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 3i11_1_A DATA FIRST_RESID 6 DATA SEQUENCE KTVIKNETGT ISISQLNKNV WVHTELXXXX XXXVPSNGLV LNTSKGLVLV DATA SEQUENCE DSSWDDKLTK ELIEMVEKKF QKRVTDVIIT HAHADRIGGI KTLKERGIKA DATA SEQUENCE HSTALTAELA KKNGYEEPLG DLQTVTNLKF GNMKVETFYP GKGHTEDNIV DATA SEQUENCE VWLPQYNILV GGCLVKSTSA KDLGNVADAY VNEWSTSIEN VLKRYRNINA DATA SEQUENCE VVPGHGEVGD KGLLLHTLDL LK 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.546 176.600 -0.090 0.000 0.988 6 K CA 0.000 56.216 56.287 -0.119 0.000 0.838 6 K CB 0.000 32.425 32.500 -0.124 0.000 1.064 7 T N 0.713 115.197 114.554 -0.117 0.000 2.901 7 T HA 0.567 4.915 4.350 -0.004 0.000 0.301 7 T C -0.321 174.415 174.700 0.059 0.000 1.012 7 T CA 0.041 62.130 62.100 -0.018 0.000 1.135 7 T CB 0.364 69.253 68.868 0.034 0.000 0.936 7 T HN 0.917 nan 8.240 nan 0.000 0.539 8 V N 6.885 126.865 119.914 0.110 0.000 2.482 8 V HA 0.499 4.617 4.120 -0.004 0.000 0.295 8 V C -0.257 175.920 176.094 0.139 0.000 1.026 8 V CA -0.773 61.613 62.300 0.143 0.000 0.856 8 V CB 1.445 33.317 31.823 0.082 0.000 1.001 8 V HN 0.865 nan 8.190 nan 0.000 0.424 9 I N 4.577 125.247 120.570 0.167 0.000 2.465 9 I HA 0.549 4.717 4.170 -0.004 0.000 0.291 9 I C -0.103 176.050 176.117 0.059 0.000 1.014 9 I CA -0.717 60.637 61.300 0.090 0.000 1.093 9 I CB 2.051 40.084 38.000 0.054 0.000 1.267 9 I HN 0.402 nan 8.210 nan 0.000 0.431 10 K N 4.090 124.510 120.400 0.033 0.000 2.166 10 K HA 0.387 4.705 4.320 -0.004 0.000 0.245 10 K C -0.269 176.334 176.600 0.004 0.000 0.967 10 K CA -0.733 55.571 56.287 0.027 0.000 0.863 10 K CB 1.905 34.422 32.500 0.028 0.000 1.107 10 K HN 0.740 nan 8.250 nan 0.000 0.436 11 N N -0.137 118.568 118.700 0.008 0.000 2.255 11 N HA -0.039 4.699 4.740 -0.004 0.000 0.253 11 N C 1.231 176.740 175.510 -0.001 0.000 1.313 11 N CA 0.173 53.221 53.050 -0.004 0.000 0.912 11 N CB 0.304 38.793 38.487 0.003 0.000 1.145 11 N HN 0.586 nan 8.380 nan 0.000 0.511 12 E N -0.866 119.331 120.200 -0.005 0.000 2.038 12 E HA -0.209 4.138 4.350 -0.004 0.000 0.195 12 E C 2.206 178.808 176.600 0.003 0.000 1.000 12 E CA 2.372 58.771 56.400 -0.003 0.000 0.803 12 E CB -2.080 27.616 29.700 -0.006 0.000 0.750 12 E HN 0.872 nan 8.360 nan 0.000 0.448 13 T N -2.237 112.321 114.554 0.006 0.000 3.081 13 T HA 0.419 4.767 4.350 -0.004 0.000 0.255 13 T C 2.110 176.818 174.700 0.014 0.000 1.113 13 T CA 1.602 63.707 62.100 0.008 0.000 1.082 13 T CB -0.095 68.778 68.868 0.008 0.000 0.939 13 T HN 1.496 nan 8.240 nan 0.000 0.506 14 G N -0.213 108.600 108.800 0.020 0.000 2.195 14 G HA2 -0.272 3.686 3.960 -0.004 0.000 0.246 14 G HA3 -0.272 3.686 3.960 -0.004 0.000 0.246 14 G C 1.224 176.149 174.900 0.041 0.000 0.984 14 G CA 1.136 46.254 45.100 0.029 0.000 0.633 14 G HN 0.619 nan 8.290 nan 0.000 0.525 15 T N 0.163 114.739 114.554 0.038 0.000 2.962 15 T HA 0.347 4.694 4.350 -0.004 0.000 0.270 15 T C 0.882 175.630 174.700 0.080 0.000 1.088 15 T CA 1.380 63.511 62.100 0.051 0.000 1.127 15 T CB -0.244 68.647 68.868 0.038 0.000 0.883 15 T HN 0.504 nan 8.240 nan 0.000 0.493 16 I N 0.619 121.231 120.570 0.070 0.000 2.534 16 I HA 0.431 4.598 4.170 -0.004 0.000 0.288 16 I C -0.808 175.355 176.117 0.077 0.000 1.077 16 I CA -0.761 60.589 61.300 0.084 0.000 1.051 16 I CB 2.295 40.329 38.000 0.057 0.000 1.234 16 I HN -0.102 nan 8.210 nan 0.000 0.425 17 S N 6.954 122.717 115.700 0.106 0.000 2.547 17 S HA 0.764 5.231 4.470 -0.004 0.000 0.281 17 S C -0.913 173.778 174.600 0.152 0.000 1.118 17 S CA -0.608 57.658 58.200 0.109 0.000 0.947 17 S CB 1.517 64.778 63.200 0.101 0.000 1.053 17 S HN 0.565 nan 8.310 nan 0.000 0.482 18 I N 1.574 122.249 120.570 0.176 0.000 2.569 18 I HA 0.842 5.010 4.170 -0.004 0.000 0.296 18 I C -0.736 175.620 176.117 0.397 0.000 1.028 18 I CA -0.499 60.975 61.300 0.291 0.000 1.082 18 I CB 2.118 40.269 38.000 0.252 0.000 1.264 18 I HN 0.536 nan 8.210 nan 0.000 0.429 19 S N 4.645 120.586 115.700 0.402 0.000 2.594 19 S HA 0.315 4.783 4.470 -0.004 0.000 0.296 19 S C -0.788 173.809 174.600 -0.004 0.000 1.124 19 S CA -0.564 57.756 58.200 0.200 0.000 1.011 19 S CB 1.732 64.982 63.200 0.084 0.000 1.016 19 S HN 0.849 nan 8.310 nan 0.000 0.485 20 Q N 4.344 123.847 119.800 -0.496 0.000 2.304 20 Q HA 0.353 4.690 4.340 -0.004 0.000 0.260 20 Q C 0.362 176.025 176.000 -0.561 0.000 0.965 20 Q CA -0.251 54.880 55.803 -1.120 0.000 0.898 20 Q CB 0.728 28.489 28.738 -1.628 0.000 1.196 20 Q HN 0.872 nan 8.270 nan 0.000 0.402 21 L N 2.774 123.698 121.223 -0.498 0.000 2.286 21 L HA 0.143 4.481 4.340 -0.004 0.000 0.203 21 L C 0.401 177.069 176.870 -0.336 0.000 1.068 21 L CA 0.505 55.148 54.840 -0.328 0.000 0.811 21 L CB -0.116 41.787 42.059 -0.259 0.000 0.989 21 L HN 0.735 nan 8.230 nan 0.000 0.467 22 N N -3.186 115.266 118.700 -0.414 0.000 3.344 22 N HA 0.217 4.955 4.740 -0.004 0.000 0.296 22 N C 0.483 175.816 175.510 -0.295 0.000 1.571 22 N CA 0.036 52.895 53.050 -0.319 0.000 0.844 22 N CB 0.428 38.739 38.487 -0.293 0.000 1.718 22 N HN -0.255 nan 8.380 nan 0.000 0.589 23 K N -0.228 120.089 120.400 -0.139 0.000 2.127 23 K HA -0.149 4.169 4.320 -0.004 0.000 0.208 23 K C 1.041 177.656 176.600 0.024 0.000 1.047 23 K CA 2.348 58.620 56.287 -0.026 0.000 0.927 23 K CB -1.480 31.039 32.500 0.032 0.000 0.716 23 K HN 0.722 nan 8.250 nan 0.000 0.450 24 N N -1.365 117.298 118.700 -0.062 0.000 2.159 24 N HA 0.227 4.965 4.740 -0.004 0.000 0.217 24 N C -1.286 174.184 175.510 -0.065 0.000 1.223 24 N CA -0.167 52.870 53.050 -0.022 0.000 0.896 24 N CB 1.659 40.157 38.487 0.018 0.000 1.064 24 N HN 0.139 nan 8.380 nan 0.000 0.518 25 V N 1.114 120.929 119.914 -0.164 0.000 2.577 25 V HA 0.462 4.580 4.120 -0.004 0.000 0.303 25 V C -1.358 174.675 176.094 -0.101 0.000 1.042 25 V CA -0.673 61.539 62.300 -0.148 0.000 0.872 25 V CB 1.152 32.744 31.823 -0.386 0.000 0.998 25 V HN 0.137 nan 8.190 nan 0.000 0.423 26 W N 2.536 123.762 121.300 -0.122 0.000 2.844 26 W HA 0.742 5.407 4.660 0.009 0.000 0.340 26 W C -0.646 175.859 176.519 -0.023 0.000 1.093 26 W CA -0.871 56.453 57.345 -0.035 0.000 1.212 26 W CB 1.857 31.352 29.460 0.057 0.000 1.422 26 W HN 0.298 nan 8.180 nan 0.000 0.515 27 V N 2.697 122.736 119.914 0.208 0.000 2.407 27 V HA 0.225 4.343 4.120 -0.004 0.000 0.278 27 V C -0.099 176.105 176.094 0.185 0.000 1.037 27 V CA -0.780 61.584 62.300 0.106 0.000 0.900 27 V CB 0.244 32.081 31.823 0.023 0.000 0.983 27 V HN 0.576 nan 8.190 nan 0.000 0.459 28 H N 1.459 120.586 119.070 0.095 0.000 2.473 28 H HA 0.762 5.320 4.556 0.002 0.000 0.327 28 H C -0.536 174.826 175.328 0.058 0.000 1.105 28 H CA -0.554 55.541 56.048 0.079 0.000 1.280 28 H CB 1.346 31.139 29.762 0.053 0.000 1.450 28 H HN 0.502 nan 8.280 nan 0.000 0.492 29 T N 4.011 118.676 114.554 0.186 0.000 2.841 29 T HA 0.383 4.730 4.350 -0.004 0.000 0.285 29 T C -0.827 173.993 174.700 0.200 0.000 0.991 29 T CA -0.881 61.303 62.100 0.140 0.000 0.966 29 T CB 1.269 70.200 68.868 0.104 0.000 0.962 29 T HN 0.725 nan 8.240 nan 0.000 0.438 30 E N 1.841 122.189 120.200 0.247 0.000 2.312 30 E HA 0.724 5.072 4.350 -0.004 0.000 0.267 30 E C -0.768 176.056 176.600 0.373 0.000 0.894 30 E CA -0.732 55.841 56.400 0.287 0.000 0.773 30 E CB 1.758 31.654 29.700 0.326 0.000 1.241 30 E HN 0.379 nan 8.360 nan 0.000 0.432 40 P HA 0.619 nan 4.420 nan 0.000 0.301 40 P C -0.580 177.013 177.300 0.487 0.000 1.338 40 P CA -0.297 63.023 63.100 0.367 0.000 0.834 40 P CB 1.938 33.768 31.700 0.216 0.000 0.967 41 S N 3.427 119.387 115.700 0.434 0.000 2.532 41 S HA 0.545 