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 2qqd_1_H DATA FIRST_RESID 13 DATA SEQUENCE KLPNTVSLVA GSSEGETPLN AFDGALLNAG IGNVALIRIS SIMPPEAEIV DATA SEQUENCE PLPKLPMGAL VPTAYGYIIS DVPGETISAA ISVAIPKDKS LCGLIMEYEG DATA SEQUENCE KCSKKEAEKT VREMAKIGFE MRGWELDRIE SIAVEHTVEK LGCAFAAAAL DATA SEQUENCE WYK 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 13 K HA 0.000 nan 4.320 nan 0.000 0.191 13 K C 0.000 176.683 176.600 0.138 0.000 0.988 13 K CA 0.000 56.310 56.287 0.038 0.000 0.838 13 K CB 0.000 32.519 32.500 0.031 0.000 1.064 14 L N 2.492 123.793 121.223 0.130 0.000 2.379 14 L HA 0.490 4.830 4.340 0.000 0.000 0.269 14 L C -2.128 174.806 176.870 0.106 0.000 1.084 14 L CA -1.853 53.060 54.840 0.121 0.000 0.802 14 L CB 1.575 43.666 42.059 0.053 0.000 1.175 14 L HN 0.473 nan 8.230 nan 0.000 0.448 15 P HA 0.022 nan 4.420 nan 0.000 0.267 15 P C -0.704 176.464 177.300 -0.219 0.000 1.200 15 P CA 0.098 62.892 63.100 -0.511 0.000 0.772 15 P CB 0.405 31.857 31.700 -0.414 0.000 0.855 16 N N -1.519 117.050 118.700 -0.220 0.000 2.159 16 N HA 0.090 4.830 4.740 0.000 0.000 0.217 16 N C -0.426 175.055 175.510 -0.048 0.000 1.223 16 N CA -0.263 52.743 53.050 -0.073 0.000 0.896 16 N CB 0.087 38.566 38.487 -0.014 0.000 1.064 16 N HN 0.378 nan 8.380 nan 0.000 0.518 17 T N -2.909 111.602 114.554 -0.070 0.000 2.906 17 T HA 0.721 5.071 4.350 0.000 0.000 0.295 17 T C -1.060 173.648 174.700 0.013 0.000 1.075 17 T CA -0.935 61.165 62.100 0.000 0.000 1.005 17 T CB 2.044 70.944 68.868 0.053 0.000 1.136 17 T HN -0.017 nan 8.240 nan 0.000 0.498 18 V N 0.822 120.757 119.914 0.036 0.000 2.808 18 V HA 0.765 4.886 4.120 0.000 0.000 0.308 18 V C -1.393 174.728 176.094 0.045 0.000 1.099 18 V CA -0.335 61.991 62.300 0.043 0.000 0.920 18 V CB 2.329 34.174 31.823 0.037 0.000 1.014 18 V HN 1.215 nan 8.190 nan 0.000 0.425 19 S N 6.550 122.278 115.700 0.046 0.000 2.557 19 S HA 0.742 5.212 4.470 0.000 0.000 0.291 19 S C -1.115 173.501 174.600 0.026 0.000 1.116 19 S CA -0.481 57.740 58.200 0.035 0.000 0.992 19 S CB 1.547 64.767 63.200 0.034 0.000 1.028 19 S HN 0.620 nan 8.310 nan 0.000 0.484 20 L N 3.642 124.876 121.223 0.018 0.000 2.265 20 L HA 0.669 5.010 4.340 0.000 0.000 0.288 20 L C -0.010 176.863 176.870 0.004 0.000 1.058 20 L CA -0.259 54.585 54.840 0.007 0.000 0.809 20 L CB 1.052 43.115 42.059 0.005 0.000 1.179 20 L HN 0.555 nan 8.230 nan 0.000 0.429 21 V N 0.378 120.289 119.914 -0.005 0.000 3.130 21 V HA 1.093 5.214 4.120 0.000 0.000 0.310 21 V C -0.644 175.444 176.094 -0.010 0.000 1.158 21 V CA -0.745 61.560 62.300 0.008 0.000 1.029 21 V CB 1.799 33.643 31.823 0.035 0.000 1.057 21 V HN 0.934 nan 8.190 nan 0.000 0.436 22 A N 0.510 123.348 122.820 0.030 0.000 2.594 22 A HA 1.034 5.354 4.320 0.000 0.000 0.296 22 A C -0.296 177.342 177.584 0.090 0.000 1.061 22 A CA -0.012 52.053 52.037 0.046 0.000 0.689 22 A CB 1.428 20.431 19.000 0.006 0.000 1.280 22 A HN 2.442 nan 8.150 nan 0.000 0.406 23 G N -0.438 108.446 108.800 0.141 0.000 2.649 23 G HA2 0.880 4.840 3.960 0.000 0.000 0.290 23 G HA3 0.880 4.840 3.960 0.000 0.000 0.290 23 G C -0.723 174.202 174.900 0.043 0.000 1.426 23 G CA 0.243 45.382 45.100 0.065 0.000 0.794 23 G HN 2.124 nan 8.290 nan 0.000 0.483 24 S N -1.708 113.973 115.700 -0.031 0.000 2.570 24 S HA 0.890 5.360 4.470 0.000 0.000 0.270 24 S C -0.826 173.630 174.600 -0.240 0.000 1.149 24 S CA -0.078 58.039 58.200 -0.138 0.000 0.837 24 S CB 1.805 64.972 63.200 -0.055 0.000 1.124 24 S HN 2.003 nan 8.310 nan 0.000 0.465 25 S N 0.097 115.524 115.700 -0.455 0.000 2.578 25 S HA 0.482 4.952 4.470 0.000 0.000 0.272 25 S C -2.004 172.413 174.600 -0.305 0.000 1.145 25 S CA -0.617 57.401 58.200 -0.304 0.000 0.835 25 S CB 1.485 64.577 63.200 -0.180 0.000 1.104 25 S HN 0.760 nan 8.310 nan 0.000 0.458 26 E N 0.429 120.581 120.200 -0.080 0.000 2.254 26 E HA 0.700 5.050 4.350 0.000 0.000 0.261 26 E C 0.109 176.702 176.600 -0.012 0.000 1.051 26 E CA -0.527 55.884 56.400 0.019 0.000 0.902 26 E CB 1.621 31.381 29.700 0.100 0.000 1.168 26 E HN 0.875 nan 8.360 nan 0.000 0.423 27 G N 0.202 109.007 108.800 0.008 0.000 2.702 27 G HA2 0.159 4.120 3.960 0.000 0.000 0.296 27 G HA3 0.159 4.120 3.960 0.000 0.000 0.296 27 G C -0.025 174.881 174.900 0.011 0.000 1.463 27 G CA -0.520 44.580 45.100 -0.001 0.000 0.890 27 G HN 0.379 nan 8.290 nan 0.000 0.534 28 E N -0.645 119.558 120.200 0.005 0.000 2.268 28 E HA -0.007 4.344 4.350 0.000 0.000 0.195 28 E C 1.254 177.860 176.600 0.010 0.000 0.995 28 E CA 1.411 57.815 56.400 0.008 0.000 0.836 28 E CB 0.153 29.854 29.700 0.003 0.000 0.763 28 E HN 0.614 nan 8.360 nan 0.000 0.491 29 T N -4.046 110.513 114.554 0.010 0.000 2.864 29 T HA 0.246 4.596 4.350 0.000 0.000 0.299 29 T C -2.590 172.122 174.700 0.020 0.000 1.166 29 T CA -2.014 60.094 62.100 0.012 0.000 1.007 29 T CB 2.096 70.967 68.868 0.005 0.000 1.219 29 T HN -0.379 nan 8.240 nan 0.000 0.506 30 P HA -0.029 nan 4.420 nan 0.000 0.215 30 P C 1.619 178.945 177.300 0.044 0.000 1.153 30 P CA 0.360 63.486 63.100 0.044 0.000 0.853 30 P CB 0.046 31.770 31.700 0.040 0.000 0.788 31 L N -0.428 120.803 121.223 0.013 0.000 2.056 31 L HA -0.101 4.239 4.340 0.000 0.000 0.207 31 L C 1.645 178.542 176.870 0.046 0.000 1.078 31 L CA 1.951 56.799 54.840 0.013 0.000 0.749 