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 2f1h_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 AVYIDTDGTF DATA SEQUENCE RPERIMQMAE HAGIDGQTVL DNTFVARAYN SDMQMLFAEK IEDLIQEGNN DATA SEQUENCE IKLVVIDSLT STFRNEYTGR GKLAERQQKL GRHMATLNKL ADLFNCVVLV DATA SEQUENCE TNQVSAKPXX XXXMAEQAIG GHIVGHAATF 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 0.000 176.985 176.870 0.191 0.000 1.165 5 L CA 0.000 55.039 54.840 0.331 0.000 0.813 5 L CB 0.000 42.179 42.059 0.200 0.000 0.961 6 T N -3.963 110.674 114.554 0.138 0.000 3.148 6 T HA 0.008 4.358 4.350 -0.001 0.000 0.253 6 T C 1.228 175.966 174.700 0.064 0.000 1.134 6 T CA 0.850 62.995 62.100 0.075 0.000 1.051 6 T CB -0.215 68.687 68.868 0.057 0.000 0.959 6 T HN 0.129 nan 8.240 nan 0.000 0.525 7 D N 1.341 121.814 120.400 0.121 0.000 2.219 7 D HA 0.064 4.703 4.640 -0.001 0.000 0.205 7 D C 0.717 176.984 176.300 -0.055 0.000 0.970 7 D CA 0.397 54.449 54.000 0.086 0.000 0.851 7 D CB -0.091 40.860 40.800 0.251 0.000 0.943 7 D HN 0.441 nan 8.370 nan 0.000 0.488 8 L N 3.207 124.352 121.223 -0.130 0.000 2.455 8 L HA 0.117 4.457 4.340 -0.001 0.000 0.272 8 L C -1.930 174.878 176.870 -0.103 0.000 1.174 8 L CA -1.506 53.212 54.840 -0.202 0.000 0.869 8 L CB 0.199 42.123 42.059 -0.224 0.000 1.130 8 L HN -0.163 nan 8.230 nan 0.000 0.474 9 P HA -0.024 nan 4.420 nan 0.000 0.260 9 P C 0.546 177.815 177.300 -0.051 0.000 1.185 9 P CA 0.462 63.524 63.100 -0.062 0.000 0.763 9 P CB 0.662 32.325 31.700 -0.062 0.000 0.776 10 G N 1.918 110.697 108.800 -0.034 0.000 2.291 10 G HA2 -0.143 3.817 3.960 -0.001 0.000 0.271 10 G HA3 -0.143 3.817 3.960 -0.001 0.000 0.271 10 G C -0.296 174.589 174.900 -0.025 0.000 1.099 10 G CA -0.352 44.731 45.100 -0.027 0.000 0.919 10 G HN 0.533 nan 8.290 nan 0.000 0.496 11 V N 0.682 120.585 119.914 -0.018 0.000 2.380 11 V HA 0.670 4.789 4.120 -0.001 0.000 0.272 11 V C 1.041 177.138 176.094 0.005 0.000 1.011 11 V CA -0.177 62.119 62.300 -0.008 0.000 0.826 11 V CB 1.241 33.060 31.823 -0.006 0.000 1.040 11 V HN 0.907 nan 8.190 nan 0.000 0.441 12 G N 4.978 113.781 108.800 0.004 0.000 2.527 12 G HA2 0.365 4.325 3.960 -0.001 0.000 0.248 12 G HA3 0.365 4.325 3.960 -0.001 0.000 0.248 12 G C -0.806 174.103 174.900 0.016 0.000 1.231 12 G CA -0.928 44.177 45.100 0.009 0.000 0.838 12 G HN 0.514 nan 8.290 nan 0.000 0.570 13 P HA -0.147 nan 4.420 nan 0.000 0.226 13 P C 1.576 178.888 177.300 0.021 0.000 1.146 13 P CA 1.585 64.699 63.100 0.023 0.000 0.773 13 P CB 0.220 31.933 31.700 0.021 0.000 0.772 14 S N -0.685 115.024 115.700 0.016 0.000 2.327 14 S HA -0.071 4.398 4.470 -0.001 0.000 0.213 14 S C 2.008 176.617 174.600 0.015 0.000 1.032 14 S CA 1.308 59.517 58.200 0.014 0.000 0.960 14 S CB -1.939 61.267 63.200 0.009 0.000 0.900 14 S HN 0.041 nan 8.310 nan 0.000 0.469 15 T N 2.628 117.188 114.554 0.010 0.000 2.869 15 T HA 0.046 4.396 4.350 -0.001 0.000 0.270 15 T C 1.951 176.662 174.700 0.018 0.000 1.082 15 T CA 1.300 63.404 62.100 0.006 0.000 1.123 15 T CB -0.650 68.216 68.868 -0.003 0.000 0.856 15 T HN 0.609 nan 8.240 nan 0.000 0.499 16 A N 1.256 124.093 122.820 0.029 0.000 1.861 16 A HA 0.041 4.360 4.320 -0.001 0.000 0.212 16 A C 2.169 179.783 177.584 0.049 0.000 1.199 16 A CA 1.189 53.254 52.037 0.047 0.000 0.613 16 A CB -0.518 18.513 19.000 0.052 0.000 0.846 16 A HN 0.485 nan 8.150 nan 0.000 0.446 17 E N -0.018 120.205 120.200 0.038 0.000 2.209 17 E HA -0.204 4.145 4.350 -0.001 0.000 0.196 17 E C 1.851 178.474 176.600 0.038 0.000 0.993 17 E CA 1.340 57.761 56.400 0.036 0.000 0.819 17 E CB -0.032 29.684 29.700 0.027 0.000 0.745 17 E HN 0.620 nan 8.360 nan 0.000 0.477 18 K N -0.068 120.353 120.400 0.035 0.000 2.062 18 K HA -0.055 4.264 4.320 -0.001 0.000 0.205 18 K C 2.178 178.809 176.600 0.052 0.000 1.051 18 K CA 0.753 57.060 56.287 0.034 0.000 0.941 18 K CB -0.025 32.486 32.500 0.018 0.000 0.719 18 K HN 0.142 nan 8.250 nan 0.000 0.440 19 L N 1.263 122.522 121.223 0.059 0.000 2.083 19 L HA -0.167 4.173 4.340 -0.001 0.000 0.209 19 L C 2.462 179.422 176.870 0.151 0.000 1.083 19 L CA 0.920 55.821 54.840 0.100 0.000 0.752 19 L CB -0.611 41.504 42.059 0.094 0.000 0.899 19 L HN 0.116 nan 8.230 nan 0.000 0.433 20 V N -3.103 116.875 119.914 0.106 0.000 2.427 20 V HA -0.196 3.924 4.120 -0.001 0.000 0.248 20 V C 1.929 178.070 176.094 0.079 0.000 1.051 20 V CA 1.493 63.848 62.300 0.091 0.000 1.048 20 V CB -0.690 31.171 31.823 0.063 0.000 0.666 20 V HN 0.437 nan 8.190 nan 0.000 0.456 21 E N 1.456 121.699 120.200 0.072 0.000 2.208 21 E HA 0.110 4.460 4.350 -0.001 0.000 0.193 21 E C 2.069 178.716 176.600 0.078 0.000 0.988 21 E CA 1.070 57.505 56.400 0.059 0.000 0.828 21 E CB -0.263 29.465 29.700 0.046 0.000 0.763 21 E HN 0.717 nan 8.360 nan 0.000 0.478 22 A N 0.015 122.909 122.820 0.122 0.000 2.307 22 A HA 0.367 4.687 4.320 -0.001 0.000 0.218 22 A C 1.665 179.389 177.584 0.233 0.000 1.228 22 A CA 0.731 52.877 52.037 0.181 0.000 0.857 22 A CB -0.200 18.921 19.000 0.202 0.000 0.897 22 A HN 0.323 nan 8.150 nan 0.000 0.495 23 G N -1.320 107.559 108.800 0.133 0.000 2.336 23 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.233 23 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.233 23 G C 0.091 174.973 174.900 -0.029 0.000 1.053 23 G CA 0.217 45.323 45.100 0.009 0.000 0.625 23 G HN 0.465 nan 8.290 nan 0.000 0.511 24 Y N 1.458 121.788 120.300 0.049 0.000 2.637 24 Y HA 0.429 4.978 4.550 -0.001 0.000 0.350 24 Y C 1.647 177.591 175.900 0.073 0.000 1.069 24 Y CA 0.359 58.497 58.100 0.063 0.000 1.397 24 Y CB 0.143 38.636 38.460 0.055 0.000 1.163 24 Y HN 0.440 nan 8.280 nan 0.000 0.527 25 I N -2.963 117.703 120.570 0.159 0.000 4.624 25 I HA 0.359 4.529 4.170 -0.001 0.000 0.327 25 I C -0.128 176.065 176.117 0.125 0.000 1.295 25 I CA -0.146 61.231 61.300 0.128 0.000 1.267 25 I CB 0.272 38.310 38.000 0.063 0.000 1.249 25 I HN 0.157 nan 8.210 nan 0.000 0.440 26 D N 0.730 121.211 120.400 0.135 0.000 2.225 26 D HA 0.380 5.020 4.640 -0.001 0.000 0.249 26 D C 0.912 177.384 176.300 0.286 0.000 1.052 26 D CA -0.167 53.908 54.000 0.124 0.000 0.909 26 D CB 0.924 41.797 40.800 0.122 0.000 1.186 26 D HN 0.107 nan 8.370 nan 0.000 0.431 27 F N 0.959 120.944 119.950 0.059 0.000 2.234 27 F HA -0.191 4.336 4.527 -0.001 0.000 0.299 27 F C 2.148 177.974 175.800 0.043 0.000 1.087 27 F CA 0.124 58.153 58.000 0.048 0.000 1.340 27 F CB 0.025 39.046 39.000 0.034 0.000 1.031 27 F HN 0.375 nan 8.300 nan 0.000 0.500 28 M N 0.297 120.033 119.600 0.226 0.000 2.123 28 M HA -0.176 4.303 4.480 -0.001 0.000 0.263 28 M C 2.144 178.496 176.300 0.088 0.000 1.069 28 M CA 1.490 56.857 55.300 0.111 0.000 1.133 28 M CB -0.974 31.655 32.600 0.048 0.000 1.356 28 M HN -0.068 nan 8.290 nan 0.000 0.415 29 K N 0.916 121.376 120.400 0.101 0.000 2.127 29 K HA -0.126 4.194 4.320 -0.001 0.000 0.208 29 K C 1.584 178.318 176.600 0.223 0.000 1.047 29 K CA 1.548 57.890 56.287 0.092 0.000 0.927 29 K CB -0.400 32.130 32.500 0.051 0.000 0.716 29 K HN 0.379 nan 8.250 nan 0.000 0.450 30 I N -0.517 120.198 120.570 0.242 0.000 2.480 30 I HA -0.068 4.102 4.170 -0.001 0.000 0.251 30 I C 2.156 178.323 176.117 0.084 0.000 1.124 30 I CA 0.778 62.196 61.300 0.196 0.000 1.444 30 I CB -0.248 37.842 38.000 0.151 0.000 1.098 30 I HN 0.214 nan 8.210 nan 0.000 0.428 31 A N 0.505 123.364 122.820 0.066 0.000 2.014 31 A HA -0.144 4.175 4.320 -0.001 0.000 0.218 31 A C 2.112 179.702 177.584 0.009 0.000 1.163 31 A CA 1.960 54.007 52.037 0.018 0.000 0.652 31 A CB -0.796 18.216 19.000 0.020 0.000 0.808 31 A HN 0.482 nan 8.150 nan 0.000 0.449 32 T N -3.339 111.230 114.554 0.026 0.000 3.176 32 T HA 0.657 5.006 4.350 -0.001 0.000 0.263 32 T C 0.486 175.204 174.700 0.031 0.000 1.021 32 T CA 0.350 62.454 62.100 0.007 0.000 0.905 32 T CB -0.154 68.703 68.868 -0.018 0.000 1.057 32 T HN 0.489 nan 8.240 nan 0.000 0.558 33 A N 1.772 124.630 122.820 0.063 0.000 2.239 33 A HA 0.786 5.105 4.320 -0.001 0.000 0.303 33 A C 0.669 178.270 177.584 0.028 0.000 1.114 33 A CA -0.443 51.648 52.037 0.091 0.000 0.871 33 A CB 0.581 19.676 19.000 0.158 0.000 1.201 33 A HN 0.615 nan 8.150 nan 0.000 0.506 34 T N -2.910 111.656 114.554 0.020 0.000 2.940 34 T HA 0.449 4.799 4.350 -0.001 0.000 0.288 34 T C 0.531 175.212 174.700 -0.031 0.000 1.033 34 T CA -0.166 61.931 62.100 -0.006 0.000 1.033 34 T CB 1.057 69.925 68.868 0.001 0.000 1.079 34 T HN 0.553 nan 8.240 nan 0.000 0.496 35 V N 1.806 121.699 119.914 -0.035 0.000 3.305 35 V HA 0.142 4.262 4.120 -0.001 0.000 0.269 35 V C 2.322 178.389 176.094 -0.045 0.000 1.157 35 V CA 1.691 63.963 62.300 -0.046 0.000 1.157 35 V CB -1.249 30.552 31.823 -0.038 0.000 0.772 35 V HN 1.085 nan 8.190 nan 0.000 0.498 36 G N 1.122 109.903 108.800 -0.033 0.000 2.497 36 G HA2 -0.112 3.847 3.960 -0.001 0.000 0.210 36 G HA3 -0.112 3.847 3.960 -0.001 0.000 0.210 36 G C 1.377 176.260 174.900 -0.028 0.000 1.177 36 G CA 0.630 45.715 45.100 -0.025 0.000 0.822 36 G HN 0.639 nan 8.290 nan 0.000 0.550 37 E N 0.069 120.259 120.200 -0.017 0.000 2.204 37 E HA -0.060 4.289 4.350 -0.001 0.000 0.195 37 E C 2.200 178.744 176.600 -0.093 0.000 0.990 37 E CA 0.595 56.994 56.400 -0.002 0.000 0.821 37 E CB -0.220 29.524 29.700 0.073 0.000 0.750 37 E HN 0.304 nan 8.360 nan 0.000 0.477 38 L N 1.850 122.974 121.223 -0.165 0.000 2.179 38 L HA -0.043 4.296 4.340 -0.001 0.000 0.208 38 L C 2.490 179.260 176.870 -0.166 0.000 1.096 38 L CA 2.028 56.702 54.840 -0.276 0.000 0.779 38 L CB -0.470 41.437 42.059 -0.254 0.000 0.922 38 L HN 0.380 nan 8.230 nan 0.000 0.443 39 T N -5.407 109.087 114.554 -0.100 0.000 3.055 39 T HA -0.079 4.270 4.350 -0.001 0.000 0.265 39 T C 1.499 176.170 174.700 -0.049 0.000 1.111 39 T CA 0.582 62.643 62.100 -0.066 0.000 1.118 39 T CB -0.308 68.532 68.868 -0.047 0.000 0.909 39 T HN 0.102 nan 8.240 nan 0.000 0.501 40 D N 1.233 121.606 120.400 -0.045 0.000 2.309 40 D HA 0.102 4.742 4.640 -0.001 0.000 0.212 40 D C 0.676 176.966 176.300 -0.017 0.000 0.968 40 D CA 0.351 54.340 54.000 -0.019 0.000 0.882 40 D CB -0.255 40.545 40.800 0.000 0.000 0.918 40 D HN 0.533 nan 8.370 nan 0.000 0.503 41 I N 0.725 121.272 120.570 -0.039 0.000 2.662 41 I HA 0.015 4.184 4.170 -0.001 0.000 0.291 41 I C 1.745 177.848 176.117 -0.022 0.000 1.046 41 I CA -0.552 60.732 61.300 -0.028 0.000 1.361 41 I CB 1.168 39.135 38.000 -0.055 0.000 1.429 41 I HN -0.102 nan 8.210 nan 0.000 0.558 42 E N 3.779 123.973 120.200 -0.010 0.000 2.407 42 E HA -0.242 4.107 4.350 -0.001 0.000 0.321 42 E C 1.673 178.265 176.600 -0.014 0.000 0.845 42 E CA 1.558 57.953 56.400 -0.008 0.000 1.789 42 E CB -0.290 29.409 29.700 -0.001 0.000 0.811 42 E HN 0.889 nan 8.360 nan 0.000 0.585 43 G N 0.625 109.419 108.800 -0.011 0.000 2.657 43 G HA2 -0.122 3.837 3.960 -0.001 0.000 0.210 43 G HA3 -0.122 3.837 3.960 -0.001 0.000 0.210 43 G C 0.663 175.550 174.900 -0.020 0.000 1.145 43 G CA 0.198 45.290 45.100 -0.013 0.000 0.776 43 G HN 0.234 nan 8.290 nan 0.000 0.540 44 I N 2.284 122.836 120.570 -0.029 0.000 2.363 44 I HA 0.121 4.291 4.170 -0.001 0.000 0.292 