5.013 4.470 -0.004 0.000 0.301 41 S C -0.556 174.007 174.600 -0.061 0.000 1.083 41 S CA -0.673 57.582 58.200 0.091 0.000 1.025 41 S CB 0.343 63.461 63.200 -0.137 0.000 1.056 41 S HN 0.287 nan 8.310 nan 0.000 0.494 42 N N 1.454 120.015 118.700 -0.231 0.000 2.370 42 N HA 0.717 5.454 4.740 -0.004 0.000 0.303 42 N C -0.034 175.207 175.510 -0.448 0.000 1.103 42 N CA -0.461 52.425 53.050 -0.273 0.000 0.848 42 N CB 1.774 40.148 38.487 -0.188 0.000 1.235 42 N HN 0.790 nan 8.380 nan 0.000 0.496 43 G N -0.230 108.085 108.800 -0.809 0.000 2.827 43 G HA2 0.682 4.640 3.960 -0.004 0.000 0.296 43 G HA3 0.682 4.640 3.960 -0.004 0.000 0.296 43 G C -1.416 173.183 174.900 -0.502 0.000 1.362 43 G CA -0.509 44.158 45.100 -0.722 0.000 0.809 43 G HN 0.327 nan 8.290 nan 0.000 0.522 44 L N -0.217 120.930 121.223 -0.127 0.000 2.333 44 L HA 0.670 5.008 4.340 -0.004 0.000 0.269 44 L C -0.648 176.341 176.870 0.197 0.000 1.010 44 L CA -1.165 53.703 54.840 0.046 0.000 0.818 44 L CB 2.323 44.382 42.059 -0.000 0.000 1.306 44 L HN 0.199 nan 8.230 nan 0.000 0.430 45 V N 3.554 123.570 119.914 0.169 0.000 2.409 45 V HA 0.407 4.525 4.120 -0.004 0.000 0.291 45 V C -0.176 175.904 176.094 -0.023 0.000 1.020 45 V CA -0.445 61.890 62.300 0.058 0.000 0.848 45 V CB 1.635 33.474 31.823 0.027 0.000 0.990 45 V HN 0.462 nan 8.190 nan 0.000 0.430 46 L N 4.244 125.406 121.223 -0.102 0.000 2.280 46 L HA 0.528 4.866 4.340 -0.004 0.000 0.287 46 L C 0.087 176.838 176.870 -0.198 0.000 1.023 46 L CA -0.441 54.328 54.840 -0.118 0.000 0.819 46 L CB 1.277 43.280 42.059 -0.092 0.000 1.212 46 L HN 0.521 nan 8.230 nan 0.000 0.420 47 N N 2.716 121.277 118.700 -0.232 0.000 2.521 47 N HA 0.160 4.898 4.740 -0.004 0.000 0.236 47 N C -0.322 175.114 175.510 -0.123 0.000 1.067 47 N CA -0.128 52.735 53.050 -0.311 0.000 0.939 47 N CB 0.790 38.983 38.487 -0.489 0.000 1.201 47 N HN 0.725 nan 8.380 nan 0.000 0.511 48 T N -0.490 114.015 114.554 -0.082 0.000 2.949 48 T HA 0.310 4.658 4.350 -0.004 0.000 0.287 48 T C 1.337 176.044 174.700 0.012 0.000 1.034 48 T CA -0.325 61.775 62.100 -0.001 0.000 1.018 48 T CB 0.823 69.722 68.868 0.052 0.000 1.135 48 T HN 0.286 nan 8.240 nan 0.000 0.532 49 S N 0.163 115.885 115.700 0.037 0.000 2.515 49 S HA 0.043 4.511 4.470 -0.004 0.000 0.231 49 S C 1.219 175.842 174.600 0.038 0.000 0.987 49 S CA 0.077 58.298 58.200 0.034 0.000 0.936 49 S CB -0.312 62.909 63.200 0.036 0.000 0.766 49 S HN 0.640 nan 8.310 nan 0.000 0.528 50 K N 1.343 121.775 120.400 0.053 0.000 2.358 50 K HA 0.455 4.773 4.320 -0.004 0.000 0.200 50 K C 0.897 177.524 176.600 0.044 0.000 1.030 50 K CA 0.521 56.843 56.287 0.059 0.000 1.097 50 K CB 0.470 33.026 32.500 0.095 0.000 0.862 50 K HN 0.533 nan 8.250 nan 0.000 0.534 51 G N 0.517 109.326 108.800 0.016 0.000 2.353 51 G HA2 -0.017 3.941 3.960 -0.004 0.000 0.424 51 G HA3 -0.017 3.941 3.960 -0.004 0.000 0.424 51 G C -1.637 173.223 174.900 -0.066 0.000 1.320 51 G CA -1.134 43.957 45.100 -0.015 0.000 0.995 51 G HN 0.007 nan 8.290 nan 0.000 0.580 52 L N 0.010 121.178 121.223 -0.091 0.000 2.292 52 L HA 0.636 4.974 4.340 -0.004 0.000 0.284 52 L C 0.208 176.968 176.870 -0.183 0.000 1.065 52 L CA -0.992 53.760 54.840 -0.146 0.000 0.806 52 L CB 1.502 43.487 42.059 -0.123 0.000 1.175 52 L HN 0.383 nan 8.230 nan 0.000 0.431 53 V N 4.859 124.626 119.914 -0.245 0.000 2.448 53 V HA 0.430 4.548 4.120 -0.004 0.000 0.295 53 V C 0.056 176.029 176.094 -0.202 0.000 1.025 53 V CA -0.504 61.596 62.300 -0.332 0.000 0.859 53 V CB 1.908 33.335 31.823 -0.659 0.000 0.988 53 V HN 0.509 nan 8.190 nan 0.000 0.431 54 L N 4.710 125.850 121.223 -0.138 0.000 2.322 54 L HA 0.612 4.950 4.340 -0.004 0.000 0.279 54 L C -0.450 176.412 176.870 -0.013 0.000 1.036 54 L CA -0.916 53.898 54.840 -0.042 0.000 0.807 54 L CB 1.904 43.941 42.059 -0.037 0.000 1.226 54 L HN 0.324 nan 8.230 nan 0.000 0.433 55 V N 2.315 122.253 119.914 0.040 0.000 2.318 55 V HA 0.266 4.384 4.120 -0.004 0.000 0.271 55 V C -0.560 175.574 176.094 0.067 0.000 1.030 55 V CA -0.411 61.909 62.300 0.033 0.000 0.844 55 V CB 0.427 32.258 31.823 0.012 0.000 1.015 55 V HN 0.813 nan 8.190 nan 0.000 0.460 56 D N 2.670 123.096 120.400 0.044 0.000 10.820 56 D HA -0.139 4.499 4.640 -0.004 0.000 0.345 56 D C 0.416 176.783 176.300 0.112 0.000 3.128 56 D CA 1.052 55.068 54.000 0.027 0.000 2.682 56 D CB 0.011 40.776 40.800 -0.058 0.000 1.197 56 D HN 0.740 nan 8.370 nan 0.000 0.939 57 S N 0.194 115.902 115.700 0.013 0.000 3.574 57 S HA 0.748 5.216 4.470 -0.004 0.000 0.212 57 S C 0.429 175.034 174.600 0.008 0.000 1.056 57 S CA 0.211 58.402 58.200 -0.015 0.000 1.501 57 S CB 1.718 64.886 63.200 -0.054 0.000 0.931 57 S HN 0.618 nan 8.310 nan 0.000 0.630 58 S N -1.774 113.905 115.700 -0.034 0.000 2.806 58 S HA 0.446 4.913 4.470 -0.004 0.000 0.306 58 S C -0.250 174.330 174.600 -0.033 0.000 1.167 58 S CA -0.723 57.457 58.200 -0.034 0.000 0.847 58 S CB -0.013 63.238 63.200 0.086 0.000 1.216 58 S HN 0.647 nan 8.310 nan 0.000 0.532 59 W N 1.922 123.247 121.300 0.042 0.000 2.350 59 W HA -0.005 4.653 4.660 -0.004 0.000 0.289 59 W C 0.742 177.287 176.519 0.042 0.000 1.215 59 W CA 1.372 58.742 57.345 0.043 0.000 1.236 59 W CB -0.156 29.338 29.460 0.056 0.000 1.130 59 W HN 0.759 nan 8.180 nan 0.000 0.541 60 D N -3.951 116.604 120.400 0.259 0.000 2.759 60 D HA 0.041 4.678 4.640 -0.004 0.000 0.321 60 D C 0.354 176.724 176.300 0.117 0.000 1.267 60 D CA -0.571 53.536 54.000 0.179 0.000 0.933 60 D CB 0.168 41.072 40.800 0.173 0.000 1.431 60 D HN -0.301 nan 8.370 nan 0.000 0.504 61 D N -0.455 120.002 120.400 0.095 0.000 2.149 61 D HA -0.116 4.522 4.640 -0.004 0.000 0.201 61 D C 1.586 177.916 176.300 0.050 0.000 0.972 61 D CA 1.004 55.041 54.000 0.062 0.000 0.835 61 D CB 0.188 41.021 40.800 0.056 0.000 0.966 61 D HN 0.460 nan 8.370 nan 0.000 0.476 62 K N 0.930 121.364 120.400 0.056 0.000 2.020 62 K HA -0.149 4.169 4.320 -0.004 0.000 0.212 62 K C 2.298 178.925 176.600 0.045 0.000 1.050 62 K CA 1.008 57.321 56.287 0.044 0.000 0.929 62 K CB -0.178 32.347 32.500 0.042 0.000 0.714 62 K HN 0.057 nan 8.250 nan 0.000 0.443 63 L N 0.210 121.476 121.223 0.072 0.000 2.109 63 L HA -0.134 4.204 4.340 -0.004 0.000 0.207 63 L C 2.428 179.323 176.870 0.041 0.000 1.086 63 L CA 1.306 56.193 54.840 0.078 0.000 0.760 63 L CB -0.400 41.751 42.059 0.154 0.000 0.910 63 L HN 0.301 nan 8.230 nan 0.000 0.437 64 T N -0.388 114.187 114.554 0.035 0.000 2.708 64 T HA -0.180 4.168 4.350 -0.004 0.000 0.266 64 T C 1.891 176.576 174.700 -0.024 0.000 1.037 64 T CA 1.241 63.336 62.100 -0.009 0.000 1.146 64 T CB -0.054 68.812 68.868 -0.003 0.000 0.865 64 T HN 0.264 nan 8.240 nan 0.000 0.435 65 K N 0.928 121.324 120.400 -0.007 0.000 2.044 65 K HA -0.162 4.156 4.320 -0.004 0.000 0.210 65 K C 2.411 178.998 176.600 -0.022 0.000 1.049 65 K CA 1.518 57.797 56.287 -0.014 0.000 0.927 65 K CB -0.173 32.325 32.500 -0.003 0.000 0.713 65 K HN 0.406 nan 8.250 nan 0.000 0.443 66 E N 0.756 120.949 120.200 -0.013 0.000 2.110 66 E HA -0.201 4.146 4.350 -0.004 0.000 0.193 66 E C 2.012 178.590 176.600 -0.037 0.000 0.988 66 E CA 0.689 57.078 56.400 -0.018 0.000 0.804 66 E CB 0.036 29.735 29.700 -0.002 0.000 0.745 66 E HN 0.113 nan 8.360 nan 0.000 0.458 67 L N 1.001 122.194 121.223 -0.050 0.000 1.994 67 L HA -0.173 4.165 4.340 -0.004 0.000 0.208 67 L C 2.040 178.848 176.870 -0.104 0.000 1.071 67 L CA 1.655 56.436 54.840 -0.098 0.000 0.745 67 L CB -0.451 41.503 42.059 -0.175 0.000 0.892 67 L HN 0.180 nan 8.230 nan 0.000 0.431 68 I N -0.386 120.130 