31 L CB -1.524 40.522 42.059 -0.021 0.000 0.901 31 L HN -0.115 nan 8.230 nan 0.000 0.433 32 N N -0.710 117.999 118.700 0.014 0.000 2.244 32 N HA -0.121 4.619 4.740 0.000 0.000 0.183 32 N C 1.809 177.305 175.510 -0.024 0.000 1.016 32 N CA 1.128 54.172 53.050 -0.009 0.000 0.866 32 N CB -0.214 38.265 38.487 -0.013 0.000 0.980 32 N HN 0.492 nan 8.380 nan 0.000 0.430 33 A N 0.367 123.187 122.820 -0.000 0.000 1.897 33 A HA -0.100 4.220 4.320 0.000 0.000 0.215 33 A C 1.937 179.490 177.584 -0.052 0.000 1.181 33 A CA 0.794 52.817 52.037 -0.025 0.000 0.620 33 A CB -0.801 18.206 19.000 0.012 0.000 0.821 33 A HN 0.362 nan 8.150 nan 0.000 0.443 34 F N 1.268 121.118 119.950 -0.167 0.000 2.075 34 F HA -0.192 4.336 4.527 0.000 0.000 0.297 34 F C 1.903 177.497 175.800 -0.344 0.000 1.113 34 F CA 2.210 60.044 58.000 -0.276 0.000 1.218 34 F CB -0.440 38.363 39.000 -0.328 0.000 0.984 34 F HN 0.354 nan 8.300 nan 0.000 0.472 35 D N -0.250 120.031 120.400 -0.198 0.000 2.116 35 D HA -0.159 4.481 4.640 0.000 0.000 0.193 35 D C 2.464 178.563 176.300 -0.335 0.000 0.998 35 D CA 1.805 55.636 54.000 -0.283 0.000 0.836 35 D CB -0.893 39.839 40.800 -0.112 0.000 0.951 35 D HN 0.367 nan 8.370 nan 0.000 0.449 36 G N -0.122 108.534 108.800 -0.240 0.000 2.422 36 G HA2 -0.178 3.782 3.960 0.000 0.000 0.218 36 G HA3 -0.178 3.782 3.960 0.000 0.000 0.218 36 G C 1.698 176.438 174.900 -0.266 0.000 1.146 36 G CA 1.158 46.132 45.100 -0.209 0.000 0.769 36 G HN 0.444 nan 8.290 nan 0.000 0.547 37 A N 0.534 123.143 122.820 -0.352 0.000 1.930 37 A HA 0.136 4.456 4.320 0.000 0.000 0.217 37 A C 2.365 179.660 177.584 -0.482 0.000 1.175 37 A CA 1.021 52.847 52.037 -0.352 0.000 0.627 37 A CB -0.319 18.480 19.000 -0.335 0.000 0.815 37 A HN 0.284 nan 8.150 nan 0.000 0.443 38 L N -0.462 120.276 121.223 -0.809 0.000 2.012 38 L HA -0.171 4.169 4.340 0.000 0.000 0.210 38 L C 2.616 179.238 176.870 -0.414 0.000 1.073 38 L CA 1.670 55.998 54.840 -0.854 0.000 0.748 38 L CB -1.401 40.078 42.059 -0.967 0.000 0.891 38 L HN 0.408 nan 8.230 nan 0.000 0.431 39 L N -0.228 120.799 121.223 -0.326 0.000 2.012 39 L HA -0.267 4.073 4.340 0.000 0.000 0.210 39 L C 2.381 179.163 176.870 -0.147 0.000 1.073 39 L CA 1.550 56.269 54.840 -0.201 0.000 0.748 39 L CB -0.648 41.312 42.059 -0.165 0.000 0.891 39 L HN 0.450 nan 8.230 nan 0.000 0.431 40 N N 0.284 118.897 118.700 -0.145 0.000 2.443 40 N HA -0.153 4.587 4.740 0.000 0.000 0.184 40 N C 1.500 176.976 175.510 -0.057 0.000 1.037 40 N CA 1.145 54.143 53.050 -0.088 0.000 0.896 40 N CB 0.263 38.701 38.487 -0.081 0.000 0.959 40 N HN 0.352 nan 8.380 nan 0.000 0.442 41 A N -0.471 122.309 122.820 -0.067 0.000 2.147 41 A HA 0.370 4.690 4.320 0.000 0.000 0.211 41 A C 1.524 179.097 177.584 -0.017 0.000 1.160 41 A CA 0.958 52.996 52.037 0.003 0.000 0.781 41 A CB -0.026 19.045 19.000 0.118 0.000 0.842 41 A HN 0.401 nan 8.150 nan 0.000 0.475 42 G N -0.302 108.460 108.800 -0.062 0.000 2.179 42 G HA2 -0.206 3.754 3.960 0.000 0.000 0.220 42 G HA3 -0.206 3.754 3.960 0.000 0.000 0.220 42 G C 0.504 175.352 174.900 -0.087 0.000 0.990 42 G CA 0.183 45.244 45.100 -0.064 0.000 0.646 42 G HN 1.171 nan 8.290 nan 0.000 0.517 43 I N -1.864 118.641 120.570 -0.109 0.000 3.569 43 I HA 0.617 4.787 4.170 0.000 0.000 0.334 43 I C 1.311 177.312 176.117 -0.194 0.000 1.570 43 I CA 0.160 61.380 61.300 -0.132 0.000 1.082 43 I CB 0.341 38.291 38.000 -0.083 0.000 1.323 43 I HN 0.034 nan 8.210 nan 0.000 0.489 44 G N 1.242 109.922 108.800 -0.201 0.000 2.813 44 G HA2 0.006 3.966 3.960 0.000 0.000 0.209 44 G HA3 0.006 3.966 3.960 0.000 0.000 0.209 44 G C 0.660 175.464 174.900 -0.159 0.000 1.150 44 G CA -0.012 44.953 45.100 -0.224 0.000 0.785 44 G HN 0.561 nan 8.290 nan 0.000 0.535 45 N N -0.348 118.274 118.700 -0.130 0.000 2.328 45 N HA 0.306 5.046 4.740 0.000 0.000 0.247 45 N C -0.615 174.838 175.510 -0.096 0.000 1.165 45 N CA -0.357 52.633 53.050 -0.100 0.000 0.873 45 N CB 1.615 40.051 38.487 -0.085 0.000 1.125 45 N HN 0.207 nan 8.380 nan 0.000 0.513 46 V N -2.919 116.931 119.914 -0.108 0.000 3.040 46 V HA 0.878 4.998 4.120 0.000 0.000 0.312 46 V C -0.498 175.557 176.094 -0.065 0.000 1.115 46 V CA -1.443 60.797 62.300 -0.100 0.000 0.998 46 V CB 1.558 33.289 31.823 -0.154 0.000 1.042 46 V HN -0.059 nan 8.190 nan 0.000 0.433 47 A N 3.546 126.349 122.820 -0.027 0.000 2.276 47 A HA 0.752 5.072 4.320 0.000 0.000 0.300 47 A C -0.246 177.365 177.584 0.045 0.000 1.235 47 A CA -0.541 51.503 52.037 0.012 0.000 0.867 47 A CB -0.051 18.968 19.000 0.030 0.000 1.137 47 A HN 0.910 nan 8.150 nan 0.000 0.527 48 L N 3.599 124.866 121.223 0.074 0.000 2.305 48 L HA 0.294 4.634 4.340 0.000 0.000 0.281 48 L C -0.384 176.603 176.870 0.194 0.000 1.085 48 L CA -0.492 54.440 54.840 0.153 0.000 0.813 48 L CB 0.854 43.039 42.059 0.209 0.000 1.157 48 L HN 0.501 nan 8.230 nan 0.000 0.436 49 I N 4.432 125.117 120.570 0.192 0.000 2.347 49 I HA 0.235 4.405 4.170 0.000 0.000 0.283 49 I C 0.508 176.727 176.117 0.171 0.000 1.058 49 I CA -0.267 61.130 61.300 0.162 0.000 1.202 49 I CB 0.852 38.937 38.000 0.141 0.000 1.386 49 I HN 0.655 nan 8.210 nan 0.000 0.475 50 R N 7.034 127.633 120.500 0.166 0.000 2.522 50 R HA 0.333 4.673 4.340 0.000 0.000 0.284 50 R C -0.311 175.990 176.300 0.002 0.000 1.032 50 R CA 0.090 