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 3gs3_1_A DATA FIRST_RESID 22 DATA SEQUENCE KTATARAKVV DWCNELVIAS PSTKCELLAK VQETVLGSCA ELAEEFLESV DATA SEQUENCE LSLAHDSNME VRKQVVAFVE QVCKVKVELL PHVINVVSML LRDNSAQVIK DATA SEQUENCE RVIQACGSIY KNGLQYLCSL MEPGDSAEQA WNILSLIKAQ ILDMIDNEND DATA SEQUENCE GIRTNAIKFL EGVVVLQSFA DEDSLKRDGD FSLADVPDHC TLFRREKLQE DATA SEQUENCE EGNNILDILL QFHGTTHISS VNLIACTSSL CTIAKMRPIF MGAVVEAFK 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 22 K HA 0.000 nan 4.320 nan 0.000 0.191 22 K C 0.000 176.599 176.600 -0.002 0.000 0.988 22 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 22 K CB 0.000 32.497 32.500 -0.006 0.000 1.064 23 T N -0.238 114.318 114.554 0.003 0.000 3.033 23 T HA 0.128 4.484 4.350 0.010 0.000 0.248 23 T C 1.510 176.215 174.700 0.008 0.000 1.040 23 T CA 1.331 63.438 62.100 0.011 0.000 1.133 23 T CB -0.018 68.862 68.868 0.020 0.000 0.895 23 T HN 0.538 nan 8.240 nan 0.000 0.465 24 A N 1.112 123.934 122.820 0.003 0.000 1.969 24 A HA -0.050 4.275 4.320 0.010 0.000 0.218 24 A C 2.489 180.060 177.584 -0.022 0.000 1.169 24 A CA 2.309 54.346 52.037 0.000 0.000 0.635 24 A CB -1.075 17.924 19.000 -0.002 0.000 0.810 24 A HN 0.656 nan 8.150 nan 0.000 0.445 25 T N -2.769 111.765 114.554 -0.034 0.000 2.942 25 T HA 0.225 4.581 4.350 0.010 0.000 0.265 25 T C 1.926 176.567 174.700 -0.099 0.000 1.062 25 T CA 1.290 63.352 62.100 -0.064 0.000 1.139 25 T CB -0.387 68.448 68.868 -0.055 0.000 0.883 25 T HN 0.464 nan 8.240 nan 0.000 0.468 26 A N 1.921 124.699 122.820 -0.071 0.000 1.930 26 A HA 0.065 4.391 4.320 0.010 0.000 0.217 26 A C 2.517 180.025 177.584 -0.126 0.000 1.175 26 A CA 1.396 53.380 52.037 -0.088 0.000 0.627 26 A CB -0.711 18.273 19.000 -0.027 0.000 0.815 26 A HN 0.507 nan 8.150 nan 0.000 0.443 27 R N -0.351 120.112 120.500 -0.062 0.000 2.115 27 R HA -0.025 4.321 4.340 0.010 0.000 0.226 27 R C 2.215 178.469 176.300 -0.077 0.000 1.100 27 R CA 1.239 57.323 56.100 -0.027 0.000 0.980 27 R CB -0.348 30.014 30.300 0.104 0.000 0.875 27 R HN 0.417 nan 8.270 nan 0.000 0.445 28 A N 1.494 124.257 122.820 -0.096 0.000 1.933 28 A HA -0.158 4.168 4.320 0.010 0.000 0.218 28 A C 1.908 179.344 177.584 -0.246 0.000 1.175 28 A CA 1.471 53.438 52.037 -0.117 0.000 0.628 28 A CB -0.247 18.691 19.000 -0.103 0.000 0.814 28 A HN 0.341 nan 8.150 nan 0.000 0.444 29 K N -0.447 119.710 120.400 -0.405 0.000 2.097 29 K HA -0.021 4.305 4.320 0.010 0.000 0.205 29 K C 1.842 177.896 176.600 -0.911 0.000 1.050 29 K CA 1.232 57.048 56.287 -0.785 0.000 0.938 29 K CB -0.348 31.524 32.500 -1.047 0.000 0.718 29 K HN 0.300 nan 8.250 nan 0.000 0.442 30 V N 1.339 120.911 119.914 -0.570 0.000 2.343 30 V HA -0.222 3.904 4.120 0.010 0.000 0.247 30 V C 2.322 178.262 176.094 -0.257 0.000 1.051 30 V CA 1.446 63.543 62.300 -0.338 0.000 1.036 30 V CB -0.324 31.099 31.823 -0.666 0.000 0.654 30 V HN 0.071 nan 8.190 nan 0.000 0.451 31 V N 0.242 120.049 119.914 -0.178 0.000 2.332 31 V HA -0.296 3.830 4.120 0.010 0.000 0.248 31 V C 2.297 178.405 176.094 0.023 0.000 1.055 31 V CA 2.328 64.671 62.300 0.072 0.000 1.038 31 V CB -0.697 31.194 31.823 0.115 0.000 0.651 31 V HN 0.576 nan 8.190 nan 0.000 0.450 32 D N -1.264 119.083 120.400 -0.088 0.000 2.117 32 D HA -0.164 4.482 4.640 0.010 0.000 0.198 32 D C 2.004 178.341 176.300 0.060 0.000 0.982 32 D CA 1.075 55.037 54.000 -0.064 0.000 0.828 32 D CB -0.220 40.473 40.800 -0.178 0.000 0.967 32 D HN 0.501 nan 8.370 nan 0.000 0.464 33 W N 0.960 122.230 121.300 -0.050 0.000 2.358 33 W HA -0.122 4.544 4.660 0.009 0.000 0.303 33 W C 2.558 179.052 176.519 -0.042 0.000 1.208 33 W CA -0.011 57.301 57.345 -0.054 0.000 1.274 33 W CB -1.369 28.041 29.460 -0.083 0.000 1.138 33 W HN 0.091 nan 8.180 nan 0.000 0.515 34 C N 0.213 119.634 119.300 0.201 0.000 2.446 34 C HA -0.166 4.300 4.460 0.010 0.000 0.277 34 C C 2.382 177.434 174.990 0.105 0.000 1.275 34 C CA 0.964 60.062 59.018 0.134 0.000 1.727 34 C CB -1.337 26.508 27.740 0.174 0.000 2.010 34 C HN 0.308 nan 8.230 nan 0.000 0.486 35 N N 0.568 119.328 118.700 0.100 0.000 2.364 35 N HA -0.126 4.620 4.740 0.010 0.000 0.183 35 N C 1.714 177.261 175.510 0.062 0.000 1.022 35 N CA 0.917 54.009 53.050 0.070 0.000 0.883 35 N CB -0.459 38.062 38.487 0.056 0.000 0.965 35 N HN 0.674 nan 8.380 nan 0.000 0.438 36 E N 0.420 120.669 120.200 0.081 0.000 2.230 36 E HA 0.032 4.388 4.350 0.010 0.000 0.192 36 E C 1.904 178.533 176.600 0.049 0.000 0.987 36 E CA 0.018 56.460 56.400 0.070 0.000 0.841 36 E CB 0.130 29.891 29.700 0.101 0.000 0.783 36 E HN 0.247 nan 8.360 nan 0.000 0.481 37 L N 0.490 121.742 121.223 0.049 0.000 2.081 37 L HA -0.220 4.126 4.340 0.010 0.000 0.212 37 L C 2.412 179.293 176.870 0.018 0.000 1.080 37 L CA 0.852 55.705 54.840 0.021 0.000 0.754 37 L CB -0.345 41.723 42.059 0.014 0.000 0.893 37 L HN 0.111 nan 8.230 nan 0.000 0.433 38 V N 0.503 120.432 119.914 0.026 0.000 2.392 38 V HA -0.274 3.852 4.120 0.010 0.000 0.249 38 V C 1.968 178.071 176.094 0.016 0.000 1.059 38 V CA 2.253 64.565 62.300 0.020 0.000 1.051 38 V CB -0.514 31.323 31.823 0.024 0.000 0.658 38 V HN 0.622 nan 8.190 nan 0.000 0.455 39 I N -2.484 118.097 120.570 0.018 0.000 4.082 39 I HA 0.573 4.749 4.170 0.010 0.000 0.337 39 I C 1.088 177.212 176.117 0.012 0.000 1.352 39 I CA -0.116 61.193 61.300 0.015 0.000 1.097 39 I CB -0.043 37.967 38.000 0.016 0.000 1.048 39 I HN 0.081 nan 8.210 nan 0.000 0.393 40 A N 1.903 124.730 122.820 0.012 0.000 2.327 40 A HA 0.543 4.869 4.320 0.010 0.000 0.255 40 A C 0.752 178.337 177.584 0.001 0.000 1.099 40 A CA 0.309 52.350 52.037 0.007 0.000 0.801 40 A CB 0.136 19.139 19.000 0.004 0.000 1.062 40 A HN 0.578 nan 8.150 nan 0.000 0.496 41 S N 0.160 115.858 115.700 -0.002 0.000 2.645 41 S HA 0.403 4.879 4.470 0.010 0.000 0.266 41 S C -2.067 172.527 174.600 -0.010 0.000 1.258 41 S CA -0.790 57.407 58.200 -0.005 0.000 0.990 41 S CB 0.573 63.770 63.200 -0.005 0.000 0.967 41 S HN 0.408 nan 8.310 nan 0.000 0.556 42 P HA -0.134 nan 4.420 nan 0.000 0.214 42 P C 1.859 179.147 177.300 -0.020 0.000 1.163 42 P CA 1.668 64.759 63.100 -0.015 0.000 0.889 42 P CB -0.205 31.487 31.700 -0.012 0.000 0.790 43 S N -1.681 114.008 115.700 -0.019 0.000 2.374 43 S HA -0.182 4.294 4.470 0.010 0.000 0.227 43 S C 1.861 176.442 174.600 -0.031 0.000 1.037 43 S CA 2.241 60.427 58.200 -0.023 0.000 1.024 43 S CB -1.329 61.860 63.200 -0.018 0.000 0.861 43 S HN 0.158 nan 8.310 nan 0.000 0.456 44 T N 1.377 115.914 114.554 -0.028 0.000 2.942 44 T HA 0.083 4.439 4.350 0.010 0.000 0.265 44 T C 1.766 176.436 174.700 -0.050 0.000 1.062 44 T CA 0.819 62.898 62.100 -0.036 0.000 1.139 44 T CB -0.106 68.751 68.868 -0.020 0.000 0.883 44 T HN 0.427 nan 8.240 nan 0.000 0.468 45 K N 0.488 120.865 120.400 -0.039 0.000 2.057 45 K HA -0.061 4.265 4.320 0.010 0.000 0.207 45 K C 2.525 179.087 176.600 -0.063 0.000 1.049 45 K CA 1.159 57.418 56.287 -0.045 0.000 0.931 45 K CB -0.348 32.133 32.500 -0.031 0.000 0.714 45 K HN 0.309 nan 8.250 nan 0.000 0.440 46 C N 1.099 120.366 119.300 -0.055 0.000 2.425 46 C HA -0.082 4.384 4.460 0.010 0.000 0.277 46 C C 2.351 177.291 174.990 -0.083 0.000 1.280 46 C CA 0.787 59.770 59.018 -0.057 0.000 1.744 46 C CB -0.643 27.071 27.740 -0.042 0.000 1.989 46 C HN 0.503 nan 8.230 nan 0.000 0.491 47 E N 0.529 120.672 120.200 -0.095 0.000 2.072 47 E HA -0.135 4.221 4.350 0.010 0.000 0.191 47 E C 2.024 178.487 176.600 -0.228 0.000 0.985 47 E CA 0.990 57.308 56.400 -0.136 0.000 0.801 47 E CB -0.141 29.491 29.700 -0.114 0.000 0.750 47 E HN 0.621 nan 8.360 nan 0.000 0.452 48 L N 0.521 121.608 121.223 -0.227 0.000 2.156 48 L HA -0.142 4.204 4.340 0.010 0.000 0.208 48 L C 2.330 179.022 176.870 -0.298 0.000 1.095 48 L CA 0.602 55.238 54.840 -0.341 0.000 0.770 48 L CB -0.259 41.687 42.059 -0.188 0.000 0.914 48 L HN 0.168 nan 8.230 nan 0.000 0.439 49 L N -0.312 120.806 121.223 -0.175 0.000 2.056 49 L HA -0.184 4.162 4.340 0.010 0.000 0.207 49 L C 2.918 179.735 176.870 -0.087 0.000 1.078 49 L CA 1.159 55.928 54.840 -0.118 0.000 0.749 49 L CB -0.674 41.339 42.059 -0.075 0.000 0.901 49 L HN 0.241 nan 8.230 nan 0.000 0.433 50 A N 0.276 123.026 122.820 -0.118 0.000 1.883 50 A HA -0.245 4.081 4.320 0.010 0.000 0.217 50 A C 2.308 179.785 177.584 -0.178 0.000 1.186 50 A CA 1.897 53.871 52.037 -0.104 0.000 0.624 50 A CB -0.366 18.566 19.000 -0.113 0.000 0.822 50 A HN 0.339 nan 8.150 nan 0.000 0.444 51 K N -0.592 119.583 120.400 -0.375 0.000 2.025 51 K HA -0.040 4.286 4.320 0.010 0.000 0.207 51 K C 1.855 178.175 176.600 -0.467 0.000 1.049 51 K CA 1.334 57.243 56.287 -0.630 0.000 0.933 51 K CB -0.394 31.283 32.500 -1.372 0.000 0.714 51 K HN 0.275 nan 8.250 nan 0.000 0.438 52 V N 1.788 121.504 119.914 -0.331 0.000 2.343 52 V HA -0.285 3.840 4.120 0.010 0.000 0.247 52 V C 2.519 