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 1t4g_1_A DATA FIRST_RESID 5 DATA SEQUENCE LTDLPGVGPS TAEKLVEAGY IDFMKIATAT VGELTDIEGI SEKAAAKMIM DATA SEQUENCE GARDLCDLGF KSGIDLLKQR STVWKLSTSS SELDSVLGGG LESQSVTEFA DATA SEQUENCE GVFGSGKTQI MHQSCVNLQN PEFLFYDEEA VSKGEVAQPK AVYIDTEGTF DATA SEQUENCE RPERIMQMAE HAGIDGQTVL DNTFVARAYN SDMQMLFAEK IEDLIQEGNN DATA SEQUENCE IKLVVIDSLT STFRNEYTGR GKLAERQQKL GRHMATLNKL ADLFNCVVLV DATA SEQUENCE TNQVSXXXXX XXXXXXXXXX XXXXGHAATF RFFVRKGKGD KRVAKLYDSP DATA SEQUENCE HLPDAEAIFR ITEKGIQD 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.973 176.870 0.172 0.000 1.165 5 L CA 0.000 55.045 54.840 0.341 0.000 0.813 5 L CB 0.000 42.187 42.059 0.214 0.000 0.961 6 T N -3.264 111.363 114.554 0.122 0.000 3.051 6 T HA -0.107 4.243 4.350 -0.001 0.000 0.269 6 T C 1.105 175.834 174.700 0.049 0.000 1.127 6 T CA 1.221 63.359 62.100 0.064 0.000 1.107 6 T CB -0.230 68.669 68.868 0.051 0.000 0.898 6 T HN 0.152 nan 8.240 nan 0.000 0.517 7 D N 1.004 121.457 120.400 0.089 0.000 2.264 7 D HA 0.095 4.735 4.640 -0.001 0.000 0.208 7 D C 0.693 176.954 176.300 -0.065 0.000 0.966 7 D CA 0.343 54.374 54.000 0.051 0.000 0.864 7 D CB -0.046 40.851 40.800 0.162 0.000 0.933 7 D HN 0.451 nan 8.370 nan 0.000 0.499 8 L N 1.868 123.015 121.223 -0.126 0.000 2.380 8 L HA 0.172 4.511 4.340 -0.001 0.000 0.273 8 L C -2.110 174.696 176.870 -0.108 0.000 1.138 8 L CA -1.713 53.007 54.840 -0.200 0.000 0.832 8 L CB 0.378 42.291 42.059 -0.242 0.000 1.124 8 L HN -0.322 nan 8.230 nan 0.000 0.454 9 P HA -0.020 nan 4.420 nan 0.000 0.260 9 P C 0.774 178.039 177.300 -0.057 0.000 1.185 9 P CA 0.927 63.986 63.100 -0.068 0.000 0.763 9 P CB 0.608 32.267 31.700 -0.069 0.000 0.776 10 G N 1.791 110.567 108.800 -0.040 0.000 2.205 10 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.261 10 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.261 10 G C 0.120 175.003 174.900 -0.028 0.000 0.980 10 G CA -0.104 44.976 45.100 -0.033 0.000 0.632 10 G HN 0.524 nan 8.290 nan 0.000 0.533 11 V N 1.772 121.668 119.914 -0.030 0.000 2.385 11 V HA 0.656 4.775 4.120 -0.001 0.000 0.269 11 V C 1.160 177.253 176.094 -0.002 0.000 1.043 11 V CA 0.301 62.590 62.300 -0.017 0.000 0.906 11 V CB 0.891 32.705 31.823 -0.016 0.000 0.995 11 V HN 0.687 nan 8.190 nan 0.000 0.467 12 G N 5.251 114.052 108.800 0.001 0.000 2.753 12 G HA2 0.523 4.482 3.960 -0.001 0.000 0.285 12 G HA3 0.523 4.482 3.960 -0.001 0.000 0.285 12 G C -1.971 172.938 174.900 0.015 0.000 1.344 12 G CA -1.206 43.898 45.100 0.007 0.000 1.050 12 G HN 0.512 nan 8.290 nan 0.000 0.532 13 P HA -0.137 nan 4.420 nan 0.000 0.215 13 P C 2.339 179.650 177.300 0.018 0.000 1.157 13 P CA 2.430 65.542 63.100 0.019 0.000 0.868 13 P CB 0.105 31.814 31.700 0.016 0.000 0.788 14 S N -1.829 113.879 115.700 0.013 0.000 2.355 14 S HA -0.143 4.326 4.470 -0.001 0.000 0.222 14 S C 2.002 176.609 174.600 0.012 0.000 1.031 14 S CA 1.953 60.160 58.200 0.012 0.000 0.993 14 S CB -2.004 61.200 63.200 0.007 0.000 0.859 14 S HN 0.080 nan 8.310 nan 0.000 0.453 15 T N 2.774 117.333 114.554 0.008 0.000 2.759 15 T HA 0.043 4.392 4.350 -0.001 0.000 0.269 15 T C 2.186 176.897 174.700 0.017 0.000 1.042 15 T CA 1.408 63.510 62.100 0.004 0.000 1.140 15 T CB -0.851 68.014 68.868 -0.005 0.000 0.864 15 T HN 0.628 nan 8.240 nan 0.000 0.455 16 A N 1.360 124.197 122.820 0.028 0.000 1.940 16 A HA -0.157 4.163 4.320 -0.001 0.000 0.219 16 A C 2.194 179.808 177.584 0.050 0.000 1.176 16 A CA 1.747 53.813 52.037 0.048 0.000 0.631 16 A CB -0.540 18.492 19.000 0.053 0.000 0.814 16 A HN 0.559 nan 8.150 nan 0.000 0.446 17 E N -0.336 119.887 120.200 0.038 0.000 2.072 17 E HA -0.169 4.180 4.350 -0.001 0.000 0.191 17 E C 2.065 178.689 176.600 0.041 0.000 0.985 17 E CA 1.303 57.725 56.400 0.037 0.000 0.801 17 E CB -0.085 29.631 29.700 0.027 0.000 0.750 17 E HN 0.596 nan 8.360 nan 0.000 0.452 18 K N 0.349 120.769 120.400 0.034 0.000 2.057 18 K HA -0.118 4.201 4.320 -0.001 0.000 0.207 18 K C 2.193 178.826 176.600 0.055 0.000 1.049 18 K CA 0.889 57.196 56.287 0.034 0.000 0.931 18 K CB -0.076 32.433 32.500 0.015 0.000 0.714 18 K HN 0.122 nan 8.250 nan 0.000 0.440 19 L N 0.426 121.684 121.223 0.059 0.000 2.027 19 L HA -0.160 4.179 4.340 -0.001 0.000 0.206 19 L C 2.466 179.441 176.870 0.175 0.000 1.074 19 L CA 0.812 55.716 54.840 0.107 0.000 0.745 19 L CB -0.595 41.518 42.059 0.089 0.000 0.898 19 L HN 0.053 nan 8.230 nan 0.000 0.433 20 V N 0.010 119.997 119.914 0.122 0.000 2.490 20 V HA -0.290 3.829 4.120 -0.001 0.000 0.250 20 V C 2.352 178.498 176.094 0.086 0.000 1.061 20 V CA 2.226 64.588 62.300 0.103 0.000 1.064 20 V CB -0.193 31.672 31.823 0.070 0.000 0.670 20 V HN 0.573 nan 8.190 nan 0.000 0.461 21 E N -0.239 120.008 120.200 0.079 0.000 2.274 21 E HA -0.034 4.315 4.350 -0.001 0.000 0.194 21 E C 1.817 178.465 176.600 0.081 0.000 0.996 21 E CA 0.922 57.359 56.400 0.062 0.000 0.840 21 E CB -0.183 29.546 29.700 0.049 0.000 0.772 21 E HN 0.684 nan 8.360 nan 0.000 0.491 22 A N -0.236 122.664 122.820 0.134 0.000 2.275 22 A HA 0.332 4.652 4.320 -0.001 0.000 0.212 22 A C 1.572 179.269 177.584 0.188 0.000 1.201 22 A CA 0.743 52.893 52.037 0.188 0.000 0.843 22 A CB -0.138 19.015 19.000 0.256 0.000 0.873 22 A HN 0.433 nan 8.150 nan 0.000 0.492 23 G N -2.045 106.817 108.800 0.102 0.000 2.194 23 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.236 23 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.236 23 G C -0.063 174.759 174.900 -0.129 0.000 0.987 23 G CA 0.172 45.245 45.100 -0.044 0.000 0.635 23 G HN 0.426 nan 8.290 nan 0.000 0.520 24 Y N 1.341 121.672 120.300 0.053 0.000 2.650 24 Y HA 0.523 5.073 4.550 -0.001 0.000 0.343 24 Y C 1.862 177.805 175.900 0.073 0.000 1.078 24 Y CA -0.113 58.027 58.100 0.067 0.000 1.356 24 Y CB -0.001 38.496 38.460 0.062 0.000 1.204 24 Y HN 0.372 nan 8.280 nan 0.000 0.508 25 I N -1.842 118.809 120.570 0.135 0.000 3.939 25 I HA 0.202 4.371 4.170 -0.001 0.000 0.313 25 I C 0.233 176.399 176.117 0.083 0.000 1.274 25 I CA -0.054 61.307 61.300 0.101 0.000 1.301 25 I CB 0.378 38.407 38.000 0.048 0.000 1.105 25 I HN 0.242 nan 8.210 nan 0.000 0.427 26 D N 0.343 120.802 120.400 0.099 0.000 2.392 26 D HA 0.221 4.861 4.640 -0.001 0.000 0.246 26 D C 0.618 177.056 176.300 0.231 0.000 1.013 26 D CA -0.748 53.277 54.000 0.041 0.000 0.993 26 D CB 1.306 42.114 40.800 0.013 0.000 1.219 26 D HN 0.129 nan 8.370 nan 0.000 0.538 27 F N -0.551 119.423 119.950 0.041 0.000 2.146 27 F HA -0.157 4.369 4.527 -0.001 0.000 0.298 27 F C 2.504 178.316 175.800 0.021 0.000 1.096 27 F CA 0.281 58.300 58.000 0.032 0.000 1.275 27 F CB -0.066 38.944 39.000 0.016 0.000 1.008 27 F HN 0.063 nan 8.300 nan 0.000 0.480 28 M N 0.705 120.416 119.600 0.184 0.000 2.149 28 M HA -0.217 4.262 4.480 -0.001 0.000 0.261 28 M C 2.091 178.423 176.300 0.052 0.000 1.064 28 M CA 1.577 56.917 55.300 0.067 0.000 1.102 28 M CB -1.006 31.577 32.600 -0.029 0.000 1.369 28 M HN 0.076 nan 8.290 nan 0.000 0.408 29 K N 0.072 120.519 120.400 0.078 0.000 2.148 29 K HA -0.080 4.239 4.320 -0.001 0.000 0.204 29 K C 1.812 178.552 176.600 0.233 0.000 1.050 29 K CA 0.938 57.284 56.287 0.099 0.000 0.942 29 K CB 0.069 32.603 32.500 0.055 0.000 0.724 29 K HN 0.283 nan 8.250 nan 0.000 0.446 30 I N 0.412 121.131 120.570 0.249 0.000 2.333 30 I HA -0.137 4.032 4.170 -0.001 0.000 0.246 30 I C 2.379 178.545 176.117 0.080 0.000 1.106 30 I CA 0.780 62.193 61.300 0.188 0.000 1.411 30 I CB -0.268 37.815 38.000 0.140 0.000 1.082 30 I HN 0.160 nan 8.210 nan 0.000 0.420 31 A N 0.732 123.591 122.820 0.064 0.000 1.978 31 A HA -0.213 4.106 4.320 -0.001 0.000 0.220 31 A C 2.221 179.811 177.584 0.011 0.000 1.170 31 A CA 2.358 54.404 52.037 0.016 0.000 0.636 31 A CB -1.020 17.990 19.000 0.017 0.000 0.810 31 A HN 0.521 nan 8.150 nan 0.000 0.448 32 T N -3.230 111.341 114.554 0.030 0.000 3.122 32 T HA 0.620 4.970 4.350 -0.001 0.000 0.250 32 T C 0.517 175.243 174.700 0.043 0.000 1.067 32 T CA 0.354 62.465 62.100 0.017 0.000 0.966 32 T CB -0.236 68.631 68.868 -0.003 0.000 1.002 32 T HN 0.564 nan 8.240 nan 0.000 0.542 33 A N 2.101 124.965 122.820 0.074 0.000 2.286 33 A HA 0.652 4.972 4.320 -0.001 0.000 0.286 33 A C 0.775 178.381 177.584 0.038 0.000 1.097 33 A CA -0.502 51.595 52.037 0.100 0.000 0.821 33 A CB 0.410 19.510 19.000 0.166 0.000 1.076 33 A HN 0.577 nan 8.150 nan 0.000 0.490 34 T N -1.219 113.357 114.554 0.037 0.000 2.918 34 T HA 0.375 4.724 4.350 -0.001 0.000 0.283 34 T C 1.052 175.746 174.700 -0.010 0.000 1.001 34 T CA -0.169 61.938 62.100 0.011 0.000 1.041 34 T CB 0.973 69.851 68.868 0.017 0.000 1.028 34 T HN 0.453 nan 8.240 nan 0.000 0.511 35 V N 2.528 122.430 119.914 -0.020 0.000 2.469 35 V HA -0.044 4.075 4.120 -0.001 0.000 0.251 35 V C 2.841 178.915 176.094 -0.033 0.000 1.064 35 V CA 2.299 64.579 62.300 -0.034 0.000 1.066 35 V CB -1.552 30.253 31.823 -0.029 0.000 0.667 35 V HN 1.119 nan 8.190 nan 0.000 0.461 36 G N -0.040 108.751 108.800 -0.014 0.000 2.446 36 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.217 36 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.217 36 G C 1.386 176.282 174.900 -0.006 0.000 1.168 36 G CA 0.961 46.057 45.100 -0.007 0.000 0.771 36 G HN 0.588 nan 8.290 nan 0.000 0.551 37 E N 0.272 120.477 120.200 0.008 0.000 2.065 37 E HA -0.157 4.192 4.350 -0.001 0.000 0.201 37 E C 2.574 179.139 176.600 -0.059 0.000 1.016 37 E CA 1.114 57.534 56.400 0.033 0.000 0.818 37 E CB -0.306 29.462 29.700 0.112 0.000 0.749 37 E HN 0.429 nan 8.360 nan 0.000 0.453 38 L N 0.809 121.941 121.223 -0.151 0.000 2.044 38 L HA -0.115 4.224 4.340 -0.001 0.000 0.205 38 L C 2.973 179.768 176.870 -0.124 0.000 1.075 38 L CA 1.539 56.241 54.840 -0.231 0.000 0.747 38 L CB -1.150 40.759 42.059 -0.250 0.000 0.903 38 L HN 0.292 nan 8.230 nan 0.000 0.435 39 T N -3.628 110.879 114.554 -0.078 0.000 2.803 39 T HA -0.212 4.137 4.350 -0.001 0.000 0.269 39 T C 1.361 176.041 174.700 -0.034 0.000 1.052 39 T CA 1.382 63.452 62.100 -0.050 0.000 1.136 39 T CB -0.446 68.401 68.868 -0.035 0.000 0.864 39 T HN 0.232 nan 8.240 nan 0.000 0.467 40 D N 0.919 121.303 120.400 -0.026 0.000 2.378 40 D HA 0.070 4.709 4.640 -0.001 0.000 0.227 40 D C 1.516 177.815 176.300 -0.003 0.000 1.012 40 D CA 0.186 54.182 54.000 -0.006 0.000 0.905 40 D CB -0.031 40.776 40.800 0.011 0.000 0.895 40 D HN 0.397 nan 8.370 nan 0.000 0.532 41 I N 0.508 121.064 120.570 -0.023 0.000 3.111 41 I HA -0.080 4.089 4.170 -0.001 0.000 0.272 41 I C 0.320 176.433 176.117 -0.007 0.000 1.268 41 I CA 0.373 61.665 61.300 -0.014 0.000 1.467 41 I