1.122 74 N CA 0.237 53.233 53.050 -0.091 0.000 0.866 74 N CB 0.153 38.577 38.487 -0.104 0.000 0.970 74 N HN 0.375 nan 8.380 nan 0.000 0.462 75 I N 1.522 121.821 120.570 -0.452 0.000 2.315 75 I HA 0.109 4.281 4.170 0.002 0.000 0.291 75 I C -0.195 175.402 176.117 -0.867 0.000 1.006 75 I CA -0.305 60.614 61.300 -0.636 0.000 1.265 75 I CB 0.662 38.125 38.000 -0.895 0.000 1.387 75 I HN -0.052 nan 8.210 nan 0.000 0.475 76 H N 5.966 124.820 119.070 -0.360 0.000 2.609 76 H HA 0.530 5.088 4.556 0.002 0.000 0.344 76 H C -0.786 174.330 175.328 -0.353 0.000 1.040 76 H CA -0.658 55.227 56.048 -0.272 0.000 1.216 76 H CB 2.229 31.902 29.762 -0.148 0.000 1.529 76 H HN 0.387 nan 8.280 nan 0.000 0.519 77 V N 0.572 120.327 119.914 -0.266 0.000 2.769 77 V HA 0.838 4.960 4.120 0.002 0.000 0.312 77 V C 0.530 176.563 176.094 -0.101 0.000 1.061 77 V CA -0.792 61.309 62.300 -0.332 0.000 0.931 77 V CB 1.664 33.000 31.823 -0.813 0.000 1.010 77 V HN 0.805 nan 8.190 nan 0.000 0.433 78 G N 1.687 110.470 108.800 -0.028 0.000 2.508 78 G HA2 0.450 4.412 3.960 0.002 0.000 0.278 78 G HA3 0.450 4.412 3.960 0.002 0.000 0.278 78 G C -0.200 174.710 174.900 0.018 0.000 1.389 78 G CA -0.626 44.485 45.100 0.018 0.000 1.050 78 G HN 0.826 nan 8.290 nan 0.000 0.522 79 E N 0.904 121.067 120.200 -0.063 0.000 2.415 79 E HA -0.013 4.339 4.350 0.002 0.000 0.262 79 E C 0.181 176.727 176.600 -0.090 0.000 1.038 79 E CA 0.028 56.371 56.400 -0.095 0.000 0.921 79 E CB 0.229 29.807 29.700 -0.203 0.000 0.950 79 E HN 0.483 nan 8.360 nan 0.000 0.438 80 N N 1.218 119.927 118.700 0.016 0.000 2.725 80 N HA -0.263 4.478 4.740 0.002 0.000 0.251 80 N C -0.436 175.110 175.510 0.061 0.000 1.031 80 N CA 0.491 53.570 53.050 0.049 0.000 0.720 80 N CB -1.599 36.925 38.487 0.062 0.000 0.930 80 N HN 0.370 nan 8.380 nan 0.000 0.543 81 F N 1.042 120.989 119.950 -0.005 0.000 2.529 81 F HA 0.407 4.936 4.527 0.002 0.000 0.365 81 F C 0.130 175.997 175.800 0.112 0.000 1.102 81 F CA -0.242 57.763 58.000 0.008 0.000 1.271 81 F CB 0.321 39.329 39.000 0.012 0.000 1.120 81 F HN 0.119 nan 8.300 nan 0.000 0.579 82 F N 8.660 128.053 119.950 -0.928 0.000 2.547 82 F HA 0.565 5.093 4.527 0.002 0.000 0.316 82 F C -1.378 173.957 175.800 -0.774 0.000 1.121 82 F CA -0.964 56.682 58.000 -0.590 0.000 0.911 82 F CB 1.348 40.211 39.000 -0.229 0.000 1.179 82 F HN 0.501 nan 8.300 nan 0.000 0.443 83 M N 6.396 125.116 119.600 -1.468 0.000 2.213 83 M HA 0.330 4.812 4.480 0.002 0.000 0.286 83 M C -1.401 174.228 176.300 -1.118 0.000 1.008 83 M CA -0.570 54.129 55.300 -1.002 0.000 0.937 83 M CB 1.246 33.614 32.600 -0.388 0.000 1.600 83 M HN 0.698 nan 8.290 nan 0.000 0.450 84 N N 2.044 120.262 118.700 -0.803 0.000 2.322 84 N HA 0.373 5.115 4.740 0.002 0.000 0.270 84 N C -0.932 174.441 175.510 -0.228 0.000 1.286 84 N CA -0.039 52.701 53.050 -0.516 0.000 0.948 84 N CB 0.470 38.915 38.487 -0.070 0.000 1.164 84 N HN 0.477 nan 8.380 nan 0.000 0.551 85 F N 0.913 120.902 119.950 0.065 0.000 2.642 85 F HA -0.042 4.486 4.527 0.002 0.000 0.371 85 F C 1.270 177.121 175.800 0.085 0.000 1.120 85 F CA 0.539 58.587 58.000 0.081 0.000 1.331 85 F CB -0.095 38.965 39.000 0.099 0.000 1.044 85 F HN 0.428 nan 8.300 nan 0.000 0.594 86 D N -0.247 120.331 120.400 0.298 0.000 2.835 86 D HA -0.133 4.508 4.640 0.002 0.000 0.230 86 D C 0.344 176.736 176.300 0.153 0.000 1.130 86 D CA 0.980 55.102 54.000 0.203 0.000 0.738 86 D CB -1.480 39.436 40.800 0.193 0.000 1.090 86 D HN 0.830 nan 8.370 nan 0.000 0.433 87 G N -0.718 108.169 108.800 0.146 0.000 2.476 87 G HA2 0.530 4.492 3.960 0.002 0.000 0.269 87 G HA3 0.530 4.492 3.960 0.002 0.000 0.269 87 G C -0.030 174.761 174.900 -0.181 0.000 1.195 87 G CA -0.351 44.795 45.100 0.077 0.000 0.843 87 G HN 0.159 nan 8.290 nan 0.000 0.545 88 V N 2.096 121.812 119.914 -0.331 0.000 2.577 88 