44 I C 1.190 177.284 176.117 -0.039 0.000 1.075 44 I CA -0.499 60.777 61.300 -0.041 0.000 1.333 44 I CB 0.814 38.777 38.000 -0.063 0.000 1.415 44 I HN 0.154 nan 8.210 nan 0.000 0.502 45 S N 4.856 120.536 115.700 -0.034 0.000 2.596 45 S HA 0.224 4.694 4.470 -0.001 0.000 0.262 45 S C 0.881 175.460 174.600 -0.036 0.000 1.218 45 S CA -0.387 57.795 58.200 -0.030 0.000 0.998 45 S CB 0.908 64.093 63.200 -0.025 0.000 1.060 45 S HN 0.634 nan 8.310 nan 0.000 0.552 46 E N 0.759 120.941 120.200 -0.031 0.000 2.075 46 E HA -0.060 4.290 4.350 -0.001 0.000 0.190 46 E C 2.111 178.691 176.600 -0.034 0.000 0.969 46 E CA 0.912 57.292 56.400 -0.033 0.000 0.815 46 E CB -0.187 29.497 29.700 -0.026 0.000 0.776 46 E HN 0.822 nan 8.360 nan 0.000 0.457 47 K N 1.156 121.538 120.400 -0.030 0.000 2.211 47 K HA 0.051 4.371 4.320 -0.001 0.000 0.203 47 K C 2.124 178.703 176.600 -0.035 0.000 1.050 47 K CA 1.169 57.438 56.287 -0.030 0.000 0.945 47 K CB -0.068 32.417 32.500 -0.024 0.000 0.732 47 K HN 0.016 nan 8.250 nan 0.000 0.451 48 A N 1.758 124.556 122.820 -0.036 0.000 1.873 48 A HA 0.032 4.352 4.320 -0.001 0.000 0.215 48 A C 2.511 180.063 177.584 -0.053 0.000 1.186 48 A CA 1.594 53.606 52.037 -0.041 0.000 0.616 48 A CB -0.832 18.145 19.000 -0.038 0.000 0.823 48 A HN 0.476 nan 8.150 nan 0.000 0.442 49 A N -0.176 122.609 122.820 -0.058 0.000 1.873 49 A HA 0.233 4.552 4.320 -0.001 0.000 0.215 49 A C 2.506 180.051 177.584 -0.065 0.000 1.186 49 A CA 1.916 53.909 52.037 -0.074 0.000 0.616 49 A CB -1.052 17.900 19.000 -0.079 0.000 0.823 49 A HN 1.050 nan 8.150 nan 0.000 0.442 50 A N -0.297 122.492 122.820 -0.052 0.000 1.940 50 A HA -0.183 4.136 4.320 -0.001 0.000 0.219 50 A C 2.111 179.667 177.584 -0.048 0.000 1.176 50 A CA 2.133 54.143 52.037 -0.046 0.000 0.631 50 A CB -0.403 18.575 19.000 -0.037 0.000 0.814 50 A HN 0.555 nan 8.150 nan 0.000 0.446 51 K N -0.200 120.170 120.400 -0.049 0.000 2.031 51 K HA -0.083 4.236 4.320 -0.001 0.000 0.205 51 K C 2.183 178.744 176.600 -0.066 0.000 1.049 51 K CA 1.591 57.848 56.287 -0.051 0.000 0.939 51 K CB -0.284 32.189 32.500 -0.045 0.000 0.717 51 K HN 0.664 nan 8.250 nan 0.000 0.438 52 M N -0.564 118.993 119.600 -0.072 0.000 2.374 52 M HA -0.031 4.448 4.480 -0.001 0.000 0.264 52 M C 1.584 177.828 176.300 -0.095 0.000 1.067 52 M CA 1.414 56.659 55.300 -0.091 0.000 1.103 52 M CB -0.339 32.211 32.600 -0.084 0.000 1.402 52 M HN 0.020 nan 8.290 nan 0.000 0.444 53 I N 0.641 121.167 120.570 -0.073 0.000 2.233 53 I HA -0.193 3.976 4.170 -0.001 0.000 0.243 53 I C 2.893 178.971 176.117 -0.064 0.000 1.093 53 I CA 1.328 62.592 61.300 -0.060 0.000 1.380 53 I CB -0.403 37.567 38.000 -0.049 0.000 1.067 53 I HN 0.396 nan 8.210 nan 0.000 0.413 54 M N 0.987 120.550 119.600 -0.062 0.000 2.108 54 M HA -0.165 4.314 4.480 -0.001 0.000 0.261 54 M C 2.186 178.443 176.300 -0.071 0.000 1.066 54 M CA 2.335 57.600 55.300 -0.058 0.000 1.107 54 M CB -0.495 32.075 32.600 -0.049 0.000 1.356 54 M HN 0.306 nan 8.290 nan 0.000 0.406 55 G N -0.664 108.082 108.800 -0.090 0.000 2.422 55 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.218 55 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.218 55 G C 1.445 176.246 174.900 -0.165 0.000 1.146 55 G CA 0.876 45.905 45.100 -0.120 0.000 0.769 55 G HN 0.623 nan 8.290 nan 0.000 0.547 56 A N 0.677 123.389 122.820 -0.179 0.000 1.968 56 A HA 0.119 4.438 4.320 -0.001 0.000 0.217 56 A C 2.413 179.948 177.584 -0.082 0.000 1.169 56 A CA 1.234 53.151 52.037 -0.201 0.000 0.638 56 A CB -0.273 18.635 19.000 -0.153 0.000 0.812 56 A HN 0.338 nan 8.150 nan 0.000 0.446 57 R N -0.320 120.143 120.500 -0.062 0.000 2.120 57 R HA -0.104 4.235 4.340 -0.001 0.000 0.234 57 R C 1.746 178.023 176.300 -0.038 0.000 1.123 57 R CA 1.341 57.416 56.100 -0.041 0.000 0.975 57 R CB -0.274 29.994 30.300 -0.052 0.000 0.866 57 R HN 0.561 nan 8.270 nan 0.000 0.446 58 D N 0.360 120.730 120.400 -0.050 0.000 2.091 58 D HA -0.100 4.539 4.640 -0.001 0.000 0.199 58 D C 1.802 178.088 176.300 -0.022 0.000 0.980 58 D CA 1.001 54.978 54.000 -0.038 0.000 0.831 58 D CB 0.237 41.009 40.800 -0.047 0.000 0.987 58 D HN -0.012 nan 8.370 nan 0.000 0.460 59 L N 0.737 121.935 121.223 -0.042 0.000 2.079 59 L HA -0.168 4.171 4.340 -0.001 0.000 0.210 59 L C 2.591 179.500 176.870 0.065 0.000 1.081 59 L CA 1.080 55.921 54.840 0.003 0.000 0.752 59 L CB -0.850 41.172 42.059 -0.062 0.000 0.896 59 L HN 0.206 nan 8.230 nan 0.000 0.433 60 C N -0.882 118.453 119.300 0.059 0.000 2.576 60 C HA 0.080 4.540 4.460 -0.001 0.000 0.267 60 C C 0.723 175.735 174.990 0.037 0.000 1.364 60 C CA -0.559 58.505 59.018 0.075 0.000 1.723 60 C CB -1.614 26.176 27.740 0.083 0.000 1.778 60 C HN 0.675 nan 8.230 nan 0.000 0.572 61 D N 0.299 120.711 120.400 0.019 0.000 3.278 61 D HA -0.174 4.465 4.640 -0.001 0.000 0.233 61 D C -0.305 175.990 176.300 -0.008 0.000 1.149 61 D CA 0.449 54.454 54.000 0.008 0.000 0.957 61 D CB -0.817 39.995 40.800 0.021 0.000 0.913 61 D HN 0.509 nan 8.370 nan 0.000 0.409 62 L N 1.897 123.102 121.223 -0.031 0.000 2.825 62 L HA 0.562 4.901 4.340 -0.001 0.000 0.236 62 L C 1.471 178.275 176.870 -0.109 0.000 1.301 62 L CA -0.255 54.550 54.840 -0.059 0.000 0.977 62 L CB 0.589 42.612 42.059 -0.059 0.000 1.300 62 L HN 0.370 nan 8.230 nan 0.000 0.486 63 G N -0.543 108.199 108.800 -0.097 0.000 3.008 63 G HA2 0.530 4.489 3.960 -0.001 0.000 0.181 63 G HA3 0.530 4.489 3.960 -0.001 0.000 0.181 63 G C -0.736 174.053 174.900 -0.184 0.000 1.309 63 G CA -0.574 44.428 45.100 -0.163 0.000 1.009 63 G HN -0.006 nan 8.290 nan 0.000 0.584 64 F N 0.890 120.837 119.950 -0.005 0.000 2.399 64 F HA 0.453 4.979 4.527 -0.001 0.000 0.342 64 F C 0.763 176.561 175.800 -0.004 0.000 1.106 64 F CA 0.014 58.010 58.000 -0.006 0.000 1.196 64 F CB 1.359 40.355 39.000 -0.007 0.000 1.163 64 F HN -0.198 nan 8.300 nan 0.000 0.547 65 K N 2.014 122.528 120.400 0.190 0.000 2.427 65 K HA 0.589 4.908 4.320 -0.001 0.000 0.252 65 K C -1.050 175.602 176.600 0.086 0.000 0.931 65 K CA -0.690 55.659 56.287 0.104 0.000 0.793 65 K CB 2.160 34.696 32.500 0.060 0.000 1.211 65 K HN 0.712 nan 8.250 nan 0.000 0.426 66 S N -0.736 114.999 115.700 0.058 0.000 2.651 66 S HA 0.827 5.296 4.470 -0.001 0.000 0.279 66 S C 0.419 175.035 174.600 0.026 0.000 1.148 66 S CA -0.153 58.069 58.200 0.037 0.000 0.837 66 S CB 1.939 65.154 63.200 0.024 0.000 1.138 66 S HN 0.934 nan 8.310 nan 0.000 0.478 67 G N 1.266 110.077 108.800 0.018 0.000 2.566 67 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.280 67 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.280 67 G C 0.627 175.537 174.900 0.017 0.000 1.225 67 G CA 0.098 45.206 45.100 0.014 0.000 0.966 67 G HN 1.048 nan 8.290 nan 0.000 0.560 68 I N 1.760 122.340 120.570 0.017 0.000 2.502 68 I HA -0.112 4.057 4.170 -0.001 0.000 0.258 68 I C 2.229 178.359 176.117 0.021 0.000 1.172 68 I CA 2.312 63.623 61.300 0.018 0.000 1.430 68 I CB -1.446 36.564 38.000 0.018 0.000 1.086 68 I HN 0.424 nan 8.210 nan 0.000 0.440 69 D N 0.837 121.251 120.400 0.024 0.000 2.178 69 D HA -0.102 4.538 4.640 -0.001 0.000 0.202 69 D C 2.386 178.700 176.300 0.024 0.000 0.974 69 D CA 0.776 54.792 54.000 0.027 0.000 0.841 69 D CB -0.210 40.609 40.800 0.031 0.000 0.953 69 D HN 0.332 nan 8.370 nan 0.000 0.478 70 L N -0.036 121.200 121.223 0.021 0.000 2.191 70 L HA -0.091 4.248 4.340 -0.001 0.000 0.212 70 L C 2.239 179.116 176.870 0.012 0.000 1.103 70 L CA 0.598 55.447 54.840 0.015 0.000 0.769 70 L CB -0.307 41.760 42.059 0.012 0.000 0.908 70 L HN 0.058 nan 8.230 nan 0.000 0.438 71 L N -0.816 120.417 121.223 0.016 0.000 2.209 71 L HA -0.052 4.288 4.340 -0.001 0.000 0.207 71 L C 2.474 179.360 176.870 0.027 0.000 1.094 71 L CA 0.512 55.363 54.840 0.018 0.000 0.790 71 L CB -0.399 41.671 42.059 0.020 0.000 0.932 71 L HN 0.137 nan 8.230 nan 0.000 0.447 72 K N 0.088 120.506 120.400 0.030 0.000 2.217 72 K HA -0.138 4.181 4.320 -0.001 0.000 0.202 72 K C 2.018 178.643 176.600 0.041 0.000 1.051 72 K CA 0.877 57.187 56.287 0.038 0.000 0.952 72 K CB -0.150 32.371 32.500 0.036 0.000 0.736 72 K HN 0.164 nan 8.250 nan 0.000 0.453 73 Q N 1.459 121.277 119.800 0.031 0.000 2.049 73 Q HA -0.100 4.239 4.340 -0.001 0.000 0.198 73 Q C 2.042 178.059 176.000 0.029 0.000 0.971 73 Q CA 1.529 57.349 55.803 0.028 0.000 0.833 73 Q CB -0.147 28.601 28.738 0.016 0.000 0.896 73 Q HN 0.039 nan 8.270 nan 0.000 0.434 74 R N -0.389 120.122 120.500 0.019 0.000 2.193 74 R HA 0.087 4.426 4.340 -0.001 0.000 0.229 74 R C 1.871 178.196 176.300 0.041 0.000 1.110 74 R CA 1.538 57.645 56.100 0.013 0.000 0.988 74 R CB -0.526 29.770 30.300 -0.007 0.000 0.871 74 R HN 0.223 nan 8.270 nan 0.000 0.458 75 S N -0.933 114.801 115.700 0.058 0.000 2.522 75 S HA -0.064 4.405 4.470 -0.001 0.000 0.227 75 S C 1.457 176.131 174.600 0.124 0.000 0.986 75 S CA 1.081 59.333 58.200 0.088 0.000 0.929 75 S CB 0.001 63.249 63.200 0.080 0.000 0.769 75 S HN 0.693 nan 8.310 nan 0.000 0.529 76 T N -0.379 114.240 114.554 0.109 0.000 3.035 76 T HA 0.055 4.404 4.350 -0.001 0.000 0.268 76 T C 0.659 175.465 174.700 0.178 0.000 1.109 76 T CA 0.273 62.456 62.100 0.137 0.000 1.119 76 T CB -0.426 68.503 68.868 0.101 0.000 0.900 76 T HN 0.069 nan 8.240 nan 0.000 0.503 77 V N 5.006 124.998 119.914 0.130 0.000 2.370 77 V HA 0.233 4.352 4.120 -0.001 0.000 0.257 77 V C 0.613 176.789 176.094 0.136 0.000 1.064 77 V CA -1.586 60.761 62.300 0.079 0.000 0.975 77 V CB -0.925 30.905 31.823 0.013 0.000 1.067 77 V HN 0.547 nan 8.190 nan 0.000 0.485 78 W N 4.829 126.183 121.300 0.090 0.000 2.141 78 W HA 0.701 5.361 4.660 -0.000 0.000 0.354 78 W C -0.599 175.982 176.519 0.104 0.000 1.297 78 W CA -1.205 56.215 57.345 0.125 0.000 1.380 78 W CB 0.557 30.050 29.460 0.056 0.000 1.168 78 W HN 0.329 nan 8.180 nan 0.000 0.639 79 K N 1.225 121.819 120.400 0.325 0.000 2.464 79 K HA 0.495 4.814 4.320 -0.001 0.000 0.253 79 K C -1.537 175.161 176.600 0.164 0.000 0.933 79 K CA -1.136 55.183 56.287 0.053 0.000 0.801 79 K CB 2.636 35.233 32.500 0.163 0.000 1.271 79 K HN 0.290 nan 8.250 nan 0.000 0.430 80 L N 1.553 122.768 121.223 -0.014 0.000 2.295 80 L HA 0.340 4.679 4.340 -0.001 0.000 0.285 80 L C -0.109 176.714 176.870 -0.079 0.000 1.035 80 L CA 0.102 54.955 54.840 0.021 0.000 0.806 80 L CB 1.771 43.900 42.059 0.116 0.000 1.214 80 L HN 0.688 nan 8.230 nan 0.000 0.426 81 S N 1.730 117.291 115.700 -0.232 0.000 2.549 81 S HA 0.140 4.610 4.470 -0.001 0.000 0.283 81 S C 1.134 175.627 174.600 -0.177 0.000 1.320 81 S CA 0.204 58.301 58.200 -0.172 0.000 1.058 81 S CB 0.472 63.404 63.200 -0.447 0.000 0.882 81 S HN 0.847 nan 8.310 nan 0.000 0.498 82 T N 1.183 115.645 114.554 -0.154 0.000 3.122 82 T HA 0.225 4.574 4.350 -0.001 0.000 0.250 82 T C 0.874 175.455 174.700 -0.199 0.000 1.067 82 T CA 0.319 62.309 62.100 -0.184 0.000 0.966 82 T CB -0.390 68.339 68.868 -0.233 0.000 1.002 82 T HN 0.806 nan 8.240 nan 0.000 0.542 83 S N -0.268 115.288 115.700 -0.240 0.000 2.929 83 S HA -0.187 4.283 4.470 -0.001 0.000 0.271 83 S C 0.462 174.992 174.600 -0.116 