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 1xfx_1_O DATA FIRST_RESID 3 DATA SEQUENCE QLTEEQIAEF KEAFSLFDKD GDGTITTKEL GTVXRSLGQN PTEAELQDXI DATA SEQUENCE NEVDADGNGT IDFPEFLTXX ARKXKDTDSE EEIREAFRVF DKDGNGYISA DATA SEQUENCE AELRHVXTNL GEKLTDEEVD QXIREADIDG DGQVNYEEFV QXXTAK 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.990 176.000 -0.016 0.000 1.003 3 Q CA 0.000 55.786 55.803 -0.029 0.000 1.022 3 Q CB 0.000 28.727 28.738 -0.018 0.000 1.108 4 L N 0.446 121.655 121.223 -0.024 0.000 2.605 4 L HA 0.698 5.039 4.340 0.001 0.000 0.296 4 L C 1.196 178.084 176.870 0.030 0.000 1.255 4 L CA 1.141 55.990 54.840 0.014 0.000 0.879 4 L CB -0.187 41.873 42.059 0.002 0.000 1.124 4 L HN 1.213 nan 8.230 nan 0.000 0.507 5 T N 0.412 114.996 114.554 0.050 0.000 2.766 5 T HA 0.285 4.635 4.350 0.001 0.000 0.295 5 T C 1.370 176.103 174.700 0.055 0.000 1.024 5 T CA 0.593 62.718 62.100 0.042 0.000 1.018 5 T CB 0.443 69.334 68.868 0.039 0.000 1.002 5 T HN 1.021 nan 8.240 nan 0.000 0.532 6 E N 1.179 121.404 120.200 0.042 0.000 2.031 6 E HA -0.207 4.144 4.350 0.001 0.000 0.193 6 E C 1.933 178.570 176.600 0.062 0.000 0.994 6 E CA 1.510 57.938 56.400 0.047 0.000 0.800 6 E CB -0.449 29.270 29.700 0.032 0.000 0.752 6 E HN 0.832 nan 8.360 nan 0.000 0.447 7 E N 0.958 121.186 120.200 0.048 0.000 2.097 7 E HA -0.360 3.990 4.350 0.001 0.000 0.196 7 E C 2.293 178.927 176.600 0.057 0.000 1.000 7 E CA 1.783 58.208 56.400 0.042 0.000 0.804 7 E CB -0.137 29.579 29.700 0.027 0.000 0.740 7 E HN 0.483 nan 8.360 nan 0.000 0.454 8 Q N -0.311 119.538 119.800 0.081 0.000 2.368 8 Q HA -0.143 4.198 4.340 0.001 0.000 0.210 8 Q C 1.847 178.013 176.000 0.278 0.000 0.982 8 Q CA 1.072 56.958 55.803 0.138 0.000 0.884 8 Q CB 0.133 28.971 28.738 0.167 0.000 0.933 8 Q HN 0.331 nan 8.270 nan 0.000 0.460 9 I N -0.221 120.478 120.570 0.216 0.000 2.556 9 I HA -0.015 4.156 4.170 0.001 0.000 0.251 9 I C 2.332 178.588 176.117 0.231 0.000 1.105 9 I CA 1.046 62.507 61.300 0.267 0.000 1.436 9 I CB -1.786 36.301 38.000 0.146 0.000 1.139 9 I HN 0.221 nan 8.210 nan 0.000 0.438 10 A N 1.188 124.090 122.820 0.136 0.000 1.940 10 A HA -0.277 4.044 4.320 0.001 0.000 0.221 10 A C 2.222 179.870 177.584 0.107 0.000 1.190 10 A CA 2.232 54.335 52.037 0.110 0.000 0.647 10 A CB -0.826 18.215 19.000 0.068 0.000 0.821 10 A HN 0.539 nan 8.150 nan 0.000 0.457 11 E N -1.189 119.034 120.200 0.040 0.000 2.023 11 E HA -0.189 4.162 4.350 0.001 0.000 0.196 11 E C 1.531 178.142 176.600 0.018 0.000 1.003 11 E CA 1.401 57.768 56.400 -0.056 0.000 0.809 11 E CB -0.387 29.157 29.700 -0.260 0.000 0.755 11 E HN 0.650 nan 8.360 nan 0.000 0.449 12 F N 0.822 120.886 119.950 0.190 0.000 2.549 12 F HA -0.144 4.384 4.527 0.000 0.000 0.295 12 F C 1.892 177.934 175.800 0.404 0.000 1.124 12 F CA 0.931 59.146 58.000 0.358 0.000 1.482 12 F CB -0.098 39.087 39.000 0.308 0.000 1.108 12 F HN -0.102 nan 8.300 nan 0.000 0.602 13 K N -0.642 119.999 120.400 0.401 0.000 2.312 13 K HA 0.075 4.395 4.320 0.001 0.000 0.206 13 K C 1.985 178.759 176.600 0.290 0.000 1.121 13 K CA 0.254 56.761 56.287 0.366 0.000 0.923 13 K CB -0.366 32.311 32.500 0.295 0.000 1.162 13 K HN -0.198 nan 8.250 nan 0.000 0.478 14 E N 0.816 121.135 120.200 0.200 0.000 2.108 14 E HA -0.259 4.092 4.350 0.001 0.000 0.203 14 E C 1.803 178.500 176.600 0.161 0.000 1.022 14 E CA 1.816 58.306 56.400 0.150 0.000 0.823 14 E CB -0.141 29.618 29.700 0.098 0.000 0.744 14 E HN 0.295 nan 8.360 nan 0.000 0.456 15 A N 0.482 123.391 122.820 0.148 0.000 1.872 15 A HA -0.142 4.178 4.320 0.001 0.000 0.214 15 A C 2.063 179.704 177.584 0.095 0.000 1.187 15 A CA 1.157 53.257 52.037 0.105 0.000 0.614 15 A CB -0.896 18.112 19.000 0.014 0.000 0.826 15 A HN 0.326 nan 8.150 nan 0.000 0.442 16 F N 1.483 121.391 119.950 -0.070 0.000 2.192 16 F HA -0.193 4.334 4.527 0.000 0.000 0.301 16 F C 2.394 178.128 175.800 -0.110 0.000 1.079 16 F CA 1.879 59.723 58.000 -0.259 0.000 1.303 16 F CB -0.122 38.630 39.000 -0.415 0.000 1.024 16 F HN 0.200 nan 8.300 nan 0.000 0.494 17 S N 0.724 116.462 115.700 0.063 0.000 2.348 17 S HA -0.080 4.391 4.470 0.001 0.000 0.219 17 S C 2.081 176.671 174.600 -0.016 0.000 1.033 17 S CA 0.813 59.011 58.200 -0.004 0.000 0.974 17 S CB -0.723 62.566 63.200 0.149 0.000 0.868 17 S HN 0.419 nan 