V HA 0.418 4.540 4.120 0.002 0.000 0.303 88 V C -0.366 175.511 176.094 -0.362 0.000 1.042 88 V CA -0.494 61.488 62.300 -0.530 0.000 0.872 88 V CB 1.725 33.042 31.823 -0.844 0.000 0.998 88 V HN 0.636 nan 8.190 nan 0.000 0.423 89 I N 5.704 126.062 120.570 -0.352 0.000 2.466 89 I HA 0.364 4.536 4.170 0.002 0.000 0.279 89 I C -0.506 175.541 176.117 -0.117 0.000 1.033 89 I CA -0.372 60.832 61.300 -0.160 0.000 1.123 89 I CB 1.714 39.669 38.000 -0.076 0.000 1.237 89 I HN 0.374 nan 8.210 nan 0.000 0.460 90 L N 6.351 127.574 121.223 -0.001 0.000 2.401 90 L HA 0.140 4.482 4.340 0.002 0.000 0.283 90 L C 0.302 177.183 176.870 0.019 0.000 1.151 90 L CA -0.230 54.615 54.840 0.009 0.000 0.942 90 L CB -0.156 41.940 42.059 0.061 0.000 1.283 90 L HN 0.620 nan 8.230 nan 0.000 0.442 91 D N 2.552 122.951 120.400 -0.003 0.000 3.110 91 D HA 0.018 4.660 4.640 0.002 0.000 0.254 91 D C 1.126 177.455 176.300 0.049 0.000 1.283 91 D CA -0.376 53.620 54.000 -0.006 0.000 0.944 91 D CB 0.839 41.596 40.800 -0.071 0.000 1.066 91 D HN 0.173 nan 8.370 nan 0.000 0.496 92 V N -0.239 119.721 119.914 0.076 0.000 2.343 92 V HA -0.167 3.955 4.120 0.002 0.000 0.247 92 V C 1.372 177.405 176.094 -0.103 0.000 1.051 92 V CA 1.108 63.427 62.300 0.031 0.000 1.036 92 V CB -0.112 31.769 31.823 0.098 0.000 0.654 92 V HN 0.554 nan 8.190 nan 0.000 0.451 93 C N -1.341 117.934 119.300 -0.042 0.000 2.656 93 C HA 0.394 4.855 4.460 0.002 0.000 0.404 93 C C 0.549 175.526 174.990 -0.021 0.000 1.423 93 C CA -1.155 57.838 59.018 -0.041 0.000 1.784 93 C CB 0.944 28.677 27.740 -0.011 0.000 2.093 93 C HN 0.418 nan 8.230 nan 0.000 0.492 94 E N 0.439 120.641 120.200 0.003 0.000 2.414 94 E HA 0.269 4.620 4.350 0.002 0.000 0.263 94 E C -1.162 175.444 176.600 0.011 0.000 1.000 94 E CA 0.228 56.650 56.400 0.037 0.000 0.914 94 E CB 0.594 30.328 29.700 0.057 0.000 0.948 94 E HN 0.338 nan 8.360 nan 0.000 0.444 95 V N 5.241 125.151 119.914 -0.007 0.000 2.349 95 V HA 0.275 4.397 4.120 0.002 0.000 0.284 95 V C -0.155 175.911 176.094 -0.048 0.000 1.014 95 V CA -0.566 61.704 62.300 -0.051 0.000 0.826 95 V CB 1.028 32.785 31.823 -0.109 0.000 1.009 95 V HN 0.552 nan 8.190 nan 0.000 0.431 96 R N 5.310 125.792 120.500 -0.031 0.000 2.343 96 R HA 0.725 5.066 4.340 0.002 0.000 0.320 96 R C -1.150 175.106 176.300 -0.073 0.000 0.956 96 R CA -0.530 55.550 56.100 -0.034 0.000 0.836 96 R CB 2.234 32.506 30.300 -0.046 0.000 1.151 96 R HN 0.575 nan 8.270 nan 0.000 0.450 97 I N 1.584 122.094 120.570 -0.100 0.000 2.465 97 I HA 0.343 4.514 4.170 0.002 0.000 0.291 97 I C 0.878 176.958 176.117 -0.061 0.000 1.014 97 I CA -0.692 60.566 61.300 -0.069 0.000 1.093 97 I CB 2.182 40.146 38.000 -0.061 0.000 1.267 97 I HN 0.670 nan 8.210 nan 0.000 0.431 98 G N 3.970 112.723 108.800 -0.079 0.000 2.504 98 G HA2 0.194 4.155 3.960 0.002 0.000 0.257 98 G HA3 0.194 4.155 3.960 0.002 0.000 0.257 98 G C -0.483 174.492 174.900 0.125 0.000 1.451 98 G CA -0.327 44.727 45.100 -0.077 0.000 1.059 98 G HN 0.515 nan 8.290 nan 0.000 0.550 99 D N -0.815 119.788 120.400 0.338 0.000 2.313 99 D HA 0.326 4.967 4.640 0.002 0.000 0.247 99 D C -0.016 176.290 176.300 0.011 0.000 1.094 99 D CA 0.146 54.157 54.000 0.018 0.000 0.925 99 D CB 0.471 41.148 40.800 -0.206 0.000 1.188 99 D HN 0.599 nan 8.370 nan 0.000 0.430 100 H N -1.882 117.224 119.070 0.060 0.000 2.770 100 H HA -0.175 4.382 4.556 0.002 0.000 0.309 100 H C -0.156 175.094 175.328 -0.129 0.000 1.206 100 H CA -0.045 55.955 56.048 -0.079 0.000 1.147 100 H CB -1.394 28.361 29.762 -0.011 0.000 1.422 100 H HN 0.239 nan 8.280 nan 0.000 0.420 101 C N 1.240 120.539 119.300 -0.002 0.000 2.452 101 C HA 0.485 4.947 4.460 0.002 0.000 0.379 101 C C 0.240 175.114 174.990 -0.193 0.000 1.275 101 C CA -0.396 58.649 59.018 0.044 0.000 2.056 101 C CB -0.785 27.084 27.740 0.214 0.000 