120.570 -0.091 0.000 2.163 68 I HA -0.310 3.858 4.170 -0.004 0.000 0.243 68 I C 2.413 178.494 176.117 -0.059 0.000 1.085 68 I CA 1.695 62.950 61.300 -0.075 0.000 1.347 68 I CB -0.378 37.586 38.000 -0.060 0.000 1.044 68 I HN 0.370 nan 8.210 nan 0.000 0.408 69 E N 0.294 120.462 120.200 -0.053 0.000 2.106 69 E HA -0.250 4.098 4.350 -0.004 0.000 0.192 69 E C 2.183 178.743 176.600 -0.066 0.000 0.984 69 E CA 1.247 57.617 56.400 -0.049 0.000 0.806 69 E CB -0.132 29.544 29.700 -0.039 0.000 0.750 69 E HN 0.472 nan 8.360 nan 0.000 0.458 70 M N 1.081 120.636 119.600 -0.076 0.000 2.099 70 M HA -0.157 4.321 4.480 -0.004 0.000 0.262 70 M C 2.387 178.598 176.300 -0.148 0.000 1.067 70 M CA 1.653 56.889 55.300 -0.105 0.000 1.124 70 M CB -0.015 32.529 32.600 -0.094 0.000 1.353 70 M HN 0.160 nan 8.290 nan 0.000 0.410 71 V N -1.790 118.061 119.914 -0.105 0.000 2.453 71 V HA -0.148 3.969 4.120 -0.004 0.000 0.247 71 V C 1.734 177.827 176.094 -0.002 0.000 1.048 71 V CA 1.917 64.187 62.300 -0.050 0.000 1.049 71 V CB -1.260 30.598 31.823 0.059 0.000 0.672 71 V HN 0.544 nan 8.190 nan 0.000 0.457 72 E N 0.702 120.889 120.200 -0.023 0.000 2.077 72 E HA -0.238 4.110 4.350 -0.004 0.000 0.193 72 E C 2.240 178.814 176.600 -0.042 0.000 0.989 72 E CA 1.653 58.047 56.400 -0.011 0.000 0.800 72 E CB -0.181 29.506 29.700 -0.022 0.000 0.746 72 E HN 0.701 nan 8.360 nan 0.000 0.452 73 K N 1.414 121.763 120.400 -0.085 0.000 2.025 73 K HA -0.184 4.134 4.320 -0.004 0.000 0.207 73 K C 2.208 178.709 176.600 -0.165 0.000 1.049 73 K CA 1.301 57.526 56.287 -0.104 0.000 0.933 73 K CB 0.050 32.489 32.500 -0.102 0.000 0.714 73 K HN -0.113 nan 8.250 nan 0.000 0.438 74 K N -0.354 119.869 120.400 -0.296 0.000 2.025 74 K HA -0.109 4.209 4.320 -0.004 0.000 0.207 74 K C 1.624 177.925 176.600 -0.498 0.000 1.049 74 K CA 1.421 57.406 56.287 -0.502 0.000 0.933 74 K CB -0.067 31.906 32.500 -0.878 0.000 0.714 74 K HN 0.069 nan 8.250 nan 0.000 0.438 75 F N 1.419 121.277 119.950 -0.154 0.000 2.789 75 F HA 0.149 4.665 4.527 -0.017 0.000 0.300 75 F C 0.311 176.067 175.800 -0.073 0.000 1.132 75 F CA 0.214 58.139 58.000 -0.124 0.000 1.404 75 F CB 0.153 39.056 39.000 -0.161 0.000 1.114 75 F HN 0.087 nan 8.300 nan 0.000 0.584 76 Q N 1.160 120.993 119.800 0.055 0.000 2.463 76 Q HA -0.231 4.107 4.340 -0.004 0.000 0.299 76 Q C -0.313 175.713 176.000 0.044 0.000 1.353 76 Q CA 0.986 56.807 55.803 0.030 0.000 0.828 76 Q CB -1.781 26.968 28.738 0.018 0.000 1.157 76 Q HN 0.706 nan 8.270 nan 0.000 0.436 77 K N -1.780 118.649 120.400 0.049 0.000 2.579 77 K HA 0.702 5.020 4.320 -0.004 0.000 0.284 77 K C -0.636 175.974 176.600 0.017 0.000 0.990 77 K CA -1.233 55.072 56.287 0.031 0.000 0.880 77 K CB 1.415 33.932 32.500 0.029 0.000 1.488 77 K HN -0.164 nan 8.250 nan 0.000 0.425 78 R N 0.632 121.135 120.500 0.004 0.000 2.500 78 R HA 0.359 4.696 4.340 -0.004 0.000 0.277 78 R C -0.300 175.987 176.300 -0.022 0.000 1.026 78 R CA -1.037 55.058 56.100 -0.007 0.000 1.058 78 R CB 0.783 31.079 30.300 -0.005 0.000 1.078 78 R HN 0.457 nan 8.270 nan 0.000 0.509 79 V N 2.256 122.151 119.914 -0.032 0.000 2.470 79 V HA 0.046 4.164 4.120 -0.004 0.000 0.276 79 V C 1.517 177.585 176.094 -0.043 0.000 1.040 79 V CA 0.459 62.727 62.300 -0.053 0.000 1.008 79 V CB 0.864 32.651 31.823 -0.060 0.000 0.990 79 V HN 0.997 nan 8.190 nan 0.000 0.477 80 T N 0.216 114.739 114.554 -0.051 0.000 3.000 80 T HA 0.254 4.601 4.350 -0.004 0.000 0.248 80 T C 0.145 174.839 174.700 -0.009 0.000 1.034 80 T CA 0.019 62.109 62.100 -0.017 0.000 1.060 80 T CB 0.290 69.167 68.868 0.015 0.000 0.983 80 T HN 0.612 nan 8.240 nan 0.000 0.482 81 D N -0.412 119.954 120.400 -0.058 0.000 2.655 81 D HA 0.658 5.296 4.640 -0.004 0.000 0.229 81 D C -1.705 174.566 176.300 -0.049 0.000 1.229 81 D CA -0.529 53.467 54.000 -0.006 0.000 0.807 81 D CB 2.781 43.587 40.800 0.010 0.000 1.514 81 D HN 0.083 nan 8.370 nan 0.000 0.444 82 V N 1.417 121.356 119.914 0.040 0.000 2.760 82 V HA 0.485 4.603 4.120 -0.004 0.000 0.309 82 V C -0.672 175.498 176.094 0.127 0.000 1.077 82 V CA -0.716 61.599 62.300 0.025 0.000 0.910 82 V CB 1.938 33.754 31.823 -0.012 0.000 1.008 82 V HN 0.483 nan 8.190 nan 0.000 0.424 83 I N 5.103 125.726 120.570 0.089 0.000 2.330 83 I HA 0.398 4.566 4.170 -0.004 0.000 0.289 83 I C -0.617 175.533 176.117 0.054 0.000 1.001 83 I CA -0.433 60.934 61.300 0.113 0.000 1.193 83 I CB 1.275 39.333 38.000 0.097 0.000 1.345 83 I HN 0.328 nan 8.210 nan 0.000 0.461 84 I N 6.055 126.652 120.570 0.044 0.000 2.312 84 I HA 0.098 4.266 4.170 -0.004 0.000 0.291 84 I C 1.514 177.632 176.117 0.002 0.000 1.031 84 I CA 0.015 61.307 61.300 -0.013 0.000 1.293 84 I CB 1.218 39.193 38.000 -0.042 0.000 1.403 84 I HN 0.650 nan 8.210 nan 0.000 0.484 85 T N 2.616 117.163 114.554 -0.011 0.000 3.057 85 T HA 0.084 4.432 4.350 -0.004 0.000 0.254 85 T C 0.540 175.327 174.700 0.146 0.000 1.094 85 T CA 0.580 62.716 62.100 0.061 0.000 1.088 85 T CB 0.007 68.920 68.868 0.075 0.000 0.934 85 T HN 0.746 nan 8.240 nan 0.000 0.497 86 H N -2.259 116.778 119.070 -0.056 0.000 2.917 86 H HA 0.594 5.149 4.556 -0.002 0.000 0.299 86 H C -0.046 175.221 175.328 -0.100 0.000 1.418 86 H CA -0.407 55.591 56.048 -0.083 0.000 1.138 86 H CB 1.121 30.823 29.762 -0.101 0.000 1.830 86 H HN -0.006 nan 8.280 nan 0.000 0.514 87 A N 0.329 123.118 122.820 -0.051 0.000 2.278 87 A HA 0.084 4.402 4.320 -0.004 0.000 0.212 87 A C 0.366 177.901 177.584 -0.082 0.000 1.213 87 A CA -0.134 51.841 52.037 -0.102 0.000 0.840 87 A CB -1.169 17.816 19.000 -0.024 0.000 0.866 87 A HN 0.634 nan 8.150 nan 0.000 0.489 88 H N -1.782 117.207 119.070 -0.134 0.000 2.690 88 H HA 0.293 4.847 4.556 -0.004 0.000 0.365 88 H C 1.744 176.936 175.328 -0.227 0.000 1.142 88 H CA -0.271 55.733 56.048 -0.073 0.000 1.417 88 H CB 1.101 30.928 29.762 0.108 0.000 1.446 88 H HN 0.305 nan 8.280 nan 0.000 0.599 89 A N 2.393 125.228 122.820 0.026 0.000 1.940 89 A HA -0.301 4.017 4.320 -0.004 0.000 0.221 89 A C 2.001 179.536 177.584 -0.082 0.000 1.190 89 A CA 2.160 54.182 52.037 -0.025 0.000 0.647 89 A CB -0.558 18.560 19.000 0.198 0.000 0.821 89 A HN 0.965 nan 8.150 nan 0.000 0.457 90 D N -1.366 118.938 120.400 -0.160 0.000 2.265 90 D HA -0.184 4.454 4.640 -0.004 0.000 0.208 90 D C 1.670 177.640 176.300 -0.549 0.000 0.977 90 D CA 1.113 54.729 54.000 -0.641 0.000 0.871 90 D CB -0.289 39.747 40.800 -1.274 0.000 0.925 90 D HN 0.372 nan 8.370 nan 0.000 0.485 91 R N -0.290 119.962 120.500 -0.412 0.000 2.121 91 R HA 0.237 4.575 4.340 -0.004 0.000 0.206 91 R C 2.131 178.261 176.300 -0.283 0.000 1.094 91 R CA -0.034 55.841 56.100 -0.375 0.000 1.055 91 R CB -0.888 29.106 30.300 -0.511 0.000 0.964 91 R HN 0.222 nan 8.270 nan 0.000 0.473 92 I N 0.931 121.304 120.570 -0.327 0.000 3.728 92 I HA 0.135 4.302 4.170 -0.004 0.000 0.307 92 I C 1.586 177.514 176.117 -0.314 0.000 1.276 92 I CA 0.366 61.460 61.300 -0.344 0.000 1.285 92 I CB 0.054 37.734 38.000 -0.534 0.000 1.038 92 I HN 0.180 nan 8.210 nan 0.000 0.445 93 G N 0.130 108.798 108.800 -0.219 0.000 2.448 93 G HA2 -0.171 3.787 3.960 -0.004 0.000 0.219 93 G HA3 -0.171 3.787 3.960 -0.004 0.000 0.219 93 G C 1.494 176.425 174.900 0.051 0.000 1.127 93 G CA 0.518 45.597 45.100 -0.034 0.000 0.766 93 G HN 0.507 nan 8.290 nan 0.000 0.552 94 G N 0.181 108.983 108.800 0.003 0.000 3.314 94 G HA2 0.217 4.175 3.960 -0.004 0.000 0.238 94 G HA3 0.217 4.175 3.960 -0.004 0.000 0.238 94 G C 1.265 176.172 174.900 0.012 0.000 1.184 94 G CA -0.015 45.097 45.100 0.020 0.000 0.806 