0.000 1.295 83 S CA 1.024 59.100 58.200 -0.207 0.000 1.277 83 S CB -1.933 61.215 63.200 -0.088 0.000 1.557 83 S HN 0.857 nan 8.310 nan 0.000 0.666 84 S N 0.439 116.060 115.700 -0.132 0.000 2.480 84 S HA 0.609 5.079 4.470 -0.001 0.000 0.286 84 S C 1.115 175.683 174.600 -0.054 0.000 1.180 84 S CA 0.017 58.168 58.200 -0.081 0.000 1.075 84 S CB 1.352 64.443 63.200 -0.182 0.000 0.996 84 S HN 0.311 nan 8.310 nan 0.000 0.487 85 S N 4.010 119.703 115.700 -0.012 0.000 2.355 85 S HA -0.066 4.403 4.470 -0.001 0.000 0.222 85 S C 1.645 176.245 174.600 0.000 0.000 1.031 85 S CA 0.969 59.164 58.200 -0.009 0.000 0.993 85 S CB -0.315 62.889 63.200 0.006 0.000 0.859 85 S HN 0.852 nan 8.310 nan 0.000 0.453 86 E N 0.516 120.732 120.200 0.027 0.000 2.106 86 E HA -0.087 4.263 4.350 -0.001 0.000 0.192 86 E C 2.057 178.681 176.600 0.040 0.000 0.984 86 E CA 0.656 57.083 56.400 0.046 0.000 0.806 86 E CB -0.167 29.584 29.700 0.085 0.000 0.750 86 E HN 0.205 nan 8.360 nan 0.000 0.458 87 L N 1.660 122.882 121.223 -0.000 0.000 2.017 87 L HA -0.182 4.157 4.340 -0.001 0.000 0.208 87 L C 1.457 178.317 176.870 -0.016 0.000 1.073 87 L CA 1.902 56.721 54.840 -0.036 0.000 0.745 87 L CB -0.380 41.547 42.059 -0.219 0.000 0.894 87 L HN -0.018 nan 8.230 nan 0.000 0.432 88 D N -1.054 119.327 120.400 -0.032 0.000 2.123 88 D HA -0.204 4.436 4.640 -0.001 0.000 0.196 88 D C 2.357 178.655 176.300 -0.003 0.000 0.992 88 D CA 1.450 55.446 54.000 -0.007 0.000 0.833 88 D CB -0.343 40.463 40.800 0.010 0.000 0.954 88 D HN 0.441 nan 8.370 nan 0.000 0.455 89 S N 0.028 115.726 115.700 -0.003 0.000 2.378 89 S HA -0.172 4.297 4.470 -0.001 0.000 0.221 89 S C 2.214 176.821 174.600 0.011 0.000 1.037 89 S CA 1.723 59.922 58.200 -0.002 0.000 1.069 89 S CB -0.567 62.637 63.200 0.007 0.000 1.006 89 S HN 0.077 nan 8.310 nan 0.000 0.423 90 V N 2.091 122.030 119.914 0.042 0.000 2.453 90 V HA -0.174 3.946 4.120 -0.001 0.000 0.252 90 V C 2.296 178.421 176.094 0.052 0.000 1.068 90 V CA 1.885 64.225 62.300 0.066 0.000 1.070 90 V CB -0.782 31.129 31.823 0.146 0.000 0.664 90 V HN 0.512 nan 8.190 nan 0.000 0.461 91 L N 0.248 121.498 121.223 0.045 0.000 2.622 91 L HA 0.167 4.507 4.340 -0.001 0.000 0.233 91 L C 1.648 178.463 176.870 -0.091 0.000 1.156 91 L CA 0.825 55.641 54.840 -0.039 0.000 0.866 91 L CB -0.691 41.334 42.059 -0.058 0.000 0.980 91 L HN 0.580 nan 8.230 nan 0.000 0.448 92 G N -0.291 108.488 108.800 -0.035 0.000 2.198 92 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.257 92 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.257 92 G C 0.782 175.686 174.900 0.006 0.000 1.042 92 G CA 0.197 45.291 45.100 -0.010 0.000 0.791 92 G HN 0.635 nan 8.290 nan 0.000 0.502 93 G N -2.398 106.398 108.800 -0.006 0.000 2.612 93 G HA2 0.506 4.466 3.960 -0.001 0.000 0.200 93 G HA3 0.506 4.466 3.960 -0.001 0.000 0.200 93 G C 1.404 176.368 174.900 0.106 0.000 1.053 93 G CA 1.024 46.128 45.100 0.007 0.000 0.707 93 G HN 2.755 nan 8.290 nan 0.000 0.497 94 G N -0.947 107.895 108.800 0.071 0.000 2.323 94 G HA2 0.523 4.483 3.960 -0.001 0.000 0.291 94 G HA3 0.523 4.483 3.960 -0.001 0.000 0.291 94 G C -1.267 173.589 174.900 -0.074 0.000 1.278 94 G CA -0.403 44.742 45.100 0.075 0.000 0.860 94 G HN 0.918 nan 8.290 nan 0.000 0.504 95 L N 1.534 122.696 121.223 -0.101 0.000 2.385 95 L HA 0.311 4.651 4.340 -0.001 0.000 0.281 95 L C 0.591 177.290 176.870 -0.285 0.000 1.106 95 L CA -0.213 54.514 54.840 -0.189 0.000 0.856 95 L CB 0.510 42.496 42.059 -0.121 0.000 1.186 95 L HN 0.449 nan 8.230 nan 0.000 0.453 96 E N 2.029 122.044 120.200 -0.309 0.000 2.373 96 E HA 0.161 4.510 4.350 -0.001 0.000 0.267 96 E C -0.021 176.357 176.600 -0.370 0.000 1.032 96 E CA -0.346 55.874 56.400 -0.300 0.000 0.889 96 E CB 1.028 30.655 29.700 -0.120 0.000 0.984 96 E HN 0.664 nan 8.360 nan 0.000 0.425 97 S N 2.306 117.660 115.700 -0.576 0.000 2.632 97 S HA 0.117 4.586 4.470 -0.001 0.000 0.267 97 S C 0.413 174.887 174.600 -0.209 0.000 1.276 97 S CA -0.617 57.261 58.200 -0.535 0.000 0.998 97 S CB 1.407 64.044 63.200 -0.938 0.000 0.953 97 S HN 0.747 nan 8.310 nan 0.000 0.547 98 Q N -1.185 118.554 119.800 -0.101 0.000 2.374 98 Q HA -0.149 4.190 4.340 -0.001 0.000 0.218 98 Q C -0.625 175.358 176.000 -0.029 0.000 0.691 98 Q CA 1.201 56.978 55.803 -0.043 0.000 1.340 98 Q CB -2.028 26.690 28.738 -0.032 0.000 1.498 98 Q HN 0.790 nan 8.270 nan 0.000 0.739 99 S N -0.770 114.920 115.700 -0.018 0.000 2.588 99 S HA 0.647 5.117 4.470 -0.001 0.000 0.275 99 S C -0.553 174.067 174.600 0.033 0.000 1.130 99 S CA -0.729 57.490 58.200 0.031 0.000 0.855 99 S CB 2.676 65.972 63.200 0.160 0.000 1.116 99 S HN 0.053 nan 8.310 nan 0.000 0.472 100 V N 2.475 122.409 119.914 0.034 0.000 2.311 100 V HA 0.523 4.642 4.120 -0.001 0.000 0.275 100 V C 0.393 176.527 176.094 0.065 0.000 1.022 100 V CA -0.494 61.818 62.300 0.020 0.000 0.830 100 V CB 0.795 32.601 31.823 -0.029 0.000 1.012 100 V HN 0.978 nan 8.190 nan 0.000 0.452 101 T N 2.827 117.431 114.554 0.084 0.000 2.795 101 T HA 0.517 4.866 4.350 -0.001 0.000 0.282 101 T C -0.463 174.228 174.700 -0.015 0.000 0.980 101 T CA -0.535 61.616 62.100 0.085 0.000 1.012 101 T CB 1.430 70.336 68.868 0.063 0.000 0.936 101 T HN 0.793 nan 8.240 nan 0.000 0.457 102 E N 3.746 123.896 120.200 -0.084 0.000 2.191 102 E HA 0.445 4.795 4.350 -0.001 0.000 0.274 102 E C -1.564 174.937 176.600 -0.165 0.000 0.948 102 E CA -0.900 55.464 56.400 -0.061 0.000 0.802 102 E CB 0.934 30.602 29.700 -0.053 0.000 1.137 102 E HN 0.663 nan 8.360 nan 0.000 0.397 103 F N 2.479 122.489 119.950 0.099 0.000 2.434 103 F HA 0.500 5.026 4.527 -0.001 0.000 0.355 103 F C 0.238 176.110 175.800 0.121 0.000 1.115 103 F CA -0.488 57.580 58.000 0.114 0.000 1.010 103 F CB 1.841 40.851 39.000 0.018 0.000 1.234 103 F HN 0.506 nan 8.300 nan 0.000 0.439 104 A N 2.362 125.347 122.820 0.274 0.000 2.299 104 A HA 1.002 5.321 4.320 -0.001 0.000 0.332 104 A C 0.024 177.830 177.584 0.370 0.000 1.131 104 A CA -0.255 51.933 52.037 0.252 0.000 0.844 104 A CB 1.357 20.435 19.000 0.130 0.000 1.251 104 A HN 1.092 nan 8.150 nan 0.000 0.486 105 G N -1.311 107.691 108.800 0.336 0.000 2.347 105 G HA2 0.516 4.475 3.960 -0.001 0.000 0.303 105 G HA3 0.516 4.475 3.960 -0.001 0.000 0.303 105 G C -0.659 174.346 174.900 0.176 0.000 1.481 105 G CA -0.053 45.221 45.100 0.290 0.000 0.914 105 G HN 1.807 nan 8.290 nan 0.000 0.638 106 V N 0.908 120.878 119.914 0.093 0.000 3.367 106 V HA 0.453 4.572 4.120 -0.001 0.000 0.304 106 V C 1.101 177.200 176.094 0.008 0.000 1.131 106 V CA 0.368 62.688 62.300 0.033 0.000 1.233 106 V CB 0.259 32.022 31.823 -0.099 0.000 1.021 106 V HN 1.520 nan 8.190 nan 0.000 0.497 107 F N 3.637 123.626 119.950 0.064 0.000 2.602 107 F HA 0.512 5.038 4.527 -0.001 0.000 0.367 107 F C 1.188 177.017 175.800 0.048 0.000 1.126 107 F CA -0.280 57.755 58.000 0.058 0.000 1.321 107 F CB -0.498 38.529 39.000 0.045 0.000 1.094 107 F HN 1.105 nan 8.300 nan 0.000 0.594 108 G N 2.277 111.146 108.800 0.114 0.000 2.187 108 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.261 108 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.261 108 G C 0.849 175.701 174.900 -0.080 0.000 1.000 108 G CA 0.687 45.798 45.100 0.019 0.000 0.718 108 G HN 1.442 nan 8.290 nan 0.000 0.519 109 S N -1.066 114.600 115.700 -0.057 0.000 2.603 109 S HA 0.410 4.879 4.470 -0.001 0.000 0.220 109 S C 2.031 176.655 174.600 0.041 0.000 0.967 109 S CA 1.095 59.277 58.200 -0.029 0.000 0.920 109 S CB 0.330 63.540 63.200 0.016 0.000 0.773 109 S HN 2.291 nan 8.310 nan 0.000 0.529 110 G N 1.498 110.328 108.800 0.049 0.000 2.163 110 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.213 110 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.213 110 G C 0.726 175.650 174.900 0.040 0.000 0.991 110 G CA 0.174 45.313 45.100 0.066 0.000 0.653 110 G HN 0.478 nan 8.290 nan 0.000 0.518 111 K N -0.185 120.246 120.400 0.053 0.000 2.074 111 K HA -0.107 4.213 4.320 -0.001 0.000 0.209 111 K C 2.462 179.083 176.600 0.034 0.000 1.048 111 K CA 1.932 58.236 56.287 0.028 0.000 0.926 111 K CB -0.330 32.238 32.500 0.112 0.000 0.713 111 K HN 0.355 nan 8.250 nan 0.000 0.444 112 T N 1.404 116.021 114.554 0.106 0.000 2.857 112 T HA -0.086 4.263 4.350 -0.001 0.000 0.266 112 T C 1.802 176.647 174.700 0.242 0.000 1.048 112 T CA 0.866 63.095 62.100 0.216 0.000 1.139 112 T CB -0.031 68.961 68.868 0.207 0.000 0.874 112 T HN 0.179 nan 8.240 nan 0.000 0.455 113 Q N 0.789 120.637 119.800 0.079 0.000 2.124 113 Q HA 0.037 4.376 4.340 -0.001 0.000 0.202 113 Q C 2.357 178.391 176.000 0.058 0.000 0.977 113 Q CA 1.122 56.949 55.803 0.040 0.000 0.850 113 Q CB -0.563 28.184 28.738 0.015 0.000 0.901 113 Q HN 0.543 nan 8.270 nan 0.000 0.429 114 I N 0.134 120.673 120.570 -0.051 0.000 2.394 114 I HA -0.230 3.940 4.170 -0.001 0.000 0.251 114 I C 2.049 178.110 176.117 -0.094 0.000 1.136 114 I CA 0.668 61.848 61.300 -0.201 0.000 1.425 114 I CB -0.174 37.488 38.000 -0.563 0.000 1.079 114 I HN 0.161 nan 8.210 nan 0.000 0.425 115 M N -0.513 119.102 119.600 0.024 0.000 2.200 115 M HA -0.132 4.347 4.480 -0.001 0.000 0.265 115 M C 2.274 178.707 176.300 0.222 0.000 1.066 115 M CA 1.728 57.062 55.300 0.056 0.000 1.127 115 M CB -1.466 31.133 32.600 -0.002 0.000 1.379 115 M HN 0.314 nan 8.290 nan 0.000 0.420 116 H N -0.848 118.367 119.070 0.243 0.000 2.333 116 H HA -0.112 4.443 4.556 -0.001 0.000 0.302 116 H C 2.109 177.524 175.328 0.145 0.000 1.075 116 H CA 1.623 57.821 56.048 0.251 0.000 1.348 116 H CB -0.038 29.806 29.762 0.136 0.000 1.393 116 H HN 0.290 nan 8.280 nan 0.000 0.509 117 Q N 1.240 121.169 119.800 0.214 0.000 2.197 117 Q HA -0.119 4.221 4.340 -0.001 0.000 0.207 117 Q C 2.255 178.320 176.000 0.109 0.000 0.984 117 Q CA 1.807 57.685 55.803 0.125 0.000 0.869 117 Q CB -0.079 28.691 28.738 0.053 0.000 0.906 117 Q HN 0.180 nan 8.270 nan 0.000 0.426 118 S N -1.004 114.747 115.700 0.086 0.000 2.355 118 S HA -0.136 4.333 4.470 -0.001 0.000 0.222 118 S C 2.041 176.707 174.600 0.110 0.000 1.031 118 S CA 1.029 59.274 58.200 0.076 0.000 0.993 118 S CB -0.665 62.556 63.200 0.034 0.000 0.859 118 S HN 0.579 nan 8.310 nan 0.000 0.453 119 C N 1.402 120.779 119.300 0.128 0.000 2.403 119 C HA -0.037 4.422 4.460 -0.001 0.000 0.279 119 C C 2.608 177.661 174.990 0.105 0.000 1.269 119 C CA 0.519 59.614 59.018 0.128 0.000 1.774 119 C CB -1.376 26.468 27.740 0.173 0.000 1.993 119 C HN 0.409 nan 8.230 nan 0.000 0.496 120 V N 1.315 121.298 119.914 0.116 0.000 2.302 120 V HA -0.114 4.005 4.120 -0.001 0.000 0.243 120 V C 2.070 178.218 176.094 0.090 0.000 1.036 120 V CA 1.834 64.189 62.300 0.093 0.000 1.020 120 V CB -0.721 31.166 31.823 0.107 0.000 0.657 120 V HN 0.445 nan 8.190 nan 0.000 0.453 121 N N 0.429 119.226 118.700 0.162 0.000 2.430 121 N HA -0.118 4.622 4.740 -0.001 0.000 0.186 121 N C 1.689 177.297 175.510 0.163 0.000 1.032 121 N CA 0.894 54.112 53.050 0.280 0.000 0.893 121 N CB -0.379 38.361 38.487 0.422 0.000 0.957 121 N HN 0.360 nan 8.380 nan 0.000 0.442 122 L N 0.649 121.935 121.223 0.104 0.000 