CB -1.081 36.888 38.000 -0.051 0.000 1.087 41 I HN -0.001 nan 8.210 nan 0.000 0.467 42 E N 1.188 121.380 120.200 -0.012 0.000 7.284 42 E HA -0.128 4.221 4.350 -0.001 0.000 0.335 42 E C 0.753 177.348 176.600 -0.009 0.000 0.856 42 E CA 0.883 57.279 56.400 -0.007 0.000 1.267 42 E CB -1.029 28.671 29.700 0.001 0.000 0.931 42 E HN 0.636 nan 8.360 nan 0.000 0.275 43 G N 3.093 111.886 108.800 -0.012 0.000 2.195 43 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.224 43 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.224 43 G C 0.037 174.925 174.900 -0.019 0.000 0.990 43 G CA -0.098 44.995 45.100 -0.011 0.000 0.639 43 G HN 0.623 nan 8.290 nan 0.000 0.514 44 I N 3.122 123.675 120.570 -0.027 0.000 2.328 44 I HA 0.423 4.592 4.170 -0.001 0.000 0.287 44 I C 1.188 177.282 176.117 -0.038 0.000 1.012 44 I CA -0.651 60.625 61.300 -0.040 0.000 1.195 44 I CB 0.588 38.550 38.000 -0.063 0.000 1.350 44 I HN 0.388 nan 8.210 nan 0.000 0.464 45 S N 5.783 121.463 115.700 -0.033 0.000 2.600 45 S HA 0.144 4.614 4.470 -0.001 0.000 0.265 45 S C 1.231 175.810 174.600 -0.035 0.000 1.325 45 S CA -0.436 57.746 58.200 -0.029 0.000 1.002 45 S CB 1.300 64.486 63.200 -0.024 0.000 0.921 45 S HN 0.621 nan 8.310 nan 0.000 0.554 46 E N 1.227 121.410 120.200 -0.029 0.000 2.208 46 E HA -0.145 4.204 4.350 -0.001 0.000 0.193 46 E C 1.559 178.140 176.600 -0.032 0.000 0.988 46 E CA 1.141 57.522 56.400 -0.031 0.000 0.828 46 E CB -0.388 29.298 29.700 -0.024 0.000 0.763 46 E HN 0.803 nan 8.360 nan 0.000 0.478 47 K N 0.618 121.001 120.400 -0.028 0.000 2.116 47 K HA 0.107 4.427 4.320 -0.001 0.000 0.203 47 K C 2.134 178.714 176.600 -0.034 0.000 1.052 47 K CA 0.988 57.259 56.287 -0.028 0.000 0.952 47 K CB -0.071 32.416 32.500 -0.023 0.000 0.729 47 K HN 0.142 nan 8.250 nan 0.000 0.446 48 A N 0.831 123.629 122.820 -0.036 0.000 1.930 48 A HA 0.034 4.353 4.320 -0.001 0.000 0.215 48 A C 2.264 179.816 177.584 -0.054 0.000 1.176 48 A CA 1.399 53.411 52.037 -0.042 0.000 0.632 48 A CB -0.625 18.351 19.000 -0.039 0.000 0.819 48 A HN 0.401 nan 8.150 nan 0.000 0.445 49 A N 0.123 122.908 122.820 -0.058 0.000 1.908 49 A HA 0.124 4.443 4.320 -0.001 0.000 0.218 49 A C 2.473 180.017 177.584 -0.066 0.000 1.181 49 A CA 2.117 54.110 52.037 -0.074 0.000 0.627 49 A CB -0.964 17.991 19.000 -0.076 0.000 0.818 49 A HN 1.026 nan 8.150 nan 0.000 0.445 50 A N -0.603 122.186 122.820 -0.052 0.000 1.930 50 A HA -0.126 4.194 4.320 -0.001 0.000 0.217 50 A C 2.125 179.678 177.584 -0.050 0.000 1.175 50 A CA 1.909 53.918 52.037 -0.046 0.000 0.627 50 A CB -0.379 18.599 19.000 -0.036 0.000 0.815 50 A HN 0.547 nan 8.150 nan 0.000 0.443 51 K N -0.200 120.169 120.400 -0.051 0.000 2.031 51 K HA -0.125 4.194 4.320 -0.001 0.000 0.205 51 K C 2.225 178.783 176.600 -0.070 0.000 1.049 51 K CA 1.682 57.937 56.287 -0.054 0.000 0.939 51 K CB -0.275 32.196 32.500 -0.048 0.000 0.717 51 K HN 0.691 nan 8.250 nan 0.000 0.438 52 M N -0.657 118.896 119.600 -0.078 0.000 2.229 52 M HA -0.057 4.422 4.480 -0.001 0.000 0.264 52 M C 1.741 177.978 176.300 -0.105 0.000 1.063 52 M CA 1.489 56.729 55.300 -0.100 0.000 1.114 52 M CB -0.392 32.152 32.600 -0.094 0.000 1.387 52 M HN 0.006 nan 8.290 nan 0.000 0.420 53 I N 0.934 121.455 120.570 -0.081 0.000 2.202 53 I HA -0.242 3.927 4.170 -0.001 0.000 0.242 53 I C 2.925 179.000 176.117 -0.071 0.000 1.091 53 I CA 1.662 62.922 61.300 -0.067 0.000 1.368 53 I CB -0.349 37.619 38.000 -0.053 0.000 1.058 53 I HN 0.453 nan 8.210 nan 0.000 0.410 54 M N 0.755 120.314 119.600 -0.068 0.000 2.159 54 M HA -0.139 4.340 4.480 -0.001 0.000 0.263 54 M C 2.108 178.360 176.300 -0.080 0.000 1.063 54 M CA 2.248 57.509 55.300 -0.065 0.000 1.110 54 M CB -0.431 32.137 32.600 -0.054 0.000 1.374 54 M HN 0.240 nan 8.290 nan 0.000 0.411 55 G N -0.468 108.271 108.800 -0.101 0.000 2.402 55 G HA2 -0.108 3.852 3.960 -0.001 0.000 0.216 55 G HA3 -0.108 3.852 3.960 -0.001 0.000 0.216 55 G C 1.499 176.288 174.900 -0.184 0.000 1.162 55 G CA 0.789 45.808 45.100 -0.135 0.000 0.777 55 G HN 0.627 nan 8.290 nan 0.000 0.539 56 A N 0.825 123.524 122.820 -0.203 0.000 1.930 56 A HA 0.034 4.353 4.320 -0.001 0.000 0.217 56 A C 2.427 179.953 177.584 -0.097 0.000 1.175 56 A CA 1.484 53.387 52.037 -0.223 0.000 0.627 56 A CB -0.342 18.570 19.000 -0.147 0.000 0.815 56 A HN 0.354 nan 8.150 nan 0.000 0.443 57 R N -0.071 120.384 120.500 -0.074 0.000 2.081 57 R HA -0.122 4.217 4.340 -0.001 0.000 0.235 57 R C 1.527 177.799 176.300 -0.047 0.000 1.131 57 R CA 1.538 57.608 56.100 -0.051 0.000 0.960 57 R CB -0.415 29.849 30.300 -0.059 0.000 0.856 57 R HN 0.505 nan 8.270 nan 0.000 0.436 58 D N 0.600 120.965 120.400 -0.058 0.000 2.117 58 D HA -0.116 4.523 4.640 -0.001 0.000 0.198 58 D C 1.885 178.169 176.300 -0.027 0.000 0.982 58 D CA 0.982 54.956 54.000 -0.042 0.000 0.828 58 D CB -0.089 40.683 40.800 -0.047 0.000 0.967 58 D HN 0.052 nan 8.370 nan 0.000 0.464 59 L N 0.448 121.646 121.223 -0.043 0.000 2.131 59 L HA -0.115 4.224 4.340 -0.001 0.000 0.210 59 L C 2.279 179.188 176.870 0.065 0.000 1.092 59 L CA 1.048 55.892 54.840 0.007 0.000 0.759 59 L CB -0.427 41.608 42.059 -0.040 0.000 0.903 59 L HN 0.098 nan 8.230 nan 0.000 0.435 60 C N -0.974 118.357 119.300 0.052 0.000 2.626 60 C HA 0.147 4.606 4.460 -0.001 0.000 0.266 60 C C 0.960 175.965 174.990 0.024 0.000 1.317 60 C CA -0.480 58.574 59.018 0.060 0.000 1.716 60 C CB -1.317 26.461 27.740 0.062 0.000 1.819 60 C HN 0.676 nan 8.230 nan 0.000 0.578 61 D N -0.091 120.314 120.400 0.009 0.000 2.705 61 D HA -0.161 4.479 4.640 -0.001 0.000 0.240 61 D C -0.649 175.639 176.300 -0.019 0.000 1.137 61 D CA 0.273 54.272 54.000 -0.002 0.000 0.677 61 D CB -0.963 39.843 40.800 0.011 0.000 1.049 61 D HN 0.211 nan 8.370 nan 0.000 0.427 62 L N 1.043 122.243 121.223 -0.039 0.000 2.466 62 L HA 0.618 4.957 4.340 -0.001 0.000 0.248 62 L C 1.444 178.241 176.870 -0.121 0.000 1.240 62 L CA 0.633 55.432 54.840 -0.068 0.000 1.180 62 L CB 0.503 42.523 42.059 -0.065 0.000 1.413 62 L HN 0.354 nan 8.230 nan 0.000 0.406 63 G N -0.616 108.110 108.800 -0.123 0.000 3.247 63 G HA2 0.492 4.451 3.960 -0.001 0.000 0.226 63 G HA3 0.492 4.451 3.960 -0.001 0.000 0.226 63 G C -0.866 173.899 174.900 -0.226 0.000 1.220 63 G CA -0.586 44.383 45.100 -0.218 0.000 0.875 63 G HN 0.010 nan 8.290 nan 0.000 0.606 64 F N 0.973 120.920 119.950 -0.004 0.000 2.412 64 F HA 0.495 5.022 4.527 -0.001 0.000 0.348 64 F C 0.880 176.678 175.800 -0.002 0.000 1.102 64 F CA 0.116 58.114 58.000 -0.004 0.000 1.196 64 F CB 1.322 40.320 39.000 -0.004 0.000 1.144 64 F HN -0.085 nan 8.300 nan 0.000 0.541 65 K N 1.485 121.999 120.400 0.190 0.000 2.435 65 K HA 0.738 5.058 4.320 -0.001 0.000 0.251 65 K C -0.981 175.672 176.600 0.089 0.000 0.954 65 K CA -0.890 55.460 56.287 0.105 0.000 0.820 65 K CB 2.420 34.957 32.500 0.061 0.000 1.292 65 K HN 0.738 nan 8.250 nan 0.000 0.436 66 S N -0.623 115.111 115.700 0.057 0.000 2.672 66 S HA 0.791 5.261 4.470 -0.001 0.000 0.271 66 S C 0.288 174.904 174.600 0.026 0.000 1.171 66 S CA -0.310 57.912 58.200 0.037 0.000 0.817 66 S CB 1.261 64.476 63.200 0.025 0.000 1.150 66 S HN 0.974 nan 8.310 nan 0.000 0.478 67 G N 1.204 110.015 108.800 0.018 0.000 2.582 67 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.288 67 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.288 67 G C 0.737 175.647 174.900 0.017 0.000 1.247 67 G CA 0.341 45.449 45.100 0.015 0.000 0.972 67 G HN 1.667 nan 8.290 nan 0.000 0.557 68 I N 0.655 121.235 120.570 0.017 0.000 2.399 68 I HA -0.156 4.013 4.170 -0.001 0.000 0.254 68 I C 2.089 178.219 176.117 0.021 0.000 1.146 68 I CA 2.517 63.828 61.300 0.018 0.000 1.412 68 I CB -0.259 37.752 38.000 0.018 0.000 1.076 68 I HN 0.476 nan 8.210 nan 0.000 0.432 69 D N 0.659 121.073 120.400 0.023 0.000 2.263 69 D HA -0.147 4.492 4.640 -0.001 0.000 0.208 69 D C 2.224 178.538 176.300 0.024 0.000 0.971 69 D CA 1.045 55.061 54.000 0.026 0.000 0.867 69 D CB -0.100 40.718 40.800 0.030 0.000 0.929 69 D HN 0.424 nan 8.370 nan 0.000 0.492 70 L N -0.041 121.196 121.223 0.022 0.000 2.093 70 L HA -0.084 4.255 4.340 -0.001 0.000 0.208 70 L C 2.399 179.277 176.870 0.014 0.000 1.085 70 L CA 0.538 55.389 54.840 0.018 0.000 0.755 70 L CB -0.272 41.797 42.059 0.016 0.000 0.904 70 L HN 0.049 nan 8.230 nan 0.000 0.435 71 L N -0.368 120.865 121.223 0.016 0.000 2.109 71 L HA -0.174 4.165 4.340 -0.001 0.000 0.207 71 L C 2.565 179.449 176.870 0.024 0.000 1.086 71 L CA 1.198 56.048 54.840 0.017 0.000 0.760 71 L CB -0.457 41.613 42.059 0.020 0.000 0.910 71 L HN 0.188 nan 8.230 nan 0.000 0.437 72 K N -0.199 120.216 120.400 0.026 0.000 2.103 72 K HA -0.257 4.062 4.320 -0.001 0.000 0.207 72 K C 2.164 178.783 176.600 0.033 0.000 1.048 72 K CA 1.449 57.756 56.287 0.033 0.000 0.930 72 K CB -0.132 32.387 32.500 0.031 0.000 0.716 72 K HN 0.105 nan 8.250 nan 0.000 0.444 73 Q N 1.417 121.232 119.800 0.024 0.000 2.050 73 Q HA -0.182 4.157 4.340 -0.001 0.000 0.202 73 Q C 1.973 177.983 176.000 0.018 0.000 0.980 73 Q CA 1.665 57.479 55.803 0.019 0.000 0.840 73 Q CB -0.148 28.595 28.738 0.010 0.000 0.898 73 Q HN 0.024 nan 8.270 nan 0.000 0.424 74 R N -0.420 120.086 120.500 0.011 0.000 2.189 74 R HA 0.087 4.427 4.340 -0.001 0.000 0.223 74 R C 1.736 178.052 176.300 0.027 0.000 1.092 74 R CA 1.530 57.631 56.100 0.001 0.000 0.989 74 R CB -0.518 29.772 30.300 -0.016 0.000 0.876 74 R HN 0.227 nan 8.270 nan 0.000 0.457 75 S N -0.798 114.930 115.700 0.046 0.000 2.607 75 S HA -0.050 4.419 4.470 -0.001 0.000 0.224 75 S C 1.292 175.957 174.600 0.109 0.000 0.969 75 S CA 1.006 59.252 58.200 0.078 0.000 0.927 75 S CB 0.047 63.292 63.200 0.075 0.000 0.772 75 S HN 0.670 nan 8.310 nan 0.000 0.533 76 T N -0.828 113.780 114.554 0.091 0.000 3.113 76 T HA 0.145 4.495 4.350 -0.001 0.000 0.256 76 T C 0.580 175.372 174.700 0.153 0.000 1.131 76 T CA 0.002 62.171 62.100 0.115 0.000 1.074 76 T CB -0.309 68.606 68.868 0.079 0.000 0.944 76 T HN 0.037 nan 8.240 nan 0.000 0.516 77 V N 4.507 124.486 119.914 0.109 0.000 2.455 77 V HA 0.319 4.439 4.120 -0.001 0.000 0.273 77 V C 0.271 176.462 176.094 0.161 0.000 1.045 77 V CA -1.274 61.061 62.300 0.059 0.000 0.976 77 V CB -0.185 31.636 31.823 -0.004 0.000 0.993 77 V HN 0.584 nan 8.190 nan 0.000 0.475 78 W N 4.438 125.792 121.300 0.090 0.000 2.578 78 W HA 0.792 5.452 4.660 -0.000 0.000 0.353 78 W C -0.912 175.677 176.519 0.117 0.000 1.088 78 W CA -1.375 56.057 57.345 0.145 0.000 1.235 78 W CB 1.160 30.689 29.460 0.115 0.000 1.362 78 W HN 0.360 nan 8.180 nan 0.000 0.592 79 K N 1.655 122.278 120.400 0.372 0.000 2.375 