94 G HN 0.307 nan 8.290 nan 0.000 0.536 95 I N 0.706 121.284 120.570 0.014 0.000 2.264 95 I HA -0.111 4.057 4.170 -0.004 0.000 0.248 95 I C 2.534 178.670 176.117 0.032 0.000 1.111 95 I CA 1.599 62.908 61.300 0.015 0.000 1.382 95 I CB 0.038 38.052 38.000 0.023 0.000 1.060 95 I HN 0.203 nan 8.210 nan 0.000 0.418 96 K N -0.557 119.878 120.400 0.059 0.000 2.063 96 K HA -0.191 4.127 4.320 -0.004 0.000 0.208 96 K C 1.958 178.572 176.600 0.023 0.000 1.048 96 K CA 2.059 58.373 56.287 0.045 0.000 0.928 96 K CB -0.277 32.256 32.500 0.054 0.000 0.713 96 K HN 0.363 nan 8.250 nan 0.000 0.442 97 T N 1.994 116.560 114.554 0.021 0.000 2.708 97 T HA -0.100 4.248 4.350 -0.004 0.000 0.266 97 T C 1.795 176.493 174.700 -0.004 0.000 1.037 97 T CA 1.462 63.566 62.100 0.008 0.000 1.146 97 T CB -0.162 68.709 68.868 0.006 0.000 0.865 97 T HN 0.165 nan 8.240 nan 0.000 0.435 98 L N 0.574 121.791 121.223 -0.009 0.000 2.012 98 L HA -0.138 4.200 4.340 -0.004 0.000 0.210 98 L C 2.800 179.659 176.870 -0.019 0.000 1.073 98 L CA 1.347 56.174 54.840 -0.021 0.000 0.748 98 L CB -0.606 41.435 42.059 -0.030 0.000 0.891 98 L HN 0.157 nan 8.230 nan 0.000 0.431 99 K N 0.531 120.925 120.400 -0.011 0.000 2.057 99 K HA -0.188 4.130 4.320 -0.004 0.000 0.206 99 K C 1.933 178.529 176.600 -0.007 0.000 1.050 99 K CA 1.704 57.985 56.287 -0.010 0.000 0.935 99 K CB -0.200 32.299 32.500 -0.002 0.000 0.715 99 K HN 0.570 nan 8.250 nan 0.000 0.439 100 E N 0.729 120.928 120.200 -0.002 0.000 2.274 100 E HA -0.125 4.223 4.350 -0.004 0.000 0.194 100 E C 1.499 178.096 176.600 -0.005 0.000 0.996 100 E CA 0.640 57.039 56.400 -0.002 0.000 0.840 100 E CB -0.021 29.680 29.700 0.002 0.000 0.772 100 E HN 0.167 nan 8.360 nan 0.000 0.491 101 R N 0.075 120.570 120.500 -0.008 0.000 2.317 101 R HA 0.128 4.466 4.340 -0.004 0.000 0.208 101 R C 0.823 177.117 176.300 -0.011 0.000 0.914 101 R CA 0.449 56.543 56.100 -0.010 0.000 1.060 101 R CB 0.536 30.828 30.300 -0.013 0.000 1.015 101 R HN 0.355 nan 8.270 nan 0.000 0.498 102 G N 1.946 110.739 108.800 -0.012 0.000 2.176 102 G HA2 -0.270 3.688 3.960 -0.004 0.000 0.252 102 G HA3 -0.270 3.688 3.960 -0.004 0.000 0.252 102 G C 0.060 174.950 174.900 -0.016 0.000 1.024 102 G CA -0.134 44.958 45.100 -0.012 0.000 0.755 102 G HN 0.251 nan 8.290 nan 0.000 0.507 103 I N 0.623 121.178 120.570 -0.024 0.000 2.352 103 I HA 0.220 4.388 4.170 -0.004 0.000 0.290 103 I C 0.879 176.964 176.117 -0.054 0.000 1.036 103 I CA -0.458 60.823 61.300 -0.032 0.000 1.336 103 I CB 0.933 38.911 38.000 -0.035 0.000 1.407 103 I HN -0.010 nan 8.210 nan 0.000 0.497 104 K N 5.641 126.002 120.400 -0.065 0.000 2.416 104 K HA 0.369 4.687 4.320 -0.004 0.000 0.283 104 K C -0.058 176.395 176.600 -0.245 0.000 1.037 104 K CA -0.185 56.000 56.287 -0.170 0.000 0.995 104 K CB 0.662 33.056 32.500 -0.176 0.000 0.938 104 K HN 0.700 nan 8.250 nan 0.000 0.475 105 A N 5.169 127.836 122.820 -0.254 0.000 2.394 105 A HA 0.210 4.528 4.320 -0.004 0.000 0.333 105 A C -0.770 176.697 177.584 -0.195 0.000 1.397 105 A CA -0.807 51.133 52.037 -0.161 0.000 0.884 105 A CB 0.133 19.084 19.000 -0.082 0.000 1.147 105 A HN 0.670 nan 8.150 nan 0.000 0.505 106 H N 1.588 120.675 119.070 0.028 0.000 2.582 106 H HA 0.573 5.123 4.556 -0.009 0.000 0.345 106 H C 0.424 175.767 175.328 0.026 0.000 1.104 106 H CA 0.835 56.909 56.048 0.044 0.000 1.390 106 H CB 1.536 31.349 29.762 0.086 0.000 1.461 106 H HN 0.809 nan 8.280 nan 0.000 0.551 107 S N 0.767 116.545 115.700 0.131 0.000 2.636 107 S HA 0.257 4.725 4.470 -0.004 0.000 0.268 107 S C -0.153 174.475 174.600 0.045 0.000 1.159 107 S CA -0.870 57.370 58.200 0.066 0.000 0.815 107 S CB 1.185 64.397 63.200 0.019 0.000 1.130 107 S HN 0.680 nan 8.310 nan 0.000 0.471 108 T N -0.961 113.595 114.554 0.004 0.000 2.766 108 T HA 0.614 4.962 4.350 -0.004 0.000 0.295 108 T C 1.674 176.345 174.700 -0.047 0.000 1.024 108 T CA -0.166 61.909 62.100 -0.041 0.000 1.018 108 T CB 0.364 69.156 68.868 -0.126 0.000 1.002 108 T HN 1.454 nan 8.240 nan 0.000 0.532 109 A N 0.780 123.564 122.820 -0.060 0.000 1.933 109 A HA 0.015 4.332 4.320 -0.004 0.000 0.218 109 A C 2.149 179.691 177.584 -0.069 0.000 1.175 109 A CA 1.489 53.494 52.037 -0.053 0.000 0.628 109 A CB -0.985 17.985 19.000 -0.051 0.000 0.814 109 A HN 0.820 nan 8.150 nan 0.000 0.444 110 L N -0.262 120.890 121.223 -0.117 0.000 2.017 110 L HA -0.105 4.233 4.340 -0.004 0.000 0.208 110 L C 2.442 179.261 176.870 -0.085 0.000 1.073 110 L CA 2.813 57.580 54.840 -0.123 0.000 0.745 110 L CB -1.179 40.755 42.059 -0.209 0.000 0.894 110 L HN 0.355 nan 8.230 nan 0.000 0.432 111 T N 0.008 114.511 114.554 -0.085 0.000 2.720 111 T HA -0.202 4.146 4.350 -0.004 0.000 0.268 111 T C 1.891 176.574 174.700 -0.027 0.000 1.037 111 T CA 1.476 63.547 62.100 -0.048 0.000 1.144 111 T CB -0.556 68.291 68.868 -0.036 0.000 0.864 111 T HN 0.546 nan 8.240 nan 0.000 0.444 112 A N 1.093 123.898 122.820 -0.024 0.000 1.902 112 A HA -0.122 4.196 4.320 -0.004 0.000 0.217 112 A C 2.202 179.789 177.584 0.005 0.000 1.181 112 A CA 1.870 53.903 52.037 -0.007 0.000 0.623 112 A CB -0.585 18.411 19.000 -0.008 0.000 0.818 112 A HN 0.611 nan 8.150 nan 0.000 0.443 113 E N -0.182 120.013 120.200 -0.007 0.000 2.051 113 E HA -0.165 4.183 4.350 -0.004 0.000 0.192 113 E C 1.932 178.543 176.600 0.018 0.000 0.991 113 E CA 1.191 57.591 56.400 0.001 0.000 0.799 113 E CB -0.195 29.496 29.700 -0.015 0.000 0.748 113 E HN 0.630 nan 8.360 nan 0.000 0.449 114 L N 0.205 121.437 121.223 0.015 0.000 2.093 114 L HA -0.125 4.212 4.340 -0.004 0.000 0.208 114 L C 2.631 179.549 176.870 0.080 0.000 1.085 114 L CA 0.875 55.739 54.840 0.040 0.000 0.755 114 L CB -0.420 41.652 42.059 0.022 0.000 0.904 114 L HN 0.212 nan 8.230 nan 0.000 0.435 115 A N 0.198 123.060 122.820 0.071 0.000 1.877 115 A HA -0.266 4.052 4.320 -0.004 0.000 0.216 115 A C 2.396 180.085 177.584 0.175 0.000 1.186 115 A CA 2.015 54.132 52.037 0.132 0.000 0.620 115 A CB -0.462 18.578 19.000 0.068 0.000 0.822 115 A HN 0.307 nan 8.150 nan 0.000 0.443 116 K N -0.126 120.332 120.400 0.098 0.000 2.032 116 K HA -0.215 4.103 4.320 -0.004 0.000 0.209 116 K C 2.247 178.885 176.600 0.062 0.000 1.048 116 K CA 1.849 58.178 56.287 0.070 0.000 0.927 116 K CB -0.211 32.313 32.500 0.040 0.000 0.712 116 K HN 0.423 nan 8.250 nan 0.000 0.441 117 K N 0.733 121.169 120.400 0.061 0.000 2.103 117 K HA -0.171 4.147 4.320 -0.004 0.000 0.207 117 K C 0.853 177.489 176.600 0.060 0.000 1.048 117 K CA 1.970 58.288 56.287 0.051 0.000 0.930 117 K CB -0.120 32.409 32.500 0.049 0.000 0.716 117 K HN 0.260 nan 8.250 nan 0.000 0.444 118 N N -0.886 117.878 118.700 0.106 0.000 2.322 118 N HA 0.068 4.806 4.740 -0.004 0.000 0.194 118 N C 0.340 175.852 175.510 0.003 0.000 1.126 118 N CA 0.424 53.547 53.050 0.121 0.000 0.845 118 N CB 0.852 39.493 38.487 0.257 0.000 0.976 118 N HN 0.435 nan 8.380 nan 0.000 0.475 119 G N -0.317 108.468 108.800 -0.026 0.000 2.157 119 G HA2 -0.290 3.668 3.960 -0.004 0.000 0.239 119 G HA3 -0.290 3.668 3.960 -0.004 0.000 0.239 119 G C -0.395 174.351 174.900 -0.256 0.000 0.982 119 G CA -0.312 44.696 45.100 -0.154 0.000 0.650 119 G HN 0.310 nan 8.290 nan 0.000 0.527 120 Y N 0.958 121.269 120.300 0.019 0.000 2.335 120 Y HA 0.540 5.087 4.550 -0.004 0.000 0.323 120 Y C 1.163 177.068 175.900 0.008 0.000 1.224 120 Y CA -0.653 57.456 58.100 0.015 0.000 1.241 120 Y CB 0.674 39.144 38.460 0.017 0.000 1.235 120 Y HN 0.218 nan 8.280 nan 0.000 0.492 121 E N 1.266 121.570 120.200 0.173 0.000 2.418 121 E HA 0.000 