2.093 122 L HA -0.093 4.247 4.340 -0.001 0.000 0.208 122 L C 1.245 178.106 176.870 -0.014 0.000 1.085 122 L CA 1.329 56.205 54.840 0.059 0.000 0.755 122 L CB -0.139 41.963 42.059 0.072 0.000 0.904 122 L HN 0.116 nan 8.230 nan 0.000 0.435 123 Q N -0.061 119.726 119.800 -0.021 0.000 2.515 123 Q HA -0.047 4.293 4.340 -0.001 0.000 0.212 123 Q C 0.169 176.105 176.000 -0.106 0.000 0.970 123 Q CA 0.315 56.083 55.803 -0.058 0.000 0.941 123 Q CB -0.689 28.023 28.738 -0.044 0.000 0.998 123 Q HN 0.379 nan 8.270 nan 0.000 0.518 124 N N 0.639 119.248 118.700 -0.152 0.000 2.621 124 N HA 0.190 4.929 4.740 -0.001 0.000 0.237 124 N C -2.261 173.118 175.510 -0.218 0.000 0.997 124 N CA -2.132 50.752 53.050 -0.278 0.000 0.918 124 N CB 1.408 39.537 38.487 -0.597 0.000 1.122 124 N HN -0.252 nan 8.380 nan 0.000 0.510 125 P HA -0.163 nan 4.420 nan 0.000 0.219 125 P C 0.108 177.411 177.300 0.005 0.000 1.145 125 P CA 1.313 64.373 63.100 -0.067 0.000 0.813 125 P CB 0.277 31.947 31.700 -0.049 0.000 0.771 126 E N -2.403 117.783 120.200 -0.024 0.000 2.502 126 E HA 0.049 4.398 4.350 -0.001 0.000 0.194 126 E C 0.909 177.721 176.600 0.353 0.000 1.062 126 E CA 0.062 56.540 56.400 0.130 0.000 0.867 126 E CB -0.288 29.469 29.700 0.095 0.000 0.888 126 E HN 0.416 nan 8.360 nan 0.000 0.510 127 F N 0.074 119.954 119.950 -0.116 0.000 2.653 127 F HA 0.172 4.698 4.527 -0.000 0.000 0.304 127 F C 0.115 175.548 175.800 -0.612 0.000 1.092 127 F CA -0.570 57.226 58.000 -0.340 0.000 1.279 127 F CB 0.830 39.733 39.000 -0.160 0.000 1.044 127 F HN -0.077 nan 8.300 nan 0.000 0.564 128 L N 1.326 122.444 121.223 -0.175 0.000 2.301 128 L HA 0.291 4.631 4.340 -0.001 0.000 0.278 128 L C -0.743 176.229 176.870 0.170 0.000 1.022 128 L CA -0.319 54.486 54.840 -0.058 0.000 0.854 128 L CB 0.099 42.074 42.059 -0.140 0.000 1.226 128 L HN -0.135 nan 8.230 nan 0.000 0.429 129 F N 4.345 124.556 119.950 0.435 0.000 2.445 129 F HA 0.534 5.060 4.527 -0.001 0.000 0.359 129 F C 0.230 176.328 175.800 0.497 0.000 1.101 129 F CA -0.940 57.279 58.000 0.364 0.000 1.177 129 F CB -0.124 39.004 39.000 0.213 0.000 1.110 129 F HN 0.406 nan 8.300 nan 0.000 0.522 130 Y N -0.825 119.674 120.300 0.332 0.000 2.656 130 Y HA 0.439 4.988 4.550 -0.001 0.000 0.334 130 Y C -1.499 174.500 175.900 0.165 0.000 1.179 130 Y CA -1.649 56.601 58.100 0.250 0.000 1.050 130 Y CB 1.192 39.788 38.460 0.226 0.000 1.308 130 Y HN 0.425 nan 8.280 nan 0.000 0.456 131 D N 1.722 122.237 120.400 0.193 0.000 2.347 131 D HA 0.125 4.764 4.640 -0.001 0.000 0.235 131 D C 0.101 176.450 176.300 0.081 0.000 1.149 131 D CA 0.003 54.038 54.000 0.059 0.000 0.850 131 D CB 1.505 42.365 40.800 0.100 0.000 1.061 131 D HN 0.862 nan 8.370 nan 0.000 0.487 132 E N 1.926 122.081 120.200 -0.076 0.000 2.501 132 E HA -0.144 4.205 4.350 -0.001 0.000 0.203 132 E C 0.971 177.619 176.600 0.080 0.000 1.072 132 E CA 0.753 57.161 56.400 0.014 0.000 0.885 132 E CB 0.442 30.098 29.700 -0.074 0.000 0.813 132 E HN 0.460 nan 8.360 nan 0.000 0.556 133 E N -0.956 119.286 120.200 0.071 0.000 2.190 133 E HA 0.020 4.369 4.350 -0.001 0.000 0.191 133 E C 1.449 178.101 176.600 0.085 0.000 0.978 133 E CA 0.762 57.202 56.400 0.066 0.000 0.839 133 E CB 0.376 30.104 29.700 0.047 0.000 0.787 133 E HN 0.241 nan 8.360 nan 0.000 0.473 134 A N 0.400 123.289 122.820 0.115 0.000 2.288 134 A HA 0.221 4.541 4.320 -0.001 0.000 0.216 134 A C 0.647 178.318 177.584 0.145 0.000 1.199 134 A CA -0.013 52.094 52.037 0.117 0.000 0.891 134 A CB 0.875 19.944 19.000 0.114 0.000 0.923 134 A HN -0.002 nan 8.150 nan 0.000 0.500 135 V N 2.213 122.253 119.914 0.209 0.000 2.398 135 V HA 0.311 4.431 4.120 -0.001 0.000 0.282 135 V C 0.301 176.524 176.094 0.216 0.000 1.014 135 V CA -0.475 61.942 62.300 0.196 0.000 0.838 135 V CB 0.890 32.866 31.823 0.255 0.000 1.018 135 V HN 0.491 nan 8.190 nan 0.000 0.432 136 S N 3.975 119.734 115.700 0.098 0.000 2.589 136 S HA 0.248 4.717 4.470 -0.001 0.000 0.265 136 S C 1.013 175.644 174.600 0.053 0.000 1.342 136 S CA -0.266 57.988 58.200 0.090 0.000 1.005 136 S CB 1.061 64.284 63.200 0.038 0.000 0.909 136 S HN 0.657 nan 8.310 nan 0.000 0.555 137 K N 1.259 121.709 120.400 0.083 0.000 2.097 137 K HA -0.029 4.291 4.320 -0.001 0.000 0.205 137 K C 2.272 178.840 176.600 -0.053 0.000 1.050 137 K CA 1.184 57.499 56.287 0.047 0.000 0.938 137 K CB -0.841 31.700 32.500 0.069 0.000 0.718 137 K HN 0.839 nan 8.250 nan 0.000 0.442 138 G N 0.996 109.771 108.800 -0.041 0.000 2.443 138 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.219 138 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.219 138 G C 1.241 176.084 174.900 -0.096 0.000 1.131 138 G CA 0.420 45.484 45.100 -0.060 0.000 0.775 138 G HN 0.363 nan 8.290 nan 0.000 0.547 139 E N 0.331 120.463 120.200 -0.114 0.000 2.268 139 E HA -0.065 4.285 4.350 -0.001 0.000 0.195 139 E C 1.738 178.194 176.600 -0.241 0.000 0.995 139 E CA 1.103 57.419 56.400 -0.140 0.000 0.836 139 E CB 0.067 29.698 29.700 -0.116 0.000 0.763 139 E HN 0.394 nan 8.360 nan 0.000 0.491 140 V N -1.978 117.738 119.914 -0.329 0.000 3.006 140 V HA 0.550 4.669 4.120 -0.001 0.000 0.357 140 V C 0.159 176.076 176.094 -0.295 0.000 1.377 140 V CA -0.188 61.845 62.300 -0.445 0.000 1.198 140 V CB 0.348 31.719 31.823 -0.754 0.000 1.216 140 V HN 0.179 nan 8.190 nan 0.000 0.520 141 A N 0.436 123.141 122.820 -0.191 0.000 2.276 141 A HA 0.651 4.970 4.320 -0.001 0.000 0.300 141 A C 0.625 178.144 177.584 -0.109 0.000 1.235 141 A CA -0.144 51.816 52.037 -0.129 0.000 0.867 141 A CB 0.252 19.198 19.000 -0.089 0.000 1.137 141 A HN 0.705 nan 8.150 nan 0.000 0.527 142 Q N 0.245 119.987 119.800 -0.097 0.000 2.461 142 Q HA -0.112 4.227 4.340 -0.001 0.000 0.298 142 Q C -2.338 173.618 176.000 -0.072 0.000 1.399 142 Q CA 0.491 56.250 55.803 -0.073 0.000 0.778 142 Q CB -1.674 27.031 28.738 -0.054 0.000 1.130 142 Q HN 0.757 nan 8.270 nan 0.000 0.407 143 P HA 0.173 nan 4.420 nan 0.000 0.272 143 P C -0.427 176.861 177.300 -0.021 0.000 1.230 143 P CA 0.258 63.308 63.100 -0.083 0.000 0.788 143 P CB 0.857 32.473 31.700 -0.139 0.000 0.949 144 K N 0.305 120.721 120.400 0.026 0.000 2.502 144 K HA 0.715 5.034 4.320 -0.001 0.000 0.257 144 K C -0.821 175.851 176.600 0.120 0.000 0.938 144 K CA -0.784 55.559 56.287 0.094 0.000 0.819 144 K CB 2.503 35.130 32.500 0.213 0.000 1.333 144 K HN 0.496 nan 8.250 nan 0.000 0.434 145 A N 1.171 124.074 122.820 0.137 0.000 2.299 145 A HA 0.808 5.128 4.320 -0.001 0.000 0.332 145 A C -1.059 176.630 177.584 0.176 0.000 1.131 145 A CA -0.674 51.439 52.037 0.128 0.000 0.844 145 A CB 1.196 20.257 19.000 0.102 0.000 1.251 145 A HN 0.346 nan 8.150 nan 0.000 0.486 146 V N 0.889 120.865 119.914 0.103 0.000 2.462 146 V HA 0.216 4.335 4.120 -0.001 0.000 0.288 146 V C -1.523 174.587 176.094 0.027 0.000 1.020 146 V CA -0.137 62.208 62.300 0.075 0.000 0.857 146 V CB 1.018 32.843 31.823 0.004 0.000 1.013 146 V HN 0.793 nan 8.190 nan 0.000 0.431 147 Y N 5.521 125.729 120.300 -0.153 0.000 2.504 147 Y HA 0.553 5.102 4.550 -0.001 0.000 0.339 147 Y C 0.314 176.075 175.900 -0.231 0.000 0.974 147 Y CA -0.590 57.382 58.100 -0.212 0.000 1.232 147 Y CB 0.935 39.153 38.460 -0.403 0.000 1.108 147 Y HN 0.558 nan 8.280 nan 0.000 0.509 148 I N 5.443 126.011 120.570 -0.002 0.000 2.294 148 I HA 0.041 4.210 4.170 -0.001 0.000 0.295 148 I C -0.276 175.900 176.117 0.099 0.000 1.098 148 I CA -0.083 61.214 61.300 -0.006 0.000 1.277 148 I CB 0.222 38.250 38.000 0.047 0.000 1.434 148 I HN 0.551 nan 8.210 nan 0.000 0.498 149 D N 4.870 125.338 120.400 0.115 0.000 2.365 149 D HA 0.099 4.738 4.640 -0.001 0.000 0.237 149 D C 0.908 177.252 176.300 0.073 0.000 1.190 149 D CA 0.184 54.288 54.000 0.174 0.000 0.867 149 D CB 1.220 42.092 40.800 0.121 0.000 1.050 149 D HN 0.399 nan 8.370 nan 0.000 0.491 150 T N 1.996 116.614 114.554 0.106 0.000 2.939 150 T HA -0.059 4.291 4.350 -0.001 0.000 0.254 150 T C 0.875 175.603 174.700 0.047 0.000 1.041 150 T CA 0.592 62.735 62.100 0.072 0.000 1.142 150 T CB 0.176 69.114 68.868 0.117 0.000 0.874 150 T HN 0.387 nan 8.240 nan 0.000 0.452 151 D N 0.484 120.938 120.400 0.090 0.000 2.289 151 D HA 0.147 4.787 4.640 -0.001 0.000 0.207 151 D C 1.503 177.837 176.300 0.057 0.000 0.966 151 D CA 0.821 54.871 54.000 0.083 0.000 0.868 151 D CB -0.154 40.716 40.800 0.117 0.000 0.943 151 D HN 0.513 nan 8.370 nan 0.000 0.514 152 G N 0.992 109.823 108.800 0.052 0.000 2.142 152 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.225 152 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.225 152 G C 0.806 175.756 174.900 0.083 0.000 1.015 152 G CA 0.698 45.817 45.100 0.032 0.000 0.716 152 G HN 0.378 nan 8.290 nan 0.000 0.508 153 T N -2.222 112.416 114.554 0.139 0.000 3.092 153 T HA 0.482 4.831 4.350 -0.001 0.000 0.258 153 T C 0.742 175.550 174.700 0.180 0.000 1.031 153 T CA -0.177 62.008 62.100 0.142 0.000 0.925 153 T CB 0.337 69.298 68.868 0.155 0.000 1.036 153 T HN 0.749 nan 8.240 nan 0.000 0.544 154 F N 3.500 123.458 119.950 0.014 0.000 2.563 154 F HA 0.448 4.975 4.527 -0.001 0.000 0.363 154 F C 0.269 176.078 175.800 0.015 0.000 1.123 154 F CA -0.801 57.135 58.000 -0.106 0.000 1.307 154 F CB 0.448 39.206 39.000 -0.404 0.000 1.115 154 F HN -0.094 nan 8.300 nan 0.000 0.592 155 R N 6.914 126.975 120.500 -0.731 0.000 2.507 155 R HA 0.221 4.560 4.340 -0.001 0.000 0.298 155 R C -2.216 173.649 176.300 -0.724 0.000 1.087 155 R CA -1.797 53.968 56.100 -0.557 0.000 0.917 155 R CB 1.242 31.345 30.300 -0.329 0.000 1.173 155 R HN 0.342 nan 8.270 nan 0.000 0.472 156 P HA -0.166 nan 4.420 nan 0.000 0.215 156 P C 0.539 177.727 177.300 -0.187 0.000 1.153 156 P CA 1.257 64.160 63.100 -0.329 0.000 0.853 156 P CB 0.585 32.212 31.700 -0.122 0.000 0.788 157 E N -0.454 119.648 120.200 -0.163 0.000 2.033 157 E HA -0.244 4.106 4.350 -0.001 0.000 0.199 157 E C 2.174 178.717 176.600 -0.095 0.000 1.011 157 E CA 1.327 57.663 56.400 -0.106 0.000 0.815 157 E CB -0.794 28.848 29.700 -0.098 0.000 0.755 157 E HN -0.024 nan 8.360 nan 0.000 0.451 158 R N 0.489 120.907 120.500 -0.136 0.000 2.117 158 R HA -0.115 4.225 4.340 -0.001 0.000 0.243 158 R C 1.974 178.261 176.300 -0.021 0.000 1.143 158 R CA 1.164 57.199 56.100 -0.109 0.000 0.968 158 R CB -0.541 29.608 30.300 -0.252 0.000 0.863 158 R HN 0.218 nan 8.270 nan 0.000 0.444 159 I N -0.213 120.348 120.570 -0.015 0.000 2.252 159 I HA -0.222 3.947 4.170 -0.001 0.000 0.245 159 I C 1.935 178.065 176.117 0.023 0.000 1.102 159 I CA 1.178 62.506 61.300 0.047 0.000 1.385 159 I CB -0.739 37.290 38.000 0.047 0.000 1.064 159 I HN 0.194 nan 8.210 nan 0.000 0.414 160 M N -0.116 119.477 119.600 -0.012 0.000 2.099 160 M HA -0.217 4.262 4.480 -0.001 0.000 0.262 160 M C 2.265 178.553 176.300 -0.019 0.000 1.067 160 M CA 1.548 56.836 55.300 -0.020 0.000 1.124 160 M CB -1.328 31.251 32.600 -0.035 0.000 1.353 160 M HN 0.312 nan 8.290 nan 0.000 0.410 161 Q N 0.484 120.280 119.800 -0.007 0.000 2.014 161 Q HA -0.192 4.148 4.340 -0.001 0.000 0.207 161 Q C 2.018 178.075 176.000 0.096 0.000 0.993 161 Q