8.310 nan 0.000 0.459 18 L N 0.273 121.562 121.223 0.110 0.000 2.211 18 L HA -0.170 4.170 4.340 0.001 0.000 0.216 18 L C 0.558 177.363 176.870 -0.109 0.000 1.092 18 L CA 1.599 56.481 54.840 0.070 0.000 0.767 18 L CB -0.244 41.962 42.059 0.244 0.000 0.894 18 L HN 0.314 nan 8.230 nan 0.000 0.437 19 F N -1.555 118.273 119.950 -0.203 0.000 2.708 19 F HA 0.204 4.732 4.527 0.000 0.000 0.300 19 F C 0.400 176.022 175.800 -0.297 0.000 1.118 19 F CA -0.992 56.877 58.000 -0.219 0.000 1.307 19 F CB -0.084 38.793 39.000 -0.206 0.000 0.986 19 F HN -0.098 nan 8.300 nan 0.000 0.522 20 D N 0.893 121.172 120.400 -0.201 0.000 2.499 20 D HA 0.097 4.737 4.640 0.001 0.000 0.225 20 D C 1.402 177.601 176.300 -0.169 0.000 1.124 20 D CA 0.135 53.976 54.000 -0.265 0.000 0.938 20 D CB 0.612 41.217 40.800 -0.325 0.000 1.014 20 D HN -0.146 nan 8.370 nan 0.000 0.517 21 K N 1.788 122.101 120.400 -0.145 0.000 1.971 21 K HA -0.127 4.194 4.320 0.001 0.000 0.221 21 K C 0.402 176.948 176.600 -0.090 0.000 1.050 21 K CA 1.104 57.322 56.287 -0.116 0.000 0.967 21 K CB -0.272 32.170 32.500 -0.097 0.000 0.733 21 K HN 0.583 nan 8.250 nan 0.000 0.445 22 D N 0.575 120.928 120.400 -0.078 0.000 2.826 22 D HA -0.022 4.619 4.640 0.001 0.000 0.229 22 D C 0.754 177.023 176.300 -0.051 0.000 1.091 22 D CA 0.468 54.435 54.000 -0.055 0.000 1.061 22 D CB -1.151 39.622 40.800 -0.046 0.000 1.155 22 D HN 0.361 nan 8.370 nan 0.000 0.450 23 G N 2.372 111.141 108.800 -0.051 0.000 2.670 23 G HA2 -0.390 3.571 3.960 0.001 0.000 0.358 23 G HA3 -0.390 3.571 3.960 0.001 0.000 0.358 23 G C 0.805 175.704 174.900 -0.001 0.000 0.746 23 G CA 1.245 46.326 45.100 -0.031 0.000 0.687 23 G HN 0.589 nan 8.290 nan 0.000 0.561 24 D N -0.245 120.147 120.400 -0.013 0.000 2.074 24 D HA 0.263 4.903 4.640 0.001 0.000 0.221 24 D C 1.830 178.167 176.300 0.062 0.000 0.972 24 D CA 1.607 55.627 54.000 0.032 0.000 0.901 24 D CB -0.740 40.073 40.800 0.022 0.000 1.047 24 D HN 0.672 nan 8.370 nan 0.000 0.453 25 G N -1.811 106.948 108.800 -0.068 0.000 4.694 25 G HA2 0.218 4.179 3.960 0.001 0.000 0.218 25 G HA3 0.218 4.179 3.960 0.001 0.000 0.218 25 G C -0.203 174.390 174.900 -0.511 0.000 0.652 25 G CA 0.305 45.138 45.100 -0.444 0.000 0.904 25 G HN 0.789 nan 8.290 nan 0.000 0.667 26 T N -0.516 113.930 114.554 -0.180 0.000 2.893 26 T HA 0.775 5.126 4.350 0.001 0.000 0.291 26 T C -0.246 174.379 174.700 -0.126 0.000 1.028 26 T CA -0.807 61.267 62.100 -0.044 0.000 0.995 26 T CB 2.352 71.225 68.868 0.007 0.000 1.051 26 T HN 0.874 nan 8.240 nan 0.000 0.470 27 I N -0.257 120.263 120.570 -0.083 0.000 2.646 27 I HA 0.704 4.874 4.170 0.001 0.000 0.299 27 I C 0.605 176.680 176.117 -0.070 0.000 1.036 27 I CA -1.085 60.104 61.300 -0.185 0.000 1.074 27 I CB 2.207 39.961 38.000 -0.409 0.000 1.258 27 I HN 0.905 nan 8.210 nan 0.000 0.430 28 T N 0.873 115.382 114.554 -0.076 0.000 2.750 28 T HA 0.173 4.523 4.350 0.001 0.000 0.351 28 T C 1.008 175.697 174.700 -0.018 0.000 1.082 28 T CA 0.570 62.649 62.100 -0.035 0.000 1.022 28 T CB 0.422 69.269 68.868 -0.034 0.000 1.249 28 T HN 0.757 nan 8.240 nan 0.000 0.520 29 T N 0.761 115.312 114.554 -0.005 0.000 2.781 29 T HA 0.026 4.377 4.350 0.001 0.000 0.252 29 T C 1.996 176.696 174.700 0.001 0.000 1.039 29 T CA 0.940 63.044 62.100 0.007 0.000 1.147 29 T CB -0.375 68.499 68.868 0.010 0.000 0.865 29 T HN 0.571 nan 8.240 nan 0.000 0.423 30 K N 1.854 122.252 120.400 -0.004 0.000 2.113 30 K HA -0.068 4.253 4.320 0.001 0.000 0.208 30 K C 2.159 178.755 176.600 -0.006 0.000 1.047 30 K CA 1.207 57.493 56.287 -0.002 0.000 0.928 30 K CB -0.315 32.184 32.500 -0.002 0.000 0.716 30 K HN 0.430 nan 8.250 nan 0.000 0.446 31 E N 0.032 120.218 120.200 -0.023 0.000 2.110 31 E HA -0.165 4.185 4.350 0.001 0.000 0.193 31 E C 1.755 178.312 176.600 -0.072 0.000 0.988 31 E CA 0.754 57.129 56.400 -0.042 0.000 0.804 31 E CB -0.077 29.566 29.700 -0.094 0.000 0.745 31 E HN 0.104 nan 8.360 nan 0.000 0.458 32 L N 0.523 121.716 121.223 -0.051 0.000 1.988 32 L HA -0.040 4.301 4.340 0.001 0.000 0.207 32 L C 2.242 179.101 176.870 -0.018 0.000 1.071 32 L CA 2.342 57.167 54.840 -0.025 0.000 0.744 32 L CB -1.243 40.848 42.059 0.054 0.000 0.893 32 L HN 0.123 nan 8.230 nan 0.000 0.433 33 G N -1.616 107.183 108.800 -0.002 0.000 2.597 33 G HA2 -0.368 3.592 