56.217 56.100 0.044 0.000 1.049 50 R CB 0.511 30.744 30.300 -0.113 0.000 0.956 50 R HN 0.674 nan 8.270 nan 0.000 0.422 51 I N 0.899 121.461 120.570 -0.014 0.000 2.846 51 I HA 0.388 4.558 4.170 0.000 0.000 0.307 51 I C 1.056 177.153 176.117 -0.034 0.000 1.053 51 I CA -0.961 60.338 61.300 -0.002 0.000 1.050 51 I CB 2.207 40.227 38.000 0.035 0.000 1.239 51 I HN 0.711 nan 8.210 nan 0.000 0.439 52 S N 3.296 118.985 115.700 -0.018 0.000 2.534 52 S HA -0.133 4.337 4.470 0.000 0.000 0.217 52 S C 0.880 175.471 174.600 -0.015 0.000 1.097 52 S CA 1.265 59.451 58.200 -0.023 0.000 1.288 52 S CB -0.903 62.290 63.200 -0.011 0.000 1.109 52 S HN 1.412 nan 8.310 nan 0.000 0.398 53 S N -0.336 115.367 115.700 0.005 0.000 2.653 53 S HA 0.429 4.899 4.470 0.000 0.000 0.155 53 S C -0.915 173.707 174.600 0.037 0.000 0.868 53 S CA -0.868 57.344 58.200 0.019 0.000 0.958 53 S CB -0.686 62.523 63.200 0.016 0.000 1.694 53 S HN 0.413 nan 8.310 nan 0.000 0.550 54 I N 2.275 122.871 120.570 0.043 0.000 2.582 54 I HA 0.524 4.694 4.170 0.000 0.000 0.292 54 I C -0.352 175.803 176.117 0.065 0.000 1.066 54 I CA -0.827 60.509 61.300 0.060 0.000 1.053 54 I CB 2.073 40.106 38.000 0.054 0.000 1.241 54 I HN 0.699 nan 8.210 nan 0.000 0.421 55 M N 7.892 127.542 119.600 0.083 0.000 2.205 55 M HA 0.506 4.987 4.480 0.000 0.000 0.344 55 M C -2.530 173.809 176.300 0.065 0.000 1.085 55 M CA -1.428 53.913 55.300 0.069 0.000 1.001 55 M CB 2.033 34.681 32.600 0.081 0.000 1.626 55 M HN 0.152 nan 8.290 nan 0.000 0.442 56 P HA 0.155 nan 4.420 nan 0.000 0.268 56 P C -2.630 174.686 177.300 0.027 0.000 1.208 56 P CA -0.490 62.628 63.100 0.030 0.000 0.777 56 P CB -0.330 31.377 31.700 0.011 0.000 0.875 57 P HA 0.000 nan 4.420 nan 0.000 0.268 57 P C 0.042 177.343 177.300 0.001 0.000 1.205 57 P CA 0.550 63.649 63.100 -0.001 0.000 0.771 57 P CB 0.064 31.747 31.700 -0.028 0.000 0.858 58 E N -1.013 119.189 120.200 0.002 0.000 3.799 58 E HA -0.270 4.080 4.350 0.000 0.000 0.320 58 E C 0.175 176.780 176.600 0.009 0.000 0.760 58 E CA 0.559 56.962 56.400 0.004 0.000 1.153 58 E CB -1.683 28.015 29.700 -0.003 0.000 1.589 58 E HN 0.634 nan 8.360 nan 0.000 0.448 59 A N 1.492 124.319 122.820 0.012 0.000 2.531 59 A HA 0.165 4.485 4.320 0.000 0.000 0.236 59 A C 0.317 177.910 177.584 0.015 0.000 1.062 59 A CA 0.526 52.568 52.037 0.007 0.000 0.760 59 A CB 0.353 19.357 19.000 0.008 0.000 0.995 59 A HN 0.278 nan 8.150 nan 0.000 0.501 60 E N 1.806 122.014 120.200 0.014 0.000 2.204 60 E HA 0.491 4.841 4.350 0.000 0.000 0.276 60 E C -0.971 175.644 176.600 0.025 0.000 0.974 60 E CA -0.594 55.818 56.400 0.019 0.000 0.815 60 E CB 0.766 30.478 29.700 0.020 0.000 1.119 60 E HN 0.590 nan 8.360 nan 0.000 0.393 61 I N 5.293 125.878 120.570 0.024 0.000 2.337 61 I HA 0.164 4.334 4.170 0.000 0.000 0.291 61 I C -0.035 176.098 176.117 0.027 0.000 1.046 61 I CA -0.434 60.882 61.300 0.026 0.000 1.324 61 I CB 0.648 38.661 38.000 0.021 0.000 1.409 61 I HN 0.308 nan 8.210 nan 0.000 0.494 62 V N 4.497 124.431 119.914 0.034 0.000 3.102 62 V HA 0.680 4.800 4.120 0.000 0.000 0.312 62 V C -2.805 173.310 176.094 0.035 0.000 1.135 62 V CA -2.598 59.723 62.300 0.036 0.000 1.022 62 V CB 1.575 33.427 31.823 0.048 0.000 1.056 62 V HN 0.389 nan 8.190 nan 0.000 0.436 63 P HA 0.227 nan 4.420 nan 0.000 0.269 63 P C -0.414 176.904 177.300 0.029 0.000 1.215 63 P CA -0.200 62.915 63.100 0.024 0.000 0.780 63 P CB 0.281 31.994 31.700 0.022 0.000 0.898 64 L N 5.061 126.294 121.223 0.017 0.000 2.559 64 L HA 0.138 4.479 4.340 0.000 0.000 0.274 64 L C -1.815 175.061 176.870 0.009 0.000 1.205 64 L CA -0.527 54.316 54.840 0.006 0.000 0.907 64 L CB -0.649 41.402 42.059 -0.014 0.000 1.153 64 L HN 0.352 nan 8.230 nan 0.000 0.490 65 P HA 0.145 nan 4.420 nan 0.000 0.281 65 P C -1.509 175.783 177.300 -0.013 0.000 1.281 65 P CA -0.866 62.259 63.100 0.042 0.000 0.811 65 P CB 0.595 32.381 31.700 0.142 0.000 1.154 66 K N 1.252 121.662 120.400 0.016 0.000 2.228 66 K HA 0.218 4.538 4.320 0.000 0.000 0.284 66 K C -0.277 176.300 176.600 -0.037 0.000 1.088 66 K CA -0.237 56.044 56.287 -0.010 0.000 0.941 66 K CB -0.818 31.694 32.500 0.020 0.000 1.158 66 K HN 0.351 nan 8.250 nan 0.000 0.438 67 L N 6.542 127.677 121.223 -0.147 0.000 2.331 67 L HA 0.276 4.616 4.340 0.000 0.000 0.278 67 L C -1.802 174.984 176.870 -0.140 0.000 1.106 67 L CA -2.266 52.409 54.840 -0.276 0.000 0.824 67 L CB 0.565 42.352 42.059 -0.454 0.000 1.142 67 L HN 0.518 nan 8.230 nan 0.000 0.443 68 P HA -0.011 nan 4.420 nan 0.000 0.265 68 P C -0.281 176.993 177.300 -0.045 0.000 1.187 68 P CA -0.215 62.886 63.100 0.003 0.000 0.766 68 P CB 0.454 32.208 31.700 0.090 0.000 0.820 69 M N 2.501 122.085 119.600 -0.026 0.000 2.238 69 M HA 0.310 4.790 4.480 0.000 0.000 0.350 69 M C 1.248 177.533 176.300 -0.025 0.000 1.321 69 M CA 1.561 56.839 55.300 -0.037 0.000 1.097 69 M CB -0.730 31.855 32.600 -0.025 0.000 1.713 69 M HN 0.683 nan 8.290 nan 0.000 0.455 70 G N 2.890 111.667 108.800 -0.038 0.000 2.159 70 G HA2 -0.184 3.776 3.960 0.000 0.000 0.256 70 G HA3 -0.184 3.776 3.960 0.000 0.000 0.256 70 G C 0.225 175.123 174.900 -0.004 0.000 0.977 70 G CA 0.136 45.224 45.100 -0.019 0.000 0.652 70 G HN 1.222 nan 8.290 nan 0.000 0.531 71 A N -0.183 122.621 122.820 -0.027 0.000 2.466 71 A HA 0.589 