79 K HA 0.544 4.863 4.320 -0.001 0.000 0.249 79 K C -1.416 175.322 176.600 0.230 0.000 0.942 79 K CA -1.133 55.236 56.287 0.135 0.000 0.806 79 K CB 2.793 35.416 32.500 0.205 0.000 1.227 79 K HN 0.288 nan 8.250 nan 0.000 0.430 80 L N 1.416 122.676 121.223 0.062 0.000 2.295 80 L HA 0.345 4.684 4.340 -0.001 0.000 0.285 80 L C -0.118 176.732 176.870 -0.035 0.000 1.035 80 L CA 0.092 54.977 54.840 0.075 0.000 0.806 80 L CB 1.754 43.898 42.059 0.141 0.000 1.214 80 L HN 0.667 nan 8.230 nan 0.000 0.426 81 S N 1.572 117.166 115.700 -0.176 0.000 2.576 81 S HA 0.201 4.671 4.470 -0.001 0.000 0.276 81 S C 1.156 175.634 174.600 -0.203 0.000 1.339 81 S CA 0.230 58.321 58.200 -0.182 0.000 1.039 81 S CB 0.614 63.507 63.200 -0.512 0.000 0.902 81 S HN 0.863 nan 8.310 nan 0.000 0.516 82 T N 0.438 114.873 114.554 -0.198 0.000 3.040 82 T HA 0.250 4.599 4.350 -0.001 0.000 0.250 82 T C 0.816 175.364 174.700 -0.253 0.000 1.058 82 T CA 0.434 62.398 62.100 -0.226 0.000 0.988 82 T CB -0.208 68.496 68.868 -0.272 0.000 0.993 82 T HN 0.780 nan 8.240 nan 0.000 0.519 83 S N -0.320 115.195 115.700 -0.309 0.000 2.765 83 S HA -0.151 4.318 4.470 -0.001 0.000 0.266 83 S C 0.298 174.802 174.600 -0.161 0.000 1.302 83 S CA 0.839 58.882 58.200 -0.261 0.000 1.274 83 S CB -1.876 61.253 63.200 -0.119 0.000 1.559 83 S HN 0.940 nan 8.310 nan 0.000 0.658 84 S N 0.441 116.031 115.700 -0.182 0.000 2.449 84 S HA 0.682 5.151 4.470 -0.001 0.000 0.310 84 S C 1.046 175.598 174.600 -0.079 0.000 1.096 84 S CA 0.155 58.281 58.200 -0.122 0.000 1.095 84 S CB 1.670 64.728 63.200 -0.237 0.000 1.007 84 S HN 0.249 nan 8.310 nan 0.000 0.474 85 S N 3.849 119.534 115.700 -0.026 0.000 2.348 85 S HA -0.096 4.373 4.470 -0.001 0.000 0.221 85 S C 1.712 176.314 174.600 0.004 0.000 1.033 85 S CA 1.231 59.424 58.200 -0.011 0.000 1.010 85 S CB -0.398 62.806 63.200 0.006 0.000 0.891 85 S HN 0.868 nan 8.310 nan 0.000 0.442 86 E N 0.515 120.734 120.200 0.033 0.000 2.118 86 E HA -0.165 4.184 4.350 -0.001 0.000 0.195 86 E C 2.090 178.725 176.600 0.059 0.000 0.992 86 E CA 0.895 57.331 56.400 0.060 0.000 0.804 86 E CB -0.264 29.498 29.700 0.103 0.000 0.741 86 E HN 0.230 nan 8.360 nan 0.000 0.458 87 L N 1.768 122.995 121.223 0.007 0.000 2.027 87 L HA -0.153 4.187 4.340 -0.001 0.000 0.206 87 L C 1.581 178.460 176.870 0.015 0.000 1.074 87 L CA 1.878 56.701 54.840 -0.028 0.000 0.745 87 L CB -0.441 41.467 42.059 -0.252 0.000 0.898 87 L HN -0.066 nan 8.230 nan 0.000 0.433 88 D N -1.302 119.089 120.400 -0.014 0.000 2.149 88 D HA -0.188 4.452 4.640 -0.001 0.000 0.198 88 D C 2.395 178.717 176.300 0.036 0.000 0.990 88 D CA 1.412 55.425 54.000 0.021 0.000 0.839 88 D CB -0.134 40.677 40.800 0.020 0.000 0.948 88 D HN 0.365 nan 8.370 nan 0.000 0.460 89 S N -0.438 115.279 115.700 0.028 0.000 2.355 89 S HA -0.101 4.368 4.470 -0.001 0.000 0.222 89 S C 2.086 176.718 174.600 0.054 0.000 1.031 89 S CA 0.726 58.943 58.200 0.029 0.000 0.993 89 S CB -0.279 62.935 63.200 0.024 0.000 0.859 89 S HN 0.045 nan 8.310 nan 0.000 0.453 90 V N 1.755 121.724 119.914 0.090 0.000 2.594 90 V HA -0.074 4.045 4.120 -0.001 0.000 0.253 90 V C 2.045 178.218 176.094 0.132 0.000 1.069 90 V CA 1.448 63.821 62.300 0.122 0.000 1.082 90 V CB -0.544 31.404 31.823 0.208 0.000 0.680 90 V HN 0.479 nan 8.190 nan 0.000 0.469 91 L N -0.017 121.296 121.223 0.150 0.000 2.558 91 L HA 0.266 4.605 4.340 -0.001 0.000 0.225 91 L C 1.655 178.583 176.870 0.098 0.000 1.128 91 L CA 0.814 55.737 54.840 0.138 0.000 0.868 91 L CB -0.338 41.783 42.059 0.105 0.000 1.006 91 L HN 0.512 nan 8.230 nan 0.000 0.454 92 G N -0.221 108.622 108.800 0.071 0.000 2.176 92 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.252 92 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.252 92 G C 0.746 175.697 174.900 0.084 0.000 1.024 92 G CA 0.228 45.373 45.100 0.074 0.000 0.755 92 G HN 0.615 nan 8.290 nan 0.000 0.507 93 G N -2.410 106.425 108.800 0.059 0.000 3.465 93 G HA2 0.558 4.517 3.960 -0.001 0.000 0.196 93 G HA3 0.558 4.517 3.960 -0.001 0.000 0.196 93 G C 1.312 176.307 174.900 0.159 0.000 1.170 93 G CA 1.153 46.286 45.100 0.056 0.000 0.887 93 G HN 2.695 nan 8.290 nan 0.000 0.444 94 G N -0.818 108.062 108.800 0.133 0.000 2.327 94 G HA2 0.508 4.468 3.960 -0.001 0.000 0.291 94 G HA3 0.508 4.468 3.960 -0.001 0.000 0.291 94 G C -1.082 173.805 174.900 -0.023 0.000 1.290 94 G CA -0.422 44.747 45.100 0.116 0.000 0.857 94 G HN 0.917 nan 8.290 nan 0.000 0.520 95 L N 1.258 122.438 121.223 -0.071 0.000 2.477 95 L HA 0.246 4.586 4.340 -0.001 0.000 0.272 95 L C 0.738 177.427 176.870 -0.302 0.000 1.157 95 L CA 0.073 54.797 54.840 -0.194 0.000 0.889 95 L CB 0.300 42.288 42.059 -0.118 0.000 1.158 95 L HN 0.444 nan 8.230 nan 0.000 0.473 96 E N 2.133 122.083 120.200 -0.417 0.000 2.313 96 E HA 0.172 4.522 4.350 -0.001 0.000 0.276 96 E C -0.031 176.300 176.600 -0.448 0.000 1.031 96 E CA -0.391 55.782 56.400 -0.379 0.000 0.857 96 E CB 1.204 30.757 29.700 -0.245 0.000 1.040 96 E HN 0.686 nan 8.360 nan 0.000 0.408 97 S N 2.641 117.946 115.700 -0.658 0.000 2.614 97 S HA 0.050 4.519 4.470 -0.001 0.000 0.265 97 S C 0.424 174.852 174.600 -0.286 0.000 1.303 97 S CA -0.481 57.315 58.200 -0.674 0.000 1.000 97 S CB 1.122 63.614 63.200 -1.179 0.000 0.935 97 S HN 0.732 nan 8.310 nan 0.000 0.551 98 Q N -1.015 118.693 119.800 -0.153 0.000 2.460 98 Q HA -0.147 4.193 4.340 -0.001 0.000 0.248 98 Q C -0.514 175.471 176.000 -0.026 0.000 0.847 98 Q CA 1.081 56.847 55.803 -0.061 0.000 1.214 98 Q CB -2.079 26.630 28.738 -0.049 0.000 1.523 98 Q HN 0.718 nan 8.270 nan 0.000 0.602 99 S N -1.079 114.607 115.700 -0.024 0.000 2.607 99 S HA 0.673 5.142 4.470 -0.001 0.000 0.273 99 S C -0.804 173.818 174.600 0.037 0.000 1.148 99 S CA -0.653 57.580 58.200 0.055 0.000 0.833 99 S CB 2.621 65.952 63.200 0.217 0.000 1.130 99 S HN 0.065 nan 8.310 nan 0.000 0.470 100 V N 2.020 121.983 119.914 0.082 0.000 2.417 100 V HA 0.563 4.682 4.120 -0.001 0.000 0.291 100 V C -0.348 175.815 176.094 0.115 0.000 1.024 100 V CA -0.338 61.997 62.300 0.059 0.000 0.861 100 V CB 1.611 33.455 31.823 0.035 0.000 0.985 100 V HN 0.921 nan 8.190 nan 0.000 0.436 101 T N 4.669 119.266 114.554 0.072 0.000 2.792 101 T HA 0.388 4.737 4.350 -0.001 0.000 0.280 101 T C -0.424 174.310 174.700 0.056 0.000 0.990 101 T CA -0.380 61.760 62.100 0.067 0.000 0.960 101 T CB 1.319 70.168 68.868 -0.030 0.000 0.939 101 T HN 0.811 nan 8.240 nan 0.000 0.439 102 E N 2.846 123.059 120.200 0.021 0.000 2.166 102 E HA 0.417 4.766 4.350 -0.001 0.000 0.275 102 E C -1.328 175.269 176.600 -0.005 0.000 0.941 102 E CA -0.694 55.752 56.400 0.077 0.000 0.784 102 E CB 0.694 30.475 29.700 0.134 0.000 1.115 102 E HN 0.436 nan 8.360 nan 0.000 0.399 103 F N 3.221 123.291 119.950 0.200 0.000 2.308 103 F HA 0.455 4.982 4.527 -0.001 0.000 0.370 103 F C 0.356 176.272 175.800 0.193 0.000 1.100 103 F CA -0.430 57.687 58.000 0.195 0.000 1.108 103 F CB 1.539 40.573 39.000 0.056 0.000 1.293 103 F HN 0.476 nan 8.300 nan 0.000 0.478 104 A N 2.489 125.532 122.820 0.371 0.000 2.306 104 A HA 0.966 5.286 4.320 -0.001 0.000 0.330 104 A C 0.087 177.825 177.584 0.257 0.000 1.146 104 A CA -0.145 52.096 52.037 0.340 0.000 0.827 104 A CB 1.091 20.346 19.000 0.424 0.000 1.178 104 A HN 0.935 nan 8.150 nan 0.000 0.490 105 G N -0.945 107.952 108.800 0.162 0.000 2.355 105 G HA2 0.600 4.559 3.960 -0.001 0.000 0.296 105 G HA3 0.600 4.559 3.960 -0.001 0.000 0.296 105 G C -0.486 174.394 174.900 -0.032 0.000 1.507 105 G CA 0.002 45.054 45.100 -0.080 0.000 0.823 105 G HN 1.957 nan 8.290 nan 0.000 0.569 106 V N -1.063 118.809 119.914 -0.070 0.000 3.432 106 V HA 0.621 4.740 4.120 -0.001 0.000 0.304 106 V C 0.710 176.790 176.094 -0.023 0.000 1.107 106 V CA -0.684 61.606 62.300 -0.016 0.000 1.153 106 V CB 0.020 31.895 31.823 0.086 0.000 1.072 106 V HN 0.643 nan 8.190 nan 0.000 0.485 107 F N 2.102 122.089 119.950 0.062 0.000 2.623 107 F HA 0.421 4.948 4.527 -0.001 0.000 0.386 107 F C 1.752 177.568 175.800 0.025 0.000 1.068 107 F CA 1.705 59.734 58.000 0.049 0.000 1.265 107 F CB -0.465 38.563 39.000 0.046 0.000 1.026 107 F HN 1.127 nan 8.300 nan 0.000 0.568 108 G N 1.316 110.236 108.800 0.200 0.000 2.155 108 G HA2 -0.382 3.578 3.960 -0.001 0.000 0.257 108 G HA3 -0.382 3.578 3.960 -0.001 0.000 0.257 108 G C 1.196 176.124 174.900 0.047 0.000 0.983 108 G CA 0.699 45.863 45.100 0.106 0.000 0.676 108 G HN 0.920 nan 8.290 nan 0.000 0.528 109 S N -1.003 114.715 115.700 0.030 0.000 2.481 109 S HA 0.369 4.838 4.470 -0.001 0.000 0.231 109 S C 2.127 176.727 174.600 -0.001 0.000 0.996 109 S CA 1.418 59.607 58.200 -0.017 0.000 0.942 109 S CB 0.147 63.308 63.200 -0.065 0.000 0.768 109 S HN 2.344 nan 8.310 nan 0.000 0.520 110 G N 1.044 109.857 108.800 0.023 0.000 2.183 110 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.168 110 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.168 110 G C 0.698 175.607 174.900 0.016 0.000 1.008 110 G CA 0.107 45.225 45.100 0.030 0.000 0.677 110 G HN 0.446 nan 8.290 nan 0.000 0.498 111 K N 0.002 120.422 120.400 0.033 0.000 2.020 111 K HA -0.125 4.195 4.320 -0.001 0.000 0.212 111 K C 2.480 179.100 176.600 0.033 0.000 1.050 111 K CA 2.050 58.357 56.287 0.033 0.000 0.929 111 K CB -0.410 32.148 32.500 0.096 0.000 0.714 111 K HN 0.314 nan 8.250 nan 0.000 0.443 112 T N 1.433 116.042 114.554 0.093 0.000 2.788 112 T HA -0.118 4.231 4.350 -0.001 0.000 0.268 112 T C 1.867 176.686 174.700 0.198 0.000 1.044 112 T CA 1.001 63.217 62.100 0.193 0.000 1.139 112 T CB -0.088 68.891 68.868 0.185 0.000 0.867 112 T HN 0.184 nan 8.240 nan 0.000 0.454 113 Q N 0.656 120.484 119.800 0.048 0.000 2.096 113 Q HA -0.002 4.337 4.340 -0.001 0.000 0.204 113 Q C 2.416 178.426 176.000 0.017 0.000 0.982 113 Q CA 1.237 57.042 55.803 0.003 0.000 0.850 113 Q CB -0.601 28.125 28.738 -0.019 0.000 0.901 113 Q HN 0.556 nan 8.270 nan 0.000 0.422 114 I N 0.232 120.749 120.570 -0.087 0.000 2.286 114 I HA -0.275 3.894 4.170 -0.001 0.000 0.248 114 I C 2.189 178.222 176.117 -0.141 0.000 1.115 114 I CA 0.784 61.933 61.300 -0.251 0.000 1.392 114 I CB -0.275 37.340 38.000 -0.641 0.000 1.065 114 I HN 0.175 nan 8.210 nan 0.000 0.418 115 M N -0.239 119.347 119.600 -0.022 0.000 2.117 115 M HA -0.214 4.266 4.480 -0.001 0.000 0.262 115 M C 2.344 178.752 176.300 0.180 0.000 1.065 115 M CA 1.970 57.289 55.300 0.032 0.000 1.114 115 M CB -1.666 30.946 32.600 0.021 0.000 1.361 115 M HN 0.249 nan 8.290 nan 0.000 0.408 116 H N -0.471 118.707 119.070 0.181 0.000 2.326 116 H HA -0.143 4.413 4.556 -0.001 0.000 0.301 116 H C 2.164 