2.506 101 C HN 0.405 nan 8.230 nan 0.000 0.560 102 F N 6.244 126.296 119.950 0.170 0.000 2.402 102 F HA 0.607 5.135 4.527 0.002 0.000 0.355 102 F C 0.382 176.350 175.800 0.279 0.000 1.123 102 F CA -0.463 57.663 58.000 0.209 0.000 1.021 102 F CB 0.919 39.980 39.000 0.101 0.000 1.160 102 F HN 0.335 nan 8.300 nan 0.000 0.451 103 I N 2.906 123.649 120.570 0.287 0.000 2.406 103 I HA 0.470 4.642 4.170 0.002 0.000 0.290 103 I C 0.708 176.947 176.117 0.204 0.000 0.999 103 I CA -0.711 60.708 61.300 0.198 0.000 1.124 103 I CB 1.593 39.615 38.000 0.037 0.000 1.289 103 I HN 0.668 nan 8.210 nan 0.000 0.441 104 G N 6.293 115.251 108.800 0.264 0.000 2.653 104 G HA2 0.402 4.363 3.960 0.002 0.000 0.265 104 G HA3 0.402 4.363 3.960 0.002 0.000 0.265 104 G C -2.625 172.366 174.900 0.152 0.000 1.237 104 G CA -0.856 44.397 45.100 0.254 0.000 0.946 104 G HN 0.329 nan 8.290 nan 0.000 0.522 105 P HA 0.232 nan 4.420 nan 0.000 0.276 105 P C 0.648 178.049 177.300 0.168 0.000 1.244 105 P CA 0.796 64.014 63.100 0.197 0.000 0.801 105 P CB 0.971 32.864 31.700 0.323 0.000 1.006 106 G N 0.132 109.042 108.800 0.182 0.000 2.258 106 G HA2 -0.201 3.760 3.960 0.002 0.000 0.274 106 G HA3 -0.201 3.760 3.960 0.002 0.000 0.274 106 G C -0.007 175.004 174.900 0.186 0.000 1.021 106 G CA -0.049 45.157 45.100 0.176 0.000 0.798 106 G HN 0.500 nan 8.290 nan 0.000 0.507 107 V N 1.166 121.184 119.914 0.172 0.000 2.498 107 V HA 0.338 4.459 4.120 0.002 0.000 0.279 107 V C 0.608 176.817 176.094 0.191 0.000 1.048 107 V CA -0.457 61.920 62.300 0.129 0.000 0.967 107 V CB 1.121 32.988 31.823 0.073 0.000 0.988 107 V HN 0.424 nan 8.190 nan 0.000 0.473 108 H N 5.379 124.350 119.070 -0.165 0.000 2.481 108 H HA 0.535 5.092 4.556 0.003 0.000 0.333 108 H C -0.759 174.250 175.328 -0.532 0.000 1.066 108 H CA -0.625 55.226 56.048 -0.328 0.000 1.209 108 H CB 1.871 31.388 29.762 -0.409 0.000 1.445 108 H HN 0.457 nan 8.280 nan 0.000 0.488 109 I N 4.360 124.732 120.570 -0.330 0.000 2.389 109 I HA 0.163 4.335 4.170 0.002 0.000 0.288 109 I C -1.114 174.917 176.117 -0.142 0.000 0.999 109 I CA -0.755 60.388 61.300 -0.261 0.000 1.129 109 I CB 0.975 38.921 38.000 -0.091 0.000 1.288 109 I HN 0.421 nan 8.210 nan 0.000 0.444 110 Y N 3.383 123.677 120.300 -0.009 0.000 2.364 110 Y HA 0.356 4.908 4.550 0.002 0.000 0.340 110 Y C 1.143 177.023 175.900 -0.034 0.000 0.975 110 Y CA -1.545 56.539 58.100 -0.026 0.000 1.089 110 Y CB 1.855 40.307 38.460 -0.013 0.000 1.192 110 Y HN 0.617 nan 8.280 nan 0.000 0.454 111 T N -1.913 112.715 114.554 0.123 0.000 2.971 111 T HA 0.497 4.849 4.350 0.002 0.000 0.252 111 T C 0.779 175.476 174.700 -0.005 0.000 1.022 111 T CA 0.219 62.347 62.100 0.048 0.000 0.980 111 T CB -0.022 68.861 68.868 0.024 0.000 1.044 111 T HN 0.588 nan 8.240 nan 0.000 0.501 112 A N 1.302 124.110 122.820 -0.021 0.000 2.440 112 A HA 0.618 4.939 4.320 0.002 0.000 0.251 112 A C 0.308 177.746 177.584 -0.243 0.000 1.089 112 A CA -0.037 51.930 52.037 -0.116 0.000 0.779 112 A CB 0.193 19.131 19.000 -0.103 0.000 1.022 112 A HN 0.410 nan 8.150 nan 0.000 0.492 113 T N 1.078 115.382 114.554 -0.416 0.000 2.792 113 T HA 0.553 4.905 4.350 0.002 0.000 0.303 113 T C -1.259 173.060 174.700 -0.636 0.000 1.310 113 T CA -0.626 61.176 62.100 -0.496 0.000 1.007 113 T CB 0.921 69.462 68.868 -0.544 0.000 1.335 113 T HN 0.733 nan 8.240 nan 0.000 0.504 114 H N 0.710 119.630 119.070 -0.250 0.000 2.731 114 H HA 0.452 5.010 4.556 0.002 0.000 0.368 114 H C -2.402 172.964 175.328 0.063 0.000 1.168 114 H CA -1.616 54.379 56.048 -0.088 0.000 1.181 114 H CB 1.690 31.414 29.762 -0.062 0.000 1.743 114 H HN 0.395 nan 8.280 nan 0.000 0.547 115 P HA 0.009 nan 4.420 nan 0.000 0.266 115 P C 1.064 178.459 177.300 0.159 0.000 1.195 115 P CA 0.027 63.281 63.100 0.256 0.000 0.768 115 P CB 1.038 32.843 31.700 0.175 