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 1pu0_1_C DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGCTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLACGVIG DATA SEQUENCE IAQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.624 177.584 0.066 0.000 1.274 1 A CA 0.000 52.074 52.037 0.061 0.000 0.836 1 A CB 0.000 19.045 19.000 0.074 0.000 0.831 2 T N 3.030 117.624 114.554 0.067 0.000 2.901 2 T HA 0.437 4.787 4.350 -0.000 0.000 0.301 2 T C 0.037 174.791 174.700 0.090 0.000 1.012 2 T CA 0.251 62.388 62.100 0.062 0.000 1.135 2 T CB 0.299 69.195 68.868 0.047 0.000 0.936 2 T HN 0.556 nan 8.240 nan 0.000 0.539 3 K N 1.170 121.618 120.400 0.080 0.000 2.375 3 K HA 0.783 5.103 4.320 -0.000 0.000 0.249 3 K C -0.688 175.949 176.600 0.063 0.000 0.942 3 K CA -0.930 55.421 56.287 0.106 0.000 0.806 3 K CB 2.443 35.013 32.500 0.115 0.000 1.227 3 K HN 0.641 nan 8.250 nan 0.000 0.430 4 A N 1.218 124.090 122.820 0.086 0.000 2.485 4 A HA 0.859 5.179 4.320 -0.000 0.000 0.292 4 A C -1.521 176.143 177.584 0.134 0.000 1.147 4 A CA -0.768 51.285 52.037 0.026 0.000 0.750 4 A CB 2.013 20.906 19.000 -0.179 0.000 1.331 4 A HN 0.418 nan 8.150 nan 0.000 0.419 5 V N -1.006 118.959 119.914 0.085 0.000 3.087 5 V HA 0.687 4.807 4.120 -0.000 0.000 0.306 5 V C -1.522 174.633 176.094 0.101 0.000 1.187 5 V CA -0.241 62.120 62.300 0.101 0.000 0.999 5 V CB 1.819 33.650 31.823 0.013 0.000 1.049 5 V HN 1.748 nan 8.190 nan 0.000 0.431 6 C N 4.950 124.315 119.300 0.108 0.000 2.701 6 C HA 0.765 5.225 4.460 -0.000 0.000 0.336 6 C C -1.065 173.942 174.990 0.029 0.000 1.123 6 C CA -0.302 58.765 59.018 0.083 0.000 1.326 6 C CB 0.929 28.773 27.740 0.172 0.000 1.833 6 C HN 0.833 nan 8.230 nan 0.000 0.473 7 V N 7.380 127.299 119.914 0.008 0.000 2.328 7 V HA 0.366 4.486 4.120 -0.000 0.000 0.278 7 V C 0.034 176.124 176.094 -0.007 0.000 1.021 7 V CA -0.184 62.113 62.300 -0.005 0.000 0.838 7 V CB 1.056 32.872 31.823 -0.011 0.000 0.999 7 V HN 0.743 nan 8.190 nan 0.000 0.447 8 L N 6.253 127.474 121.223 -0.004 0.000 2.290 8 L HA 0.539 4.879 4.340 -0.000 0.000 0.284 8 L C 0.201 177.058 176.870 -0.022 0.000 1.078 8 L CA 0.071 54.905 54.840 -0.010 0.000 0.815 8 L CB 0.514 42.577 42.059 0.007 0.000 1.162 8 L HN 0.560 nan 8.230 nan 0.000 0.435 9 K N 1.887 122.269 120.400 -0.030 0.000 2.508 9 K HA 0.834 5.154 4.320 -0.000 0.000 0.260 9 K C -0.335 176.242 176.600 -0.039 0.000 0.949 9 K CA -0.816 55.452 56.287 -0.031 0.000 0.834 9 K CB 2.607 35.091 32.500 -0.026 0.000 1.365 9 K HN 0.681 nan 8.250 nan 0.000 0.437 10 G N -0.156 108.622 108.800 -0.037 0.000 2.815 10 G HA2 0.153 4.113 3.960 -0.000 0.000 0.305 10 G HA3 0.153 4.113 3.960 -0.000 0.000 0.305 10 G C -0.668 174.215 174.900 -0.029 0.000 1.277 10 G CA -0.439 44.638 45.100 -0.038 0.000 0.795 10 G HN 0.502 nan 8.290 nan 0.000 0.528 11 D N -0.226 120.159 120.400 -0.025 0.000 2.347 11 D HA 0.129 4.769 4.640 -0.000 0.000 0.215 11 D C 1.453 177.744 176.300 -0.016 0.000 0.976 11 D CA 1.045 55.034 54.000 -0.018 0.000 0.884 11 D CB 0.519 41.311 40.800 -0.014 0.000 0.915 11 D HN 0.406 nan 8.370 nan 0.000 0.526 12 G N 0.872 109.660 108.800 -0.019 0.000 2.857 12 G HA2 0.319 4.279 3.960 -0.000 0.000 0.217 12 G HA3 0.319 4.279 3.960 -0.000 0.000 0.217 12 G C -1.718 173.169 174.900 -0.020 0.000 1.357 12 G CA -0.540 44.550 45.100 -0.017 0.000 1.033 12 G HN -0.106 nan 8.290 nan 0.000 0.571 13 P HA 0.132 nan 4.420 nan 0.000 0.245 13 P C 0.252 177.532 177.300 -0.034 0.000 1.206 13 P CA -0.051 63.035 63.100 -0.023 0.000 0.781 13 P CB 0.196 31.885 31.700 -0.019 0.000 0.994 14 V N 2.079 121.967 119.914 -0.044 0.000 2.446 14 V HA 0.027 4.147 4.120 -0.000 0.000 0.276 14 V C 0.423 176.488 176.094 -0.047 0.000 1.030 14 V CA 0.568 62.832 62.300 -0.060 0.000 1.033 14 V CB -0.498 31.276 31.823 -0.080 0.000 0.993 14 V HN 0.207 nan 8.190 nan 0.000 0.477 15 Q N 3.367 123.141 119.800 -0.043 0.000 2.389 15 Q HA 0.846 5.185 4.340 -0.000 0.000 0.277 15 Q C -0.101 175.880 176.000 -0.032 0.000 1.082 15 Q CA -0.744 55.039 55.803 -0.033 0.000 0.810 15 Q CB 2.912 31.634 28.738 -0.027 0.000 1.374 15 Q HN 0.852 nan 8.270 nan 0.000 0.422 16 G N 0.653 109.439 108.800 -0.024 0.000 2.451 16 G HA2 0.588 4.548 3.960 -0.000 0.000 0.292 16 G HA3 0.588 4.548 3.960 -0.000 0.000 0.292 16 G C -1.840 173.046 174.900 -0.023 0.000 1.427 16 G CA -0.686 44.399 45.100 -0.025 0.000 0.792 16 G HN 0.447 nan 8.290 nan 0.000 0.498 17 I N 0.999 121.545 120.570 -0.039 0.000 2.447 17 I HA 0.418 4.588 4.170 -0.000 0.000 0.287 17 I C -0.826 175.223 176.117 -0.113 0.000 1.023 17 I CA -0.774 60.491 61.300 -0.058 0.000 1.083 17 I CB 1.924 39.889 38.000 -0.059 0.000 1.245 17 I HN 0.157 nan 8.210 nan 0.000 0.434 18 I N 5.693 126.189 120.570 -0.123 0.000 2.406 18 I HA 0.367 4.537 4.170 -0.000 0.000 0.290 18 I C -0.338 175.530 176.117 -0.416 0.000 0.999 18 I CA -0.618 60.525 61.300 -0.262 0.000 1.124 18 I CB 1.534 39.448 38.000 -0.143 0.000 1.289 18 I HN 0.531 nan 8.210 nan 0.000 0.441 19 N N 6.250 124.478 118.700 -0.786 0.000 2.487 19 N HA 0.597 5.337 4.740 -0.000 0.000 0.292 19 N C -1.141 173.766 175.510 -1.004 0.000 1.108 19 N CA -0.174 52.291 53.050 -0.975 0.000 0.956 19 N CB 2.033 39.431 38.487 -1.815 0.000 1.176 19 N HN 0.283 nan 8.380 nan 0.000 0.484 20 F N -0.140 119.565 119.950 -0.407 0.000 2.565 20 F HA 0.385 4.912 4.527 -0.000 0.000 0.313 20 