177.540 175.328 0.080 0.000 1.081 116 H CA 1.907 58.050 56.048 0.158 0.000 1.334 116 H CB -0.272 29.504 29.762 0.024 0.000 1.385 116 H HN 0.315 nan 8.280 nan 0.000 0.504 117 Q N 0.369 120.257 119.800 0.146 0.000 2.135 117 Q HA -0.127 4.213 4.340 -0.001 0.000 0.204 117 Q C 2.262 178.300 176.000 0.064 0.000 0.981 117 Q CA 1.929 57.776 55.803 0.072 0.000 0.856 117 Q CB -0.197 28.537 28.738 -0.005 0.000 0.902 117 Q HN 0.313 nan 8.270 nan 0.000 0.425 118 S N -1.023 114.697 115.700 0.034 0.000 2.382 118 S HA -0.153 4.316 4.470 -0.001 0.000 0.228 118 S C 2.028 176.680 174.600 0.086 0.000 1.027 118 S CA 1.078 59.300 58.200 0.038 0.000 0.991 118 S CB -0.561 62.638 63.200 -0.002 0.000 0.823 118 S HN 0.550 nan 8.310 nan 0.000 0.469 119 C N 0.992 120.356 119.300 0.105 0.000 2.425 119 C HA -0.001 4.459 4.460 -0.001 0.000 0.277 119 C C 2.641 177.690 174.990 0.098 0.000 1.280 119 C CA 0.388 59.477 59.018 0.119 0.000 1.744 119 C CB -1.260 26.582 27.740 0.171 0.000 1.989 119 C HN 0.407 nan 8.230 nan 0.000 0.491 120 V N 1.658 121.632 119.914 0.101 0.000 2.323 120 V HA -0.159 3.960 4.120 -0.001 0.000 0.244 120 V C 2.116 178.266 176.094 0.093 0.000 1.041 120 V CA 2.032 64.383 62.300 0.085 0.000 1.025 120 V CB -0.719 31.160 31.823 0.093 0.000 0.656 120 V HN 0.475 nan 8.190 nan 0.000 0.451 121 N N 0.168 118.960 118.700 0.153 0.000 2.289 121 N HA -0.112 4.627 4.740 -0.001 0.000 0.184 121 N C 1.707 177.318 175.510 0.169 0.000 1.016 121 N CA 0.914 54.124 53.050 0.268 0.000 0.872 121 N CB -0.469 38.209 38.487 0.318 0.000 0.973 121 N HN 0.357 nan 8.380 nan 0.000 0.433 122 L N 0.518 121.809 121.223 0.113 0.000 2.191 122 L HA -0.141 4.198 4.340 -0.001 0.000 0.212 122 L C 1.071 177.944 176.870 0.005 0.000 1.103 122 L CA 1.299 56.183 54.840 0.075 0.000 0.769 122 L CB -0.050 42.058 42.059 0.082 0.000 0.908 122 L HN 0.207 nan 8.230 nan 0.000 0.438 123 Q N -0.632 119.165 119.800 -0.005 0.000 2.403 123 Q HA 0.050 4.389 4.340 -0.001 0.000 0.203 123 Q C 0.204 176.148 176.000 -0.094 0.000 0.932 123 Q CA 0.160 55.935 55.803 -0.047 0.000 0.945 123 Q CB -0.303 28.412 28.738 -0.038 0.000 1.045 123 Q HN 0.314 nan 8.270 nan 0.000 0.511 124 N N 1.831 120.453 118.700 -0.130 0.000 2.546 124 N HA 0.111 4.850 4.740 -0.001 0.000 0.238 124 N C -1.889 173.500 175.510 -0.202 0.000 0.984 124 N CA -1.980 50.905 53.050 -0.275 0.000 0.935 124 N CB 1.486 39.581 38.487 -0.653 0.000 1.122 124 N HN -0.144 nan 8.380 nan 0.000 0.510 125 P HA -0.156 nan 4.420 nan 0.000 0.218 125 P C 0.456 177.737 177.300 -0.032 0.000 1.146 125 P CA 1.164 64.222 63.100 -0.070 0.000 0.813 125 P CB 0.576 32.245 31.700 -0.051 0.000 0.778 126 E N -1.227 118.927 120.200 -0.077 0.000 2.482 126 E HA 0.025 4.374 4.350 -0.001 0.000 0.196 126 E C 1.515 178.242 176.600 0.212 0.000 1.047 126 E CA 0.362 56.787 56.400 0.042 0.000 0.869 126 E CB -0.431 29.277 29.700 0.012 0.000 0.836 126 E HN 0.524 nan 8.360 nan 0.000 0.520 127 F N -0.017 119.831 119.950 -0.170 0.000 2.727 127 F HA 0.121 4.648 4.527 -0.000 0.000 0.302 127 F C 0.239 175.648 175.800 -0.651 0.000 1.097 127 F CA -0.526 57.241 58.000 -0.388 0.000 1.330 127 F CB 0.674 39.568 39.000 -0.176 0.000 1.084 127 F HN -0.143 nan 8.300 nan 0.000 0.578 128 L N 1.018 122.101 121.223 -0.233 0.000 2.295 128 L HA 0.292 4.631 4.340 -0.001 0.000 0.281 128 L C -0.796 176.098 176.870 0.039 0.000 1.018 128 L CA -0.282 54.516 54.840 -0.069 0.000 0.841 128 L CB 0.369 42.417 42.059 -0.019 0.000 1.218 128 L HN -0.149 nan 8.230 nan 0.000 0.424 129 F N 4.568 124.742 119.950 0.374 0.000 2.411 129 F HA 0.603 5.129 4.527 -0.001 0.000 0.355 129 F C 0.091 176.107 175.800 0.359 0.000 1.117 129 F CA -1.023 57.117 58.000 0.232 0.000 1.139 129 F CB 0.267 39.358 39.000 0.152 0.000 1.120 129 F HN 0.398 nan 8.300 nan 0.000 0.493 130 Y N -0.899 119.593 120.300 0.319 0.000 2.656 130 Y HA 0.511 5.060 4.550 -0.002 0.000 0.334 130 Y C -1.521 174.476 175.900 0.163 0.000 1.179 130 Y CA -1.836 56.411 58.100 0.244 0.000 1.050 130 Y CB 0.985 39.579 38.460 0.223 0.000 1.308 130 Y HN 0.366 nan 8.280 nan 0.000 0.456 131 D N 1.578 122.162 120.400 0.306 0.000 2.380 131 D HA 0.161 4.801 4.640 -0.001 0.000 0.230 131 D C 0.207 176.668 176.300 0.268 0.000 1.154 131 D CA -0.053 54.053 54.000 0.177 0.000 0.859 131 D CB 1.012 41.900 40.800 0.147 0.000 1.045 131 D HN 0.769 nan 8.370 nan 0.000 0.495 132 E N 2.135 122.445 120.200 0.184 0.000 2.501 132 E HA -0.190 4.159 4.350 -0.001 0.000 0.203 132 E C 0.680 177.377 176.600 0.162 0.000 1.072 132 E CA 0.545 57.095 56.400 0.251 0.000 0.885 132 E CB 0.401 30.184 29.700 0.137 0.000 0.813 132 E HN 0.433 nan 8.360 nan 0.000 0.556 133 E N -0.252 120.023 120.200 0.124 0.000 2.340 133 E HA 0.056 4.406 4.350 -0.001 0.000 0.194 133 E C 1.362 178.016 176.600 0.089 0.000 0.996 133 E CA 0.681 57.134 56.400 0.087 0.000 0.869 133 E CB 0.342 30.082 29.700 0.066 0.000 0.835 133 E HN 0.229 nan 8.360 nan 0.000 0.493 134 A N -0.708 122.182 122.820 0.116 0.000 2.192 134 A HA 0.301 4.621 4.320 -0.001 0.000 0.208 134 A C 0.111 177.757 177.584 0.103 0.000 1.220 134 A CA -0.076 52.022 52.037 0.102 0.000 0.900 134 A CB 0.968 20.032 19.000 0.107 0.000 0.937 134 A HN 0.017 nan 8.150 nan 0.000 0.487 135 V N 2.182 122.181 119.914 0.142 0.000 2.409 135 V HA 0.385 4.504 4.120 -0.001 0.000 0.290 135 V C 0.123 176.221 176.094 0.006 0.000 1.017 135 V CA -0.444 61.882 62.300 0.042 0.000 0.841 135 V CB 1.319 33.136 31.823 -0.010 0.000 1.003 135 V HN 0.492 nan 8.190 nan 0.000 0.426 136 S N 4.146 119.817 115.700 -0.048 0.000 2.592 136 S HA 0.344 4.813 4.470 -0.001 0.000 0.271 136 S C 0.941 175.469 174.600 -0.120 0.000 1.326 136 S CA -0.585 57.598 58.200 -0.028 0.000 1.024 136 S CB 1.215 64.403 63.200 -0.021 0.000 0.921 136 S HN 0.664 nan 8.310 nan 0.000 0.527 137 K N 1.679 122.062 120.400 -0.028 0.000 2.103 137 K HA -0.081 4.238 4.320 -0.001 0.000 0.207 137 K C 2.262 178.794 176.600 -0.112 0.000 1.048 137 K CA 1.380 57.638 56.287 -0.048 0.000 0.930 137 K CB -0.895 31.621 32.500 0.027 0.000 0.716 137 K HN 0.838 nan 8.250 nan 0.000 0.444 138 G N 1.369 110.120 108.800 -0.081 0.000 2.432 138 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.219 138 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.219 138 G C 1.336 176.168 174.900 -0.114 0.000 1.135 138 G CA 0.794 45.846 45.100 -0.080 0.000 0.767 138 G HN 0.415 nan 8.290 nan 0.000 0.550 139 E N 0.251 120.363 120.200 -0.148 0.000 2.150 139 E HA -0.087 4.262 4.350 -0.001 0.000 0.193 139 E C 2.123 178.572 176.600 -0.251 0.000 0.985 139 E CA 1.279 57.580 56.400 -0.165 0.000 0.814 139 E CB 0.004 29.608 29.700 -0.161 0.000 0.752 139 E HN 0.397 nan 8.360 nan 0.000 0.466 140 V N -1.753 117.942 119.914 -0.364 0.000 3.342 140 V HA 0.514 4.634 4.120 -0.001 0.000 0.322 140 V C 0.407 176.329 176.094 -0.286 0.000 1.370 140 V CA -0.091 61.938 62.300 -0.452 0.000 1.170 140 V CB 0.000 31.387 31.823 -0.727 0.000 1.101 140 V HN 0.221 nan 8.190 nan 0.000 0.442 141 A N 0.013 122.720 122.820 -0.188 0.000 2.354 141 A HA 0.568 4.887 4.320 -0.001 0.000 0.269 141 A C 0.733 178.257 177.584 -0.100 0.000 1.109 141 A CA -0.140 51.823 52.037 -0.123 0.000 0.800 141 A CB 0.235 19.182 19.000 -0.088 0.000 1.045 141 A HN 0.650 nan 8.150 nan 0.000 0.489 142 Q N -0.427 119.325 119.800 -0.081 0.000 2.435 142 Q HA -0.134 4.205 4.340 -0.001 0.000 0.312 142 Q C -2.167 173.798 176.000 -0.058 0.000 1.333 142 Q CA 0.588 56.355 55.803 -0.061 0.000 0.883 142 Q CB -1.604 27.107 28.738 -0.044 0.000 1.170 142 Q HN 0.726 nan 8.270 nan 0.000 0.443 143 P HA 0.105 nan 4.420 nan 0.000 0.271 143 P C -0.400 176.890 177.300 -0.017 0.000 1.218 143 P CA 0.388 63.448 63.100 -0.066 0.000 0.780 143 P CB 0.916 32.542 31.700 -0.122 0.000 0.901 144 K N 1.007 121.425 120.400 0.029 0.000 2.443 144 K HA 0.772 5.091 4.320 -0.001 0.000 0.251 144 K C -0.745 175.920 176.600 0.109 0.000 0.972 144 K CA -0.907 55.422 56.287 0.070 0.000 0.833 144 K CB 2.536 35.133 32.500 0.161 0.000 1.317 144 K HN 0.492 nan 8.250 nan 0.000 0.441 145 A N 1.071 123.960 122.820 0.116 0.000 2.354 145 A HA 0.754 5.074 4.320 -0.001 0.000 0.321 145 A C -1.180 176.513 177.584 0.181 0.000 1.125 145 A CA -0.683 51.430 52.037 0.127 0.000 0.799 145 A CB 1.379 20.440 19.000 0.102 0.000 1.293 145 A HN 0.341 nan 8.150 nan 0.000 0.452 146 V N 1.058 121.049 119.914 0.128 0.000 2.531 146 V HA 0.336 4.455 4.120 -0.001 0.000 0.301 146 V C -1.408 174.721 176.094 0.059 0.000 1.034 146 V CA -0.268 62.098 62.300 0.110 0.000 0.865 146 V CB 1.367 33.213 31.823 0.037 0.000 0.995 146 V HN 0.802 nan 8.190 nan 0.000 0.424 147 Y N 5.396 125.636 120.300 -0.100 0.000 2.464 147 Y HA 0.585 5.134 4.550 -0.001 0.000 0.326 147 Y C -0.026 175.773 175.900 -0.169 0.000 0.969 147 Y CA -0.656 57.366 58.100 -0.130 0.000 1.270 147 Y CB 1.195 39.522 38.460 -0.222 0.000 1.103 147 Y HN 0.561 nan 8.280 nan 0.000 0.491 148 I N 5.558 126.144 120.570 0.027 0.000 2.281 148 I HA 0.086 4.255 4.170 -0.001 0.000 0.293 148 I C -0.505 175.691 176.117 0.131 0.000 1.085 148 I CA -0.145 61.168 61.300 0.021 0.000 1.257 148 I CB 0.384 38.418 38.000 0.056 0.000 1.430 148 I HN 0.572 nan 8.210 nan 0.000 0.489 149 D N 4.478 124.971 120.400 0.156 0.000 2.396 149 D HA 0.083 4.722 4.640 -0.001 0.000 0.225 149 D C 0.712 177.047 176.300 0.058 0.000 1.121 149 D CA -0.012 54.109 54.000 0.203 0.000 0.853 149 D CB 1.358 42.251 40.800 0.155 0.000 1.043 149 D HN 0.384 nan 8.370 nan 0.000 0.500 150 T N 2.484 117.089 114.554 0.085 0.000 3.040 150 T HA 0.048 4.398 4.350 -0.001 0.000 0.250 150 T C 0.967 175.681 174.700 0.023 0.000 1.058 150 T CA 0.346 62.464 62.100 0.030 0.000 0.988 150 T CB 0.205 69.115 68.868 0.070 0.000 0.993 150 T HN 0.325 nan 8.240 nan 0.000 0.519 151 E N 0.253 120.494 120.200 0.068 0.000 2.340 151 E HA 0.248 4.597 4.350 -0.001 0.000 0.198 151 E C 1.497 178.132 176.600 0.058 0.000 0.961 151 E CA 0.669 57.117 56.400 0.080 0.000 0.905 151 E CB 0.305 30.079 29.700 0.124 0.000 0.884 151 E HN 0.466 nan 8.360 nan 0.000 0.491 152 G N 2.082 110.910 108.800 0.046 0.000 2.132 152 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.228 152 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.228 152 G C 0.758 175.706 174.900 0.079 0.000 1.000 152 G CA 0.744 45.867 45.100 0.039 0.000 0.693 152 G HN 0.293 nan 8.290 nan 0.000 0.515 153 T N -2.154 112.471 114.554 0.118 0.000 3.176 153 T HA 0.517 4.866 4.350 -0.001 0.000 0.263 153 T C 0.522 175.305 174.700 0.138 0.000 1.021 153 T CA -0.293 61.873 62.100 0.111 0.000 0.905 153 T CB 0.193 69.131 68.868 0.117 0.000 1.057 153 T