3.960 0.001 0.000 0.222 33 G HA3 -0.368 3.592 3.960 0.001 0.000 0.222 33 G C 1.390 176.269 174.900 -0.036 0.000 1.135 33 G CA 1.657 46.755 45.100 -0.003 0.000 0.759 33 G HN 0.489 nan 8.290 nan 0.000 0.595 34 T N 0.289 114.809 114.554 -0.057 0.000 2.978 34 T HA 0.170 4.520 4.350 0.001 0.000 0.262 34 T C 1.532 176.003 174.700 -0.382 0.000 1.063 34 T CA 0.296 62.326 62.100 -0.116 0.000 1.140 34 T CB 0.047 68.941 68.868 0.043 0.000 0.886 34 T HN 0.073 nan 8.240 nan 0.000 0.470 38 S N 1.750 117.344 115.700 -0.176 0.000 2.392 38 S HA -0.129 4.341 4.470 0.001 0.000 0.232 38 S C 1.696 176.222 174.600 -0.124 0.000 1.041 38 S CA 1.231 59.325 58.200 -0.176 0.000 1.026 38 S CB -0.359 62.592 63.200 -0.415 0.000 0.845 38 S HN 0.317 nan 8.310 nan 0.000 0.465 39 L N 1.169 122.316 121.223 -0.127 0.000 2.633 39 L HA 0.121 4.462 4.340 0.001 0.000 0.235 39 L C 1.796 178.635 176.870 -0.051 0.000 1.163 39 L CA 0.640 55.431 54.840 -0.082 0.000 0.859 39 L CB -1.071 40.962 42.059 -0.043 0.000 0.973 39 L HN 0.764 nan 8.230 nan 0.000 0.451 40 G N -0.159 108.613 108.800 -0.046 0.000 2.132 40 G HA2 -0.247 3.714 3.960 0.001 0.000 0.228 40 G HA3 -0.247 3.714 3.960 0.001 0.000 0.228 40 G C 0.102 174.990 174.900 -0.020 0.000 1.000 40 G CA 0.047 45.127 45.100 -0.034 0.000 0.693 40 G HN 0.437 nan 8.290 nan 0.000 0.515 41 Q N -0.469 119.326 119.800 -0.007 0.000 2.852 41 Q HA 0.696 5.036 4.340 0.001 0.000 0.262 41 Q C -0.099 175.902 176.000 0.001 0.000 1.051 41 Q CA -0.558 55.251 55.803 0.009 0.000 0.894 41 Q CB 1.422 30.186 28.738 0.044 0.000 1.381 41 Q HN 0.533 nan 8.270 nan 0.000 0.501 42 N N 0.245 118.950 118.700 0.008 0.000 3.547 42 N HA 0.116 4.856 4.740 0.001 0.000 0.203 42 N C -3.064 172.451 175.510 0.007 0.000 1.410 42 N CA -0.747 52.305 53.050 0.003 0.000 0.811 42 N CB 0.567 39.050 38.487 -0.007 0.000 1.665 42 N HN 0.334 nan 8.380 nan 0.000 0.686 43 P HA 0.185 nan 4.420 nan 0.000 0.272 43 P C 0.269 177.575 177.300 0.009 0.000 1.230 43 P CA 0.146 63.255 63.100 0.015 0.000 0.788 43 P CB 0.633 32.349 31.700 0.026 0.000 0.949 44 T N -2.450 112.108 114.554 0.007 0.000 2.904 44 T HA 0.129 4.480 4.350 0.001 0.000 0.290 44 T C 1.208 175.911 174.700 0.006 0.000 1.018 44 T CA -0.521 61.581 62.100 0.004 0.000 1.075 44 T CB 0.791 69.660 68.868 0.002 0.000 0.986 44 T HN 0.418 nan 8.240 nan 0.000 0.523 45 E N 1.275 121.477 120.200 0.004 0.000 2.136 45 E HA -0.295 4.056 4.350 0.001 0.000 0.208 45 E C 2.167 178.770 176.600 0.006 0.000 1.035 45 E CA 1.732 58.135 56.400 0.005 0.000 0.838 45 E CB -0.391 29.311 29.700 0.003 0.000 0.748 45 E HN 0.837 nan 8.360 nan 0.000 0.459 46 A N 0.530 123.353 122.820 0.005 0.000 2.044 46 A HA -0.055 4.266 4.320 0.001 0.000 0.213 46 A C 1.889 179.477 177.584 0.007 0.000 1.169 46 A CA 0.506 52.547 52.037 0.006 0.000 0.724 46 A CB -0.014 18.989 19.000 0.004 0.000 0.840 46 A HN 0.186 nan 8.150 nan 0.000 0.463 47 E N -0.423 119.781 120.200 0.007 0.000 2.418 47 E HA -0.118 4.233 4.350 0.001 0.000 0.197 47 E C 1.552 178.160 176.600 0.014 0.000 1.026 47 E CA 0.489 56.894 56.400 0.008 0.000 0.862 47 E CB -0.071 29.633 29.700 0.007 0.000 0.799 47 E HN 0.418 nan 8.360 nan 0.000 0.518 48 L N 0.698 121.931 121.223 0.017 0.000 2.217 48 L HA -0.108 4.232 4.340 0.001 0.000 0.211 48 L C 1.717 178.603 176.870 0.027 0.000 1.107 48 L CA 1.463 56.318 54.840 0.025 0.000 0.783 48 L CB -0.059 42.014 42.059 0.022 0.000 0.919 48 L HN 0.065 nan 8.230 nan 0.000 0.442 49 Q N -0.555 119.256 119.800 0.019 0.000 2.013 49 Q HA 0.019 4.359 4.340 0.001 0.000 0.195 49 Q C 0.667 176.677 176.000 0.018 0.000 0.974 49 Q CA 0.686 56.501 55.803 0.019 0.000 0.826 49 Q CB -0.397 28.349 28.738 0.014 0.000 0.895 49 Q HN 0.371 nan 8.270 nan 0.000 0.448 53 N N 1.565 120.280 118.700 0.025 0.000 2.184 53 N HA -0.283 4.458 4.740 0.001 0.000 0.190 53 N C 1.383 176.902 175.510 0.015 0.000 1.011 53 N CA 2.330 55.391 53.050 0.018 0.000 0.867 53 N CB 0.049 38.544 38.487 0.014 0.000 0.993 53 N HN 0.376 nan 8.380 nan 0.000 0.433 54 E N -0.741 119.466 120.200 0.013 0.000 2.268 54 E HA -0.022 4.329 4.350 0.001 0.000 0.195 54 E C -0.296 176.309 176.600 0.009 0.000 0.995 54 E CA 0.526 56.931 56.400 0.008 0.000 0.836 54 E CB 0.139 29.840 29.700 0.002 0.000 0.763 54 E HN 0.374 nan 8.360 nan 0.000 0.491 55 V N -0.627 