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 2fpk_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 0.171 0.000 1.165 5 L CA 0.000 55.035 54.840 0.324 0.000 0.813 5 L CB 0.000 42.184 42.059 0.208 0.000 0.961 6 T N -3.227 111.400 114.554 0.122 0.000 3.077 6 T HA -0.110 4.239 4.350 -0.001 0.000 0.269 6 T C 1.064 175.801 174.700 0.062 0.000 1.146 6 T CA 1.384 63.524 62.100 0.068 0.000 1.091 6 T CB -0.256 68.644 68.868 0.052 0.000 0.892 6 T HN 0.125 nan 8.240 nan 0.000 0.533 7 D N 1.261 121.730 120.400 0.116 0.000 2.178 7 D HA 0.085 4.725 4.640 -0.001 0.000 0.202 7 D C 0.793 177.081 176.300 -0.020 0.000 0.974 7 D CA 0.391 54.447 54.000 0.092 0.000 0.841 7 D CB -0.292 40.647 40.800 0.230 0.000 0.953 7 D HN 0.449 nan 8.370 nan 0.000 0.478 8 L N 1.973 123.136 121.223 -0.100 0.000 2.455 8 L HA 0.134 4.473 4.340 -0.001 0.000 0.272 8 L C -2.064 174.746 176.870 -0.100 0.000 1.174 8 L CA -1.610 53.116 54.840 -0.190 0.000 0.869 8 L CB 0.133 42.033 42.059 -0.265 0.000 1.130 8 L HN -0.274 nan 8.230 nan 0.000 0.474 9 P HA -0.037 nan 4.420 nan 0.000 0.258 9 P C 0.814 178.081 177.300 -0.055 0.000 1.172 9 P CA 1.073 64.135 63.100 -0.062 0.000 0.762 9 P CB 0.648 32.311 31.700 -0.063 0.000 0.764 10 G N 1.803 110.581 108.800 -0.037 0.000 2.284 10 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.247 10 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.247 10 G C 0.151 175.035 174.900 -0.027 0.000 1.012 10 G CA -0.082 44.998 45.100 -0.032 0.000 0.618 10 G HN 0.528 nan 8.290 nan 0.000 0.521 11 V N 2.239 122.136 119.914 -0.030 0.000 2.427 11 V HA 0.592 4.711 4.120 -0.001 0.000 0.268 11 V C 1.261 177.354 176.094 -0.001 0.000 1.046 11 V CA 0.500 62.790 62.300 -0.017 0.000 0.970 11 V CB 0.716 32.529 31.823 -0.017 0.000 1.001 11 V HN 0.736 nan 8.190 nan 0.000 0.476 12 G N 5.513 114.314 108.800 0.002 0.000 2.753 12 G HA2 0.516 4.475 3.960 -0.001 0.000 0.285 12 G HA3 0.516 4.475 3.960 -0.001 0.000 0.285 12 G C -1.956 172.953 174.900 0.015 0.000 1.344 12 G CA -1.076 44.029 45.100 0.008 0.000 1.050 12 G HN 0.514 nan 8.290 nan 0.000 0.532 13 P HA -0.100 nan 4.420 nan 0.000 0.215 13 P C 2.317 179.628 177.300 0.017 0.000 1.157 13 P CA 2.345 65.456 63.100 0.018 0.000 0.868 13 P CB 0.096 31.805 31.700 0.015 0.000 0.788 14 S N -1.907 113.800 115.700 0.012 0.000 2.368 14 S HA -0.119 4.350 4.470 -0.001 0.000 0.224 14 S C 1.968 176.574 174.600 0.010 0.000 1.029 14 S CA 1.808 60.014 58.200 0.010 0.000 0.988 14 S CB -1.933 61.271 63.200 0.005 0.000 0.838 14 S HN 0.078 nan 8.310 nan 0.000 0.462 15 T N 2.642 117.200 114.554 0.006 0.000 2.821 15 T HA 0.129 4.478 4.350 -0.001 0.000 0.267 15 T C 2.214 176.922 174.700 0.014 0.000 1.046 15 T CA 1.267 63.369 62.100 0.002 0.000 1.139 15 T CB -0.770 68.093 68.868 -0.007 0.000 0.871 15 T HN 0.613 nan 8.240 nan 0.000 0.454 16 A N 1.327 124.162 122.820 0.026 0.000 1.908 16 A HA -0.153 4.166 4.320 -0.001 0.000 0.218 16 A C 2.168 179.781 177.584 0.048 0.000 1.181 16 A CA 1.878 53.942 52.037 0.046 0.000 0.627 16 A CB -0.590 18.441 19.000 0.051 0.000 0.818 16 A HN 0.538 nan 8.150 nan 0.000 0.445 17 E N -0.309 119.912 120.200 0.035 0.000 2.110 17 E HA -0.163 4.186 4.350 -0.001 0.000 0.193 17 E C 2.000 178.622 176.600 0.037 0.000 0.988 17 E CA 1.383 57.803 56.400 0.034 0.000 0.804 17 E CB -0.036 29.679 29.700 