F C 0.372 176.219 175.800 0.079 0.000 1.091 20 F CA -0.754 57.193 58.000 -0.089 0.000 0.915 20 F CB 2.487 41.469 39.000 -0.029 0.000 1.208 20 F HN 0.175 nan 8.300 nan 0.000 0.453 21 E N 2.509 122.972 120.200 0.438 0.000 2.287 21 E HA 0.182 4.531 4.350 -0.000 0.000 0.274 21 E C -1.851 174.906 176.600 0.261 0.000 0.896 21 E CA -0.586 56.042 56.400 0.381 0.000 0.788 21 E CB 2.350 32.376 29.700 0.543 0.000 1.244 21 E HN 0.765 nan 8.360 nan 0.000 0.408 22 Q N 4.775 124.683 119.800 0.181 0.000 2.337 22 Q HA 0.210 4.550 4.340 -0.000 0.000 0.264 22 Q C 0.293 176.350 176.000 0.096 0.000 1.007 22 Q CA -0.233 55.648 55.803 0.132 0.000 0.727 22 Q CB 1.403 30.212 28.738 0.117 0.000 1.256 22 Q HN 0.551 nan 8.270 nan 0.000 0.467 23 K N 2.231 122.679 120.400 0.081 0.000 2.057 23 K HA -0.045 4.275 4.320 -0.000 0.000 0.207 23 K C -0.225 176.405 176.600 0.049 0.000 1.049 23 K CA 1.218 57.540 56.287 0.059 0.000 0.931 23 K CB 0.512 33.038 32.500 0.045 0.000 0.714 23 K HN 0.516 nan 8.250 nan 0.000 0.440 24 E N -0.355 119.875 120.200 0.049 0.000 2.266 24 E HA 0.031 4.381 4.350 -0.000 0.000 0.268 24 E C 0.218 176.845 176.600 0.044 0.000 0.879 24 E CA -0.121 56.303 56.400 0.041 0.000 0.762 24 E CB 1.934 31.655 29.700 0.034 0.000 1.199 24 E HN 0.160 nan 8.360 nan 0.000 0.422 25 S N 1.752 117.474 115.700 0.037 0.000 2.447 25 S HA -0.144 4.326 4.470 -0.000 0.000 0.233 25 S C 0.859 175.483 174.600 0.039 0.000 1.006 25 S CA 1.198 59.420 58.200 0.037 0.000 0.957 25 S CB -0.155 63.062 63.200 0.028 0.000 0.773 25 S HN 0.530 nan 8.310 nan 0.000 0.507 26 N N 0.962 119.684 118.700 0.036 0.000 2.234 26 N HA 0.277 5.017 4.740 -0.000 0.000 0.227 26 N C 0.436 175.970 175.510 0.040 0.000 1.151 26 N CA 0.140 53.212 53.050 0.036 0.000 0.865 26 N CB -0.008 38.497 38.487 0.029 0.000 1.066 26 N HN 0.392 nan 8.380 nan 0.000 0.515 27 G N 0.892 109.719 108.800 0.045 0.000 2.557 27 G HA2 0.581 4.540 3.960 -0.000 0.000 0.302 27 G HA3 0.581 4.540 3.960 -0.000 0.000 0.302 27 G C -2.778 172.158 174.900 0.062 0.000 1.311 27 G CA -1.272 43.857 45.100 0.048 0.000 1.030 27 G HN 0.083 nan 8.290 nan 0.000 0.509 28 P HA 0.395 nan 4.420 nan 0.000 0.278 28 P C -0.752 176.612 177.300 0.107 0.000 1.258 28 P CA -0.499 62.650 63.100 0.081 0.000 0.811 28 P CB 1.753 33.495 31.700 0.070 0.000 1.063 29 V N 2.166 122.163 119.914 0.138 0.000 2.370 29 V HA 0.234 4.354 4.120 -0.000 0.000 0.279 29 V C 0.435 176.656 176.094 0.212 0.000 1.029 29 V CA -0.538 61.877 62.300 0.192 0.000 0.870 29 V CB 0.720 32.683 31.823 0.234 0.000 0.984 29 V HN 0.432 nan 8.190 nan 0.000 0.451 30 K N 3.658 124.206 120.400 0.246 0.000 2.297 30 K HA 0.484 4.804 4.320 -0.000 0.000 0.286 30 K C -0.695 176.139 176.600 0.389 0.000 1.053 30 K CA -0.093 56.364 56.287 0.284 0.000 0.940 30 K CB 1.244 33.880 32.500 0.227 0.000 1.019 30 K HN 0.487 nan 8.250 nan 0.000 0.475 31 V N 4.508 124.576 119.914 0.256 0.000 2.334 31 V HA 0.535 4.655 4.120 -0.000 0.000 0.281 31 V C -1.015 175.166 176.094 0.146 0.000 1.016 31 V CA -0.827 61.482 62.300 0.015 0.000 0.832 31 V CB -0.243 31.543 31.823 -0.062 0.000 0.999 31 V HN 0.879 nan 8.190 nan 0.000 0.439 32 W N 3.640 124.839 121.300 -0.167 0.000 3.107 32 W HA 0.961 5.621 4.660 -0.000 0.000 0.331 32 W C -0.065 176.389 176.519 -0.108 0.000 1.204 32 W CA -0.210 57.071 57.345 -0.108 0.000 1.184 32 W CB 1.619 31.040 29.460 -0.066 0.000 1.421 32 W HN 0.926 nan 8.180 nan 0.000 0.544 33 G N 0.815 109.601 108.800 -0.023 0.000 2.345 33 G HA2 0.489 4.448 3.960 -0.000 0.000 0.285 33 G HA3 0.489 4.448 3.960 -0.000 0.000 0.285 33 G C -1.473 173.402 174.900 -0.042 0.000 1.297 33 G CA -0.444 44.589 45.100 -0.112 0.000 0.875 33 G HN 1.134 nan 8.290 nan 0.000 0.506 34 S N -0.886 114.781 115.700 -0.055 0.000 2.548 34 S HA 0.821 5.291 4.470 -0.000 0.000 0.286 34 S C -0.746 173.819 174.600 -0.059 0.000 1.098 34 S CA -0.737 57.433 58.200 -0.049 0.000 0.930 34 S CB 2.025 65.211 63.200 -0.023 0.000 1.070 34 S HN 0.773 nan 8.310 nan 0.000 0.480 35 I N 2.074 122.601 120.570 -0.071 0.000 2.509 35 I HA 0.489 4.659 4.170 -0.000 0.000 0.293 35 I C -0.162 175.916 176.117 -0.065 0.000 1.020 35 I CA -0.778 60.480 61.300 -0.068 0.000 1.088 35 I CB 1.988 39.934 38.000 -0.090 0.000 1.267 35 I HN 0.718 nan 8.210 nan 0.000 0.430 36 K N 3.007 123.374 120.400 -0.055 0.000 2.306 36 K HA 0.786 5.106 4.320 -0.000 0.000 0.236 36 K C 0.527 177.092 176.600 -0.059 0.000 1.013 36 K CA -0.411 55.847 56.287 -0.049 0.000 0.857 36 K CB 1.884 34.365 32.500 -0.032 0.000 1.214 36 K HN 0.769 nan 8.250 nan 0.000 0.449 37 G N 0.325 109.097 108.800 -0.047 0.000 2.136 37 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.242 37 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.242 37 G C -0.351 174.512 174.900 -0.062 0.000 0.989 37 G CA 0.314 45.388 45.100 -0.044 0.000 0.682 37 G HN 0.366 nan 8.290 nan 0.000 0.522 38 L N 0.874 122.045 121.223 -0.086 0.000 2.387 38 L HA 0.661 5.001 4.340 -0.000 0.000 0.266 38 L C 1.408 178.292 176.870 0.024 0.000 1.059 38 L CA -0.375 54.382 54.840 -0.139 0.000 0.801 38 L CB 1.187 43.011 42.059 -0.391 0.000 1.223 38 L HN 0.303 nan 8.230 nan 0.000 0.456 39 T N -1.713 112.923 114.554 0.136 0.000 2.870 39 T HA 0.119 4.469 4.350 -0.000 0.000 0.300 39 T C 0.053 174.893 174.700 0.233 0.000 0.989 39 T CA -0.783 61.422 62.100 0.176 0.000 1.139 39 T CB 0.562 69.534 68.868 0.172 0.000 0.920 