119.296 119.914 0.016 0.000 2.378 55 V HA 0.440 4.560 4.120 0.001 0.000 0.288 55 V C -0.322 175.785 176.094 0.022 0.000 1.016 55 V CA -0.753 61.557 62.300 0.017 0.000 0.840 55 V CB 1.849 33.684 31.823 0.019 0.000 0.994 55 V HN -0.214 nan 8.190 nan 0.000 0.431 56 D N 4.115 124.526 120.400 0.018 0.000 2.980 56 D HA 0.497 5.138 4.640 0.001 0.000 0.333 56 D C 0.942 177.254 176.300 0.020 0.000 1.356 56 D CA 0.160 54.172 54.000 0.020 0.000 0.847 56 D CB 1.357 42.167 40.800 0.016 0.000 1.122 56 D HN 0.800 nan 8.370 nan 0.000 0.475 57 A N 0.501 123.335 122.820 0.024 0.000 2.462 57 A HA 0.196 4.516 4.320 0.001 0.000 0.261 57 A C 0.351 177.953 177.584 0.029 0.000 1.323 57 A CA -0.174 51.877 52.037 0.024 0.000 0.913 57 A CB 0.144 19.158 19.000 0.023 0.000 1.028 57 A HN -0.044 nan 8.150 nan 0.000 0.511 58 D N -0.300 120.119 120.400 0.031 0.000 2.599 58 D HA 0.421 5.061 4.640 0.001 0.000 0.249 58 D C 0.420 176.737 176.300 0.028 0.000 1.313 58 D CA 0.846 54.867 54.000 0.035 0.000 0.815 58 D CB 0.656 41.483 40.800 0.045 0.000 1.077 58 D HN 0.518 nan 8.370 nan 0.000 0.492 59 G N 1.361 110.174 108.800 0.023 0.000 3.436 59 G HA2 -0.237 3.724 3.960 0.001 0.000 0.685 59 G HA3 -0.237 3.724 3.960 0.001 0.000 0.685 59 G C -0.441 174.470 174.900 0.019 0.000 1.039 59 G CA -1.169 43.942 45.100 0.018 0.000 0.879 59 G HN 0.087 nan 8.290 nan 0.000 0.478 60 N N 1.273 119.983 118.700 0.016 0.000 2.309 60 N HA 0.401 5.142 4.740 0.001 0.000 0.293 60 N C 1.257 176.777 175.510 0.017 0.000 1.327 60 N CA 2.173 55.233 53.050 0.016 0.000 1.054 60 N CB -0.068 38.426 38.487 0.013 0.000 1.474 60 N HN 1.907 nan 8.380 nan 0.000 0.486 61 G N 0.067 108.880 108.800 0.022 0.000 2.334 61 G HA2 0.002 3.962 3.960 0.001 0.000 0.222 61 G HA3 0.002 3.962 3.960 0.001 0.000 0.222 61 G C -0.274 174.641 174.900 0.025 0.000 1.077 61 G CA -0.208 44.905 45.100 0.021 0.000 0.861 61 G HN 0.648 nan 8.290 nan 0.000 0.508 62 T N 0.123 114.698 114.554 0.035 0.000 3.767 62 T HA 0.543 4.893 4.350 0.001 0.000 0.360 62 T C -0.403 174.334 174.700 0.063 0.000 1.181 62 T CA -0.011 62.113 62.100 0.041 0.000 1.110 62 T CB 0.666 69.549 68.868 0.025 0.000 1.201 62 T HN 1.348 nan 8.240 nan 0.000 0.474 63 I N 2.110 122.736 120.570 0.093 0.000 2.607 63 I HA 0.844 5.015 4.170 0.001 0.000 0.305 63 I C 0.139 176.344 176.117 0.148 0.000 0.995 63 I CA -1.025 60.347 61.300 0.120 0.000 1.148 63 I CB 1.612 39.703 38.000 0.152 0.000 1.323 63 I HN 0.691 nan 8.210 nan 0.000 0.461 64 D N 3.204 123.678 120.400 0.123 0.000 2.453 64 D HA 0.292 4.932 4.640 0.001 0.000 0.282 64 D C 0.606 176.886 176.300 -0.035 0.000 1.222 64 D CA -0.385 53.690 54.000 0.124 0.000 1.079 64 D CB 0.248 41.183 40.800 0.224 0.000 1.128 64 D HN 0.472 nan 8.370 nan 0.000 0.568 65 F N -0.593 119.261 119.950 -0.160 0.000 2.084 65 F HA 0.116 4.644 4.527 0.001 0.000 0.296 65 F C -0.767 174.879 175.800 -0.256 0.000 1.111 65 F CA 0.378 58.095 58.000 -0.472 0.000 1.224 65 F CB -2.218 36.660 39.000 -0.204 0.000 0.991 65 F HN 0.234 nan 8.300 nan 0.000 0.471 66 P HA -0.136 nan 4.420 nan 0.000 0.213 66 P C 1.529 178.831 177.300 0.003 0.000 1.170 66 P CA 1.522 64.639 63.100 0.027 0.000 0.893 66 P CB -0.054 31.662 31.700 0.026 0.000 0.784 67 E N -1.615 118.609 120.200 0.039 0.000 2.279 67 E HA -0.245 4.105 4.350 0.001 0.000 0.205 67 E C 1.676 178.302 176.600 0.043 0.000 1.028 67 E CA 1.240 57.663 56.400 0.038 0.000 0.830 67 E CB -0.554 29.189 29.700 0.071 0.000 0.736 67 E HN 0.302 nan 8.360 nan 0.000 0.478 68 F N 0.113 119.975 119.950 -0.147 0.000 2.222 68 F HA -0.053 4.474 4.527 0.000 0.000 0.285 68 F C 2.076 177.745 175.800 -0.218 0.000 1.068 68 F CA 0.283 58.177 58.000 -0.177 0.000 1.265 68 F CB -0.616 38.185 39.000 -0.333 0.000 1.087 68 F HN -0.043 nan 8.300 nan 0.000 0.511 69 L N 1.164 122.177 121.223 -0.351 0.000 2.051 69 L HA -0.110 4.231 4.340 0.001 0.000 0.214 69 L C 1.192 177.794 176.870 -0.445 0.000 1.076 69 L CA 1.835 56.382 54.840 -0.489 0.000 0.758 69 L CB -1.652 40.304 42.059 -0.172 0.000 0.890 69 L HN 0.215 nan 8.230 nan 0.000 0.433 74 R N 0.699 121.142 120.500 -0.094 0.000 2.293 74 R HA -0.218 4.122 4.340 0.001 0.000 0.245 74 R C 0.950 177.220 176.300 -0.050 0.000 1.105 74 R CA 2.330 58.392 56.100 -0.063 0.000 0.916 74 R CB -0.814 29.451 30.300 -0.058 0.000 