178.682 176.094 0.116 0.000 1.051 52 V CA 1.764 64.059 62.300 -0.008 0.000 1.036 52 V CB -0.467 31.352 31.823 -0.007 0.000 0.654 52 V HN 0.402 nan 8.190 nan 0.000 0.451 53 Q N -0.023 119.867 119.800 0.150 0.000 2.020 53 Q HA -0.278 4.068 4.340 0.010 0.000 0.202 53 Q C 2.294 178.332 176.000 0.063 0.000 0.982 53 Q CA 2.173 58.105 55.803 0.215 0.000 0.838 53 Q CB -0.166 28.685 28.738 0.187 0.000 0.899 53 Q HN 0.697 nan 8.270 nan 0.000 0.423 54 E N -0.884 119.324 120.200 0.013 0.000 2.187 54 E HA -0.201 4.154 4.350 0.010 0.000 0.199 54 E C 1.779 178.405 176.600 0.043 0.000 1.004 54 E CA 1.740 58.144 56.400 0.006 0.000 0.813 54 E CB 0.101 29.791 29.700 -0.017 0.000 0.736 54 E HN 0.406 nan 8.360 nan 0.000 0.468 55 T N -0.158 114.449 114.554 0.088 0.000 2.837 55 T HA -0.070 4.286 4.350 0.010 0.000 0.248 55 T C 2.057 176.808 174.700 0.085 0.000 1.033 55 T CA 1.128 63.294 62.100 0.110 0.000 1.150 55 T CB -0.063 68.924 68.868 0.199 0.000 0.865 55 T HN 0.190 nan 8.240 nan 0.000 0.425 56 V N 0.073 120.051 119.914 0.106 0.000 3.141 56 V HA 0.222 4.347 4.120 0.010 0.000 0.265 56 V C 1.481 177.627 176.094 0.086 0.000 1.126 56 V CA 1.348 63.724 62.300 0.127 0.000 1.141 56 V CB -0.936 31.015 31.823 0.213 0.000 0.743 56 V HN 0.415 nan 8.190 nan 0.000 0.492 57 L N -0.175 121.065 121.223 0.029 0.000 2.959 57 L HA 0.643 4.989 4.340 0.010 0.000 0.259 57 L C 1.335 178.182 176.870 -0.038 0.000 1.185 57 L CA 0.513 55.322 54.840 -0.052 0.000 0.998 57 L CB 0.411 42.358 42.059 -0.186 0.000 1.337 57 L HN 0.456 nan 8.230 nan 0.000 0.555 58 G N -1.056 107.742 108.800 -0.003 0.000 3.038 58 G HA2 0.007 3.973 3.960 0.010 0.000 0.168 58 G HA3 0.007 3.973 3.960 0.010 0.000 0.168 58 G C 0.924 175.833 174.900 0.015 0.000 1.559 58 G CA 0.657 45.756 45.100 -0.001 0.000 0.990 58 G HN -0.028 nan 8.290 nan 0.000 0.765 59 S N -0.693 115.022 115.700 0.025 0.000 2.389 59 S HA -0.180 4.296 4.470 0.010 0.000 0.231 59 S C 1.091 175.709 174.600 0.031 0.000 1.052 59 S CA 1.555 59.773 58.200 0.030 0.000 1.053 59 S CB -0.410 62.816 63.200 0.044 0.000 0.886 59 S HN 0.506 nan 8.310 nan 0.000 0.456 60 C N 1.347 120.671 119.300 0.040 0.000 3.445 60 C HA 0.716 5.182 4.460 0.010 0.000 0.213 60 C C 1.425 176.448 174.990 0.055 0.000 1.319 60 C CA -0.917 58.127 59.018 0.044 0.000 1.402 60 C CB -0.888 26.880 27.740 0.046 0.000 1.819 60 C HN 0.540 nan 8.230 nan 0.000 0.491 61 A N 1.281 124.125 122.820 0.040 0.000 2.125 61 A HA -0.160 4.166 4.320 0.010 0.000 0.219 61 A C 1.917 179.531 177.584 0.050 0.000 1.156 61 A CA 1.827 53.887 52.037 0.037 0.000 0.671 61 A CB -0.229 18.779 19.000 0.012 0.000 0.794 61 A HN 0.927 nan 8.150 nan 0.000 0.459 62 E N -0.977 119.255 120.200 0.053 0.000 2.482 62 E HA -0.031 4.325 4.350 0.010 0.000 0.196 62 E C 1.070 177.721 176.600 0.086 0.000 1.047 62 E CA 0.350 56.782 56.400 0.054 0.000 0.869 62 E CB -0.147 29.579 29.700 0.044 0.000 0.836 62 E HN 0.371 nan 8.360 nan 0.000 0.520 63 L N 0.672 121.973 121.223 0.130 0.000 2.509 63 L HA 0.244 4.590 4.340 0.010 0.000 0.222 63 L C 2.254 179.309 176.870 0.308 0.000 1.123 63 L CA 0.860 55.844 54.840 0.240 0.000 0.856 63 L CB -0.550 41.666 42.059 0.260 0.000 0.985 63 L HN 0.260 nan 8.230 nan 0.000 0.456 64 A N -0.369 122.574 122.820 0.205 0.000 1.884 64 A HA -0.301 4.025 4.320 0.010 0.000 0.219 64 A C 2.326 180.017 177.584 0.178 0.000 1.197 64 A CA 2.189 54.354 52.037 0.214 0.000 0.637 64 A CB -0.565 18.506 19.000 0.117 0.000 0.827 64 A HN 0.460 nan 8.150 nan 0.000 0.450 65 E N -0.594 119.648 120.200 0.070 0.000 2.153 65 E HA -0.205 4.151 4.350 0.010 0.000 0.194 65 E C 1.958 178.524 176.600 -0.058 0.000 0.988 65 E CA 1.246 57.635 56.400 -0.020 0.000 0.811 65 E CB -0.092 29.561 29.700 -0.078 0.000 0.746 65 E HN 0.787 nan 8.360 nan 0.000 0.466 66 E N -0.694 119.452 120.200 -0.090 0.000 2.110 66 E HA -0.163 4.193 4.350 0.010 0.000 0.193 66 E C 1.134 177.411 176.600 -0.538 0.000 0.988 66 E CA 0.943 57.129 56.400 -0.356 0.000 0.804 66 E CB -0.007 29.354 29.700 -0.565 0.000 0.745 66 E HN 0.293 nan 8.360 nan 0.000 0.458 67 F N 0.031 119.998 119.950 0.028 0.000 2.664 67 F HA 0.212 4.745 4.527 0.010 0.000 0.303 67 F C 1.543 177.338 175.800 -0.009 0.000 1.092 67 F CA -0.175 57.835 58.000 0.018 0.000 1.305 67 F CB 0.152 39.177 39.000 0.043 0.000 1.054 67 F HN -0.062 nan 8.300 nan 0.000 0.565 68 L N 0.220 121.514 121.223 0.118 0.000 1.989 68 L HA -0.258 4.088 4.340 0.010 0.000 0.211 68 L C 2.630 179.515 176.870 0.024 0.000 1.071 68 L CA 1.882 56.777 54.840 0.092 0.000 0.749 68 L CB -0.313 41.795 42.059 0.081 0.000 0.890 68 L HN 0.263 nan 8.230 nan 0.000 0.431 69 E N -0.276 119.930 120.200 0.010 0.000 2.021 69 E HA -0.254 4.102 4.350 0.010 0.000 0.200 69 E C 2.143 178.745 176.600 0.003 0.000 1.015 69 E CA 1.967 58.371 56.400 0.007 0.000 0.824 69 E CB -0.001 29.693 29.700 -0.010 0.000 0.762 69 E HN 0.350 nan 8.360 nan 0.000 0.454 70 S N -0.188 115.520 115.700 0.014 0.000 2.392 70 S HA -0.195 4.281 4.470 0.010 0.000 0.232 70 S C 1.978 176.563 174.600 -0.025 0.000 1.041 70 S CA 1.393 59.608 58.200 0.026 0.000 1.026 70 S CB -0.258 63.003 63.200 0.103 0.000 0.845 70 S HN 0.185 nan 8.310 nan 0.000 0.465 71 V N 1.776 121.630 119.914 -0.099 0.000 2.302 71 V HA -0.052 4.074 4.120 0.010 0.000 0.243 71 V C 2.114 178.098 176.094 -0.184 0.000 1.036 71 V CA 1.264 63.410 62.300 -0.258 0.000 1.020 71 V CB -0.687 30.727 31.823 -0.682 0.000 0.657 71 V HN 0.431 nan 8.190 nan 0.000 0.453 72 L N 0.537 121.691 121.223 -0.114 0.000 2.261 72 L HA -0.194 4.152 4.340 0.010 0.000 0.216 72 L C 2.659 179.537 176.870 0.013 0.000 1.114 72 L CA 1.671 56.491 54.840 -0.033 0.000 0.777 72 L CB -0.699 41.375 42.059 0.026 0.000 0.910 72 L HN 0.464 nan 8.230 nan 0.000 0.440 73 S N 0.383 116.100 115.700 0.028 0.000 2.399 73 S HA -0.147 4.329 4.470 0.010 0.000 0.231 73 S C 1.755 176.409 174.600 0.089 0.000 1.022 73 S CA 0.928 59.182 58.200 0.090 0.000 0.983 73 S CB -0.076 63.151 63.200 0.045 0.000 0.803 73 S HN 0.294 nan 8.310 nan 0.000 0.480 74 L N 1.562 122.790 121.223 0.009 0.000 2.622 74 L HA 0.281 4.627 4.340 0.010 0.000 0.233 74 L C 2.387 179.238 176.870 -0.031 0.000 1.156 74 L CA 0.923 55.759 54.840 -0.006 0.000 0.866 74 L CB -0.850 41.184 42.059 -0.041 0.000 0.980 74 L HN 0.404 nan 8.230 nan 0.000 0.448 75 A N -1.686 121.090 122.820 -0.072 0.000 2.172 75 A HA -0.149 4.177 4.320 0.010 0.000 0.216 75 A C 1.807 179.213 177.584 -0.297 0.000 1.154 75 A CA 1.085 53.013 52.037 -0.183 0.000 0.701 75 A CB -0.608 18.250 19.000 -0.237 0.000 0.789 75 A HN 0.489 nan 8.150 nan 0.000 0.465 76 H N -0.935 118.125 119.070 -0.017 0.000 2.586 76 H HA 0.091 4.653 4.556 0.009 0.000 0.273 76 H C -0.278 175.042 175.328 -0.015 0.000 0.997 76 H CA -0.196 55.844 56.048 -0.014 0.000 1.177 76 H CB -0.031 29.724 29.762 -0.012 0.000 1.471 76 H HN 0.576 nan 8.280 nan 0.000 0.538 77 D N 0.567 121.000 120.400 0.054 0.000 2.390 77 D HA -0.072 4.574 4.640 0.010 0.000 0.236 77 D C 1.375 177.687 176.300 0.019 0.000 1.189 77 D CA 0.473 54.491 54.000 0.031 0.000 0.887 77 D CB 1.070 41.873 40.800 0.005 0.000 1.198 77 D HN 0.139 nan 8.370 nan 0.000 0.444 78 S N 1.826 117.535 115.700 0.015 0.000 2.496 78 S HA -0.072 4.404 4.470 0.010 0.000 0.224 78 S C 0.792 175.391 174.600 -0.001 0.000 0.996 78 S CA -0.311 57.894 58.200 0.009 0.000 0.927 78 S CB -0.135 63.070 63.200 0.009 0.000 0.774 78 S HN 0.528 nan 8.310 nan 0.000 0.524 79 N N 1.663 120.360 118.700 -0.004 0.000 2.434 79 N HA 0.200 4.946 4.740 0.010 0.000 0.272 79 N C 1.044 176.546 175.510 -0.014 0.000 1.040 79 N CA -0.177 52.868 53.050 -0.009 0.000 0.956 79 N CB 1.237 39.718 38.487 -0.010 0.000 1.108 79 N HN 0.457 nan 8.380 nan 0.000 0.481 80 M N 2.156 121.746 119.600 -0.015 0.000 2.296 80 M HA 0.023 4.508 4.480 0.010 0.000 0.265 80 M C 1.001 177.288 176.300 -0.020 0.000 1.064 80 M CA 1.032 56.320 55.300 -0.020 0.000 1.109 80 M CB -0.082 32.507 32.600 -0.019 0.000 1.396 80 M HN 0.285 nan 8.290 nan 0.000 0.430 81 E N 1.403 121.592 120.200 -0.018 0.000 2.077 81 E HA -0.094 4.261 4.350 0.010 0.000 0.193 81 E C 2.486 179.074 176.600 -0.020 0.000 0.989 81 E CA 1.338 57.728 56.400 -0.018 0.000 0.800 81 E CB -0.691 28.999 29.700 -0.017 0.000 0.746 81 E HN 0.504 nan 8.360 nan 0.000 0.452 82 V N 1.351 121.252 119.914 -0.021 0.000 2.287 82 V HA -0.270 3.856 4.120 0.010 0.000 0.248 82 V C 2.459 178.536 176.094 -0.027 0.000 1.053 82 V CA 1.949 64.234 62.300 -0.025 0.000 1.027 82 V CB -0.473 31.336 31.823 -0.023 0.000 0.646 82 V HN 0.178 nan 8.190 nan 0.000 0.447 83 R N -0.139 120.343 120.500 -0.029 0.000 2.096 83 R HA -0.127 4.219 4.340 0.010 0.000 0.235 83 R C 2.404 178.688 176.300 -0.028 0.000 1.127 83 R CA 1.298 57.376 56.100 -0.038 0.000 0.968 83 R CB -0.264 30.008 30.300 -0.046 0.000 0.861 83 R HN 0.498 nan 8.270 nan 