4.348 4.350 -0.004 0.000 0.261 121 E C -0.841 175.812 176.600 0.089 0.000 1.070 121 E CA -0.016 56.442 56.400 0.096 0.000 0.931 121 E CB 0.417 30.159 29.700 0.069 0.000 0.954 121 E HN 0.528 nan 8.360 nan 0.000 0.439 122 E N 2.917 123.146 120.200 0.048 0.000 2.197 122 E HA 0.188 4.536 4.350 -0.004 0.000 0.281 122 E C -2.105 174.499 176.600 0.007 0.000 0.995 122 E CA -2.026 54.393 56.400 0.031 0.000 0.808 122 E CB 1.041 30.754 29.700 0.021 0.000 1.093 122 E HN 0.288 nan 8.360 nan 0.000 0.394 123 P HA 0.021 nan 4.420 nan 0.000 0.277 123 P C 0.580 177.867 177.300 -0.023 0.000 1.276 123 P CA -0.167 62.918 63.100 -0.025 0.000 0.788 123 P CB 0.835 32.520 31.700 -0.024 0.000 1.114 124 L N -1.258 119.942 121.223 -0.038 0.000 2.217 124 L HA 0.025 4.363 4.340 -0.004 0.000 0.211 124 L C 1.764 178.635 176.870 0.002 0.000 1.107 124 L CA 1.299 56.123 54.840 -0.028 0.000 0.783 124 L CB -1.245 40.780 42.059 -0.057 0.000 0.919 124 L HN 0.728 nan 8.230 nan 0.000 0.442 125 G N 0.709 109.516 108.800 0.010 0.000 2.225 125 G HA2 -0.319 3.639 3.960 -0.004 0.000 0.267 125 G HA3 -0.319 3.639 3.960 -0.004 0.000 0.267 125 G C 0.530 175.445 174.900 0.024 0.000 1.024 125 G CA 0.695 45.801 45.100 0.009 0.000 0.784 125 G HN 0.600 nan 8.290 nan 0.000 0.507 126 D N -0.630 119.805 120.400 0.058 0.000 2.333 126 D HA 0.044 4.681 4.640 -0.004 0.000 0.208 126 D C 1.389 177.735 176.300 0.076 0.000 0.984 126 D CA 0.124 54.172 54.000 0.079 0.000 0.873 126 D CB -0.081 40.802 40.800 0.138 0.000 0.935 126 D HN 0.502 nan 8.370 nan 0.000 0.521 127 L N 1.361 122.629 121.223 0.076 0.000 2.349 127 L HA 0.172 4.510 4.340 -0.004 0.000 0.275 127 L C 0.937 177.831 176.870 0.040 0.000 1.115 127 L CA -0.518 54.364 54.840 0.069 0.000 0.820 127 L CB 1.012 43.121 42.059 0.084 0.000 1.135 127 L HN -0.103 nan 8.230 nan 0.000 0.445 128 Q N 1.219 121.050 119.800 0.052 0.000 2.386 128 Q HA 0.290 4.627 4.340 -0.004 0.000 0.172 128 Q C 1.195 177.242 176.000 0.079 0.000 1.009 128 Q CA -0.433 55.397 55.803 0.045 0.000 1.039 128 Q CB 0.221 28.987 28.738 0.047 0.000 1.544 128 Q HN 0.583 nan 8.270 nan 0.000 0.515 129 T N -0.133 114.483 114.554 0.103 0.000 2.746 129 T HA -0.002 4.346 4.350 -0.004 0.000 0.267 129 T C 0.641 175.511 174.700 0.283 0.000 1.039 129 T CA 0.896 63.111 62.100 0.191 0.000 1.142 129 T CB 0.087 69.071 68.868 0.193 0.000 0.866 129 T HN 0.187 nan 8.240 nan 0.000 0.444 130 V N 1.614 121.659 119.914 0.218 0.000 2.444 130 V HA 0.474 4.591 4.120 -0.004 0.000 0.294 130 V C -0.467 175.705 176.094 0.130 0.000 1.022 130 V CA -0.672 61.753 62.300 0.208 0.000 0.850 130 V CB 1.931 33.831 31.823 0.128 0.000 0.992 130 V HN 0.171 nan 8.190 nan 0.000 0.426 131 T N 4.456 119.090 114.554 0.134 0.000 2.881 131 T HA 0.443 4.790 4.350 -0.004 0.000 0.290 131 T C -0.582 174.161 174.700 0.072 0.000 1.000 131 T CA -0.630 61.519 62.100 0.082 0.000 0.978 131 T CB 1.200 70.110 68.868 0.069 0.000 0.997 131 T HN 0.564 nan 8.240 nan 0.000 0.443 132 N N 3.346 122.064 118.700 0.031 0.000 2.417 132 N HA 0.510 5.248 4.740 -0.004 0.000 0.274 132 N C -1.070 174.400 175.510 -0.068 0.000 0.987 132 N CA -0.374 52.682 53.050 0.010 0.000 0.912 132 N CB 1.776 40.273 38.487 0.017 0.000 1.177 132 N HN 0.448 nan 8.380 nan 0.000 0.490 133 L N 1.266 122.419 121.223 -0.118 0.000 2.333 133 L HA 0.549 4.887 4.340 -0.004 0.000 0.269 133 L C 0.164 176.805 176.870 -0.383 0.000 1.010 133 L CA -0.720 53.921 54.840 -0.332 0.000 0.818 133 L CB 2.167 43.960 42.059 -0.443 0.000 1.306 133 L HN 0.209 nan 8.230 nan 0.000 0.430 134 K N 1.874 121.947 120.400 -0.545 0.000 2.426 134 K HA 0.532 4.850 4.320 -0.004 0.000 0.254 134 K C -1.838 174.432 176.600 -0.549 0.000 0.936 134 K CA -0.506 55.549 56.287 -0.387 0.000 0.801 134 K CB 1.395 33.782 32.500 -0.189 0.000 1.139 134 K HN 0.309 nan 8.250 nan 0.000 0.424 135 F N 3.080 123.023 119.950 -0.012 0.000 2.359 135 F HA 0.299 4.827 4.527 0.001 0.000 0.369 135 F C 1.077 176.875 175.800 -0.004 0.000 1.084 135 F CA 0.064 58.060 58.000 -0.007 0.000 1.096 135 F CB 1.382 40.377 39.000 -0.009 0.000 1.335 135 F HN 0.947 nan 8.300 nan 0.000 0.457 136 G N 3.449 112.319 108.800 0.116 0.000 2.602 136 G HA2 -0.462 3.496 3.960 -0.004 0.000 0.310 136 G HA3 -0.462 3.496 3.960 -0.004 0.000 0.310 136 G C 1.282 176.207 174.900 0.043 0.000 1.183 136 G CA 0.776 45.918 45.100 0.069 0.000 0.979 136 G HN 0.646 nan 8.290 nan 0.000 0.545 137 N N 0.442 119.171 118.700 0.049 0.000 2.416 137 N HA 0.171 4.909 4.740 -0.004 0.000 0.177 137 N C 1.331 176.862 175.510 0.036 0.000 1.036 137 N CA 1.397 54.465 53.050 0.030 0.000 0.901 137 N CB -0.107 38.398 38.487 0.029 0.000 0.976 137 N HN 0.649 nan 8.380 nan 0.000 0.444 138 M N 1.627 121.278 119.600 0.086 0.000 2.120 138 M HA 0.226 4.704 4.480 -0.004 0.000 0.354 138 M C -0.791 175.571 176.300 0.104 0.000 1.287 138 M CA -0.168 55.204 55.300 0.119 0.000 1.103 138 M CB 0.636 33.342 32.600 0.176 0.000 1.623 138 M HN -0.109 nan 8.290 nan 0.000 0.471 139 K N 3.815 124.242 120.400 0.045 0.000 2.156 139 K HA 0.692 5.009 4.320 -0.004 0.000 0.271 139 K C -1.344 175.290 176.600 0.057 0.000 0.995 139 K CA -0.756 55.539 56.287 0.014 0.000 0.890 139 K CB 1.510 33.994 32.500 -0.027 0.000 1.073 139 K HN 0.526 nan 8.250 nan 0.000 0.454 140 V N 2.282 122.241 119.914 0.075 0.000 2.623 140 V HA 0.227 4.345 4.120 -0.004 0.000 0.304 140 V C -0.790 175.379 176.094 0.125 0.000 1.054 140 V CA -0.846 61.531 62.300 0.127 0.000 0.882 140 V CB 1.735 33.704 31.823 0.243 0.000 1.002 140 V HN 0.784 nan 8.190 nan 0.000 0.424 141 E N 2.709 123.023 120.200 0.189 0.000 2.171 141 E HA 0.642 4.990 4.350 -0.004 0.000 0.271 141 E C -0.412 176.346 176.600 0.263 0.000 0.916 141 E CA -0.445 56.096 56.400 0.235 0.000 0.774 141 E CB 1.734 31.642 29.700 0.346 0.000 1.128 141 E HN 0.843 nan 8.360 nan 0.000 0.403 142 T N 1.301 115.993 114.554 0.231 0.000 2.859 142 T HA 0.575 4.922 4.350 -0.004 0.000 0.281 142 T C -0.784 174.130 174.700 0.357 0.000 1.005 142 T CA -0.732 61.522 62.100 0.257 0.000 1.025 142 T CB 0.888 69.865 68.868 0.182 0.000 0.977 142 T HN 0.335 nan 8.240 nan 0.000 0.458 143 F N 3.448 123.503 119.950 0.175 0.000 2.585 143 F HA 0.487 5.011 4.527 -0.005 0.000 0.319 143 F C -1.866 174.029 175.800 0.157 0.000 1.165 143 F CA -2.248 55.846 58.000 0.156 0.000 0.949 143 F CB 1.514 40.618 39.000 0.173 0.000 1.218 143 F HN 0.789 nan 8.300 nan 0.000 0.453 144 Y N 9.620 129.717 120.300 -0.339 0.000 2.477 144 Y HA 0.460 5.007 4.550 -0.004 0.000 0.349 144 Y C -1.910 173.420 175.900 -0.950 0.000 0.977 144 Y CA -2.711 55.105 58.100 -0.474 0.000 1.214 144 Y CB 1.047 39.369 38.460 -0.230 0.000 1.124 144 Y HN 0.436 nan 8.280 nan 0.000 0.521 145 P HA 0.265 nan 4.420 nan 0.000 0.255 145 P C 0.152 176.894 177.300 -0.930 0.000 1.248 145 P CA 1.049 63.413 63.100 -1.226 0.000 0.807 145 P CB 0.535 31.799 31.700 -0.728 0.000 1.150 146 G N 0.364 108.271 108.800 -1.489 0.000 2.462 146 G HA2 -0.103 3.855 3.960 -0.004 0.000 0.685 146 G HA3 -0.103 3.855 3.960 -0.004 0.000 0.685 146 G C -1.305 173.205 174.900 -0.651 0.000 1.295 146 G CA -1.020 43.500 45.100 -0.966 0.000 0.941 146 G HN 0.113 nan 8.290 nan 0.000 0.554 147 K N 0.071 120.259 120.400 -0.354 0.000 2.237 147 K HA 0.584 4.901 4.320 -0.004 0.000 0.270 147 K C 1.045 177.486 176.600 -0.266 0.000 1.015 147 K CA 0.332 56.430 56.287 -0.315 0.000 0.949 147 K CB 1.414 33.587 32.500 -0.545 0.000 0.976 147 K HN 1.134 nan 8.250 nan 0.000 0.472 148 G N 0.260 108.840 108.800 -0.366 0.000 3.504 148 G HA2 -0.133 3.825 