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 3mk7_1_L DATA FIRST_RESID 6 DATA SEQUENCE KLEKNVGLLT LFMILAVSIG GLTQIVPLFF QDSVNEPVEG MKPYTALQLE DATA SEQUENCE GRDLYIREGC VGCHSQMIRP FRAETERYGH YSVAGESVYD HPFLWGSKRT DATA SEQUENCE GPDLARVGGR YSDDWHRAHL YNPRNVVPES KMPSYPWLVE NTLDGKDTAK DATA SEQUENCE KMSALRMLGV PYTEEDIAGA RDSVNGKTEM DAMVAYLQVL GTALTNK 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 0.000 176.587 176.600 -0.021 0.000 0.988 6 K CA 0.000 56.274 56.287 -0.021 0.000 0.838 6 K CB 0.000 32.493 32.500 -0.011 0.000 1.064 7 L N 0.696 121.915 121.223 -0.006 0.000 4.436 7 L HA -0.295 4.045 4.340 -0.000 0.000 0.436 7 L C 0.321 177.200 176.870 0.014 0.000 1.128 7 L CA 2.454 57.300 54.840 0.011 0.000 0.973 7 L CB -2.786 39.275 42.059 0.003 0.000 1.899 7 L HN 0.514 nan 8.230 nan 0.000 1.002 8 E N 0.633 120.837 120.200 0.006 0.000 2.498 8 E HA 0.117 4.467 4.350 -0.000 0.000 0.203 8 E C 1.413 178.019 176.600 0.010 0.000 1.013 8 E CA 0.244 56.649 56.400 0.007 0.000 0.927 8 E CB 0.022 29.722 29.700 -0.000 0.000 1.012 8 E HN 0.828 nan 8.360 nan 0.000 0.482 9 K N 0.065 120.473 120.400 0.012 0.000 2.373 9 K HA 0.224 4.544 4.320 -0.000 0.000 0.200 9 K C 0.046 176.656 176.600 0.018 0.000 1.054 9 K CA -0.416 55.878 56.287 0.013 0.000 1.065 9 K CB 0.234 32.740 32.500 0.010 0.000 0.886 9 K HN -0.124 nan 8.250 nan 0.000 0.546 10 N N 2.014 120.728 118.700 0.024 0.000 2.485 10 N HA 0.071 4.811 4.740 -0.000 0.000 0.243 10 N C 0.784 176.315 175.510 0.036 0.000 0.987 10 N CA -0.175 52.894 53.050 0.032 0.000 0.940 10 N CB 2.126 40.639 38.487 0.044 0.000 1.122 10 N HN -0.109 nan 8.380 nan 0.000 0.509 11 V N 1.515 121.446 119.914 0.029 0.000 2.379 11 V HA -0.065 4.055 4.120 -0.000 0.000 0.245 11 V C 2.252 178.366 176.094 0.032 0.000 1.044 11 V CA 1.974 64.290 62.300 0.028 0.000 1.036 11 V CB -0.629 31.206 31.823 0.020 0.000 0.664 11 V HN 0.696 nan 8.190 nan 0.000 0.453 12 G N -0.700 108.118 108.800 0.031 0.000 2.426 12 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.214 12 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.214 12 G C 1.614 176.539 174.900 0.042 0.000 1.156 12 G CA 0.461 45.578 45.100 0.028 0.000 0.802 12 G HN 0.402 nan 8.290 nan 0.000 0.534 13 L N -0.219 121.041 121.223 0.062 0.000 2.046 13 L HA -0.008 4.332 4.340 -0.000 0.000 0.208 13 L C 2.701 179.673 176.870 0.170 0.000 1.077 13 L CA 0.917 55.824 54.840 0.112 0.000 0.747 13 L CB -0.146 41.986 42.059 0.123 0.000 0.896 13 L HN 0.272 nan 8.230 nan 0.000 0.432 14 L N -0.680 120.616 121.223 0.120 0.000 2.017 14 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 14 L C 2.406 179.342 176.870 0.110 0.000 1.073 14 L CA 2.345 57.254 54.840 0.115 0.000 0.745 14 L CB -0.722 41.376 42.059 0.065 0.000 0.894 14 L HN 0.206 nan 8.230 nan 0.000 0.432 15 T N 0.133 114.730 114.554 0.071 0.000 2.684 15 T HA -0.245 4.105 4.350 -0.000 0.000 0.267 15 T C 1.922 176.649 174.700 0.045 0.000 1.036 15 T CA 1.831 63.961 62.100 0.050 0.000 1.148 15 T CB -0.469 68.417 68.868 0.030 0.000 0.863 15 T HN 0.322 nan 8.240 nan 0.000 0.436 16 L N -0.401 120.839 121.223 0.029 0.000 1.994 16 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 16 L C 2.293 179.136 176.870 -0.044 0.000 1.071 16 L CA 1.848 56.666 54.840 -0.037 0.000 0.745 16 L CB -0.433 41.565 42.059 -0.101 0.000 0.892 16 L HN 0.216 nan 8.230 nan 0.000 0.431 17 F N -0.231 119.723 119.950 0.007 0.000 2.365 17 F HA -0.200 4.327 4.527 -0.000 0.000 0.300 17 F C 2.489 178.293 175.800 0.008 0.000 1.090 17 F CA 1.172 59.176 58.000 0.007 0.000 1.408 17 F CB -0.244 38.760 39.000 0.006 0.000 1.060 17 F HN 0.086 nan 8.300 nan 0.000 0.534 18 M N -0.657 119.052 119.600 0.182 0.000 2.064 18 M HA -0.192 4.288 4.480 -0.000 0.000 0.260 18 M C 2.215 178.559 176.300 0.073 0.000 1.073 18 M CA 1.776 57.141 55.300 0.109 0.000 1.124 18 M CB -0.609 32.037 32.600 0.076 0.000 1.326 18 M HN 0.032 nan 8.290 nan 0.000 0.410 19 I N 0.054 120.652 120.570 0.046 0.000 2.423 19 I HA -0.283 3.887 4.170 -0.000 0.000 0.254 19 I C 2.286 178.414 176.117 0.018 0.000 1.151 19 I CA 0.648 61.962 61.300 0.024 0.000 1.421 19 I CB -0.437 37.567 38.000 0.007 0.000 1.079 19 I HN 0.263 nan 8.210 nan 0.000 0.431 20 L N 1.129 122.361 121.223 0.015 0.000 2.007 20 L HA -0.021 4.319 4.340 -0.000 0.000 0.205 20 L C 2.649 179.555 176.870 0.061 0.000 1.073 20 L CA 2.130 56.974 54.840 0.008 0.000 0.744 20 L CB -1.115 40.904 42.059 -0.067 0.000 0.898 20 L HN 0.187 nan 8.230 nan 0.000 0.435 21 A N -1.480 121.407 122.820 0.112 0.000 1.940 21 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 21 A C 2.368 179.991 177.584 0.065 0.000 1.176 21 A CA 1.972 54.073 52.037 0.106 0.000 0.631 21 A CB -1.024 18.046 19.000 0.118 0.000 0.814 21 A HN 0.299 nan 8.150 nan 0.000 0.446 22 V N -0.689 119.258 119.914 0.055 0.000 3.129 22 V HA -0.070 4.050 4.120 -0.000 0.000 0.259 22 V C 2.432 178.546 176.094 0.035 0.000 1.116 22 V CA 1.930 64.254 62.300 0.041 0.000 1.127 22 V CB -0.046 31.799 31.823 0.038 0.000 0.742 22 V HN 0.559 nan 8.190 nan 0.000 0.474 23 S N -0.168 115.553 115.700 0.035 0.000 2.425 23 S HA -0.019 4.451 4.470 -0.000 0.000 0.225 23 S C 1.771 176.390 174.600 0.032 0.000 1.024 23 S CA 0.823 59.042 58.200 0.031 0.000 0.951 23 S CB -0.084 63.132 63.200 0.026 0.000 0.796 23 S HN 0.447 nan 8.310 nan 0.000 0.498 24 I N 2.342 122.932 120.570 0.033 0.000 2.113 24 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 24 I C 2.550 178.683 176.117 0.027 0.000 1.064 24 I CA 1.689 63.008 61.300 0.031 0.000 1.320 24 I CB -1.034 36.987 38.000 0.035 0.000 1.028 24 I HN 0.363 nan 8.210 nan 0.000 0.406 25 G N -0.517 108.297 108.800 0.024 0.000 2.440 25 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.218 25 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.218 25 G C 1.790 176.697 174.900 0.012 0.000 1.154 25 G CA 0.852 45.962 45.100 0.016 0.000 0.767 25 G HN 0.552 nan 8.290 nan 0.000 0.552 26 G N 0.832 109.643 108.800 0.018 0.000 2.421 26 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.216 26 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.216 26 G C 1.633 176.551 174.900 0.030 0.000 1.171 26 G CA 0.764 45.875 45.100 0.019 0.000 0.775 26 G HN 0.284 nan 8.290 nan 0.000 0.543 27 L N 0.752 122.000 121.223 0.042 0.000 2.131 27 L HA 0.012 4.352 4.340 -0.000 0.000 0.210 27 L C 2.833 179.733 176.870 0.050 0.000 1.092 27 L CA 1.853 56.729 54.840 0.059 0.000 0.759 27 L CB -1.313 40.778 42.059 0.053 0.000 0.903 27 L HN 0.284 nan 8.230 nan 0.000 0.435 28 T N -2.286 112.285 114.554 0.029 0.000 3.067 28 T HA -0.035 4.315 4.350 -0.000 0.000 0.257 28 T C 1.775 176.478 174.700 0.005 0.000 1.105 28 T CA 0.775 62.887 62.100 0.020 0.000 1.104 28 T CB 0.466 69.344 68.868 0.016 0.000 0.925 28 T HN 0.341 nan 8.240 nan 0.000 0.498 29 Q N -0.668 119.126 119.800 -0.011 0.000 2.462 29 Q HA 0.353 4.694 4.340 -0.000 0.000 0.224 29 Q C 2.002 177.946 176.000 -0.092 0.000 0.911 