0.024 0.000 0.745 17 E HN 0.634 nan 8.360 nan 0.000 0.458 18 K N -0.033 120.385 120.400 0.030 0.000 2.097 18 K HA -0.085 4.234 4.320 -0.001 0.000 0.205 18 K C 2.113 178.741 176.600 0.046 0.000 1.050 18 K CA 0.772 57.075 56.287 0.028 0.000 0.938 18 K CB 0.013 32.518 32.500 0.009 0.000 0.718 18 K HN 0.145 nan 8.250 nan 0.000 0.442 19 L N 0.405 121.660 121.223 0.053 0.000 2.005 19 L HA -0.141 4.198 4.340 -0.001 0.000 0.207 19 L C 2.431 179.396 176.870 0.159 0.000 1.072 19 L CA 0.714 55.613 54.840 0.098 0.000 0.744 19 L CB -0.546 41.567 42.059 0.090 0.000 0.895 19 L HN 0.030 nan 8.230 nan 0.000 0.433 20 V N 0.013 119.996 119.914 0.115 0.000 2.469 20 V HA -0.307 3.812 4.120 -0.001 0.000 0.251 20 V C 2.356 178.501 176.094 0.086 0.000 1.064 20 V CA 2.241 64.600 62.300 0.100 0.000 1.066 20 V CB -0.183 31.681 31.823 0.069 0.000 0.667 20 V HN 0.553 nan 8.190 nan 0.000 0.461 21 E N -0.386 119.860 120.200 0.077 0.000 2.208 21 E HA -0.049 4.300 4.350 -0.001 0.000 0.193 21 E C 1.865 178.515 176.600 0.083 0.000 0.988 21 E CA 0.946 57.384 56.400 0.063 0.000 0.828 21 E CB -0.179 29.549 29.700 0.048 0.000 0.763 21 E HN 0.688 nan 8.360 nan 0.000 0.478 22 A N -0.305 122.595 122.820 0.132 0.000 2.251 22 A HA 0.309 4.628 4.320 -0.001 0.000 0.209 22 A C 1.552 179.275 177.584 0.231 0.000 1.187 22 A CA 0.775 52.928 52.037 0.192 0.000 0.823 22 A CB -0.099 19.038 19.000 0.228 0.000 0.846 22 A HN 0.412 nan 8.150 nan 0.000 0.486 23 G N -2.158 106.727 108.800 0.141 0.000 2.175 23 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.244 23 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.244 23 G C -0.070 174.784 174.900 -0.077 0.000 0.982 23 G CA 0.246 45.351 45.100 0.007 0.000 0.641 23 G HN 0.438 nan 8.290 nan 0.000 0.527 24 Y N 1.125 121.457 120.300 0.054 0.000 2.821 24 Y HA 0.516 5.065 4.550 -0.001 0.000 0.331 24 Y C 1.875 177.825 175.900 0.084 0.000 1.251 24 Y CA -0.262 57.879 58.100 0.068 0.000 1.494 24 Y CB -0.215 38.279 38.460 0.056 0.000 1.493 24 Y HN 0.398 nan 8.280 nan 0.000 0.496 25 I N -2.840 117.821 120.570 0.150 0.000 3.708 25 I HA 0.179 4.348 4.170 -0.001 0.000 0.302 25 I C 0.561 176.755 176.117 0.129 0.000 1.255 25 I CA 0.155 61.531 61.300 0.127 0.000 1.362 25 I CB 0.504 38.543 38.000 0.064 0.000 1.100 25 I HN 0.218 nan 8.210 nan 0.000 0.434 26 D N 0.892 121.377 120.400 0.142 0.000 2.181 26 D HA 0.170 4.809 4.640 -0.001 0.000 0.248 26 D C 0.643 177.126 176.300 0.304 0.000 1.020 26 D CA -0.590 53.490 54.000 0.134 0.000 0.891 26 D CB 1.669 42.531 40.800 0.103 0.000 1.187 26 D HN 0.185 nan 8.370 nan 0.000 0.443 27 F N 0.849 120.823 119.950 0.040 0.000 2.146 27 F HA -0.189 4.338 4.527 -0.001 0.000 0.298 27 F C 2.461 178.272 175.800 0.019 0.000 1.096 27 F CA 0.285 58.304 58.000 0.032 0.000 1.275 27 F CB 0.050 39.062 39.000 0.019 0.000 1.008 27 F HN 0.260 nan 8.300 nan 0.000 0.480 28 M N 0.565 120.283 119.600 0.197 0.000 2.202 28 M HA -0.214 4.265 4.480 -0.001 0.000 0.262 28 M C 2.048 178.373 176.300 0.041 0.000 1.063 28 M CA 1.526 56.869 55.300 0.072 0.000 1.097 28 M CB -1.037 31.562 32.600 -0.002 0.000 1.382 28 M HN 0.074 nan 8.290 nan 0.000 0.413 29 K N 0.172 120.608 120.400 0.061 0.000 2.148 29 K HA -0.083 4.237 4.320 -0.001 0.000 0.204 29 K C 1.825 178.526 176.600 0.169 0.000 1.050 29 K CA 0.965 57.285 56.287 0.055 0.000 0.942 29 K