39 T HN 0.692 nan 8.240 nan 0.000 0.537 40 E N 2.431 122.699 120.200 0.114 0.000 2.481 40 E HA 0.350 4.700 4.350 -0.000 0.000 0.263 40 E C 0.717 177.348 176.600 0.052 0.000 0.992 40 E CA 0.180 56.629 56.400 0.082 0.000 0.938 40 E CB -0.467 29.257 29.700 0.039 0.000 0.933 40 E HN 1.258 nan 8.360 nan 0.000 0.453 41 G N 2.044 110.862 108.800 0.030 0.000 2.409 41 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.421 41 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.421 41 G C -0.907 173.930 174.900 -0.106 0.000 1.259 41 G CA -0.418 44.650 45.100 -0.053 0.000 1.011 41 G HN 0.578 nan 8.290 nan 0.000 0.497 42 L N 1.314 122.403 121.223 -0.224 0.000 2.325 42 L HA 0.646 4.986 4.340 -0.000 0.000 0.279 42 L C -0.036 176.585 176.870 -0.415 0.000 1.054 42 L CA -0.837 53.888 54.840 -0.193 0.000 0.804 42 L CB 1.478 43.479 42.059 -0.096 0.000 1.200 42 L HN 0.627 nan 8.230 nan 0.000 0.436 43 H N 1.321 120.402 119.070 0.018 0.000 2.856 43 H HA 0.203 4.759 4.556 -0.000 0.000 0.355 43 H C -0.067 175.305 175.328 0.073 0.000 1.079 43 H CA -0.747 55.336 56.048 0.058 0.000 1.240 43 H CB 2.070 31.866 29.762 0.058 0.000 1.701 43 H HN 0.784 nan 8.280 nan 0.000 0.527 44 G N 1.432 110.357 108.800 0.208 0.000 2.391 44 G HA2 0.166 4.126 3.960 -0.000 0.000 0.234 44 G HA3 0.166 4.126 3.960 -0.000 0.000 0.234 44 G C -0.951 173.987 174.900 0.063 0.000 1.284 44 G CA 0.305 45.451 45.100 0.076 0.000 0.873 44 G HN 0.388 nan 8.290 nan 0.000 0.549 45 F N 2.658 122.310 119.950 -0.496 0.000 2.831 45 F HA 0.458 4.984 4.527 -0.000 0.000 0.346 45 F C -0.533 175.045 175.800 -0.371 0.000 1.224 45 F CA -0.934 56.890 58.000 -0.292 0.000 1.048 45 F CB 1.073 40.023 39.000 -0.085 0.000 1.339 45 F HN 0.667 nan 8.300 nan 0.000 0.514 46 H N 2.422 121.478 119.070 -0.023 0.000 2.946 46 H HA 0.692 5.248 4.556 -0.000 0.000 0.365 46 H C -1.251 174.019 175.328 -0.097 0.000 1.197 46 H CA -1.415 54.580 56.048 -0.088 0.000 1.131 46 H CB 1.880 31.479 29.762 -0.271 0.000 1.849 46 H HN 0.191 nan 8.280 nan 0.000 0.555 47 V N 2.548 122.513 119.914 0.086 0.000 2.432 47 V HA 0.119 4.239 4.120 -0.000 0.000 0.271 47 V C 0.188 176.349 176.094 0.111 0.000 1.046 47 V CA -0.291 62.060 62.300 0.085 0.000 0.945 47 V CB -0.016 31.853 31.823 0.077 0.000 0.992 47 V HN 0.698 nan 8.190 nan 0.000 0.471 48 H N 2.616 121.660 119.070 -0.043 0.000 2.508 48 H HA 0.249 4.805 4.556 -0.000 0.000 0.344 48 H C 0.842 176.087 175.328 -0.139 0.000 1.192 48 H CA -0.507 55.512 56.048 -0.048 0.000 1.290 48 H CB 2.278 32.021 29.762 -0.033 0.000 1.571 48 H HN 0.724 nan 8.280 nan 0.000 0.555 49 E N 1.467 121.576 120.200 -0.151 0.000 2.051 49 E HA -0.106 4.244 4.350 -0.000 0.000 0.192 49 E C -0.436 175.861 176.600 -0.504 0.000 0.991 49 E CA 1.071 57.205 56.400 -0.443 0.000 0.799 49 E CB 0.253 29.437 29.700 -0.859 0.000 0.748 49 E HN 0.237 nan 8.360 nan 0.000 0.449 50 F N -0.717 119.240 119.950 0.012 0.000 2.450 50 F HA 0.431 4.958 4.527 -0.000 0.000 0.332 50 F C 0.964 176.737 175.800 -0.045 0.000 1.093 50 F CA -0.866 57.118 58.000 -0.026 0.000 1.003 50 F CB 1.678 40.676 39.000 -0.003 0.000 1.151 50 F HN -0.131 nan 8.300 nan 0.000 0.474 51 G N 1.036 109.912 108.800 0.126 0.000 3.741 51 G HA2 0.113 4.073 3.960 -0.000 0.000 0.263 51 G HA3 0.113 4.073 3.960 -0.000 0.000 0.263 51 G C -0.817 174.107 174.900 0.039 0.000 1.175 51 G CA -0.140 44.980 45.100 0.034 0.000 1.642 51 G HN 0.493 nan 8.290 nan 0.000 0.644 52 D N 0.295 120.737 120.400 0.069 0.000 2.441 52 D HA 0.105 4.745 4.640 -0.000 0.000 0.231 52 D C 0.157 176.468 176.300 0.017 0.000 1.073 52 D CA -0.543 53.476 54.000 0.032 0.000 0.850 52 D CB 0.605 41.420 40.800 0.026 0.000 1.062 52 D HN 0.232 nan 8.370 nan 0.000 0.524 53 N N 2.580 121.278 118.700 -0.004 0.000 2.273 53 N HA -0.051 4.689 4.740 -0.000 0.000 0.231 53 N C 1.030 176.531 175.510 -0.014 0.000 1.134 53 N CA 0.068 53.111 53.050 -0.013 0.000 0.856 53 N CB 0.535 39.010 38.487 -0.020 0.000 1.068 53 N HN 0.409 nan 8.380 nan 0.000 0.510 54 T N -2.643 111.903 114.554 -0.014 0.000 2.867 54 T HA 0.004 4.354 4.350 -0.000 0.000 0.268 54 T C 1.229 175.921 174.700 -0.014 0.000 1.057 54 T CA 0.858 62.948 62.100 -0.017 0.000 1.136 54 T CB -0.024 68.831 68.868 -0.022 0.000 0.874 54 T HN 0.165 nan 8.240 nan 0.000 0.466 55 A N 0.700 123.514 122.820 -0.010 0.000 2.911 55 A HA 0.738 5.058 4.320 -0.000 0.000 0.304 55 A C 1.227 178.805 177.584 -0.010 0.000 1.144 55 A CA -0.011 52.021 52.037 -0.008 0.000 0.988 55 A CB -0.905 18.093 19.000 -0.002 0.000 1.141 55 A HN 1.133 nan 8.150 nan 0.000 0.552 56 G N -0.756 108.034 108.800 -0.016 0.000 2.575 56 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.267 56 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.267 56 G C 0.980 175.859 174.900 -0.034 0.000 1.264 56 G CA 0.004 45.089 45.100 -0.025 0.000 0.935 56 G HN 0.901 nan 8.290 nan 0.000 0.568 57 C N 0.207 119.475 119.300 -0.054 0.000 2.456 57 C HA 0.132 4.592 4.460 -0.000 0.000 0.279 57 C C 3.061 178.012 174.990 -0.066 0.000 1.427 57 C CA 1.590 60.555 59.018 -0.088 0.000 1.778 57 C CB -1.672 25.982 27.740 -0.142 0.000 1.842 57 C HN 0.840 nan 8.230 nan 0.000 0.531 58 T N 1.772 116.310 114.554 -0.025 0.000 2.833 58 T HA -0.140 4.210 4.350 -0.000 0.000 0.269 58 T C 1.816 176.541 174.700 0.043 0.000 1.054 58 T CA 1.992 64.098 62.100 0.011 0.000 1.135 58 T CB -0.326 68.552 68.868 0.017 0.000 0.869 