29 Q CA 0.331 56.110 55.803 -0.041 0.000 0.925 29 Q CB 0.363 29.077 28.738 -0.041 0.000 1.063 29 Q HN 0.443 nan 8.270 nan 0.000 0.572 30 I N -0.156 120.349 120.570 -0.108 0.000 2.235 30 I HA -0.186 3.984 4.170 -0.000 0.000 0.241 30 I C 2.068 177.980 176.117 -0.341 0.000 1.085 30 I CA 0.608 61.757 61.300 -0.252 0.000 1.378 30 I CB -0.115 37.772 38.000 -0.188 0.000 1.076 30 I HN -0.007 nan 8.210 nan 0.000 0.415 31 V N 1.650 121.548 119.914 -0.028 0.000 2.282 31 V HA -0.192 3.928 4.120 -0.000 0.000 0.249 31 V C -0.455 175.835 176.094 0.326 0.000 1.057 31 V CA 2.185 64.649 62.300 0.273 0.000 1.032 31 V CB -2.090 29.927 31.823 0.324 0.000 0.645 31 V HN 0.344 nan 8.190 nan 0.000 0.447 32 P HA -0.047 nan 4.420 nan 0.000 0.226 32 P C 1.727 179.117 177.300 0.150 0.000 1.153 32 P CA 1.051 64.282 63.100 0.217 0.000 0.777 32 P CB -0.045 31.709 31.700 0.090 0.000 0.794 33 L N -2.707 118.480 121.223 -0.059 0.000 2.313 33 L HA -0.051 4.289 4.340 -0.000 0.000 0.214 33 L C 1.929 178.693 176.870 -0.176 0.000 1.119 33 L CA 0.799 55.548 54.840 -0.153 0.000 0.809 33 L CB -0.717 41.173 42.059 -0.281 0.000 0.933 33 L HN -0.082 nan 8.230 nan 0.000 0.449 34 F N -0.441 119.433 119.950 -0.125 0.000 2.216 34 F HA -0.184 4.343 4.527 -0.000 0.000 0.300 34 F C 1.763 177.260 175.800 -0.504 0.000 1.085 34 F CA 1.448 59.200 58.000 -0.414 0.000 1.326 34 F CB -0.526 38.032 39.000 -0.737 0.000 1.027 34 F HN -0.006 nan 8.300 nan 0.000 0.497 35 F N -1.144 118.905 119.950 0.165 0.000 2.704 35 F HA 0.187 4.714 4.527 -0.000 0.000 0.304 35 F C 1.075 176.906 175.800 0.052 0.000 1.094 35 F CA -0.487 57.573 58.000 0.101 0.000 1.275 35 F CB -0.562 38.491 39.000 0.090 0.000 1.073 35 F HN -0.225 nan 8.300 nan 0.000 0.586 36 Q N 1.406 121.303 119.800 0.162 0.000 2.332 36 Q HA -0.010 4.330 4.340 -0.000 0.000 0.263 36 Q C 0.777 176.812 176.000 0.059 0.000 0.979 36 Q CA 0.045 55.902 55.803 0.090 0.000 0.885 36 Q CB 0.807 29.572 28.738 0.044 0.000 1.218 36 Q HN 0.118 nan 8.270 nan 0.000 0.405 37 D N 1.265 121.696 120.400 0.052 0.000 2.103 37 D HA -0.143 4.497 4.640 -0.000 0.000 0.199 37 D C 1.788 178.096 176.300 0.014 0.000 0.978 37 D CA 1.699 55.719 54.000 0.034 0.000 0.829 37 D CB -0.126 40.694 40.800 0.033 0.000 0.981 37 D HN 0.713 nan 8.370 nan 0.000 0.464 38 S N 0.514 116.221 115.700 0.013 0.000 2.420 38 S HA -0.165 4.305 4.470 -0.000 0.000 0.237 38 S C 1.948 176.547 174.600 -0.002 0.000 1.023 38 S CA 1.494 59.696 58.200 0.005 0.000 0.991 38 S CB -0.628 62.578 63.200 0.011 0.000 0.792 38 S HN 0.188 nan 8.310 nan 0.000 0.488 39 V N -1.654 118.259 119.914 -0.002 0.000 3.514 39 V HA 0.439 4.559 4.120 -0.000 0.000 0.301 39 V C 0.850 176.927 176.094 -0.027 0.000 1.346 39 V CA 0.151 62.447 62.300 -0.006 0.000 1.156 39 V CB -0.856 30.962 31.823 -0.008 0.000 1.029 39 V HN 0.465 nan 8.190 nan 0.000 0.428 40 N N -0.303 118.380 118.700 -0.029 0.000 2.211 40 N HA 0.129 4.869 4.740 -0.000 0.000 0.216 40 N C -0.130 175.343 175.510 -0.061 0.000 1.240 40 N CA -0.168 52.859 53.050 -0.038 0.000 0.895 40 N CB 0.753 39.234 38.487 -0.010 0.000 1.102 40 N HN 0.479 nan 8.380 nan 0.000 0.498 41 E N 3.113 123.280 120.200 -0.054 0.000 2.299 41 E HA 0.188 4.538 4.350 -0.000 0.000 0.272 41 E C -2.267 174.258 176.600 -0.125 0.000 1.043 41 E CA -1.422 54.938 56.400 -0.066 0.000 0.895 41 E CB 0.680 30.356 29.700 -0.040 0.000 1.011 41 E HN 0.149 nan 8.360 nan 0.000 0.432 42 P HA -0.002 nan 4.420 nan 0.000 0.272 42 P C -0.037 177.173 177.300 -0.150 0.000 1.223 42 P CA -0.322 62.621 63.100 -0.262 0.000 0.784 42 P CB 0.606 32.133 31.700 -0.288 0.000 0.923 43 V N 2.111 121.934 119.914 -0.151 0.000 2.715 43 V HA -0.008 4.112 4.120 -0.000 0.000 0.299 43 V C 1.763 177.805 176.094 -0.088 0.000 1.054 43 V CA 0.173 62.405 62.300 -0.113 0.000 1.077 43 V CB 0.465 32.212 31.823 -0.126 0.000 0.972 43 V HN 0.677 nan 8.190 nan 0.000 0.484 44 E N 4.808 124.963 120.200 -0.075 0.000 2.664 44 E HA -0.294 4.056 4.350 -0.000 0.000 0.227 44 E C 1.570 178.146 176.600 -0.041 0.000 0.865 44 E CA 2.784 59.151 56.400 -0.055 0.000 1.109 44 E CB -1.154 28.511 29.700 -0.057 0.000 1.171 44 E HN 0.909 nan 8.360 nan 0.000 0.511 45 G N -0.148 108.628 108.800 -0.041 0.000 2.920 45 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.208 45 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.208 45 G C 0.732 175.620 174.900 -0.020 0.000 1.159 45 G CA 0.338 45.422 45.100 -0.027 0.000 0.784 45 G HN 0.469 nan 8.290 nan 0.000 0.535 46 M N 0.934 120.517 119.600 -0.028 0.000 2.286 46 M HA 0.210 4.690 4.480 -0.000 0.000 0.365 46 M C -0.081 176.242 176.300 0.038 0.000 1.443 46 M CA 0.345 55.635 55.300 -0.017 0.000 0.951 46 M CB 0.607 33.176 32.600 -0.052 0.000 1.961 46 M HN -0.156 nan 8.290 nan 0.000 0.468 47 K N 5.374 125.778 120.400 0.007 0.000 2.132 47 K HA 0.652 4.972 4.320 -0.000 0.000 0.241 47 K C -2.490 174.061 176.600 -0.082 0.000 1.000 47 K CA -1.337 54.932 56.287 -0.029 0.000 0.911 47 K CB 0.817 33.291 32.500 -0.044 0.000 1.093 47 K HN 0.422 nan 8.250 nan 0.000 0.460 48 P HA 0.067 nan 4.420 nan 0.000 0.272 48 P C -0.868 176.331 177.300 -0.168 0.000 1.240 48 P CA -0.065 62.750 63.100 -0.474 0.000 0.791 48 P CB 0.216 31.290 31.700 -1.043 0.000 0.978 49 Y N -0.450 119.894 120.300 0.074 0.000 2.597 49 Y HA 0.078 4.628 4.550 -0.000 0.000 0.336 49 Y C 1.814 177.846 175.900 0.220 0.000 1.216 49 Y CA 0.006 58.204 58.100 0.164 0.000 1.463 49 Y CB -0.293 38.281 38.460 0.191 0.000 1.303 49 Y HN 0.308 nan 8.280 nan 0.000 0.576 50 T N -0.642 114.105 114.554 0.321 0.000 2.860 50 T HA 0.298 4.648 4.350 -0.000 0.000 0.299 50 T C 1.359 176.170 174.700 0.185 0.000 1.045 50 T CA -0.405 61.832 62.100 0.229 0.000 1.071 50 T CB 1.267 70.226 68.868 0.151 0.000 0.985 50 T HN 0.831 nan 8.240 nan 0.000 0.537 51 A N 1.615 124.499 122.820 0.107 0.000 1.929 51 A HA -0.144 4.176 4.320 -0.000 0.000 0.221 51 A C 2.179 179.784 177.584 0.035 0.000 1.211 51 A CA 2.181 54.236 52.037 0.030 0.000 0.657 51 A CB -1.172 17.829 19.000 0.002 0.000 0.827 51 A HN 0.873 nan 8.150 nan 0.000 0.462 52 L N -0.867 120.389 121.223 0.053 0.000 2.072 52 L HA -0.133 4.207 4.340 -0.000 0.000 0.205 52 L C 2.614 179.517 176.870 0.055 0.000 1.079 52 L CA 2.250 57.117 54.840 0.046 0.000 0.752 52 L CB -0.576 41.514 42.059 0.052 0.000 0.906 52 L HN 0.518 nan 8.230 nan 0.000 0.436 53 Q N -0.882 118.979 119.800 0.103 0.000 2.050 53 Q HA -0.228 4.112 4.340 -0.000 0.000 0.202 53 Q C 2.212 178.195 176.000 -0.028 0.000 0.980 53 Q CA 1.849 57.731 55.803 0.131 0.000 0.840 53 Q CB -0.442 28.463 28.738 0.278 0.000 0.898 53 Q HN 0.476 nan 8.270 nan 0.000 0.424 54 L N 0.925 122.155 121.223 0.011 0.000 2.042 54 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 54 L C 2.020 178.807 176.870 -0.139 0.000 1.076 54 L CA 1.916 56.709 54.840 -0.079 0.000 0.749 54 L CB -0.379 41.725 42.059 0.075 0.000 0.893 54 L HN 0.267 nan 8.230 nan 0.000 0.432 55 E N -0.014 120.141 120.200 -0.074 0.000 2.110 55 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 55 E C 2.012 178.554 176.600 -0.095 0.000 0.988 55 E CA 1.413 57.772 56.400 -0.068 0.000 0.804 55 E CB -0.485 29.198 29.700 -0.029 0.000 0.745 55 E HN 0.560 nan 8.360 nan 0.000 0.458 56 G N -0.037 108.703 108.800 -0.101 0.000 2.421 56 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.217 56 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.217 56 G C 1.679 176.388 174.900 -0.317 0.000 1.143 56 G CA 0.594 45.638 45.100 -0.093 0.000 0.784 56 G HN 0.205 nan 8.290 nan 0.000 0.541 57 R N 0.360 120.445 120.500 -0.692 0.000 2.092 57 R HA -0.072 4.268 4.340 -0.000 0.000 0.231 57 R C 1.753 177.749 176.300 -0.506 0.000 1.119 57 R CA 1.568 56.930 56.100 -1.229 0.000 0.970 57 R CB -0.165 29.346 30.300 -1.315 0.000 0.864 57 R HN 0.149 nan 8.270 nan 0.000 0.440 58 D N 0.487 120.711 120.400 -0.293 0.000 2.219 58 D HA -0.123 4.517 4.640 -0.000 0.000 0.205 58 D C 1.864 178.123 176.300 -0.069 0.000 0.970 58 D CA 0.807 54.725 54.000 -0.135 0.000 0.851 58 D CB 0.016 40.761 40.800 -0.091 0.000 0.943 58 D HN 0.295 nan 8.370 nan 0.000 0.488 59 L N -0.546 120.638 121.223 -0.066 0.000 2.044 59 L HA -0.159 4.181 4.340 -0.000 0.000 0.205 59 L C 2.359 179.244 176.870 0.024 0.000 1.075 59 L CA 0.849 55.689 54.840 0.000 0.000 0.747 59 L CB -0.494 41.574 42.059 0.015 0.000 0.903 59 L HN 0.032 nan 8.230 nan 0.000 0.435 60 Y N 0.594 120.811 120.300 -0.138 0.000 2.241 60 Y HA -0.295 4.255 4.550 0.000 0.000 0.286 60 Y C 2.352 178.208 175.900 -0.073 0.000 1.166 60 Y CA 1.519 59.562 58.100 -0.096 0.000 1.203 60 Y CB -0.041 38.368 38.460 -0.085 0.000 0.977 60 Y HN 0.062 nan 8.280 nan 0.000 0.529 61 I N 0.143 120.772 120.570 0.098 0.000 2.193 61 I HA -0.295 3.875 4.170 -0.000 0.000 0.240 61 I C 2.575 178.692 176.117 -0.000 0.000 1.084 61 I CA 1.757 63.082 61.300 0.042 0.000 1.365 61 I CB -0.310 37.697 38.000 0.013 0.000 1.064 61 I HN 0.205 nan 8.210 nan 0.000 0.410 62 R N 0.768 121.273 120.500 0.008 0.000 2.115 62 R HA -0.106 4.234 4.340 -0.000 0.000 0.230 62 R C 1.718 178.046 176.300 0.048 0.000 1.111 62 R CA 1.243 57.357 56.100 0.024 0.000 0.976 62 R CB -0.341 29.980 30.300 0.035 0.000 0.870 62 R HN 0.187 nan 8.270 nan 0.000 0.445 63 E N 0.216 120.441 120.200 0.043 0.000 2.371 63 E HA 0.058 4.408 4.350 -0.000 0.000 0.194 63 E C 0.995 177.629 176.600 0.058 0.000 1.012 63 E CA 0.963 57.429 56.400 0.110 0.000 0.860 63 E CB 0.325 30.048 29.700 0.038 0.000 0.811 63 E HN 0.657 nan 8.360 nan 0.000 0.502 64 G N 0.719 109.490 108.800 -0.049 0.000 2.132 64 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.228 64 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.228 64 G C 1.219 176.036 174.900 -0.138 0.000 1.000 64 G CA 0.285 45.351 45.100 -0.057 0.000 0.693 64 G HN 0.330 nan 8.290 nan 0.000 0.515 65 C N -0.681 118.405 119.300 -0.356 0.000 2.403 65 C HA -0.050 4.410 4.460 -0.000 0.000 0.277 65 C C 2.899 177.721 174.990 -0.280 0.000 1.248 65 C CA 1.483 60.210 59.018 -0.485 0.000 1.762 65 C CB -1.213 25.759 27.740 -1.280 0.000 2.014 65 C HN 0.935 nan 8.230 nan 0.000 0.486 66 V N 2.013 121.777 119.914 -0.249 0.000 2.453 66 V HA -0.125 3.995 4.120 -0.000 0.000 0.252 66 V C 2.216 178.323 176.094 0.020 0.000 1.068 66 V CA 2.555 64.871 62.300 0.026 0.000 1.070 66 V CB -1.017 30.843 31.823 0.062 0.000 0.664 66 V HN 0.546 nan 8.190 nan 0.000 0.461 67 G N -2.078 106.709 108.800 -0.021 0.000 2.559 67 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.216 67 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.216 67 G C 1.341 176.226 174.900 -0.026 0.000 1.126 67 G CA 1.122 46.215 45.100 -0.011 0.000 0.778 67 G HN 0.622 nan 8.290 nan 0.000 0.543 68 C N -0.916 118.344 119.300 -0.068 0.000 3.545 68 C HA 0.372 4.832 4.460 -0.000 0.000 0.368 68 C C 0.109 174.955 174.990 -0.240 0.000 1.400 68 C CA -0.634 58.277 59.018 -0.179 0.000 1.848 68 C CB -0.225 27.337 27.740 -0.296 0.000 2.576 68 C HN 0.353 nan 8.230 nan 0.000 0.683 69 H N 1.288 120.396 119.070 0.063 0.000 2.727 69 H HA 0.330 4.886 4.556 0.000 0.000 0.330 69 H C -0.156 175.246 175.328 0.123 0.000 0.986 69 H CA 0.106 56.215 56.048 0.103 0.000 1.251 69 H CB 1.747 31.598 29.762 0.149 0.000 1.493 69 H HN 0.311 nan 8.280 nan 0.000 0.515 70 S N 2.835 118.653 115.700 0.197 0.000 2.592 70 S HA 0.221 4.691 4.470 -0.000 0.000 0.271 70 S C 0.315 174.974 174.600 0.099 0.000 1.326 70 S CA -0.700 57.583 58.200 0.138 0.000 1.024 70 S CB 1.603 64.846 63.200 0.071 0.000 0.921 70 S HN 0.680 nan 8.310 nan 0.000 0.527 71 Q N 1.101 120.964 119.800 0.106 0.000 3.075 71 Q HA 0.473 4.813 4.340 -0.000 0.000 0.318 71 Q C -1.281 174.682 176.000 -0.061 0.000 0.907 71 Q CA -0.069 55.753 55.803 0.031 0.000 0.882 71 Q CB 0.950 29.745 28.738 0.096 0.000 1.386 71 Q HN 0.719 nan 8.270 nan 0.000 0.408 72 M N 1.413 120.929 119.600 -0.141 0.000 2.422 72 M HA 0.348 4.828 4.480 -0.000 0.000 0.200 72 M C -2.363 173.816 176.300 -0.202 0.000 0.964 72 M CA -0.042 55.093 55.300 -0.276 0.000 0.916 72 M CB 0.977 33.398 32.600 -0.298 0.000 2.643 72 M HN 0.222 nan 8.290 nan 0.000 0.429 73 I N 4.558 125.023 120.570 -0.176 0.000 2.325 73 I HA 0.410 4.580 4.170 -0.000 0.000 0.291 73 I C 0.367 176.420 176.117 -0.107 0.000 1.019 73 I CA -0.553 60.692 61.300 -0.092 0.000 1.302 73 I CB 0.869 38.867 38.000 -0.003 0.000 1.401 73 I HN 0.588 nan 8.210 nan 0.000 0.485 74 R N 6.968 127.367 120.500 -0.169 0.000 2.539 74 R HA 0.248 4.588 4.340 -0.000 0.000 0.275 74 R C -2.153 173.839 176.300 -0.515 0.000 1.077 74 R CA -1.513 54.336 56.100 -0.417 0.000 1.097 74 R CB 0.172 30.121 30.300 -0.584 0.000 1.018 74 R HN 0.299 nan 8.270 nan 0.000 0.483 75 P HA 0.062 nan 4.420 nan 0.000 0.225 75 P C -1.059 175.970 177.300 -0.451 0.000 1.768 75 P CA 0.353 63.078 63.100 -0.625 0.000 0.943 75 P CB -0.218 30.932 31.700 -0.916 0.000 1.936 76 F N -0.800 119.119 119.950 -0.051 0.000 2.507 76 F HA 0.477 5.004 4.527 -0.000 0.000 0.327 76 F C 2.118 177.913 175.800 -0.008 0.000 1.068 76 F CA -1.352 56.629 58.000 -0.032 0.000 0.965 76 F CB 1.621 40.615 39.000 -0.011 0.000 1.192 76 F HN -0.134 nan 8.300 nan 0.000 0.476 77 R N 1.354 121.968 120.500 0.192 0.000 2.083 77 R HA -0.185 4.155 4.340 -0.000 0.000 0.237 77 R C 1.984 178.337 176.300 0.088 0.000 1.137 77 R CA 1.873 58.031 56.100 0.097 0.000 0.951 77 R CB -0.553 29.781 30.300 0.057 0.000 0.851 77 R HN 0.877 nan 8.270 nan 0.000 0.434 78 A N 0.742 123.624 122.820 0.104 0.000 1.972 78 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 78 A C 1.942 179.572 177.584 0.076 0.000 1.169 78 A CA 1.484 53.560 52.037 0.065 0.000 0.635 78 A CB -0.367 18.663 19.000 0.049 0.000 0.810 78 A HN 0.520 nan 8.150 nan 0.000 0.446 79 E N -1.146 119.156 120.200 0.171 0.000 2.107 79 E HA -0.100 4.250 4.350 -0.000 0.000 0.191 79 E C 2.031 178.724 176.600 0.155 0.000 0.982 79 E CA 1.274 57.795 56.400 0.202 0.000 0.809 79 E CB -0.147 29.710 29.700 0.262 0.000 