0.000 0.838 116 L N 0.571 121.872 121.223 0.130 0.000 2.072 116 L HA -0.053 4.289 4.340 0.002 0.000 0.205 116 L C 1.220 178.126 176.870 0.061 0.000 1.079 116 L CA 1.051 55.940 54.840 0.082 0.000 0.752 116 L CB -0.349 41.753 42.059 0.072 0.000 0.906 116 L HN 0.504 nan 8.230 nan 0.000 0.436 117 D N 0.744 121.183 120.400 0.065 0.000 2.487 117 D HA -0.037 4.604 4.640 0.002 0.000 0.243 117 D C -1.524 174.821 176.300 0.075 0.000 1.154 117 D CA -1.215 52.822 54.000 0.062 0.000 0.876 117 D CB 1.573 42.408 40.800 0.058 0.000 1.161 117 D HN 0.017 nan 8.370 nan 0.000 0.478 118 P HA -0.173 nan 4.420 nan 0.000 0.216 118 P C 0.849 178.195 177.300 0.077 0.000 1.150 118 P CA 1.325 64.469 63.100 0.075 0.000 0.837 118 P CB 0.261 32.024 31.700 0.105 0.000 0.786 119 H N 0.105 119.172 119.070 -0.005 0.000 2.363 119 H HA -0.020 4.538 4.556 0.002 0.000 0.301 119 H C 2.174 177.503 175.328 0.001 0.000 1.074 119 H CA 1.406 57.451 56.048 -0.005 0.000 1.354 119 H CB -0.520 29.240 29.762 -0.004 0.000 1.397 119 H HN 0.246 nan 8.280 nan 0.000 0.516 120 E N 0.448 120.726 120.200 0.130 0.000 2.033 120 E HA -0.246 4.105 4.350 0.002 0.000 0.199 120 E C 2.259 178.895 176.600 0.060 0.000 1.011 120 E CA 1.090 57.537 56.400 0.078 0.000 0.815 120 E CB -0.081 29.660 29.700 0.069 0.000 0.755 120 E HN 0.313 nan 8.360 nan 0.000 0.451 121 R N 0.882 121.417 120.500 0.057 0.000 2.117 121 R HA -0.182 4.160 4.340 0.002 0.000 0.243 121 R C 1.660 177.955 176.300 -0.008 0.000 1.143 121 R CA 1.624 57.748 56.100 0.040 0.000 0.968 121 R CB -0.101 30.192 30.300 -0.012 0.000 0.863 121 R HN 0.117 nan 8.270 nan 0.000 0.444 122 N N 0.280 118.954 118.700 -0.043 0.000 2.396 122 N HA -0.117 4.624 4.740 0.002 0.000 0.180 122 N C 1.678 177.157 175.510 -0.051 0.000 1.028 122 N CA 1.313 54.316 53.050 -0.077 0.000 0.893 122 N CB -0.162 38.236 38.487 -0.148 0.000 0.967 122 N HN 0.352 nan 8.380 nan 0.000 0.440 123 S N -0.353 115.334 115.700 -0.022 0.000 2.407 123 S HA -0.115 4.356 4.470 0.002 0.000 0.235 123 S C 1.630 176.224 174.600 -0.009 0.000 1.036 123 S CA 1.682 59.877 58.200 -0.008 0.000 1.013 123 S CB -0.458 62.748 63.200 0.010 0.000 0.820 123 S HN 0.463 nan 8.310 nan 0.000 0.476 124 G N 0.098 108.895 108.800 -0.004 0.000 2.184 124 G HA2 -0.152 3.809 3.960 0.002 0.000 0.206 124 G HA3 -0.152 3.809 3.960 0.002 0.000 0.206 124 G C -0.108 174.773 174.900 -0.031 0.000 0.995 124 G CA 0.009 45.105 45.100 -0.006 0.000 0.651 124 G HN 0.544 nan 8.290 nan 0.000 0.511 125 L N 0.852 122.056 121.223 -0.032 0.000 2.350 125 L HA 0.651 4.992 4.340 0.002 0.000 0.275 125 L C 0.677 177.478 176.870 -0.114 0.000 1.099 125 L CA -0.373 54.408 54.840 -0.098 0.000 0.808 125 L CB 1.033 43.069 42.059 -0.038 0.000 1.149 125 L HN 0.258 nan 8.230 nan 0.000 0.442 126 E N 1.406 121.389 120.200 -0.362 0.000 2.428 126 E HA 0.607 4.959 4.350 0.002 0.000 0.259 126 E C -1.661 174.878 176.600 -0.102 0.000 0.930 126 E CA -0.658 55.550 56.400 -0.321 0.000 0.823 126 E CB 2.519 31.889 29.700 -0.551 0.000 1.403 126 E HN 0.469 nan 8.360 nan 0.000 0.415 127 Y N -2.490 117.752 120.300 -0.097 0.000 2.840 127 Y HA 0.770 5.321 4.550 0.002 0.000 0.324 127 Y C -0.702 175.295 175.900 0.163 0.000 1.378 127 Y CA -1.105 57.091 58.100 0.160 0.000 1.077 127 Y CB 1.063 39.593 38.460 0.116 0.000 1.361 127 Y HN 0.550 nan 8.280 nan 0.000 0.459 128 G N 0.545 109.506 108.800 0.267 0.000 2.619 128 G HA2 0.678 4.639 3.960 0.002 0.000 0.296 128 G HA3 0.678 4.639 3.960 0.002 0.000 0.296 128 G C -2.137 172.841 174.900 0.130 0.000 1.334 128 G CA -1.470 43.678 45.100 0.079 0.000 0.934 128 G HN 0.575 nan 8.290 nan 0.000 0.476 129 K N 1.901 122.335 120.400 0.057 0.000 2.507 129 K HA 0.427 4.748 4.320 0.002 0.000 0.251 129 K C -2.702 173.924 176.600 0.043 0.000 0.943 129 K CA -1.650 54.685 56.287 0.080 0.000 0.794 129 K CB 