58 T HN 0.775 nan 8.240 nan 0.000 0.466 59 S N 1.091 116.813 115.700 0.037 0.000 2.631 59 S HA 0.413 4.882 4.470 -0.000 0.000 0.217 59 S C 2.010 176.696 174.600 0.143 0.000 0.958 59 S CA 0.244 58.488 58.200 0.073 0.000 0.920 59 S CB -0.201 63.017 63.200 0.030 0.000 0.776 59 S HN 0.471 nan 8.310 nan 0.000 0.517 60 A N 1.500 124.384 122.820 0.106 0.000 2.216 60 A HA 0.479 4.799 4.320 -0.000 0.000 0.214 60 A C 1.618 179.351 177.584 0.247 0.000 1.160 60 A CA 0.617 52.739 52.037 0.141 0.000 0.725 60 A CB -1.335 17.653 19.000 -0.020 0.000 0.784 60 A HN 1.324 nan 8.150 nan 0.000 0.472 61 G N -0.870 108.102 108.800 0.286 0.000 2.645 61 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.246 61 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.246 61 G C -2.496 172.553 174.900 0.248 0.000 1.322 61 G CA -0.152 45.110 45.100 0.272 0.000 0.898 61 G HN 0.474 nan 8.290 nan 0.000 0.573 62 P HA 0.311 nan 4.420 nan 0.000 0.293 62 P C -0.008 177.208 177.300 -0.141 0.000 1.304 62 P CA -0.589 62.532 63.100 0.036 0.000 0.767 62 P CB 0.236 31.886 31.700 -0.084 0.000 1.247 63 H N -1.130 117.609 119.070 -0.551 0.000 2.871 63 H HA 0.042 4.598 4.556 -0.000 0.000 0.355 63 H C 0.061 175.178 175.328 -0.352 0.000 1.092 63 H CA -0.420 55.270 56.048 -0.595 0.000 1.420 63 H CB 0.031 29.476 29.762 -0.529 0.000 1.400 63 H HN 0.358 nan 8.280 nan 0.000 0.604 64 F N 3.051 122.865 119.950 -0.227 0.000 2.571 64 F HA -0.064 4.463 4.527 -0.000 0.000 0.384 64 F C 0.377 176.067 175.800 -0.183 0.000 1.058 64 F CA -0.108 57.772 58.000 -0.200 0.000 1.200 64 F CB 0.215 39.140 39.000 -0.126 0.000 1.077 64 F HN 0.520 nan 8.300 nan 0.000 0.558 65 N N 7.974 126.355 118.700 -0.532 0.000 2.673 65 N HA 0.251 4.991 4.740 -0.000 0.000 0.265 65 N C -2.083 173.132 175.510 -0.493 0.000 1.709 65 N CA -1.447 51.305 53.050 -0.496 0.000 0.792 65 N CB 0.501 38.753 38.487 -0.392 0.000 1.286 65 N HN 0.240 nan 8.380 nan 0.000 0.506 66 P HA -0.056 nan 4.420 nan 0.000 0.220 66 P C 0.791 177.843 177.300 -0.415 0.000 1.148 66 P CA 0.778 63.516 63.100 -0.604 0.000 0.803 66 P CB 0.600 31.635 31.700 -1.108 0.000 0.782 67 L N -0.430 120.568 121.223 -0.374 0.000 2.653 67 L HA 0.152 4.492 4.340 -0.000 0.000 0.232 67 L C 0.350 177.145 176.870 -0.125 0.000 1.169 67 L CA -0.140 54.573 54.840 -0.211 0.000 0.951 67 L CB -0.740 41.209 42.059 -0.183 0.000 1.181 67 L HN -0.169 nan 8.230 nan 0.000 0.460 68 S N 0.305 115.932 115.700 -0.121 0.000 3.410 68 S HA -0.243 4.227 4.470 -0.000 0.000 0.369 68 S C 0.900 175.483 174.600 -0.028 0.000 0.961 68 S CA 0.691 58.851 58.200 -0.067 0.000 1.248 68 S CB -0.932 62.238 63.200 -0.050 0.000 0.914 68 S HN 0.496 nan 8.310 nan 0.000 0.497 69 R N 0.850 121.352 120.500 0.003 0.000 2.417 69 R HA 0.556 4.896 4.340 -0.000 0.000 0.189 69 R C 0.130 176.441 176.300 0.018 0.000 1.249 69 R CA -0.468 55.629 56.100 -0.005 0.000 1.171 69 R CB 0.352 30.626 30.300 -0.043 0.000 2.071 69 R HN 0.126 nan 8.270 nan 0.000 0.537 70 K N -0.029 120.309 120.400 -0.103 0.000 2.482 70 K HA 0.214 4.534 4.320 -0.000 0.000 0.257 70 K C -1.243 175.031 176.600 -0.542 0.000 0.969 70 K CA -0.880 55.292 56.287 -0.192 0.000 0.842 70 K CB 1.729 34.169 32.500 -0.101 0.000 1.359 70 K HN 0.444 nan 8.250 nan 0.000 0.441 71 H N -0.298 118.332 119.070 -0.732 0.000 2.871 71 H HA 0.368 4.923 4.556 -0.000 0.000 0.355 71 H C 0.056 175.184 175.328 -0.334 0.000 1.092 71 H CA 1.488 57.089 56.048 -0.744 0.000 1.420 71 H CB 0.662 30.171 29.762 -0.421 0.000 1.400 71 H HN 0.759 nan 8.280 nan 0.000 0.604 72 G N 1.571 109.817 108.800 -0.923 0.000 2.663 72 G HA2 0.488 4.448 3.960 -0.000 0.000 0.299 72 G HA3 0.488 4.448 3.960 -0.000 0.000 0.299 72 G C -0.442 174.178 174.900 -0.467 0.000 1.372 72 G CA -0.500 44.287 45.100 -0.521 0.000 0.781 72 G HN 0.888 nan 8.290 nan 0.000 0.491 73 G N -0.827 107.855 108.800 -0.196 0.000 2.528 73 G HA2 0.549 4.509 3.960 -0.000 0.000 0.289 73 G HA3 0.549 4.509 3.960 -0.000 0.000 0.289 73 G C -0.994 173.882 174.900 -0.040 0.000 1.192 73 G CA -0.863 44.193 45.100 -0.073 0.000 0.921 73 G HN 0.347 nan 8.290 nan 0.000 0.512 74 P HA -0.040 nan 4.420 nan 0.000 0.218 74 P C 0.967 178.277 177.300 0.018 0.000 1.149 74 P CA 1.054 64.177 63.100 0.038 0.000 0.817 74 P CB 0.285 32.030 31.700 0.074 0.000 0.785 75 K N 0.248 120.654 120.400 0.009 0.000 2.520 75 K HA 0.159 4.479 4.320 -0.000 0.000 0.205 75 K C -0.228 176.366 176.600 -0.012 0.000 1.035 75 K CA 0.051 56.341 56.287 0.005 0.000 1.188 75 K CB -0.314 32.191 32.500 0.009 0.000 0.894 75 K HN 0.245 nan 8.250 nan 0.000 0.497 76 D N 0.562 120.945 120.400 -0.028 0.000 2.229 76 D HA 0.087 4.727 4.640 -0.000 0.000 0.249 76 D C 1.099 177.373 176.300 -0.044 0.000 1.027 76 D CA -0.442 53.532 54.000 -0.044 0.000 0.923 76 D CB 1.329 42.084 40.800 -0.075 0.000 1.174 76 D HN -0.237 nan 8.370 nan 0.000 0.443 77 E N 0.174 120.349 120.200 -0.042 0.000 2.112 77 E HA -0.043 4.307 4.350 -0.000 0.000 0.190 77 E C -0.040 176.527 176.600 -0.056 0.000 0.979 77 E CA 0.832 57.208 56.400 -0.039 0.000 0.814 77 E CB 0.220 29.902 29.700 -0.030 0.000 0.762 77 E HN 0.380 nan 8.360 nan 0.000 0.460 78 E N 1.318 121.475 120.200 -0.072 0.000 2.055 78 E HA 0.215 4.564 4.350 -0.000 0.000 0.274 78 E C -0.574 175.937 176.600 -0.149 0.000 0.949 78 E CA -0.252 56.090 56.400 -0.096 0.000 0.775 78 E CB 0.446 30.094 29.700 -0.086 0.000 1.097 78 E HN 0.118 