0.963 74 R HN 0.620 nan 8.270 nan 0.000 0.429 78 D N -1.668 118.726 120.400 -0.010 0.000 2.278 78 D HA -0.035 4.605 4.640 0.001 0.000 0.228 78 D C -0.417 175.886 176.300 0.005 0.000 1.364 78 D CA 0.316 54.313 54.000 -0.004 0.000 1.345 78 D CB 0.768 41.564 40.800 -0.007 0.000 1.961 78 D HN 0.144 nan 8.370 nan 0.000 0.396 79 T N 0.666 115.225 114.554 0.008 0.000 2.928 79 T HA 0.151 4.501 4.350 0.001 0.000 0.305 79 T C -0.108 174.606 174.700 0.025 0.000 1.035 79 T CA 0.846 62.956 62.100 0.017 0.000 1.145 79 T CB 0.464 69.343 68.868 0.019 0.000 0.963 79 T HN 0.095 nan 8.240 nan 0.000 0.545 80 D N 1.926 122.343 120.400 0.028 0.000 2.619 80 D HA 0.031 4.671 4.640 0.001 0.000 0.300 80 D C 1.623 177.947 176.300 0.041 0.000 1.502 80 D CA 0.211 54.231 54.000 0.034 0.000 0.865 80 D CB -0.121 40.696 40.800 0.029 0.000 1.343 80 D HN 0.641 nan 8.370 nan 0.000 0.447 81 S N 0.795 116.520 115.700 0.041 0.000 2.399 81 S HA -0.214 4.257 4.470 0.001 0.000 0.231 81 S C 1.778 176.420 174.600 0.069 0.000 1.022 81 S CA 1.112 59.342 58.200 0.050 0.000 0.983 81 S CB -0.214 63.009 63.200 0.039 0.000 0.803 81 S HN 0.360 nan 8.310 nan 0.000 0.480 82 E N 1.259 121.498 120.200 0.066 0.000 2.301 82 E HA -0.321 4.029 4.350 0.001 0.000 0.202 82 E C 1.790 178.459 176.600 0.116 0.000 1.017 82 E CA 1.639 58.093 56.400 0.090 0.000 0.831 82 E CB -0.186 29.559 29.700 0.075 0.000 0.742 82 E HN 0.695 nan 8.360 nan 0.000 0.491 83 E N 0.280 120.533 120.200 0.088 0.000 2.042 83 E HA -0.108 4.243 4.350 0.001 0.000 0.189 83 E C 1.800 178.462 176.600 0.102 0.000 0.974 83 E CA 1.264 57.712 56.400 0.079 0.000 0.806 83 E CB 0.023 29.755 29.700 0.052 0.000 0.769 83 E HN 0.219 nan 8.360 nan 0.000 0.451 84 E N 0.490 120.751 120.200 0.101 0.000 2.049 84 E HA -0.193 4.157 4.350 0.001 0.000 0.198 84 E C 2.036 178.746 176.600 0.184 0.000 1.007 84 E CA 1.400 57.872 56.400 0.119 0.000 0.809 84 E CB -0.280 29.480 29.700 0.100 0.000 0.749 84 E HN 0.301 nan 8.360 nan 0.000 0.450 85 I N 0.428 121.121 120.570 0.204 0.000 2.315 85 I HA -0.338 3.832 4.170 0.001 0.000 0.251 85 I C 2.538 178.943 176.117 0.481 0.000 1.125 85 I CA 1.260 62.746 61.300 0.309 0.000 1.392 85 I CB -0.207 37.924 38.000 0.219 0.000 1.065 85 I HN 0.079 nan 8.210 nan 0.000 0.424 86 R N 0.957 121.676 120.500 0.364 0.000 2.193 86 R HA -0.099 4.241 4.340 0.001 0.000 0.213 86 R C 1.838 178.271 176.300 0.221 0.000 1.055 86 R CA 0.989 57.270 56.100 0.302 0.000 0.995 86 R CB 0.096 30.405 30.300 0.015 0.000 0.893 86 R HN 0.423 nan 8.270 nan 0.000 0.459 87 E N -0.042 120.278 120.200 0.199 0.000 2.190 87 E HA -0.007 4.344 4.350 0.001 0.000 0.191 87 E C 1.930 178.655 176.600 0.208 0.000 0.978 87 E CA 0.610 57.102 56.400 0.153 0.000 0.839 87 E CB 0.082 29.846 29.700 0.106 0.000 0.787 87 E HN 0.385 nan 8.360 nan 0.000 0.473 88 A N 1.752 124.752 122.820 0.299 0.000 1.865 88 A HA -0.228 4.093 4.320 0.001 0.000 0.217 88 A C 2.008 179.841 177.584 0.416 0.000 1.191 88 A CA 1.371 53.652 52.037 0.407 0.000 0.623 88 A CB -0.932 18.369 19.000 0.502 0.000 0.826 88 A HN 0.315 nan 8.150 nan 0.000 0.444 89 F N 0.826 120.844 119.950 0.114 0.000 2.043 89 F HA -0.254 4.273 4.527 0.001 0.000 0.297 89 F C 2.473 178.198 175.800 -0.126 0.000 1.121 89 F CA 2.319 60.062 58.000 -0.427 0.000 1.199 89 F CB -0.252 38.432 39.000 -0.526 0.000 0.968 89 F HN 0.126 nan 8.300 nan 0.000 0.478 90 R N -0.186 120.380 120.500 0.109 0.000 2.200 90 R HA -0.145 4.195 4.340 0.001 0.000 0.234 90 R C 2.077 178.328 176.300 -0.081 0.000 1.127 90 R CA 1.277 57.375 56.100 -0.005 0.000 0.989 90 R CB -0.794 29.546 30.300 0.067 0.000 0.869 90 R HN 0.314 nan 8.270 nan 0.000 0.459 91 V N 0.211 120.116 119.914 -0.016 0.000 2.323 91 V HA -0.196 3.924 4.120 0.001 0.000 0.244 91 V C 1.778 177.780 176.094 -0.152 0.000 1.041 91 V CA 1.685 63.948 62.300 -0.062 0.000 1.025 91 V CB -0.410 31.390 31.823 -0.037 0.000 0.656 91 V HN 0.128 nan 8.190 nan 0.000 0.451 92 F N 0.311 120.123 119.950 -0.230 0.000 2.407 92 F HA 0.003 4.531 4.527 0.001 0.000 0.299 92 F C 1.332 176.944 175.800 -0.312 0.000 1.097 92 F CA 0.828 58.690 58.000 -0.230 0.000 1.422 92 F CB -0.283 38.575 39.000 -0.236 0.000 1.067 92 F HN 0.200 nan 8.300 nan 0.000 0.539 93 D N 0.816 121.028 120.400 -0.314 0.000 2.551 93 D HA -0.002 4.638 4.640 0.001 