0.756 79 E HN 0.564 nan 8.360 nan 0.000 0.459 80 T N 1.264 115.882 114.554 0.107 0.000 2.684 80 T HA -0.160 4.190 4.350 -0.000 0.000 0.267 80 T C 1.586 176.299 174.700 0.021 0.000 1.036 80 T CA 1.168 63.304 62.100 0.061 0.000 1.148 80 T CB -0.100 68.791 68.868 0.039 0.000 0.863 80 T HN 0.104 nan 8.240 nan 0.000 0.436 81 E N 0.638 120.838 120.200 -0.001 0.000 2.106 81 E HA -0.082 4.268 4.350 -0.000 0.000 0.192 81 E C 2.290 178.838 176.600 -0.087 0.000 0.984 81 E CA 0.881 57.259 56.400 -0.036 0.000 0.806 81 E CB -0.257 29.423 29.700 -0.033 0.000 0.750 81 E HN 0.452 nan 8.360 nan 0.000 0.458 82 R N -0.697 119.711 120.500 -0.153 0.000 2.073 82 R HA -0.094 4.246 4.340 -0.000 0.000 0.229 82 R C 1.471 177.528 176.300 -0.405 0.000 1.120 82 R CA 1.262 57.142 56.100 -0.366 0.000 0.967 82 R CB 0.033 29.972 30.300 -0.601 0.000 0.862 82 R HN 0.203 nan 8.270 nan 0.000 0.436 83 Y N -1.551 118.756 120.300 0.011 0.000 2.526 83 Y HA 0.391 4.941 4.550 -0.000 0.000 0.265 83 Y C 0.962 176.856 175.900 -0.009 0.000 1.092 83 Y CA 0.033 58.137 58.100 0.007 0.000 1.277 83 Y CB 1.616 40.090 38.460 0.022 0.000 1.228 83 Y HN 0.377 nan 8.280 nan 0.000 0.507 84 G N -0.444 108.434 108.800 0.129 0.000 2.318 84 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.367 84 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.367 84 G C -1.454 173.481 174.900 0.059 0.000 1.260 84 G CA -0.917 44.226 45.100 0.071 0.000 1.055 84 G HN 0.190 nan 8.290 nan 0.000 0.484 85 H N 0.957 119.988 119.070 -0.064 0.000 2.964 85 H HA 0.336 4.892 4.556 -0.000 0.000 0.328 85 H C 0.761 175.986 175.328 -0.172 0.000 1.030 85 H CA 0.856 56.801 56.048 -0.171 0.000 1.445 85 H CB -0.010 29.598 29.762 -0.256 0.000 1.449 85 H HN 0.592 nan 8.280 nan 0.000 0.581 86 Y N 2.072 122.309 120.300 -0.106 0.000 2.702 86 Y HA 0.050 4.600 4.550 -0.000 0.000 0.336 86 Y C 0.720 176.647 175.900 0.044 0.000 1.235 86 Y CA -0.575 57.487 58.100 -0.064 0.000 1.492 86 Y CB -0.020 38.336 38.460 -0.173 0.000 1.308 86 Y HN 0.351 nan 8.280 nan 0.000 0.589 87 S N 1.854 117.585 115.700 0.052 0.000 2.563 87 S HA 0.270 4.740 4.470 -0.000 0.000 0.284 87 S C -0.316 174.264 174.600 -0.032 0.000 1.331 87 S CA -0.560 57.593 58.200 -0.079 0.000 1.047 87 S CB 0.320 63.368 63.200 -0.253 0.000 0.859 87 S HN 0.566 nan 8.310 nan 0.000 0.514 88 V N 2.904 122.765 119.914 -0.088 0.000 2.680 88 V HA 0.454 4.574 4.120 -0.000 0.000 0.309 88 V C 1.035 177.092 176.094 -0.062 0.000 1.052 88 V CA -0.390 61.881 62.300 -0.048 0.000 0.908 88 V CB 1.562 33.337 31.823 -0.079 0.000 1.001 88 V HN 1.026 nan 8.190 nan 0.000 0.431 89 A N 3.539 126.348 122.820 -0.019 0.000 1.927 89 A HA -0.152 4.168 4.320 -0.000 0.000 0.220 89 A C 2.161 179.750 177.584 0.009 0.000 1.185 89 A CA 2.482 54.541 52.037 0.037 0.000 0.639 89 A CB -1.041 17.988 19.000 0.048 0.000 0.820 89 A HN 1.257 nan 8.150 nan 0.000 0.451 90 G N -0.821 107.952 108.800 -0.045 0.000 2.470 90 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.220 90 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.220 90 G C 1.329 176.151 174.900 -0.130 0.000 1.121 90 G CA 0.897 45.938 45.100 -0.099 0.000 0.766 90 G HN 0.724 nan 8.290 nan 0.000 0.553 91 E N 0.639 120.788 120.200 -0.086 0.000 2.152 91 E HA -0.065 4.285 4.350 -0.000 0.000 0.192 91 E C 2.254 178.835 176.600 -0.032 0.000 0.983 91 E CA 1.183 57.535 56.400 -0.081 0.000 0.818 91 E CB 0.012 29.669 29.700 -0.071 0.000 0.758 91 E HN 0.552 nan 8.360 nan 0.000 0.467 92 S N 0.117 115.852 115.700 0.059 0.000 2.557 92 S HA 0.110 4.580 4.470 -0.000 0.000 0.223 92 S C 1.741 176.381 174.600 0.066 0.000 0.969 92 S CA -0.329 57.980 58.200 0.181 0.000 0.927 92 S CB 0.526 64.031 63.200 0.509 0.000 0.806 92 S HN -0.055 nan 8.310 nan 0.000 0.489 93 V N 0.858 120.705 119.914 -0.111 0.000 2.546 93 V HA -0.189 3.931 4.120 -0.000 0.000 0.254 93 V C 1.079 177.064 176.094 -0.181 0.000 1.076 93 V CA 1.695 63.855 62.300 -0.233 0.000 1.087 93 V CB -0.766 30.797 31.823 -0.433 0.000 0.674 93 V HN 0.651 nan 8.190 nan 0.000 0.470 94 Y N -1.341 118.974 120.300 0.025 0.000 2.607 94 Y HA 0.329 4.879 4.550 -0.000 0.000 0.266 94 Y C 0.342 176.367 175.900 0.210 0.000 1.178 94 Y CA -1.557 56.600 58.100 0.096 0.000 1.226 94 Y CB -0.261 38.198 38.460 -0.003 0.000 1.144 94 Y HN 0.246 nan 8.280 nan 0.000 0.528 95 D N 0.799 121.339 120.400 0.234 0.000 2.483 95 D HA 0.079 4.719 4.640 -0.000 0.000 0.220 95 D C -0.155 176.201 176.300 0.094 0.000 1.173 95 D CA 0.153 54.314 54.000 0.268 0.000 0.964 95 D CB -0.282 40.691 40.800 0.289 0.000 1.046 95 D HN 0.321 nan 8.370 nan 0.000 0.517 96 H N 3.478 122.674 119.070 0.210 0.000 2.641 96 H HA 0.275 4.831 4.556 -0.000 0.000 0.295 96 H C -1.842 173.550 175.328 0.108 0.000 1.070 96 H CA -1.457 54.681 56.048 0.149 0.000 1.257 96 H CB 1.035 30.877 29.762 0.133 0.000 1.393 96 H HN 0.264 nan 8.280 nan 0.000 0.464 97 P HA 0.157 nan 4.420 nan 0.000 0.283 97 P C -0.064 177.302 177.300 0.110 0.000 1.278 97 P CA -0.842 62.339 63.100 0.135 0.000 0.834 97 P CB 1.017 32.774 31.700 0.095 0.000 1.150 98 F N -0.165 119.731 119.950 -0.090 0.000 2.563 98 F HA 0.289 4.816 4.527 -0.000 0.000 0.363 98 F C -0.028 175.764 175.800 -0.013 0.000 1.123 98 F CA -0.256 57.676 58.000 -0.114 0.000 1.307 98 F CB 0.092 38.816 39.000 -0.461 0.000 1.115 98 F HN 0.053 nan 8.300 nan 0.000 0.592 99 L N 4.127 125.299 121.223 -0.085 0.000 3.288 99 L HA 0.210 4.550 4.340 -0.000 0.000 0.293 99 L C -0.726 176.260 176.870 0.195 0.000 1.294 99 L CA -0.623 54.172 54.840 -0.074 0.000 1.006 99 L CB -0.256 41.861 42.059 0.096 0.000 1.407 99 L HN 0.613 nan 8.230 nan 0.000 0.592 100 W N 1.317 122.627 121.300 0.016 0.000 2.209 100 W HA 0.326 4.986 4.660 0.000 0.000 0.344 100 W C 1.182 177.726 176.519 0.042 0.000 1.285 100 W CA -0.678 56.750 57.345 0.139 0.000 1.267 100 W CB -0.096 29.584 29.460 0.366 0.000 1.167 100 W HN 0.073 nan 8.180 nan 0.000 0.574 101 G N 0.529 109.508 108.800 0.298 0.000 2.535 101 G HA2 0.407 4.367 3.960 -0.000 0.000 0.282 101 G HA3 0.407 4.367 3.960 -0.000 0.000 0.282 101 G C 0.337 175.352 174.900 0.191 0.000 1.350 101 G CA 0.055 45.267 45.100 0.188 0.000 1.039 101 G HN 0.547 nan 8.290 nan 0.000 0.509 102 S N -2.536 113.242 115.700 0.131 0.000 2.684 102 S HA 0.330 4.800 4.470 -0.000 0.000 0.268 102 S C 0.397 175.054 174.600 0.095 0.000 1.075 102 S CA -0.084 58.191 58.200 0.125 0.000 1.184 102 S CB 0.471 63.738 63.200 0.113 0.000 1.129 102 S HN 0.409 nan 8.310 nan 0.000 0.630 103 K N 1.015 121.463 120.400 0.080 0.000 2.435 103 K HA 0.499 4.819 4.320 -0.000 0.000 0.251 103 K C -1.267 175.368 176.600 0.058 0.000 0.954 103 K CA -0.601 55.723 56.287 0.061 0.000 0.820 103 K CB 1.940 34.462 32.500 0.038 0.000 1.292 103 K HN 0.066 nan 8.250 nan 0.000 0.436 104 R N 2.018 122.552 120.500 0.056 0.000 2.724 104 R HA 0.180 4.520 4.340 -0.000 0.000 0.284 104 R C 0.345 176.661 176.300 0.027 0.000 1.481 104 R CA -0.166 55.968 56.100 0.056 0.000 