nan 8.360 nan 0.000 0.404 79 R N 2.024 122.426 120.500 -0.164 0.000 2.634 79 R HA 0.319 4.659 4.340 -0.000 0.000 0.263 79 R C -0.929 175.277 176.300 -0.156 0.000 1.060 79 R CA -0.800 55.165 56.100 -0.225 0.000 0.898 79 R CB 0.620 30.830 30.300 -0.150 0.000 1.253 79 R HN 0.352 nan 8.270 nan 0.000 0.461 80 H N 0.850 119.869 119.070 -0.085 0.000 2.972 80 H HA -0.026 4.530 4.556 -0.000 0.000 0.343 80 H C 1.292 176.571 175.328 -0.083 0.000 1.054 80 H CA -0.085 55.914 56.048 -0.081 0.000 1.412 80 H CB 1.170 30.940 29.762 0.014 0.000 1.385 80 H HN 0.344 nan 8.280 nan 0.000 0.600 81 V N 3.099 122.985 119.914 -0.047 0.000 2.380 81 V HA -0.266 3.854 4.120 -0.000 0.000 0.251 81 V C 2.342 178.486 176.094 0.083 0.000 1.063 81 V CA 2.331 64.593 62.300 -0.063 0.000 1.055 81 V CB -0.740 30.913 31.823 -0.283 0.000 0.657 81 V HN 1.077 nan 8.190 nan 0.000 0.455 82 G N -0.656 108.225 108.800 0.135 0.000 2.776 82 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.209 82 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.209 82 G C 0.146 175.177 174.900 0.218 0.000 1.145 82 G CA -0.035 45.188 45.100 0.205 0.000 0.791 82 G HN 0.471 nan 8.290 nan 0.000 0.530 83 D N 0.507 121.045 120.400 0.230 0.000 2.336 83 D HA 0.268 4.908 4.640 -0.000 0.000 0.249 83 D C 0.898 177.325 176.300 0.212 0.000 1.213 83 D CA 0.013 54.178 54.000 0.276 0.000 0.870 83 D CB 1.484 42.332 40.800 0.081 0.000 1.076 83 D HN 0.081 nan 8.370 nan 0.000 0.483 84 L N 1.602 122.988 121.223 0.271 0.000 3.014 84 L HA 0.293 4.633 4.340 -0.000 0.000 0.263 84 L C 1.432 178.457 176.870 0.259 0.000 1.207 84 L CA -0.348 54.636 54.840 0.241 0.000 1.017 84 L CB -0.040 42.170 42.059 0.251 0.000 1.360 84 L HN 0.597 nan 8.230 nan 0.000 0.560 85 G N 1.236 110.177 108.800 0.235 0.000 2.514 85 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.265 85 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.265 85 G C -0.288 174.709 174.900 0.163 0.000 1.150 85 G CA -0.383 44.823 45.100 0.177 0.000 0.959 85 G HN 0.289 nan 8.290 nan 0.000 0.556 86 N N 0.276 119.039 118.700 0.104 0.000 2.258 86 N HA 0.595 5.335 4.740 -0.000 0.000 0.299 86 N C 0.135 175.630 175.510 -0.026 0.000 1.047 86 N CA 0.256 53.341 53.050 0.059 0.000 0.814 86 N CB 2.284 40.795 38.487 0.041 0.000 1.413 86 N HN 1.222 nan 8.380 nan 0.000 0.478 87 V N -0.847 119.011 119.914 -0.092 0.000 3.096 87 V HA 0.710 4.830 4.120 -0.000 0.000 0.319 87 V C 0.231 176.303 176.094 -0.038 0.000 1.082 87 V CA -0.353 61.840 62.300 -0.178 0.000 1.022 87 V CB 1.638 33.217 31.823 -0.407 0.000 1.103 87 V HN 0.538 nan 8.190 nan 0.000 0.455 88 T N 2.549 117.079 114.554 -0.040 0.000 2.833 88 T HA 0.707 5.057 4.350 -0.000 0.000 0.297 88 T C -0.029 174.684 174.700 0.022 0.000 1.015 88 T CA 0.154 62.256 62.100 0.005 0.000 0.963 88 T CB 0.859 69.718 68.868 -0.015 0.000 0.955 88 T HN 1.280 nan 8.240 nan 0.000 0.449 89 A N 3.885 126.757 122.820 0.087 0.000 2.362 89 A HA 0.550 4.870 4.320 -0.000 0.000 0.276 89 A C 0.545 178.153 177.584 0.040 0.000 1.153 89 A CA -0.811 51.266 52.037 0.067 0.000 0.813 89 A CB 0.070 19.148 19.000 0.130 0.000 1.081 89 A HN 0.864 nan 8.150 nan 0.000 0.507 90 D N 2.288 122.699 120.400 0.018 0.000 2.356 90 D HA 0.062 4.702 4.640 -0.000 0.000 0.258 90 D C 0.927 177.237 176.300 0.017 0.000 1.279 90 D CA -0.181 53.826 54.000 0.012 0.000 1.016 90 D CB 0.335 41.138 40.800 0.004 0.000 1.107 90 D HN 0.468 nan 8.370 nan 0.000 0.544 91 K N -0.741 119.666 120.400 0.011 0.000 2.127 91 K HA -0.160 4.160 4.320 -0.000 0.000 0.208 91 K C 0.694 177.301 176.600 0.012 0.000 1.047 91 K CA 1.626 57.920 56.287 0.011 0.000 0.927 91 K CB -0.308 32.197 32.500 0.007 0.000 0.716 91 K HN 0.435 nan 8.250 nan 0.000 0.450 92 D N -0.710 119.695 120.400 0.009 0.000 2.339 92 D HA 0.056 4.696 4.640 -0.000 0.000 0.217 92 D C 1.030 177.333 176.300 0.005 0.000 1.050 92 D CA 0.721 54.724 54.000 0.006 0.000 0.856 92 D CB 0.643 41.444 40.800 0.002 0.000 0.922 92 D HN 0.417 nan 8.370 nan 0.000 0.518 93 G N 0.495 109.302 108.800 0.012 0.000 2.136 93 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.242 93 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.242 93 G C 0.202 175.095 174.900 -0.012 0.000 0.989 93 G CA 0.073 45.179 45.100 0.010 0.000 0.682 93 G HN 0.283 nan 8.290 nan 0.000 0.522 94 V N 0.964 120.872 119.914 -0.010 0.000 2.364 94 V HA 0.732 4.852 4.120 -0.000 0.000 0.272 94 V C 0.713 176.792 176.094 -0.024 0.000 1.036 94 V CA -0.171 62.116 62.300 -0.021 0.000 0.880 94 V CB 1.261 33.075 31.823 -0.015 0.000 0.991 94 V HN 1.064 nan 8.190 nan 0.000 0.460 95 A N 3.715 126.507 122.820 -0.047 0.000 2.290 95 A HA 0.675 4.995 4.320 -0.000 0.000 0.310 95 A C -0.520 177.023 177.584 -0.069 0.000 1.202 95 A CA -0.545 51.455 52.037 -0.062 0.000 0.837 95 A CB 0.462 19.404 19.000 -0.097 0.000 1.139 95 A HN 0.744 nan 8.150 nan 0.000 0.509 96 D N 2.148 122.516 120.400 -0.053 0.000 2.454 96 D HA 0.397 5.037 4.640 -0.000 0.000 0.225 96 D C -0.293 175.981 176.300 -0.045 0.000 1.081 96 D CA 0.111 54.091 54.000 -0.033 0.000 0.864 96 D CB 1.333 42.127 40.800 -0.009 0.000 1.040 96 D HN 0.185 nan 8.370 nan 0.000 0.517 97 V N 1.704 121.580 119.914 -0.064 0.000 2.583 97 V HA 0.438 4.558 4.120 -0.000 0.000 0.287 97 V C 0.510 176.613 176.094 0.015 0.000 1.051 97 V CA 0.016 62.255 62.300 -0.102 0.000 1.010 97 V CB 1.459 33.160 31.823 -0.205 0.000 0.988 97 