4.909 4.320 0.000 0.000 0.238 71 A C 0.709 178.306 177.584 0.022 0.000 1.074 71 A CA 0.309 52.350 52.037 0.007 0.000 0.774 71 A CB 0.255 19.173 19.000 -0.136 0.000 1.015 71 A HN 0.951 nan 8.150 nan 0.000 0.498 72 L N 2.719 124.019 121.223 0.128 0.000 2.259 72 L HA 0.324 4.664 4.340 0.000 0.000 0.288 72 L C -0.816 176.187 176.870 0.221 0.000 1.051 72 L CA -0.503 54.423 54.840 0.143 0.000 0.824 72 L CB 0.809 42.961 42.059 0.154 0.000 1.206 72 L HN 0.398 nan 8.230 nan 0.000 0.429 73 V N 4.802 124.796 119.914 0.134 0.000 2.347 73 V HA 0.301 4.421 4.120 0.000 0.000 0.280 73 V C -2.177 174.034 176.094 0.196 0.000 1.021 73 V CA -2.029 60.372 62.300 0.168 0.000 0.847 73 V CB 1.453 33.259 31.823 -0.029 0.000 0.990 73 V HN 0.541 nan 8.190 nan 0.000 0.444 74 P HA 0.230 nan 4.420 nan 0.000 0.265 74 P C -0.414 176.988 177.300 0.169 0.000 1.222 74 P CA 0.443 63.651 63.100 0.181 0.000 0.767 74 P CB 0.261 32.058 31.700 0.162 0.000 0.801 75 T N 2.449 117.118 114.554 0.191 0.000 2.921 75 T HA 0.624 4.974 4.350 0.000 0.000 0.297 75 T C -0.505 174.320 174.700 0.208 0.000 1.013 75 T CA -0.524 61.715 62.100 0.231 0.000 0.990 75 T CB 1.682 70.756 68.868 0.344 0.000 1.023 75 T HN 0.197 nan 8.240 nan 0.000 0.447 76 A N 3.416 126.320 122.820 0.140 0.000 2.274 76 A HA 0.818 5.138 4.320 0.000 0.000 0.309 76 A C -0.883 176.773 177.584 0.121 0.000 1.226 76 A CA -0.527 51.540 52.037 0.049 0.000 0.853 76 A CB -0.044 18.978 19.000 0.036 0.000 1.146 76 A HN 0.897 nan 8.150 nan 0.000 0.518 77 Y N -0.257 120.070 120.300 0.046 0.000 2.670 77 Y HA 0.808 5.358 4.550 0.000 0.000 0.334 77 Y C -0.177 175.753 175.900 0.049 0.000 1.185 77 Y CA -1.142 56.941 58.100 -0.028 0.000 1.053 77 Y CB 0.791 39.233 38.460 -0.030 0.000 1.298 77 Y HN 0.934 nan 8.280 nan 0.000 0.459 78 G N 0.632 109.605 108.800 0.289 0.000 2.682 78 G HA2 0.588 4.548 3.960 0.000 0.000 0.300 78 G HA3 0.588 4.548 3.960 0.000 0.000 0.300 78 G C -2.298 172.813 174.900 0.352 0.000 1.391 78 G CA -0.899 44.356 45.100 0.258 0.000 0.990 78 G HN 1.172 nan 8.290 nan 0.000 0.501 79 Y N 0.111 120.572 120.300 0.268 0.000 2.615 79 Y HA 0.841 5.391 4.550 0.000 0.000 0.341 79 Y C -1.318 174.679 175.900 0.163 0.000 1.089 79 Y CA -1.720 56.554 58.100 0.291 0.000 1.049 79 Y CB 2.105 40.911 38.460 0.577 0.000 1.296 79 Y HN 0.661 nan 8.280 nan 0.000 0.470 80 I N 2.884 123.535 120.570 0.134 0.000 2.656 80 I HA 0.614 4.785 4.170 0.000 0.000 0.292 80 I C -1.987 174.225 176.117 0.158 0.000 1.144 80 I CA -1.055 60.242 61.300 -0.005 0.000 1.038 80 I CB 1.858 39.828 38.000 -0.051 0.000 1.244 80 I HN 0.757 nan 8.210 nan 0.000 0.420 81 I N 6.037 126.685 120.570 0.130 0.000 2.465 81 I HA 0.468 4.639 4.170 0.000 0.000 0.291 81 I C -0.565 175.604 176.117 0.087 0.000 1.014 81 I CA -0.470 60.919 61.300 0.150 0.000 1.093 81 I CB 2.057 40.175 38.000 0.197 0.000 1.267 81 I HN 0.520 nan 8.210 nan 0.000 0.431 82 S N 3.623 119.376 115.700 0.088 0.000 2.540 82 S HA 0.345 4.815 4.470 0.000 0.000 0.275 82 S C -0.483 174.159 174.600 0.070 0.000 1.123 82 S CA -0.669 57.572 58.200 0.068 0.000 0.907 82 S CB 1.504 64.741 63.200 0.062 0.000 1.081 82 S HN 0.772 nan 8.310 nan 0.000 0.476 83 D N 2.709 123.140 120.400 0.051 0.000 2.440 83 D HA 0.105 4.745 4.640 0.000 0.000 0.216 83 D C -0.149 176.172 176.300 0.036 0.000 1.150 83 D CA -0.022 54.005 54.000 0.046 0.000 0.832 83 D CB 0.129 40.951 40.800 0.037 0.000 0.992 83 D HN 0.262 nan 8.370 nan 0.000 0.502 84 V N 2.494 122.428 119.914 0.034 0.000 2.372 84 V HA 0.221 4.341 4.120 0.000 0.000 0.261 84 V C -2.091 174.017 176.094 0.023 0.000 1.055 84 V CA -1.259 61.056 62.300 0.024 0.000 0.930 84 V CB 0.709 32.544 31.823 0.021 0.000 1.031 84 V HN -0.039 nan 8.190 nan 0.000 0.479 85 P HA 0.148 nan 4.420 nan 0.000 0.265 85 P C 1.124 178.425 177.300 0.002 0.000 1.187 85 P CA 1.448 64.554 63.100 0.010 0.000 0.766 85 P CB 0.614 32.319 31.700 0.008 0.000 0.820 86 G N 1.506 110.300 108.800 -0.010 0.000 2.234 86 G HA2 -0.313 3.647 3.960 0.000 0.000 0.260 86 G HA3 -0.313 3.647 3.960 0.000 0.000 0.260 86 G C 0.294 175.185 174.900 -0.014 0.000 0.987 86 G CA 0.128 45.217 45.100 -0.017 0.000 0.625 86 G HN 0.628 nan 8.290 nan 0.000 0.532 87 E N 1.357 121.556 120.200 -0.001 0.000 2.344 87 E HA 0.439 4.789 4.350 0.000 0.000 0.270 87 E C -0.128 176.477 176.600 0.007 0.000 1.021 87 E CA 0.183 56.588 56.400 0.008 0.000 0.887 87 E CB 0.308 30.021 29.700 0.020 0.000 0.997 87 E HN 0.147 nan 8.360 nan 0.000 0.429 88 T N 5.915 120.475 114.554 0.010 0.000 2.744 88 T HA 0.392 4.743 4.350 0.000 0.000 0.291 88 T C 0.015 174.738 174.700 0.039 0.000 0.957 88 T CA -0.487 61.622 62.100 0.016 0.000 1.002 88 T CB 0.057 68.931 68.868 0.010 0.000 0.919 88 T HN 0.422 nan 8.240 nan 0.000 0.468 89 I N -0.140 120.470 120.570 0.068 0.000 2.646 89 I HA 0.881 5.051 4.170 0.000 0.000 0.299 89 I C -0.415 175.750 176.117 0.079 0.000 1.036 89 I CA -0.766 60.575 61.300 0.068 0.000 1.074 89 I CB 2.346 40.396 38.000 0.084 0.000 1.258 89 I HN 0.379 nan 8.210 nan 0.000 0.430 90 S N 2.528 118.256 115.700 0.048 0.000 2.569 90 S HA 0.913 5.383 4.470 0.000 0.000 0.280 90 S C -0.827 173.784 174.600 0.019 0.000 1.111 90 S CA -0.693 57.539 58.200 0.054 0.000 0.887 90 S CB 2.017 65.258 63.200 0.070 0.000 1.095 90 S HN 1.005 nan 8.310 nan 