0.000 0.440 84 K N -0.005 120.382 120.400 -0.022 0.000 2.211 84 K HA -0.186 4.140 4.320 0.010 0.000 0.203 84 K C 2.074 178.673 176.600 -0.002 0.000 1.050 84 K CA 1.002 57.281 56.287 -0.014 0.000 0.945 84 K CB 0.028 32.519 32.500 -0.015 0.000 0.732 84 K HN 0.004 nan 8.250 nan 0.000 0.451 85 Q N 0.954 120.753 119.800 -0.003 0.000 2.123 85 Q HA -0.070 4.276 4.340 0.010 0.000 0.199 85 Q C 1.818 177.844 176.000 0.043 0.000 0.966 85 Q CA 1.155 56.965 55.803 0.011 0.000 0.845 85 Q CB 0.001 28.734 28.738 -0.008 0.000 0.907 85 Q HN 0.040 nan 8.270 nan 0.000 0.439 86 V N -0.523 119.403 119.914 0.020 0.000 2.515 86 V HA -0.188 3.938 4.120 0.010 0.000 0.250 86 V C 2.191 178.342 176.094 0.095 0.000 1.058 86 V CA 1.325 63.648 62.300 0.040 0.000 1.064 86 V CB -0.482 31.328 31.823 -0.022 0.000 0.675 86 V HN 0.186 nan 8.190 nan 0.000 0.461 87 V N 0.500 120.442 119.914 0.047 0.000 2.295 87 V HA -0.268 3.858 4.120 0.010 0.000 0.246 87 V C 2.754 178.882 176.094 0.057 0.000 1.049 87 V CA 2.105 64.428 62.300 0.038 0.000 1.024 87 V CB -1.130 30.695 31.823 0.004 0.000 0.648 87 V HN 0.559 nan 8.190 nan 0.000 0.447 88 A N -0.576 122.277 122.820 0.055 0.000 1.908 88 A HA -0.275 4.051 4.320 0.010 0.000 0.218 88 A C 2.134 179.753 177.584 0.058 0.000 1.181 88 A CA 2.209 54.271 52.037 0.042 0.000 0.627 88 A CB -0.778 18.242 19.000 0.034 0.000 0.818 88 A HN 0.547 nan 8.150 nan 0.000 0.445 89 F N 0.607 120.545 119.950 -0.021 0.000 2.102 89 F HA -0.166 4.366 4.527 0.009 0.000 0.298 89 F C 2.236 178.032 175.800 -0.007 0.000 1.105 89 F CA 2.063 60.054 58.000 -0.014 0.000 1.239 89 F CB -0.172 38.821 39.000 -0.011 0.000 0.991 89 F HN 0.036 nan 8.300 nan 0.000 0.474 90 V N 0.476 120.518 119.914 0.213 0.000 2.407 90 V HA -0.306 3.820 4.120 0.010 0.000 0.248 90 V C 2.321 178.408 176.094 -0.012 0.000 1.055 90 V CA 2.204 64.572 62.300 0.114 0.000 1.049 90 V CB -0.806 31.090 31.823 0.122 0.000 0.662 90 V HN 0.466 nan 8.190 nan 0.000 0.455 91 E N -0.028 120.162 120.200 -0.015 0.000 2.077 91 E HA -0.323 4.033 4.350 0.010 0.000 0.193 91 E C 2.226 178.778 176.600 -0.080 0.000 0.989 91 E CA 1.577 57.958 56.400 -0.031 0.000 0.800 91 E CB -0.103 29.588 29.700 -0.015 0.000 0.746 91 E HN 0.553 nan 8.360 nan 0.000 0.452 92 Q N 0.359 120.076 119.800 -0.138 0.000 2.050 92 Q HA -0.119 4.227 4.340 0.010 0.000 0.202 92 Q C 2.140 178.007 176.000 -0.222 0.000 0.980 92 Q CA 1.756 57.445 55.803 -0.189 0.000 0.840 92 Q CB -0.398 28.181 28.738 -0.265 0.000 0.898 92 Q HN 0.257 nan 8.270 nan 0.000 0.424 93 V N -0.437 119.298 119.914 -0.299 0.000 2.324 93 V HA -0.361 3.764 4.120 0.010 0.000 0.250 93 V C 2.249 178.263 176.094 -0.135 0.000 1.060 93 V CA 1.935 64.094 62.300 -0.234 0.000 1.042 93 V CB -0.641 31.084 31.823 -0.163 0.000 0.650 93 V HN 0.519 nan 8.190 nan 0.000 0.450 94 C N -0.849 118.391 119.300 -0.101 0.000 2.500 94 C HA 0.011 4.477 4.460 0.010 0.000 0.273 94 C C 2.492 177.431 174.990 -0.086 0.000 1.428 94 C CA 0.190 59.159 59.018 -0.082 0.000 1.766 94 C CB -1.157 26.557 27.740 -0.042 0.000 1.817 94 C HN 0.541 nan 8.230 nan 0.000 0.543 95 K N 0.818 121.166 120.400 -0.088 0.000 2.166 95 K HA 0.012 4.338 4.320 0.010 0.000 0.201 95 K C 1.780 178.333 176.600 -0.078 0.000 1.052 95 K CA 1.338 57.581 56.287 -0.073 0.000 0.969 95 K CB 0.089 32.550 32.500 -0.066 0.000 0.761 95 K HN 0.500 nan 8.250 nan 0.000 0.459 96 V N -2.854 117.004 119.914 -0.094 0.000 3.604 96 V HA 0.290 4.416 4.120 0.010 0.000 0.277 96 V C 0.498 176.539 176.094 -0.089 0.000 1.399 96 V CA 0.035 62.285 62.300 -0.083 0.000 1.034 96 V CB 0.430 32.205 31.823 -0.080 0.000 0.824 96 V HN -0.042 nan 8.190 nan 0.000 0.439 97 K N 0.451 120.784 120.400 -0.111 0.000 3.209 97 K HA 0.391 4.717 4.320 0.010 0.000 0.202 97 K C 0.779 177.286 176.600 -0.154 0.000 1.109 97 K CA 0.221 56.443 56.287 -0.109 0.000 0.968 97 K CB 1.327 33.779 32.500 -0.081 0.000 0.732 97 K HN 0.164 nan 8.250 nan 0.000 0.450 98 V N 1.080 120.859 119.914 -0.225 0.000 2.764 98 V HA -0.287 3.839 4.120 0.010 0.000 0.261 98 V C 1.221 176.975 176.094 -0.568 0.000 1.108 98 V CA 2.130 64.215 62.300 -0.358 0.000 1.129 98 V CB -0.006 31.568 31.823 -0.416 0.000 0.701 98 V HN 0.410 nan 8.190 nan 0.000 0.495 99 E N 0.226 120.155 120.200 -0.452 0.000 2.204 99 E HA -0.117 4.238 4.350 0.010 0.000 0.194 99 E C 1.788 178.375 176.600 -0.022 0.000 0.989 99 E CA 1.189 57.411 56.400 -0.297 0.000 0.824 99 E CB -0.272 29.381 29.700 -0.078 0.000 0.756 99 E HN 0.624 nan 8.360 nan 0.000 0.477 100 L N 0.569 121.798 121.223 0.010 0.000 2.591 100 L HA 0.135 4.481 4.340 0.010 0.000 0.228 100 L C 2.009 178.997 176.870 0.197 0.000 1.133 100 L CA -0.103 54.860 54.840 0.205 0.000 0.880 100 L CB -0.199 41.913 42.059 0.089 0.000 1.033 100 L HN 0.167 nan 8.230 nan 0.000 0.450 101 L N 1.309 122.562 121.223 0.050 0.000 2.051 101 L HA -0.188 4.157 4.340 0.010 0.000 0.214 101 L C -0.351 176.556 176.870 0.061 0.000 1.076 101 L CA 1.941 56.808 54.840 0.045 0.000 0.758 101 L CB -0.846 41.226 42.059 0.022 0.000 0.890 101 L HN 0.192 nan 8.230 nan 0.000 0.433 102 P HA -0.159 nan 4.420 nan 0.000 0.216 102 P C 0.703 177.902 177.300 -0.169 0.000 1.150 102 P CA 1.676 64.714 63.100 -0.103 0.000 0.837 102 P CB -0.135 31.430 31.700 -0.225 0.000 0.786 103 H N -2.128 116.976 119.070 0.057 0.000 2.555 103 H HA 0.043 4.606 4.556 0.011 0.000 0.269 103 H C 1.434 176.798 175.328 0.059 0.000 0.988 103 H CA 0.801 56.882 56.048 0.055 0.000 1.178 103 H CB -0.347 29.448 29.762 0.055 0.000 1.373 103 H HN 0.111 nan 8.280 nan 0.000 0.588 104 V N -3.218 116.785 119.914 0.147 0.000 3.562 104 V HA 0.120 4.246 4.120 0.010 0.000 0.270 104 V C 1.750 177.885 176.094 0.068 0.000 1.418 104 V CA -0.090 62.281 62.300 0.118 0.000 1.033 104 V CB -0.217 31.689 31.823 0.139 0.000 0.820 104 V HN 0.137 nan 8.190 nan 0.000 0.441 105 I N 2.569 123.169 120.570 0.050 0.000 2.530 105 I HA -0.121 4.055 4.170 0.010 0.000 0.257 105 I C 2.125 178.248 176.117 0.010 0.000 1.179 105 I CA 1.404 62.720 61.300 0.027 0.000 1.440 105 I CB -0.700 37.315 38.000 0.026 0.000 1.087 105 I HN 0.350 nan 8.210 nan 0.000 0.440 106 N N -0.286 118.423 118.700 0.015 0.000 2.270 106 N HA -0.073 4.673 4.740 0.010 0.000 0.181 106 N C 1.938 177.445 175.510 -0.004 0.000 1.016 106 N CA 1.274 54.327 53.050 0.005 0.000 0.870 106 N CB 0.082 38.580 38.487 0.018 0.000 0.979 106 N HN 0.251 nan 8.380 nan 0.000 0.431 107 V N 1.089 121.004 119.914 0.003 0.000 2.407 107 V HA -0.163 3.963 4.120 0.010 0.000 0.248 107 V C 2.469 178.540 176.094 -0.039 0.000 1.055 107 V CA 1.036 63.322 62.300 -0.024 0.000 1.049 107 V CB -0.398 31.420 31.823 -0.008 0.000 0.662 107 V HN 0.032 nan 8.190 nan 0.000 0.455 108 V N -0.404 119.496 119.914 -0.023 0.000 2.255 108 V HA -0.289 3.837 4.120 0.010 0.000 0.247 108 V C 2.660 178.715 176.094 -0.064 0.000 1.051 108 V CA 2.520 64.797 62.300 -0.040 0.000 1.018 108 V CB -0.842 30.965 31.823 -0.027 0.000 0.641 108 V HN 0.614 nan 8.190 nan 0.000 0.445 109 S N 0.315 115.979 115.700 -0.059 0.000 2.359 109 S HA -0.283 4.192 4.470 0.010 0.000 0.224 109 S C 2.125 176.684 174.600 -0.067 0.000 1.035 109 S CA 2.520 60.677 58.200 -0.071 0.000 1.018 109 S CB -0.385 62.780 63.200 -0.058 0.000 0.876 109 S HN 0.665 nan 8.310 nan 0.000 0.448 110 M N 0.300 119.867 119.600 -0.055 0.000 2.175 110 M HA 0.089 4.574 4.480 0.010 0.000 0.264 110 M C 1.796 178.053 176.300 -0.071 0.000 1.063 110 M CA 1.681 56.949 55.300 -0.054 0.000 1.119 110 M CB -0.600 31.974 32.600 -0.044 0.000 1.377 110 M HN 0.210 nan 8.290 nan 0.000 0.415 111 L N 0.407 121.581 121.223 -0.082 0.000 2.456 111 L HA -0.007 4.339 4.340 0.010 0.000 0.224 111 L C 2.092 178.914 176.870 -0.081 0.000 1.148 111 L CA 0.483 55.272 54.840 -0.085 0.000 0.825 111 L CB -0.451 41.557 42.059 -0.084 0.000 0.937 111 L HN 0.446 nan 8.230 nan 0.000 0.450 112 L N -0.669 120.501 121.223 -0.088 0.000 2.552 112 L HA -0.057 4.289 4.340 0.010 0.000 0.227 112 L C 1.814 178.634 176.870 -0.083 0.000 1.146 112 L CA 0.617 55.396 54.840 -0.101 0.000 0.858 112 L CB -0.107 41.875 42.059 -0.128 0.000 0.969 112 L HN 0.198 nan 8.230 nan 0.000 0.451 113 R N -0.725 119.733 120.500 -0.069 0.000 2.507 113 R HA 0.097 4.443 4.340 0.010 0.000 0.298 113 R C -0.102 176.170 176.300 -0.047 0.000 0.999 113 R CA -0.272 55.795 56.100 -0.054 0.000 1.082 113 R CB 0.087 30.360 30.300 -0.045 0.000 1.246 113 R HN 0.175 nan 8.270 nan 0.000 0.553 114 D N 0.134 120.502 120.400 -0.053 0.000 2.362 114 D HA -0.022 4.623 4.640 0.010 0.000 0.238 114 D C 0.974 177.252 176.300 -0.037 0.000 1.212 114 D CA 0.278 54.250 54.000 -0.046 0.000 0.902 114 D CB 0.767 41.536 40.800 -0.052 0.000 1.180 114 D HN -0.089 nan 8.370 nan 0.000 0.445 115 N N 0.103 118.785 118.700 -0.029 0.000 2.415 115 N HA -0.053 4.693 4.740 0.010 0.000 0.176 115 N C -0.080 175.416 175.510 -0.024 0.000 1.042 115 N CA 0.224 53.260 53.050 -0.023 0.000 0.902 115 N CB 0.097 38.574 38.487 -0.016 0.000 0.986 115 N HN 0.221 nan 8.380 nan 0.000 0.447 116 S N -0.032 115.652 115.700 -0.026 0.000 2.475 116 S HA 0.524 4.999 4.470 0.010 0.000 0.281 116 S C 1.107 175.689 174.600 -0.029 0.000 1.198 116 S CA -0.508 57.677 58.200 -0.025 0.000 1.063 116 S CB 1.463 64.648 63.200 -0.024 0.000 0.972 116 S HN 0.251 nan 8.310 nan 0.000 0.486 117 A N 4.631 127.435 122.820 -0.026 0.000 1.898 117 A HA -0.084 4.242 4.320 0.010 0.000 0.216 117 A C 2.063 179.630 177.584 -0.028 0.000 1.181 117 A CA 1.407 53.427 52.037 -0.028 0.000 0.620 117 A CB -0.810 18.176 19.000 -0.022 0.000 0.819 117 A HN 0.941 nan 8.150 nan 0.000 0.442 118 Q N -0.414 119.373 119.800 -0.023 0.000 2.152 118 Q HA -0.156 4.190 4.340 0.010 0.000 0.206 118 Q C 2.120 178.104 176.000 -0.026 0.000 0.985 118 Q CA 1.767 57.557 55.803 -0.021 0.000 0.863 118 Q CB -0.427 28.300 28.738 -0.017 0.000 0.904 118 Q HN 0.524 nan 8.270 nan 0.000 0.422 119 V N 0.841 120.736 119.914 -0.031 0.000 2.307 119 V HA -0.247 3.879 4.120 0.010 0.000 0.245 119 V C 2.135 178.201 176.094 -0.046 0.000 1.045 119 V CA 1.512 63.791 62.300 -0.036 0.000 1.024 119 V CB -0.431 31.368 31.823 -0.040 0.000 0.651 119 V HN 0.338 nan 8.190 nan 0.000 0.449 120 I N -0.339 120.201 120.570 -0.051 0.000 2.163 120 I HA -0.280 3.896 4.170 0.010 0.000 0.243 120 I C 2.593 178.670 176.117 -0.066 0.000 1.085 120 I CA 1.710 62.971 61.300 -0.066 0.000 1.347 120 I CB -0.464 37.496 38.000 -0.066 0.000 1.044 120 I HN 0.261 nan 8.210 nan 0.000 0.408 121 K N 0.242 120.613 120.400 -0.049 0.000 2.103 121 K HA -0.255 4.071 4.320 0.010 0.000 0.207 121 K C 2.258 178.836 176.600 -0.037 0.000 1.048 121 K CA 1.459 57.721 56.287 -0.041 0.000 0.930 121 K CB -0.203 32.282 32.500 -0.025 0.000 0.716 121 K HN 0.095 nan 8.250 nan 0.000 0.444 122 R N 1.152 121.632 120.500 -0.033 0.000 2.075 122 R HA -0.082 4.264 4.340 0.010 0.000 0.232 122 R C 1.922 178.201 176.300 -0.035 0.000 1.126 122 R CA 1.221 57.305 56.100 -0.026 0.000 0.963 122 R CB -0.578 29.709 30.300 -0.022 0.000 0.858 122 R HN -0.051 nan 8.270 nan 0.000 0.435 123 V N 0.930 120.812 119.914 -0.054 0.000 2.295 123 V HA -0.245 3.881 4.120 0.010 0.000 0.246 123 V C 2.348 178.380 176.094 -0.104 0.000 1.049 123 V CA 2.094 64.351 62.300 -0.072 0.000 1.024 123 V CB -0.471 31.299 31.823 -0.090 0.000 0.648 123 V HN 0.314 nan 8.190 nan 0.000 0.447 124 I N -0.255 120.237 120.570 -0.130 0.000 2.151 124 I HA -0.365 3.811 4.170 0.010 0.000 0.243 124 I C 2.738 178.811 176.117 -0.073 0.000 1.080 124 I CA 1.830 63.016 61.300 -0.189 0.000 1.339 124 I CB -0.470 37.438 38.000 -0.154 0.000 1.039 124 I HN 0.406 nan 8.210 nan 0.000 0.409 125 Q N 0.523 120.312 119.800 -0.017 0.000 2.061 125 Q HA -0.208 4.137 4.340 0.010 0.000 0.204 125 Q C 2.467 178.495 176.000 0.046 0.000 0.984 125 Q CA 1.875 57.697 55.803 0.032 0.000 0.846 125 Q CB -0.339 28.410 28.738 0.017 0.000 0.902 125 Q HN 0.596 nan 8.270 nan 0.000 0.421 126 A N 0.232 123.061 122.820 0.015 0.000 1.972 126 A HA -0.189 4.136 4.320 0.010 0.000 0.219 126 A C 2.253 179.869 177.584 0.053 0.000 1.169 126 A CA 1.217 53.268 52.037 0.023 0.000 0.635 126 A CB -0.868 18.134 19.000 0.003 0.000 0.810 126 A HN 0.519 nan 8.150 nan 0.000 0.446 127 C N -0.841 118.484 119.300 0.041 0.000 2.419 127 C HA 0.021 4.487 4.460 0.010 0.000 0.283 127 C C 2.872 178.077 174.990 0.359 0.000 1.373 127 C CA 0.251 59.336 59.018 0.111 0.000 1.781 127 C CB -1.679 25.963 27.740 -0.165 0.000 1.886 127 C HN 0.719 nan 8.230 nan 0.000 0.520 128 G N 1.358 110.361 108.800 0.338 0.000 2.459 128 G HA2 -0.266 3.700 3.960 0.010 0.000 0.217 128 G HA3 -0.266 3.700 3.960 0.010 0.000 0.217 128 G C 1.801 176.804 174.900 0.172 0.000 1.183 128 G CA 1.591 46.861 45.100 0.283 0.000 0.776 128 G HN 0.647 nan 8.290 nan 0.000 0.552 129 S N 0.381 116.147 115.700 0.111 0.000 2.395 129 S HA 0.072 4.547 4.470 0.010 0.000 0.225 129 S C 2.362 176.993 174.600 0.053 0.000 1.027 129 S CA 0.824 59.057 58.200 0.055 0.000 0.965 129 S CB -0.315 62.900 63.200 0.025 0.000 0.812 129 S HN 0.341 nan 8.310 nan 0.000 0.482 130 I N 0.390 121.011 120.570 0.085 0.000 2.163 130 I HA -0.187 3.989 4.170 0.010 0.000 0.243 130 I C 2.565 178.743 176.117 0.103 0.000 1.085 130 I CA 2.042 63.387 61.300 0.075 0.000 1.347 130 I CB -0.482 37.566 38.000 0.079 0.000 1.044 130 I HN 0.317 nan 8.210 nan 0.000 0.408 131 Y N 1.734 122.081 120.300 0.078 0.000 2.200 131 Y HA -0.306 4.249 4.550 0.008 0.000 0.290 131 Y C 2.684 178.591 175.900 0.011 0.000 1.137 131 Y CA 1.968 60.110 58.100 0.069 0.000 1.163 131 Y CB -0.066 38.477 38.460 0.137 0.000 0.988 131 Y HN -0.024 nan 8.280 nan 0.000 0.518 132 K N 0.210 120.566 120.400 -0.073 0.000 2.002 132 K HA -0.208 4.118 4.320 0.010 0.000 0.209 132 K C 1.823 178.268 176.600 -0.258 0.000 1.048 132 K CA 1.889 58.048 56.287 -0.213 0.000 0.930 132 K CB -0.226 32.215 32.500 -0.098 0.000 0.714 132 K HN 0.304 nan 8.250 nan 0.000 0.438 133 N N 0.203 118.819 118.700 -0.139 0.000 2.120 133 N HA -0.123 4.623 4.740 0.010 0.000 0.188 133 N C 1.856 177.318 175.510 -0.079 0.000 1.024 133 N CA 1.462 54.446 53.050 -0.110 0.000 0.852 133 N CB -0.643 37.805 38.487 -0.065 0.000 1.003 133 N HN 0.427 nan 8.380 nan 0.000 0.424 134 G N 1.575 110.331 108.800 -0.073 0.000 2.421 134 G HA2 -0.206 3.760 3.960 0.010 0.000 0.216 134 G HA3 -0.206 3.760 3.960 0.010 0.000 0.216 134 G C 1.638 176.534 174.900 -0.007 0.000 1.171 134 G CA 0.571 45.679 45.100 0.012 0.000 0.775 134 G HN 0.251 nan 8.290 nan 0.000 0.543 135 L N 0.465 121.546 121.223 -0.237 0.000 2.017 135 L HA -0.079 4.267 4.340 0.010 0.000 0.208 135 L C 2.972 179.726 176.870 -0.193 0.000 1.073 135 L CA 2.127 56.821 54.840 -0.243 0.000 0.745 135 L CB -0.622 41.135 42.059 -0.503 0.000 0.894 135 L HN 0.337 nan 8.230 nan 0.000 0.432 136 Q N -2.005 117.609 119.800 -0.311 0.000 2.170 136 Q HA -0.256 4.090 4.340 0.010 0.000 0.203 136 Q C 2.038 178.025 176.000 -0.021 0.000 0.976 136 Q CA 2.023 57.658 55.803 -0.281 0.000 0.858 136 Q CB -0.407 28.104 28.738 -0.378 0.000 0.907 136 Q HN 0.655 nan 8.270 nan 0.000 0.433 137 Y N 1.122 121.369 120.300 -0.088 0.000 2.138 137 Y HA -0.120 4.435 4.550 0.009 0.000 0.286 137 Y C 1.829 177.736 175.900 0.012 0.000 1.115 137 Y CA 1.140 59.227 58.100 -0.022 0.000 1.105 137 Y CB -0.409 38.043 38.460 -0.013 0.000 1.004 137 Y HN -0.058 nan 8.280 nan 0.000 0.494 138 L N 0.321 121.456 121.223 -0.147 0.000 2.043 138 L HA -0.284 4.061 4.340 0.010 0.000 0.212 138 L C 2.760 179.532 176.870 -0.163 0.000 1.075 138 L CA 1.744 56.458 54.840 -0.211 0.000 0.752 138 L CB -1.190 40.895 42.059 0.042 0.000 0.891 138 L HN 0.607 nan 8.230 nan 0.000 0.432 139 C N -2.690 116.573 119.300 -0.061 0.000 2.522 139 C HA 0.089 4.555 4.460 0.010 0.000 0.271 139 C C 2.559 177.518 174.990 -0.053 0.000 1.425 139 C CA 0.089 59.096 59.018 -0.018 0.000 1.751 139 C CB -0.870 26.959 27.740 0.149 0.000 1.775 139 C HN 0.366 nan 8.230 nan 0.000 0.557 140 S N 0.620 116.286 115.700 -0.057 0.000 2.486 140 S HA 0.291 4.767 4.470 0.010 0.000 0.220 140 S C 0.624 175.239 174.600 0.024 0.000 1.011 140 S CA -0.078 58.126 58.200 0.006 0.000 0.921 140 S CB -0.181 63.027 63.200 0.013 0.000 0.785 140 S HN 0.649 nan 8.310 nan 0.000 0.517 141 L N 2.350 123.508 121.223 -0.108 0.000 2.416 141 L HA 0.233 4.579 4.340 0.010 0.000 0.272 141 L C 0.090 176.943 176.870 -0.029 0.000 1.161 141 L CA 0.297 55.066 54.840 -0.118 0.000 0.845 141 L CB 0.223 42.143 42.059 -0.231 0.000 1.119 141 L HN 0.145 nan 8.230 nan 0.000 0.464 142 M N 3.363 122.900 119.600 -0.104 0.000 2.113 142 M HA 0.174 4.660 4.480 0.010 0.000 0.352 142 M C 0.037 176.267 176.300 -0.118 0.000 1.170 142 M CA -0.146 55.031 55.300 -0.205 0.000 1.053 142 M CB 0.741 33.145 32.600 -0.327 0.000 1.601 142 M HN 0.566 nan 8.290 nan 0.000 0.459 143 E N 1.625 121.773 120.200 -0.087 0.000 2.246 143 E HA -0.136 4.219 4.350 0.010 0.000 0.211 143 E C -2.160 174.414 176.600 -0.044 0.000 1.278 143 E CA -0.337 56.029 56.400 -0.057 0.000 0.694 143 E CB -1.357 28.309 29.700 -0.056 0.000 1.166 143 E HN 0.504 nan 8.360 nan 0.000 0.370 144 P HA 0.013 nan 4.420 nan 0.000 0.267 144 P C 0.708 178.004 177.300 -0.007 0.000 1.200 144 P CA 0.432 63.510 63.100 -0.037 0.000 0.772 144 P CB 0.751 32.420 31.700 -0.051 0.000 0.855 145 G N 1.524 110.329 108.800 0.009 0.000 2.588 145 G HA2 0.016 3.982 3.960 0.010 0.000 0.278 145 G HA3 0.016 3.982 3.960 0.010 0.000 0.278 145 G C 0.601 175.522 174.900 0.035 0.000 1.307 145 G CA -0.361 44.754 45.100 0.023 0.000 1.016 145 G HN 0.437 nan 8.290 nan 0.000 0.503 146 D N -0.883 119.539 120.400 0.037 0.000 2.269 146 D HA -0.071 4.575 4.640 0.010 0.000 0.208 146 D C 2.377 178.706 176.300 0.048 0.000 0.963 146 D CA 0.999 55.025 