HN 0.747 nan 8.240 nan 0.000 0.558 154 F N 3.375 123.313 119.950 -0.020 0.000 2.495 154 F HA 0.510 5.036 4.527 -0.001 0.000 0.365 154 F C 0.173 175.985 175.800 0.021 0.000 1.090 154 F CA -0.944 56.984 58.000 -0.120 0.000 1.235 154 F CB 0.512 39.261 39.000 -0.419 0.000 1.119 154 F HN -0.090 nan 8.300 nan 0.000 0.562 155 R N 8.010 128.159 120.500 -0.585 0.000 2.467 155 R HA 0.212 4.552 4.340 -0.001 0.000 0.299 155 R C -2.112 173.831 176.300 -0.595 0.000 1.120 155 R CA -1.743 54.086 56.100 -0.453 0.000 0.940 155 R CB 1.285 31.389 30.300 -0.328 0.000 1.161 155 R HN 0.414 nan 8.270 nan 0.000 0.506 156 P HA -0.141 nan 4.420 nan 0.000 0.220 156 P C 0.238 177.458 177.300 -0.133 0.000 1.148 156 P CA 1.188 64.163 63.100 -0.207 0.000 0.803 156 P CB 0.612 32.325 31.700 0.021 0.000 0.782 157 E N 0.072 120.195 120.200 -0.127 0.000 2.106 157 E HA -0.172 4.178 4.350 -0.001 0.000 0.192 157 E C 2.275 178.818 176.600 -0.095 0.000 0.984 157 E CA 0.923 57.269 56.400 -0.089 0.000 0.806 157 E CB -0.609 29.044 29.700 -0.078 0.000 0.750 157 E HN 0.047 nan 8.360 nan 0.000 0.458 158 R N 0.738 121.151 120.500 -0.146 0.000 2.115 158 R HA -0.035 4.304 4.340 -0.001 0.000 0.230 158 R C 1.870 178.134 176.300 -0.061 0.000 1.111 158 R CA 0.958 56.976 56.100 -0.135 0.000 0.976 158 R CB -0.366 29.763 30.300 -0.285 0.000 0.870 158 R HN 0.144 nan 8.270 nan 0.000 0.445 159 I N 0.186 120.723 120.570 -0.054 0.000 2.179 159 I HA -0.252 3.918 4.170 -0.001 0.000 0.242 159 I C 1.961 178.076 176.117 -0.003 0.000 1.088 159 I CA 1.307 62.609 61.300 0.003 0.000 1.357 159 I CB -0.826 37.170 38.000 -0.006 0.000 1.051 159 I HN 0.201 nan 8.210 nan 0.000 0.409 160 M N -0.053 119.532 119.600 -0.026 0.000 2.080 160 M HA -0.258 4.221 4.480 -0.001 0.000 0.260 160 M C 2.263 178.542 176.300 -0.035 0.000 1.068 160 M CA 1.686 56.968 55.300 -0.031 0.000 1.109 160 M CB -1.422 31.154 32.600 -0.039 0.000 1.342 160 M HN 0.356 nan 8.290 nan 0.000 0.405 161 Q N -0.032 119.754 119.800 -0.025 0.000 2.050 161 Q HA -0.156 4.183 4.340 -0.001 0.000 0.202 161 Q C 2.100 178.139 176.000 0.065 0.000 0.980 161 Q CA 1.600 57.403 55.803 -0.001 0.000 0.840 161 Q CB -0.010 28.750 28.738 0.036 0.000 0.898 161 Q HN 0.468 nan 8.270 nan 0.000 0.424 162 M N -0.172 119.473 119.600 0.076 0.000 2.117 162 M HA -0.178 4.301 4.480 -0.001 0.000 0.262 162 M C 2.316 178.668 176.300 0.086 0.000 1.065 162 M CA 1.510 56.875 55.300 0.109 0.000 1.114 162 M CB -0.301 32.349 32.600 0.083 0.000 1.361 162 M HN 0.357 nan 8.290 nan 0.000 0.408 163 A N 0.055 122.896 122.820 0.036 0.000 1.877 163 A HA -0.220 4.099 4.320 -0.001 0.000 0.216 163 A C 1.931 179.502 177.584 -0.021 0.000 1.186 163 A CA 2.134 54.176 52.037 0.009 0.000 0.620 163 A CB -0.719 18.276 19.000 -0.009 0.000 0.822 163 A HN 0.450 nan 8.150 nan 0.000 0.443 164 E N -0.123 120.035 120.200 -0.070 0.000 2.038 164 E HA -0.234 4.115 4.350 -0.001 0.000 0.195 164 E C 1.864 178.373 176.600 -0.152 0.000 1.000 164 E CA 1.855 58.165 56.400 -0.150 0.000 0.803 164 E CB -0.469 29.074 29.700 -0.261 0.000 0.750 164 E HN 0.703 nan 8.360 nan 0.000 0.448 165 H N -0.890 118.183 119.070 0.004 0.000 2.489 165 H HA 0.043 4.599 4.556 -0.001 0.000 0.293 165 H C 1.454 176.796 175.328 0.023 0.000 1.066 165 H CA 1.217 57.273 56.048 0.013 0.000 1.305 165 H CB -0.072 29.701 29.762 0.018 0.000 1.386 165 H HN 0.309 nan 8.280 nan 0.000 0.551 166 A N -0.245 122.643 122.820 0.112 0.000 2.275 166 A HA 0.327 4.646 4.320 -0.001 0.000 0.212 166 A C 1.947 179.533 177.584 0.003 0.000 1.201 166 A CA 0.812 52.894 52.037 0.076 0.000 0.843 166 A CB -0.049 18.994 19.000 0.073 0.000 0.873 166 A HN 0.437 nan 8.150 nan 0.000 0.492 167 G N -0.266 108.529 108.800 -0.008 0.000 2.136 167 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.242 167 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.242 167 G C 0.192 175.059 174.900 -0.055 0.000 0.989 167 G CA 0.483 45.564 45.100 -0.033 0.000 0.682 167 G HN 1.349 nan 8.290 nan 0.000 0.522 168 I N -3.060 117.476 120.570 -0.057 0.000 2.910 168 I HA 0.795 4.964 4.170 -0.001 0.000 0.310 168 I C -0.364 175.721 176.117 -0.053 0.000 1.043 168 I CA -1.451 59.810 61.300 -0.065 0.000 1.053 168 I CB 1.760 39.711 38.000 -0.082 0.000 1.242 168 I HN -0.088 nan 8.210 nan 0.000 0.452 169 D N 2.570 122.939 120.400 -0.051 0.000 2.338 169 D HA 0.281 4.920 4.640 -0.001 0.000 0.255 169 D C 1.242 177.518 176.300 -0.039 0.000 1.237 169 D CA 0.551 54.524 54.000 -0.045 0.000 0.883 169 D CB 1.607 42.381 40.800 -0.044 0.000 1.087 169 D HN 0.751 nan 8.370 nan 0.000 0.485 170 G N 3.080 111.857 108.800 -0.037 0.000 2.440 170 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.218 170 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.218 170 G C 1.332 176.217 174.900 -0.025 0.000 1.154 170 G CA 0.683 45.766 45.100 -0.028 0.000 0.767 170 G HN 0.516 nan 8.290 nan 0.000 0.552 171 Q N 0.438 120.220 119.800 -0.031 0.000 2.170 171 Q HA -0.056 4.283 4.340 -0.001 0.000 0.203 171 Q C 2.516 178.492 176.000 -0.041 0.000 0.976 171 Q CA 2.015 57.798 55.803 -0.032 0.000 0.858 171 Q CB -0.789 27.929 28.738 -0.034 0.000 0.907 171 Q HN 0.392 nan 8.270 nan 0.000 0.433 172 T N -0.515 114.014 114.554 -0.042 0.000 2.833 172 T HA -0.088 4.261 4.350 -0.001 0.000 0.269 172 T C 1.702 176.370 174.700 -0.052 0.000 1.054 172 T CA 1.271 63.341 62.100 -0.050 0.000 1.135 172 T CB -0.211 68.628 68.868 -0.048 0.000 0.869 172 T HN 0.110 nan 8.240 nan 0.000 0.466 173 V N 1.218 121.111 119.914 -0.035 0.000 2.270 173 V HA -0.086 4.034 4.120 -0.001 0.000 0.245 173 V C 2.429 178.505 176.094 -0.030 0.000 1.043 173 V CA 1.165 63.453 62.300 -0.020 0.000 1.014 173 V CB -0.632 31.197 31.823 0.010 0.000 0.645 173 V HN 0.303 nan 8.190 nan 0.000 0.447 174 L N 0.298 121.509 121.223 -0.020 0.000 2.079 174 L HA -0.187 4.152 4.340 -0.001 0.000 0.210 174 L C 2.122 178.925 176.870 -0.111 0.000 1.081 174 L CA 1.877 56.701 54.840 -0.026 0.000 0.752 174 L CB -1.130 40.927 42.059 -0.004 0.000 0.896 174 L HN 0.356 nan 8.230 nan 0.000 0.433 175 D N -0.854 119.478 120.400 -0.114 0.000 2.264 175 D HA -0.107 4.532 4.640 -0.001 0.000 0.208 175 D C 1.092 177.244 176.300 -0.246 0.000 0.966 175 D CA 0.879 54.783 54.000 -0.160 0.000 0.864 175 D CB -0.151 40.583 40.800 -0.110 0.000 0.933 175 D HN 0.415 nan 8.370 nan 0.000 0.499 176 N N -0.990 117.584 118.700 -0.211 0.000 2.275 176 N HA 0.086 4.825 4.740 -0.001 0.000 0.236 176 N C -0.942 174.414 175.510 -0.257 0.000 1.154 176 N CA 0.048 52.955 53.050 -0.238 0.000 0.866 176 N CB 1.136 39.553 38.487 -0.117 0.000 1.093 176 N HN -0.178 nan 8.380 nan 0.000 0.515 177 T N 0.318 114.683 114.554 -0.314 0.000 2.841 177 T HA 0.393 4.743 4.350 -0.001 0.000 0.285 177 T C -0.810 173.670 174.700 -0.366 0.000 0.991 177 T CA -0.456 61.517 62.100 -0.211 0.000 0.966 177 T CB 0.789 69.620 68.868 -0.062 0.000 0.962 177 T HN -0.070 nan 8.240 nan 0.000 0.438 178 F N 2.134 122.014 119.950 -0.117 0.000 2.410 178 F HA 0.577 5.103 4.527 -0.001 0.000 0.349 178 F C 0.211 175.861 175.800 -0.251 0.000 1.117 178 F CA -0.874 57.027 58.000 -0.166 0.000 1.104 178 F CB 1.187 40.110 39.000 -0.127 0.000 1.122 178 F HN 0.174 nan 8.300 nan 0.000 0.483 179 V N 2.871 122.664 119.914 -0.202 0.000 2.555 179 V HA 0.814 4.933 4.120 -0.001 0.000 0.302 179 V C -0.384 175.508 176.094 -0.337 0.000 1.038 179 V CA -0.900 61.167 62.300 -0.387 0.000 0.887 179 V CB 1.601 32.927 31.823 -0.830 0.000 0.991 179 V HN 0.857 nan 8.190 nan 0.000 0.434 180 A N 4.078 126.650 122.820 -0.413 0.000 2.332 180 A HA 0.798 5.117 4.320 -0.001 0.000 0.300 180 A C -0.507 176.763 177.584 -0.523 0.000 1.153 180 A CA -0.773 50.828 52.037 -0.725 0.000 0.764 180 A CB 1.062 19.184 19.000 -1.464 0.000 1.174 180 A HN 0.740 nan 8.150 nan 0.000 0.467 181 R N 2.300 122.605 120.500 -0.324 0.000 2.216 181 R HA 0.605 4.944 4.340 -0.001 0.000 0.332 181 R C -0.191 176.060 176.300 -0.082 0.000 1.056 181 R CA 0.358 56.330 56.100 -0.214 0.000 0.901 181 R CB 0.405 30.581 30.300 -0.206 0.000 1.039 181 R HN 0.859 nan 8.270 nan 0.000 0.456 182 A N 4.578 127.370 122.820 -0.047 0.000 2.304 182 A HA 0.390 4.709 4.320 -0.001 0.000 0.323 182 A C -0.810 176.698 177.584 -0.127 0.000 1.195 182 A CA -0.587 51.536 52.037 0.144 0.000 0.826 182 A CB 0.472 19.630 19.000 0.263 0.000 1.184 182 A HN 0.901 nan 8.150 nan 0.000 0.496 183 Y N 1.569 121.925 120.300 0.094 0.000 2.458 183 Y HA 0.150 4.700 4.550 -0.001 0.000 0.256 183 Y C 1.023 176.918 175.900 -0.008 0.000 1.159 183 Y CA 0.390 58.515 58.100 0.041 0.000 1.261 183 Y CB 0.331 38.810 38.460 0.032 0.000 1.119 183 Y HN 0.853 nan 8.280 nan 0.000 0.524 184 N N -2.363 116.383 118.700 0.077 0.000 3.116 184 N HA 0.059 4.798 4.740 -0.001 0.000 0.244 184 N C 0.336 175.759 175.510 -0.144 0.000 1.485 184 N CA 0.182 53.205 53.050 -0.045 0.000 0.884 184 N CB 1.037 39.492 38.487 -0.053 0.000 1.415 184 N HN -0.077 nan 8.380 nan 0.000 0.524 185 S N -0.545 114.973 115.700 -0.303 0.000 2.399 185 S HA -0.150 4.319 4.470 -0.001 0.000 0.231 185 S C 0.816 175.230 174.600 -0.310 0.000 1.022 185 S CA 1.347 59.238 58.200 -0.516 0.000 0.983 185 S CB -0.399 62.173 63.200 -1.047 0.000 0.803 185 S HN 0.517 nan 8.310 nan 0.000 0.480 186 D N 1.759 122.038 120.400 -0.201 0.000 2.097 186 D HA -0.020 4.619 4.640 -0.001 0.000 0.195 186 D C 2.044 178.247 176.300 -0.161 0.000 0.989 186 D CA 1.390 55.306 54.000 -0.140 0.000 0.827 186 D CB -0.342 40.395 40.800 -0.104 0.000 0.966 186 D HN 0.451 nan 8.370 nan 0.000 0.456 187 M N 0.400 119.901 119.600 -0.164 0.000 2.132 187 M HA -0.170 4.309 4.480 -0.001 0.000 0.263 187 M C 2.377 178.571 176.300 -0.176 0.000 1.065 187 M CA 1.169 56.304 55.300 -0.275 0.000 1.122 187 M CB -0.295 32.229 32.600 -0.128 0.000 1.365 187 M HN -0.014 nan 8.290 nan 0.000 0.411 188 Q N 0.844 120.634 119.800 -0.016 0.000 2.045 188 Q HA -0.229 4.110 4.340 -0.001 0.000 0.206 188 Q C 1.978 178.012 176.000 0.058 0.000 0.991 188 Q CA 1.940 57.797 55.803 0.091 0.000 0.851 188 Q CB -0.093 28.634 28.738 -0.018 0.000 0.911 188 Q HN 0.516 nan 8.270 nan 0.000 0.418 189 M N -0.170 119.359 119.600 -0.118 0.000 2.175 189 M HA -0.151 4.329 4.480 -0.001 0.000 0.264 189 M C 2.160 178.492 176.300 0.053 0.000 1.063 189 M CA 0.740 56.009 55.300 -0.052 0.000 1.119 189 M CB -0.184 32.364 32.600 -0.086 0.000 1.377 189 M HN 0.297 nan 8.290 nan 0.000 0.415 190 L N 0.101 121.291 121.223 -0.055 0.000 2.027 190 L HA -0.080 4.259 4.340 -0.001 0.000 0.206 190 L C 2.012 178.870 176.870 -0.021 0.000 1.074 190 L CA 1.913 56.699 54.840 -0.090 0.000 0.745 190 L CB -0.897 41.025 