CB 0.057 32.563 32.500 0.010 0.000 0.724 29 K HN 0.276 nan 8.250 nan 0.000 0.446 30 I N 0.592 121.282 120.570 0.200 0.000 2.333 30 I HA -0.158 4.011 4.170 -0.001 0.000 0.246 30 I C 2.396 178.548 176.117 0.059 0.000 1.106 30 I CA 0.861 62.260 61.300 0.166 0.000 1.411 30 I CB -0.284 37.781 38.000 0.107 0.000 1.082 30 I HN 0.185 nan 8.210 nan 0.000 0.420 31 A N 0.697 123.537 122.820 0.033 0.000 1.972 31 A HA -0.204 4.115 4.320 -0.001 0.000 0.219 31 A C 2.228 179.809 177.584 -0.006 0.000 1.169 31 A CA 2.301 54.334 52.037 -0.007 0.000 0.635 31 A CB -0.991 18.005 19.000 -0.007 0.000 0.810 31 A HN 0.524 nan 8.150 nan 0.000 0.446 32 T N -3.191 111.370 114.554 0.012 0.000 3.122 32 T HA 0.613 4.962 4.350 -0.001 0.000 0.250 32 T C 0.611 175.326 174.700 0.025 0.000 1.067 32 T CA 0.365 62.465 62.100 -0.000 0.000 0.966 32 T CB -0.235 68.621 68.868 -0.021 0.000 1.002 32 T HN 0.552 nan 8.240 nan 0.000 0.542 33 A N 2.147 125.002 122.820 0.058 0.000 2.287 33 A HA 0.641 4.960 4.320 -0.001 0.000 0.273 33 A C 0.759 178.360 177.584 0.029 0.000 1.091 33 A CA -0.440 51.649 52.037 0.087 0.000 0.817 33 A CB 0.320 19.415 19.000 0.158 0.000 1.069 33 A HN 0.579 nan 8.150 nan 0.000 0.492 34 T N -1.659 112.911 114.554 0.026 0.000 2.929 34 T HA 0.414 4.763 4.350 -0.001 0.000 0.284 34 T C 0.981 175.670 174.700 -0.019 0.000 1.014 34 T CA -0.206 61.894 62.100 0.001 0.000 1.051 34 T CB 1.092 69.964 68.868 0.007 0.000 1.028 34 T HN 0.475 nan 8.240 nan 0.000 0.485 35 V N 2.572 122.469 119.914 -0.028 0.000 2.453 35 V HA -0.100 4.019 4.120 -0.001 0.000 0.252 35 V C 2.795 178.864 176.094 -0.041 0.000 1.068 35 V CA 2.444 64.719 62.300 -0.041 0.000 1.070 35 V CB -1.552 30.250 31.823 -0.034 0.000 0.664 35 V HN 1.118 nan 8.190 nan 0.000 0.461 36 G N 0.265 109.051 108.800 -0.023 0.000 2.453 36 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.215 36 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.215 36 G C 1.359 176.247 174.900 -0.019 0.000 1.201 36 G CA 0.980 46.070 45.100 -0.016 0.000 0.784 36 G HN 0.615 nan 8.290 nan 0.000 0.545 37 E N 0.442 120.639 120.200 -0.004 0.000 2.097 37 E HA -0.145 4.204 4.350 -0.001 0.000 0.196 37 E C 2.518 179.060 176.600 -0.095 0.000 1.000 37 E CA 0.977 57.384 56.400 0.013 0.000 0.804 37 E CB -0.317 29.444 29.700 0.102 0.000 0.740 37 E HN 0.434 nan 8.360 nan 0.000 0.454 38 L N 0.949 122.070 121.223 -0.169 0.000 2.131 38 L HA -0.082 4.257 4.340 -0.001 0.000 0.206 38 L C 2.852 179.634 176.870 -0.146 0.000 1.087 38 L CA 1.472 56.161 54.840 -0.253 0.000 0.767 38 L CB -0.907 41.005 42.059 -0.245 0.000 0.917 38 L HN 0.293 nan 8.230 nan 0.000 0.441 39 T N -4.245 110.255 114.554 -0.090 0.000 2.962 39 T HA -0.138 4.211 4.350 -0.001 0.000 0.270 39 T C 1.340 176.012 174.700 -0.045 0.000 1.088 39 T CA 1.020 63.084 62.100 -0.060 0.000 1.127 39 T CB -0.326 68.517 68.868 -0.042 0.000 0.883 39 T HN 0.150 nan 8.240 nan 0.000 0.493 40 D N 1.252 121.627 120.400 -0.041 0.000 2.264 40 D HA 0.024 4.663 4.640 -0.001 0.000 0.208 40 D C 1.849 178.138 176.300 -0.019 0.000 0.966 40 D CA 0.258 54.248 54.000 -0.018 0.000 0.864 40 D CB -0.196 40.605 40.800 0.002 0.000 0.933 40 D HN 0.358 nan 8.370 nan 0.000 0.499 41 I N 0.423 120.966 120.570 -0.045 0.000 2.567 41 I HA -0.131 4.038 4.170 -0.001 0.000 0.257 41 I C 0.378 176.481 176.117 -0.022 0.000 1.184 41 