54.000 0.043 0.000 0.864 146 D CB 0.276 41.097 40.800 0.036 0.000 0.936 146 D HN 0.247 nan 8.370 nan 0.000 0.505 147 S N 0.028 115.754 115.700 0.042 0.000 2.395 147 S HA -0.022 4.454 4.470 0.010 0.000 0.225 147 S C 2.007 176.642 174.600 0.059 0.000 1.027 147 S CA 0.976 59.193 58.200 0.029 0.000 0.965 147 S CB 0.117 63.324 63.200 0.010 0.000 0.812 147 S HN 0.252 nan 8.310 nan 0.000 0.482 148 A N 1.192 124.060 122.820 0.080 0.000 1.873 148 A HA -0.101 4.225 4.320 0.010 0.000 0.215 148 A C 2.026 179.703 177.584 0.155 0.000 1.186 148 A CA 1.754 53.858 52.037 0.111 0.000 0.616 148 A CB -0.866 18.166 19.000 0.053 0.000 0.823 148 A HN 0.696 nan 8.150 nan 0.000 0.442 149 E N -0.806 119.473 120.200 0.133 0.000 2.058 149 E HA -0.311 4.045 4.350 0.010 0.000 0.194 149 E C 2.209 178.931 176.600 0.203 0.000 0.997 149 E CA 1.613 58.124 56.400 0.185 0.000 0.801 149 E CB -0.134 29.641 29.700 0.125 0.000 0.746 149 E HN 0.583 nan 8.360 nan 0.000 0.450 150 Q N 0.809 120.683 119.800 0.124 0.000 2.084 150 Q HA -0.132 4.214 4.340 0.010 0.000 0.202 150 Q C 1.828 177.879 176.000 0.086 0.000 0.978 150 Q CA 2.235 58.090 55.803 0.086 0.000 0.844 150 Q CB -0.622 28.143 28.738 0.046 0.000 0.898 150 Q HN 0.310 nan 8.270 nan 0.000 0.426 151 A N 0.376 123.259 122.820 0.105 0.000 1.902 151 A HA -0.175 4.151 4.320 0.010 0.000 0.217 151 A C 2.049 179.716 177.584 0.139 0.000 1.181 151 A CA 1.367 53.465 52.037 0.102 0.000 0.623 151 A CB -1.566 17.508 19.000 0.124 0.000 0.818 151 A HN 0.791 nan 8.150 nan 0.000 0.443 152 W N 1.283 122.613 121.300 0.050 0.000 2.350 152 W HA -0.190 4.474 4.660 0.006 0.000 0.289 152 W C 1.313 177.865 176.519 0.054 0.000 1.215 152 W CA 1.711 59.088 57.345 0.053 0.000 1.236 152 W CB -0.239 29.265 29.460 0.072 0.000 1.130 152 W HN 0.408 nan 8.180 nan 0.000 0.541 153 N N 0.919 119.583 118.700 -0.060 0.000 2.171 153 N HA -0.170 4.576 4.740 0.010 0.000 0.184 153 N C 1.633 177.036 175.510 -0.177 0.000 1.021 153 N CA 1.637 54.598 53.050 -0.148 0.000 0.854 153 N CB -0.764 37.721 38.487 -0.004 0.000 0.994 153 N HN 0.139 nan 8.380 nan 0.000 0.426 154 I N 1.481 121.990 120.570 -0.102 0.000 2.361 154 I HA -0.153 4.023 4.170 0.010 0.000 0.251 154 I C 2.203 178.242 176.117 -0.130 0.000 1.133 154 I CA 0.691 61.938 61.300 -0.088 0.000 1.413 154 I CB -1.018 36.959 38.000 -0.039 0.000 1.073 154 I HN 0.100 nan 8.210 nan 0.000 0.424 155 L N -0.004 121.110 121.223 -0.182 0.000 2.056 155 L HA -0.165 4.181 4.340 0.010 0.000 0.207 155 L C 2.634 179.329 176.870 -0.291 0.000 1.078 155 L CA 1.037 55.775 54.840 -0.171 0.000 0.749 155 L CB -0.484 41.471 42.059 -0.174 0.000 0.901 155 L HN 0.156 nan 8.230 nan 0.000 0.433 156 S N 0.226 115.633 115.700 -0.489 0.000 2.368 156 S HA -0.183 4.293 4.470 0.010 0.000 0.225 156 S C 1.833 176.293 174.600 -0.233 0.000 1.030 156 S CA 1.329 59.281 58.200 -0.414 0.000 0.999 156 S CB -0.355 62.587 63.200 -0.430 0.000 0.844 156 S HN 0.282 nan 8.310 nan 0.000 0.459 157 L N 1.963 123.073 121.223 -0.188 0.000 2.083 157 L HA 0.027 4.372 4.340 0.010 0.000 0.209 157 L C 1.850 178.640 176.870 -0.133 0.000 1.083 157 L CA 1.536 56.298 54.840 -0.130 0.000 0.752 157 L CB -0.578 41.420 42.059 -0.101 0.000 0.899 157 L HN 0.276 nan 8.230 nan 0.000 0.433 158 I N -0.549 119.934 120.570 -0.146 0.000 2.226 158 I HA -0.307 3.869 4.170 0.010 0.000 0.245 158 I C 2.460 178.460 176.117 -0.195 0.000 1.100 158 I CA 1.358 62.559 61.300 -0.165 0.000 1.374 158 I CB -0.407 37.509 38.000 -0.141 0.000 1.057 158 I HN 0.256 nan 8.210 nan 0.000 0.413 159 K N 0.845 121.144 120.400 -0.168 0.000 2.063 159 K HA -0.195 4.131 4.320 0.010 0.000 0.208 159 K C 2.249 178.795 176.600 -0.090 0.000 1.048 159 K CA 1.648 57.871 56.287 -0.107 0.000 0.928 159 K CB -0.265 32.105 32.500 -0.216 0.000 0.713 159 K HN 0.341 nan 8.250 nan 0.000 0.442 160 A N 1.400 124.153 122.820 -0.111 0.000 1.898 160 A HA -0.208 4.118 4.320 0.010 0.000 0.216 160 A C 2.050 179.577 177.584 -0.096 0.000 1.181 160 A CA 1.233 53.217 52.037 -0.089 0.000 0.620 160 A CB -0.425 18.526 19.000 -0.081 0.000 0.819 160 A HN 0.302 nan 8.150 nan 0.000 0.442 161 Q N -0.440 119.289 119.800 -0.118 0.000 2.061 161 Q HA -0.161 4.185 4.340 0.010 0.000 0.204 161 Q C 2.036 177.948 176.000 -0.146 0.000 0.984 161 Q CA 1.746 57.474 55.803 -0.125 0.000 0.846 161 Q CB -0.379 28.275 28.738 -0.140 0.000 0.902 161 Q HN 0.748 nan 8.270 nan 0.000 0.421 162 I N 0.253 120.704 120.570 -0.198 0.000 2.353 162 I HA -0.224 3.952 4.170 0.010 0.000 0.248 162 I C 2.221 178.274 176.117 -0.108 0.000 1.119 162 I CA 0.310 61.479 61.300 -0.219 0.000 1.417 162 I CB -0.187 37.532 38.000 -0.467 0.000 1.078 162 I HN 0.203 nan 8.210 nan 0.000 0.421 163 L N 1.034 122.217 121.223 -0.066 0.000 2.042 163 L HA -0.249 4.096 4.340 0.010 0.000 0.210 163 L C 1.830 178.653 176.870 -0.077 0.000 1.076 163 L CA 2.024 56.834 54.840 -0.051 0.000 0.749 163 L CB -0.845 41.188 42.059 -0.045 0.000 0.893 163 L HN 0.188 nan 8.230 nan 0.000 0.432 164 D N -0.976 119.376 120.400 -0.080 0.000 2.310 164 D HA -0.131 4.515 4.640 0.010 0.000 0.212 164 D C 2.131 178.375 176.300 -0.093 0.000 0.965 164 D CA 0.989 54.943 54.000 -0.078 0.000 0.879 164 D CB -0.039 40.721 40.800 -0.067 0.000 0.921 164 D HN 0.431 nan 8.370 nan 0.000 0.510 165 M N 0.286 119.821 119.600 -0.108 0.000 2.630 165 M HA 0.031 4.517 4.480 0.010 0.000 0.254 165 M C 1.847 178.057 176.300 -0.150 0.000 1.092 165 M CA 0.412 55.642 55.300 -0.116 0.000 1.087 165 M CB -0.071 32.458 32.600 -0.119 0.000 1.453 165 M HN 0.085 nan 8.290 nan 0.000 0.509 166 I N -3.046 117.402 120.570 -0.204 0.000 3.001 166 I HA -0.071 4.105 4.170 0.010 0.000 0.268 166 I C 1.193 177.104 176.117 -0.343 0.000 1.267 166 I CA 1.020 62.097 61.300 -0.371 0.000 1.472 166 I CB -0.374 37.293 38.000 -0.555 0.000 1.089 166 I HN 0.018 nan 8.210 nan 0.000 0.468 167 D N 1.167 121.459 120.400 -0.180 0.000 2.340 167 D HA 0.040 4.686 4.640 0.010 0.000 0.217 167 D C 0.455 176.722 176.300 -0.054 0.000 1.081 167 D CA -0.076 53.871 54.000 -0.087 0.000 0.842 167 D CB -0.080 40.689 40.800 -0.052 0.000 0.934 167 D HN 0.280 nan 8.370 nan 0.000 0.511 168 N N 0.982 119.639 118.700 -0.072 0.000 2.415 168 N HA -0.066 4.680 4.740 0.010 0.000 0.248 168 N C 0.901 176.397 175.510 -0.024 0.000 1.271 168 N CA 0.287 53.308 53.050 -0.048 0.000 0.913 168 N CB 0.812 39.263 38.487 -0.060 0.000 1.129 168 N HN 0.213 nan 8.380 nan 0.000 0.444 169 E N 0.193 120.384 120.200 -0.015 0.000 2.489 169 E HA -0.031 4.325 4.350 0.010 0.000 0.193 169 E C 0.047 176.648 176.600 0.002 0.000 1.057 169 E CA -0.078 56.322 56.400 -0.001 0.000 0.866 169 E CB 0.062 29.760 29.700 -0.003 0.000 0.916 169 E HN 0.368 nan 8.360 nan 0.000 0.500 170 N N 1.510 120.206 118.700 -0.007 0.000 2.419 170 N HA -0.028 4.718 4.740 0.010 0.000 0.264 170 N C -0.170 175.343 175.510 0.004 0.000 1.031 170 N CA -0.056 52.991 53.050 -0.004 0.000 0.951 170 N CB 1.509 39.988 38.487 -0.014 0.000 1.101 170 N HN -0.046 nan 8.380 nan 0.000 0.488 171 D N 3.483 123.894 120.400 0.019 0.000 2.106 171 D HA -0.117 4.529 4.640 0.010 0.000 0.191 171 D C 1.812 178.127 176.300 0.026 0.000 0.997 171 D CA 1.923 55.945 54.000 0.036 0.000 0.834 171 D CB -0.258 40.566 40.800 0.040 0.000 0.956 171 D HN 0.803 nan 8.370 nan 0.000 0.448 172 G N 0.207 109.016 108.800 0.014 0.000 2.442 172 G HA2 -0.223 3.743 3.960 0.010 0.000 0.219 172 G HA3 -0.223 3.743 3.960 0.010 0.000 0.219 172 G C 1.829 176.727 174.900 -0.003 0.000 1.141 172 G CA 0.612 45.718 45.100 0.009 0.000 0.763 172 G HN 0.372 nan 8.290 nan 0.000 0.554 173 I N -0.060 120.500 120.570 -0.016 0.000 2.315 173 I HA -0.124 4.052 4.170 0.010 0.000 0.248 173 I C 3.040 179.129 176.117 -0.045 0.000 1.117 173 I CA 0.764 62.043 61.300 -0.035 0.000 1.404 173 I CB -0.144 37.829 38.000 -0.045 0.000 1.071 173 I HN 0.137 nan 8.210 nan 0.000 0.419 174 R N 0.009 120.485 120.500 -0.040 0.000 2.066 174 R HA -0.104 4.242 4.340 0.010 0.000 0.232 174 R C 2.306 178.587 176.300 -0.033 0.000 1.131 174 R CA 1.867 57.923 56.100 -0.073 0.000 0.955 174 R CB -0.701 29.564 30.300 -0.058 0.000 0.851 174 R HN 0.298 nan 8.270 nan 0.000 0.432 175 T N 1.383 115.948 114.554 0.017 0.000 2.635 175 T HA -0.157 4.198 4.350 0.010 0.000 0.267 175 T C 1.438 176.157 174.700 0.032 0.000 1.040 175 T CA 1.972 64.098 62.100 0.043 0.000 1.156 175 T CB -0.385 68.509 68.868 0.045 0.000 0.863 175 T HN 0.300 nan 8.240 nan 0.000 0.430 176 N N 1.353 120.062 118.700 0.016 0.000 2.084 176 N HA 0.023 4.769 4.740 0.010 0.000 0.190 176 N C 2.088 177.623 175.510 0.042 0.000 1.030 176 N CA 1.255 54.320 53.050 0.024 0.000 0.849 176 N CB -0.569 37.918 38.487 0.000 0.000 1.012 176 N HN 0.419 nan 8.380 nan 0.000 0.423 177 A N 0.900 123.720 122.820 0.000 0.000 1.908 177 A HA -0.143 4.183 4.320 0.010 0.000 0.218 177 A C 2.208 179.828 