3.960 -0.004 0.000 0.157 148 G HA3 -0.133 3.825 3.960 -0.004 0.000 0.157 148 G C 0.619 174.822 174.900 -1.161 0.000 1.245 148 G CA -0.082 44.557 45.100 -0.767 0.000 1.410 148 G HN 0.741 nan 8.290 nan 0.000 0.731 149 H N 1.294 119.306 119.070 -1.763 0.000 2.387 149 H HA 0.137 4.691 4.556 -0.004 0.000 0.299 149 H C 1.275 176.284 175.328 -0.531 0.000 1.099 149 H CA 2.644 57.958 56.048 -1.223 0.000 1.315 149 H CB -0.056 29.231 29.762 -0.792 0.000 1.380 149 H HN 0.597 nan 8.280 nan 0.000 0.513 150 T N -3.028 111.157 114.554 -0.616 0.000 2.838 150 T HA 0.162 4.510 4.350 -0.004 0.000 0.292 150 T C 0.954 175.557 174.700 -0.163 0.000 1.113 150 T CA -0.332 61.537 62.100 -0.385 0.000 1.008 150 T CB 1.602 70.154 68.868 -0.528 0.000 1.259 150 T HN 0.463 nan 8.240 nan 0.000 0.520 151 E N 0.611 120.786 120.200 -0.041 0.000 2.204 151 E HA -0.135 4.213 4.350 -0.004 0.000 0.194 151 E C 0.769 177.318 176.600 -0.085 0.000 0.989 151 E CA 1.507 57.788 56.400 -0.199 0.000 0.824 151 E CB -0.242 29.352 29.700 -0.176 0.000 0.756 151 E HN 0.783 nan 8.360 nan 0.000 0.477 152 D N 1.567 121.924 120.400 -0.071 0.000 2.407 152 D HA -0.092 4.546 4.640 -0.004 0.000 0.208 152 D C 0.096 176.433 176.300 0.061 0.000 1.083 152 D CA -0.370 53.595 54.000 -0.058 0.000 0.844 152 D CB -0.827 39.916 40.800 -0.094 0.000 0.967 152 D HN 0.293 nan 8.370 nan 0.000 0.506 153 N N 1.880 120.585 118.700 0.009 0.000 2.357 153 N HA 0.031 4.768 4.740 -0.004 0.000 0.257 153 N C 0.532 176.093 175.510 0.085 0.000 1.250 153 N CA -0.034 53.008 53.050 -0.013 0.000 0.862 153 N CB 0.803 39.176 38.487 -0.191 0.000 1.066 153 N HN 0.318 nan 8.380 nan 0.000 0.468 154 I N -1.455 119.174 120.570 0.097 0.000 2.863 154 I HA 0.667 4.834 4.170 -0.004 0.000 0.311 154 I C -0.015 176.151 176.117 0.083 0.000 1.026 154 I CA -1.352 60.007 61.300 0.099 0.000 1.077 154 I CB 1.809 39.890 38.000 0.135 0.000 1.262 154 I HN 0.407 nan 8.210 nan 0.000 0.461 155 V N 1.850 121.835 119.914 0.118 0.000 3.019 155 V HA 0.803 4.921 4.120 -0.004 0.000 0.317 155 V C -0.506 175.718 176.094 0.217 0.000 1.094 155 V CA -0.643 61.757 62.300 0.167 0.000 1.000 155 V CB 1.671 33.624 31.823 0.217 0.000 1.060 155 V HN 0.666 nan 8.190 nan 0.000 0.443 156 V N 2.564 122.591 119.914 0.189 0.000 2.656 156 V HA 0.520 4.637 4.120 -0.004 0.000 0.307 156 V C -0.936 175.286 176.094 0.212 0.000 1.051 156 V CA -0.369 62.047 62.300 0.193 0.000 0.893 156 V CB 1.874 33.774 31.823 0.127 0.000 0.999 156 V HN 1.081 nan 8.190 nan 0.000 0.426 157 W N 6.083 127.350 121.300 -0.055 0.000 2.739 157 W HA 0.652 5.311 4.660 -0.003 0.000 0.331 157 W C -1.989 174.489 176.519 -0.069 0.000 1.049 157 W CA -0.962 56.262 57.345 -0.201 0.000 1.234 157 W CB 1.903 31.084 29.460 -0.465 0.000 1.404 157 W HN 0.444 nan 8.180 nan 0.000 0.477 158 L N 8.806 129.695 121.223 -0.557 0.000 2.297 158 L HA 0.242 4.580 4.340 -0.004 0.000 0.277 158 L C -1.174 175.199 176.870 -0.828 0.000 1.040 158 L CA -1.681 52.901 54.840 -0.430 0.000 0.867 158 L CB 1.348 43.325 42.059 -0.136 0.000 1.244 158 L HN 0.245 nan 8.230 nan 0.000 0.433 159 P HA -0.165 nan 4.420 nan 0.000 0.222 159 P C 0.885 177.959 177.300 -0.377 0.000 1.147 159 P CA 1.088 63.887 63.100 -0.502 0.000 0.790 159 P CB 0.439 32.116 31.700 -0.039 0.000 0.780 160 Q N -1.959 117.581 119.800 -0.433 0.000 2.472 160 Q HA -0.046 4.292 4.340 -0.004 0.000 0.208 160 Q C 0.705 176.217 176.000 -0.813 0.000 0.958 160 Q CA 0.919 56.353 55.803 -0.616 0.000 0.932 160 Q CB -0.118 28.148 28.738 -0.787 0.000 1.007 160 Q HN 0.422 nan 8.270 nan 0.000 0.508 161 Y N -1.880 118.246 120.300 -0.288 0.000 2.540 161 Y HA 0.205 4.752 4.550 -0.005 0.000 0.257 161 Y C -0.125 175.577 175.900 -0.330 0.000 1.090 161 Y CA -0.813 57.131 58.100 -0.260 0.000 1.242 161 Y CB 0.542 38.858 38.460 -0.241 0.000 1.325 161 Y HN -0.070 nan 8.280 nan 0.000 0.544 162 N N 1.253 119.679 118.700 -0.456 0.000 2.714 162 N HA -0.206 4.532 4.740 -0.004 0.000 0.252 162 N C -1.070 174.120 175.510 -0.533 0.000 1.014 162 N CA 0.827 53.458 53.050 -0.699 0.000 0.735 162 N CB -1.485 36.961 38.487 -0.070 0.000 0.924 162 N HN 0.391 nan 8.380 nan 0.000 0.540 163 I N 0.388 120.576 120.570 -0.636 0.000 2.339 163 I HA 0.299 4.467 4.170 -0.004 0.000 0.290 163 I C 0.067 176.078 176.117 -0.176 0.000 0.994 163 I CA -0.940 60.203 61.300 -0.261 0.000 1.191 163 I CB 1.389 39.285 38.000 -0.173 0.000 1.343 163 I HN 0.011 nan 8.210 nan 0.000 0.458 164 L N 8.315 129.600 121.223 0.104 0.000 2.296 164 L HA 0.492 4.830 4.340 -0.004 0.000 0.286 164 L C -0.591 176.339 176.870 0.101 0.000 1.023 164 L CA -0.356 54.614 54.840 0.216 0.000 0.812 164 L CB 1.589 43.814 42.059 0.276 0.000 1.223 164 L HN 0.291 nan 8.230 nan 0.000 0.421 165 V N 6.109 126.076 119.914 0.088 0.000 2.334 165 V HA 0.320 4.438 4.120 -0.004 0.000 0.267 165 V C 1.235 177.375 176.094 0.076 0.000 1.040 165 V CA 0.239 62.570 62.300 0.052 0.000 0.866 165 V CB 0.495 32.335 31.823 0.029 0.000 1.019 165 V HN 0.983 nan 8.190 nan 0.000 0.468 166 G N 3.124 111.966 108.800 0.069 0.000 2.511 166 G HA2 0.352 4.310 3.960 -0.004 0.000 0.217 166 G HA3 0.352 4.310 3.960 -0.004 0.000 0.217 166 G C 0.991 175.925 174.900 0.056 0.000 1.133 166 G CA 0.670 45.821 45.100 0.084 0.000 0.792 166 G HN 1.239 nan 8.290 nan 0.000 0.539 167 G N -0.658 108.152 108.800 0.016 0.000 2.578 167 G HA2 -0.350 3.608 3.960 -0.004 0.000 0.284 167 G HA3 -0.350 3.608 3.960 -0.004 0.000 0.284 167 G C 1.016 175.903 174.900 -0.021 0.000 1.283 167 G CA 0.386 45.480 45.100 -0.011 0.000 0.944 167 G HN 0.682 nan 8.290 nan 0.000 0.558 168 C N -0.166 119.097 119.300 -0.062 0.000 2.576 168 C HA 0.265 4.723 4.460 -0.004 0.000 0.267 168 C C 2.793 177.692 174.990 -0.152 0.000 1.364 168 C CA 0.777 59.673 59.018 -0.204 0.000 1.723 168 C CB -1.323 26.143 27.740 -0.458 0.000 1.778 168 C HN 0.623 nan 8.230 nan 0.000 0.572 169 L N 1.120 122.319 121.223 -0.040 0.000 2.191 169 L HA 0.023 4.361 4.340 -0.004 0.000 0.212 169 L C 0.681 177.796 176.870 0.408 0.000 1.103 169 L CA 1.826 56.727 54.840 0.101 0.000 0.769 169 L CB -0.004 42.060 42.059 0.009 0.000 0.908 169 L HN 0.177 nan 8.230 nan 0.000 0.438 170 V N 1.174 121.232 119.914 0.241 0.000 2.409 170 V HA 0.375 4.492 4.120 -0.004 0.000 0.291 170 V C -0.276 175.934 176.094 0.192 0.000 1.020 170 V CA -1.086 61.343 62.300 0.216 0.000 0.848 170 V CB 1.427 33.344 31.823 0.156 0.000 0.990 170 V HN -0.047 nan 8.190 nan 0.000 0.430 171 K N 2.653 123.166 120.400 0.189 0.000 2.143 171 K HA 0.496 4.814 4.320 -0.004 0.000 0.272 171 K C 0.428 177.175 176.600 0.245 0.000 1.001 171 K CA -0.215 56.189 56.287 0.194 0.000 0.915 171 K CB 1.804 34.372 32.500 0.113 0.000 1.047 171 K HN 0.834 nan 8.250 nan 0.000 0.458 172 S N 0.512 116.334 115.700 0.204 0.000 2.600 172 S HA 0.061 4.529 4.470 -0.004 0.000 0.265 172 S C 1.125 175.782 174.600 0.096 0.000 1.325 172 S CA -0.217 58.067 58.200 0.140 0.000 1.002 172 S CB 0.628 63.891 63.200 0.105 0.000 0.921 172 S HN 0.503 nan 8.310 nan 0.000 0.554 173 T N 2.118 116.616 114.554 -0.094 0.000 2.699 173 T HA -0.177 4.171 4.350 -0.004 0.000 0.268 173 T C 2.169 176.758 174.700 -0.185 0.000 1.036 173 T CA 2.080 63.964 62.100 -0.359 0.000 1.147 173 T CB -0.950 67.785 68.868 -0.222 0.000 0.862 173 T HN 0.935 nan 8.240 nan 0.000 0.446 174 S N 1.654 117.335 115.700 -0.032 0.000 2.419 174 S HA 0.177 4.645 4.470 -0.004 0.000 0.233 174 S C 1.203 175.850 174.600 0.078 0.000 1.016 174 S CA 0.384 58.596 58.200 0.020 0.000 0.974 174 S CB -0.458 62.763 63.200 0.035 0.000 0.786 