0.000 0.476 91 A N 0.932 123.776 122.820 0.038 0.000 2.449 91 A HA 0.957 5.278 4.320 0.000 0.000 0.302 91 A C -0.910 176.694 177.584 0.033 0.000 1.048 91 A CA -0.642 51.403 52.037 0.015 0.000 0.708 91 A CB 1.454 20.473 19.000 0.030 0.000 1.274 91 A HN 1.252 nan 8.150 nan 0.000 0.410 92 A N 1.056 123.905 122.820 0.050 0.000 2.539 92 A HA 0.836 5.156 4.320 0.000 0.000 0.296 92 A C -1.378 176.232 177.584 0.044 0.000 1.073 92 A CA -0.346 51.726 52.037 0.060 0.000 0.700 92 A CB 1.196 20.265 19.000 0.115 0.000 1.296 92 A HN 1.817 nan 8.150 nan 0.000 0.405 93 I N 0.919 121.499 120.570 0.018 0.000 2.730 93 I HA 0.759 4.929 4.170 0.000 0.000 0.298 93 I C -0.199 175.928 176.117 0.018 0.000 1.089 93 I CA 0.170 61.478 61.300 0.012 0.000 1.041 93 I CB 2.417 40.404 38.000 -0.023 0.000 1.235 93 I HN 0.961 nan 8.210 nan 0.000 0.423 94 S N 5.483 121.197 115.700 0.024 0.000 2.569 94 S HA 0.864 5.334 4.470 0.000 0.000 0.280 94 S C -1.558 173.060 174.600 0.029 0.000 1.111 94 S CA -0.672 57.539 58.200 0.019 0.000 0.887 94 S CB 1.857 65.064 63.200 0.012 0.000 1.095 94 S HN 0.473 nan 8.310 nan 0.000 0.476 95 V N 1.728 121.656 119.914 0.023 0.000 2.419 95 V HA 0.728 4.848 4.120 0.000 0.000 0.287 95 V C 0.179 176.288 176.094 0.024 0.000 1.017 95 V CA -0.525 61.801 62.300 0.043 0.000 0.844 95 V CB 0.963 32.810 31.823 0.039 0.000 1.011 95 V HN 1.215 nan 8.190 nan 0.000 0.429 96 A N 6.774 129.626 122.820 0.053 0.000 2.302 96 A HA 0.772 5.092 4.320 0.000 0.000 0.295 96 A C -0.278 177.325 177.584 0.032 0.000 1.235 96 A CA -0.233 51.757 52.037 -0.078 0.000 0.876 96 A CB 0.011 18.918 19.000 -0.156 0.000 1.133 96 A HN 0.795 nan 8.150 nan 0.000 0.533 97 I N 5.533 126.062 120.570 -0.068 0.000 2.315 97 I HA 0.287 4.457 4.170 0.000 0.000 0.291 97 I C -1.898 174.282 176.117 0.105 0.000 1.006 97 I CA -2.100 59.243 61.300 0.072 0.000 1.265 97 I CB 1.796 39.809 38.000 0.021 0.000 1.387 97 I HN 0.489 nan 8.210 nan 0.000 0.475 98 P HA 0.067 nan 4.420 nan 0.000 0.274 98 P C -0.094 177.295 177.300 0.148 0.000 1.237 98 P CA -0.474 62.885 63.100 0.433 0.000 0.793 98 P CB 1.400 33.263 31.700 0.272 0.000 0.977 99 K N 0.516 120.990 120.400 0.122 0.000 2.296 99 K HA -0.083 4.237 4.320 0.000 0.000 0.200 99 K C 0.222 176.823 176.600 0.002 0.000 1.048 99 K CA 0.650 56.964 56.287 0.044 0.000 0.966 99 K CB -0.061 32.465 32.500 0.043 0.000 0.754 99 K HN 0.395 nan 8.250 nan 0.000 0.466 100 D N 0.897 121.276 120.400 -0.034 0.000 2.396 100 D HA 0.053 4.693 4.640 0.000 0.000 0.225 100 D C 0.236 176.472 176.300 -0.106 0.000 1.121 100 D CA -0.211 53.732 54.000 -0.094 0.000 0.853 100 D CB 1.062 41.759 40.800 -0.173 0.000 1.043 100 D HN -0.155 nan 8.370 nan 0.000 0.500 101 K N 1.875 122.234 120.400 -0.068 0.000 2.585 101 K HA -0.076 4.244 4.320 0.000 0.000 0.194 101 K C 1.333 177.885 176.600 -0.080 0.000 1.037 101 K CA 0.190 56.444 56.287 -0.056 0.000 0.964 101 K CB -0.224 32.256 32.500 -0.033 0.000 0.787 101 K HN 0.306 nan 8.250 nan 0.000 0.488 102 S N -0.132 115.493 115.700 -0.125 0.000 2.486 102 S HA 0.122 4.592 4.470 0.000 0.000 0.220 102 S C 0.736 175.217 174.600 -0.198 0.000 1.011 102 S CA -0.270 57.849 58.200 -0.136 0.000 0.921 102 S CB 0.180 63.299 63.200 -0.135 0.000 0.785 102 S HN 0.137 nan 8.310 nan 0.000 0.517 103 L N 2.317 123.350 121.223 -0.318 0.000 2.379 103 L HA 0.422 4.762 4.340 0.000 0.000 0.269 103 L C 0.955 177.681 176.870 -0.240 0.000 1.084 103 L CA -1.225 53.309 54.840 -0.511 0.000 0.802 103 L CB 0.870 42.209 42.059 -1.200 0.000 1.175 103 L HN 0.371 nan 8.230 nan 0.000 0.448 104 C N 0.080 119.322 119.300 -0.097 0.000 2.639 104 C HA 0.655 5.115 4.460 0.000 0.000 0.360 104 C C 0.858 175.956 174.990 0.180 0.000 1.351 104 C CA -0.747 58.318 59.018 0.080 0.000 2.408 104 C CB -0.229 27.602 27.740 0.152 0.000 2.517 104 C HN 0.854 nan 8.230 nan 0.000 0.696 105 G N -0.094 108.816 108.800 0.183 0.000 2.437 105 G HA2 0.564 4.524 3.960 0.000 0.000 0.319 105 G HA3 0.564 4.524 3.960 0.000 0.000 0.319 105 G C -1.312 173.744 174.900 0.259 0.000 1.158 105 G CA -0.580 44.673 45.100 0.255 0.000 0.899 105 G HN 0.965 nan 8.290 nan 0.000 0.502 106 L N 0.788 122.214 121.223 0.338 0.000 2.329 106 L HA 0.700 5.040 4.340 0.000 0.000 0.279 106 L C -0.619 176.352 176.870 0.168 0.000 1.014 106 L CA -0.767 54.220 54.840 0.244 0.000 0.814 106 L CB 1.492 43.740 42.059 0.316 0.000 1.257 106 L HN 0.402 nan 8.230 nan 0.000 0.424 107 I N 5.708 126.342 120.570 0.106 0.000 2.406 107 I HA 0.450 4.620 4.170 0.000 0.000 0.290 107 I C -0.556 175.597 176.117 0.059 0.000 0.999 107 I CA -0.419 60.926 61.300 0.075 0.000 1.124 107 I CB 1.656 39.691 38.000 0.059 0.000 1.289 107 I HN 0.475 nan 8.210 nan 0.000 0.441 108 M N 6.234 125.866 119.600 0.054 0.000 2.465 108 M HA 0.450 4.930 4.480 0.000 0.000 0.316 108 M C -0.655 175.677 176.300 0.054 0.000 1.121 108 M CA -0.623 54.707 55.300 0.050 0.000 0.934 108 M CB 2.247 34.876 32.600 0.048 0.000 1.692 108 M HN 0.517 nan 8.290 nan 0.000 0.444 109 E N 2.200 122.438 120.200 0.064 0.000 2.288 109 E HA 0.628 4.979 4.350 0.000 0.000 0.268 109 E C -2.010 174.677 176.600 0.146 0.000 0.885 109 E CA -0.684 55.760 56.400 0.074 0.000 0.767 109 E CB 3.158 32.881 29.700 0.038 0.000 1.220 109 E HN 0.608 nan 8.360 nan 0.000 0.427 110 Y N 0.743 121.038 120.300 -0.009 0.000 2.552 110 Y HA 0.326 4.877 4.550 0.000 0.000 0.337 110 Y C -1.707 174.191 175.900 -0.004 0.000 1.094 110 Y CA -0.615 57.480 58.100 -0.009 0.000 1.028 110 Y CB 1.674 40.129 38.460 -0.007 0.000 1.321 110 Y HN 0.703 nan 8.280 nan 0.000 0.456 111 E N 3.307 122.973 120.200 -0.889 0.000 2.413 111 E HA 0.799 5.149 4.350 0.000 0.000 0.277 111 E C -1.258 174.865 176.600 -0.795 0.000 0.958 111 E CA -0.740 55.303 56.400 -0.594 0.000 0.779 111 E CB 2.074 31.608 29.700 -0.276 0.000 1.278 111 E HN 1.107 nan 8.360 nan 0.000 0.456 112 G N 0.573 109.144 108.800 -0.381 0.000 2.322 112 G HA2 0.251 4.211 3.960 0.000 0.000 0.295 112 G HA3 0.251 4.211 3.960 0.000 0.000 0.295 112 G C -1.507 173.354 174.900 -0.066 0.000 1.369 112 G CA -1.028 43.934 45.100 -0.230 0.000 0.821 112 G HN 0.305 nan 8.290 nan 0.000 0.536 113 K N 0.601 120.988 120.400 -0.021 0.000 2.127 113 K HA 0.481 4.801 4.320 0.000 0.000 0.261 113 K C -0.057 176.564 176.600 0.035 0.000 1.129 113 K CA 0.045 56.339 56.287 0.012 0.000 0.993 113 K CB -0.312 32.195 32.500 0.012 0.000 1.410 113 K HN 0.877 nan 8.250 nan 0.000 0.380 114 C N -1.426 117.902 119.300 0.047 0.000 3.259 114 C HA 0.456 4.916 4.460 0.000 0.000 0.344 114 C C 0.215 175.242 174.990 0.061 0.000 1.401 114 C CA -1.265 57.790 59.018 0.062 0.000 1.219 114 C CB 0.822 28.622 27.740 0.101 0.000 1.521 114 C HN 0.661 nan 8.230 nan 0.000 0.455 115 S N 0.700 116.434 115.700 0.056 0.000 2.600 115 S HA 0.284 4.754 4.470 0.000 0.000 0.265 115 S C 0.912 175.550 174.600 0.062 0.000 1.325 115 S CA 0.193 58.422 58.200 0.049 0.000 1.002 115 S CB 0.592 63.814 63.200 0.036 0.000 0.921 115 S HN 1.161 nan 8.310 nan 0.000 0.554 116 K N 0.684 121.116 120.400 0.053 0.000 2.217 116 K HA -0.050 4.270 4.320 0.000 0.000 0.202 116 K C 1.958 178.588 176.600 0.050 0.000 1.051 116 K CA 0.995 57.316 56.287 0.058 0.000 0.952 116 K CB -0.213 32.315 32.500 0.048 0.000 0.736 116 K HN 0.616 nan 8.250 nan 0.000 0.453 117 K N 1.254 121.676 120.400 0.037 0.000 2.025 117 K HA -0.137 4.183 4.320 0.000 0.000 0.207 117 K C 1.864 178.479 176.600 0.025 0.000 1.049 117 K CA 1.404 57.707 56.287 0.026 0.000 0.933 117 K CB 0.118 32.628 32.500 0.017 0.000 0.714 117 K HN 0.130 nan 8.250 nan 0.000 0.438 118 E N 0.327 120.548 120.200 0.035 0.000 2.106 118 E HA -0.144 4.206 4.350 0.000 0.000 0.192 118 E C 1.954 178.579 176.600 0.043 0.000 0.984 118 E CA 1.078 57.495 56.400 0.030 0.000 0.806 118 E CB -0.150 29.577 29.700 0.045 0.000 0.750 118 E HN 0.433 nan 8.360 nan 0.000 0.458 119 A N 1.339 124.229 122.820 0.116 0.000 1.902 119 A HA -0.221 4.100 4.320 0.000 0.000 0.217 119 A C 2.129 179.781 177.584 0.114 0.000 1.181 119 A CA 1.749 53.921 52.037 0.225 0.000 0.623 119 A CB -0.459 18.686 19.000 0.242 0.000 0.818 119 A HN 0.268 nan 8.150 nan 0.000 0.443 120 E N -0.199 120.039 120.200 0.064 0.000 2.106 120 E HA -0.221 4.129 4.350 0.000 0.000 0.192 120 E C 2.045 178.639 176.600 -0.010 0.000 0.984 120 E CA 1.429 57.847 56.400 0.030 0.000 0.806 120 E CB -0.118 29.596 29.700 0.022 0.000 0.750 120 E HN 0.619 nan 8.360 nan 0.000 0.458 121 K N -0.272 120.115 120.400 -0.023 0.000 2.032 121 K HA -0.149 4.172 4.320 0.000 0.000 0.209 121 K C 2.009 178.553 176.600 -0.094 0.000 1.048 121 K CA 2.013 58.271 56.287 -0.048 0.000 0.927 121 K CB -0.142 32.333 32.500 -0.042 0.000 0.712 121 K HN 0.075 nan 8.250 nan 0.000 0.441 122 T N 0.480 114.937 114.554 -0.162 0.000 2.708 122 T HA -0.135 4.215 4.350 0.000 0.000 0.266 122 T C 1.769 176.321 174.700 -0.247 0.000 1.037 122 T CA 1.341 63.257 62.100 -0.307 0.000 1.146 122 T CB -0.283 68.159 68.868 -0.710 0.000 0.865 122 T HN 0.100 nan 8.240 nan 0.000 0.435 123 V N 1.503 121.323 119.914 -0.156 0.000 2.490 123 V HA -0.156 3.965 4.120 0.000 0.000 0.250 123 V C 2.520 178.593 176.094 -0.036 0.000 1.061 123 V CA 1.644 63.916 62.300 -0.046 0.000 1.064 123 V CB -0.435 31.418 31.823 0.050 0.000 0.670 123 V HN 0.388 nan 8.190 nan 0.000 0.461 124 R N -0.400 120.074 120.500 -0.044 0.000 2.092 124 R HA -0.152 4.189 4.340 0.000 0.000 0.231 124 R C 2.261 178.534 176.300 -0.047 0.000 1.119 124 R CA 1.525 57.601 56.100 -0.040 0.000 0.970 124 R CB -0.270 30.006 30.300 -0.039 0.000 0.864 124 R HN 0.477 nan 8.270 nan 0.000 0.440 125 E N 1.051 121.214 120.200 -0.062 0.000 2.106 125 E HA -0.117 4.233 4.350 0.000 0.000 0.192 125 E C 1.821 178.394 176.600 -0.044 0.000 0.984 125 E CA 1.383 57.748 56.400 -0.057 0.000 0.806 125 E CB -0.026 29.628 29.700 -0.076 0.000 0.750 125 E HN 0.196 nan 8.360 nan 0.000 0.458 126 M N -0.444 119.124 119.600 -0.053 0.000 2.159 126 M HA -0.102 4.378 4.480 0.000 0.000 0.263 126 M C 2.212 178.518 176.300 0.010 0.000 1.063 126 M CA 1.603 56.886 55.300 -0.027 0.000 1.110 126 M CB -0.177 32.406 32.600 -0.028 0.000 1.374 126 M HN 0.224 nan 8.290 nan 0.000 0.411 127 A N 0.257 123.087 122.820 0.016 0.000 1.930 127 A HA -0.177 4.143 4.320 0.000 0.000 0.217 127 A C 2.131 179.762 177.584 0.078 0.000 1.175 127 A CA 1.753 53.825 52.037 0.058 0.000 0.627 127 A CB -0.592 18.421 19.000 0.022 0.000 0.815 127 A HN 0.452 nan 8.150 nan 0.000 0.443 128 K N -0.052 120.356 120.400 0.014 0.000 2.057 128 K HA -0.114 4.206 4.320 0.000 0.000 0.207 128 K C 1.782 178.426 176.600 0.074 0.000 1.049 128 K CA 1.728 58.025 56.287 0.017 0.000 