177.584 0.059 0.000 1.181 177 A CA 1.169 53.212 52.037 0.011 0.000 0.627 177 A CB -0.875 18.083 19.000 -0.071 0.000 0.818 177 A HN 0.249 nan 8.150 nan 0.000 0.445 178 I N -0.531 120.044 120.570 0.009 0.000 2.118 178 I HA -0.330 3.845 4.170 0.010 0.000 0.241 178 I C 2.583 178.726 176.117 0.044 0.000 1.070 178 I CA 2.146 63.458 61.300 0.021 0.000 1.327 178 I CB -0.264 37.769 38.000 0.056 0.000 1.034 178 I HN 0.420 nan 8.210 nan 0.000 0.405 179 K N 0.730 121.167 120.400 0.061 0.000 2.063 179 K HA -0.260 4.066 4.320 0.010 0.000 0.208 179 K C 2.247 178.876 176.600 0.048 0.000 1.048 179 K CA 1.770 58.089 56.287 0.054 0.000 0.928 179 K CB -0.317 32.220 32.500 0.063 0.000 0.713 179 K HN 0.203 nan 8.250 nan 0.000 0.442 180 F N 1.466 121.393 119.950 -0.038 0.000 2.134 180 F HA -0.134 4.398 4.527 0.009 0.000 0.299 180 F C 1.558 177.314 175.800 -0.073 0.000 1.097 180 F CA 1.379 59.348 58.000 -0.052 0.000 1.264 180 F CB -0.157 38.800 39.000 -0.072 0.000 1.001 180 F HN -0.028 nan 8.300 nan 0.000 0.479 181 L N 0.272 121.445 121.223 -0.085 0.000 2.131 181 L HA -0.187 4.158 4.340 0.010 0.000 0.210 181 L C 2.544 179.280 176.870 -0.223 0.000 1.092 181 L CA 1.626 56.352 54.840 -0.190 0.000 0.759 181 L CB -0.871 41.165 42.059 -0.039 0.000 0.903 181 L HN 0.304 nan 8.230 nan 0.000 0.435 182 E N 0.638 120.749 120.200 -0.148 0.000 2.058 182 E HA -0.217 4.139 4.350 0.010 0.000 0.194 182 E C 2.152 178.667 176.600 -0.141 0.000 0.997 182 E CA 1.421 57.753 56.400 -0.113 0.000 0.801 182 E CB -0.161 29.508 29.700 -0.052 0.000 0.746 182 E HN 0.470 nan 8.360 nan 0.000 0.450 183 G N 0.341 109.026 108.800 -0.191 0.000 2.443 183 G HA2 -0.168 3.797 3.960 0.010 0.000 0.219 183 G HA3 -0.168 3.797 3.960 0.010 0.000 0.219 183 G C 1.620 176.410 174.900 -0.184 0.000 1.131 183 G CA 0.765 45.765 45.100 -0.166 0.000 0.775 183 G HN 0.226 nan 8.290 nan 0.000 0.547 184 V N 0.562 120.272 119.914 -0.341 0.000 2.379 184 V HA -0.139 3.986 4.120 0.010 0.000 0.245 184 V C 2.970 178.988 176.094 -0.126 0.000 1.044 184 V CA 1.266 63.400 62.300 -0.276 0.000 1.036 184 V CB -0.304 31.230 31.823 -0.481 0.000 0.664 184 V HN 0.238 nan 8.190 nan 0.000 0.453 185 V N -0.005 119.818 119.914 -0.151 0.000 2.255 185 V HA -0.250 3.876 4.120 0.010 0.000 0.247 185 V C 2.468 178.546 176.094 -0.026 0.000 1.051 185 V CA 2.132 64.360 62.300 -0.120 0.000 1.018 185 V CB -0.610 31.084 31.823 -0.215 0.000 0.641 185 V HN 0.405 nan 8.190 nan 0.000 0.445 186 V N -0.415 119.488 119.914 -0.017 0.000 2.392 186 V HA -0.276 3.849 4.120 0.010 0.000 0.249 186 V C 2.287 178.422 176.094 0.068 0.000 1.059 186 V CA 2.001 64.330 62.300 0.049 0.000 1.051 186 V CB -0.557 31.287 31.823 0.035 0.000 0.658 186 V HN 0.426 nan 8.190 nan 0.000 0.455 187 L N -0.732 120.532 121.223 0.069 0.000 2.005 187 L HA -0.150 4.196 4.340 0.010 0.000 0.207 187 L C 1.795 178.723 176.870 0.098 0.000 1.072 187 L CA 1.392 56.313 54.840 0.135 0.000 0.744 187 L CB -0.320 41.843 42.059 0.173 0.000 0.895 187 L HN 0.318 nan 8.230 nan 0.000 0.433 188 Q N 0.461 120.306 119.800 0.076 0.000 2.945 188 Q HA 0.100 4.446 4.340 0.010 0.000 0.323 188 Q C -0.478 175.546 176.000 0.039 0.000 1.188 188 Q CA -0.189 55.645 55.803 0.053 0.000 0.929 188 Q CB 0.044 28.828 28.738 0.076 0.000 1.531 188 Q HN 0.430 nan 8.270 nan 0.000 0.444 189 S N -1.452 114.226 115.700 -0.036 0.000 2.611 189 S HA 0.559 5.035 4.470 0.010 0.000 0.268 189 S C -1.040 173.438 174.600 -0.204 0.000 1.156 189 S CA -0.981 57.233 58.200 0.023 0.000 0.817 189 S CB 0.710 64.093 63.200 0.304 0.000 1.122 189 S HN 0.157 nan 8.310 nan 0.000 0.466 190 F N 1.427 121.396 119.950 0.031 0.000 2.410 190 F HA 0.696 5.229 4.527 0.009 0.000 0.349 190 F C 0.905 176.686 175.800 -0.032 0.000 1.117 190 F CA -0.256 57.734 58.000 -0.018 0.000 1.104 190 F CB 1.481 40.456 39.000 -0.041 0.000 1.122 190 F HN 0.909 nan 8.300 nan 0.000 0.483 191 A N 3.249 126.136 122.820 0.111 0.000 2.362 191 A HA 0.462 4.788 4.320 0.010 0.000 0.276 191 A C -0.329 177.294 177.584 0.064 0.000 1.153 191 A CA -0.647 51.426 52.037 0.061 0.000 0.813 191 A CB -0.107 18.905 19.000 0.020 0.000 1.081 191 A HN 0.753 nan 8.150 nan 0.000 0.507 192 D N 1.005 121.426 120.400 0.034 0.000 2.560 192 D HA 0.177 4.823 4.640 0.010 0.000 0.277 192 D C 0.623 176.925 176.300 0.004 0.000 1.194 192 D CA -0.437 53.570 54.000 0.012 0.000 1.092 192 D CB 0.189 40.982 40.800 -0.012 0.000 1.169 192 D HN 0.490 nan 8.370 nan 0.000 0.607 193 E N -1.392 118.805 120.200 -0.005 0.000 2.502 193 E HA -0.043 4.312 4.350 0.010 0.000 0.194 193 E C -0.108 176.490 176.600 -0.003 0.000 1.062 193 E CA 0.182 56.579 56.400 -0.004 0.000 0.867 193 E CB 0.077 29.771 29.700 -0.009 0.000 0.888 193 E HN 0.282 nan 8.360 nan 0.000 0.510 194 D N -0.306 120.093 120.400 -0.003 0.000 2.469 194 D HA 0.075 4.721 4.640 0.010 0.000 0.213 194 D C -0.414 175.890 176.300 0.008 0.000 1.135 194 D CA 0.056 54.056 54.000 0.000 0.000 0.834 194 D CB 0.813 41.609 40.800 -0.006 0.000 1.009 194 D HN -0.067 nan 8.370 nan 0.000 0.507 195 S N 1.452 117.159 115.700 0.012 0.000 2.533 195 S HA 0.093 4.569 4.470 0.010 0.000 0.282 195 S C 0.306 174.920 174.600 0.024 0.000 1.304 195 S CA -0.598 57.616 58.200 0.023 0.000 1.063 195 S CB 1.012 64.228 63.200 0.027 0.000 0.881 195 S HN 0.216 nan 8.310 nan 0.000 0.493 196 L N 4.008 125.249 121.223 0.030 0.000 2.525 196 L HA 0.113 4.458 4.340 0.010 0.000 0.278 196 L C 0.173 177.059 176.870 0.028 0.000 1.218 196 L CA 0.644 55.501 54.840 0.029 0.000 0.878 196 L CB 0.144 42.223 42.059 0.034 0.000 1.127 196 L HN 0.373 nan 8.230 nan 0.000 0.492 197 K N 5.817 126.231 120.400 0.024 0.000 2.297 197 K HA 0.303 4.629 4.320 0.010 0.000 0.286 197 K C -0.449 176.167 176.600 0.026 0.000 1.053 197 K CA -0.095 56.206 56.287 0.023 0.000 0.940 197 K CB 0.710 33.221 32.500 0.019 0.000 1.019 197 K HN 0.692 nan 8.250 nan 0.000 0.475 198 R N 2.470 122.988 120.500 0.030 0.000 2.621 198 R HA 0.063 4.409 4.340 0.010 0.000 0.284 198 R C 0.787 177.108 176.300 0.034 0.000 0.998 198 R CA -0.458 55.661 56.100 0.032 0.000 0.895 198 R CB 0.940 31.261 30.300 0.036 0.000 1.195 198 R HN 0.661 nan 8.270 nan 0.000 0.450 199 D N 2.951 123.371 120.400 0.032 0.000 2.149 199 D HA -0.141 4.505 4.640 0.010 0.000 0.198 199 D C 1.101 177.428 176.300 0.044 0.000 0.990 199 D CA 1.697 55.717 54.000 0.034 0.000 0.839 199 D CB -0.172 40.644 40.800 0.028 0.000 0.948 199 D HN 0.731 nan 8.370 nan 0.000 0.460 200 G N -0.020 108.809 108.800 0.048 0.000 2.985 200 G HA2 -0.076 3.890 3.960 0.010 0.000 0.209 200 G HA3 -0.076 3.890 3.960 0.010 0.000 0.209 200 G C 0.197 175.154 174.900 0.095 0.000 1.165 200 G CA -0.192 44.945 45.100 0.063 0.000 0.776 200 G HN 0.178 nan 8.290 nan 0.000 0.541 201 D N -0.089 120.362 120.400 0.086 0.000 2.601 201 D HA 0.114 4.760 4.640 0.010 0.000 0.229 201 D C -0.736 175.667 176.300 0.172 0.000 1.140 201 D CA 0.679 54.741 54.000 0.104 0.000 0.862 201 D CB 0.165 41.003 40.800 0.063 0.000 1.192 201 D HN 0.044 nan 8.370 nan 0.000 0.480 202 F N 1.854 121.803 119.950 -0.001 0.000 2.596 202 F HA 0.453 4.985 4.527 0.009 0.000 0.311 202 F C -0.731 175.054 175.800 -0.025 0.000 1.116 202 F CA -0.307 57.686 58.000 -0.011 0.000 0.957 202 F CB 1.212 40.205 39.000 -0.012 0.000 1.250 202 F HN 0.396 nan 8.300 nan 0.000 0.444 203 S N 4.461 119.909 115.700 -0.420 0.000 2.720 203 S HA 0.486 4.962 4.470 0.010 0.000 0.287 203 S C 0.251 174.566 174.600 -0.474 0.000 1.168 203 S CA -0.965 57.069 58.200 -0.276 0.000 0.832 203 S CB 1.409 64.485 63.200 -0.206 0.000 1.166 203 S HN 0.749 nan 8.310 nan 0.000 0.493 204 L N 0.597 121.514 121.223 -0.510 0.000 2.349 204 L HA -0.018 4.327 4.340 0.010 0.000 0.220 204 L C 2.711 179.306 176.870 -0.457 0.000 1.130 204 L CA 1.352 55.841 54.840 -0.585 0.000 0.791 204 L CB -0.856 40.543 42.059 -1.099 0.000 0.918 204 L HN 0.904 nan 8.230 nan 0.000 0.444 205 A N -0.693 121.910 122.820 -0.363 0.000 2.067 205 A HA -0.135 4.191 4.320 0.010 0.000 0.217 205 A C 1.762 179.239 177.584 -0.179 0.000 1.156 205 A CA 1.135 53.152 52.037 -0.033 0.000 0.683 205 A CB -0.184 18.864 19.000 0.079 0.000 0.808 205 A HN 0.344 nan 8.150 nan 0.000 0.455 206 D N -0.246 119.892 120.400 -0.437 0.000 2.349 206 D HA 0.085 4.731 4.640 0.010 0.000 0.215 206 D C 0.090 176.200 176.300 -0.318 0.000 1.016 206 D CA 0.248 53.935 54.000 -0.522 0.000 0.870 206 D CB 0.214 40.318 40.800 -1.159 0.000 0.917 206 D HN 0.159 nan 8.370 nan 0.000 0.524 207 V N 3.304 123.089 119.914 -0.215 0.000 2.521 207 V HA 0.068 4.194 4.120 0.010 0.000 0.286 207 V C -1.906 174.104 176.094 -0.140 0.000 1.034 207 V CA -1.188 61.077 62.300 -0.059 0.000 1.045 207 V CB 0.638 32.457 31.823 -0.007 0.000 0.974 207 V HN -0.086 nan 8.190 nan 0.000 0.480 208 P HA 0.021 nan 4.420 nan 0.000 0.265 208 P C 0.507 177.587 177.300 -0.367 0.000 1.187 