CA 2.059 57.877 55.803 0.027 0.000 0.850 161 Q CB -0.112 28.658 28.738 0.054 0.000 0.916 161 Q HN 0.475 nan 8.270 nan 0.000 0.417 162 M N -0.122 119.541 119.600 0.105 0.000 2.279 162 M HA -0.153 4.327 4.480 -0.001 0.000 0.264 162 M C 2.243 178.606 176.300 0.105 0.000 1.062 162 M CA 1.264 56.645 55.300 0.136 0.000 1.099 162 M CB -0.272 32.395 32.600 0.111 0.000 1.394 162 M HN 0.377 nan 8.290 nan 0.000 0.426 163 A N 0.440 123.289 122.820 0.048 0.000 1.855 163 A HA -0.191 4.128 4.320 -0.001 0.000 0.215 163 A C 2.026 179.600 177.584 -0.017 0.000 1.191 163 A CA 2.049 54.095 52.037 0.015 0.000 0.613 163 A CB -0.611 18.386 19.000 -0.005 0.000 0.829 163 A HN 0.428 nan 8.150 nan 0.000 0.442 164 E N 0.210 120.364 120.200 -0.076 0.000 2.031 164 E HA -0.224 4.126 4.350 -0.001 0.000 0.193 164 E C 1.746 178.276 176.600 -0.116 0.000 0.994 164 E CA 1.760 58.077 56.400 -0.139 0.000 0.800 164 E CB -0.732 28.820 29.700 -0.246 0.000 0.752 164 E HN 0.681 nan 8.360 nan 0.000 0.447 165 H N -0.549 118.528 119.070 0.012 0.000 2.539 165 H HA -0.050 4.505 4.556 -0.001 0.000 0.292 165 H C 1.018 176.366 175.328 0.033 0.000 1.069 165 H CA 1.300 57.362 56.048 0.022 0.000 1.244 165 H CB -0.110 29.668 29.762 0.027 0.000 1.365 165 H HN 0.315 nan 8.280 nan 0.000 0.575 166 A N -0.968 121.920 122.820 0.113 0.000 2.470 166 A HA 0.458 4.778 4.320 -0.001 0.000 0.251 166 A C 2.015 179.604 177.584 0.008 0.000 1.245 166 A CA 0.735 52.821 52.037 0.082 0.000 0.932 166 A CB 0.307 19.362 19.000 0.092 0.000 1.037 166 A HN 0.399 nan 8.150 nan 0.000 0.522 167 G N -0.087 108.710 108.800 -0.005 0.000 2.320 167 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.242 167 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.242 167 G C 0.397 175.268 174.900 -0.049 0.000 1.033 167 G CA 0.291 45.373 45.100 -0.030 0.000 0.620 167 G HN 0.477 nan 8.290 nan 0.000 0.517 168 I N 1.503 122.040 120.570 -0.056 0.000 2.993 168 I HA 0.257 4.427 4.170 -0.001 0.000 0.286 168 I C 0.563 176.651 176.117 -0.049 0.000 1.215 168 I CA 0.044 61.307 61.300 -0.061 0.000 1.393 168 I CB 0.427 38.389 38.000 -0.064 0.000 1.371 168 I HN 0.196 nan 8.210 nan 0.000 0.602 169 D N 2.591 122.962 120.400 -0.048 0.000 2.249 169 D HA 0.243 4.883 4.640 -0.001 0.000 0.246 169 D C 0.951 177.229 176.300 -0.037 0.000 1.114 169 D CA -0.030 53.944 54.000 -0.044 0.000 0.854 169 D CB 1.731 42.505 40.800 -0.043 0.000 1.132 169 D HN 0.578 nan 8.370 nan 0.000 0.461 170 G N 2.768 111.547 108.800 -0.036 0.000 2.459 170 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.217 170 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.217 170 G C 1.263 176.148 174.900 -0.025 0.000 1.183 170 G CA 0.935 46.018 45.100 -0.027 0.000 0.776 170 G HN 0.541 nan 8.290 nan 0.000 0.552 171 Q N 0.377 120.158 119.800 -0.031 0.000 2.181 171 Q HA -0.073 4.267 4.340 -0.001 0.000 0.205 171 Q C 2.553 178.528 176.000 -0.041 0.000 0.980 171 Q CA 2.112 57.895 55.803 -0.034 0.000 0.862 171 Q CB -0.805 27.912 28.738 -0.036 0.000 0.905 171 Q HN 0.422 nan 8.270 nan 0.000 0.429 172 T N -0.666 113.864 114.554 -0.041 0.000 2.803 172 T HA -0.114 4.235 4.350 -0.001 0.000 0.269 172 T C 1.689 176.360 174.700 -0.047 0.000 1.052 172 T CA 1.375 63.446 62.100 -0.047 0.000 1.136 172 T CB -0.245 68.595 68.868 -0.046 0.000 0.864 172 T HN 0.112 nan 8.240 nan 0.000 0.467 173 V N 1.209 121.104 119.914 -0.031 0.000 2.407 173 V HA 0.006 4.125 4.120 -0.001 0.000 0.245 173 V C 2.434 178.514 176.094 -0.023 0.000 1.041 173 V CA 1.120 63.410 62.300 -0.016 0.000 1.040 173 V CB -0.560 31.272 31.823 0.016 0.000 0.671 173 V HN 0.445 nan 8.190 nan 0.000 0.455 174 L N -0.206 121.006 121.223 -0.018 0.000 2.131 174 L HA -0.156 4.183 4.340 -0.001 0.000 0.210 174 L C 2.151 178.960 176.870 -0.101 0.000 1.092 174 L CA 1.342 56.168 54.840 -0.024 0.000 0.759 174 L CB -0.646 41.410 42.059 -0.005 0.000 0.903 174 L HN 0.367 nan 8.230 nan 0.000 0.435 175 D N 0.041 120.376 120.400 -0.108 0.000 2.277 175 D HA -0.090 4.550 4.640 -0.001 0.000 0.208 175 D C 0.914 177.074 176.300 -0.233 0.000 0.962 175 D CA 0.924 54.831 54.000 -0.156 0.000 0.865 175 D CB -0.040 40.694 40.800 -0.110 0.000 0.939 175 D HN 0.365 nan 8.370 nan 0.000 0.510 176 N N -0.839 117.746 118.700 -0.191 0.000 2.275 176 N HA 0.077 4.817 4.740 -0.001 0.000 0.236 176 N C -1.023 174.372 175.510 -0.192 0.000 1.154 176 N CA 0.078 53.009 53.050 -0.199 0.000 0.866 176 N CB 1.198 39.631 38.487 -0.091 0.000 1.093 176 N HN -0.197 nan 8.380 nan 0.000 0.515 177 T N 0.502 114.898 114.554 -0.263 0.000 2.906 177 T HA 0.354 4.703 4.350 -0.001 0.000 0.302 177 T C -0.818 173.715 174.700 -0.279 0.000 1.002 177 T CA -0.495 61.511 62.100 -0.157 0.000 0.988 177 T CB 0.437 69.269 68.868 -0.061 0.000 0.972 177 T HN -0.066 nan 8.240 nan 0.000 0.447 178 F N 2.382 122.258 119.950 -0.122 0.000 2.420 178 F HA 0.514 5.041 4.527 -0.001 0.000 0.352 178 F C 0.415 176.068 175.800 -0.246 0.000 1.108 178 F CA -0.824 57.080 58.000 -0.159 0.000 1.162 178 F CB 0.774 39.699 39.000 -0.125 0.000 1.118 178 F HN 0.159 nan 8.300 nan 0.000 0.510 179 V N 2.812 122.622 119.914 -0.174 0.000 2.513 179 V HA 0.804 4.924 4.120 -0.001 0.000 0.299 179 V C -0.314 175.598 176.094 -0.303 0.000 1.035 179 V CA -0.952 61.137 62.300 -0.351 0.000 0.889 179 V CB 1.619 33.029 31.823 -0.688 0.000 0.988 179 V HN 0.867 nan 8.190 nan 0.000 0.440 180 A N 4.043 126.627 122.820 -0.394 0.000 2.363 180 A HA 0.753 5.072 4.320 -0.001 0.000 0.296 180 A C -0.433 176.864 177.584 -0.479 0.000 1.237 180 A CA -0.753 50.861 52.037 -0.706 0.000 0.773 180 A CB 0.833 18.951 19.000 -1.469 0.000 1.153 180 A HN 0.742 nan 8.150 nan 0.000 0.473 181 R N 2.323 122.680 120.500 -0.238 0.000 2.248 181 R HA 0.570 4.909 4.340 -0.001 0.000 0.328 181 R C -0.143 176.177 176.300 0.033 0.000 1.067 181 R CA 0.477 56.500 56.100 -0.129 0.000 0.924 181 R CB 0.290 30.503 30.300 -0.145 0.000 1.013 181 R HN 0.829 nan 8.270 nan 0.000 0.454 182 A N 4.832 127.670 122.820 0.031 0.000 2.288 182 A HA 0.373 4.693 4.320 -0.001 0.000 0.320 182 A C -0.806 176.736 177.584 -0.070 0.000 1.217 182 A CA -0.619 51.527 52.037 0.181 0.000 0.840 182 A CB 0.461 19.628 19.000 0.279 0.000 1.179 182 A HN 0.909 nan 8.150 nan 0.000 0.504 183 Y N 1.668 122.023 120.300 0.092 0.000 2.457 183 Y HA 0.144 4.693 4.550 -0.001 0.000 0.263 183 Y C 1.027 176.925 175.900 -0.004 0.000 1.164 183 Y CA 0.505 58.632 58.100 0.044 0.000 1.274 183 Y CB 0.228 38.707 38.460 0.032 0.000 1.097 183 Y HN 0.870 nan 8.280 nan 0.000 0.523 184 N N -2.577 116.176 118.700 0.089 0.000 3.116 184 N HA 0.060 4.799 4.740 -0.001 0.000 0.244 184 N C 0.309 175.743 175.510 -0.128 0.000 1.485 184 N CA 0.115 53.146 53.050 -0.032 0.000 0.884 184 N CB 1.016 39.478 38.487 -0.042 0.000 1.415 184 N HN -0.086 nan 8.380 nan 0.000 0.524 185 S N -0.457 115.065 115.700 -0.297 0.000 2.400 185 S HA -0.193 4.277 4.470 -0.001 0.000 0.232 185 S C 0.826 175.248 174.600 -0.297 0.000 1.025 185 S CA 1.405 59.287 58.200 -0.530 0.000 0.993 185 S CB -0.476 62.057 63.200 -1.112 0.000 0.808 185 S HN 0.549 nan 8.310 nan 0.000 0.478 186 D N 1.801 122.087 120.400 -0.189 0.000 2.078 186 D HA -0.055 4.584 4.640 -0.001 0.000 0.193 186 D C 2.072 178.280 176.300 -0.153 0.000 0.990 186 D CA 1.544 55.466 54.000 -0.130 0.000 0.827 186 D CB -0.337 40.405 40.800 -0.097 0.000 0.975 186 D HN 0.448 nan 8.370 nan 0.000 0.451 187 M N 0.599 120.109 119.600 -0.151 0.000 2.159 187 M HA -0.185 4.294 4.480 -0.001 0.000 0.263 187 M C 2.374 178.573 176.300 -0.168 0.000 1.063 187 M CA 1.178 56.317 55.300 -0.268 0.000 1.110 187 M CB -0.224 32.309 32.600 -0.111 0.000 1.374 187 M HN 0.005 nan 8.290 nan 0.000 0.411 188 Q N 0.686 120.476 119.800 -0.017 0.000 2.020 188 Q HA -0.198 4.141 4.340 -0.001 0.000 0.202 188 Q C 2.024 178.031 176.000 0.012 0.000 0.982 188 Q CA 1.718 57.567 55.803 0.076 0.000 0.838 188 Q CB -0.017 28.715 28.738 -0.010 0.000 0.899 188 Q HN 0.523 nan 8.270 nan 0.000 0.423 189 M N -0.148 119.364 119.600 -0.147 0.000 2.099 189 M HA -0.163 4.317 4.480 -0.001 0.000 0.262 189 M C 2.222 178.532 176.300 0.015 0.000 1.067 189 M CA 0.872 56.097 55.300 -0.125 0.000 1.124 189 M CB -0.263 32.270 32.600 -0.112 0.000 1.353 189 M HN 0.277 nan 8.290 nan 0.000 0.410 190 L N 0.013 121.199 121.223 -0.062 0.000 2.083 190 L HA -0.114 4.225 4.340 -0.001 0.000 0.209 190 L C 1.996 178.860 176.870 -0.011 0.000 1.083 190 L CA 1.868 56.661 54.840 -0.080 0.000 0.752 190 L CB -0.671 41.269 42.059 -0.198 0.000 0.899 190 L HN 0.153 nan 8.230 nan 0.000 0.433 191 F N -0.817 119.152 119.950 0.032 0.000 2.134 191 F HA -0.215 4.312 4.527 -0.001 0.000 0.299 191 F C 2.433 178.259 175.800 0.044 0.000 1.097 191 F CA 0.733 58.752 58.000 0.031 0.000 1.264 191 F CB -0.398 38.623 39.000 0.035 0.000 1.001 191 F HN 0.203 nan 8.300 nan 0.000 0.479 192 A N -0.095 122.898 122.820 0.289 0.000 1.969 192 A HA -0.174 4.145 4.320 -0.001 0.000 0.218 192 A C 1.926 179.610 177.584 0.166 0.000 1.169 192 A CA 1.566 53.739 52.037 0.226 0.000 0.635 192 A CB -0.576 18.613 19.000 0.316 0.000 0.810 192 A HN 0.417 nan 8.150 nan 0.000 0.445 193 E N -0.217 120.070 120.200 0.144 0.000 2.158 193 E HA -0.064 4.286 4.350 -0.001 0.000 0.191 193 E C 1.163 177.808 176.600 0.076 0.000 0.982 193 E CA 0.740 57.199 56.400 0.099 0.000 0.823 193 E CB -0.033 29.710 29.700 0.071 0.000 0.766 193 E HN 0.492 nan 8.360 nan 0.000 0.468 194 K N 0.584 121.034 120.400 0.083 0.000 2.504 194 K HA 0.129 4.448 4.320 -0.001 0.000 0.199 194 K C 1.284 177.891 176.600 0.012 0.000 1.028 194 K CA 0.016 56.335 56.287 0.053 0.000 1.164 194 K CB 0.293 32.844 32.500 0.085 0.000 0.877 194 K HN 0.166 nan 8.250 nan 0.000 0.508 195 I N 0.767 121.347 120.570 0.017 0.000 2.876 195 I HA -0.156 4.013 4.170 -0.001 0.000 0.264 195 I C 1.794 177.831 176.117 -0.133 0.000 1.204 195 I CA 0.856 62.116 61.300 -0.065 0.000 1.485 195 I CB 0.014 38.007 38.000 -0.011 0.000 1.103 195 I HN 0.237 nan 8.210 nan 0.000 0.446 196 E N 1.036 121.213 120.200 -0.038 0.000 2.110 196 E HA -0.231 4.118 4.350 -0.001 0.000 0.193 196 E C 1.382 177.901 176.600 -0.135 0.000 0.988 196 E CA 1.279 57.642 56.400 -0.063 0.000 0.804 196 E CB -0.055 29.692 29.700 0.080 0.000 0.745 196 E HN 0.484 nan 8.360 nan 0.000 0.458 197 D N 0.749 121.088 120.400 -0.102 0.000 2.144 197 D HA -0.101 4.539 4.640 -0.001 0.000 0.200 197 D C 2.009 178.215 176.300 -0.155 0.000 0.978 197 D CA 0.626 54.566 54.000 -0.101 0.000 0.833 197 D CB -0.206 40.556 40.800 -0.063 0.000 0.961 197 D HN 0.128 nan 8.370 nan 0.000 0.470 198 L N 0.290 121.375 121.223 -0.229 0.000 2.131 198 L HA -0.114 4.226 4.340 -0.001 0.000 0.210 198 L C 2.297 178.993 176.870 -0.290 0.000 1.092 198 L CA 0.716 55.355 54.840 -0.335 0.000 0.759 198 L CB -0.229 41.505 42.059 -0.541 0.000 0.903 198 L HN 0.065 nan 8.230 nan 0.000 0.435 199 I N -0.579 119.803 120.570 -0.312 0.000 2.193 199 I HA -0.276 3.893 4.170 -0.001 0.000 0.240 199 I C 2.639 178.634 176.117 -0.203 0.000 1.084 199 I CA 1.089 62.197 61.300 -0.320 0.000 1.365 199 I CB -0.487 37.172 38.000 -0.568 0.000 1.064 199 I HN 0.369 nan 8.210 nan 0.000 0.410 200 Q N 1.918 121.619 119.800 -0.165 0.000 2.376 200 Q HA -0.240 4.100 4.340 -0.001 0.000 0.211 200 Q C 0.959 176.913 176.000 -0.077 0.000 0.986 200 Q CA 1.669 57.414 55.803 -0.096 0.000 0.886 200 Q CB -0.091 28.606 28.738 -0.069 0.000 0.927 200 Q HN 0.589 nan 8.270 nan 0.000 0.457 201 E N -1.035 119.111 120.200 -0.090 0.000 2.451 201 E HA 0.201 4.551 4.350 -0.001 0.000 0.194 201 E C 0.478 177.047 176.600 -0.051 0.000 1.027 201 E CA 0.250 56.614 56.400 -0.059 0.000 0.914 201 E CB 0.663 30.331 29.700 -0.054 0.000 1.054 201 E HN 0.575 nan 8.360 nan 0.000 0.461 202 G N 1.731 110.490 108.800 -0.069 0.000 2.159 202 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.256 202 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.256 202 G C -0.161 174.708 174.900 -0.051 0.000 0.977 202 G CA -0.412 44.654 45.100 -0.056 0.000 0.652 202 G HN 0.244 nan 8.290 nan 0.000 0.531 203 N N 0.864 119.522 118.700 -0.070 0.000 2.411 203 N HA 0.181 4.921 4.740 -0.001 0.000 0.259 203 N C -0.017 175.445 175.510 -0.079 0.000 1.103 203 N CA -0.308 52.721 53.050 -0.034 0.000 0.954 203 N CB 0.863 39.316 38.487 -0.057 0.000 1.085 203 N HN 0.253 nan 8.380 nan 0.000 0.485 204 N N 3.673 122.346 118.700 -0.045 0.000 3.027 204 N HA 0.020 4.759 4.740 -0.001 0.000 0.309 204 N C -0.310 175.170 175.510 -0.050 0.000 1.222 204 N CA -0.224 52.786 53.050 -0.068 0.000 1.187 204 N CB -0.238 38.207 38.487 -0.071 0.000 1.458 204 N HN 0.404 nan 8.380 nan 0.000 0.535 205 I N 1.823 122.344 120.570 -0.081 0.000 2.664 205 I HA -0.030 4.139 4.170 -0.001 0.000 0.284 205 I C 1.134 177.266 176.117 0.025 0.000 1.154 205 I CA 0.486 61.761 61.300 -0.042 0.000 1.402 205 I CB 0.526 38.449 38.000 -0.128 0.000 1.395 205 I HN 0.324 nan 8.210 nan 0.000 0.545 206 K N 5.042 125.492 120.400 0.084 0.000 2.438 206 K HA 0.310 4.630 4.320 -0.001 0.000 0.206 206 K C -0.611 176.166 176.600 0.296 0.000 1.081 206 K CA -0.248 56.163 56.287 0.207 0.000 1.053 206 K CB 0.953 33.502 32.500 0.082 0.000 0.908 206 K HN 0.448 nan 8.250 nan 0.000 0.556 207 L N 0.388 121.714 121.223 0.171 0.000 2.543 207 L HA 0.415 4.755 4.340 -0.001 0.000 0.265 207 L C -1.705 175.208 176.870 0.072 0.000 0.945 207 L CA -0.749 54.171 54.840 0.134 0.000 0.869 207 L CB 2.102 44.243 42.059 0.136 0.000 1.294 207 L HN -0.235 nan 8.230 nan 0.000 0.405 208 V N 5.112 125.051 119.914 0.041 0.000 2.540 208 V HA 0.759 4.878 4.120 -0.001 0.000 0.302 208 V C -0.725 175.341 176.094 -0.046 0.000 1.035 208 V CA -0.701 61.603 62.300 0.007 0.000 0.873 208 V CB 2.026 33.864 31.823 0.026 0.000 0.992 208 V HN 0.521 nan 8.190 nan 0.000 0.428 209 V N 5.709 125.553 119.914 -0.118 0.000 2.531 209 V HA 0.563 4.682 4.120 -0.001 0.000 0.301 209 V C -0.887 175.077 176.094 -0.217 0.000 1.034 209 V CA -0.434 61.721 62.300 -0.243 0.000 0.865 209 V CB 1.880 33.356 31.823 -0.578 0.000 0.995 209 V HN 0.711 nan 8.190 nan 0.000 0.424 210 I N 3.933 124.432 120.570 -0.118 0.000 2.420 210 I HA 0.509 4.678 4.170 -0.001 0.000 0.282 210 I C -0.736 175.381 176.117 -0.001 0.000 1.019 210 I CA 0.038 61.332 61.300 -0.009 0.000 1.130 210 I CB 1.486 39.541 38.000 0.091 0.000 1.262 210 I HN 0.593 nan 8.210 nan 0.000 0.454 211 D N 4.109 124.510 120.400 0.001 0.000 2.476 211 D HA 0.378 5.018 4.640 -0.001 0.000 0.251 211 D C -0.721 175.667 176.300 0.147 0.000 1.291 211 D CA -0.144 53.901 54.000 0.075 0.000 0.939 211 D CB 1.457 42.288 40.800 0.051 0.000 1.221 211 D HN 0.318 nan 8.370 nan 0.000 0.567 212 S N 2.746 118.536 115.700 0.150 0.000 2.672 212 S HA 0.347 4.816 4.470 -0.001 0.000 0.276 212 S C 0.797 175.504 174.600 0.179 0.000 1.207 212 S CA -0.669 57.623 58.200 0.154 0.000 1.002 212 S CB 1.118 64.412 63.200 0.157 0.000 0.998 212 S HN 0.516 nan 8.310 nan 0.000 0.542 213 L N 2.933 124.267 121.223 0.186 0.000 2.202 213 L HA 0.186 4.525 4.340 -0.001 0.000 0.205 213 L C 2.166 179.219 176.870 0.305 0.000 1.083 213 L CA 2.123 57.103 54.840 0.233 0.000 0.790 213 L CB -0.448 41.706 42.059 0.157 0.000 0.942 213 L HN 0.936 nan 8.230 nan 0.000 0.452 214 T N -5.257 109.448 114.554 0.251 0.000 2.990 214 T HA 0.126 4.475 4.350 -0.001 0.000 0.250 214 T C 1.794 176.676 174.700 0.305 0.000 1.041 214 T CA 0.511 62.784 62.100 0.287 0.000 1.010 214 T CB -0.152 68.821 68.868 0.174 0.000 1.003 214 T HN 0.209 nan 8.240 nan 0.000 0.499 215 S N 2.820 118.657 115.700 0.228 0.000 2.380 215 S HA -0.254 4.216 4.470 -0.001 0.000 0.229 215 S C 2.475 177.171 174.600 0.160 0.000 1.050 215 S CA 2.454 60.758 58.200 0.174 0.000 1.100 215 S CB -1.320 61.964 63.200 0.140 0.000 0.984 215 S HN 0.914 nan 8.310 nan 0.000 0.434 216 T N 0.619 115.258 114.554 0.142 0.000 2.674 216 T HA -0.097 4.252 4.350 -0.001 0.000 0.265 216 T C 1.545 176.254 174.700 0.014 0.000 1.039 216 T CA 1.447 63.555 62.100 0.014 0.000 1.150 216 T CB -1.018 67.772 68.868 -0.129 0.000 0.864 216 T HN 0.310 nan 8.240 nan 0.000 0.427 217 F N 3.114 123.155 119.950 0.152 0.000 2.202 217 F HA -0.016 4.510 4.527 -0.001 0.000 0.301 217 F C 2.797 178.745 175.800 0.248 0.000 1.082 217 F CA 1.420 59.577 58.000 0.261 0.000 1.313 217 F CB -0.455 38.681 39.000 0.226 0.000 1.024 217 F HN 0.271 nan 8.300 nan 0.000 0.495 218 R N 0.104 120.799 120.500 0.325 0.000 2.075 218 R HA -0.037 4.302 4.340 -0.001 0.000 0.226 218 R C 1.624 178.001 176.300 0.128 0.000 1.114 218 R CA 1.436 57.668 56.100 0.219 0.000 0.972 218 R CB -0.890 29.514 30.300 0.172 0.000 0.869 218 R HN 0.186 nan 8.270 nan 0.000 0.437 219 N N 1.181 119.930 118.700 0.082 0.000 2.289 219 N HA -0.135 4.605 4.740 -0.001 0.000 0.184 219 N C 1.335 176.820 175.510 -0.041 0.000 1.016 219 N CA 1.448 54.512 53.050 0.024 0.000 0.872 219 N CB 0.040 38.537 38.487 0.016 0.000 0.973 219 N HN 0.550 nan 8.380 nan 0.000 0.433 220 E N -0.276 119.862 120.200 -0.103 0.000 2.045 220 E HA -0.033 4.316 4.350 -0.001 0.000 0.190 220 E C 0.042 176.393 176.600 -0.415 0.000 0.968 220 E CA 0.536 56.737 56.400 -0.331 0.000 0.813 220 E CB -0.135 29.235 29.700 -0.550 0.000 0.780 220 E HN 0.327 nan 8.360 nan 0.000 0.455 221 Y N 2.563 122.902 120.300 0.064 0.000 2.830 221 Y HA 0.047 4.597 4.550 -0.001 0.000 0.371 221 Y C 1.597 177.537 175.900 0.066 0.000 1.246 221 Y CA -0.029 58.114 58.100 0.072 0.000 1.890 221 Y CB -0.704 37.821 38.460 0.107 0.000 1.995 221 Y HN 0.132 nan 8.280 nan 0.000 0.430 222 T N -2.024 112.581 114.554 0.084 0.000 2.588 222 T HA -0.108 4.241 4.350 -0.001 0.000 0.261 222 T C 1.519 176.269 174.700 0.084 0.000 1.069 222 T CA 0.651 62.794 62.100 0.072 0.000 1.172 222 T CB -0.853 68.034 68.868 0.031 0.000 0.863 222 T HN 0.547 nan 8.240 nan 0.000 0.408 223 G N 1.231 110.075 108.800 0.073 0.000 2.265 223 G HA2 0.163 4.123 3.960 -0.001 0.000 0.240 223 G HA3 0.163 4.123 3.960 -0.001 0.000 0.240 223 G C 0.331 175.283 174.900 0.086 0.000 1.270 223 G CA -0.586 44.556 45.100 0.069 0.000 0.901 223 G HN 0.521 nan 8.290 nan 0.000 0.507 224 R N 2.156 122.698 120.500 0.069 0.000 2.541 224 R HA 0.087 4.427 4.340 -0.001 0.000 0.245 224 R C 1.658 177.994 176.300 0.060 0.000 1.154 224 R CA 0.417 56.557 56.100 0.068 0.000 1.179 224 R CB 0.358 30.690 30.300 0.054 0.000 1.189 224 R HN 0.556 nan 8.270 nan 0.000 0.526 225 G N -0.244 108.595 108.800 0.064 0.000 3.228 225 G HA2 -0.031 3.929 3.960 -0.001 0.000 0.245 225 G HA3 -0.031 3.929 3.960 -0.001 0.000 0.245 225 G C 1.041 175.982 174.900 0.068 0.000 1.051 225 G CA -0.194 44.938 45.100 0.055 0.000 0.809 225 G HN 0.064 nan 8.290 nan 0.000 0.531 226 K N 0.055 120.512 120.400 0.095 0.000 2.425 226 K HA 0.365 4.685 4.320 -0.001 0.000 0.201 226 K C 1.858 178.529 176.600 0.117 0.000 1.128 226 K CA -0.205 56.166 56.287 0.140 0.000 1.000 226 K CB -0.056 32.570 32.500 0.210 0.000 0.961 226 K HN 0.128 nan 8.250 nan 0.000 0.555 227 L N 0.216 121.495 121.223 0.092 0.000 2.263 227 L HA -0.156 4.183 4.340 -0.001 0.000 0.216 227 L C 1.853 178.726 176.870 0.006 0.000 1.111 227 L CA 1.626 56.502 54.840 0.059 0.000 0.773 227 L CB -0.209 41.885 42.059 0.058 0.000 0.906 227 L HN 0.258 nan 8.230 nan 0.000 0.439 228 A N -0.749 122.076 122.820 0.008 0.000 1.872 228 A HA -0.191 4.128 4.320 -0.001 0.000 0.214 228 A C 2.240 179.792 177.584 -0.053 0.000 1.187 228 A CA 1.416 53.447 52.037 -0.009 0.000 0.614 228 A CB -0.564 18.439 19.000 0.007 0.000 0.826 228 A HN 0.463 nan 8.150 nan 0.000 0.442 229 E N 0.019 120.179 120.200 -0.066 0.000 2.085 229 E HA -0.218 4.132 4.350 -0.001 0.000 0.194 229 E C 2.213 178.597 176.600 -0.359 0.000 0.994 229 E CA 1.256 57.571 56.400 -0.141 0.000 0.801 229 E CB -0.252 29.413 29.700 -0.059 0.000 0.743 229 E HN 0.613 nan 8.360 nan 0.000 0.453 230 R N 0.151 120.369 120.500 -0.470 0.000 2.082 230 R HA -0.127 4.212 4.340 -0.001 0.000 0.228 230 R C 2.388 178.547 176.300 -0.236 0.000 1.140 230 R CA 1.578 57.349 56.100 -0.549 0.000 0.920 230 R CB -0.167 30.014 30.300 -0.198 0.000 0.828 230 R HN 0.104 nan 8.270 nan 0.000 0.430 231 Q N 0.279 120.000 119.800 -0.133 0.000 2.268 231 Q HA -0.271 4.068 4.340 -0.001 0.000 0.210 231 Q C 1.940 177.886 176.000 -0.091 0.000 0.988 231 Q CA 1.577 57.325 55.803 -0.092 0.000 0.883 231 Q CB -0.162 28.557 28.738 -0.031 0.000 0.911 231 Q HN 0.535 nan 8.270 nan 0.000 0.430 232 Q N 0.918 120.661 119.800 -0.095 0.000 2.033 232 Q HA -0.119 4.220 4.340 -0.001 0.000 0.196 232 Q C 1.958 177.930 176.000 -0.048 0.000 0.970 232 Q CA 1.137 56.903 55.803 -0.063 0.000 0.828 232 Q CB -0.002 28.703 28.738 -0.055 0.000 0.895 232 Q HN 0.244 nan 8.270 nan 0.000 0.440 233 K N 0.178 120.544 120.400 -0.057 0.000 2.097 233 K HA -0.149 4.171 4.320 -0.001 0.000 0.206 233 K C 2.175 178.816 176.600 0.068 0.000 1.049 233 K CA 1.017 57.334 56.287 0.050 0.000 0.933 233 K CB -0.129 32.435 32.500 0.107 0.000 0.717 233 K HN 0.187 nan 8.250 nan 0.000 0.442 234 L N 0.489 121.633 121.223 -0.131 0.000 2.275 234 L HA 0.035 4.374 4.340 -0.001 0.000 0.215 234 L C 1.839 178.615 176.870 -0.157 0.000 1.119 234 L CA 1.736 56.332 54.840 -0.408 0.000 0.790 234 L CB -0.510 41.161 42.059 -0.648 0.000 0.919 234 L HN 0.247 nan 8.230 nan 0.000 0.443 235 G N -0.834 107.920 108.800 -0.077 0.000 2.453 235 G HA2 -0.139 3.821 3.960 -0.001 0.000 0.215 235 G HA3 -0.139 3.821 3.960 -0.001 0.000 0.215 235 G C 1.610 176.509 174.900 -0.003 0.000 1.147 235 G CA 0.266 45.343 45.100 -0.039 0.000 0.802 235 G HN 0.417 nan 8.290 nan 0.000 0.535 236 R N -0.546 119.973 120.500 0.031 0.000 2.153 236 R HA 0.065 4.404 4.340 -0.001 0.000 0.218 236 R C 2.078 178.449 176.300 0.117 0.000 1.072 236 R CA 0.773 56.908 56.100 0.058 0.000 0.990 236 R CB -0.575 29.764 30.300 0.065 0.000 0.889 236 R HN 0.524 nan 8.270 nan 0.000 0.452 237 H N 0.893 119.974 119.070 0.018 0.000 2.299 237 H HA -0.015 4.540 4.556 -0.001 0.000 0.302 237 H C 1.919 177.258 175.328 0.018 0.000 1.078 237 H CA 1.189 57.267 56.048 0.050 0.000 1.323 237 H CB 0.296 30.109 29.762 0.085 0.000 1.381 237 H HN 0.010 nan 8.280 nan 0.000 0.498 238 M N 0.579 120.136 119.600 -0.073 0.000 2.213 238 M HA -0.098 4.381 4.480 -0.001 0.000 0.263 238 M C 2.642 178.889 176.300 -0.089 0.000 1.062 238 M CA 1.105 56.317 55.300 -0.147 0.000 1.105 238 M CB -1.138 31.402 32.600 -0.099 0.000 1.385 238 M HN 0.383 nan 8.290 nan 0.000 0.417 239 A N 0.117 122.914 122.820 -0.039 0.000 1.873 239 A HA -0.118 4.202 4.320 -0.001 0.000 0.215 239 A C 2.364 179.932 177.584 -0.026 0.000 1.186 239 A CA 2.178 54.197 52.037 -0.030 0.000 0.616 239 A CB -1.119 17.874 19.000 -0.012 0.000 0.823 239 A HN 0.449 nan 8.150 nan 0.000 0.442 240 T N 0.511 115.067 114.554 0.004 0.000 2.746 240 T HA -0.091 4.258 4.350 -0.001 0.000 0.267 240 T C 1.769 176.465 174.700 -0.006 0.000 1.039 240 T CA 1.449 63.563 62.100 0.023 0.000 1.142 240 T CB -0.368 68.559 68.868 0.099 0.000 0.866 240 T HN 0.348 nan 8.240 nan 0.000 0.444 241 L N 0.518 121.706 121.223 -0.059 0.000 2.141 241 L HA -0.071 4.269 4.340 -0.001 0.000 0.209 241 L C 2.321 179.158 176.870 -0.054 0.000 1.094 241 L CA 1.210 56.004 54.840 -0.077 0.000 0.763 241 L CB -0.430 41.520 42.059 -0.182 0.000 0.908 241 L HN 0.303 nan 8.230 nan 0.000 0.437 242 N N -0.479 118.183 118.700 -0.063 0.000 2.290 242 N HA -0.147 4.593 4.740 -0.001 0.000 0.179 242 N C 1.794 177.264 175.510 -0.068 0.000 1.016 242 N CA 0.475 53.489 53.050 -0.060 0.000 0.871 242 N CB 0.147 38.596 38.487 -0.063 0.000 0.987 242 N HN 0.127 nan 8.380 nan 0.000 0.431 243 K N 0.506 120.860 120.400 -0.076 0.000 2.097 243 K HA -0.122 4.197 4.320 -0.001 0.000 0.206 243 K C 1.740 178.232 176.600 -0.179 0.000 1.049 243 K CA 0.761 56.977 56.287 -0.117 0.000 0.933 243 K CB -0.070 32.366 32.500 -0.107 0.000 0.717 243 K HN 0.031 nan 8.250 nan 0.000 0.442 244 L N 1.000 122.155 121.223 -0.113 0.000 1.956 244 L HA -0.194 4.145 4.340 -0.001 0.000 0.216 244 L C 2.295 179.155 176.870 -0.017 0.000 1.073 244 L CA 2.301 57.110 54.840 -0.052 0.000 0.762 244 L CB -1.009 41.105 42.059 0.093 0.000 0.889 244 L HN 0.261 nan 8.230 nan 0.000 0.433 245 A N -1.127 121.696 122.820 0.005 0.000 1.940 245 A HA -0.251 4.069 4.320 -0.001 0.000 0.219 245 A C 1.941 179.520 177.584 -0.010 0.000 1.176 245 A CA 2.090 54.138 52.037 0.018 0.000 0.631 245 A CB -0.847 18.148 19.000 -0.009 0.000 0.814 245 A HN 0.553 nan 8.150 nan 0.000 0.446 246 D N -0.313 120.050 120.400 -0.062 0.000 2.075 246 D HA -0.078 4.562 4.640 -0.001 0.000 0.196 246 D C 1.697 177.940 176.300 -0.096 0.000 0.985 246 D CA 1.003 54.961 54.000 -0.070 0.000 0.834 246 D CB -0.477 40.271 40.800 -0.086 0.000 0.987 246 D HN 0.249 nan 8.370 nan 0.000 0.452 247 L N -0.654 120.430 121.223 -0.232 0.000 2.265 247 L HA -0.025 4.315 4.340 -0.001 0.000 0.215 247 L C 1.230 177.932 176.870 -0.279 0.000 1.117 247 L CA 1.272 55.896 54.840 -0.360 0.000 0.782 247 L CB -0.345 41.312 42.059 -0.670 0.000 0.914 247 L HN 0.063 nan 8.230 nan 0.000 0.441 248 F N -2.077 117.889 119.950 0.028 0.000 2.735 248 F HA 0.245 4.772 4.527 -0.001 0.000 0.304 248 F C 0.920 176.771 175.800 0.084 0.000 1.119 248 F CA -0.801 57.222 58.000 0.039 0.000 1.280 248 F CB -0.095 38.920 39.000 0.024 0.000 0.994 248 F HN -0.059 nan 8.300 nan 0.000 0.520 249 N N 2.185 121.021 118.700 0.228 0.000 2.718 249 N HA -0.240 4.499 4.740 -0.001 0.000 0.268 249 N C -0.594 175.152 175.510 0.392 0.000 0.965 249 N CA 0.753 53.949 53.050 0.244 0.000 0.817 249 N CB -0.944 37.702 38.487 0.265 0.000 0.914 249 N HN 0.479 nan 8.380 nan 0.000 0.558 250 C N -1.763 117.700 119.300 0.272 0.000 2.848 250 C HA 0.872 5.332 4.460 -0.001 0.000 0.317 250 C C 0.787 175.809 174.990 0.054 0.000 1.260 250 C CA -0.876 58.326 59.018 0.306 0.000 1.656 250 C CB 1.150 29.057 27.740 0.278 0.000 2.174 250 C HN 0.406 nan 8.230 nan 0.000 0.479 251 V N 0.994 120.894 119.914 -0.024 0.000 2.567 251 V HA 0.788 4.907 4.120 -0.001 0.000 0.289 251 V C -0.440 175.642 176.094 -0.021 0.000 1.049 251 V CA -0.085 62.139 62.300 -0.127 0.000 0.969 251 V CB 1.153 32.824 31.823 -0.254 0.000 0.995 251 V HN 0.885 nan 8.190 nan 0.000 0.471 252 V N 6.845 126.746 119.914 -0.022 0.000 2.378 252 V HA 0.483 4.603 4.120 -0.001 0.000 0.288 252 V C 0.006 176.103 176.094 0.005 0.000 1.016 252 V CA -0.380 61.918 62.300 -0.003 0.000 0.840 252 V CB 1.200 33.019 31.823 -0.007 0.000 0.994 252 V HN 0.848 nan 8.190 nan 0.000 0.431 253 L N 6.021 127.250 121.223 0.010 0.000 2.331 253 L HA 0.887 5.226 4.340 -0.001 0.000 0.275 253 L C -0.530 176.360 176.870 0.035 0.000 1.022 253 L CA -0.950 53.922 54.840 0.053 0.000 0.812 253 L CB 2.065 44.160 42.059 0.059 0.000 1.257 253 L HN 0.553 nan 8.230 nan 0.000 0.435 254 V N -1.402 118.565 119.914 0.089 0.000 2.932 254 V HA 0.716 4.835 4.120 -0.001 0.000 0.307 254 V C -0.330 175.850 176.094 0.144 0.000 1.147 254 V CA -0.569 61.776 62.300 0.075 0.000 0.951 254 V CB 1.667 33.516 31.823 0.043 0.000 1.031 254 V HN 0.839 nan 8.190 nan 0.000 0.426 255 T N 0.543 115.176 114.554 0.132 0.000 2.925 255 T HA 0.791 5.141 4.350 -0.001 0.000 0.285 255 T C -0.536 174.257 174.700 0.155 0.000 1.021 255 T CA -0.491 61.712 62.100 0.171 0.000 1.042 255 T CB 1.810 70.768 68.868 0.150 0.000 1.037 255 T HN 1.099 nan 8.240 nan 0.000 0.481 256 N N 0.203 119.004 118.700 0.169 0.000 2.396 256 N HA 0.289 5.028 4.740 -0.001 0.000 0.275 256 N C -1.324 174.290 175.510 0.173 0.000 1.218 256 N CA -0.630 52.512 53.050 0.153 0.000 0.812 256 N CB 2.292 40.852 38.487 0.121 0.000 1.592 256 N HN 0.788 nan 8.380 nan 0.000 0.480 257 Q N -0.103 119.796 119.800 0.164 0.000 2.212 257 Q HA 0.580 4.920 4.340 -0.001 0.000 0.238 257 Q C -0.340 175.768 176.000 0.180 0.000 0.955 257 Q CA -1.119 54.786 55.803 0.171 0.000 0.906 257 Q CB 1.616 30.446 28.738 0.153 0.000 1.215 257 Q HN 0.462 nan 8.270 nan 0.000 0.478 258 V N -1.855 118.167 119.914 0.180 0.000 2.459 258 V HA 0.509 4.628 4.120 -0.001 0.000 0.295 258 V C -0.137 176.029 176.094 0.120 0.000 1.029 258 V CA -0.847 61.560 62.300 0.179 0.000 0.874 258 V CB 1.559 33.490 31.823 0.179 0.000 0.985 258 V HN 0.691 nan 8.190 nan 0.000 0.438 259 S N 2.959 118.721 115.700 0.103 0.000 2.565 259 S HA 0.620 5.090 4.470 -0.001 0.000 0.274 259 S C 1.430 176.057 174.600 0.046 0.000 1.309 259 S CA 0.120 58.363 58.200 0.071 0.000 1.043 259 S CB 1.381 64.617 63.200 0.060 0.000 0.939 259 S HN 1.448 nan 8.310 nan 0.000 0.504 260 A N 4.676 127.520 122.820 0.039 0.000 1.849 260 A HA -0.033 4.287 4.320 -0.001 0.000 0.217 260 A C 1.080 178.669 177.584 0.008 0.000 1.202 260 A CA 1.441 53.492 52.037 0.023 0.000 0.629 260 A CB -0.895 18.120 19.000 0.025 0.000 0.834 260 A HN 0.777 nan 8.150 nan 0.000 0.447 261 K N 0.818 121.225 120.400 0.013 0.000 2.539 261 K HA -0.036 4.283 4.320 -0.001 0.000 0.271 261 K C -2.587 174.010 176.600 -0.006 0.000 1.004 261 K CA -0.333 55.957 56.287 0.005 0.000 1.117 261 K CB -0.101 32.405 32.500 0.009 0.000 0.815 261 K HN 0.197 nan 8.250 nan 0.000 0.481 269 A N -0.073 122.658 122.820 -0.148 0.000 1.423 269 A HA -0.131 4.188 4.320 -0.001 0.000 0.206 269 A C 0.180 177.685 177.584 -0.133 0.000 0.579 269 A CA 1.154 53.116 52.037 -0.125 0.000 1.148 269 A CB -1.236 17.690 19.000 -0.123 0.000 1.449 269 A HN 0.485 nan 8.150 nan 0.000 0.718 270 E N 0.401 120.471 120.200 -0.217 0.000 2.285 270 E HA 0.659 5.009 4.350 -0.001 0.000 0.254 270 E C 0.001 176.508 176.600 -0.156 0.000 1.011 270 E CA 0.028 56.323 56.400 -0.176 0.000 0.873 270 E CB 0.587 30.175 29.700 -0.187 0.000 1.229 270 E HN 0.698 nan 8.360 nan 0.000 0.422 271 Q N 0.057 119.877 119.800 0.032 0.000 2.353 271 Q HA 0.580 4.920 4.340 -0.001 0.000 0.275 271 Q C -1.492 174.674 176.000 0.276 0.000 1.029 271 Q CA -1.056 54.888 55.803 0.235 0.000 0.848 271 Q CB 1.330 30.135 28.738 0.111 0.000 1.390 271 Q HN 0.543 nan 8.270 nan 0.000 0.401 272 A N 3.932 126.954 122.820 0.337 0.000 2.498 272 A HA 0.414 4.733 4.320 -0.001 0.000 0.239 272 A C 0.846 178.501 177.584 0.118 0.000 1.068 272 A CA -0.283 51.877 52.037 0.205 0.000 0.766 272 A CB -0.250 18.803 19.000 0.088 0.000 1.003 272 A HN 0.773 nan 8.150 nan 0.000 0.497 273 I N -0.702 119.934 120.570 0.109 0.000 3.322 273 I HA 0.679 4.848 4.170 -0.001 0.000 0.296 273 I C 1.102 177.250 176.117 0.050 0.000 1.101 273 I CA 0.113 61.459 61.300 0.076 0.000 1.166 273 I CB 0.500 38.556 38.000 0.094 0.000 1.475 273 I HN 1.184 nan 8.210 nan 0.000 0.665 274 G N 0.325 109.145 108.800 0.033 0.000 2.201 274 G HA2 0.123 4.083 3.960 -0.001 0.000 0.212 274 G HA3 0.123 4.083 3.960 -0.001 0.000 0.212 274 G C 0.787 175.671 174.900 -0.027 0.000 0.994 274 G CA -0.000 45.099 45.100 -0.001 0.000 0.644 274 G HN 2.193 nan 8.290 nan 0.000 0.508 275 G N -0.641 108.137 108.800 -0.037 0.000 2.697 275 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.240 275 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.240 275 G C 0.412 175.267 174.900 -0.074 0.000 1.346 275 G CA 0.886 45.934 45.100 -0.086 0.000 0.887 275 G HN 1.107 nan 8.290 nan 0.000 0.569 276 H N -0.846 118.228 119.070 0.007 0.000 2.293 276 H HA -0.063 4.492 4.556 -0.001 0.000 0.300 276 H C 2.723 178.085 175.328 0.057 0.000 1.082 276 H CA 1.776 57.834 56.048 0.016 0.000 1.308 276 H CB -0.049 29.775 29.762 0.103 0.000 1.375 276 H HN 0.451 nan 8.280 nan 0.000 0.495 277 I N 0.590 121.285 120.570 0.209 0.000 2.185 277 I HA -0.271 3.899 4.170 -0.001 0.000 0.246 277 I C 1.981 178.129 176.117 0.052 0.000 1.088 277 I CA 1.171 62.544 61.300 0.122 0.000 1.347 277 I CB -0.462 37.556 38.000 0.029 0.000 1.041 277 I HN 0.076 nan 8.210 nan 0.000 0.415 278 V N 0.955 120.869 119.914 0.001 0.000 2.427 278 V HA -0.147 3.973 4.120 -0.001 0.000 0.248 278 V C 2.544 178.609 176.094 -0.049 0.000 1.051 278 V CA 1.793 64.072 62.300 -0.036 0.000 1.048 278 V CB -1.577 30.221 31.823 -0.041 0.000 0.666 278 V HN 0.614 nan 8.190 nan 0.000 0.456 279 G N -1.041 107.724 108.800 -0.059 0.000 2.414 279 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.215 279 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.215 279 G C 1.419 176.222 174.900 -0.162 0.000 1.188 279 G CA 0.787 45.806 45.100 -0.134 0.000 0.783 279 G HN 0.545 nan 8.290 nan 0.000 0.537 280 H N 0.859 119.910 119.070 -0.032 0.000 2.352 280 H HA -0.026 4.530 4.556 -0.001 0.000 0.299 280 H C 2.948 178.224 175.328 -0.086 0.000 1.097 280 H CA 1.382 57.394 56.048 -0.060 0.000 1.311 280 H CB -0.441 29.292 29.762 -0.048 0.000 1.377 280 H HN 0.389 nan 8.280 nan 0.000 0.504 281 A N 1.229 124.072 122.820 0.039 0.000 2.015 281 A HA 0.147 4.466 4.320 -0.001 0.000 0.219 281 A C 1.577 179.118 177.584 -0.072 0.000 1.163 281 A CA 0.726 52.747 52.037 -0.027 0.000 0.646 281 A CB -0.380 18.597 19.000 -0.037 0.000 0.806 281 A HN 0.345 nan 8.150 nan 0.000 0.448 282 A N -0.342 122.421 122.820 -0.096 0.000 2.362 282 A HA 0.481 4.800 4.320 -0.001 0.000 0.276 282 A C 1.212 178.687 177.584 -0.183 0.000 1.153 282 A CA 0.295 52.258 52.037 -0.124 0.000 0.813 282 A CB 0.130 19.049 19.000 -0.136 0.000 1.081 282 A HN 0.296 nan 8.150 nan 0.000 0.507 283 T N 2.030 116.476 114.554 -0.181 0.000 2.732 283 T HA 0.072 4.421 4.350 -0.001 0.000 0.261 283 T C -0.052 174.292 174.700 -0.593 0.000 1.040 283 T CA 1.349 63.239 