42.059 -0.227 0.000 0.898 190 L HN 0.165 nan 8.230 nan 0.000 0.433 191 F N -0.209 119.755 119.950 0.024 0.000 2.120 191 F HA -0.312 4.215 4.527 -0.001 0.000 0.300 191 F C 2.486 178.301 175.800 0.025 0.000 1.095 191 F CA 1.068 59.078 58.000 0.016 0.000 1.249 191 F CB -0.564 38.449 39.000 0.021 0.000 0.995 191 F HN 0.256 nan 8.300 nan 0.000 0.480 192 A N 0.054 123.039 122.820 0.276 0.000 1.933 192 A HA -0.210 4.110 4.320 -0.001 0.000 0.218 192 A C 1.933 179.593 177.584 0.126 0.000 1.175 192 A CA 1.811 53.969 52.037 0.201 0.000 0.628 192 A CB -0.685 18.489 19.000 0.291 0.000 0.814 192 A HN 0.469 nan 8.150 nan 0.000 0.444 193 E N -0.294 119.976 120.200 0.116 0.000 2.274 193 E HA -0.090 4.259 4.350 -0.001 0.000 0.194 193 E C 1.516 178.136 176.600 0.032 0.000 0.996 193 E CA 0.813 57.255 56.400 0.069 0.000 0.840 193 E CB -0.066 29.669 29.700 0.057 0.000 0.772 193 E HN 0.553 nan 8.360 nan 0.000 0.491 194 K N 0.445 120.870 120.400 0.042 0.000 2.459 194 K HA 0.086 4.406 4.320 -0.001 0.000 0.193 194 K C 1.750 178.320 176.600 -0.050 0.000 1.030 194 K CA 0.126 56.417 56.287 0.007 0.000 1.026 194 K CB 0.222 32.753 32.500 0.052 0.000 0.809 194 K HN 0.136 nan 8.250 nan 0.000 0.504 195 I N 1.190 121.730 120.570 -0.051 0.000 2.361 195 I HA -0.264 3.905 4.170 -0.001 0.000 0.251 195 I C 2.380 178.360 176.117 -0.228 0.000 1.133 195 I CA 1.259 62.479 61.300 -0.134 0.000 1.413 195 I CB -0.141 37.806 38.000 -0.089 0.000 1.073 195 I HN 0.262 nan 8.210 nan 0.000 0.424 196 E N 1.119 121.203 120.200 -0.194 0.000 2.153 196 E HA -0.260 4.089 4.350 -0.001 0.000 0.194 196 E C 1.435 177.892 176.600 -0.239 0.000 0.988 196 E CA 1.584 57.815 56.400 -0.282 0.000 0.811 196 E CB 0.103 29.751 29.700 -0.087 0.000 0.746 196 E HN 0.489 nan 8.360 nan 0.000 0.466 197 D N 0.131 120.432 120.400 -0.166 0.000 2.117 197 D HA -0.129 4.510 4.640 -0.001 0.000 0.198 197 D C 1.912 178.104 176.300 -0.181 0.000 0.982 197 D CA 0.762 54.678 54.000 -0.140 0.000 0.828 197 D CB -0.066 40.675 40.800 -0.099 0.000 0.967 197 D HN 0.181 nan 8.370 nan 0.000 0.464 198 L N 0.385 121.462 121.223 -0.244 0.000 2.042 198 L HA -0.147 4.192 4.340 -0.001 0.000 0.210 198 L C 2.322 179.037 176.870 -0.259 0.000 1.076 198 L CA 0.876 55.526 54.840 -0.317 0.000 0.749 198 L CB -0.359 41.402 42.059 -0.496 0.000 0.893 198 L HN 0.116 nan 8.230 nan 0.000 0.432 199 I N -0.081 120.313 120.570 -0.294 0.000 2.315 199 I HA -0.311 3.859 4.170 -0.001 0.000 0.248 199 I C 2.761 178.766 176.117 -0.187 0.000 1.117 199 I CA 1.420 62.550 61.300 -0.285 0.000 1.404 199 I CB -0.326 37.353 38.000 -0.534 0.000 1.071 199 I HN 0.460 nan 8.210 nan 0.000 0.419 200 Q N 1.306 121.004 119.800 -0.169 0.000 2.291 200 Q HA -0.195 4.145 4.340 -0.001 0.000 0.205 200 Q C 1.395 177.352 176.000 -0.073 0.000 0.970 200 Q CA 1.359 57.106 55.803 -0.094 0.000 0.876 200 Q CB -0.291 28.403 28.738 -0.075 0.000 0.935 200 Q HN 0.530 nan 8.270 nan 0.000 0.455 201 E N 0.119 120.266 120.200 -0.089 0.000 2.511 201 E HA 0.066 4.415 4.350 -0.001 0.000 0.196 201 E C 0.473 177.046 176.600 -0.044 0.000 1.066 201 E CA 0.290 56.653 56.400 -0.063 0.000 0.871 201 E CB 0.260 29.916 29.700 -0.074 0.000 0.863 201 E HN 0.676 nan 8.360 nan 0.000 0.520 202 G N 1.664 110.432 108.800 -0.052 0.000 2.144 202 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.218 202 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.218 202 G C -0.273 174.615 174.900 -0.021 0.000 0.988 202 G CA -0.557 44.524 45.100 -0.032 0.000 0.659 202 G HN 0.135 nan 8.290 nan 0.000 0.522 203 N N 0.827 119.505 118.700 -0.036 0.000 2.422 203 N HA 0.265 5.004 4.740 -0.001 0.000 0.266 203 N C -0.427 175.069 175.510 -0.023 0.000 1.007 203 N CA -0.516 52.539 53.050 0.008 0.000 0.941 203 N CB 1.200 39.701 38.487 0.023 0.000 1.115 203 N HN 0.191 nan 8.380 nan 0.000 0.492 204 N N 3.420 122.120 118.700 0.001 0.000 3.050 204 N HA 0.055 4.794 4.740 -0.001 0.000 0.289 204 N C -0.479 175.036 175.510 0.008 0.000 1.209 204 N CA -0.307 52.734 53.050 -0.014 0.000 1.154 204 N CB -0.223 38.246 38.487 -0.029 0.000 1.444 204 N HN 0.405 nan 8.380 nan 0.000 0.529 205 I N 2.248 122.813 120.570 -0.009 0.000 2.578 205 I HA -0.014 4.155 4.170 -0.001 0.000 0.286 205 I C 1.257 177.421 176.117 0.078 0.000 1.126 205 I CA 0.386 61.700 61.300 0.024 0.000 1.380 205 I CB 0.499 38.468 38.000 -0.051 0.000 1.408 205 I HN 0.300 nan 8.210 nan 0.000 0.532 206 K N 4.793 125.267 120.400 0.123 0.000 2.402 206 K HA 0.288 4.608 4.320 -0.001 0.000 0.203 206 K C -0.359 176.435 176.600 0.323 0.000 1.077 206 K CA -0.133 56.306 56.287 0.253 0.000 1.051 206 K CB 0.831 33.420 32.500 0.149 0.000 0.907 206 K HN 0.436 nan 8.250 nan 0.000 0.554 207 L N 0.381 121.718 121.223 0.189 0.000 2.464 207 L HA 0.436 4.775 4.340 -0.001 0.000 0.266 207 L C -1.614 175.301 176.870 0.076 0.000 0.965 207 L CA -0.758 54.167 54.840 0.142 0.000 0.833 207 L CB 2.196 44.341 42.059 0.143 0.000 1.296 207 L HN -0.273 nan 8.230 nan 0.000 0.405 208 V N 5.356 125.292 119.914 0.037 0.000 2.531 208 V HA 0.679 4.799 4.120 -0.001 0.000 0.301 208 V C -0.714 175.351 176.094 -0.049 0.000 1.034 208 V CA -0.649 61.652 62.300 0.001 0.000 0.865 208 V CB 2.045 33.874 31.823 0.010 0.000 0.995 208 V HN 0.545 nan 8.190 nan 0.000 0.424 209 V N 5.785 125.625 119.914 -0.123 0.000 2.540 209 V HA 0.556 4.676 4.120 -0.001 0.000 0.302 209 V C -0.686 175.271 176.094 -0.228 0.000 1.035 209 V CA -0.508 61.644 62.300 -0.246 0.000 0.873 209 V CB 2.085 33.563 31.823 -0.574 0.000 0.992 209 V HN 0.625 nan 8.190 nan 0.000 0.428 210 I N 3.824 124.316 120.570 -0.129 0.000 2.420 210 I HA 0.452 4.621 4.170 -0.001 0.000 0.282 210 I C -0.803 175.307 176.117 -0.012 0.000 1.019 210 I CA -0.352 60.934 61.300 -0.023 0.000 1.130 210 I CB 1.314 39.362 38.000 0.080 0.000 1.262 210 I HN 0.633 nan 8.210 nan 0.000 0.454 211 D N 4.254 124.651 120.400 -0.004 0.000 2.421 211 D HA 0.292 4.931 4.640 -0.001 0.000 0.254 211 D C -0.612 175.776 176.300 0.147 0.000 1.238 211 D CA 0.040 54.088 54.000 0.081 0.000 0.919 211 D CB 1.430 42.287 40.800 0.095 0.000 1.152 211 D HN 0.394 nan 8.370 nan 0.000 0.552 212 S N 2.826 118.607 115.700 0.135 0.000 2.654 212 S HA 0.333 4.802 4.470 -0.001 0.000 0.283 212 S C 0.810 175.502 174.600 0.152 0.000 1.180 212 S CA -0.725 57.553 58.200 0.131 0.000 1.021 212 S CB 1.151 64.428 63.200 0.127 0.000 1.018 212 S HN 0.490 nan 8.310 nan 0.000 0.532 213 L N 3.751 125.062 121.223 0.146 0.000 2.131 213 L HA 0.139 4.478 4.340 -0.001 0.000 0.206 213 L C 2.288 179.293 176.870 0.226 0.000 1.087 213 L CA 2.462 57.410 54.840 0.179 0.000 0.767 213 L CB -0.677 41.423 42.059 0.068 0.000 0.917 213 L HN 0.944 nan 8.230 nan 0.000 0.441 214 T N -5.548 109.100 114.554 0.157 0.000 3.014 214 T HA 0.102 4.451 4.350 -0.001 0.000 0.250 214 T C 1.891 176.741 174.700 0.250 0.000 1.060 214 T CA 0.619 62.840 62.100 0.202 0.000 1.040 214 T CB -0.160 68.755 68.868 0.077 0.000 0.971 214 T HN 0.169 nan 8.240 nan 0.000 0.497 215 S N 2.531 118.340 115.700 0.181 0.000 2.368 215 S HA -0.199 4.271 4.470 -0.001 0.000 0.226 215 S C 2.501 177.176 174.600 0.127 0.000 1.044 215 S CA 2.365 60.651 58.200 0.144 0.000 1.062 215 S CB -0.980 62.291 63.200 0.118 0.000 0.931 215 S HN 0.921 nan 8.310 nan 0.000 0.440 216 T N 0.271 114.875 114.554 0.083 0.000 2.684 216 T HA -0.109 4.240 4.350 -0.001 0.000 0.267 216 T C 1.539 176.205 174.700 -0.057 0.000 1.036 216 T CA 1.449 63.521 62.100 -0.045 0.000 1.148 216 T CB -0.986 67.771 68.868 -0.185 0.000 0.863 216 T HN 0.315 nan 8.240 nan 0.000 0.436 217 F N 2.054 122.070 119.950 0.110 0.000 2.126 217 F HA 0.029 4.555 4.527 -0.001 0.000 0.299 217 F C 2.980 178.916 175.800 0.226 0.000 1.096 217 F CA 1.373 59.511 58.000 0.230 0.000 1.255 217 F CB -0.408 38.701 39.000 0.181 0.000 0.997 217 F HN 0.043 nan 8.300 nan 0.000 0.479 218 R N -0.078 120.610 120.500 0.314 0.000 2.075 218 R HA -0.177 4.162 4.340 -0.001 0.000 0.232 218 R C 2.086 178.467 176.300 0.135 0.000 1.126 218 R CA 1.515 57.745 56.100 0.216 0.000 0.963 218 R CB -0.749 29.653 30.300 0.170 0.000 0.858 218 R HN 0.408 nan 8.270 nan 0.000 0.435 219 N N 0.791 119.541 118.700 0.084 0.000 2.244 219 N HA -0.167 4.573 4.740 -0.001 0.000 0.183 219 N C 1.155 176.636 175.510 -0.048 0.000 1.016 219 N CA 0.948 54.014 53.050 0.028 0.000 0.866 219 N CB 0.238 38.737 38.487 0.021 0.000 0.980 219 N HN 0.331 nan 8.380 nan 0.000 0.430 220 E N -0.977 119.144 120.200 -0.132 0.000 2.190 220 E HA -0.064 4.286 4.350 -0.001 0.000 0.191 220 E C -0.063 176.213 176.600 -0.540 0.000 0.978 220 E CA 0.622 56.787 56.400 -0.392 0.000 0.839 220 E CB 0.261 29.590 29.700 -0.620 0.000 0.787 220 E HN 0.422 nan 8.360 nan 0.000 0.473 221 Y N 0.554 120.892 120.300 0.064 0.000 2.685 221 Y HA 0.101 4.650 4.550 -0.001 0.000 0.339 221 Y C 1.589 177.532 175.900 0.071 0.000 0.961 221 Y CA -0.270 57.874 58.100 0.074 0.000 1.330 221 Y CB -0.152 38.375 38.460 0.111 0.000 1.269 221 Y HN 0.046 nan 8.280 nan 0.000 0.566 222 T N -2.820 111.805 114.554 0.118 0.000 2.652 222 T HA -0.144 4.206 4.350 -0.001 0.000 0.267 222 T C 1.609 176.370 174.700 0.102 0.000 1.039 222 T CA 0.944 63.105 62.100 0.100 0.000 1.153 222 T CB -0.756 68.148 68.868 0.060 0.000 0.863 222 T HN 0.502 nan 8.240 nan 0.000 0.428 223 G N 1.999 110.853 108.800 0.091 0.000 2.209 223 G HA2 0.137 4.096 3.960 -0.001 0.000 0.271 223 G HA3 0.137 4.096 3.960 -0.001 0.000 0.271 223 G C 0.427 175.386 174.900 0.098 0.000 1.111 223 G CA -0.594 44.556 45.100 0.083 0.000 1.092 223 G HN 0.559 nan 8.290 nan 0.000 0.416 224 R N 2.515 123.062 120.500 0.078 0.000 2.858 224 R HA 0.040 4.380 4.340 -0.001 0.000 0.228 224 R C 1.807 178.142 176.300 0.057 0.000 1.471 224 R CA 0.404 56.547 56.100 0.071 0.000 1.342 224 R CB 0.160 30.494 30.300 0.057 0.000 1.152 224 R HN 0.566 nan 8.270 nan 0.000 0.521 225 G N 1.223 110.062 108.800 0.063 0.000 2.720 225 G HA2 -0.126 3.833 3.960 -0.001 0.000 0.204 225 G HA3 -0.126 3.833 3.960 -0.001 0.000 0.204 225 G C 0.849 175.780 174.900 0.053 0.000 1.113 225 G CA -0.313 44.818 45.100 0.051 0.000 0.805 225 G HN 0.258 nan 8.290 nan 0.000 0.536 226 K N 1.718 122.165 120.400 0.077 0.000 2.827 226 K HA 0.359 4.678 4.320 -0.001 0.000 0.222 226 K C 1.249 177.877 176.600 0.046 0.000 1.114 226 K CA -0.480 55.853 56.287 0.077 0.000 1.206 226 K CB 0.344 32.923 32.500 0.132 0.000 1.035 226 K HN 0.154 nan 8.250 nan 0.000 0.464 227 L N 0.691 121.933 121.223 0.032 0.000 2.353 227 L HA -0.108 4.231 4.340 -0.001 0.000 0.220 227 L C 1.844 178.685 176.870 -0.049 0.000 1.133 227 L CA 1.747 56.588 54.840 0.001 0.000 