0.000 0.223 93 D C 1.221 177.445 176.300 -0.127 0.000 1.144 93 D CA 0.157 53.979 54.000 -0.297 0.000 1.025 93 D CB 0.105 40.597 40.800 -0.514 0.000 1.085 93 D HN -0.080 nan 8.370 nan 0.000 0.506 94 K N 1.372 121.736 120.400 -0.059 0.000 2.281 94 K HA -0.120 4.201 4.320 0.001 0.000 0.203 94 K C 0.917 177.509 176.600 -0.014 0.000 1.046 94 K CA 1.017 57.291 56.287 -0.022 0.000 0.938 94 K CB 0.127 32.648 32.500 0.034 0.000 0.737 94 K HN 0.602 nan 8.250 nan 0.000 0.458 95 D N -1.492 118.903 120.400 -0.009 0.000 2.369 95 D HA 0.035 4.675 4.640 0.001 0.000 0.211 95 D C 1.031 177.339 176.300 0.013 0.000 1.077 95 D CA 0.735 54.736 54.000 0.003 0.000 0.842 95 D CB 0.227 41.032 40.800 0.010 0.000 0.947 95 D HN 0.168 nan 8.370 nan 0.000 0.509 96 G N 1.868 110.675 108.800 0.011 0.000 2.132 96 G HA2 -0.350 3.611 3.960 0.001 0.000 0.234 96 G HA3 -0.350 3.611 3.960 0.001 0.000 0.234 96 G C 0.650 175.583 174.900 0.054 0.000 0.989 96 G CA 0.388 45.502 45.100 0.023 0.000 0.676 96 G HN 0.616 nan 8.290 nan 0.000 0.522 97 N N -0.238 118.514 118.700 0.087 0.000 2.412 97 N HA 0.319 5.060 4.740 0.001 0.000 0.184 97 N C 1.755 177.376 175.510 0.185 0.000 1.101 97 N CA 0.546 53.696 53.050 0.167 0.000 0.881 97 N CB 0.121 38.741 38.487 0.221 0.000 0.969 97 N HN 1.401 nan 8.380 nan 0.000 0.459 98 G N -0.340 108.517 108.800 0.095 0.000 2.179 98 G HA2 -0.284 3.676 3.960 0.001 0.000 0.260 98 G HA3 -0.284 3.676 3.960 0.001 0.000 0.260 98 G C -0.481 174.336 174.900 -0.138 0.000 0.977 98 G CA 0.318 45.415 45.100 -0.005 0.000 0.641 98 G HN 0.450 nan 8.290 nan 0.000 0.533 99 Y N -0.977 119.451 120.300 0.214 0.000 2.545 99 Y HA 0.719 5.269 4.550 0.001 0.000 0.348 99 Y C 0.418 176.338 175.900 0.034 0.000 1.002 99 Y CA -1.217 57.000 58.100 0.195 0.000 1.039 99 Y CB 1.648 40.179 38.460 0.119 0.000 1.271 99 Y HN 0.052 nan 8.280 nan 0.000 0.467 100 I N 2.631 123.318 120.570 0.194 0.000 2.354 100 I HA 0.301 4.471 4.170 0.001 0.000 0.286 100 I C -0.474 175.715 176.117 0.120 0.000 1.007 100 I CA -0.447 60.881 61.300 0.047 0.000 1.167 100 I CB 1.078 39.060 38.000 -0.031 0.000 1.320 100 I HN 0.629 nan 8.210 nan 0.000 0.458 101 S N 4.411 120.168 115.700 0.095 0.000 2.617 101 S HA 0.518 4.989 4.470 0.001 0.000 0.283 101 S C 1.151 175.801 174.600 0.084 0.000 1.189 101 S CA -0.346 57.903 58.200 0.082 0.000 1.036 101 S CB 1.988 65.222 63.200 0.056 0.000 1.014 101 S HN 0.692 nan 8.310 nan 0.000 0.522 102 A N 2.120 124.983 122.820 0.073 0.000 1.986 102 A HA 0.046 4.367 4.320 0.001 0.000 0.220 102 A C 2.308 179.937 177.584 0.075 0.000 1.171 102 A CA 1.919 54.001 52.037 0.075 0.000 0.640 102 A CB -1.588 17.446 19.000 0.056 0.000 0.811 102 A HN 1.337 nan 8.150 nan 0.000 0.451 103 A N 0.836 123.690 122.820 0.057 0.000 1.865 103 A HA -0.209 4.111 4.320 0.001 0.000 0.217 103 A C 1.974 179.603 177.584 0.075 0.000 1.191 103 A CA 1.726 53.789 52.037 0.044 0.000 0.623 103 A CB -0.626 18.381 19.000 0.012 0.000 0.826 103 A HN 0.785 nan 8.150 nan 0.000 0.444 104 E N -0.517 119.734 120.200 0.085 0.000 2.358 104 E HA -0.056 4.295 4.350 0.001 0.000 0.195 104 E C 1.804 178.513 176.600 0.182 0.000 1.010 104 E CA 0.837 57.315 56.400 0.129 0.000 0.856 104 E CB -0.327 29.424 29.700 0.086 0.000 0.795 104 E HN 0.442 nan 8.360 nan 0.000 0.504 105 L N 2.123 123.460 121.223 0.189 0.000 1.973 105 L HA -0.102 4.239 4.340 0.001 0.000 0.208 105 L C 2.737 179.724 176.870 0.195 0.000 1.073 105 L CA 1.975 56.973 54.840 0.264 0.000 0.746 105 L CB -0.643 41.536 42.059 0.200 0.000 0.891 105 L HN 0.013 nan 8.230 nan 0.000 0.433 106 R N -1.698 118.888 120.500 0.144 0.000 2.140 106 R HA -0.321 4.020 4.340 0.001 0.000 0.250 106 R C 2.384 178.757 176.300 0.122 0.000 1.150 106 R CA 2.102 58.270 56.100 0.114 0.000 0.966 106 R CB -0.560 29.796 30.300 0.093 0.000 0.869 106 R HN 0.659 nan 8.270 nan 0.000 0.445 107 H N 0.180 119.262 119.070 0.020 0.000 2.269 107 H HA -0.011 4.546 4.556 0.000 0.000 0.299 107 H C 0.729 176.031 175.328 -0.045 0.000 1.058 107 H CA 1.726 57.767 56.048 -0.013 0.000 1.246 107 H CB -0.701 29.049 29.762 -0.021 0.000 1.376 107 H HN 0.005 nan 8.280 nan 0.000 0.503 111 N N 1.575 120.184 118.700 -0.151 0.000 2.205 111 N HA 0.082 4.822 4.740 0.001 0.000 0.186 111 N C 1.366 176.814 175.510 -0.103 0.000 1.015 111 N CA 1.411 54.373 