0.931 128 K CB -0.339 32.151 32.500 -0.017 0.000 0.714 128 K HN 0.497 nan 8.250 nan 0.000 0.440 129 I N 0.706 121.300 120.570 0.040 0.000 2.286 129 I HA -0.178 3.992 4.170 0.000 0.000 0.248 129 I C 2.455 178.591 176.117 0.031 0.000 1.115 129 I CA 1.310 62.626 61.300 0.026 0.000 1.392 129 I CB -0.589 37.409 38.000 -0.003 0.000 1.065 129 I HN 0.397 nan 8.210 nan 0.000 0.418 130 G N 0.397 109.230 108.800 0.056 0.000 2.432 130 G HA2 -0.242 3.718 3.960 0.000 0.000 0.219 130 G HA3 -0.242 3.718 3.960 0.000 0.000 0.219 130 G C 1.485 176.371 174.900 -0.025 0.000 1.135 130 G CA 0.449 45.555 45.100 0.010 0.000 0.767 130 G HN 0.233 nan 8.290 nan 0.000 0.550 131 F N 0.975 120.880 119.950 -0.075 0.000 2.367 131 F HA 0.172 4.699 4.527 0.000 0.000 0.298 131 F C 2.657 178.428 175.800 -0.048 0.000 1.094 131 F CA 0.904 58.883 58.000 -0.036 0.000 1.409 131 F CB 0.174 39.219 39.000 0.074 0.000 1.064 131 F HN 0.234 nan 8.300 nan 0.000 0.528 132 E N -0.492 119.773 120.200 0.110 0.000 2.076 132 E HA -0.150 4.200 4.350 0.000 0.000 0.190 132 E C 2.122 178.698 176.600 -0.040 0.000 0.979 132 E CA 1.006 57.434 56.400 0.047 0.000 0.807 132 E CB -0.205 29.520 29.700 0.041 0.000 0.761 132 E HN 0.371 nan 8.360 nan 0.000 0.454 133 M N 0.303 119.852 119.600 -0.085 0.000 2.446 133 M HA -0.090 4.390 4.480 0.000 0.000 0.263 133 M C 1.780 177.944 176.300 -0.227 0.000 1.066 133 M CA 1.224 56.446 55.300 -0.130 0.000 1.087 133 M CB -0.007 32.516 32.600 -0.129 0.000 1.406 133 M HN -0.038 nan 8.290 nan 0.000 0.459 134 R N -0.479 119.799 120.500 -0.369 0.000 2.334 134 R HA 0.171 4.511 4.340 0.000 0.000 0.212 134 R C 1.224 177.302 176.300 -0.370 0.000 0.897 134 R CA 0.510 56.215 56.100 -0.658 0.000 1.056 134 R CB 0.397 29.747 30.300 -1.584 0.000 1.046 134 R HN 0.505 nan 8.270 nan 0.000 0.513 135 G N 0.841 109.572 108.800 -0.115 0.000 2.155 135 G HA2 -0.221 3.739 3.960 0.000 0.000 0.257 135 G HA3 -0.221 3.739 3.960 0.000 0.000 0.257 135 G C -0.437 174.619 174.900 0.261 0.000 0.983 135 G CA 0.093 45.235 45.100 0.071 0.000 0.676 135 G HN 0.163 nan 8.290 nan 0.000 0.528 136 W N 0.751 122.028 121.300 -0.039 0.000 2.316 136 W HA 0.595 5.255 4.660 0.000 0.000 0.321 136 W C 0.632 177.271 176.519 0.200 0.000 1.203 136 W CA -1.752 55.578 57.345 -0.025 0.000 1.214 136 W CB 0.577 29.828 29.460 -0.348 0.000 1.169 136 W HN 0.257 nan 8.180 nan 0.000 0.561 137 E N 2.947 123.387 120.200 0.400 0.000 2.105 137 E HA 0.210 4.560 4.350 0.000 0.000 0.285 137 E C -0.754 176.073 176.600 0.379 0.000 1.055 137 E CA -0.747 55.839 56.400 0.310 0.000 0.843 137 E CB 0.623 30.418 29.700 0.158 0.000 1.067 137 E HN 0.356 nan 8.360 nan 0.000 0.398 138 L N 5.036 126.420 121.223 0.267 0.000 2.410 138 L HA 0.085 4.425 4.340 0.000 0.000 0.273 138 L C 0.580 177.403 176.870 -0.079 0.000 1.152 138 L CA 0.607 55.370 54.840 -0.128 0.000 0.855 138 L CB 1.166 43.002 42.059 -0.371 0.000 1.129 138 L HN 0.683 nan 8.230 nan 0.000 0.463 139 D N 3.832 124.174 120.400 -0.098 0.000 2.269 139 D HA 0.060 4.700 4.640 0.000 0.000 0.220 139 D C 0.081 176.331 176.300 -0.083 0.000 0.962 139 D CA 0.931 54.901 54.000 -0.050 0.000 0.884 139 D CB 0.424 41.216 40.800 -0.012 0.000 1.023 139 D HN 0.666 nan 8.370 nan 0.000 0.484 140 R N -1.025 119.398 120.500 -0.129 0.000 2.753 140 R HA 0.423 4.764 4.340 0.000 0.000 0.272 140 R C -1.636 174.581 176.300 -0.139 0.000 1.034 140 R CA -0.773 55.260 56.100 -0.112 0.000 0.869 140 R CB 0.154 30.418 30.300 -0.061 0.000 1.264 140 R HN -0.017 nan 8.270 nan 0.000 0.481 141 I N 1.074 121.578 120.570 -0.110 0.000 2.436 141 I HA 0.359 4.529 4.170 0.000 0.000 0.289 141 I C -0.569 175.518 176.117 -0.050 0.000 1.010 141 I CA -0.741 60.502 61.300 -0.094 0.000 1.098 141 I CB 2.148 40.087 38.000 -0.101 0.000 1.266 141 I HN 0.675 nan 8.210 nan 0.000 0.434 142 E N 5.118 125.299 120.200 -0.031 0.000 2.195 142 E HA 0.690 5.041 4.350 0.000 0.000 0.271 142 E C -1.124 175.471 176.600 -0.008 0.000 0.923 142 E CA -0.409 55.982 56.400 -0.015 0.000 0.790 142 E CB 1.663 31.360 29.700 -0.006 0.000 1.155 142 E HN 0.685 nan 8.360 nan 0.000 0.402 143 S N 3.892 119.589 115.700 -0.005 0.000 2.596 143 S HA 0.645 5.116 4.470 0.000 0.000 0.270 143 S C -1.016 173.587 174.600 0.003 0.000 1.155 143 S CA -0.942 57.259 58.200 0.001 0.000 0.827 143 S CB 1.143 64.343 63.200 -0.000 0.000 1.130 143 S HN 0.616 nan 8.310 nan 0.000 0.467 144 I N 0.170 120.743 120.570 0.006 0.000 2.994 144 I HA 0.866 5.036 4.170 0.000 0.000 0.306 144 I C -1.525 174.600 176.117 0.012 0.000 1.195 144 I CA -0.929 60.375 61.300 0.007 0.000 1.001 144 I CB 1.929 39.931 38.000 0.002 0.000 1.244 144 I HN 1.273 nan 8.210 nan 0.000 0.437 145 A N 4.971 127.802 122.820 0.019 0.000 2.604 145 A HA 0.771 5.091 4.320 0.000 0.000 0.295 145 A C -2.076 175.529 177.584 0.034 0.000 1.067 145 A CA -0.464 51.591 52.037 0.030 0.000 0.683 145 A CB 1.832 20.858 19.000 0.044 0.000 1.281 145 A HN 0.723 nan 8.150 nan 0.000 0.407 146 V N 0.562 120.503 119.914 0.044 0.000 3.078 146 V HA 0.854 4.974 4.120 0.000 0.000 0.311 146 V C -1.247 174.891 176.094 0.072 0.000 1.138 146 V CA -0.283 62.051 62.300 0.056 0.000 1.007 146 V CB 2.147 34.006 31.823 0.061 0.000 1.045 146 V HN 1.233 nan 8.190 nan 0.000 0.432 147 E N 3.045 123.296 120.200 0.084 0.000 2.369 147 E HA 