62.100 -0.350 0.000 1.145 283 T CB -0.286 68.416 68.868 -0.278 0.000 0.866 283 T HN 0.476 nan 8.240 nan 0.000 0.427 284 F N 1.522 121.345 119.950 -0.212 0.000 2.467 284 F HA 0.515 5.041 4.527 -0.001 0.000 0.336 284 F C 0.373 175.916 175.800 -0.428 0.000 1.123 284 F CA -1.109 56.701 58.000 -0.318 0.000 0.964 284 F CB 1.345 40.225 39.000 -0.201 0.000 1.136 284 F HN -0.329 nan 8.300 nan 0.000 0.447 285 R N 3.531 123.698 120.500 -0.555 0.000 2.494 285 R HA 0.636 4.975 4.340 -0.001 0.000 0.305 285 R C -1.567 174.224 176.300 -0.848 0.000 0.959 285 R CA -0.739 54.925 56.100 -0.727 0.000 0.864 285 R CB 1.793 31.411 30.300 -1.136 0.000 1.159 285 R HN 0.473 nan 8.270 nan 0.000 0.446 286 F N 1.394 121.125 119.950 -0.365 0.000 2.579 286 F HA 0.527 5.053 4.527 -0.001 0.000 0.324 286 F C -0.447 175.408 175.800 0.091 0.000 1.058 286 F CA -0.821 57.135 58.000 -0.073 0.000 0.944 286 F CB 1.518 40.391 39.000 -0.211 0.000 1.245 286 F HN 0.271 nan 8.300 nan 0.000 0.477 287 F N 1.840 122.102 119.950 0.520 0.000 2.553 287 F HA 0.494 5.020 4.527 -0.001 0.000 0.335 287 F C -0.531 175.446 175.800 0.295 0.000 1.148 287 F CA -1.375 56.802 58.000 0.295 0.000 0.963 287 F CB 1.482 40.533 39.000 0.084 0.000 1.217 287 F HN 0.173 nan 8.300 nan 0.000 0.441 288 V N 2.670 122.875 119.914 0.486 0.000 2.481 288 V HA 0.752 4.872 4.120 -0.001 0.000 0.286 288 V C -0.241 175.977 176.094 0.206 0.000 1.042 288 V CA -0.785 61.730 62.300 0.357 0.000 0.928 288 V CB 1.434 33.463 31.823 0.343 0.000 0.986 288 V HN 0.710 nan 8.190 nan 0.000 0.462 289 R N 2.708 123.286 120.500 0.129 0.000 2.854 289 R HA 0.641 4.981 4.340 -0.001 0.000 0.271 289 R C -0.997 175.270 176.300 -0.053 0.000 0.994 289 R CA -1.017 55.093 56.100 0.017 0.000 0.945 289 R CB 2.389 32.691 30.300 0.003 0.000 1.194 289 R HN 0.675 nan 8.270 nan 0.000 0.476 290 K N 0.212 120.552 120.400 -0.099 0.000 2.118 290 K HA 0.437 4.756 4.320 -0.001 0.000 0.267 290 K C 0.124 176.655 176.600 -0.114 0.000 0.991 290 K CA -0.403 55.804 56.287 -0.133 0.000 0.916 290 K CB 1.652 34.058 32.500 -0.157 0.000 1.041 290 K HN 0.741 nan 8.250 nan 0.000 0.455 291 G N 1.089 109.814 108.800 -0.124 0.000 3.212 291 G HA2 0.249 4.208 3.960 -0.001 0.000 0.188 291 G HA3 0.249 4.208 3.960 -0.001 0.000 0.188 291 G C -0.929 173.919 174.900 -0.086 0.000 1.254 291 G CA -0.523 44.519 45.100 -0.097 0.000 0.957 291 G HN 0.252 nan 8.290 nan 0.000 0.596 292 K N 1.036 121.393 120.400 -0.072 0.000 2.383 292 K HA 0.425 4.744 4.320 -0.001 0.000 0.286 292 K C 1.109 177.670 176.600 -0.065 0.000 1.051 292 K CA 0.856 57.108 56.287 -0.058 0.000 0.974 292 K CB 0.388 32.861 32.500 -0.045 0.000 0.968 292 K HN 1.108 nan 8.250 nan 0.000 0.475 293 G N 4.452 113.218 108.800 -0.057 0.000 2.602 293 G HA2 -0.410 3.550 3.960 -0.001 0.000 0.310 293 G HA3 -0.410 3.550 3.960 -0.001 0.000 0.310 293 G C 0.324 175.178 174.900 -0.076 0.000 1.183 293 G CA 0.678 45.744 45.100 -0.056 0.000 0.979 293 G HN 0.688 nan 8.290 nan 0.000 0.545 294 D N 1.075 121.425 120.400 -0.084 0.000 2.340 294 D HA 0.247 4.886 4.640 -0.001 0.000 0.217 294 D C 0.710 176.905 176.300 -0.174 0.000 1.081 294 D CA 0.138 54.072 54.000 -0.110 0.000 0.842 294 D CB 0.208 40.958 40.800 -0.085 0.000 0.934 294 D HN 0.329 nan 8.370 nan 0.000 0.511 295 K N 1.486 121.785 120.400 -0.167 0.000 2.368 295 K HA 0.249 4.568 4.320 -0.001 0.000 0.282 295 K C 0.427 176.839 176.600 -0.314 0.000 1.035 295 K CA -0.123 56.032 56.287 -0.220 0.000 0.973 295 K CB 1.010 33.427 32.500 -0.140 0.000 0.957 295 K HN 0.115 nan 8.250 nan 0.000 0.474 296 R N 0.984 121.149 120.500 -0.558 0.000 2.888 296 R HA 0.600 4.939 4.340 -0.001 0.000 0.266 296 R C -0.754 175.270 176.300 -0.460 0.000 1.020 296 R CA -1.089 54.617 56.100 -0.657 0.000 0.963 296 R CB 1.693 31.233 30.300 -1.267 0.000 1.197 296 R HN 0.221 nan 8.270 nan 0.000 0.481 297 V N 0.645 120.491 119.914 -0.112 0.000 2.623 297 V HA 0.548 4.668 4.120 -0.001 0.000 0.304 297 V C -0.535 175.755 176.094 0.328 0.000 1.054 297 V CA -1.079 61.303 62.300 0.136 0.000 0.882 297 V CB 1.795 33.668 31.823 0.084 0.000 1.002 297 V HN 0.893 nan 8.190 nan 0.000 0.424 298 A N 3.762 126.856 122.820 0.458 0.000 2.276 298 A HA 0.864 5.183 4.320 -0.001 0.000 0.316 298 A C -0.434 177.441 177.584 0.485 0.000 1.229 298 A CA -0.596 51.738 52.037 0.494 0.000 0.851 298 A CB 1.190 20.420 19.000 0.383 0.000 1.165 298 A HN 0.690 nan 8.150 nan 0.000 0.513 299 K N 2.662 123.378 120.400 0.527 0.000 2.394 299 K HA 0.479 4.799 4.320 -0.001 0.000 0.260 299 K C -1.387 175.391 176.600 0.298 0.000 0.967 299 K CA -0.533 55.984 56.287 0.382 0.000 0.855 299 K CB 0.847 33.541 32.500 0.323 0.000 1.101 299 K HN 0.555 nan 8.250 nan 0.000 0.433 300 L N 6.624 127.866 121.223 0.032 0.000 2.325 300 L HA 0.260 4.600 4.340 -0.001 0.000 0.284 300 L C -0.263 176.527 176.870 -0.133 0.000 1.089 300 L CA 0.266 54.844 54.840 -0.437 0.000 0.836 300 L CB 0.045 41.842 42.059 -0.437 0.000 1.184 300 L HN 0.795 nan 8.230 nan 0.000 0.444 301 Y N 1.151 121.289 120.300 -0.271 0.000 2.462 301 Y HA 0.514 5.063 4.550 -0.001 0.000 0.253 301 Y C -0.101 175.697 175.900 -0.169 0.000 1.095 301 Y CA -0.890 57.126 58.100 -0.140 0.000 1.283 301 Y CB 0.060 38.502 38.460 -0.031 0.000 1.138 301 Y HN 0.541 nan 8.280 nan 0.000 0.522 302 D N 0.492 120.535 120.400 -0.595 0.000 2.934 302 D HA 0.547 5.186 4.640 -0.001 0.000 0.230 302 D C -1.228 174.794 176.300 -0.462 0.000 1.204 302 D CA -0.118 53.594 54.000 -0.480 0.000 0.873 302 D CB 2.073 42.530 40.800 -0.573 0.000 1.645 302 D HN 0.261 nan 8.370 nan 0.000 0.502 303 S N 2.225 117.705 115.700 -0.367 0.000 2.622 303 S HA 0.477 4.946 4.470 -0.001 0.000 0.275 303 S C -2.407 172.014 174.600 -0.299 0.000 1.112 303 S CA -0.855 57.076 58.200 -0.449 0.000 0.837 303 S CB 1.411 64.434 63.200 -0.294 0.000 1.082 303 S HN 0.296 nan 8.310 nan 0.000 0.456 304 P HA 0.024 nan 4.420 nan 0.000 0.219 304 P C 0.868 178.196 177.300 0.046 0.000 1.154 304 P CA 1.435 64.475 63.100 -0.099 0.000 0.826 304 P CB -0.260 31.369 31.700 -0.119 0.000 0.795 305 H N -2.291 116.722 119.070 -0.095 0.000 3.046 305 H HA 0.345 4.901 4.556 -0.001 0.000 0.262 305 H C 0.668 175.992 175.328 -0.008 0.000 1.044 305 H CA -0.360 55.668 56.048 -0.034 0.000 1.209 305 H CB -0.490 29.268 29.762 -0.006 0.000 1.507 305 H HN 0.078 nan 8.280 nan 0.000 0.507 306 L N 3.529 124.505 121.223 -0.411 0.000 2.360 306 L HA 0.430 4.769 4.340 -0.001 0.000 0.271 306 L C -2.137 174.643 176.870 -0.149 0.000 1.057 306 L CA -2.083 52.575 54.840 -0.302 0.000 0.803 306 L CB 1.559 43.428 42.059 -0.317 0.000 1.207 306 L HN 0.014 nan 8.230 nan 0.000 0.445 307 P HA 0.161 nan 4.420 nan 0.000 0.284 307 P C -1.323 175.945 177.300 -0.055 0.000 1.253 307 P CA -0.645 62.418 63.100 -0.061 0.000 0.800 307 P CB 0.986 32.664 31.700 -0.037 0.000 0.961 308 D N 0.996 121.371 120.400 -0.041 0.000 2.525 308 D HA 0.354 4.994 4.640 -0.001 0.000 0.235 308 D C 0.321 176.624 176.300 0.004 0.000 1.137 308 D CA 1.021 55.007 54.000 -0.022 0.000 0.868 308 D CB 0.146 40.954 40.800 0.013 0.000 1.180 308 D HN 0.546 nan 8.370 nan 0.000 0.465 309 A N 1.951 124.784 122.820 0.023 0.000 2.586 309 A HA 0.510 4.829 4.320 -0.001 0.000 0.291 309 A C -1.107 176.541 177.584 0.107 0.000 1.062 309 A CA -0.858 51.212 52.037 0.055 0.000 0.666 309 A CB 1.311 20.336 19.000 0.042 0.000 1.281 309 A HN 0.431 nan 8.150 nan 0.000 0.421 310 E N -0.222 120.048 120.200 0.116 0.000 2.207 310 E HA 0.652 5.001 4.350 -0.001 0.000 0.270 310 E C -0.525 176.173 176.600 0.163 0.000 0.927 310 E CA -0.799 55.696 56.400 0.159 0.000 0.799 310 E CB 2.335 32.111 29.700 0.128 0.000 1.172 310 E HN 0.965 nan 8.360 nan 0.000 0.404 311 A N 3.180 126.131 122.820 0.219 0.000 2.356 311 A HA 0.601 4.921 4.320 -0.001 0.000 0.310 311 A C -0.780 176.974 177.584 0.284 0.000 1.075 311 A CA -0.599 51.568 52.037 0.216 0.000 0.746 311 A CB 0.651 19.774 19.000 0.206 0.000 1.221 311 A HN 0.558 nan 8.150 nan 0.000 0.443 312 I N 2.828 123.533 120.570 0.224 0.000 2.412 312 I HA 0.667 4.837 4.170 -0.001 0.000 0.296 312 I C -0.280 176.004 176.117 0.279 0.000 0.987 312 I CA -0.366 61.047 61.300 0.189 0.000 1.180 312 I CB 1.219 39.262 38.000 0.073 0.000 1.340 312 I HN 0.809 nan 8.210 nan 0.000 0.455 313 F N 3.937 123.888 119.950 0.003 0.000 3.016 313 F HA 0.783 5.309 4.527 -0.001 0.000 0.324 313 F C -1.126 174.664 175.800 -0.017 0.000 1.196 313 F CA -1.230 56.764 58.000 -0.011 0.000 0.929 313 F CB 1.313 40.300 39.000 -0.022 0.000 1.440 313 F HN 0.179 nan 8.300 nan 0.000 0.505 314 R N 0.358 120.853 120.500 -0.008 0.000 2.817 314 R HA 0.690 5.029 4.340 -0.001 0.000 0.268 314 R C -1.869 174.437 176.300 0.010 0.000 1.027 314 R CA -1.115 54.902 56.100 -0.137 0.000 0.928 314 R CB 2.460 32.725 30.300 -0.057 0.000 1.228 314 R HN 0.505 nan 8.270 nan 0.000 0.469 315 I N 2.060 122.600 120.570 -0.050 0.000 2.448 315 I HA 0.237 4.406 4.170 -0.001 0.000 0.281 315 I C 0.315 176.417 176.117 -0.025 0.000 1.027 315 I CA -0.291 61.011 61.300 0.004 0.000 1.111 315 I CB 1.016 39.011 38.000 -0.009 0.000 1.236 315 I HN 0.803 nan 8.210 nan 0.000 0.452 316 T N 1.774 116.313 114.554 -0.024 0.000 2.718 316 T HA 0.422 4.771 4.350 -0.001 0.000 0.267 316 T C 0.957 175.616 174.700 -0.068 0.000 0.957 316 T CA -0.388 61.680 62.100 -0.053 0.000 1.025 316 T CB 1.344 70.170 68.868 -0.069 0.000 1.355 316 T HN 0.403 nan 8.240 nan 0.000 0.572 317 E N 0.162 120.298 120.200 -0.107 0.000 2.338 317 E HA 0.052 4.401 4.350 -0.001 0.000 0.197 317 E C 1.513 178.007 176.600 -0.177 0.000 1.007 317 E CA 0.855 57.188 56.400 -0.112 0.000 0.849 317 E CB -0.379 29.258 29.700 -0.105 0.000 0.774 317 E HN 0.664 nan 8.360 nan 0.000 0.506 318 K N 0.298 120.539 120.400 -0.264 0.000 2.426 318 K HA 0.272 4.591 4.320 -0.001 0.000 0.193 318 K C 0.860 177.457 176.600 -0.004 0.000 1.028 318 K CA 0.331 56.488 56.287 -0.217 0.000 1.047 318 K CB 0.532 32.886 32.500 -0.244 0.000 0.821 318 K HN 0.242 nan 8.250 nan 0.000 0.513 319 G N 1.741 110.538 108.800 -0.005 0.000 2.594 319 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.217 319 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.217 319 G C -0.753 174.175 174.900 0.047 0.000 1.163 319 G CA -0.805 44.314 45.100 0.032 0.000 1.074 319 G HN 0.069 nan 8.290 nan 0.000 0.589 320 I N 2.802 123.409 120.570 0.061 0.000 2.396 320 I HA 0.542 4.711 4.170 -0.001 0.000 0.292 320 I C 0.636 176.802 176.117 0.080 0.000 0.999 320 I CA -0.244 61.117 61.300 0.102 0.000 1.310 320 I CB 1.424 39.427 38.000 0.005 0.000 1.404 320 I HN 0.820 nan 8.210 nan 0.000 0.496 321 Q N 4.207 124.081 119.800 0.124 0.000 2.590 321 Q HA 0.669 5.009 4.340 -0.001 0.000 0.295 321 Q C -1.626 174.436 176.000 0.104 0.000 0.973 321 Q CA -0.969 54.883 55.803 0.081 0.000 0.768 321 Q CB 2.702 31.468 28.738 0.048 0.000 1.479 321 Q HN 0.525 nan 8.270 nan 0.000 0.419 322 D N 0.000 120.440 120.400 0.066 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 0.062 0.000 0.868 322 D CB 0.000 40.845 40.800 0.075 0.000 0.688 322 D HN 0.000 nan 8.370 nan 0.000 0.683