1.652 104 R CB 0.817 31.180 30.300 0.105 0.000 1.175 104 R HN 0.631 nan 8.270 nan 0.000 0.613 105 T N -0.512 114.022 114.554 -0.033 0.000 2.777 105 T HA -0.041 4.309 4.350 -0.000 0.000 0.266 105 T C 1.144 175.817 174.700 -0.045 0.000 1.040 105 T CA 1.402 63.480 62.100 -0.038 0.000 1.141 105 T CB 0.193 69.025 68.868 -0.060 0.000 0.868 105 T HN 0.584 nan 8.240 nan 0.000 0.444 106 G N 1.316 110.012 108.800 -0.174 0.000 2.552 106 G HA2 0.574 4.534 3.960 -0.000 0.000 0.318 106 G HA3 0.574 4.534 3.960 -0.000 0.000 0.318 106 G C -2.838 172.166 174.900 0.173 0.000 1.240 106 G CA -1.498 43.574 45.100 -0.047 0.000 1.002 106 G HN 0.061 nan 8.290 nan 0.000 0.493 107 P HA 0.105 nan 4.420 nan 0.000 0.274 107 P C -0.368 177.123 177.300 0.319 0.000 1.260 107 P CA -0.530 62.809 63.100 0.398 0.000 0.793 107 P CB 0.607 32.580 31.700 0.455 0.000 1.048 108 D N 0.472 120.838 120.400 -0.056 0.000 2.389 108 D HA 0.032 4.672 4.640 -0.000 0.000 0.247 108 D C 0.349 176.533 176.300 -0.195 0.000 1.128 108 D CA 0.216 54.002 54.000 -0.357 0.000 0.884 108 D CB 0.545 40.691 40.800 -1.091 0.000 1.194 108 D HN 0.261 nan 8.370 nan 0.000 0.441 109 L N 3.200 124.374 121.223 -0.083 0.000 2.857 109 L HA 0.185 4.525 4.340 -0.000 0.000 0.249 109 L C 2.159 178.977 176.870 -0.087 0.000 1.172 109 L CA -0.302 54.502 54.840 -0.061 0.000 0.980 109 L CB 0.193 42.212 42.059 -0.066 0.000 1.299 109 L HN 0.410 nan 8.230 nan 0.000 0.535 110 A N 0.729 123.480 122.820 -0.115 0.000 1.978 110 A HA -0.104 4.216 4.320 -0.000 0.000 0.220 110 A C 1.886 179.427 177.584 -0.072 0.000 1.170 110 A CA 1.362 53.341 52.037 -0.096 0.000 0.636 110 A CB -0.160 18.768 19.000 -0.120 0.000 0.810 110 A HN 0.428 nan 8.150 nan 0.000 0.448 111 R N -0.360 120.116 120.500 -0.039 0.000 2.727 111 R HA 0.193 4.533 4.340 -0.000 0.000 0.410 111 R C 0.862 177.178 176.300 0.027 0.000 1.101 111 R CA 0.465 56.560 56.100 -0.008 0.000 1.045 111 R CB 0.612 30.920 30.300 0.014 0.000 1.380 111 R HN 0.379 nan 8.270 nan 0.000 0.587 112 V N -2.083 117.855 119.914 0.039 0.000 3.026 112 V HA 0.002 4.122 4.120 -0.000 0.000 0.265 112 V C 1.588 177.743 176.094 0.102 0.000 1.121 112 V CA 1.040 63.421 62.300 0.136 0.000 1.142 112 V CB -1.149 30.791 31.823 0.195 0.000 0.730 112 V HN 0.539 nan 8.190 nan 0.000 0.503 113 G N 1.292 110.099 108.800 0.012 0.000 2.698 113 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.337 113 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.337 113 G C 0.822 175.737 174.900 0.025 0.000 1.286 113 G CA 0.655 45.753 45.100 -0.004 0.000 1.000 113 G HN 1.658 nan 8.290 nan 0.000 0.547 114 G N -0.998 107.807 108.800 0.008 0.000 4.331 114 G HA2 0.489 4.449 3.960 -0.000 0.000 0.299 114 G HA3 0.489 4.449 3.960 -0.000 0.000 0.299 114 G C 1.133 176.012 174.900 -0.036 0.000 1.158 114 G CA 0.616 45.731 45.100 0.024 0.000 0.916 114 G HN 0.445 nan 8.290 nan 0.000 0.553 115 R N -0.427 120.018 120.500 -0.091 0.000 2.148 115 R HA 0.054 4.394 4.340 -0.000 0.000 0.223 115 R C -0.286 175.627 176.300 -0.645 0.000 1.088 115 R CA 0.837 56.701 56.100 -0.394 0.000 0.985 115 R CB -0.004 29.979 30.300 -0.529 0.000 0.880 115 R HN 0.491 nan 8.270 nan 0.000 0.451 116 Y N -0.931 119.285 120.300 -0.140 0.000 2.570 116 Y HA 0.212 4.762 4.550 0.000 0.000 0.345 116 Y C 0.408 176.284 175.900 -0.039 0.000 1.014 116 Y CA -1.344 56.592 58.100 -0.273 0.000 1.063 116 Y CB 1.215 39.249 38.460 -0.709 0.000 1.272 116 Y HN -0.149 nan 8.280 nan 0.000 0.477 117 S N -0.313 115.486 115.700 0.165 0.000 2.585 117 S HA 0.077 4.547 4.470 -0.000 0.000 0.273 117 S C 0.236 175.014 174.600 0.298 0.000 1.339 117 S CA -0.555 57.762 58.200 0.195 0.000 1.028 117 S CB 0.883 64.178 63.200 0.158 0.000 0.906 117 S HN 0.662 nan 8.310 nan 0.000 0.528 118 D N 1.260 121.816 120.400 0.261 0.000 2.133 118 D HA -0.125 4.515 4.640 -0.000 0.000 0.195 118 D C 1.289 177.729 176.300 0.234 0.000 0.997 118 D CA 1.475 55.635 54.000 0.267 0.000 0.840 118 D CB -0.372 40.526 40.800 0.163 0.000 0.947 118 D HN 0.625 nan 8.370 nan 0.000 0.452 119 D N -0.674 119.834 120.400 0.180 0.000 2.123 119 D HA -0.151 4.489 4.640 -0.000 0.000 0.196 119 D C 1.854 178.243 176.300 0.148 0.000 0.992 119 D CA 0.604 54.684 54.000 0.133 0.000 0.833 119 D CB -0.431 40.434 40.800 0.108 0.000 0.954 119 D HN 0.357 nan 8.370 nan 0.000 0.455 120 W N 1.254 122.566 121.300 0.020 0.000 2.355 120 W HA -0.196 4.464 4.660 -0.000 0.000 0.309 120 W C 2.465 178.966 176.519 -0.030 0.000 1.206 120 W CA 1.479 58.805 57.345 -0.032 0.000 1.284 120 W CB -0.334 29.074 29.460 -0.087 0.000 1.145 120 W HN 0.096 nan 8.180 nan 0.000 0.502 121 H N 0.098 119.369 119.070 0.335 0.000 2.422 121 H HA -0.086 4.470 4.556 -0.000 0.000 0.298 121 H C 2.237 177.565 175.328 0.001 0.000 1.098 121 H CA 1.958 58.120 56.048 0.191 0.000 1.315 121 H CB -0.192 29.707 29.762 0.229 0.000 1.382 121 H HN 0.287 nan 8.280 nan 0.000 0.523 122 R N 0.092 120.660 120.500 0.114 0.000 2.062 122 R HA -0.004 4.336 4.340 -0.000 0.000 0.229 122 R C 2.588 178.867 176.300 -0.035 0.000 1.128 122 R CA 0.935 57.059 56.100 0.040 0.000 0.960 122 R CB -0.163 30.158 30.300 0.034 0.000 0.855 122 R HN 0.188 nan 8.270 nan 0.000 0.432 123 A N 0.847 123.595 122.820 -0.120 0.000 1.902 123 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 123 A C 2.056 179.508 177.584 -0.221 0.000 1.181 123 A CA 1.598 53.534 52.037 -0.168 0.000 0.623 123 A CB -0.808 18.053 19.000 -0.232 0.000 0.818 123 A HN 0.446 nan 8.150 nan 0.000 0.443 124 H N -0.438 118.300 119.070 -0.553 0.000 2.372 124 H HA 0.077 4.633 4.556 0.000 0.000 0.301 124 H C 1.943 177.105 175.328 -0.278 0.000 1.065 124 H CA 1.375 57.036 56.048 -0.645 0.000 1.364 124 H CB -0.146 28.744 29.762 -1.454 0.000 1.406 124 H HN 0.398 nan 8.280 nan 0.000 0.521 125 L N 0.023 121.080 121.223 -0.277 0.000 2.083 125 L HA -0.224 4.116 4.340 -0.000 0.000 0.209 125 L C 2.548 179.323 176.870 -0.159 0.000 1.083 125 L CA 1.329 56.053 54.840 -0.193 0.000 0.752 125 L CB -0.588 41.425 42.059 -0.078 0.000 0.899 125 L HN 0.265 nan 8.230 nan 0.000 0.433 126 Y N 0.240 120.412 120.300 -0.214 0.000 2.224 126 Y HA -0.176 4.374 4.550 0.000 0.000 0.289 126 Y C 1.101 176.882 175.900 -0.198 0.000 1.146 126 Y CA 1.450 59.436 58.100 -0.190 0.000 1.182 126 Y CB 0.267 38.642 38.460 -0.142 0.000 0.983 126 Y HN 0.214 nan 8.280 nan 0.000 0.524 127 N N -1.215 117.413 118.700 -0.120 0.000 3.112 127 N HA 0.112 4.852 4.740 -0.000 0.000 0.231 127 N C -2.761 172.643 175.510 -0.176 0.000 1.385 127 N CA -0.971 51.985 53.050 -0.158 0.000 0.790 127 N CB 1.091 39.554 38.487 -0.041 0.000 1.563 127 N HN -0.202 nan 8.380 nan 0.000 0.613 128 P HA -0.080 nan 4.420 nan 0.000 0.216 128 P C 1.164 178.441 177.300 -0.038 0.000 1.150 128 P CA 0.911 63.851 63.100 -0.266 0.000 0.837 128 P CB 0.291 31.818 31.700 -0.289 0.000 0.786 129 R N -0.708 119.770 120.500 -0.037 0.000 2.152 129 R HA -0.092 4.248 4.340 -0.000 0.000 0.232 129 R C 2.041 178.349 