174 S HN 0.571 nan 8.310 nan 0.000 0.492 175 A N 1.765 124.675 122.820 0.151 0.000 2.444 175 A HA 0.433 4.751 4.320 -0.004 0.000 0.273 175 A C 0.870 178.585 177.584 0.219 0.000 1.136 175 A CA -0.528 51.615 52.037 0.177 0.000 0.799 175 A CB 0.234 19.346 19.000 0.187 0.000 1.081 175 A HN 0.221 nan 8.150 nan 0.000 0.509 176 K N 1.587 122.055 120.400 0.114 0.000 2.372 176 K HA 0.164 4.482 4.320 -0.004 0.000 0.200 176 K C -0.567 176.047 176.600 0.024 0.000 1.022 176 K CA 0.542 56.881 56.287 0.086 0.000 1.125 176 K CB 0.069 32.607 32.500 0.062 0.000 0.855 176 K HN 0.975 nan 8.250 nan 0.000 0.524 177 D N -2.805 117.600 120.400 0.009 0.000 2.768 177 D HA 0.136 4.774 4.640 -0.004 0.000 0.327 177 D C 0.483 176.768 176.300 -0.025 0.000 1.302 177 D CA -0.779 53.206 54.000 -0.025 0.000 0.897 177 D CB 0.267 41.066 40.800 -0.001 0.000 1.420 177 D HN -0.195 nan 8.370 nan 0.000 0.494 178 L N 0.088 121.294 121.223 -0.028 0.000 2.492 178 L HA 0.371 4.709 4.340 -0.004 0.000 0.223 178 L C 1.596 178.567 176.870 0.167 0.000 1.132 178 L CA 0.831 55.677 54.840 0.010 0.000 0.850 178 L CB -1.055 40.975 42.059 -0.047 0.000 0.966 178 L HN 0.847 nan 8.230 nan 0.000 0.454 179 G N 0.827 109.699 108.800 0.119 0.000 2.509 179 G HA2 -0.379 3.579 3.960 -0.004 0.000 0.259 179 G HA3 -0.379 3.579 3.960 -0.004 0.000 0.259 179 G C -0.014 174.983 174.900 0.162 0.000 1.169 179 G CA 0.091 45.273 45.100 0.136 0.000 0.953 179 G HN 0.371 nan 8.290 nan 0.000 0.563 180 N N 0.938 119.757 118.700 0.199 0.000 2.406 180 N HA 0.315 5.053 4.740 -0.004 0.000 0.265 180 N C 1.244 176.863 175.510 0.181 0.000 1.203 180 N CA 0.764 53.914 53.050 0.167 0.000 0.945 180 N CB 1.064 39.648 38.487 0.161 0.000 1.165 180 N HN 1.498 nan 8.380 nan 0.000 0.485 181 V N 1.714 121.703 119.914 0.125 0.000 3.542 181 V HA 0.405 4.523 4.120 -0.004 0.000 0.296 181 V C 1.625 177.728 176.094 0.015 0.000 1.364 181 V CA 0.523 62.883 62.300 0.100 0.000 1.118 181 V CB -0.523 31.377 31.823 0.128 0.000 0.972 181 V HN 0.520 nan 8.190 nan 0.000 0.430 182 A N 0.760 123.588 122.820 0.013 0.000 1.978 182 A HA -0.163 4.155 4.320 -0.004 0.000 0.220 182 A C 1.650 179.204 177.584 -0.050 0.000 1.170 182 A CA 2.179 54.208 52.037 -0.013 0.000 0.636 182 A CB -0.403 18.601 19.000 0.007 0.000 0.810 182 A HN 0.589 nan 8.150 nan 0.000 0.448 183 D N -0.957 119.418 120.400 -0.043 0.000 2.424 183 D HA 0.461 5.098 4.640 -0.004 0.000 0.220 183 D C 0.332 176.514 176.300 -0.197 0.000 1.150 183 D CA 0.593 54.549 54.000 -0.073 0.000 0.831 183 D CB 0.360 41.213 40.800 0.088 0.000 0.981 183 D HN 0.426 nan 8.370 nan 0.000 0.500 184 A N 0.068 122.751 122.820 -0.228 0.000 2.269 184 A HA 0.602 4.920 4.320 -0.004 0.000 0.327 184 A C -1.101 176.286 177.584 -0.328 0.000 1.112 184 A CA -0.452 51.474 52.037 -0.184 0.000 0.865 184 A CB 0.759 19.762 19.000 0.005 0.000 1.227 184 A HN 0.071 nan 8.150 nan 0.000 0.498 185 Y N 0.961 121.257 120.300 -0.006 0.000 2.749 185 Y HA 0.322 4.870 4.550 -0.004 0.000 0.343 185 Y C 1.157 177.161 175.900 0.173 0.000 1.015 185 Y CA -0.547 57.581 58.100 0.046 0.000 1.270 185 Y CB 1.322 39.773 38.460 -0.015 0.000 1.097 185 Y HN 0.466 nan 8.280 nan 0.000 0.571 186 V N -1.679 118.389 119.914 0.256 0.000 3.041 186 V HA -0.101 4.017 4.120 -0.004 0.000 0.260 186 V C 1.580 177.791 176.094 0.196 0.000 1.105 186 V CA 1.627 64.099 62.300 0.286 0.000 1.125 186 V CB -0.058 31.864 31.823 0.164 0.000 0.730 186 V HN 0.538 nan 8.190 nan 0.000 0.479 187 N N 1.816 120.612 118.700 0.161 0.000 2.083 187 N HA -0.110 4.628 4.740 -0.004 0.000 0.190 187 N C 1.850 177.446 175.510 0.142 0.000 1.047 187 N CA 2.096 55.217 53.050 0.118 0.000 0.845 187 N CB -0.369 38.175 38.487 0.094 0.000 1.025 187 N HN 0.666 nan 8.380 nan 0.000 0.428 188 E N -0.865 119.434 120.200 0.166 0.000 2.333 188 E HA -0.198 4.150 4.350 -0.004 0.000 0.198 188 E C 1.346 178.046 176.600 0.166 0.000 1.007 188 E CA 0.238 56.710 56.400 0.120 0.000 0.845 188 E CB -0.146 29.590 29.700 0.061 0.000 0.766 188 E HN 0.501 nan 8.360 nan 0.000 0.507 189 W N 1.851 123.163 121.300 0.020 0.000 2.363 189 W HA -0.109 4.549 4.660 -0.003 0.000 0.296 189 W C 2.053 178.564 176.519 -0.014 0.000 1.212 189 W CA 1.340 58.687 57.345 0.004 0.000 1.260 189 W CB -0.413 29.065 29.460 0.030 0.000 1.131 189 W HN -0.039 nan 8.180 nan 0.000 0.530 190 S N -0.233 115.593 115.700 0.211 0.000 2.368 190 S HA -0.173 4.295 4.470 -0.004 0.000 0.225 190 S C 1.766 176.412 174.600 0.077 0.000 1.030 190 S CA 2.117 60.368 58.200 0.085 0.000 0.999 190 S CB -0.699 62.514 63.200 0.023 0.000 0.844 190 S HN 0.216 nan 8.310 nan 0.000 0.459 191 T N 2.107 116.699 114.554 0.063 0.000 2.788 191 T HA -0.056 4.292 4.350 -0.004 0.000 0.268 191 T C 2.139 176.843 174.700 0.007 0.000 1.044 191 T CA 1.422 63.537 62.100 0.024 0.000 1.139 191 T CB -0.367 68.505 68.868 0.007 0.000 0.867 191 T HN 0.333 nan 8.240 nan 0.000 0.454 192 S N 1.216 116.921 115.700 0.009 0.000 2.356 192 S HA -0.010 4.458 4.470 -0.004 0.000 0.223 192 S C 2.041 176.650 174.600 0.015 0.000 1.032 192 S CA 0.953 59.119 58.200 -0.057 0.000 1.005 192 S CB -0.410 62.714 63.200 -0.126 0.000 0.867 192 S HN 0.427 nan 8.310 nan 0.000 0.449 193 I N 1.614 122.252 120.570 0.112 0.000 2.226 193 I HA -0.147 4.021 4.170 -0.004 0.000 0.245 193 I C 2.551 178.713 176.117 0.074 0.000 1.100 193 I CA 1.022 62.394 61.300 0.120 0.000 1.374 193 I CB -0.331 37.758 38.000 0.147 0.000 1.057 193 I HN 0.182 nan 8.210 nan 0.000 0.413 194 E N 0.894 121.124 120.200 0.049 0.000 2.118 194 E HA -0.200 4.148 4.350 -0.004 0.000 0.195 194 E C 1.859 178.471 176.600 0.020 0.000 0.992 194 E CA 1.071 57.486 56.400 0.026 0.000 0.804 194 E CB -0.477 29.231 29.700 0.014 0.000 0.741 194 E HN 0.509 nan 8.360 nan 0.000 0.458 195 N N 0.514 119.231 118.700 0.027 0.000 2.104 195 N HA -0.123 4.615 4.740 -0.004 0.000 0.190 195 N C 2.032 177.614 175.510 0.121 0.000 1.024 195 N CA 0.850 53.937 53.050 0.061 0.000 0.853 195 N CB -0.432 38.084 38.487 0.049 0.000 1.008 195 N HN 0.024 nan 8.380 nan 0.000 0.424 196 V N 1.488 121.492 119.914 0.149 0.000 2.307 196 V HA -0.148 3.970 4.120 -0.004 0.000 0.245 196 V C 2.372 178.484 176.094 0.031 0.000 1.045 196 V CA 1.128 63.536 62.300 0.180 0.000 1.024 196 V CB -0.543 31.415 31.823 0.225 0.000 0.651 196 V HN 0.210 nan 8.190 nan 0.000 0.449 197 L N -0.490 120.753 121.223 0.033 0.000 2.083 197 L HA -0.196 4.142 4.340 -0.004 0.000 0.209 197 L C 2.546 179.377 176.870 -0.064 0.000 1.083 197 L CA 1.666 56.508 54.840 0.005 0.000 0.752 197 L CB -0.554 41.517 42.059 0.020 0.000 0.899 197 L HN 0.295 nan 8.230 nan 0.000 0.433 198 K N -0.511 119.834 120.400 -0.092 0.000 2.103 198 K HA -0.144 4.174 4.320 -0.004 0.000 0.204 198 K C 2.259 178.700 176.600 -0.264 0.000 1.052 198 K CA 0.866 57.072 56.287 -0.135 0.000 0.945 198 K CB -0.078 32.362 32.500 -0.099 0.000 0.722 198 K HN 0.164 nan 8.250 nan 0.000 0.443 199 R N 0.112 120.344 120.500 -0.447 0.000 2.090 199 R HA -0.055 4.283 4.340 -0.004 0.000 0.228 199 R C -0.070 175.668 176.300 -0.936 0.000 1.110 199 R CA 1.074 56.662 56.100 -0.853 0.000 0.973 199 R CB 0.298 29.726 30.300 -1.454 0.000 0.869 199 R HN 0.072 nan 8.270 nan 0.000 0.440 200 Y N 0.113 120.168 120.300 -0.408 0.000 2.805 200 Y HA 0.376 4.924 4.550 -0.003 0.000 0.339 200 Y C 0.346 176.100 175.900 -0.243 0.000 1.012 200 Y CA -0.988 56.792 58.100 -0.533 0.000 1.262 200 Y CB 1.243 39.140 38.460 -0.938 0.000 1.100 200 Y HN -0.180 nan 8.280 nan 0.000 0.559 201 R N 1.040 121.517 120.500 -0.039 0.000 2.240 201 R HA 