208 P CA 0.049 62.940 63.100 -0.347 0.000 0.766 208 P CB 0.494 31.785 31.700 -0.682 0.000 0.820 209 D N 1.122 121.382 120.400 -0.234 0.000 2.144 209 D HA -0.178 4.468 4.640 0.010 0.000 0.199 209 D C 1.588 177.798 176.300 -0.150 0.000 0.984 209 D CA 1.660 55.572 54.000 -0.147 0.000 0.834 209 D CB -0.428 40.335 40.800 -0.061 0.000 0.955 209 D HN 0.671 nan 8.370 nan 0.000 0.465 210 H N -0.021 119.001 119.070 -0.080 0.000 2.423 210 H HA 0.000 4.562 4.556 0.009 0.000 0.297 210 H C 0.928 176.178 175.328 -0.130 0.000 1.075 210 H CA 0.027 56.022 56.048 -0.089 0.000 1.342 210 H CB -1.058 28.661 29.762 -0.071 0.000 1.395 210 H HN 0.045 nan 8.280 nan 0.000 0.530 211 C N 2.313 121.380 119.300 -0.388 0.000 2.465 211 C HA 0.093 4.559 4.460 0.010 0.000 0.402 211 C C 0.952 175.762 174.990 -0.300 0.000 1.448 211 C CA 1.285 60.129 59.018 -0.289 0.000 1.589 211 C CB -0.981 26.464 27.740 -0.492 0.000 2.535 211 C HN 0.776 nan 8.230 nan 0.000 0.600 212 T N 6.417 120.822 114.554 -0.248 0.000 3.399 212 T HA 0.045 4.400 4.350 0.010 0.000 0.305 212 T C 0.904 175.462 174.700 -0.237 0.000 0.983 212 T CA -0.289 61.672 62.100 -0.231 0.000 0.967 212 T CB 0.093 68.896 68.868 -0.109 0.000 1.186 212 T HN 0.665 nan 8.240 nan 0.000 0.504 213 L N 1.410 122.420 121.223 -0.355 0.000 2.240 213 L HA 0.386 4.732 4.340 0.010 0.000 0.211 213 L C 0.064 176.834 176.870 -0.167 0.000 1.106 213 L CA 1.402 56.095 54.840 -0.245 0.000 0.793 213 L CB -0.111 41.789 42.059 -0.265 0.000 0.927 213 L HN 0.417 nan 8.230 nan 0.000 0.446 214 F N -3.218 116.564 119.950 -0.281 0.000 2.926 214 F HA 0.636 5.167 4.527 0.008 0.000 0.321 214 F C -0.935 174.810 175.800 -0.092 0.000 1.168 214 F CA -1.664 56.254 58.000 -0.137 0.000 0.890 214 F CB 0.643 39.532 39.000 -0.184 0.000 1.357 214 F HN -0.446 nan 8.300 nan 0.000 0.468 215 R N 0.818 121.348 120.500 0.051 0.000 2.584 215 R HA 0.439 4.785 4.340 0.010 0.000 0.276 215 R C 0.372 176.781 176.300 0.182 0.000 1.046 215 R CA -1.015 55.050 56.100 -0.058 0.000 0.906 215 R CB 2.722 32.981 30.300 -0.067 0.000 1.215 215 R HN 0.854 nan 8.270 nan 0.000 0.449 216 R N 1.376 121.966 120.500 0.150 0.000 2.293 216 R HA -0.341 4.004 4.340 0.010 0.000 0.245 216 R C 1.263 177.706 176.300 0.239 0.000 1.105 216 R CA 2.529 58.764 56.100 0.224 0.000 0.916 216 R CB -0.298 30.160 30.300 0.262 0.000 0.963 216 R HN 0.676 nan 8.270 nan 0.000 0.429 217 E N 0.401 120.723 120.200 0.202 0.000 2.160 217 E HA -0.207 4.149 4.350 0.010 0.000 0.195 217 E C 1.984 178.685 176.600 0.168 0.000 0.991 217 E CA 1.262 57.770 56.400 0.179 0.000 0.810 217 E CB -0.094 29.682 29.700 0.127 0.000 0.742 217 E HN 0.432 nan 8.360 nan 0.000 0.466 218 K N 0.464 120.973 120.400 0.182 0.000 2.097 218 K HA -0.066 4.260 4.320 0.010 0.000 0.205 218 K C 2.209 178.918 176.600 0.181 0.000 1.050 218 K CA 0.795 57.188 56.287 0.177 0.000 0.938 218 K CB -0.007 32.617 32.500 0.206 0.000 0.718 218 K HN 0.128 nan 8.250 nan 0.000 0.442 219 L N 0.731 122.085 121.223 0.218 0.000 2.095 219 L HA -0.145 4.201 4.340 0.010 0.000 0.204 219 L C 2.793 179.748 176.870 0.141 0.000 1.080 219 L CA 1.076 56.025 54.840 0.182 0.000 0.759 219 L CB -0.420 41.761 42.059 0.203 0.000 0.914 219 L HN 0.277 nan 8.230 nan 0.000 0.439 220 Q N 0.582 120.480 119.800 0.163 0.000 2.135 220 Q HA -0.279 4.066 4.340 0.010 0.000 0.204 220 Q C 2.102 178.198 176.000 0.160 0.000 0.981 220 Q CA 1.967 57.877 55.803 0.178 0.000 0.856 220 Q CB 0.036 28.920 28.738 0.243 0.000 0.902 220 Q HN 0.462 nan 8.270 nan 0.000 0.425 221 E N 0.110 120.393 120.200 0.138 0.000 2.072 221 E HA -0.247 4.108 4.350 0.010 0.000 0.190 221 E C 1.899 178.548 176.600 0.082 0.000 0.982 221 E CA 1.184 57.649 56.400 0.109 0.000 0.803 221 E CB -0.056 29.702 29.700 0.098 0.000 0.755 221 E HN 0.497 nan 8.360 nan 0.000 0.453 222 E N -0.395 119.851 120.200 0.077 0.000 2.077 222 E HA -0.161 4.195 4.350 0.010 0.000 0.193 222 E C 1.987 178.595 176.600 0.014 0.000 0.989 222 E CA 1.298 57.722 56.400 0.041 0.000 0.800 222 E CB -0.310 29.414 29.700 0.040 0.000 0.746 222 E HN 0.332 nan 8.360 nan 0.000 0.452 223 G N 0.986 109.804 108.800 0.031 0.000 2.418 223 G HA2 -0.278 3.688 3.960 0.010 0.000 0.217 223 G HA3 -0.278 3.688 3.960 0.010 0.000 0.217 223 G C 1.599 176.473 174.900 -0.044 0.000 1.158 223 G CA 0.700 45.794 45.100 -0.009 0.000 0.771 223 G HN 0.212 nan 8.290 nan 0.000 0.545 224 N N 0.808 119.531 118.700 0.038 0.000 2.149 224 N HA -0.116 4.630 4.740 0.010 0.000 0.188 224 N C 2.008 177.511 175.510 -0.011 0.000 1.019 224 N CA 0.847 53.922 53.050 0.042 0.000 0.857 224 N CB -0.290 38.276 38.487 0.131 0.000 0.997 224 N HN 0.265 nan 8.380 nan 0.000 0.426 225 N N 1.266 119.967 118.700 0.000 0.000 2.216 225 N HA -0.004 4.742 4.740 0.010 0.000 0.183 225 N C 1.866 177.356 175.510 -0.033 0.000 1.017 225 N CA 0.409 53.455 53.050 -0.007 0.000 0.861 225 N CB 0.056 38.547 38.487 0.006 0.000 0.986 225 N HN 0.255 nan 8.380 nan 0.000 0.428 226 I N 0.721 121.258 120.570 -0.056 0.000 2.286 226 I HA -0.255 3.921 4.170 0.010 0.000 0.248 226 I C 2.282 178.344 176.117 -0.092 0.000 1.115 226 I CA 0.511 61.767 61.300 -0.073 0.000 1.392 226 I CB -0.158 37.784 38.000 -0.097 0.000 1.065 226 I HN 0.125 nan 8.210 nan 0.000 0.418 227 L N 0.921 122.058 121.223 -0.143 0.000 2.046 227 L HA -0.234 4.112 4.340 0.010 0.000 0.208 227 L C 2.034 178.847 176.870 -0.095 0.000 1.077 227 L CA 1.989 56.717 54.840 -0.187 0.000 0.747 227 L CB -0.790 41.054 42.059 -0.358 0.000 0.896 227 L HN 0.194 nan 8.230 nan 0.000 0.432 228 D N -0.124 120.242 120.400 -0.057 0.000 2.133 228 D HA -0.244 4.402 4.640 0.010 0.000 0.195 228 D C 2.294 178.602 176.300 0.015 0.000 0.997 228 D CA 2.119 56.111 54.000 -0.012 0.000 0.840 228 D CB -0.183 40.618 40.800 0.003 0.000 0.947 228 D HN 0.470 nan 8.370 nan 0.000 0.452 229 I N 0.525 121.102 120.570 0.011 0.000 2.315 229 I HA -0.211 3.965 4.170 0.010 0.000 0.248 229 I C 2.490 178.662 176.117 0.092 0.000 1.117 229 I CA 0.588 61.911 61.300 0.039 0.000 1.404 229 I CB -0.171 37.832 38.000 0.004 0.000 1.071 229 I HN -0.028 nan 8.210 nan 0.000 0.419 230 L N 0.205 121.465 121.223 0.062 0.000 2.044 230 L HA -0.181 4.165 4.340 0.010 0.000 0.205 230 L C 2.567 179.537 176.870 0.167 0.000 1.075 230 L CA 1.225 56.141 54.840 0.126 0.000 0.747 230 L CB -0.479 41.604 42.059 0.039 0.000 0.903 230 L HN 0.226 nan 8.230 nan 0.000 0.435 231 L N -0.474 120.791 121.223 0.069 0.000 2.042 231 L HA -0.281 4.065 4.340 0.010 0.000 0.210 231 L C 2.741 179.690 176.870 0.132 0.000 1.076 231 L CA 1.484 56.358 54.840 0.058 0.000 0.749 231 L CB -0.543 41.510 42.059 -0.009 0.000 0.893 231 L HN 0.403 nan 8.230 nan 0.000 0.432 232 Q N -0.176 119.697 119.800 0.121 0.000 2.020 232 Q HA -0.265 4.081 4.340 0.010 0.000 0.202 232 Q C 2.298 178.396 176.000 0.163 0.000 0.982 232 Q CA 1.901 57.777 55.803 0.122 0.000 0.838 232 Q CB -0.236 28.565 28.738 0.104 0.000 0.899 232 Q HN 0.392 nan 8.270 nan 0.000 0.423 233 F N 0.972 120.961 119.950 0.064 0.000 2.161 233 F HA -0.235 4.299 4.527 0.010 0.000 0.300 233 F C 2.105 177.954 175.800 0.082 0.000 1.089 233 F CA 2.138 60.175 58.000 0.061 0.000 1.282 233 F CB -0.626 38.406 39.000 0.054 0.000 1.010 233 F HN 0.340 nan 8.300 nan 0.000 0.485 234 H N -0.425 118.609 119.070 -0.060 0.000 2.353 234 H HA -0.085 4.477 4.556 0.009 0.000 0.298 234 H C 2.192 177.426 175.328 -0.156 0.000 1.103 234 H CA 1.969 57.947 56.048 -0.116 0.000 1.293 234 H CB -0.797 28.999 29.762 0.057 0.000 1.372 234 H HN 0.266 nan 8.280 nan 0.000 0.501 235 G N -0.307 108.425 108.800 -0.112 0.000 3.141 235 G HA2 -0.004 3.962 3.960 0.010 0.000 0.218 235 G HA3 -0.004 3.962 3.960 0.010 0.000 0.218 235 G C 0.117 174.924 174.900 -0.154 0.000 1.170 235 G CA 0.288 45.303 45.100 -0.142 0.000 0.769 235 G HN 0.596 nan 8.290 nan 0.000 0.546 236 T N -1.984 112.444 114.554 -0.211 0.000 2.888 236 T HA 0.201 4.557 4.350 0.010 0.000 0.301 236 T C 1.554 176.153 174.700 -0.169 0.000 1.001 236 T CA 0.343 62.356 62.100 -0.146 0.000 1.147 236 T CB 1.392 70.180 68.868 -0.134 0.000 0.931 236 T HN -0.071 nan 8.240 nan 0.000 0.541 237 T N 2.418 116.912 114.554 -0.101 0.000 2.737 237 T HA -0.158 4.198 4.350 0.010 0.000 0.269 237 T C 0.793 175.289 174.700 -0.340 0.000 1.040 237 T CA 1.767 63.755 62.100 -0.187 0.000 1.142 237 T CB -0.432 68.358 68.868 -0.129 0.000 0.861 237 T HN 0.870 nan 8.240 nan 0.000 0.456 238 H N -0.324 118.697 119.070 -0.081 0.000 2.524 238 H HA 0.471 5.033 4.556 0.010 0.000 0.297 238 H C -0.027 175.255 175.328 -0.076 0.000 1.115 238 H CA -0.492 55.518 56.048 -0.062 0.000 1.027 238 H CB -0.176 29.571 29.762 -0.025 0.000 1.591 238 H HN 0.330 nan 8.280 nan 0.000 0.543 239 I N 2.082 122.580 120.570 -0.120 0.000 2.556 239 I HA 0.049 4.225 4.170 0.010 0.000 0.284 239 I C 0.500 176.567 176.117 -0.083 0.000 1.114 239 I