3.422 35.980 32.500 0.098 0.000 1.188 129 K HN 0.333 nan 8.250 nan 0.000 0.428 130 P HA 0.110 nan 4.420 nan 0.000 0.272 130 P C -0.574 176.735 177.300 0.015 0.000 1.240 130 P CA -0.435 62.676 63.100 0.018 0.000 0.791 130 P CB 0.815 32.521 31.700 0.010 0.000 0.978 131 V N 1.394 121.311 119.914 0.004 0.000 2.540 131 V HA 0.330 4.451 4.120 0.002 0.000 0.302 131 V C 0.052 176.138 176.094 -0.013 0.000 1.035 131 V CA -0.653 61.646 62.300 -0.002 0.000 0.873 131 V CB 2.204 34.023 31.823 -0.006 0.000 0.992 131 V HN 0.253 nan 8.190 nan 0.000 0.428 132 V N 6.203 126.109 119.914 -0.014 0.000 2.588 132 V HA 0.590 4.712 4.120 0.002 0.000 0.304 132 V C -0.539 175.539 176.094 -0.025 0.000 1.042 132 V CA -0.447 61.837 62.300 -0.027 0.000 0.877 132 V CB 1.995 33.802 31.823 -0.027 0.000 0.996 132 V HN 0.697 nan 8.190 nan 0.000 0.425 133 I N 3.216 123.764 120.570 -0.037 0.000 2.466 133 I HA 0.565 4.736 4.170 0.002 0.000 0.289 133 I C 0.980 177.058 176.117 -0.066 0.000 1.026 133 I CA -0.314 60.973 61.300 -0.021 0.000 1.078 133 I CB 2.036 40.045 38.000 0.016 0.000 1.249 133 I HN 0.741 nan 8.210 nan 0.000 0.429 134 G N 4.571 113.332 108.800 -0.064 0.000 2.479 134 G HA2 0.149 4.111 3.960 0.002 0.000 0.275 134 G HA3 0.149 4.111 3.960 0.002 0.000 0.275 134 G C -0.085 174.728 174.900 -0.144 0.000 1.421 134 G CA -0.270 44.737 45.100 -0.155 0.000 1.059 134 G HN 0.556 nan 8.290 nan 0.000 0.535 135 H N -0.456 118.664 119.070 0.083 0.000 2.482 135 H HA 0.182 4.739 4.556 0.002 0.000 0.344 135 H C 0.678 176.089 175.328 0.138 0.000 1.151 135 H CA 0.093 56.202 56.048 0.101 0.000 1.300 135 H CB 1.184 31.003 29.762 0.096 0.000 1.494 135 H HN 0.601 nan 8.280 nan 0.000 0.542 136 N N 0.417 119.303 118.700 0.310 0.000 2.735 136 N HA -0.189 4.553 4.740 0.002 0.000 0.248 136 N C -1.445 174.218 175.510 0.256 0.000 1.083 136 N CA 0.322 53.536 53.050 0.274 0.000 0.703 136 N CB -1.188 37.436 38.487 0.228 0.000 1.005 136 N HN 0.256 nan 8.380 nan 0.000 0.550 137 V N 0.679 120.742 119.914 0.248 0.000 2.567 137 V HA 0.445 4.566 4.120 0.002 0.000 0.289 137 V C 0.232 176.554 176.094 0.379 0.000 1.049 137 V CA -0.439 62.012 62.300 0.251 0.000 0.969 137 V CB 1.160 33.085 31.823 0.170 0.000 0.995 137 V HN 0.394 nan 8.190 nan 0.000 0.471 138 W N 6.807 128.197 121.300 0.150 0.000 2.411 138 W HA 0.652 5.314 4.660 0.003 0.000 0.317 138 W C -0.979 175.604 176.519 0.106 0.000 1.030 138 W CA -1.828 55.618 57.345 0.169 0.000 1.239 138 W CB 0.880 30.422 29.460 0.136 0.000 1.304 138 W HN 0.394 nan 8.180 nan 0.000 0.437 139 I N 6.938 127.637 120.570 0.215 0.000 2.312 139 I HA 0.356 4.528 4.170 0.002 0.000 0.290 139 I C 1.296 177.335 176.117 -0.130 0.000 1.008 139 I CA -0.718 60.559 61.300 -0.038 0.000 1.226 139 I CB 0.664 38.692 38.000 0.045 0.000 1.371 139 I HN 0.583 nan 8.210 nan 0.000 0.468 140 G N 4.199 112.744 108.800 -0.425 0.000 2.544 140 G HA2 0.355 4.317 3.960 0.002 0.000 0.242 140 G HA3 0.355 4.317 3.960 0.002 0.000 0.242 140 G C 0.504 175.366 174.900 -0.062 0.000 1.247 140 G CA -0.363 44.535 45.100 -0.337 0.000 0.840 140 G HN 0.773 nan 8.290 nan 0.000 0.578 141 G N -0.430 108.399 108.800 0.048 0.000 2.484 141 G HA2 0.332 4.294 3.960 0.002 0.000 0.235 141 G HA3 0.332 4.294 3.960 0.002 0.000 0.235 141 G C 0.869 175.780 174.900 0.019 0.000 1.282 141 G CA -0.184 44.962 45.100 0.077 0.000 0.857 141 G HN 0.779 nan 8.290 nan 0.000 0.571 142 R N -1.300 119.214 120.500 0.024 0.000 3.989 142 R HA -0.181 4.161 4.340 0.002 0.000 0.377 142 R C 0.972 177.239 176.300 -0.056 0.000 1.158 142 R CA 0.924 57.013 56.100 -0.018 0.000 1.035 142 R CB -2.218 28.071 30.300 -0.018 0.000 1.557 142 R HN 1.181 nan 8.270 nan 0.000 0.551 143 A N 0.580 123.367 122.820 -0.055 0.000 2.366 143 A HA 0.493 4.814 4.320 0.002 0.000 0.249 143 A C 0.442 177.969 177.584 -0.095 0.000 1.084 