176.300 0.012 0.000 1.117 129 R CA 0.998 57.101 56.100 0.005 0.000 0.981 129 R CB -1.232 29.063 30.300 -0.009 0.000 0.870 129 R HN 0.128 nan 8.270 nan 0.000 0.451 130 N N -0.921 117.773 118.700 -0.009 0.000 2.309 130 N HA -0.087 4.653 4.740 -0.000 0.000 0.182 130 N C 0.906 176.420 175.510 0.008 0.000 1.018 130 N CA 1.120 54.169 53.050 -0.002 0.000 0.876 130 N CB 0.365 38.846 38.487 -0.010 0.000 0.972 130 N HN 0.050 nan 8.380 nan 0.000 0.434 131 V N -1.498 118.422 119.914 0.011 0.000 3.212 131 V HA 0.225 4.345 4.120 -0.000 0.000 0.244 131 V C 0.192 176.372 176.094 0.143 0.000 1.151 131 V CA 0.210 62.540 62.300 0.051 0.000 1.119 131 V CB 0.950 32.732 31.823 -0.068 0.000 0.838 131 V HN -0.077 nan 8.190 nan 0.000 0.470 132 V N 3.098 123.104 119.914 0.153 0.000 2.320 132 V HA 0.288 4.408 4.120 -0.000 0.000 0.268 132 V C -1.466 174.696 176.094 0.114 0.000 1.021 132 V CA -1.047 61.355 62.300 0.170 0.000 0.813 132 V CB 1.454 33.422 31.823 0.243 0.000 1.054 132 V HN 0.227 nan 8.190 nan 0.000 0.444 133 P HA -0.191 nan 4.420 nan 0.000 0.217 133 P C 0.827 178.158 177.300 0.053 0.000 1.148 133 P CA 1.385 64.520 63.100 0.058 0.000 0.828 133 P CB 0.403 32.133 31.700 0.050 0.000 0.783 134 E N -0.529 119.710 120.200 0.064 0.000 2.437 134 E HA 0.119 4.469 4.350 -0.000 0.000 0.195 134 E C 0.235 176.875 176.600 0.067 0.000 1.029 134 E CA -0.353 56.081 56.400 0.056 0.000 0.948 134 E CB -0.310 29.421 29.700 0.052 0.000 1.082 134 E HN -0.038 nan 8.360 nan 0.000 0.456 135 S N 0.835 116.583 115.700 0.080 0.000 2.585 135 S HA 0.169 4.639 4.470 -0.000 0.000 0.273 135 S C 0.723 175.359 174.600 0.061 0.000 1.339 135 S CA -0.342 57.916 58.200 0.097 0.000 1.028 135 S CB 0.702 63.981 63.200 0.131 0.000 0.906 135 S HN 0.035 nan 8.310 nan 0.000 0.528 136 K N 2.455 122.891 120.400 0.061 0.000 2.374 136 K HA 0.198 4.518 4.320 -0.000 0.000 0.202 136 K C 0.324 176.942 176.600 0.030 0.000 1.040 136 K CA -0.106 56.202 56.287 0.034 0.000 1.085 136 K CB -0.163 32.354 32.500 0.028 0.000 0.873 136 K HN 0.703 nan 8.250 nan 0.000 0.539 137 M N 2.769 122.401 119.600 0.054 0.000 2.249 137 M HA 0.083 4.563 4.480 -0.000 0.000 0.340 137 M C -2.219 174.088 176.300 0.011 0.000 1.166 137 M CA -1.141 54.201 55.300 0.070 0.000 1.115 137 M CB 0.599 33.272 32.600 0.123 0.000 1.606 137 M HN -0.211 nan 8.290 nan 0.000 0.448 138 P HA 0.116 nan 4.420 nan 0.000 0.272 138 P C -1.219 175.886 177.300 -0.324 0.000 1.223 138 P CA -0.203 62.786 63.100 -0.185 0.000 0.784 138 P CB 0.677 32.195 31.700 -0.303 0.000 0.923 139 S N 1.162 116.623 115.700 -0.398 0.000 2.565 139 S HA 0.205 4.675 4.470 -0.000 0.000 0.276 139 S C -0.281 173.777 174.600 -0.904 0.000 1.326 139 S CA 0.111 58.029 58.200 -0.470 0.000 1.045 139 S CB -0.153 62.821 63.200 -0.377 0.000 0.918 139 S HN 0.339 nan 8.310 nan 0.000 0.505 140 Y N 2.085 121.940 120.300 -0.741 0.000 2.617 140 Y HA 0.264 4.814 4.550 -0.000 0.000 0.328 140 Y C -1.591 173.575 175.900 -1.224 0.000 0.946 140 Y CA -1.690 55.639 58.100 -1.285 0.000 1.241 140 Y CB 0.506 38.475 38.460 -0.819 0.000 1.226 140 Y HN 0.564 nan 8.280 nan 0.000 0.582 141 P HA -0.171 nan 4.420 nan 0.000 0.223 141 P C 1.115 178.284 177.300 -0.219 0.000 1.151 141 P CA 1.391 64.050 63.100 -0.736 0.000 0.787 141 P CB -0.113 31.014 31.700 -0.955 0.000 0.788 142 W N 0.204 121.475 121.300 -0.049 0.000 2.421 142 W HA -0.011 4.649 4.660 0.000 0.000 0.270 142 W C 1.759 178.313 176.519 0.059 0.000 1.233 142 W CA 0.093 57.446 57.345 0.014 0.000 1.226 142 W CB -2.009 27.450 29.460 -0.001 0.000 1.121 142 W HN -0.222 nan 8.180 nan 0.000 0.579 143 L N 0.738 121.869 121.223 -0.154 0.000 2.187 143 L HA -0.211 4.129 4.340 -0.000 0.000 0.213 143 L C 2.236 179.146 176.870 0.066 0.000 1.100 143 L CA 0.966 55.794 54.840 -0.020 0.000 0.765 143 L CB -0.708 41.276 42.059 -0.124 0.000 0.904 143 L HN 0.026 nan 8.230 nan 0.000 0.437 144 V N -0.664 119.306 119.914 0.094 0.000 2.725 144 V HA -0.134 3.986 4.120 -0.000 0.000 0.247 144 V C 1.988 178.149 176.094 0.111 0.000 1.058 144 V CA 1.162 63.528 62.300 0.111 0.000 1.080 144 V CB -0.194 31.723 31.823 0.156 0.000 0.713 144 V HN 0.446 nan 8.190 nan 0.000 0.465 145 E N 0.375 120.661 120.200 0.143 0.000 2.427 145 E HA 0.006 4.356 4.350 -0.000 0.000 0.196 145 E C 0.024 176.690 176.600 0.110 0.000 1.028 145 E CA 0.071 56.547 56.400 0.126 0.000 0.864 145 E CB 0.044 29.832 29.700 0.147 0.000 0.813 145 E HN 0.539 nan 8.360 nan 0.000 0.514 146 N N 0.811 119.584 118.700 0.122 0.000 2.405 146 N HA 0.224 4.964 4.740 -0.000 0.000 0.299 146 N C -0.897 174.658 175.510 0.076 0.000 1.075 146 N CA -0.104 53.008 53.050 0.104 0.000 0.884 146 N CB 1.908 40.479 38.487 0.139 0.000 1.194 146 N HN -0.213 nan 8.380 nan 0.000 0.491 147 T N 1.607 116.195 114.554 0.057 0.000 2.807 147 T HA 0.430 4.780 4.350 -0.000 0.000 0.279 147 T C 0.418 175.139 174.700 0.035 0.000 0.993 147 T CA -0.584 61.541 62.100 0.043 0.000 0.970 147 T CB 0.819 69.708 68.868 0.034 0.000 0.950 147 T HN 0.154 nan 8.240 nan 0.000 0.441 148 L N 3.792 125.033 121.223 0.031 0.000 2.416 148 L HA 0.221 4.561 4.340 -0.000 0.000 0.272 148 L C 1.439 178.318 176.870 0.015 0.000 1.161 148 L CA -0.342 54.511 54.840 0.021 0.000 0.845 148 L CB 0.523 42.592 42.059 0.018 0.000 1.119 148 L HN 0.763 nan 8.230 nan 0.000 0.464 149 D N 0.913 121.318 120.400 0.009 0.000 2.367 149 D HA 0.019 4.659 4.640 -0.000 0.000 0.207 149 D C 1.276 177.576 176.300 -0.001 0.000 1.034 149 D CA 0.656 54.659 54.000 0.005 0.000 0.861 149 D CB 0.457 41.259 40.800 0.004 0.000 0.943 149 D HN 0.741 nan 8.370 nan 0.000 0.515 150 G N 1.838 110.635 108.800 -0.004 0.000 2.155 150 G HA2 -0.428 3.532 3.960 -0.000 0.000 0.257 150 G HA3 -0.428 3.532 3.960 -0.000 0.000 0.257 150 G C 0.913 175.802 174.900 -0.018 0.000 0.983 150 G CA 0.765 45.858 45.100 -0.012 0.000 0.676 150 G HN 0.518 nan 8.290 nan 0.000 0.528 151 K N -0.122 120.269 120.400 -0.015 0.000 2.020 151 K HA -0.167 4.153 4.320 -0.000 0.000 0.212 151 K C 1.486 178.071 176.600 -0.025 0.000 1.050 151 K CA 1.946 58.222 56.287 -0.017 0.000 0.929 151 K CB -0.121 32.371 32.500 -0.013 0.000 0.714 151 K HN 0.333 nan 8.250 nan 0.000 0.443 152 D N -0.656 119.727 120.400 -0.028 0.000 2.360 152 D HA 0.009 4.649 4.640 -0.000 0.000 0.210 152 D C 1.419 177.687 176.300 -0.053 0.000 1.047 152 D CA 0.435 54.413 54.000 -0.036 0.000 0.854 152 D CB 0.268 41.050 40.800 -0.031 0.000 0.936 152 D HN 0.258 nan 8.370 nan 0.000 0.514 153 T N 0.786 115.306 114.554 -0.056 0.000 2.665 153 T HA -0.221 4.129 4.350 -0.000 0.000 0.268 153 T C 2.129 176.761 174.700 -0.112 0.000 1.035 153 T CA 1.668 63.719 62.100 -0.080 0.000 1.151 153 T CB -0.295 68.532 68.868 -0.067 0.000 0.862 153 T HN 0.215 nan 8.240 nan 0.000 0.438 154 A N 1.927 124.694 122.820 -0.090 0.000 1.873 154 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 154 A C 2.314 179.837 177.584 -0.102 0.000 1.193 154 A CA 2.196 54.176 52.037 -0.095 0.000 0.629 