V HN 0.475 nan 8.190 nan 0.000 0.478 98 S N 5.558 121.265 115.700 0.012 0.000 2.680 98 S HA 0.673 5.143 4.470 -0.000 0.000 0.262 98 S C -1.092 173.542 174.600 0.056 0.000 1.138 98 S CA -0.437 57.803 58.200 0.067 0.000 1.072 98 S CB 0.226 63.450 63.200 0.040 0.000 1.097 98 S HN 0.548 nan 8.310 nan 0.000 0.468 99 I N 2.942 123.570 120.570 0.097 0.000 2.686 99 I HA 0.490 4.660 4.170 -0.000 0.000 0.295 99 I C -0.463 175.722 176.117 0.113 0.000 1.114 99 I CA -0.626 60.732 61.300 0.097 0.000 1.038 99 I CB 2.373 40.449 38.000 0.127 0.000 1.238 99 I HN 0.442 nan 8.210 nan 0.000 0.420 100 E N 3.583 123.838 120.200 0.093 0.000 2.187 100 E HA 0.446 4.796 4.350 -0.000 0.000 0.268 100 E C -1.721 174.939 176.600 0.100 0.000 0.896 100 E CA -0.596 55.861 56.400 0.095 0.000 0.766 100 E CB 2.835 32.574 29.700 0.064 0.000 1.142 100 E HN 0.502 nan 8.360 nan 0.000 0.408 101 D N 0.165 120.635 120.400 0.117 0.000 2.857 101 D HA 0.168 4.808 4.640 -0.000 0.000 0.227 101 D C -0.234 176.127 176.300 0.102 0.000 1.192 101 D CA -0.385 53.681 54.000 0.111 0.000 0.857 101 D CB 1.472 42.356 40.800 0.140 0.000 1.645 101 D HN 0.257 nan 8.370 nan 0.000 0.482 102 S N 1.318 117.067 115.700 0.080 0.000 2.730 102 S HA 0.164 4.634 4.470 -0.000 0.000 0.244 102 S C 0.725 175.364 174.600 0.065 0.000 1.022 102 S CA -0.201 58.041 58.200 0.070 0.000 1.014 102 S CB 0.419 63.651 63.200 0.053 0.000 0.963 102 S HN 0.256 nan 8.310 nan 0.000 0.540 103 V N 2.071 122.028 119.914 0.071 0.000 3.085 103 V HA 0.377 4.497 4.120 -0.000 0.000 0.245 103 V C 1.083 177.226 176.094 0.082 0.000 1.114 103 V CA 0.382 62.717 62.300 0.059 0.000 1.108 103 V CB -0.066 31.781 31.823 0.040 0.000 0.798 103 V HN 0.722 nan 8.190 nan 0.000 0.471 104 I N -1.876 118.761 120.570 0.111 0.000 2.713 104 I HA 0.668 4.837 4.170 -0.000 0.000 0.300 104 I C -0.062 176.131 176.117 0.126 0.000 1.009 104 I CA 0.166 61.549 61.300 0.138 0.000 1.305 104 I CB 1.518 39.616 38.000 0.164 0.000 1.430 104 I HN 0.029 nan 8.210 nan 0.000 0.546 105 S N 2.629 118.401 115.700 0.120 0.000 2.588 105 S HA 0.552 5.022 4.470 -0.000 0.000 0.275 105 S C 0.074 174.703 174.600 0.048 0.000 1.130 105 S CA -0.862 57.393 58.200 0.091 0.000 0.855 105 S CB 1.784 65.038 63.200 0.089 0.000 1.116 105 S HN 0.704 nan 8.310 nan 0.000 0.472 106 L N 2.418 123.659 121.223 0.031 0.000 2.611 106 L HA 0.317 4.657 4.340 -0.000 0.000 0.229 106 L C 0.533 177.399 176.870 -0.007 0.000 1.137 106 L CA -0.023 54.807 54.840 -0.016 0.000 0.901 106 L CB -0.346 41.712 42.059 -0.003 0.000 1.098 106 L HN 0.677 nan 8.230 nan 0.000 0.456 107 S N -1.642 114.067 115.700 0.016 0.000 2.672 107 S HA 0.827 5.297 4.470 -0.000 0.000 0.271 107 S C -0.162 174.451 174.600 0.022 0.000 1.171 107 S CA -0.191 58.016 58.200 0.012 0.000 0.817 107 S CB 2.004 65.212 63.200 0.012 0.000 1.150 107 S HN 0.291 nan 8.310 nan 0.000 0.478 108 G N 1.243 110.046 108.800 0.005 0.000 2.756 108 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.678 108 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.678 108 G C -0.037 174.843 174.900 -0.033 0.000 1.349 108 G CA 0.734 45.829 45.100 -0.008 0.000 0.847 108 G HN 1.548 nan 8.290 nan 0.000 0.548 109 D N -1.424 118.909 120.400 -0.112 0.000 2.228 109 D HA -0.104 4.536 4.640 -0.000 0.000 0.203 109 D C 1.263 177.396 176.300 -0.278 0.000 0.988 109 D CA 2.209 56.057 54.000 -0.254 0.000 0.864 109 D CB -0.223 40.315 40.800 -0.436 0.000 0.928 109 D HN 0.808 nan 8.370 nan 0.000 0.469 110 H N -0.729 118.406 119.070 0.108 0.000 2.528 110 H HA 0.353 4.909 4.556 -0.000 0.000 0.256 110 H C 0.103 175.580 175.328 0.249 0.000 1.204 110 H CA -0.904 55.274 56.048 0.217 0.000 0.955 110 H CB 0.144 29.994 29.762 0.147 0.000 1.817 110 H HN 0.327 nan 8.280 nan 0.000 0.579 111 C N -0.324 119.090 119.300 0.190 0.000 2.470 111 C HA 0.310 4.769 4.460 -0.000 0.000 0.350 111 C C 1.949 176.917 174.990 -0.037 0.000 1.341 111 C CA -0.664 58.411 59.018 0.095 0.000 2.440 111 C CB -0.121 27.626 27.740 0.012 0.000 2.295 111 C HN 0.745 nan 8.230 nan 0.000 0.645 112 I N -0.630 119.873 120.570 -0.111 0.000 3.956 112 I HA 0.361 4.531 4.170 -0.000 0.000 0.333 112 I C 0.190 176.132 176.117 -0.292 0.000 1.302 112 I CA -0.182 60.956 61.300 -0.270 0.000 1.122 112 I CB -0.496 37.384 38.000 -0.200 0.000 1.013 112 I HN 0.438 nan 8.210 nan 0.000 0.405 113 I N 3.539 123.975 120.570 -0.224 0.000 2.710 113 I HA 0.102 4.272 4.170 -0.000 0.000 0.286 113 I C 1.586 177.596 176.117 -0.179 0.000 1.181 113 I CA 1.510 62.688 61.300 -0.203 0.000 1.430 113 I CB -0.078 37.839 38.000 -0.139 0.000 1.367 113 I HN 0.614 nan 8.210 nan 0.000 0.577 114 G N 6.111 114.818 108.800 -0.156 0.000 2.199 114 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.254 114 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.254 114 G C 0.625 175.448 174.900 -0.128 0.000 0.982 114 G CA -0.145 44.883 45.100 -0.119 0.000 0.632 114 G HN 0.589 nan 8.290 nan 0.000 0.529 115 R N -0.434 119.951 120.500 -0.192 0.000 2.867 115 R HA 0.693 5.033 4.340 -0.000 0.000 0.227 115 R C -0.627 175.597 176.300 -0.127 0.000 1.372 115 R CA -0.302 55.683 56.100 -0.191 0.000 1.083 115 R CB 0.384 30.468 30.300 -0.359 0.000 1.596 115 R HN 0.116 nan 8.270 nan 0.000 0.522 116 T N 1.716 116.220 114.554 -0.085 0.000 2.779 116 T HA 0.279 4.629 4.350 -0.000 0.000 0.280 116 T C -0.746 173.927 174.700 -0.045 0.000 0.987 116 T CA -0.596 61.469 62.100 -0.057 0.000 0.966 116 T CB 1.072 69.915 68.868 -0.041 0.000 0.933 116 T HN 0.158 nan 8.240 nan 0.000 0.442 117 L N 5.489 126.677 121.223 -0.059 0.000 2.305 117 L HA 0.616 4.956 4.340 -0.000 0.000 0.281 117 L C -0.814 175.986 176.870 -0.116 0.000 1.085 117 L CA 0.020 54.806 54.840 -0.090 0.000 0.813 117 L CB 0.632 42.652 42.059 -0.066 0.000 1.157 117 L HN 0.414 nan 8.230 nan 0.000 0.436 118 V N 5.697 125.535 119.914 -0.127 0.000 2.604 118 V HA 0.540 4.660 4.120 -0.000 0.000 0.305 118 V C -0.513 175.541 176.094 -0.067 0.000 1.043 118 V CA -0.787 61.409 62.300 -0.173 0.000 0.888 118 V CB 1.954 33.546 31.823 -0.384 0.000 0.995 118 V HN 0.570 nan 8.190 nan 0.000 0.429 119 V N 4.288 124.175 119.914 -0.045 0.000 2.581 119 V HA 0.623 4.743 4.120 -0.000 0.000 0.303 119 V C -0.559 175.522 176.094 -0.022 0.000 1.041 119 V CA -0.197 62.166 62.300 0.106 0.000 0.907 119 V CB 1.656 33.567 31.823 0.146 0.000 0.994 119 V HN 0.931 nan 8.190 nan 0.000 0.442 120 H N 3.113 122.254 119.070 0.118 0.000 2.754 120 H HA 0.348 4.904 4.556 -0.000 0.000 0.352 120 H C 0.481 175.927 175.328 0.197 0.000 1.213 120 H CA 0.080 56.214 56.048 0.143 0.000 1.244 120 H CB 2.191 32.065 29.762 0.186 0.000 1.843 120 H HN 0.844 nan 8.280 nan 0.000 0.587 121 E N 1.013 121.409 120.200 0.326 0.000 2.076 121 E HA -0.023 4.327 4.350 -0.000 0.000 0.190 121 E C -0.229 176.551 176.600 0.300 0.000 0.979 121 E CA 0.864 57.426 56.400 0.271 0.000 0.807 121 E CB 0.419 30.224 29.700 0.175 0.000 0.761 121 E HN 0.335 nan 8.360 nan 0.000 0.454 122 K N 0.019 120.548 120.400 0.216 0.000 2.245 122 K HA 0.550 4.870 4.320 -0.000 0.000 0.234 122 K C -0.645 175.986 176.600 0.053 0.000 1.021 122 K CA -0.535 55.805 56.287 0.088 0.000 0.898 122 K CB 1.649 34.193 32.500 0.072 0.000 1.163 122 K HN 0.112 nan 8.250 nan 0.000 0.459 123 A N 0.998 123.806 122.820 -0.021 0.000 2.386 123 A HA 0.035 4.355 4.320 -0.000 0.000 0.248 123 A C -0.243 177.374 177.584 0.056 0.000 1.082 123 A CA -0.048 51.986 52.037 -0.006 0.000 0.789 123 A CB 0.180 19.160 19.000 -0.033 0.000 1.025 123 A HN 0.670 nan 8.150 nan 0.000 0.490 124 D N 0.533 120.989 120.400 0.094 0.000 2.308 124 D HA 0.148 4.788 4.640 -0.000 0.000 0.251 124 D C -0.046 176.329 176.300 0.125 0.000 1.127 124 D CA -0.136 53.961 54.000 0.162 0.000 0.876 124 D CB 1.078 42.044 40.800 0.276 0.000 1.176 124 D HN 0.529 nan 8.370 nan 0.000 0.446 125 D N 3.711 124.185 120.400 0.123 0.000 2.319 125 D HA -0.035 4.605 4.640 -0.000 0.000 0.230 125 D C 1.232 177.587 176.300 0.091 0.000 1.094 125 D CA -0.188 53.862 54.000 0.082 0.000 0.856 125 D CB -0.585 40.249 40.800 0.057 0.000 0.915 125 D HN 0.530 nan 8.370 nan 0.000 0.517 126 L N -0.947 120.356 121.223 0.134 0.000 4.137 126 L HA -0.285 4.055 4.340 -0.000 0.000 0.421 126 L C 1.381 178.263 176.870 0.021 0.000 1.162 126 L CA 0.501 55.381 54.840 0.067 0.000 0.978 126 L CB -2.020 40.054 42.059 0.024 0.000 1.957 126 L HN 0.490 nan 8.230 nan 0.000 0.978 127 G N -0.793 108.086 108.800 0.132 0.000 2.175 127 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.244 127 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.244 127 G C 0.275 175.197 174.900 0.036 0.000 0.982 127 G CA 0.395 45.563 45.100 0.113 0.000 0.641 127 G HN 0.398 nan 8.290 nan 0.000 0.527 128 K N 1.030 121.446 120.400 0.028 0.000 3.129 128 K HA 0.502 4.822 4.320 -0.000 0.000 0.224 128 K C 1.822 178.429 176.600 0.012 0.000 1.249 128 K CA 0.411 56.704 56.287 0.009 0.000 1.177 128 K CB 0.336 32.838 32.500 0.002 0.000 1.393 128 K HN 0.270 nan 8.250 nan 0.000 0.459 129 G N -0.041 108.767 108.800 0.014 0.000 2.454 129 G HA2 0.076 4.036 3.960 -0.000 0.000 0.214 129 G HA3 0.076 4.036 3.960 -0.000 0.000 0.214 129 G C 0.990 175.892 174.900 0.003 0.000 1.217 129 G CA 0.734 45.840 45.100 0.010 0.000 0.799 129 G HN 0.544 nan 8.290 nan 0.000 0.538 130 G N -0.880 107.920 108.800 -0.001 0.000 2.227 130 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.168 130 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.168 130 G C -0.187 174.710 174.900 -0.004 0.000 1.006 130 G CA 0.251 45.349 45.100 -0.003 0.000 0.684 130 G HN 1.049 nan 8.290 nan 0.000 0.489 131 N N 0.287 118.984 118.700 -0.006 0.000 2.225 131 N HA 0.482 5.222 4.740 -0.000 0.000 0.298 131 N C 0.764 176.266 175.510 -0.013 0.000 1.076 131 N CA -0.350 52.695 53.050 -0.008 0.000 0.792 131 N CB 1.460 39.943 38.487 -0.006 0.000 1.498 131 N HN 0.358 nan 8.380 nan 0.000 0.474 132 E N 0.138 120.330 120.200 -0.014 0.000 2.114 132 E HA -0.397 3.953 4.350 -0.000 0.000 0.199 132 E C 0.897 177.480 176.600 -0.029 0.000 1.008 132 E CA 1.555 57.944 56.400 -0.019 0.000 0.810 132 E CB -0.112 29.578 29.700 -0.016 0.000 0.739 132 E HN 0.647 nan 8.360 nan 0.000 0.456 133 E N 1.013 121.195 120.200 -0.030 0.000 2.147 133 E HA -0.218 4.132 4.350 -0.000 0.000 0.199 133 E C 2.048 178.608 176.600 -0.066 0.000 1.005 133 E CA 1.468 57.840 56.400 -0.046 0.000 0.810 133 E CB -0.558 29.123 29.700 -0.031 0.000 0.736 133 E HN 0.307 nan 8.360 nan 0.000 0.460 134 S N -1.423 114.254 115.700 -0.040 0.000 2.419 134 S HA -0.133 4.337 4.470 -0.000 0.000 0.233 134 S C 1.712 176.297 174.600 -0.024 0.000 1.016 134 S CA 1.743 59.927 58.200 -0.027 0.000 0.974 134 S CB -0.398 62.802 63.200 0.000 0.000 0.786 134 S HN 0.532 nan 8.310 nan 0.000 0.492 135 T N 1.704 116.238 114.554 -0.033 0.000 2.812 