143 A CA 0.000 51.989 52.037 -0.080 0.000 0.794 143 A CB 0.884 19.831 19.000 -0.089 0.000 1.034 143 A HN 0.032 nan 8.150 nan 0.000 0.491 144 V N 2.884 122.730 119.914 -0.113 0.000 2.483 144 V HA 0.322 4.443 4.120 0.002 0.000 0.297 144 V C -0.804 175.201 176.094 -0.148 0.000 1.027 144 V CA -0.457 61.742 62.300 -0.170 0.000 0.855 144 V CB 1.444 33.194 31.823 -0.121 0.000 0.995 144 V HN 0.651 nan 8.190 nan 0.000 0.424 145 I N 4.197 124.645 120.570 -0.203 0.000 2.355 145 I HA 0.417 4.589 4.170 0.002 0.000 0.288 145 I C 0.280 176.341 176.117 -0.094 0.000 0.999 145 I CA -0.498 60.730 61.300 -0.120 0.000 1.163 145 I CB 1.105 39.051 38.000 -0.089 0.000 1.316 145 I HN 0.615 nan 8.210 nan 0.000 0.454 146 N N 7.136 125.833 118.700 -0.005 0.000 2.445 146 N HA 0.357 5.098 4.740 0.002 0.000 0.264 146 N C -2.512 173.039 175.510 0.069 0.000 1.227 146 N CA -1.096 52.002 53.050 0.081 0.000 0.963 146 N CB 0.528 39.065 38.487 0.083 0.000 1.188 146 N HN 0.315 nan 8.380 nan 0.000 0.491 147 P HA 0.061 nan 4.420 nan 0.000 0.266 147 P C 0.506 177.833 177.300 0.044 0.000 1.195 147 P CA 0.666 63.797 63.100 0.053 0.000 0.768 147 P CB 0.528 32.238 31.700 0.016 0.000 0.838 148 G N 0.718 109.542 108.800 0.041 0.000 2.179 148 G HA2 -0.212 3.750 3.960 0.002 0.000 0.260 148 G HA3 -0.212 3.750 3.960 0.002 0.000 0.260 148 G C 0.100 175.020 174.900 0.033 0.000 0.977 148 G CA -0.171 44.955 45.100 0.044 0.000 0.641 148 G HN 0.534 nan 8.290 nan 0.000 0.533 149 V N 1.451 121.380 119.914 0.025 0.000 2.546 149 V HA 0.595 4.716 4.120 0.002 0.000 0.284 149 V C 0.690 176.790 176.094 0.010 0.000 1.050 149 V CA 0.479 62.789 62.300 0.017 0.000 0.981 149 V CB 1.617 33.445 31.823 0.009 0.000 0.990 149 V HN 0.296 nan 8.190 nan 0.000 0.474 150 T N 6.361 120.922 114.554 0.012 0.000 2.807 150 T HA 0.634 4.985 4.350 0.002 0.000 0.279 150 T C -0.366 174.339 174.700 0.010 0.000 0.993 150 T CA -0.183 61.922 62.100 0.007 0.000 0.970 150 T CB 1.032 69.906 68.868 0.011 0.000 0.950 150 T HN 0.375 nan 8.240 nan 0.000 0.441 151 I N 2.581 123.155 120.570 0.006 0.000 2.382 151 I HA 0.436 4.608 4.170 0.002 0.000 0.286 151 I C 1.135 177.265 176.117 0.021 0.000 1.002 151 I CA -0.797 60.510 61.300 0.012 0.000 1.135 151 I CB 1.466 39.472 38.000 0.010 0.000 1.288 151 I HN 0.708 nan 8.210 nan 0.000 0.448 152 G N 4.200 113.023 108.800 0.038 0.000 2.667 152 G HA2 0.090 4.051 3.960 0.002 0.000 0.250 152 G HA3 0.090 4.051 3.960 0.002 0.000 0.250 152 G C -0.283 174.657 174.900 0.067 0.000 1.212 152 G CA -0.447 44.685 45.100 0.054 0.000 0.874 152 G HN 0.534 nan 8.290 nan 0.000 0.561 153 D N 0.400 120.850 120.400 0.083 0.000 2.472 153 D HA 0.038 4.679 4.640 0.002 0.000 0.237 153 D C 0.908 177.288 176.300 0.132 0.000 1.141 153 D CA 0.488 54.559 54.000 0.120 0.000 0.875 153 D CB 0.470 41.363 40.800 0.156 0.000 1.192 153 D HN 0.436 nan 8.370 nan 0.000 0.450 154 N N -1.175 117.617 118.700 0.153 0.000 2.909 154 N HA -0.180 4.562 4.740 0.002 0.000 0.242 154 N C -0.245 175.349 175.510 0.141 0.000 0.975 154 N CA 1.068 54.210 53.050 0.154 0.000 0.921 154 N CB -1.382 37.189 38.487 0.140 0.000 1.112 154 N HN 0.518 nan 8.380 nan 0.000 0.581 155 A N 0.372 123.263 122.820 0.117 0.000 2.332 155 A HA 0.616 4.938 4.320 0.002 0.000 0.258 155 A C 0.486 178.122 177.584 0.085 0.000 1.087 155 A CA -0.069 52.011 52.037 0.071 0.000 0.802 155 A CB 0.993 20.013 19.000 0.034 0.000 1.042 155 A HN 0.048 nan 8.150 nan 0.000 0.489 156 V N 2.741 122.667 119.914 0.021 0.000 2.487 156 V HA 0.320 4.442 4.120 0.002 0.000 0.298 156 V C -0.790 175.213 176.094 -0.151 0.000 1.028 156 V CA -0.526 61.761 62.300 -0.022 0.000 0.860 156 V CB 1.526 33.356 31.823 0.012 0.000 0.991 156 V HN 0.655 nan 8.190 nan 0.000 0.427 157 I N 4.061 124.495 120.570 -0.227 0.000 2.312 157 I HA 0.518 4.689 4.170 0.002 0.000 0.290 