0.798 227 L CB -0.852 41.217 42.059 0.018 0.000 0.922 227 L HN 0.473 nan 8.230 nan 0.000 0.445 228 A N 0.085 122.883 122.820 -0.037 0.000 1.841 228 A HA -0.252 4.068 4.320 -0.001 0.000 0.214 228 A C 2.213 179.744 177.584 -0.088 0.000 1.195 228 A CA 1.486 53.496 52.037 -0.046 0.000 0.611 228 A CB -0.684 18.303 19.000 -0.020 0.000 0.835 228 A HN 0.547 nan 8.150 nan 0.000 0.443 229 E N -0.413 119.727 120.200 -0.101 0.000 2.130 229 E HA -0.276 4.073 4.350 -0.001 0.000 0.196 229 E C 2.286 178.683 176.600 -0.339 0.000 0.998 229 E CA 1.482 57.793 56.400 -0.149 0.000 0.806 229 E CB -0.139 29.514 29.700 -0.080 0.000 0.738 229 E HN 0.575 nan 8.360 nan 0.000 0.459 230 R N -0.059 120.125 120.500 -0.526 0.000 2.070 230 R HA -0.164 4.175 4.340 -0.001 0.000 0.232 230 R C 2.404 178.544 176.300 -0.268 0.000 1.138 230 R CA 1.655 57.377 56.100 -0.631 0.000 0.936 230 R CB -0.099 29.933 30.300 -0.446 0.000 0.839 230 R HN 0.165 nan 8.270 nan 0.000 0.429 231 Q N 0.584 120.278 119.800 -0.176 0.000 2.181 231 Q HA -0.203 4.136 4.340 -0.001 0.000 0.205 231 Q C 2.065 178.003 176.000 -0.103 0.000 0.980 231 Q CA 1.662 57.391 55.803 -0.122 0.000 0.862 231 Q CB -0.138 28.557 28.738 -0.071 0.000 0.905 231 Q HN 0.584 nan 8.270 nan 0.000 0.429 232 Q N 0.260 120.007 119.800 -0.088 0.000 2.046 232 Q HA -0.116 4.224 4.340 -0.001 0.000 0.200 232 Q C 2.123 178.108 176.000 -0.024 0.000 0.975 232 Q CA 1.063 56.838 55.803 -0.047 0.000 0.836 232 Q CB -0.088 28.629 28.738 -0.035 0.000 0.896 232 Q HN 0.232 nan 8.270 nan 0.000 0.428 233 K N 0.557 120.946 120.400 -0.018 0.000 2.002 233 K HA -0.181 4.139 4.320 -0.001 0.000 0.209 233 K C 2.071 178.714 176.600 0.072 0.000 1.048 233 K CA 0.969 57.314 56.287 0.097 0.000 0.930 233 K CB -0.146 32.493 32.500 0.232 0.000 0.714 233 K HN 0.066 nan 8.250 nan 0.000 0.438 234 L N 0.854 121.963 121.223 -0.191 0.000 2.083 234 L HA -0.062 4.277 4.340 -0.001 0.000 0.209 234 L C 2.077 178.866 176.870 -0.136 0.000 1.083 234 L CA 2.220 56.778 54.840 -0.471 0.000 0.752 234 L CB -1.068 40.504 42.059 -0.812 0.000 0.899 234 L HN 0.311 nan 8.230 nan 0.000 0.433 235 G N -1.033 107.718 108.800 -0.081 0.000 2.418 235 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.217 235 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.217 235 G C 1.839 176.748 174.900 0.016 0.000 1.158 235 G CA 0.778 45.863 45.100 -0.025 0.000 0.771 235 G HN 0.412 nan 8.290 nan 0.000 0.545 236 R N -0.597 119.929 120.500 0.043 0.000 2.092 236 R HA -0.052 4.287 4.340 -0.001 0.000 0.231 236 R C 2.186 178.563 176.300 0.128 0.000 1.119 236 R CA 1.380 57.524 56.100 0.073 0.000 0.970 236 R CB -0.546 29.802 30.300 0.079 0.000 0.864 236 R HN 0.629 nan 8.270 nan 0.000 0.440 237 H N -0.532 118.559 119.070 0.034 0.000 2.293 237 H HA -0.124 4.432 4.556 -0.001 0.000 0.300 237 H C 1.669 177.016 175.328 0.031 0.000 1.082 237 H CA 1.652 57.736 56.048 0.061 0.000 1.308 237 H CB 0.217 30.038 29.762 0.099 0.000 1.375 237 H HN 0.150 nan 8.280 nan 0.000 0.495 238 M N 0.658 120.244 119.600 -0.023 0.000 2.149 238 M HA -0.106 4.374 4.480 -0.001 0.000 0.261 238 M C 2.727 178.998 176.300 -0.050 0.000 1.064 238 M CA 1.242 56.488 55.300 -0.089 0.000 1.102 238 M CB -1.371 31.211 32.600 -0.030 0.000 1.369 238 M HN 0.387 nan 8.290 nan 0.000 0.408 239 A N -0.303 122.512 122.820 -0.009 0.000 1.933 239 A HA -0.135 4.184 4.320 -0.001 0.000 0.218 239 A C 2.372 179.959 177.584 0.004 0.000 1.175 239 A CA 2.226 54.263 52.037 0.001 0.000 0.628 239 A CB -1.102 17.907 19.000 0.015 0.000 0.814 239 A HN 0.484 nan 8.150 nan 0.000 0.444 240 T N 0.447 115.011 114.554 0.016 0.000 2.777 240 T HA -0.052 4.297 4.350 -0.001 0.000 0.266 240 T C 1.797 176.500 174.700 0.005 0.000 1.040 240 T CA 1.387 63.505 62.100 0.031 0.000 1.141 240 T CB -0.355 68.558 68.868 0.075 0.000 0.868 240 T HN 0.378 nan 8.240 nan 0.000 0.444 241 L N 0.758 121.946 121.223 -0.059 0.000 2.046 241 L HA -0.109 4.230 4.340 -0.001 0.000 0.208 241 L C 2.391 179.249 176.870 -0.021 0.000 1.077 241 L CA 1.389 56.189 54.840 -0.068 0.000 0.747 241 L CB -0.640 41.323 42.059 -0.160 0.000 0.896 241 L HN 0.282 nan 8.230 nan 0.000 0.432 242 N N -0.133 118.553 118.700 -0.022 0.000 2.142 242 N HA -0.207 4.532 4.740 -0.001 0.000 0.186 242 N C 1.826 177.333 175.510 -0.005 0.000 1.023 242 N CA 1.050 54.093 53.050 -0.011 0.000 0.852 242 N CB -0.017 38.461 38.487 -0.014 0.000 0.998 242 N HN 0.202 nan 8.380 nan 0.000 0.424 243 K N 0.515 120.914 120.400 -0.002 0.000 2.097 243 K HA -0.099 4.220 4.320 -0.001 0.000 0.205 243 K C 1.884 178.484 176.600 -0.001 0.000 1.050 243 K CA 0.726 57.006 56.287 -0.012 0.000 0.938 243 K CB -0.106 32.392 32.500 -0.004 0.000 0.718 243 K HN 0.063 nan 8.250 nan 0.000 0.442 244 L N 0.995 122.259 121.223 0.068 0.000 2.017 244 L HA -0.105 4.234 4.340 -0.001 0.000 0.208 244 L C 2.176 179.152 176.870 0.177 0.000 1.073 244 L CA 2.129 57.088 54.840 0.198 0.000 0.745 244 L CB -0.768 41.395 42.059 0.172 0.000 0.894 244 L HN 0.217 nan 8.230 nan 0.000 0.432 245 A N -0.798 122.071 122.820 0.082 0.000 1.902 245 A HA -0.206 4.113 4.320 -0.001 0.000 0.217 245 A C 1.991 179.590 177.584 0.025 0.000 1.181 245 A CA 1.898 53.968 52.037 0.054 0.000 0.623 245 A CB -0.811 18.195 19.000 0.011 0.000 0.818 245 A HN 0.549 nan 8.150 nan 0.000 0.443 246 D N -0.238 120.154 120.400 -0.013 0.000 2.084 246 D HA -0.087 4.552 4.640 -0.001 0.000 0.196 246 D C 1.789 178.031 176.300 -0.096 0.000 0.985 246 D CA 1.029 55.002 54.000 -0.045 0.000 0.826 246 D CB -0.430 40.338 40.800 -0.054 0.000 0.978 246 D HN 0.261 nan 8.370 nan 0.000 0.456 247 L N -0.543 120.555 121.223 -0.207 0.000 2.141 247 L HA -0.051 4.289 4.340 -0.001 0.000 0.209 247 L C 1.492 178.008 176.870 -0.591 0.000 1.094 247 L CA 1.271 55.834 54.840 -0.461 0.000 0.763 247 L CB -0.409 41.220 42.059 -0.717 0.000 0.908 247 L HN 0.000 nan 8.230 nan 0.000 0.437 248 F N -1.673 118.293 119.950 0.025 0.000 2.708 248 F HA 0.261 4.787 4.527 -0.001 0.000 0.300 248 F C 0.922 176.771 175.800 0.082 0.000 1.118 248 F CA -0.673 57.350 58.000 0.039 0.000 1.307 248 F CB -0.301 38.715 39.000 0.026 0.000 0.986 248 F HN -0.025 nan 8.300 nan 0.000 0.522 249 N N 1.795 120.596 118.700 0.170 0.000 2.689 249 N HA -0.239 4.501 4.740 -0.001 0.000 0.263 249 N C -0.670 175.036 175.510 0.328 0.000 0.987 249 N CA 0.794 53.965 53.050 0.202 0.000 0.782 249 N CB -1.050 37.583 38.487 0.242 0.000 0.903 249 N HN 0.477 nan 8.380 nan 0.000 0.547 250 C N -2.352 117.071 119.300 0.205 0.000 2.848 250 C HA 0.820 5.279 4.460 -0.001 0.000 0.317 250 C C 0.591 175.568 174.990 -0.022 0.000 1.260 250 C CA -1.167 57.983 59.018 0.220 0.000 1.656 250 C CB 1.348 29.236 27.740 0.247 0.000 2.174 250 C HN 0.122 nan 8.230 nan 0.000 0.479 251 V N 2.311 122.174 119.914 -0.086 0.000 2.488 251 V HA 0.462 4.582 4.120 -0.001 0.000 0.277 251 V C 0.083 176.148 176.094 -0.048 0.000 1.046 251 V CA 0.032 62.224 62.300 -0.180 0.000 0.986 251 V CB 1.178 32.851 31.823 -0.251 0.000 0.989 251 V HN 0.779 nan 8.190 nan 0.000 0.475 252 V N 7.018 126.904 119.914 -0.047 0.000 2.409 252 V HA 0.501 4.621 4.120 -0.001 0.000 0.291 252 V C -0.207 175.886 176.094 -0.002 0.000 1.020 252 V CA -0.455 61.836 62.300 -0.015 0.000 0.848 252 V CB 1.574 33.391 31.823 -0.010 0.000 0.990 252 V HN 0.617 nan 8.190 nan 0.000 0.430 253 L N 5.930 127.158 121.223 0.008 0.000 2.346 253 L HA 0.894 5.234 4.340 -0.001 0.000 0.274 253 L C -0.544 176.357 176.870 0.051 0.000 1.007 253 L CA -0.973 53.904 54.840 0.062 0.000 0.818 253 L CB 2.093 44.192 42.059 0.067 0.000 1.284 253 L HN 0.572 nan 8.230 nan 0.000 0.424 254 V N -1.148 118.834 119.914 0.113 0.000 2.971 254 V HA 0.825 4.945 4.120 -0.001 0.000 0.309 254 V C -0.296 175.898 176.094 0.168 0.000 1.130 254 V CA -0.484 61.875 62.300 0.099 0.000 0.964 254 V CB 1.843 33.712 31.823 0.078 0.000 1.029 254 V HN 0.849 nan 8.190 nan 0.000 0.427 255 T N 0.240 114.881 114.554 0.145 0.000 2.932 255 T HA 0.774 5.123 4.350 -0.001 0.000 0.289 255 T C -0.656 174.141 174.700 0.161 0.000 1.039 255 T CA -0.500 61.708 62.100 0.180 0.000 1.024 255 T CB 1.735 70.693 68.868 0.149 0.000 1.090 255 T HN 1.303 nan 8.240 nan 0.000 0.496 256 N N 0.818 119.625 118.700 0.177 0.000 2.542 256 N HA 0.166 4.906 4.740 -0.001 0.000 0.288 256 N C -1.441 174.147 175.510 0.131 0.000 1.115 256 N CA -0.424 52.722 53.050 0.160 0.000 0.924 256 N CB 2.235 40.857 38.487 0.225 0.000 1.526 256 N HN 0.842 nan 8.380 nan 0.000 0.515 257 Q N 2.780 122.615 119.800 0.057 0.000 2.288 257 Q HA 0.527 4.866 4.340 -0.001 0.000 0.258 257 Q C -0.888 175.094 176.000 -0.030 0.000 0.957 257 Q CA -0.522 55.250 55.803 -0.052 0.000 0.919 257 Q CB 0.737 29.353 28.738 -0.203 0.000 1.185 257 Q HN 0.503 nan 8.270 nan 0.000 0.408 258 V N 0.979 120.903 119.914 0.016 0.000 2.760 258 V HA 0.710 4.829 4.120 -0.001 0.000 0.309 258 V C -0.425 175.730 176.094 0.103 0.000 1.077 258 V CA -0.678 61.669 62.300 0.078 0.000 0.910 258 V CB 1.526 33.450 31.823 0.167 0.000 1.008 258 V HN 0.838 nan 8.190 nan 0.000 0.424 280 H N -0.426 118.625 119.070 -0.033 0.000 2.990 280 H HA 0.822 5.377 4.556 -0.001 0.000 0.343 280 H C -0.339 174.963 175.328 -0.044 0.000 1.270 280 H CA -0.592 55.424 56.048 -0.053 0.000 1.118 280 H CB 1.458 31.175 29.762 -0.075 0.000 1.861 280 H HN 1.077 nan 8.280 nan 0.000 0.544 281 A N 0.736 123.595 122.820 0.066 0.000 2.366 281 A HA 0.668 4.988 4.320 -0.001 0.000 0.272 281 A C -0.164 177.453 177.584 0.054 0.000 1.135 281 A CA 0.236 52.277 52.037 0.006 0.000 0.804 281 A CB -0.304 18.695 19.000 -0.001 0.000 1.064 281 A HN 1.093 nan 8.150 nan 0.000 0.499 282 A N 1.717 124.526 122.820 -0.018 0.000 2.513 282 A HA 0.576 4.896 4.320 -0.001 0.000 0.296 282 A C 0.476 178.020 177.584 -0.067 0.000 1.052 282 A CA 0.349 52.386 52.037 0.000 0.000 0.714 282 A CB 0.725 19.736 19.000 0.018 0.000 1.279 282 A HN 1.457 nan 8.150 nan 0.000 0.397 283 T N 0.521 115.059 114.554 -0.028 0.000 2.942 283 T HA 0.252 4.601 4.350 -0.001 0.000 0.265 283 T C -0.037 174.490 174.700 -0.290 0.000 1.062 283 T CA 1.239 63.268 62.100 -0.118 0.000 1.139 283 T CB -0.370 68.480 68.868 -0.031 0.000 0.883 283 T HN 0.423 nan 8.240 nan 0.000 0.468 284 F N 1.443 121.286 119.950 -0.178 0.000 2.507 284 F HA 0.643 5.169 4.527 -0.001 0.000 0.325 284 F C 0.207 175.780 175.800 -0.378 0.000 1.116 284 F CA -1.119 56.712 58.000 -0.283 0.000 0.930 284 F CB 1.857 40.731 39.000 -0.211 0.000 1.146 284 F HN -0.192 nan 8.300 nan 0.000 0.447 285 R N 3.374 123.589 120.500 -0.476 0.000 2.513 285 R HA 0.598 4.937 4.340 -0.001 0.000 0.301 285 R C -1.697 174.155 