53.050 -0.146 0.000 0.862 111 N CB -0.265 38.089 38.487 -0.221 0.000 0.986 111 N HN 0.425 nan 8.380 nan 0.000 0.429 112 L N 0.128 121.289 121.223 -0.103 0.000 2.610 112 L HA 0.084 4.424 4.340 0.001 0.000 0.232 112 L C 0.972 177.821 176.870 -0.036 0.000 1.149 112 L CA 0.007 54.807 54.840 -0.066 0.000 0.872 112 L CB -0.280 41.742 42.059 -0.062 0.000 0.992 112 L HN 0.242 nan 8.230 nan 0.000 0.447 113 G N 0.939 109.717 108.800 -0.037 0.000 2.203 113 G HA2 -0.254 3.706 3.960 0.001 0.000 0.231 113 G HA3 -0.254 3.706 3.960 0.001 0.000 0.231 113 G C -0.176 174.721 174.900 -0.005 0.000 1.058 113 G CA -0.043 45.045 45.100 -0.019 0.000 0.781 113 G HN 0.348 nan 8.290 nan 0.000 0.496 114 E N 0.324 120.523 120.200 -0.001 0.000 2.185 114 E HA 0.589 4.939 4.350 0.001 0.000 0.261 114 E C -0.029 176.581 176.600 0.016 0.000 0.879 114 E CA -1.030 55.377 56.400 0.012 0.000 0.756 114 E CB 0.609 30.324 29.700 0.025 0.000 1.152 114 E HN -0.023 nan 8.360 nan 0.000 0.416 115 K N 4.516 124.926 120.400 0.016 0.000 2.315 115 K HA 0.287 4.607 4.320 0.001 0.000 0.291 115 K C -0.459 176.155 176.600 0.023 0.000 1.074 115 K CA -0.104 56.194 56.287 0.018 0.000 0.936 115 K CB -0.091 32.418 32.500 0.014 0.000 1.049 115 K HN 0.600 nan 8.250 nan 0.000 0.471 116 L N 1.688 122.928 121.223 0.029 0.000 2.325 116 L HA 0.294 4.635 4.340 0.001 0.000 0.278 116 L C 0.796 177.685 176.870 0.030 0.000 1.023 116 L CA -0.863 53.997 54.840 0.033 0.000 0.811 116 L CB 1.857 43.943 42.059 0.045 0.000 1.249 116 L HN 0.457 nan 8.230 nan 0.000 0.431 117 T N -0.881 113.689 114.554 0.027 0.000 2.814 117 T HA -0.013 4.337 4.350 0.001 0.000 0.297 117 T C 0.970 175.686 174.700 0.026 0.000 0.956 117 T CA -0.424 61.691 62.100 0.024 0.000 1.123 117 T CB 0.584 69.463 68.868 0.019 0.000 0.902 117 T HN 0.659 nan 8.240 nan 0.000 0.528 118 D N 2.925 123.340 120.400 0.025 0.000 2.276 118 D HA -0.160 4.480 4.640 0.001 0.000 0.200 118 D C 1.663 177.978 176.300 0.025 0.000 1.004 118 D CA 1.509 55.524 54.000 0.026 0.000 0.898 118 D CB 0.328 41.140 40.800 0.021 0.000 0.906 118 D HN 0.729 nan 8.370 nan 0.000 0.457 119 E N 0.426 120.639 120.200 0.021 0.000 2.008 119 E HA -0.103 4.247 4.350 0.001 0.000 0.191 119 E C 1.752 178.365 176.600 0.022 0.000 0.986 119 E CA 0.567 56.979 56.400 0.019 0.000 0.807 119 E CB -0.728 28.982 29.700 0.016 0.000 0.766 119 E HN 0.507 nan 8.360 nan 0.000 0.450 120 E N 0.989 121.203 120.200 0.023 0.000 2.495 120 E HA -0.036 4.314 4.350 0.001 0.000 0.204 120 E C 1.344 177.964 176.600 0.032 0.000 1.163 120 E CA -0.081 56.334 56.400 0.025 0.000 0.922 120 E CB 0.158 29.872 29.700 0.023 0.000 0.918 120 E HN -0.009 nan 8.360 nan 0.000 0.537 121 V N 0.311 120.247 119.914 0.036 0.000 2.840 121 V HA -0.119 4.001 4.120 0.001 0.000 0.234 121 V C 1.521 177.641 176.094 0.044 0.000 1.159 121 V CA 0.612 62.940 62.300 0.047 0.000 1.194 121 V CB 0.168 32.023 31.823 0.054 0.000 0.971 121 V HN 0.161 nan 8.190 nan 0.000 0.494 122 D N 0.102 120.524 120.400 0.037 0.000 2.315 122 D HA -0.133 4.507 4.640 0.001 0.000 0.211 122 D C 1.361 177.679 176.300 0.030 0.000 0.977 122 D CA 0.938 54.958 54.000 0.033 0.000 0.894 122 D CB 0.137 40.953 40.800 0.026 0.000 0.910 122 D HN 0.274 nan 8.370 nan 0.000 0.490 126 R N 1.793 122.314 120.500 0.036 0.000 2.070 126 R HA -0.162 4.179 4.340 0.001 0.000 0.233 126 R C 1.837 178.152 176.300 0.025 0.000 1.137 126 R CA 2.334 58.451 56.100 0.029 0.000 0.945 126 R CB -0.011 30.302 30.300 0.022 0.000 0.845 126 R HN 0.341 nan 8.270 nan 0.000 0.430 127 E N -0.697 119.514 120.200 0.018 0.000 2.409 127 E HA -0.129 4.222 4.350 0.001 0.000 0.198 127 E C 1.034 177.638 176.600 0.007 0.000 1.024 127 E CA 0.844 57.249 56.400 0.009 0.000 0.861 127 E CB 0.138 29.839 29.700 0.002 0.000 0.788 127 E HN 0.459 nan 8.360 nan 0.000 0.521 128 A N 0.256 123.087 122.820 0.019 0.000 2.197 128 A HA 0.041 4.361 4.320 0.001 0.000 0.210 128 A C 0.586 178.196 177.584 0.043 0.000 1.180 128 A CA -0.124 51.926 52.037 0.023 0.000 0.846 128 A CB 0.325 19.349 19.000 0.040 0.000 0.884 128 A HN 0.153 nan 8.150 nan 0.000 0.487 129 D N -0.050 120.378 120.400 0.048 0.000 2.317 129 D HA 0.407 5.047 4.640 0.001 0.000 0.252 129 D C 0.772 177.093 176.300 0.036 0.000 1.174 129 D CA -0.030 54.003 54.000 0.055 0.000 0.866 129 D CB 0.615 