0.679 5.029 4.350 0.000 0.000 0.270 147 E C -1.693 174.998 176.600 0.153 0.000 0.909 147 E CA -0.893 55.566 56.400 0.098 0.000 0.775 147 E CB 2.513 32.252 29.700 0.065 0.000 1.270 147 E HN 0.804 nan 8.360 nan 0.000 0.445 148 H N -0.087 119.002 119.070 0.031 0.000 2.865 148 H HA 0.370 4.926 4.556 0.000 0.000 0.362 148 H C -1.529 173.814 175.328 0.024 0.000 1.114 148 H CA -0.457 55.608 56.048 0.028 0.000 1.208 148 H CB 2.335 32.119 29.762 0.036 0.000 1.727 148 H HN 0.512 nan 8.280 nan 0.000 0.534 149 T N 5.016 119.309 114.554 -0.435 0.000 2.781 149 T HA 0.244 4.594 4.350 0.000 0.000 0.305 149 T C -0.231 174.249 174.700 -0.366 0.000 1.001 149 T CA -0.661 61.278 62.100 -0.268 0.000 0.950 149 T CB 0.428 69.189 68.868 -0.178 0.000 0.955 149 T HN 0.367 nan 8.240 nan 0.000 0.471 150 V N 4.497 124.339 119.914 -0.121 0.000 2.617 150 V HA 0.001 4.121 4.120 0.000 0.000 0.304 150 V C 1.332 177.412 176.094 -0.024 0.000 1.040 150 V CA 0.588 62.887 62.300 -0.002 0.000 1.149 150 V CB 0.295 32.162 31.823 0.073 0.000 0.914 150 V HN 0.913 nan 8.190 nan 0.000 0.487 151 E N 3.046 123.253 120.200 0.012 0.000 2.110 151 E HA 0.025 4.375 4.350 0.000 0.000 0.193 151 E C 1.278 177.894 176.600 0.026 0.000 0.950 151 E CA 0.424 56.828 56.400 0.007 0.000 0.840 151 E CB 0.330 30.039 29.700 0.016 0.000 0.809 151 E HN 0.565 nan 8.360 nan 0.000 0.465 152 K N -0.606 119.822 120.400 0.048 0.000 2.606 152 K HA 0.387 4.707 4.320 0.000 0.000 0.199 152 K C -0.745 175.887 176.600 0.052 0.000 1.403 152 K CA 0.186 56.498 56.287 0.041 0.000 1.011 152 K CB 1.304 33.825 32.500 0.035 0.000 1.623 152 K HN -0.060 nan 8.250 nan 0.000 0.512 153 L N 0.561 121.827 121.223 0.072 0.000 2.661 153 L HA 0.617 4.957 4.340 0.000 0.000 0.263 153 L C -1.289 175.637 176.870 0.095 0.000 0.956 153 L CA -0.565 54.319 54.840 0.074 0.000 0.918 153 L CB 1.636 43.725 42.059 0.051 0.000 1.280 153 L HN 0.265 nan 8.230 nan 0.000 0.416 154 G N 1.954 110.828 108.800 0.124 0.000 2.658 154 G HA2 0.657 4.617 3.960 0.000 0.000 0.292 154 G HA3 0.657 4.617 3.960 0.000 0.000 0.292 154 G C -1.947 172.970 174.900 0.028 0.000 1.320 154 G CA -0.604 44.540 45.100 0.073 0.000 0.933 154 G HN 0.650 nan 8.290 nan 0.000 0.476 155 C N 0.191 119.418 119.300 -0.122 0.000 2.609 155 C HA 0.876 5.336 4.460 0.000 0.000 0.313 155 C C 0.110 175.074 174.990 -0.044 0.000 1.175 155 C CA -0.022 59.002 59.018 0.009 0.000 1.434 155 C CB 0.332 28.117 27.740 0.075 0.000 2.005 155 C HN 1.238 nan 8.230 nan 0.000 0.471 156 A N 4.696 127.577 122.820 0.101 0.000 2.318 156 A HA 0.875 5.195 4.320 0.000 0.000 0.324 156 A C -1.174 176.553 177.584 0.239 0.000 1.170 156 A CA -0.364 51.745 52.037 0.119 0.000 0.810 156 A CB 0.761 19.832 19.000 0.119 0.000 1.198 156 A HN 1.355 nan 8.150 nan 0.000 0.484 157 F N 1.954 121.913 119.950 0.015 0.000 2.591 157 F HA 0.729 5.256 4.527 0.000 0.000 0.309 157 F C -0.362 175.447 175.800 0.014 0.000 1.098 157 F CA -0.243 57.776 58.000 0.032 0.000 0.937 157 F CB 1.810 40.734 39.000 -0.126 0.000 1.250 157 F HN 0.869 nan 8.300 nan 0.000 0.447 158 A N 3.830 126.253 122.820 -0.663 0.000 2.449 158 A HA 1.002 5.322 4.320 0.000 0.000 0.302 158 A C -1.705 175.434 177.584 -0.742 0.000 1.048 158 A CA -0.103 51.618 52.037 -0.527 0.000 0.708 158 A CB 1.412 20.303 19.000 -0.182 0.000 1.274 158 A HN 1.762 nan 8.150 nan 0.000 0.410 159 A N 0.199 122.741 122.820 -0.463 0.000 2.609 159 A HA 0.928 5.248 4.320 0.000 0.000 0.291 159 A C -0.624 176.926 177.584 -0.055 0.000 1.096 159 A CA -0.015 51.877 52.037 -0.242 0.000 0.684 159 A CB 1.272 20.141 19.000 -0.218 0.000 1.282 159 A HN 2.490 nan 8.150 nan 0.000 0.412 160 A N 0.466 123.299 122.820 0.021 0.000 2.323 160 A HA 0.734 5.054 4.320 0.000 0.000 0.305 160 A C -0.009 177.621 177.584 0.076 0.000 1.275 160 A CA 0.235 52.297 52.037 0.041 0.000 0.804 160 A CB 0.253 19.278 19.000 0.042 0.000 1.152 160 A HN 2.265 nan 8.150 nan 0.000 0.487 161 A N 2.828 125.691 122.820 0.071 0.000 2.260 161 A HA 0.654 4.974 4.320 0.000 0.000 0.308 161 A C -0.544 177.097 177.584 0.094 0.000 1.254 161 A CA -0.331 51.758 52.037 0.087 0.000 0.874 161 A CB 0.021 19.052 19.000 0.052 0.000 1.153 161 A HN 0.697 nan 8.150 nan 0.000 0.527 162 L N 2.914 124.206 121.223 0.114 0.000 2.312 162 L HA 0.519 4.859 4.340 0.000 0.000 0.281 162 L C 0.255 177.241 176.870 0.194 0.000 1.070 162 L CA 0.238 55.130 54.840 0.086 0.000 0.805 162 L CB 0.436 42.515 42.059 0.033 0.000 1.174 162 L HN 0.888 nan 8.230 nan 0.000 0.434 163 W N 2.359 123.503 121.300 -0.260 0.000 3.305 163 W HA 0.426 5.086 4.660 0.000 0.000 0.398 163 W C -1.603 174.558 176.519 -0.597 0.000 1.077 163 W CA -0.647 56.503 57.345 -0.324 0.000 1.137 163 W CB 1.500 30.932 29.460 -0.047 0.000 1.501 163 W HN 0.214 nan 8.180 nan 0.000 0.612 164 Y N 2.051 122.036 120.300 -0.524 0.000 2.477 164 Y HA 0.361 4.911 4.550 0.000 0.000 0.347 164 Y C 0.295 176.095 175.900 -0.166 0.000 0.981 164 Y CA -0.977 56.889 58.100 -0.391 0.000 1.033 164 Y CB 2.001 40.100 38.460 -0.601 0.000 1.245 164 Y HN -0.031 nan 8.280 nan 0.000 0.455 165 K N 0.000 120.441 120.400 0.068 0.000 2.780 165 K HA 0.000 4.320 4.320 0.000 0.000 0.191 165 K CA 0.000 56.331 56.287 0.074 0.000 0.838 165 K CB 0.000 32.531 32.500 0.052 0.000 1.064 165 K HN 0.000 nan 8.250 nan 0.000 0.543