I CA 0.560 61.838 61.300 -0.037 0.000 1.451 41 I CB -1.219 36.733 38.000 -0.080 0.000 1.089 41 I HN 0.066 nan 8.210 nan 0.000 0.441 42 E N 0.224 120.409 120.200 -0.026 0.000 7.535 42 E HA -0.128 4.221 4.350 -0.001 0.000 0.448 42 E C 0.807 177.396 176.600 -0.018 0.000 0.360 42 E CA 0.994 57.384 56.400 -0.017 0.000 0.661 42 E CB -0.847 28.848 29.700 -0.008 0.000 0.961 42 E HN 0.590 nan 8.360 nan 0.000 0.270 43 G N 3.037 111.826 108.800 -0.018 0.000 2.284 43 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.230 43 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.230 43 G C 0.154 175.039 174.900 -0.025 0.000 1.021 43 G CA -0.031 45.059 45.100 -0.017 0.000 0.619 43 G HN 0.673 nan 8.290 nan 0.000 0.510 44 I N 3.389 123.938 120.570 -0.035 0.000 2.291 44 I HA 0.392 4.561 4.170 -0.001 0.000 0.290 44 I C 1.312 177.402 176.117 -0.045 0.000 1.050 44 I CA -0.313 60.958 61.300 -0.049 0.000 1.245 44 I CB 0.334 38.289 38.000 -0.076 0.000 1.405 44 I HN 0.450 nan 8.210 nan 0.000 0.478 45 S N 4.924 120.601 115.700 -0.038 0.000 2.608 45 S HA 0.134 4.604 4.470 -0.001 0.000 0.261 45 S C 1.137 175.713 174.600 -0.040 0.000 1.314 45 S CA -0.460 57.720 58.200 -0.034 0.000 0.992 45 S CB 0.918 64.102 63.200 -0.027 0.000 0.935 45 S HN 0.674 nan 8.310 nan 0.000 0.564 46 E N 0.051 120.230 120.200 -0.034 0.000 2.347 46 E HA -0.088 4.261 4.350 -0.001 0.000 0.196 46 E C 1.579 178.157 176.600 -0.036 0.000 1.008 46 E CA 0.656 57.034 56.400 -0.036 0.000 0.852 46 E CB -0.133 29.550 29.700 -0.029 0.000 0.783 46 E HN 0.563 nan 8.360 nan 0.000 0.505 47 K N 1.880 122.260 120.400 -0.032 0.000 2.007 47 K HA 0.021 4.341 4.320 -0.001 0.000 0.206 47 K C 2.103 178.681 176.600 -0.036 0.000 1.047 47 K CA 1.668 57.937 56.287 -0.030 0.000 0.937 47 K CB -0.674 31.811 32.500 -0.025 0.000 0.718 47 K HN 0.153 nan 8.250 nan 0.000 0.438 48 A N 0.650 123.446 122.820 -0.039 0.000 1.930 48 A HA 0.006 4.325 4.320 -0.001 0.000 0.217 48 A C 2.357 179.907 177.584 -0.057 0.000 1.175 48 A CA 1.962 53.972 52.037 -0.045 0.000 0.627 48 A CB -1.051 17.924 19.000 -0.043 0.000 0.815 48 A HN 0.432 nan 8.150 nan 0.000 0.443 49 A N 0.039 122.822 122.820 -0.061 0.000 1.883 49 A HA 0.090 4.409 4.320 -0.001 0.000 0.217 49 A C 2.510 180.054 177.584 -0.067 0.000 1.186 49 A CA 2.289 54.281 52.037 -0.075 0.000 0.624 49 A CB -1.048 17.906 19.000 -0.076 0.000 0.822 49 A HN 1.084 nan 8.150 nan 0.000 0.444 50 A N -0.643 122.145 122.820 -0.053 0.000 1.930 50 A HA -0.123 4.196 4.320 -0.001 0.000 0.217 50 A C 2.128 179.681 177.584 -0.051 0.000 1.175 50 A CA 1.949 53.958 52.037 -0.048 0.000 0.627 50 A CB -0.392 18.586 19.000 -0.038 0.000 0.815 50 A HN 0.569 nan 8.150 nan 0.000 0.443 51 K N -0.091 120.278 120.400 -0.052 0.000 2.001 51 K HA -0.141 4.178 4.320 -0.001 0.000 0.208 51 K C 2.242 178.800 176.600 -0.071 0.000 1.048 51 K CA 1.750 58.004 56.287 -0.054 0.000 0.932 51 K CB -0.310 32.161 32.500 -0.047 0.000 0.715 51 K HN 0.651 nan 8.250 nan 0.000 0.437 52 M N -0.441 119.112 119.600 -0.079 0.000 2.279 52 M HA -0.081 4.398 4.480 -0.001 0.000 0.264 52 M C 1.700 177.932 176.300 -0.113 0.000 1.062 52 M CA 1.532 56.769 55.300 -0.105 0.000 1.099 52 M CB -0.372 32.168 32.600 -0.100 0.000 1.394 52 M HN 0.049 nan 8.290 nan 0.000 0.426 53 I N 0.769 121.287 120.570 -0.087 0.000 2.233 53 I HA -0.227 3.942 4.170 -0.001 0.000 0.243 53 I C 2.898 178.969 176.117 -0.077 0.000 1.093 53 I CA 1.575 62.830 61.300 -0.075 0.000 1.380 53 I CB -0.340 37.626 38.000 -0.058 0.000 1.067 53 I HN 0.468 nan 8.210 nan 0.000 0.413 54 M N 0.823 120.380 119.600 -0.071 0.000 2.117 54 M HA -0.144 4.335 4.480 -0.001 0.000 0.262 54 M C 2.126 178.379 176.300 -0.079 0.000 1.065 54 M CA 2.346 57.606 55.300 -0.066 0.000 1.114 54 M CB -0.486 32.082 32.600 -0.053 0.000 1.361 54 M HN 0.220 nan 8.290 nan 0.000 0.408 55 G N -0.577 108.164 108.800 -0.098 0.000 2.422 55 G HA2 -0.082 3.877 3.960 -0.001 0.000 0.218 55 G HA3 -0.082 3.877 3.960 -0.001 0.000 0.218 55 G C 1.481 176.279 174.900 -0.169 0.000 1.140 55 G CA 0.817 45.844 45.100 -0.121 0.000 0.775 55 G HN 0.639 nan 8.290 nan 0.000 0.545 56 A N 0.939 123.639 122.820 -0.199 0.000 1.897 56 A HA 0.069 4.388 4.320 -0.001 0.000 0.215 56 A C 2.427 179.945 177.584 -0.110 0.000 1.181 56 A CA 1.412 53.306 52.037 -0.239 0.000 0.620 56 A CB -0.343 18.533 19.000 -0.207 0.000 0.821 56 A HN 0.334 nan 8.150 nan 0.000 0.443 57 R N -0.310 120.141 120.500 -0.081 0.000 2.083 57 R HA -0.158 4.181 4.340 -0.001 0.000 0.237 57 R C 2.042 178.313 176.300 -0.048 0.000 1.137 57 R CA 1.542 57.608 56.100 -0.057 0.000 0.951 57 R CB -0.488 29.774 30.300 -0.064 0.000 0.851 57 R HN 0.635 nan 8.270 nan 0.000 0.434 58 D N 0.649 121.016 120.400 -0.055 0.000 2.097 58 D HA -0.148 4.492 4.640 -0.001 0.000 0.195 58 D C 1.823 178.110 176.300 -0.021 0.000 0.989 58 D CA 1.139 55.116 54.000 -0.039 0.000 0.827 58 D CB 0.173 40.947 40.800 -0.042 0.000 0.966 58 D HN 0.014 nan 8.370 nan 0.000 0.456 59 L N 0.506 121.709 121.223 -0.033 0.000 2.131 59 L HA -0.150 4.190 4.340 -0.001 0.000 0.210 59 L C 2.537 179.444 176.870 0.061 0.000 1.092 59 L CA 1.019 55.868 54.840 0.015 0.000 0.759 59 L CB -0.576 41.478 42.059 -0.008 0.000 0.903 59 L HN 0.226 nan 8.230 nan 0.000 0.435 60 C N -0.925 118.402 119.300 0.046 0.000 2.697 60 C HA 0.153 4.612 4.460 -0.001 0.000 0.267 60 C C 0.873 175.876 174.990 0.022 0.000 1.278 60 C CA -0.696 58.355 59.018 0.056 0.000 1.708 60 C CB -1.452 26.323 27.740 0.058 0.000 1.860 60 C HN 0.639 nan 8.230 nan 0.000 0.589 61 D N 0.209 120.614 120.400 0.008 0.000 2.735 61 D HA -0.162 4.477 4.640 -0.001 0.000 0.235 61 D C -0.441 175.847 176.300 -0.021 0.000 1.175 61 D CA 0.290 54.288 54.000 -0.004 0.000 0.683 61 D CB -0.800 40.006 40.800 0.010 0.000 1.008 61 D HN 0.218 nan 8.370 nan 0.000 0.416 62 L N 1.109 122.306 121.223 -0.043 0.000 2.865 62 L HA 0.535 4.875 4.340 -0.001 0.000 0.233 62 L C 1.514 178.306 176.870 -0.130 0.000 1.320 62 L CA 0.450 55.247 54.840 -0.073 0.000 1.225 62 L CB 0.406 42.423 42.059 -0.070 0.000 1.542 62 L HN 0.364 nan 8.230 nan 0.000 0.432 63 G N -1.594 107.130 108.800 -0.125 0.000 3.008 63 G HA2 0.422 4.381 3.960 -0.001 0.000 0.181 63 G HA3 0.422 4.381 3.960 -0.001 0.000 0.181 63 G C -0.590 174.163 174.900 -0.246 0.000 1.309 63 G CA -0.580 44.386 45.100 -0.224 0.000 1.009 63 G HN -0.002 nan 8.290 nan 0.000 0.584 64 F N 0.889 120.836 119.950 -0.005 0.000 2.429 64 F HA 0.434 4.960 4.527 -0.001 0.000 0.348 64 F C 0.819 176.617 175.800 -0.004 0.000 1.109 64 F CA 0.066 58.062 58.000 -0.006 0.000 1.232 64 F CB 1.205 40.201 39.000 -0.006 0.000 1.157 64 F HN -0.197 nan 8.300 nan 0.000 0.564 65 K N 1.838 122.349 120.400 0.186 