157 I C 0.841 176.734 176.117 -0.373 0.000 1.008 157 I CA -0.585 60.572 61.300 -0.237 0.000 1.226 157 I CB 1.047 38.948 38.000 -0.165 0.000 1.371 157 I HN 0.720 nan 8.210 nan 0.000 0.468 158 A N 5.359 127.994 122.820 -0.308 0.000 2.507 158 A HA 0.280 4.601 4.320 0.002 0.000 0.235 158 A C 0.915 178.337 177.584 -0.271 0.000 1.070 158 A CA -0.106 51.740 52.037 -0.318 0.000 0.768 158 A CB -0.058 18.822 19.000 -0.202 0.000 1.011 158 A HN 0.869 nan 8.150 nan 0.000 0.502 159 S N 1.013 116.563 115.700 -0.250 0.000 2.563 159 S HA 0.392 4.863 4.470 0.002 0.000 0.284 159 S C 1.341 175.879 174.600 -0.104 0.000 1.331 159 S CA 0.197 58.309 58.200 -0.147 0.000 1.047 159 S CB 0.357 63.510 63.200 -0.079 0.000 0.859 159 S HN 2.557 nan 8.310 nan 0.000 0.514 160 G N 0.992 109.745 108.800 -0.078 0.000 2.205 160 G HA2 -0.132 3.829 3.960 0.002 0.000 0.269 160 G HA3 -0.132 3.829 3.960 0.002 0.000 0.269 160 G C 0.378 175.234 174.900 -0.074 0.000 0.977 160 G CA 0.280 45.339 45.100 -0.067 0.000 0.652 160 G HN 1.751 nan 8.290 nan 0.000 0.539 161 A N -0.428 122.337 122.820 -0.093 0.000 2.477 161 A HA 0.578 4.900 4.320 0.002 0.000 0.246 161 A C 0.470 178.010 177.584 -0.073 0.000 1.078 161 A CA 0.471 52.456 52.037 -0.087 0.000 0.770 161 A CB 0.895 19.830 19.000 -0.108 0.000 1.011 161 A HN 1.103 nan 8.150 nan 0.000 0.494 162 V N 4.517 124.397 119.914 -0.056 0.000 2.294 162 V HA 0.220 4.341 4.120 0.002 0.000 0.272 162 V C -0.154 175.919 176.094 -0.035 0.000 1.027 162 V CA -0.394 61.881 62.300 -0.042 0.000 0.823 162 V CB 0.983 32.792 31.823 -0.023 0.000 1.030 162 V HN 0.582 nan 8.190 nan 0.000 0.457 163 V N 5.058 124.948 119.914 -0.040 0.000 2.348 163 V HA 0.256 4.377 4.120 0.002 0.000 0.270 163 V C 1.243 177.330 176.094 -0.011 0.000 1.037 163 V CA 0.354 62.634 62.300 -0.033 0.000 0.872 163 V CB 1.151 32.947 31.823 -0.045 0.000 1.002 163 V HN 0.998 nan 8.190 nan 0.000 0.464 164 T N 0.969 115.522 114.554 -0.002 0.000 2.985 164 T HA 0.260 4.612 4.350 0.002 0.000 0.254 164 T C 0.370 175.080 174.700 0.017 0.000 1.021 164 T CA -0.152 61.957 62.100 0.015 0.000 0.957 164 T CB 0.150 69.028 68.868 0.017 0.000 1.047 164 T HN 0.670 nan 8.240 nan 0.000 0.511 165 K N 0.100 120.505 120.400 0.009 0.000 2.495 165 K HA 0.565 4.887 4.320 0.002 0.000 0.268 165 K C -1.849 174.757 176.600 0.010 0.000 1.008 165 K CA -0.951 55.345 56.287 0.015 0.000 0.882 165 K CB 0.915 33.426 32.500 0.018 0.000 1.443 165 K HN -0.244 nan 8.250 nan 0.000 0.447 166 D N 0.830 121.242 120.400 0.019 0.000 2.449 166 D HA 0.142 4.784 4.640 0.002 0.000 0.236 166 D C -0.558 175.751 176.300 0.015 0.000 1.149 166 D CA -0.025 53.986 54.000 0.020 0.000 0.878 166 D CB 1.030 41.849 40.800 0.031 0.000 1.198 166 D HN 0.270 nan 8.370 nan 0.000 0.446 167 V N 4.001 123.921 119.914 0.010 0.000 2.384 167 V HA 0.286 4.408 4.120 0.002 0.000 0.287 167 V C -2.073 174.038 176.094 0.029 0.000 1.020 167 V CA -1.656 60.641 62.300 -0.005 0.000 0.850 167 V CB 1.708 33.513 31.823 -0.030 0.000 0.987 167 V HN 0.434 nan 8.190 nan 0.000 0.436 168 P HA 0.200 nan 4.420 nan 0.000 0.270 168 P C -0.218 177.165 177.300 0.138 0.000 1.223 168 P CA -0.084 63.105 63.100 0.147 0.000 0.785 168 P CB 0.501 32.399 31.700 0.330 0.000 0.923 169 A N 2.505 125.420 122.820 0.158 0.000 2.531 169 A HA 0.077 4.398 4.320 0.002 0.000 0.236 169 A C 0.873 178.585 177.584 0.214 0.000 1.062 169 A CA 0.157 52.285 52.037 0.151 0.000 0.760 169 A CB -0.901 18.177 19.000 0.131 0.000 0.995 169 A HN 0.753 nan 8.150 nan 0.000 0.501 170 N N -1.831 116.971 118.700 0.170 0.000 2.782 170 N HA -0.184 4.558 4.740 0.002 0.000 0.251 170 N C 0.003 175.628 175.510 0.191 0.000 1.101 170 N CA 1.245 54.414 53.050 0.199 0.000 0.764 170 N CB -1.715 36.917 38.487 0.241 0.000 1.122 170 N HN 1.254 nan 8.380 nan 0.000 0.561 171 A N -0.098 122.731 122.820 