135 T HA 0.028 4.378 4.350 -0.000 0.000 0.264 135 T C 1.815 176.493 174.700 -0.037 0.000 1.042 135 T CA 0.716 62.800 62.100 -0.027 0.000 1.140 135 T CB -0.131 68.721 68.868 -0.026 0.000 0.870 135 T HN 0.372 nan 8.240 nan 0.000 0.445 136 K N 1.348 121.695 120.400 -0.088 0.000 1.967 136 K HA -0.055 4.265 4.320 -0.000 0.000 0.212 136 K C 2.651 178.996 176.600 -0.425 0.000 1.044 136 K CA 1.998 58.189 56.287 -0.160 0.000 0.942 136 K CB -0.676 31.738 32.500 -0.144 0.000 0.726 136 K HN 0.566 nan 8.250 nan 0.000 0.440 137 T N -4.214 110.068 114.554 -0.453 0.000 2.959 137 T HA 0.259 4.609 4.350 -0.000 0.000 0.254 137 T C 1.220 175.502 174.700 -0.697 0.000 1.003 137 T CA 0.536 62.244 62.100 -0.654 0.000 0.950 137 T CB 0.859 69.570 68.868 -0.263 0.000 1.090 137 T HN 0.407 nan 8.240 nan 0.000 0.503 138 G N 2.780 111.333 108.800 -0.412 0.000 2.136 138 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.242 138 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.242 138 G C 0.250 175.122 174.900 -0.047 0.000 0.989 138 G CA -0.040 44.982 45.100 -0.131 0.000 0.682 138 G HN 0.611 nan 8.290 nan 0.000 0.522 139 N N -1.962 116.697 118.700 -0.067 0.000 2.716 139 N HA -0.269 4.471 4.740 -0.000 0.000 0.250 139 N C 1.298 176.812 175.510 0.006 0.000 1.033 139 N CA 1.384 54.423 53.050 -0.018 0.000 0.727 139 N CB -1.259 37.229 38.487 0.002 0.000 0.950 139 N HN 1.540 nan 8.380 nan 0.000 0.541 140 A N -0.392 122.415 122.820 -0.021 0.000 2.251 140 A HA 0.478 4.798 4.320 -0.000 0.000 0.209 140 A C 1.506 179.161 177.584 0.119 0.000 1.187 140 A CA 1.359 53.399 52.037 0.005 0.000 0.823 140 A CB 0.041 18.954 19.000 -0.145 0.000 0.846 140 A HN 1.149 nan 8.150 nan 0.000 0.486 141 G N -0.301 108.574 108.800 0.125 0.000 2.584 141 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.229 141 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.229 141 G C 0.306 175.387 174.900 0.302 0.000 1.320 141 G CA 0.104 45.311 45.100 0.178 0.000 0.891 141 G HN 1.677 nan 8.290 nan 0.000 0.573 142 S N -0.362 115.467 115.700 0.215 0.000 2.624 142 S HA 0.636 5.106 4.470 -0.000 0.000 0.263 142 S C 0.438 175.114 174.600 0.127 0.000 1.287 142 S CA 0.037 58.337 58.200 0.166 0.000 0.990 142 S CB 1.066 64.320 63.200 0.090 0.000 0.950 142 S HN 0.841 nan 8.310 nan 0.000 0.561 143 R N 1.379 121.868 120.500 -0.019 0.000 2.196 143 R HA 0.341 4.681 4.340 -0.000 0.000 0.340 143 R C 0.490 176.714 176.300 -0.127 0.000 1.043 143 R CA -0.365 55.602 56.100 -0.221 0.000 0.883 143 R CB 0.347 30.489 30.300 -0.264 0.000 1.078 143 R HN 0.632 nan 8.270 nan 0.000 0.462 144 L N 1.206 122.360 121.223 -0.115 0.000 2.127 144 L HA 0.220 4.560 4.340 -0.000 0.000 0.203 144 L C 0.914 177.736 176.870 -0.080 0.000 1.080 144 L CA 0.655 55.454 54.840 -0.070 0.000 0.768 144 L CB -0.070 41.954 42.059 -0.059 0.000 0.924 144 L HN 0.616 nan 8.230 nan 0.000 0.444 145 A N -0.844 121.916 122.820 -0.100 0.000 2.606 145 A HA 0.629 4.949 4.320 -0.000 0.000 0.293 145 A C -1.124 176.402 177.584 -0.096 0.000 1.082 145 A CA -0.489 51.500 52.037 -0.079 0.000 0.685 145 A CB 1.573 20.540 19.000 -0.055 0.000 1.284 145 A HN 0.314 nan 8.150 nan 0.000 0.408 146 C N -0.883 118.369 119.300 -0.079 0.000 3.321 146 C HA 1.037 5.497 4.460 -0.000 0.000 0.329 146 C C -0.012 174.944 174.990 -0.057 0.000 1.394 146 C CA 0.062 59.026 59.018 -0.090 0.000 1.291 146 C CB 1.202 28.859 27.740 -0.138 0.000 1.606 146 C HN 2.431 nan 8.230 nan 0.000 0.463 147 G N 0.278 109.048 108.800 -0.050 0.000 2.703 147 G HA2 0.625 4.585 3.960 -0.000 0.000 0.294 147 G HA3 0.625 4.585 3.960 -0.000 0.000 0.294 147 G C -1.548 173.329 174.900 -0.037 0.000 1.451 147 G CA -0.470 44.610 45.100 -0.033 0.000 0.869 147 G HN 1.316 nan 8.290 nan 0.000 0.516 148 V N 1.318 121.210 119.914 -0.037 0.000 2.649 148 V HA 0.305 4.425 4.120 -0.000 0.000 0.292 148 V C 0.501 176.558 176.094 -0.060 0.000 1.055 148 V CA -0.286 61.985 62.300 -0.050 0.000 1.023 148 V CB 1.341 33.138 31.823 -0.043 0.000 0.992 148 V HN 0.544 nan 8.190 nan 0.000 0.480 149 I N 3.993 124.500 120.570 -0.105 0.000 2.337 149 I HA 0.452 4.622 4.170 -0.000 0.000 0.291 149 I C 0.916 176.946 176.117 -0.145 0.000 1.046 149 I CA 0.454 61.661 61.300 -0.156 0.000 1.324 149 I CB 0.792 38.604 38.000 -0.313 0.000 1.409 149 I HN 0.742 nan 8.210 nan 0.000 0.494 150 G N 6.631 115.372 108.800 -0.099 0.000 2.432 150 G HA2 0.668 4.628 3.960 -0.000 0.000 0.331 150 G HA3 0.668 4.628 3.960 -0.000 0.000 0.331 150 G C -0.375 174.485 174.900 -0.066 0.000 1.170 150 G CA -0.791 44.267 45.100 -0.071 0.000 0.943 150 G HN 0.483 nan 8.290 nan 0.000 0.483 151 I N 1.163 121.702 120.570 -0.052 0.000 2.618 151 I HA 0.338 4.507 4.170 -0.000 0.000 0.284 151 I C 0.885 176.995 176.117 -0.012 0.000 1.146 151 I CA 0.076 61.356 61.300 -0.033 0.000 1.425 151 I CB 1.029 39.012 38.000 -0.028 0.000 1.383 151 I HN 0.483 nan 8.210 nan 0.000 0.562 152 A N 6.089 128.912 122.820 0.005 0.000 2.354 152 A HA 0.500 4.820 4.320 -0.000 0.000 0.321 152 A C -0.352 177.248 177.584 0.027 0.000 1.125 152 A CA -0.598 51.449 52.037 0.017 0.000 0.799 152 A CB 1.459 20.476 19.000 0.028 0.000 1.293 152 A HN 0.740 nan 8.150 nan 0.000 0.452 153 Q N 0.000 119.817 119.800 0.029 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.822 55.803 0.031 0.000 1.022 153 Q CB 0.000 28.754 28.738 0.026 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481