CA -0.348 60.843 61.300 -0.182 0.000 1.418 239 I CB 0.398 38.109 38.000 -0.482 0.000 1.394 239 I HN 0.313 nan 8.210 nan 0.000 0.552 240 S N 4.177 119.879 115.700 0.004 0.000 2.584 240 S HA 0.036 4.512 4.470 0.010 0.000 0.270 240 S C 1.295 175.890 174.600 -0.009 0.000 1.346 240 S CA -0.108 58.101 58.200 0.016 0.000 1.018 240 S CB 1.339 64.572 63.200 0.054 0.000 0.899 240 S HN 0.811 nan 8.310 nan 0.000 0.542 241 S N 1.194 116.888 115.700 -0.010 0.000 2.382 241 S HA -0.118 4.358 4.470 0.010 0.000 0.228 241 S C 1.664 176.267 174.600 0.005 0.000 1.027 241 S CA 1.057 59.247 58.200 -0.017 0.000 0.991 241 S CB -1.059 62.131 63.200 -0.016 0.000 0.823 241 S HN 0.602 nan 8.310 nan 0.000 0.469 242 V N 2.982 122.910 119.914 0.023 0.000 2.358 242 V HA -0.114 4.012 4.120 0.010 0.000 0.246 242 V C 2.353 178.486 176.094 0.065 0.000 1.047 242 V CA 1.972 64.294 62.300 0.038 0.000 1.035 242 V CB -1.111 30.736 31.823 0.039 0.000 0.658 242 V HN 0.439 nan 8.190 nan 0.000 0.452 243 N N -0.039 118.715 118.700 0.089 0.000 2.331 243 N HA -0.082 4.664 4.740 0.010 0.000 0.180 243 N C 1.493 177.086 175.510 0.139 0.000 1.019 243 N CA 0.806 53.956 53.050 0.168 0.000 0.881 243 N CB -0.340 38.311 38.487 0.273 0.000 0.972 243 N HN 0.389 nan 8.380 nan 0.000 0.435 244 L N 0.583 121.828 121.223 0.036 0.000 2.044 244 L HA 0.010 4.356 4.340 0.010 0.000 0.205 244 L C 1.702 178.613 176.870 0.068 0.000 1.075 244 L CA 1.280 56.118 54.840 -0.003 0.000 0.747 244 L CB -0.414 41.598 42.059 -0.079 0.000 0.903 244 L HN 0.026 nan 8.230 nan 0.000 0.435 245 I N 0.217 120.816 120.570 0.047 0.000 2.142 245 I HA -0.265 3.911 4.170 0.010 0.000 0.240 245 I C 2.698 178.861 176.117 0.077 0.000 1.078 245 I CA 1.554 62.883 61.300 0.047 0.000 1.343 245 I CB -1.909 36.108 38.000 0.029 0.000 1.046 245 I HN 0.363 nan 8.210 nan 0.000 0.405 246 A N -0.138 122.737 122.820 0.091 0.000 1.902 246 A HA -0.275 4.050 4.320 0.010 0.000 0.217 246 A C 2.654 180.319 177.584 0.134 0.000 1.181 246 A CA 1.956 54.054 52.037 0.101 0.000 0.623 246 A CB -1.317 17.745 19.000 0.103 0.000 0.818 246 A HN 0.560 nan 8.150 nan 0.000 0.443 247 C N -1.255 118.162 119.300 0.194 0.000 2.466 247 C HA -0.046 4.420 4.460 0.010 0.000 0.278 247 C C 3.000 178.127 174.990 0.228 0.000 1.288 247 C CA 1.864 61.032 59.018 0.250 0.000 1.722 247 C CB -1.413 26.552 27.740 0.376 0.000 2.017 247 C HN 0.615 nan 8.230 nan 0.000 0.488 248 T N -0.371 114.328 114.554 0.240 0.000 2.708 248 T HA -0.174 4.182 4.350 0.010 0.000 0.266 248 T C 2.042 176.837 174.700 0.159 0.000 1.037 248 T CA 1.946 64.166 62.100 0.200 0.000 1.146 248 T CB -0.562 68.363 68.868 0.096 0.000 0.865 248 T HN 0.661 nan 8.240 nan 0.000 0.435 249 S N 0.868 116.633 115.700 0.108 0.000 2.359 249 S HA -0.155 4.320 4.470 0.010 0.000 0.224 249 S C 2.336 176.987 174.600 0.085 0.000 1.035 249 S CA 1.914 60.165 58.200 0.084 0.000 1.018 249 S CB -0.559 62.678 63.200 0.063 0.000 0.876 249 S HN 0.455 nan 8.310 nan 0.000 0.448 250 S N 1.408 117.157 115.700 0.081 0.000 2.382 250 S HA 0.059 4.534 4.470 0.010 0.000 0.228 250 S C 1.791 176.414 174.600 0.038 0.000 1.027 250 S CA 1.244 59.474 58.200 0.051 0.000 0.991 250 S CB -0.462 62.764 63.200 0.044 0.000 0.823 250 S HN 0.465 nan 8.310 nan 0.000 0.469 251 L N 0.536 121.794 121.223 0.059 0.000 2.056 251 L HA -0.145 4.201 4.340 0.010 0.000 0.207 251 L C 2.547 179.438 176.870 0.035 0.000 1.078 251 L CA 0.861 55.704 54.840 0.004 0.000 0.749 251 L CB -0.676 41.366 42.059 -0.029 0.000 0.901 251 L HN 0.409 nan 8.230 nan 0.000 0.433 252 C N -0.819 118.567 119.300 0.144 0.000 2.432 252 C HA -0.155 4.311 4.460 0.010 0.000 0.277 252 C C 2.955 177.994 174.990 0.082 0.000 1.249 252 C CA 1.338 60.444 59.018 0.147 0.000 1.725 252 C CB -0.830 27.012 27.740 0.170 0.000 2.028 252 C HN 0.509 nan 8.230 nan 0.000 0.477 253 T N 1.337 115.931 114.554 0.066 0.000 2.746 253 T HA -0.111 4.244 4.350 0.010 0.000 0.267 253 T C 1.615 176.343 174.700 0.047 0.000 1.039 253 T CA 1.417 63.547 62.100 0.050 0.000 1.142 253 T CB -0.281 68.610 68.868 0.039 0.000 0.866 253 T HN 0.479 nan 8.240 nan 0.000 0.444 254 I N 1.197 121.785 120.570 0.030 0.000 2.179 254 I HA -0.174 4.002 4.170 0.010 0.000 0.242 254 I C 2.911 179.091 176.117 0.106 0.000 1.088 254 I CA 1.141 62.462 61.300 0.035 0.000 1.357 254 I CB -0.486 37.476 38.000 -0.063 0.000 1.051 254 I HN 0.181 nan 8.210 nan 0.000 0.409 255 A N 0.762 123.626 122.820 0.073 0.000 1.978 255 A HA -0.232 4.094 4.320 0.010 0.000 0.220 255 A C 2.290 179.923 177.584 0.082 0.000 1.170 255 A CA 1.742 53.831 52.037 0.088 0.000 0.636 255 A CB -0.409 18.605 19.000 0.023 0.000 0.810 255 A HN 0.367 nan 8.150 nan 0.000 0.448 256 K N -1.245 119.197 120.400 0.071 0.000 2.076 256 K HA 0.039 4.365 4.320 0.010 0.000 0.204 256 K C 2.000 178.636 176.600 0.060 0.000 1.051 256 K CA 1.219 57.541 56.287 0.059 0.000 0.949 256 K CB -0.202 32.330 32.500 0.053 0.000 0.726 256 K HN 0.311 nan 8.250 nan 0.000 0.443 257 M N 0.612 120.255 119.600 0.071 0.000 2.229 257 M HA -0.049 4.437 4.480 0.010 0.000 0.264 257 M C 0.365 176.718 176.300 0.088 0.000 1.063 257 M CA 1.353 56.696 55.300 0.072 0.000 1.114 257 M CB -0.231 32.413 32.600 0.073 0.000 1.387 257 M HN -0.073 nan 8.290 nan 0.000 0.420 258 R N -0.509 120.071 120.500 0.133 0.000 2.607 258 R HA 0.283 4.628 4.340 0.010 0.000 0.278 258 R C -2.178 174.172 176.300 0.083 0.000 1.637 258 R CA -1.548 54.630 56.100 0.131 0.000 1.325 258 R CB 0.394 30.881 30.300 0.311 0.000 1.211 258 R HN -0.021 nan 8.270 nan 0.000 0.565 259 P HA -0.177 nan 4.420 nan 0.000 0.217 259 P C 1.420 178.676 177.300 -0.074 0.000 1.151 259 P CA 0.962 64.055 63.100 -0.011 0.000 0.849 259 P CB 0.199 31.887 31.700 -0.020 0.000 0.787 260 I N -2.277 118.170 120.570 -0.206 0.000 2.597 260 I HA -0.266 3.910 4.170 0.010 0.000 0.262 260 I C 0.882 176.786 176.117 -0.355 0.000 1.194 260 I CA 1.623 62.719 61.300 -0.340 0.000 1.437 260 I CB -0.142 37.541 38.000 -0.529 0.000 1.096 260 I HN -0.140 nan 8.210 nan 0.000 0.451 261 F N -0.567 119.374 119.950 -0.015 0.000 2.721 261 F HA 0.178 4.710 4.527 0.009 0.000 0.301 261 F C 1.983 177.744 175.800 -0.065 0.000 1.096 261 F CA 0.141 58.119 58.000 -0.036 0.000 1.308 261 F CB -0.518 38.460 39.000 -0.037 0.000 1.086 261 F HN 0.004 nan 8.300 nan 0.000 0.587 262 M N 0.346 119.997 119.600 0.086 0.000 2.144 262 M HA -0.132 4.354 4.480 0.010 0.000 0.260 262 M C 2.343 178.630 176.300 -0.021 0.000 1.067 262 M CA 2.150 57.460 55.300 0.017 0.000 1.095 262 M CB -0.552 32.054 32.600 0.009 0.000 1.365 262 M HN 0.257 nan 8.290 nan 0.000 0.406 263 G N -0.434 108.363 108.800 -0.005 0.000 2.480 263 G HA2 -0.218 3.748 3.960 0.010 0.000 0.216 263 G HA3 -0.218 3.748 3.960 0.010 0.000 0.216 263 G C 1.487 176.367 174.900 -0.033 0.000 1.200 263 G CA 1.006 46.097 45.100 -0.015 0.000 0.782 263 G HN 0.635 nan 8.290 nan 0.000 0.554 264 A N -0.110 122.704 122.820 -0.009 0.000 1.940 264 A HA 0.062 4.388 4.320 0.010 0.000 0.219 264 A C 2.611 180.113 177.584 -0.138 0.000 1.176 264 A CA 1.959 53.976 52.037 -0.033 0.000 0.631 264 A CB -0.584 18.432 19.000 0.026 0.000 0.814 264 A HN 0.291 nan 8.150 nan 0.000 0.446 265 V N -0.593 119.197 119.914 -0.206 0.000 2.358 265 V HA -0.200 3.926 4.120 0.010 0.000 0.246 265 V C 2.537 178.209 176.094 -0.704 0.000 1.047 265 V CA 1.869 63.871 62.300 -0.497 0.000 1.035 265 V CB -0.701 30.834 31.823 -0.480 0.000 0.658 265 V HN 0.364 nan 8.190 nan 0.000 0.452 266 V N 0.176 119.870 119.914 -0.367 0.000 2.407 266 V HA -0.281 3.845 4.120 0.010 0.000 0.248 266 V C 2.461 178.504 176.094 -0.085 0.000 1.055 266 V CA 2.279 64.471 62.300 -0.181 0.000 1.049 266 V CB -0.539 31.261 31.823 -0.039 0.000 0.662 266 V HN 0.710 nan 8.190 nan 0.000 0.455 267 E N 0.508 120.654 120.200 -0.091 0.000 2.077 267 E HA -0.226 4.130 4.350 0.010 0.000 0.193 267 E C 2.219 178.814 176.600 -0.008 0.000 0.989 267 E CA 1.413 57.796 56.400 -0.028 0.000 0.800 267 E CB -0.241 29.443 29.700 -0.026 0.000 0.746 267 E HN 0.556 nan 8.360 nan 0.000 0.452 268 A N 0.505 123.276 122.820 -0.082 0.000 1.933 268 A HA -0.137 4.189 4.320 0.010 0.000 0.218 268 A C 1.813 179.518 177.584 0.202 0.000 1.175 268 A CA 1.091 53.130 52.037 0.002 0.000 0.628 268 A CB -0.721 18.204 19.000 -0.126 0.000 0.814 268 A HN 0.369 nan 8.150 nan 0.000 0.444 269 F N 0.121 120.073 119.950 0.004 0.000 2.451 269 F HA 0.108 4.641 4.527 0.010 0.000 0.299 269 F C 1.128 176.962 175.800 0.056 0.000 1.101 269 F CA 0.442 58.468 58.000 0.043 0.000 1.436 269 F CB -0.499 38.500 39.000 -0.002 0.000 1.074 269 F HN 0.187 nan 8.300 nan 0.000 0.553 270 K N 0.000 120.532 120.400 0.219 0.000 2.780 270 K HA 0.000 4.326 4.320 0.010 0.000 0.191 270 K CA 0.000 56.364 56.287 0.129 0.000 0.838 270 K CB 0.000 32.560 32.500 0.100 0.000 1.064 270 K HN 0.000 nan 8.250 nan 0.000 0.543