41.447 40.800 0.055 0.000 1.127 129 D HN 0.278 nan 8.370 nan 0.000 0.467 130 I N 1.865 122.456 120.570 0.036 0.000 3.445 130 I HA -0.026 4.145 4.170 0.001 0.000 0.288 130 I C 1.444 177.575 176.117 0.025 0.000 1.198 130 I CA 0.068 61.382 61.300 0.023 0.000 1.417 130 I CB 0.186 38.195 38.000 0.015 0.000 1.205 130 I HN 0.371 nan 8.210 nan 0.000 0.448 131 D N 0.900 121.321 120.400 0.035 0.000 2.349 131 D HA 0.021 4.662 4.640 0.001 0.000 0.215 131 D C 1.545 177.861 176.300 0.027 0.000 1.016 131 D CA 0.927 54.946 54.000 0.032 0.000 0.870 131 D CB 0.098 40.923 40.800 0.042 0.000 0.917 131 D HN 0.341 nan 8.370 nan 0.000 0.524 132 G N 1.886 110.703 108.800 0.029 0.000 2.136 132 G HA2 -0.277 3.684 3.960 0.001 0.000 0.242 132 G HA3 -0.277 3.684 3.960 0.001 0.000 0.242 132 G C 0.370 175.279 174.900 0.015 0.000 0.989 132 G CA 0.376 45.489 45.100 0.021 0.000 0.682 132 G HN 0.562 nan 8.290 nan 0.000 0.522 133 D N 0.187 120.599 120.400 0.019 0.000 2.325 133 D HA 0.326 4.966 4.640 0.001 0.000 0.234 133 D C 1.778 178.072 176.300 -0.010 0.000 1.122 133 D CA 0.459 54.455 54.000 -0.006 0.000 0.850 133 D CB -0.498 40.289 40.800 -0.023 0.000 0.921 133 D HN 1.477 nan 8.370 nan 0.000 0.513 134 G N 0.848 109.656 108.800 0.013 0.000 2.353 134 G HA2 -0.342 3.618 3.960 0.001 0.000 0.258 134 G HA3 -0.342 3.618 3.960 0.001 0.000 0.258 134 G C 0.326 175.250 174.900 0.040 0.000 1.013 134 G CA 0.864 45.975 45.100 0.018 0.000 0.622 134 G HN 0.640 nan 8.290 nan 0.000 0.535 135 Q N -0.223 119.610 119.800 0.054 0.000 2.333 135 Q HA 0.754 5.095 4.340 0.001 0.000 0.266 135 Q C -0.206 175.912 176.000 0.196 0.000 1.053 135 Q CA -0.620 55.256 55.803 0.122 0.000 0.890 135 Q CB 2.543 31.352 28.738 0.118 0.000 1.337 135 Q HN 0.970 nan 8.270 nan 0.000 0.474 136 V N -0.429 119.641 119.914 0.261 0.000 2.448 136 V HA 0.527 4.647 4.120 0.001 0.000 0.295 136 V C -0.990 175.335 176.094 0.386 0.000 1.025 136 V CA -0.893 61.577 62.300 0.283 0.000 0.859 136 V CB 0.899 32.889 31.823 0.279 0.000 0.988 136 V HN 0.903 nan 8.190 nan 0.000 0.431 137 N N 3.037 121.908 118.700 0.285 0.000 2.478 137 N HA 0.285 5.025 4.740 0.001 0.000 0.275 137 N C 0.670 176.116 175.510 -0.107 0.000 1.221 137 N CA -0.676 52.429 53.050 0.091 0.000 0.979 137 N CB 0.359 38.836 38.487 -0.016 0.000 1.202 137 N HN 0.682 nan 8.380 nan 0.000 0.564 138 Y N 0.171 120.033 120.300 -0.730 0.000 2.102 138 Y HA -0.297 4.253 4.550 0.000 0.000 0.280 138 Y C 1.592 177.304 175.900 -0.313 0.000 1.178 138 Y CA 2.352 59.826 58.100 -1.044 0.000 1.146 138 Y CB -0.418 37.455 38.460 -0.979 0.000 0.968 138 Y HN 0.703 nan 8.280 nan 0.000 0.504 139 E N 0.410 120.362 120.200 -0.413 0.000 2.021 139 E HA -0.229 4.121 4.350 0.001 0.000 0.200 139 E C 2.151 178.628 176.600 -0.206 0.000 1.015 139 E CA 2.086 58.290 56.400 -0.328 0.000 0.824 139 E CB -0.423 29.193 29.700 -0.140 0.000 0.762 139 E HN 0.637 nan 8.360 nan 0.000 0.454 140 E N -0.350 119.807 120.200 -0.071 0.000 2.114 140 E HA -0.237 4.113 4.350 0.001 0.000 0.199 140 E C 1.923 178.527 176.600 0.006 0.000 1.008 140 E CA 1.132 57.529 56.400 -0.006 0.000 0.810 140 E CB -0.296 29.444 29.700 0.068 0.000 0.739 140 E HN 0.181 nan 8.360 nan 0.000 0.456 141 F N 1.091 120.962 119.950 -0.133 0.000 2.069 141 F HA -0.241 4.286 4.527 0.000 0.000 0.298 141 F C 2.232 177.923 175.800 -0.180 0.000 1.113 141 F CA 1.217 59.161 58.000 -0.094 0.000 1.214 141 F CB -0.398 38.625 39.000 0.037 0.000 0.978 141 F HN -0.201 nan 8.300 nan 0.000 0.474 142 V N 0.523 120.322 119.914 -0.192 0.000 2.380 142 V HA -0.279 3.841 4.120 0.001 0.000 0.251 142 V C 1.557 177.513 176.094 -0.230 0.000 1.063 142 V CA 1.320 63.440 62.300 -0.299 0.000 1.055 142 V CB -0.745 30.770 31.823 -0.514 0.000 0.657 142 V HN 0.323 nan 8.190 nan 0.000 0.455 147 A N 3.125 125.898 122.820 -0.079 0.000 2.573 147 A HA 0.432 4.752 4.320 0.001 0.000 0.250 147 A C 0.476 178.027 177.584 -0.056 0.000 1.049 147 A CA 0.498 52.499 52.037 -0.060 0.000 0.767 147 A CB -0.226 18.736 19.000 -0.062 0.000 0.965 147 A HN 0.680 nan 8.150 nan 0.000 0.514 148 K N 0.000 120.376 120.400 -0.041 0.000 2.780 148 K HA 0.000 4.320 4.320 0.001 0.000 0.191 148 K CA 0.000 56.266 56.287 -0.035 0.000 0.838 148 K CB 0.000 32.484 32.500 -0.027 0.000 1.064 148 K HN 0.000 nan 8.250 nan 0.000 0.543