0.000 2.426 65 K HA 0.628 4.947 4.320 -0.001 0.000 0.251 65 K C -0.934 175.718 176.600 0.087 0.000 0.941 65 K CA -0.688 55.660 56.287 0.102 0.000 0.808 65 K CB 2.193 34.727 32.500 0.057 0.000 1.265 65 K HN 0.731 nan 8.250 nan 0.000 0.432 66 S N -1.033 114.701 115.700 0.057 0.000 2.671 66 S HA 0.803 5.272 4.470 -0.001 0.000 0.277 66 S C 0.447 175.062 174.600 0.026 0.000 1.165 66 S CA -0.111 58.111 58.200 0.037 0.000 0.822 66 S CB 1.672 64.888 63.200 0.026 0.000 1.150 66 S HN 0.916 nan 8.310 nan 0.000 0.479 67 G N 1.286 110.096 108.800 0.018 0.000 2.596 67 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.295 67 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.295 67 G C 0.736 175.646 174.900 0.016 0.000 1.240 67 G CA 0.413 45.522 45.100 0.014 0.000 0.985 67 G HN 1.611 nan 8.290 nan 0.000 0.555 68 I N 0.867 121.447 120.570 0.016 0.000 2.567 68 I HA -0.093 4.077 4.170 -0.001 0.000 0.257 68 I C 1.971 178.100 176.117 0.021 0.000 1.184 68 I CA 2.315 63.626 61.300 0.018 0.000 1.451 68 I CB -0.255 37.756 38.000 0.018 0.000 1.089 68 I HN 0.444 nan 8.210 nan 0.000 0.441 69 D N 0.705 121.118 120.400 0.023 0.000 2.264 69 D HA -0.121 4.518 4.640 -0.001 0.000 0.208 69 D C 2.207 178.520 176.300 0.023 0.000 0.966 69 D CA 0.983 54.998 54.000 0.025 0.000 0.864 69 D CB -0.041 40.776 40.800 0.028 0.000 0.933 69 D HN 0.421 nan 8.370 nan 0.000 0.499 70 L N -0.062 121.173 121.223 0.020 0.000 2.156 70 L HA -0.061 4.278 4.340 -0.001 0.000 0.208 70 L C 2.364 179.241 176.870 0.011 0.000 1.095 70 L CA 0.524 55.373 54.840 0.015 0.000 0.770 70 L CB -0.211 41.856 42.059 0.012 0.000 0.914 70 L HN 0.037 nan 8.230 nan 0.000 0.439 71 L N -0.681 120.551 121.223 0.015 0.000 2.109 71 L HA -0.124 4.215 4.340 -0.001 0.000 0.207 71 L C 2.666 179.551 176.870 0.025 0.000 1.086 71 L CA 0.750 55.600 54.840 0.017 0.000 0.760 71 L CB -0.514 41.557 42.059 0.019 0.000 0.910 71 L HN 0.166 nan 8.230 nan 0.000 0.437 72 K N 0.160 120.576 120.400 0.027 0.000 2.057 72 K HA -0.221 4.098 4.320 -0.001 0.000 0.207 72 K C 2.056 178.677 176.600 0.035 0.000 1.049 72 K CA 1.300 57.608 56.287 0.034 0.000 0.931 72 K CB -0.340 32.179 32.500 0.032 0.000 0.714 72 K HN 0.189 nan 8.250 nan 0.000 0.440 73 Q N 1.490 121.306 119.800 0.026 0.000 2.050 73 Q HA -0.171 4.169 4.340 -0.001 0.000 0.202 73 Q C 2.064 178.078 176.000 0.022 0.000 0.980 73 Q CA 1.768 57.584 55.803 0.021 0.000 0.840 73 Q CB -0.250 28.494 28.738 0.011 0.000 0.898 73 Q HN 0.081 nan 8.270 nan 0.000 0.424 74 R N -0.333 120.176 120.500 0.013 0.000 2.193 74 R HA 0.051 4.390 4.340 -0.001 0.000 0.229 74 R C 1.828 178.150 176.300 0.035 0.000 1.110 74 R CA 1.607 57.711 56.100 0.007 0.000 0.988 74 R CB -0.597 29.695 30.300 -0.013 0.000 0.871 74 R HN 0.248 nan 8.270 nan 0.000 0.458 75 S N -0.854 114.877 115.700 0.052 0.000 2.561 75 S HA -0.061 4.408 4.470 -0.001 0.000 0.225 75 S C 1.353 176.023 174.600 0.116 0.000 0.977 75 S CA 1.082 59.332 58.200 0.083 0.000 0.926 75 S CB -0.023 63.224 63.200 0.078 0.000 0.769 75 S HN 0.688 nan 8.310 nan 0.000 0.533 76 T N -0.695 113.919 114.554 0.099 0.000 3.118 76 T HA 0.133 4.482 4.350 -0.001 0.000 0.260 76 T C 0.561 175.362 174.700 0.168 0.000 1.139 76 T CA 0.033 62.208 62.100 0.125 0.000 1.085 76 T CB -0.328 68.593 68.868 0.089 0.000 0.934 76 T HN 0.033 nan 8.240 nan 0.000 0.518 77 V N 