0.028 4.366 4.340 -0.004 0.000 0.203 201 R C -0.076 176.261 176.300 0.062 0.000 1.011 201 R CA 0.274 56.375 56.100 0.002 0.000 1.007 201 R CB 0.199 30.487 30.300 -0.020 0.000 0.911 201 R HN 0.575 nan 8.270 nan 0.000 0.468 202 N N 0.670 119.443 118.700 0.122 0.000 2.617 202 N HA 0.236 4.974 4.740 -0.004 0.000 0.263 202 N C -1.287 174.388 175.510 0.275 0.000 1.074 202 N CA -0.195 52.952 53.050 0.160 0.000 0.841 202 N CB 0.774 39.348 38.487 0.145 0.000 1.221 202 N HN -0.107 nan 8.380 nan 0.000 0.529 203 I N 2.737 123.447 120.570 0.233 0.000 2.362 203 I HA 0.214 4.382 4.170 -0.004 0.000 0.289 203 I C 0.807 177.025 176.117 0.168 0.000 0.994 203 I CA -0.843 60.634 61.300 0.295 0.000 1.158 203 I CB 1.679 39.836 38.000 0.262 0.000 1.315 203 I HN 0.491 nan 8.210 nan 0.000 0.451 204 N N 4.229 123.003 118.700 0.123 0.000 2.207 204 N HA 0.097 4.835 4.740 -0.004 0.000 0.182 204 N C 0.278 175.812 175.510 0.039 0.000 1.020 204 N CA 0.626 53.710 53.050 0.057 0.000 0.858 204 N CB 0.301 38.801 38.487 0.022 0.000 0.991 204 N HN 0.683 nan 8.380 nan 0.000 0.427 205 A N 0.079 122.920 122.820 0.035 0.000 2.515 205 A HA 0.647 4.964 4.320 -0.004 0.000 0.298 205 A C -1.179 176.436 177.584 0.051 0.000 1.059 205 A CA -0.501 51.549 52.037 0.022 0.000 0.698 205 A CB 1.796 20.784 19.000 -0.020 0.000 1.289 205 A HN -0.124 nan 8.150 nan 0.000 0.404 206 V N 2.001 121.947 119.914 0.053 0.000 2.444 206 V HA 0.425 4.542 4.120 -0.004 0.000 0.294 206 V C -0.477 175.642 176.094 0.041 0.000 1.022 206 V CA -0.563 61.779 62.300 0.070 0.000 0.850 206 V CB 1.649 33.526 31.823 0.091 0.000 0.992 206 V HN 0.669 nan 8.190 nan 0.000 0.426 207 V N 8.237 128.168 119.914 0.029 0.000 2.348 207 V HA 0.345 4.463 4.120 -0.004 0.000 0.270 207 V C -1.865 174.236 176.094 0.011 0.000 1.037 207 V CA -1.547 60.755 62.300 0.002 0.000 0.872 207 V CB 1.437 33.243 31.823 -0.027 0.000 1.002 207 V HN 0.719 nan 8.190 nan 0.000 0.464 208 P HA 0.171 nan 4.420 nan 0.000 0.274 208 P C 1.066 178.347 177.300 -0.033 0.000 1.256 208 P CA -0.076 63.044 63.100 0.034 0.000 0.795 208 P CB 1.205 32.950 31.700 0.075 0.000 1.038 209 G N -0.035 108.732 108.800 -0.056 0.000 2.442 209 G HA2 -0.110 3.848 3.960 -0.004 0.000 0.219 209 G HA3 -0.110 3.848 3.960 -0.004 0.000 0.219 209 G C 0.448 175.053 174.900 -0.492 0.000 1.141 209 G CA 0.788 45.729 45.100 -0.264 0.000 0.763 209 G HN 0.638 nan 8.290 nan 0.000 0.554 210 H N -1.013 118.076 119.070 0.030 0.000 2.806 210 H HA 0.513 5.067 4.556 -0.002 0.000 0.367 210 H C 0.542 175.907 175.328 0.062 0.000 1.136 210 H CA -0.175 55.910 56.048 0.061 0.000 1.178 210 H CB 1.662 31.482 29.762 0.097 0.000 1.718 210 H HN 0.547 nan 8.280 nan 0.000 0.540 211 G N 1.944 110.841 108.800 0.163 0.000 2.549 211 G HA2 -0.177 3.781 3.960 -0.004 0.000 0.404 211 G HA3 -0.177 3.781 3.960 -0.004 0.000 0.404 211 G C -0.764 174.175 174.900 0.066 0.000 1.292 211 G CA -0.925 44.241 45.100 0.111 0.000 0.935 211 G HN 0.499 nan 8.290 nan 0.000 0.512 212 E N -0.554 119.675 120.200 0.048 0.000 2.383 212 E HA 0.389 4.737 4.350 -0.004 0.000 0.264 212 E C 0.993 177.605 176.600 0.021 0.000 1.050 212 E CA -0.409 56.008 56.400 0.028 0.000 0.896 212 E CB 1.342 31.053 29.700 0.017 0.000 0.982 212 E HN 0.617 nan 8.360 nan 0.000 0.424 213 V N 2.270 122.189 119.914 0.009 0.000 2.694 213 V HA 0.224 4.342 4.120 -0.004 0.000 0.306 213 V C 1.046 177.144 176.094 0.006 0.000 1.054 213 V CA 1.093 63.395 62.300 0.004 0.000 1.161 213 V CB 0.704 32.519 31.823 -0.013 0.000 0.916 213 V HN 0.823 nan 8.190 nan 0.000 0.490 214 G N 3.434 112.244 108.800 0.015 0.000 3.259 214 G HA2 0.714 4.671 3.960 -0.004 0.000 0.178 214 G HA3 0.714 4.671 3.960 -0.004 0.000 0.178 214 G C -1.016 173.901 174.900 0.028 0.000 1.129 214 G CA 0.189 45.299 45.100 0.017 0.000 0.816 214 G HN 0.738 nan 8.290 nan 0.000 0.634 215 D N -1.856 118.568 120.400 0.039 0.000 2.989 215 D HA 0.202 4.840 4.640 -0.004 0.000 0.284 215 D C 1.260 177.602 176.300 0.069 0.000 1.212 215 D CA -0.448 53.585 54.000 0.054 0.000 1.055 215 D CB 0.596 41.422 40.800 0.044 0.000 1.351 215 D HN 0.486 nan 8.370 nan 0.000 0.611 216 K N -0.160 120.286 120.400 0.076 0.000 2.218 216 K HA -0.114 4.204 4.320 -0.004 0.000 0.205 216 K C 1.756 178.398 176.600 0.071 0.000 1.046 216 K CA 1.789 58.124 56.287 0.081 0.000 0.933 216 K CB -0.994 31.552 32.500 0.077 0.000 0.728 216 K HN 0.462 nan 8.250 nan 0.000 0.454 217 G N 1.753 110.588 108.800 0.058 0.000 2.475 217 G HA2 -0.233 3.725 3.960 -0.004 0.000 0.220 217 G HA3 -0.233 3.725 3.960 -0.004 0.000 0.220 217 G C 1.463 176.411 174.900 0.080 0.000 1.125 217 G CA 0.882 46.014 45.100 0.054 0.000 0.755 217 G HN 0.269 nan 8.290 nan 0.000 0.565 218 L N -0.316 120.959 121.223 0.086 0.000 2.141 218 L HA 0.028 4.366 4.340 -0.004 0.000 0.209 218 L C 2.840 179.797 176.870 0.144 0.000 1.094 218 L CA 0.397 55.314 54.840 0.128 0.000 0.763 218 L CB -0.365 41.761 42.059 0.111 0.000 0.908 218 L HN 0.224 nan 8.230 nan 0.000 0.437 219 L N -0.533 120.758 121.223 0.112 0.000 2.056 219 L HA -0.205 4.132 4.340 -0.004 0.000 0.207 219 L C 2.507 179.418 176.870 0.069 0.000 1.078 219 L CA 1.071 55.969 54.840 0.097 0.000 0.749 219 L CB -0.486 41.631 42.059 0.098 0.000 0.901 219 L HN 0.241 nan 8.230 nan 0.000 0.433 220 L N -0.888 120.378 121.223 0.072 0.000 2.046 220 L HA -0.253 4.085 4.340 -0.004 0.000 0.208 220 L C 2.733 179.643 176.870 0.068 0.000 1.077 220 L CA 1.311 56.184 54.840 0.055 0.000 0.747 220 L CB -0.861 41.230 42.059 0.054 0.000 0.896 220 L HN 0.333 nan 8.230 nan 0.000 0.432 221 H N 0.340 119.406 119.070 -0.007 0.000 2.319 221 H HA -0.158 4.395 4.556 -0.004 0.000 0.299 221 H C 2.173 177.470 175.328 -0.053 0.000 1.092 221 H CA 2.223 58.258 56.048 -0.021 0.000 1.302 221 H CB -0.228 29.531 29.762 -0.005 0.000 1.373 221 H HN 0.131 nan 8.280 nan 0.000 0.497 222 T N 1.221 115.694 114.554 -0.135 0.000 2.684 222 T HA -0.137 4.211 4.350 -0.004 0.000 0.267 222 T C 2.348 176.868 174.700 -0.301 0.000 1.036 222 T CA 1.466 63.404 62.100 -0.269 0.000 1.148 222 T CB -0.439 68.362 68.868 -0.111 0.000 0.863 222 T HN 0.239 nan 8.240 nan 0.000 0.436 223 L N 0.821 121.945 121.223 -0.164 0.000 2.043 223 L HA -0.190 4.148 4.340 -0.004 0.000 0.212 223 L C 2.564 179.340 176.870 -0.156 0.000 1.075 223 L CA 1.667 56.422 54.840 -0.142 0.000 0.752 223 L CB -0.567 41.456 42.059 -0.060 0.000 0.891 223 L HN 0.260 nan 8.230 nan 0.000 0.432 224 D N -0.056 120.260 120.400 -0.139 0.000 2.149 224 D HA -0.141 4.497 4.640 -0.004 0.000 0.201 224 D C 2.295 178.490 176.300 -0.175 0.000 0.972 224 D CA 0.802 54.731 54.000 -0.118 0.000 0.835 224 D CB 0.032 40.800 40.800 -0.055 0.000 0.966 224 D HN 0.188 nan 8.370 nan 0.000 0.476 225 L N -0.091 120.958 121.223 -0.289 0.000 2.265 225 L HA -0.103 4.234 4.340 -0.004 0.000 0.215 225 L C 2.002 178.705 176.870 -0.278 0.000 1.117 225 L CA 0.508 55.165 54.840 -0.305 0.000 0.782 225 L CB -0.204 41.601 42.059 -0.424 0.000 0.914 225 L HN 0.186 nan 8.230 nan 0.000 0.441 226 L N -1.124 119.917 121.223 -0.303 0.000 2.554 226 L HA 0.002 4.340 4.340 -0.004 0.000 0.226 226 L C 1.293 178.076 176.870 -0.145 0.000 1.137 226 L CA 0.199 54.880 54.840 -0.266 0.000 0.863 226 L CB -0.238 41.632 42.059 -0.316 0.000 0.985 226 L HN 0.095 nan 8.230 nan 0.000 0.451 227 K N 0.000 120.328 120.400 -0.119 0.000 2.780 227 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 227 K CA 0.000 56.243 56.287 -0.073 0.000 0.838 227 K CB 0.000 32.464 32.500 -0.060 0.000 1.064 227 K HN 0.000 nan 8.250 nan 0.000 0.543