0.015 0.000 2.312 171 A HA 0.722 5.044 4.320 0.002 0.000 0.328 171 A C 0.309 177.758 177.584 -0.224 0.000 1.158 171 A CA -0.435 51.406 52.037 -0.328 0.000 0.821 171 A CB 1.582 20.226 19.000 -0.592 0.000 1.170 171 A HN 0.003 nan 8.150 nan 0.000 0.490 172 V N 2.438 122.175 119.914 -0.296 0.000 2.398 172 V HA 0.532 4.654 4.120 0.002 0.000 0.286 172 V C 0.070 176.013 176.094 -0.252 0.000 1.026 172 V CA -0.374 61.802 62.300 -0.207 0.000 0.868 172 V CB 1.008 32.743 31.823 -0.146 0.000 0.982 172 V HN 0.957 nan 8.190 nan 0.000 0.443 173 V N 2.037 121.830 119.914 -0.202 0.000 2.864 173 V HA 1.132 5.253 4.120 0.002 0.000 0.314 173 V C 0.079 176.082 176.094 -0.152 0.000 1.073 173 V CA -0.278 61.914 62.300 -0.179 0.000 0.956 173 V CB 1.657 33.389 31.823 -0.152 0.000 1.023 173 V HN 1.066 nan 8.190 nan 0.000 0.435 174 G N -0.041 108.683 108.800 -0.126 0.000 2.673 174 G HA2 0.878 4.840 3.960 0.002 0.000 0.292 174 G HA3 0.878 4.840 3.960 0.002 0.000 0.292 174 G C -0.221 174.630 174.900 -0.082 0.000 1.450 174 G CA 0.186 45.221 45.100 -0.109 0.000 0.837 174 G HN 2.321 nan 8.290 nan 0.000 0.505 175 G N -0.035 108.723 108.800 -0.070 0.000 2.566 175 G HA2 0.345 4.307 3.960 0.002 0.000 0.599 175 G HA3 0.345 4.307 3.960 0.002 0.000 0.599 175 G C -1.042 173.831 174.900 -0.045 0.000 1.292 175 G CA -0.023 45.047 45.100 -0.051 0.000 0.922 175 G HN 1.727 nan 8.290 nan 0.000 0.514 176 N N 1.159 119.840 118.700 -0.032 0.000 2.621 176 N HA 0.515 5.256 4.740 0.002 0.000 0.271 176 N C -2.119 173.382 175.510 -0.016 0.000 1.181 176 N CA -0.967 52.068 53.050 -0.024 0.000 0.805 176 N CB 1.261 39.734 38.487 -0.023 0.000 1.351 176 N HN 0.699 nan 8.380 nan 0.000 0.539 177 P HA 0.321 nan 4.420 nan 0.000 0.271 177 P C -0.381 176.903 177.300 -0.026 0.000 1.216 177 P CA -0.489 62.602 63.100 -0.015 0.000 0.776 177 P CB 0.707 32.404 31.700 -0.006 0.000 0.881 178 A N 3.239 126.038 122.820 -0.035 0.000 2.531 178 A HA 0.195 4.516 4.320 0.002 0.000 0.236 178 A C 0.336 177.889 177.584 -0.051 0.000 1.062 178 A CA 0.330 52.335 52.037 -0.052 0.000 0.760 178 A CB -0.177 18.784 19.000 -0.065 0.000 0.995 178 A HN 0.601 nan 8.150 nan 0.000 0.501 179 K N 1.082 121.443 120.400 -0.065 0.000 2.443 179 K HA 0.509 4.830 4.320 0.002 0.000 0.251 179 K C -1.104 175.425 176.600 -0.117 0.000 0.972 179 K CA -0.900 55.346 56.287 -0.068 0.000 0.833 179 K CB 2.293 34.766 32.500 -0.044 0.000 1.317 179 K HN 0.435 nan 8.250 nan 0.000 0.441 180 V N 4.254 124.076 119.914 -0.153 0.000 2.529 180 V HA -0.018 4.103 4.120 0.002 0.000 0.292 180 V C 1.300 177.256 176.094 -0.231 0.000 1.028 180 V CA 0.496 62.623 62.300 -0.289 0.000 1.074 180 V CB 0.072 31.599 31.823 -0.494 0.000 0.958 180 V HN 0.731 nan 8.190 nan 0.000 0.481 181 I N 2.172 122.597 120.570 -0.241 0.000 4.035 181 I HA 0.411 4.583 4.170 0.002 0.000 0.321 181 I C 0.554 176.580 176.117 -0.153 0.000 1.289 181 I CA 0.022 61.230 61.300 -0.152 0.000 1.236 181 I CB 0.240 38.172 38.000 -0.113 0.000 1.076 181 I HN 0.693 nan 8.210 nan 0.000 0.418 182 K N -0.353 119.881 120.400 -0.276 0.000 2.685 182 K HA 0.386 4.708 4.320 0.002 0.000 0.290 182 K C -2.363 174.025 176.600 -0.354 0.000 1.018 182 K CA -0.706 55.461 56.287 -0.199 0.000 0.860 182 K CB 0.205 32.673 32.500 -0.053 0.000 1.498 182 K HN 0.107 nan 8.250 nan 0.000 0.390 183 W N 2.014 123.326 121.300 0.020 0.000 2.606 183 W HA 0.602 5.263 4.660 0.001 0.000 0.332 183 W C -0.406 176.130 176.519 0.029 0.000 1.052 183 W CA -0.775 56.584 57.345 0.024 0.000 1.223 183 W CB 1.388 30.860 29.460 0.021 0.000 1.383 183 W HN 0.349 nan 8.180 nan 0.000 0.524 184 L N 0.000 121.391 121.223 0.279 0.000 2.949 184 L HA 0.000 4.341 4.340 0.002 0.000 0.249 184 L CA 0.000 54.947 54.840 0.178 0.000 0.813 184 L CB 0.000 42.143 42.059 0.140 0.000 0.961 184 L HN 0.000 nan 8.230 nan 0.000 0.502