4.472 124.461 119.914 0.125 0.000 2.455 77 V HA 0.333 4.452 4.120 -0.001 0.000 0.273 77 V C 0.246 176.447 176.094 0.178 0.000 1.045 77 V CA -1.322 61.027 62.300 0.081 0.000 0.976 77 V CB -0.126 31.706 31.823 0.015 0.000 0.993 77 V HN 0.587 nan 8.190 nan 0.000 0.475 78 W N 4.426 125.779 121.300 0.089 0.000 2.578 78 W HA 0.779 5.439 4.660 -0.000 0.000 0.353 78 W C -0.925 175.661 176.519 0.112 0.000 1.088 78 W CA -1.398 56.029 57.345 0.138 0.000 1.235 78 W CB 1.109 30.629 29.460 0.100 0.000 1.362 78 W HN 0.366 nan 8.180 nan 0.000 0.592 79 K N 1.969 122.578 120.400 0.348 0.000 2.378 79 K HA 0.514 4.833 4.320 -0.001 0.000 0.252 79 K C -1.315 175.405 176.600 0.200 0.000 0.931 79 K CA -1.124 55.239 56.287 0.127 0.000 0.794 79 K CB 2.727 35.347 32.500 0.201 0.000 1.181 79 K HN 0.278 nan 8.250 nan 0.000 0.425 80 L N 1.737 122.980 121.223 0.033 0.000 2.275 80 L HA 0.309 4.648 4.340 -0.001 0.000 0.288 80 L C -0.083 176.767 176.870 -0.034 0.000 1.046 80 L CA 0.129 55.001 54.840 0.052 0.000 0.805 80 L CB 1.671 43.794 42.059 0.106 0.000 1.193 80 L HN 0.668 nan 8.230 nan 0.000 0.426 81 S N 1.701 117.300 115.700 -0.168 0.000 2.576 81 S HA 0.177 4.646 4.470 -0.001 0.000 0.276 81 S C 1.183 175.672 174.600 -0.186 0.000 1.339 81 S CA 0.212 58.312 58.200 -0.166 0.000 1.039 81 S CB 0.597 63.486 63.200 -0.518 0.000 0.902 81 S HN 0.853 nan 8.310 nan 0.000 0.516 82 T N 0.656 115.101 114.554 -0.182 0.000 3.060 82 T HA 0.232 4.581 4.350 -0.001 0.000 0.249 82 T C 0.831 175.400 174.700 -0.218 0.000 1.079 82 T CA 0.415 62.391 62.100 -0.208 0.000 1.013 82 T CB -0.261 68.446 68.868 -0.268 0.000 0.975 82 T HN 0.813 nan 8.240 nan 0.000 0.518 83 S N -0.274 115.265 115.700 -0.268 0.000 2.765 83 S HA -0.156 4.313 4.470 -0.001 0.000 0.266 83 S C 0.333 174.858 174.600 -0.125 0.000 1.302 83 S CA 0.848 58.926 58.200 -0.203 0.000 1.274 83 S CB -1.940 61.233 63.200 -0.045 0.000 1.559 83 S HN 0.945 nan 8.310 nan 0.000 0.658 84 S N 0.481 116.087 115.700 -0.156 0.000 2.456 84 S HA 0.666 5.135 4.470 -0.001 0.000 0.316 84 S C 1.020 175.579 174.600 -0.068 0.000 1.089 84 S CA 0.123 58.263 58.200 -0.100 0.000 1.101 84 S CB 1.622 64.700 63.200 -0.204 0.000 0.995 84 S HN 0.243 nan 8.310 nan 0.000 0.468 85 S N 3.930 119.618 115.700 -0.020 0.000 2.356 85 S HA -0.095 4.374 4.470 -0.001 0.000 0.223 85 S C 1.752 176.354 174.600 0.003 0.000 1.032 85 S CA 1.179 59.370 58.200 -0.014 0.000 1.005 85 S CB -0.310 62.892 63.200 0.003 0.000 0.867 85 S HN 0.856 nan 8.310 nan 0.000 0.449 86 E N 0.633 120.855 120.200 0.037 0.000 2.085 86 E HA -0.158 4.191 4.350 -0.001 0.000 0.194 86 E C 2.132 178.771 176.600 0.065 0.000 0.994 86 E CA 0.904 57.344 56.400 0.067 0.000 0.801 86 E CB -0.323 29.449 29.700 0.120 0.000 0.743 86 E HN 0.281 nan 8.360 nan 0.000 0.453 87 L N 1.957 123.191 121.223 0.018 0.000 2.005 87 L HA -0.153 4.186 4.340 -0.001 0.000 0.207 87 L C 1.646 178.516 176.870 0.000 0.000 1.072 87 L CA 1.902 56.729 54.840 -0.021 0.000 0.744 87 L CB -0.503 41.416 42.059 -0.234 0.000 0.895 87 L HN -0.087 nan 8.230 nan 0.000 0.433 88 D N -1.104 119.277 120.400 -0.032 0.000 2.158 88 D HA -0.213 4.426 4.640 -0.001 0.000 0.197 88 D C 2.395 178.699 176.300 0.006 0.000 0.995 88 D CA 1.501 55.497 54.000 -0.007 0.000 0.846 88 D CB -0.205 40.588 40.800 -0.012 0.000 0.941 88 D HN 0.402 nan 8.370 nan 0.000 