176.300 -0.747 0.000 0.968 285 R CA -0.704 55.023 56.100 -0.623 0.000 0.872 285 R CB 1.886 31.577 30.300 -1.015 0.000 1.177 285 R HN 0.478 nan 8.270 nan 0.000 0.444 286 F N 2.020 121.840 119.950 -0.216 0.000 2.522 286 F HA 0.475 5.001 4.527 -0.001 0.000 0.324 286 F C -0.512 175.532 175.800 0.407 0.000 1.077 286 F CA -0.902 57.122 58.000 0.040 0.000 0.944 286 F CB 1.697 40.566 39.000 -0.218 0.000 1.175 286 F HN 0.338 nan 8.300 nan 0.000 0.468 287 F N 3.521 123.790 119.950 0.531 0.000 2.460 287 F HA 0.721 5.248 4.527 -0.001 0.000 0.341 287 F C -1.438 174.544 175.800 0.304 0.000 1.130 287 F CA -1.150 57.053 58.000 0.338 0.000 0.962 287 F CB 0.889 39.972 39.000 0.138 0.000 1.171 287 F HN 0.113 nan 8.300 nan 0.000 0.436 288 V N 7.009 126.704 119.914 -0.365 0.000 2.513 288 V HA 0.674 4.793 4.120 -0.001 0.000 0.299 288 V C -0.440 175.334 176.094 -0.534 0.000 1.035 288 V CA -0.781 61.365 62.300 -0.255 0.000 0.889 288 V CB 1.764 33.612 31.823 0.041 0.000 0.988 288 V HN 0.837 nan 8.190 nan 0.000 0.440 289 R N 2.670 122.977 120.500 -0.322 0.000 2.855 289 R HA 0.684 5.024 4.340 -0.001 0.000 0.266 289 R C -1.121 175.093 176.300 -0.143 0.000 1.034 289 R CA -1.140 54.816 56.100 -0.242 0.000 0.944 289 R CB 2.045 32.246 30.300 -0.165 0.000 1.219 289 R HN 0.464 nan 8.270 nan 0.000 0.474 290 K N 0.215 120.557 120.400 -0.097 0.000 2.185 290 K HA 0.327 4.646 4.320 -0.001 0.000 0.271 290 K C 0.106 176.654 176.600 -0.085 0.000 1.013 290 K CA -0.180 56.049 56.287 -0.096 0.000 0.943 290 K CB 1.636 34.102 32.500 -0.057 0.000 0.998 290 K HN 0.753 nan 8.250 nan 0.000 0.468 291 G N 1.275 110.009 108.800 -0.111 0.000 2.890 291 G HA2 0.154 4.114 3.960 -0.001 0.000 0.189 291 G HA3 0.154 4.114 3.960 -0.001 0.000 0.189 291 G C -0.754 174.107 174.900 -0.065 0.000 1.342 291 G CA -0.275 44.773 45.100 -0.086 0.000 1.026 291 G HN 0.281 nan 8.290 nan 0.000 0.579 292 K N 0.890 121.256 120.400 -0.057 0.000 2.312 292 K HA 0.441 4.760 4.320 -0.001 0.000 0.287 292 K C 1.208 177.777 176.600 -0.051 0.000 1.062 292 K CA 0.761 57.023 56.287 -0.043 0.000 0.934 292 K CB 0.329 32.810 32.500 -0.032 0.000 1.027 292 K HN 0.956 nan 8.250 nan 0.000 0.478 293 G N 5.310 114.084 108.800 -0.044 0.000 2.672 293 G HA2 -0.411 3.548 3.960 -0.001 0.000 0.332 293 G HA3 -0.411 3.548 3.960 -0.001 0.000 0.332 293 G C 0.944 175.806 174.900 -0.062 0.000 1.213 293 G CA 0.638 45.711 45.100 -0.045 0.000 0.980 293 G HN 0.702 nan 8.290 nan 0.000 0.548 294 D N 1.348 121.709 120.400 -0.064 0.000 2.182 294 D HA -0.036 4.603 4.640 -0.001 0.000 0.201 294 D C 1.326 177.550 176.300 -0.127 0.000 0.986 294 D CA 0.965 54.919 54.000 -0.078 0.000 0.847 294 D CB -0.091 40.672 40.800 -0.062 0.000 0.942 294 D HN 0.283 nan 8.370 nan 0.000 0.467 295 K N 1.626 121.946 120.400 -0.133 0.000 2.436 295 K HA 0.095 4.415 4.320 -0.001 0.000 0.275 295 K C 0.536 176.964 176.600 -0.286 0.000 0.999 295 K CA 0.275 56.443 56.287 -0.198 0.000 0.980 295 K CB 0.837 33.257 32.500 -0.134 0.000 0.919 295 K HN 0.010 nan 8.250 nan 0.000 0.484 296 R N 0.905 121.103 120.500 -0.504 0.000 2.673 296 R HA 0.482 4.822 4.340 -0.001 0.000 0.281 296 R C -0.998 174.953 176.300 -0.582 0.000 0.991 296 R CA -0.977 54.745 56.100 -0.630 0.000 0.896 296 R CB 1.750 31.412 30.300 -1.063 0.000 1.201 296 R HN 0.248 nan 8.270 nan 0.000 0.457 297 V N 1.331 121.085 119.914 -0.265 0.000 2.483 297 V HA 0.647 4.766 4.120 -0.001 0.000 0.297 297 V C -0.402 175.750 176.094 0.097 0.000 1.027 297 V CA -0.947 61.324 62.300 -0.048 0.000 0.855 297 V CB 1.761 33.580 31.823 -0.006 0.000 0.995 297 V HN 0.868 nan 8.190 nan 0.000 0.424 298 A N 4.176 127.169 122.820 0.289 0.000 2.287 298 A HA 0.816 5.135 4.320 -0.001 0.000 0.317 298 A C -0.480 177.369 177.584 0.441 0.000 1.220 298 A CA -0.705 51.563 52.037 0.386 0.000 0.835 298 A CB 1.135 20.394 19.000 0.430 0.000 1.180 298 A HN 0.691 nan 8.150 nan 0.000 0.500 299 K N 3.171 123.842 120.400 0.453 0.000 2.263 299 K HA 0.354 4.674 4.320 -0.001 0.000 0.272 299 K C -0.793 176.035 176.600 0.381 0.000 1.033 299 K CA -0.516 56.006 56.287 0.392 0.000 0.884 299 K CB 0.791 33.495 32.500 0.340 0.000 1.107 299 K HN 0.573 nan 8.250 nan 0.000 0.460 300 L N 7.835 129.139 121.223 0.135 0.000 2.325 300 L HA 0.201 4.540 4.340 -0.001 0.000 0.284 300 L C -0.690 176.110 176.870 -0.116 0.000 1.089 300 L CA 0.081 54.699 54.840 -0.369 0.000 0.836 300 L CB -0.140 41.646 42.059 -0.455 0.000 1.184 300 L HN 0.938 nan 8.230 nan 0.000 0.444 301 Y N 1.989 122.165 120.300 -0.207 0.000 2.481 301 Y HA 0.529 5.079 4.550 -0.001 0.000 0.247 301 Y C -0.472 175.329 175.900 -0.165 0.000 1.151 301 Y CA -1.080 56.941 58.100 -0.132 0.000 1.238 301 Y CB 0.394 38.812 38.460 -0.070 0.000 1.179 301 Y HN 0.535 nan 8.280 nan 0.000 0.524 302 D N 0.595 120.667 120.400 -0.546 0.000 2.871 302 D HA 0.461 5.100 4.640 -0.001 0.000 0.209 302 D C -1.306 174.686 176.300 -0.514 0.000 1.292 302 D CA -0.053 53.666 54.000 -0.469 0.000 0.869 302 D CB 1.739 42.228 40.800 -0.519 0.000 1.663 302 D HN 0.247 nan 8.370 nan 0.000 0.557 303 S N 2.405 117.826 115.700 -0.464 0.000 2.587 303 S HA 0.629 5.098 4.470 -0.001 0.000 0.269 303 S C -2.385 171.934 174.600 -0.469 0.000 1.154 303 S CA -0.831 56.965 58.200 -0.674 0.000 0.824 303 S CB 1.831 64.641 63.200 -0.651 0.000 1.118 303 S HN 0.246 nan 8.310 nan 0.000 0.462 304 P HA 0.038 nan 4.420 nan 0.000 0.221 304 P C 0.665 177.939 177.300 -0.044 0.000 1.155 304 P CA 1.276 64.252 63.100 -0.206 0.000 0.812 304 P CB -0.271 31.318 31.700 -0.186 0.000 0.801 305 H N -2.397 116.554 119.070 -0.198 0.000 3.078 305 H HA 0.414 4.970 4.556 -0.001 0.000 0.263 305 H C 0.068 175.356 175.328 -0.065 0.000 1.177 305 H CA -0.437 55.552 56.048 -0.098 0.000 1.128 305 H CB -0.474 29.259 29.762 -0.050 0.000 1.623 305 H HN 0.079 nan 8.280 nan 0.000 0.592 306 L N 2.697 123.667 121.223 -0.423 0.000 2.333 306 L HA 0.515 4.854 4.340 -0.001 0.000 0.269 306 L C -2.246 174.510 176.870 -0.191 0.000 1.010 306 L CA -2.158 52.481 54.840 -0.336 0.000 0.818 306 L CB 2.274 44.112 42.059 -0.369 0.000 1.306 306 L HN -0.021 nan 8.230 nan 0.000 0.430 307 P HA 0.149 nan 4.420 nan 0.000 0.277 307 P C -1.294 175.960 177.300 -0.077 0.000 1.240 307 P CA -0.557 62.493 63.100 -0.083 0.000 0.798 307 P CB 0.770 32.439 31.700 -0.052 0.000 0.979 308 D N 0.267 120.633 120.400 -0.057 0.000 2.443 308 D HA 0.399 5.038 4.640 -0.001 0.000 0.239 308 D C 0.216 176.516 176.300 -0.001 0.000 1.136 308 D CA 0.821 54.801 54.000 -0.033 0.000 0.879 308 D CB 0.365 41.166 40.800 0.002 0.000 1.195 308 D HN 0.540 nan 8.370 nan 0.000 0.443 309 A N 1.892 124.728 122.820 0.026 0.000 2.601 309 A HA 0.534 4.854 4.320 -0.001 0.000 0.291 309 A C -1.076 176.580 177.584 0.119 0.000 1.075 309 A CA -0.803 51.271 52.037 0.061 0.000 0.671 309 A CB 1.417 20.447 19.000 0.051 0.000 1.277 309 A HN 0.440 nan 8.150 nan 0.000 0.417 310 E N -0.234 120.043 120.200 0.128 0.000 2.212 310 E HA 0.639 4.989 4.350 -0.001 0.000 0.268 310 E C -0.614 176.091 176.600 0.175 0.000 0.902 310 E CA -0.807 55.696 56.400 0.171 0.000 0.779 310 E CB 2.342 32.125 29.700 0.138 0.000 1.172 310 E HN 0.936 nan 8.360 nan 0.000 0.409 311 A N 3.494 126.452 122.820 0.232 0.000 2.343 311 A HA 0.607 4.926 4.320 -0.001 0.000 0.316 311 A C -0.731 177.019 177.584 0.277 0.000 1.104 311 A CA -0.591 51.584 52.037 0.231 0.000 0.768 311 A CB 0.624 19.767 19.000 0.240 0.000 1.213 311 A HN 0.564 nan 8.150 nan 0.000 0.456 312 I N 2.885 123.583 120.570 0.214 0.000 2.377 312 I HA 0.663 4.832 4.170 -0.001 0.000 0.293 312 I C -0.383 175.877 176.117 0.240 0.000 0.987 312 I CA -0.379 61.009 61.300 0.147 0.000 1.185 312 I CB 1.234 39.268 38.000 0.057 0.000 1.341 312 I HN 0.803 nan 8.210 nan 0.000 0.455 313 F N 4.537 124.483 119.950 -0.006 0.000 2.923 313 F HA 0.775 5.301 4.527 -0.001 0.000 0.323 313 F C -1.292 174.492 175.800 -0.027 0.000 1.189 313 F CA -1.266 56.722 58.000 -0.020 0.000 0.930 313 F CB 1.287 40.267 39.000 -0.035 0.000 1.414 313 F HN 0.371 nan 8.300 nan 0.000 0.496 314 R N 0.771 121.312 120.500 0.068 0.000 2.836 314 R HA 0.815 5.154 4.340 -0.001 0.000 0.269 314 R C -2.007 174.337 176.300 0.073 0.000 1.010 314 R CA -1.011 55.046 56.100 -0.071 0.000 0.930 314 R CB 2.421 32.694 30.300 -0.044 0.000 1.218 314 R HN 0.781 nan 8.270 nan 0.000 0.473 315 I N 1.849 122.415 120.570 -0.006 0.000 2.410 315 I HA 0.314 4.483 4.170 -0.001 0.000 0.286 315 I C -0.063 176.043 176.117 -0.017 0.000 1.009 315 I CA -0.521 60.795 61.300 0.027 0.000 1.111 315 I CB 2.118 40.131 38.000 0.020 0.000 1.262 315 I HN 0.919 nan 8.210 nan 0.000 0.443 316 T N 0.686 115.226 114.554 -0.024 0.000 2.676 316 T HA 0.344 4.693 4.350 -0.001 0.000 0.269 316 T C 0.749 175.409 174.700 -0.067 0.000 0.952 316 T CA -0.572 61.496 62.100 -0.053 0.000 1.040 316 T CB 1.200 70.025 68.868 -0.072 0.000 1.352 316 T HN 0.457 nan 8.240 nan 0.000 0.554 317 E N 0.267 120.408 120.200 -0.099 0.000 2.338 317 E HA 0.032 4.382 4.350 -0.001 0.000 0.197 317 E C 1.496 178.020 176.600 -0.127 0.000 1.007 317 E CA 0.896 57.245 56.400 -0.086 0.000 0.849 317 E CB -0.441 29.220 29.700 -0.066 0.000 0.774 317 E HN 0.662 nan 8.360 nan 0.000 0.506 318 K N 0.326 120.575 120.400 -0.251 0.000 2.418 318 K HA 0.242 4.562 4.320 -0.001 0.000 0.195 318 K C 0.869 177.468 176.600 -0.003 0.000 1.035 318 K CA 0.426 56.586 56.287 -0.212 0.000 1.003 318 K CB 0.303 32.645 32.500 -0.264 0.000 0.793 318 K HN 0.241 nan 8.250 nan 0.000 0.494 319 G N 1.424 110.219 108.800 -0.009 0.000 2.418 319 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.206 319 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.206 319 G C -1.013 173.901 174.900 0.024 0.000 1.202 319 G CA -0.891 44.219 45.100 0.016 0.000 1.061 319 G HN 0.015 nan 8.290 nan 0.000 0.563 320 I N 2.546 123.130 120.570 0.023 0.000 2.529 320 I HA 0.526 4.695 4.170 -0.001 0.000 0.284 320 I C 0.796 176.936 176.117 0.038 0.000 1.082 320 I CA 0.523 61.850 61.300 0.044 0.000 1.406 320 I CB 1.223 39.167 38.000 -0.093 0.000 1.405 320 I HN 0.824 nan 8.210 nan 0.000 0.548 321 Q N 3.795 123.651 119.800 0.093 0.000 2.534 321 Q HA 0.801 5.141 4.340 -0.001 0.000 0.290 321 Q C -1.606 174.450 176.000 0.093 0.000 0.991 321 Q CA -1.036 54.803 55.803 0.060 0.000 0.783 321 Q CB 2.710 31.468 28.738 0.034 0.000 1.470 321 Q HN 0.460 nan 8.270 nan 0.000 0.406 322 D N 0.000 120.436 120.400 0.059 0.000 6.856 322 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 322 D CA 0.000 54.037 54.000 0.061 0.000 0.868 322 D CB 0.000 40.853 40.800 0.089 0.000 0.688 322 D HN 0.000 nan 8.370 nan 0.000 0.683