154 A CB -0.676 18.287 19.000 -0.062 0.000 0.826 154 A HN 0.500 nan 8.150 nan 0.000 0.447 155 K N -0.368 119.986 120.400 -0.077 0.000 2.032 155 K HA -0.162 4.158 4.320 -0.000 0.000 0.209 155 K C 2.161 178.711 176.600 -0.083 0.000 1.048 155 K CA 1.834 58.080 56.287 -0.067 0.000 0.927 155 K CB -0.180 32.291 32.500 -0.048 0.000 0.712 155 K HN 0.481 nan 8.250 nan 0.000 0.441 156 K N 0.295 120.638 120.400 -0.095 0.000 2.032 156 K HA -0.145 4.175 4.320 -0.000 0.000 0.209 156 K C 2.174 178.686 176.600 -0.147 0.000 1.048 156 K CA 1.791 58.019 56.287 -0.098 0.000 0.927 156 K CB -0.137 32.308 32.500 -0.091 0.000 0.712 156 K HN 0.124 nan 8.250 nan 0.000 0.441 157 M N 0.512 119.949 119.600 -0.273 0.000 2.117 157 M HA -0.167 4.313 4.480 -0.000 0.000 0.262 157 M C 2.266 178.440 176.300 -0.209 0.000 1.065 157 M CA 1.491 56.492 55.300 -0.498 0.000 1.114 157 M CB -0.159 31.945 32.600 -0.825 0.000 1.361 157 M HN 0.053 nan 8.290 nan 0.000 0.408 158 S N 0.776 116.393 115.700 -0.139 0.000 2.370 158 S HA -0.163 4.307 4.470 -0.000 0.000 0.226 158 S C 2.108 176.684 174.600 -0.041 0.000 1.033 158 S CA 1.422 59.584 58.200 -0.064 0.000 1.011 158 S CB -0.580 62.586 63.200 -0.057 0.000 0.852 158 S HN 0.578 nan 8.310 nan 0.000 0.457 159 A N 1.490 124.277 122.820 -0.054 0.000 1.883 159 A HA -0.031 4.289 4.320 -0.000 0.000 0.217 159 A C 2.175 179.727 177.584 -0.054 0.000 1.186 159 A CA 1.336 53.345 52.037 -0.048 0.000 0.624 159 A CB -0.797 18.174 19.000 -0.048 0.000 0.822 159 A HN 0.446 nan 8.150 nan 0.000 0.444 160 L N -1.128 120.075 121.223 -0.032 0.000 2.141 160 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 160 L C 2.740 179.626 176.870 0.026 0.000 1.094 160 L CA 1.535 56.365 54.840 -0.017 0.000 0.763 160 L CB -0.406 41.746 42.059 0.156 0.000 0.908 160 L HN 0.492 nan 8.230 nan 0.000 0.437 161 R N 0.474 121.038 120.500 0.107 0.000 2.073 161 R HA -0.221 4.119 4.340 -0.000 0.000 0.234 161 R C 2.386 178.693 176.300 0.012 0.000 1.134 161 R CA 1.744 57.893 56.100 0.081 0.000 0.952 161 R CB -0.305 30.056 30.300 0.101 0.000 0.850 161 R HN 0.227 nan 8.270 nan 0.000 0.433 162 M N 0.514 120.111 119.600 -0.006 0.000 2.192 162 M HA -0.183 4.297 4.480 -0.000 0.000 0.259 162 M C 1.347 177.628 176.300 -0.031 0.000 1.071 162 M CA 1.607 56.895 55.300 -0.019 0.000 1.082 162 M CB 0.080 32.665 32.600 -0.025 0.000 1.373 162 M HN 0.280 nan 8.290 nan 0.000 0.408 163 L N -1.095 120.086 121.223 -0.071 0.000 2.612 163 L HA 0.175 4.515 4.340 -0.000 0.000 0.230 163 L C 1.343 178.211 176.870 -0.003 0.000 1.140 163 L CA 0.439 55.220 54.840 -0.098 0.000 0.896 163 L CB -0.026 41.821 42.059 -0.353 0.000 1.065 163 L HN 0.670 nan 8.230 nan 0.000 0.447 164 G N -0.788 108.022 108.800 0.017 0.000 2.316 164 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.203 164 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.203 164 G C 0.252 175.175 174.900 0.039 0.000 0.999 164 G CA -0.212 44.930 45.100 0.070 0.000 0.649 164 G HN -0.005 nan 8.290 nan 0.000 0.489 165 V N 3.363 123.256 119.914 -0.036 0.000 2.450 165 V HA 0.348 4.468 4.120 -0.000 0.000 0.281 165 V C -1.255 174.606 176.094 -0.388 0.000 1.019 165 V CA -0.378 61.715 62.300 -0.345 0.000 1.062 165 V CB 0.905 32.530 31.823 -0.330 0.000 0.979 165 V HN 0.297 nan 8.190 nan 0.000 0.477 166 P HA 0.143 nan 4.420 nan 0.000 0.230 166 P C -0.571 176.546 177.300 -0.305 0.000 1.791 166 P CA -0.191 62.743 63.100 -0.277 0.000 1.020 166 P CB -0.404 31.177 31.700 -0.198 0.000 1.977 167 Y N 1.041 121.263 120.300 -0.131 0.000 2.425 167 Y HA 0.089 4.639 4.550 -0.000 0.000 0.331 167 Y C 2.024 177.890 175.900 -0.058 0.000 1.157 167 Y CA 0.022 58.069 58.100 -0.089 0.000 1.372 167 Y CB 0.557 38.974 38.460 -0.073 0.000 1.253 167 Y HN 0.170 nan 8.280 nan 0.000 0.536 168 T N -1.091 113.539 114.554 0.127 0.000 2.849 168 T HA 0.103 4.453 4.350 -0.000 0.000 0.284 168 T C 0.988 175.725 174.700 0.062 0.000 1.004 168 T CA -0.754 61.385 62.100 0.064 0.000 1.021 168 T CB 1.280 70.172 68.868 0.040 0.000 1.013 168 T HN 0.700 nan 8.240 nan 0.000 0.527 169 E N 0.368 120.589 120.200 0.034 0.000 2.110 169 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 169 E C 1.904 178.514 176.600 0.017 0.000 0.988 169 E CA 1.311 57.722 56.400 0.020 0.000 0.804 169 E CB -0.286 29.421 29.700 0.012 0.000 0.745 169 E HN 0.787 nan 8.360 nan 0.000 0.458 170 E N 0.523 120.736 120.200 0.022 0.000 2.085 170 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 170 E C 1.661 178.276 176.600 0.025 0.000 0.994 170 E CA 1.423 57.835 56.400 0.020 0.000 0.801 170 E CB -0.212 29.501 29.700 0.022 0.000 0.743 170 E HN 0.310 nan 8.360 nan 0.000 0.453 171 D N -0.055 120.372 120.400 0.045 0.000 2.084 171 D HA -0.131 4.509 4.640 -0.000 0.000 0.194 171 D C 2.063 178.361 176.300 -0.004 0.000 0.990 171 D CA 0.933 54.967 54.000 0.058 0.000 0.826 171 D CB -0.253 40.648 40.800 0.168 0.000 0.971 171 D HN 0.176 nan 8.370 nan 0.000 0.453 172 I N 1.489 122.045 120.570 -0.023 0.000 2.113 172 I HA -0.164 4.006 4.170 -0.000 0.000 0.238 172 I C 1.163 177.254 176.117 -0.043 0.000 1.070 172 I CA 0.506 61.767 61.300 -0.065 0.000 1.332 172 I CB -0.407 37.558 38.000 -0.059 0.000 1.044 172 I HN -0.128 nan 8.210 nan 0.000 0.402 173 A N 1.289 124.096 122.820 -0.021 0.000 2.561 173 A HA 0.296 4.616 4.320 -0.000 0.000 0.251 173 A C 1.390 178.967 177.584 -0.012 0.000 1.062 173 A CA 0.626 52.654 52.037 -0.015 0.000 0.761 173 A CB -0.926 18.070 19.000 -0.006 0.000 0.986 173 A HN 0.855 nan 8.150 nan 0.000 0.510 174 G N 1.148 109.939 108.800 -0.014 0.000 2.225 174 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.267 174 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.267 174 G C 0.966 175.859 174.900 -0.012 0.000 1.024 174 G CA 0.938 46.032 45.100 -0.010 0.000 0.784 174 G HN 2.032 nan 8.290 nan 0.000 0.507 175 A N -0.381 122.423 122.820 -0.027 0.000 2.014 175 A HA 0.186 4.506 4.320 -0.000 0.000 0.218 175 A C 2.191 179.758 177.584 -0.029 0.000 1.163 175 A CA 2.023 54.038 52.037 -0.036 0.000 0.652 175 A CB -0.324 18.628 19.000 -0.080 0.000 0.808 175 A HN 0.664 nan 8.150 nan 0.000 0.449 176 R N 0.754 121.238 120.500 -0.027 0.000 2.080 176 R HA -0.181 4.159 4.340 -0.000 0.000 0.236 176 R C 1.070 177.365 176.300 -0.009 0.000 1.137 176 R CA 2.114 58.202 56.100 -0.019 0.000 0.943 176 R CB -0.353 29.936 30.300 -0.018 0.000 0.846 176 R HN 0.583 nan 8.270 nan 0.000 0.431 177 D N -0.413 119.984 120.400 -0.005 0.000 2.349 177 D HA -0.031 4.609 4.640 -0.000 0.000 0.224 177 D C 1.119 177.423 176.300 0.006 0.000 1.029 177 D CA 0.483 54.483 54.000 0.001 0.000 0.879 177 D CB 0.201 41.002 40.800 0.002 0.000 0.906 177 D HN 0.220 nan 8.370 nan 0.000 0.528 178 S N -0.236 115.467 115.700 0.006 0.000 2.489 178 S HA 0.030 4.500 4.470 -0.000 0.000 0.228 178 S C 1.893 176.502 174.600 0.015 0.000 0.995 178 S CA 0.025 58.233 58.200 0.013 0.000 0.934 178 S CB 0.517 63.727 63.200 0.017 0.000 0.771 178 S HN 0.176 nan 8.310 nan 0.000 0.522 179 V N 0.758 120.677 119.914 0.009 0.000 3.250 179 V HA 0.210 4.330 4.120 -0.000 0.000 0.240 179 V C 0.473 176.573 176.094 0.010 0.000 1.275 179 V CA -0.086 62.220 62.300 0.009 0.000 1.206 179 V CB -0.296 31.528 31.823 0.001 0.000 0.976 179 V HN 0.328 nan 8.190 nan 0.000 0.467 180 N N 1.377 120.081 118.700 0.006 0.000 2.357 180 N HA 0.189 4.929 4.740 -0.000 0.000 0.257 180 N C 1.217 176.733 175.510 0.012 0.000 1.250 180 N CA 1.701 54.755 53.050 0.007 0.000 0.862 180 N CB 0.820 39.309 38.487 0.004 0.000 1.066 180 N HN 0.543 nan 8.380 nan 0.000 0.468 181 G N 2.483 111.292 108.800 0.014 0.000 2.253 181 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.251 181 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.251 181 G C 0.060 174.973 174.900 0.021 0.000 0.998 181 G CA 0.263 45.373 45.100 0.017 0.000 0.621 181 G HN 0.621 nan 8.290 nan 0.000 0.524 182 K N 2.153 122.566 120.400 0.022 0.000 2.355 182 K HA 0.386 4.706 4.320 -0.000 0.000 0.270 182 K C 1.112 177.731 176.600 0.031 0.000 1.003 182 K CA 0.702 57.005 56.287 0.026 0.000 0.957 182 K CB 0.645 33.160 32.500 0.027 0.000 0.939 182 K HN 0.605 nan 8.250 nan 0.000 0.482 183 T N -1.574 113.002 114.554 0.035 0.000 2.874 183 T HA 0.151 4.501 4.350 -0.000 0.000 0.281 183 T C 1.222 175.949 174.700 0.046 0.000 0.994 183 T CA -0.611 61.515 62.100 0.044 0.000 1.015 183 T CB 1.090 69.986 68.868 0.046 0.000 1.028 183 T HN 0.489 nan 8.240 nan 0.000 0.523 184 E N 0.026 120.260 120.200 0.057 0.000 2.077 184 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 184 E C 1.881 178.507 176.600 0.043 0.000 0.989 184 E CA 1.221 57.655 56.400 0.057 0.000 0.800 184 E CB -0.228 29.525 29.700 0.088 0.000 0.746 184 E HN 0.716 nan 8.360 nan 0.000 0.452 185 M N 1.352 120.976 119.600 0.040 0.000 2.108 185 M HA -0.202 4.278 4.480 -0.000 0.000 0.261 185 M C 1.227 177.550 176.300 0.038 0.000 1.066 185 M CA 1.704 57.022 55.300 0.030 0.000 1.107 185 M CB -0.119 32.503 32.600 0.036 0.000 1.356 185 M HN -0.080 nan 8.290 nan 0.000 0.406 186 D N 0.234 120.659 120.400 0.041 0.000 2.106 186 D HA -0.181 4.459 4.640 -0.000 0.000 0.191 186 D C 1.973 178.300 176.300 0.045 0.000 0.997 186 D CA 2.114 56.140 54.000 0.043 0.000 0.834 186 D CB -0.523 40.301 40.800 0.040 0.000 0.956 186 D HN 0.547 nan 8.370 nan 0.000 0.448 187 A N 0.418 123.264 122.820 0.043 0.000 1.898 187 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 187 A C 2.168 179.790 177.584 0.063 0.000 1.181 187 A CA 1.761 53.825 52.037 0.045 0.000 0.620 187 A CB -0.517 18.500 19.000 0.029 0.000 0.819 187 A HN 0.189 nan 8.150 nan 0.000 0.442 188 M N -0.196 119.437 119.600 0.056 0.000 2.086 188 M HA -0.102 4.378 4.480 -0.000 0.000 0.261 188 M C 1.887 178.224 176.300 0.061 0.000 1.067 188 M CA 1.842 57.189 55.300 0.080 0.000 1.116 188 M CB -0.486 32.136 32.600 0.036 0.000 1.348 188 M HN 0.113 nan 8.290 nan 0.000 0.407 189 V N 0.438 120.367 119.914 0.025 0.000 2.343 189 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 189 V C 2.580 178.663 176.094 -0.018 0.000 1.051 189 V CA 1.812 64.101 62.300 -0.019 0.000 1.036 189 V CB -1.657 30.194 31.823 0.046 0.000 0.654 189 V HN 0.655 nan 8.190 nan 0.000 0.451 190 A N -0.677 122.167 122.820 0.039 0.000 1.908 190 A HA -0.291 4.029 4.320 -0.000 0.000 0.218 190 A C 2.179 179.803 177.584 0.067 0.000 1.181 190 A CA 2.281 54.352 52.037 0.056 0.000 0.627 190 A CB -0.785 18.259 19.000 0.074 0.000 0.818 190 A HN 0.664 nan 8.150 nan 0.000 0.445 191 Y N 0.571 120.841 120.300 -0.051 0.000 2.114 191 Y HA -0.137 4.413 4.550 0.000 0.000 0.284 191 Y C 1.890 177.732 175.900 -0.097 0.000 1.143 191 Y CA 1.806 59.853 58.100 -0.088 0.000 1.135 191 Y CB -0.594 37.773 38.460 -0.156 0.000 0.980 191 Y HN 0.189 nan 8.280 nan 0.000 0.499 192 L N 0.275 121.274 121.223 -0.373 0.000 2.187 192 L HA -0.237 4.103 4.340 -0.000 0.000 0.213 192 L C 2.254 178.933 176.870 -0.319 0.000 1.100 192 L CA 1.195 55.745 54.840 -0.485 0.000 0.765 192 L CB -0.551 41.223 42.059 -0.475 0.000 0.904 192 L HN 0.285 nan 8.230 nan 0.000 0.437 193 Q N -1.047 118.640 119.800 -0.189 0.000 2.451 193 Q HA -0.013 4.327 4.340 -0.000 0.000 0.206 193 Q C 2.070 178.043 176.000 -0.045 0.000 0.947 193 Q CA 0.727 56.490 55.803 -0.066 0.000 0.937 193 Q CB 0.322 29.060 28.738 0.000 0.000 1.025 193 Q HN 0.371 nan 8.270 nan 0.000 0.511 194 V N 0.010 119.881 119.914 -0.070 0.000 3.565 194 V HA 0.089 4.209 4.120 -0.000 0.000 0.260 194 V C 0.768 176.839 176.094 -0.038 0.000 1.231 194 V CA 0.096 62.393 62.300 -0.005 0.000 1.100 194 V CB 0.196 32.083 31.823 0.105 0.000 0.807 194 V HN 0.198 nan 8.190 nan 0.000 0.454 195 L N 1.979 123.116 121.223 -0.144 0.000 2.700 195 L HA 0.206 4.546 4.340 -0.000 0.000 0.272 195 L C 1.557 178.383 176.870 -0.075 0.000 1.176 195 L CA 1.177 55.932 54.840 -0.142 0.000 0.961 195 L CB -0.584 41.316 42.059 -0.266 0.000 1.249 195 L HN 0.466 nan 8.230 nan 0.000 0.487 196 G N 1.742 110.511 108.800 -0.052 0.000 2.184 196 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.264 196 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.264 196 G C 0.989 175.855 174.900 -0.057 0.000 0.975 196 G CA 0.802 45.869 45.100 -0.056 0.000 0.642 196 G HN 0.720 nan 8.290 nan 0.000 0.536 197 T N -1.873 112.654 114.554 -0.046 0.000 2.867 197 T HA 0.284 4.634 4.350 -0.000 0.000 0.268 197 T C 2.549 177.217 174.700 -0.054 0.000 1.057 197 T CA 2.085 64.160 62.100 -0.042 0.000 1.136 197 T CB -0.432 68.421 68.868 -0.025 0.000 0.874 197 T HN 1.468 nan 8.240 nan 0.000 0.466 198 A N 1.407 124.192 122.820 -0.058 0.000 1.948 198 A HA 0.065 4.385 4.320 -0.000 0.000 0.220 198 A C 2.397 179.926 177.584 -0.090 0.000 1.177 198 A CA 1.642 53.638 52.037 -0.069 0.000 0.636 198 A CB -0.956 17.998 19.000 -0.077 0.000 0.815 198 A HN 0.579 nan 8.150 nan 0.000 0.449 199 L N -0.307 120.848 121.223 -0.114 0.000 2.044 199 L HA -0.084 4.256 4.340 -0.000 0.000 0.205 199 L C 2.398 179.176 176.870 -0.153 0.000 1.075 199 L CA 1.892 56.635 54.840 -0.162 0.000 0.747 199 L CB -0.281 41.642 42.059 -0.226 0.000 0.903 199 L HN 0.550 nan 8.230 nan 0.000 0.435 200 T N -2.630 111.851 114.554 -0.122 0.000 3.252 200 T HA 0.054 4.404 4.350 -0.000 0.000 0.250 200 T C 0.599 175.255 174.700 -0.074 0.000 1.123 200 T CA 0.518 62.557 62.100 -0.100 0.000 1.006 200 T CB -0.663 68.161 68.868 -0.074 0.000 0.992 200 T HN 0.578 nan 8.240 nan 0.000 0.547 201 N N -0.037 118.621 118.700 -0.071 0.000 2.116 201 N HA 0.100 4.840 4.740 -0.000 0.000 0.230 201 N C 0.103 175.582 175.510 -0.052 0.000 1.326 201 N CA -0.715 52.303 53.050 -0.053 0.000 0.867 201 N CB 0.202 38.666 38.487 -0.040 0.000 1.174 201 N HN 0.519 nan 8.380 nan 0.000 0.506 202 K N 0.000 120.361 120.400 -0.065 0.000 2.780 202 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 202 K CA 0.000 56.251 56.287 -0.061 0.000 0.838 202 K CB 0.000 32.453 32.500 -0.078 0.000 1.064 202 K HN 0.000 nan 8.250 nan 0.000 0.543