0.456 89 S N -0.473 115.231 115.700 0.006 0.000 2.355 89 S HA -0.107 4.362 4.470 -0.001 0.000 0.222 89 S C 2.089 176.712 174.600 0.038 0.000 1.031 89 S CA 0.833 59.039 58.200 0.010 0.000 0.993 89 S CB -0.274 62.934 63.200 0.012 0.000 0.859 89 S HN 0.058 nan 8.310 nan 0.000 0.453 90 V N 1.825 121.787 119.914 0.081 0.000 2.594 90 V HA -0.073 4.046 4.120 -0.001 0.000 0.253 90 V C 2.093 178.263 176.094 0.126 0.000 1.069 90 V CA 1.411 63.782 62.300 0.118 0.000 1.082 90 V CB -0.585 31.367 31.823 0.216 0.000 0.680 90 V HN 0.476 nan 8.190 nan 0.000 0.469 91 L N 0.017 121.315 121.223 0.125 0.000 2.492 91 L HA 0.241 4.581 4.340 -0.001 0.000 0.223 91 L C 1.722 178.608 176.870 0.027 0.000 1.132 91 L CA 0.888 55.778 54.840 0.083 0.000 0.850 91 L CB -0.346 41.737 42.059 0.039 0.000 0.966 91 L HN 0.522 nan 8.230 nan 0.000 0.454 92 G N -0.467 108.349 108.800 0.027 0.000 2.137 92 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.237 92 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.237 92 G C 0.727 175.650 174.900 0.039 0.000 1.002 92 G CA 0.159 45.277 45.100 0.031 0.000 0.702 92 G HN 0.603 nan 8.290 nan 0.000 0.515 93 G N -2.386 106.423 108.800 0.015 0.000 3.288 93 G HA2 0.567 4.527 3.960 -0.001 0.000 0.195 93 G HA3 0.567 4.527 3.960 -0.001 0.000 0.195 93 G C 1.312 176.278 174.900 0.110 0.000 1.093 93 G CA 1.186 46.291 45.100 0.008 0.000 0.852 93 G HN 2.670 nan 8.290 nan 0.000 0.453 94 G N -0.814 108.041 108.800 0.092 0.000 2.343 94 G HA2 0.495 4.454 3.960 -0.001 0.000 0.289 94 G HA3 0.495 4.454 3.960 -0.001 0.000 0.289 94 G C -1.128 173.743 174.900 -0.048 0.000 1.295 94 G CA -0.438 44.717 45.100 0.092 0.000 0.869 94 G HN 0.896 nan 8.290 nan 0.000 0.522 95 L N 1.245 122.415 121.223 -0.088 0.000 2.477 95 L HA 0.273 4.612 4.340 -0.001 0.000 0.272 95 L C 0.744 177.436 176.870 -0.297 0.000 1.157 95 L CA -0.013 54.708 54.840 -0.198 0.000 0.889 95 L CB 0.418 42.402 42.059 -0.125 0.000 1.158 95 L HN 0.452 nan 8.230 nan 0.000 0.473 96 E N 2.092 122.060 120.200 -0.388 0.000 2.313 96 E HA 0.166 4.515 4.350 -0.001 0.000 0.276 96 E C -0.042 176.304 176.600 -0.423 0.000 1.031 96 E CA -0.389 55.797 56.400 -0.355 0.000 0.857 96 E CB 1.147 30.714 29.700 -0.221 0.000 1.040 96 E HN 0.684 nan 8.360 nan 0.000 0.408 97 S N 2.696 118.015 115.700 -0.636 0.000 2.614 97 S HA 0.047 4.516 4.470 -0.001 0.000 0.265 97 S C 0.399 174.838 174.600 -0.269 0.000 1.303 97 S CA -0.525 57.280 58.200 -0.659 0.000 1.000 97 S CB 1.072 63.591 63.200 -1.135 0.000 0.935 97 S HN 0.725 nan 8.310 nan 0.000 0.551 98 Q N -1.033 118.682 119.800 -0.143 0.000 2.489 98 Q HA -0.145 4.195 4.340 -0.001 0.000 0.259 98 Q C -0.617 175.366 176.000 -0.029 0.000 0.934 98 Q CA 1.018 56.786 55.803 -0.058 0.000 1.131 98 Q CB -2.128 26.584 28.738 -0.043 0.000 1.472 98 Q HN 0.717 nan 8.270 nan 0.000 0.560 99 S N -0.930 114.754 115.700 -0.027 0.000 2.570 99 S HA 0.615 5.085 4.470 -0.001 0.000 0.270 99 S C -0.717 173.899 174.600 0.027 0.000 1.149 99 S CA -0.670 57.555 58.200 0.043 0.000 0.837 99 S CB 2.592 65.909 63.200 0.195 0.000 1.124 99 S HN 0.085 nan 8.310 nan 0.000 0.465 100 V N 2.095 122.039 119.914 0.050 0.000 2.427 100 V HA 0.583 4.702 4.120 -0.001 0.000 0.286 100 V C -0.203 175.938 176.094 0.078 0.000 1.034 100 V CA -0.283 62.032 62.300 0.025 0.000 0.893 100 V CB 1.625 33.439 31.823 -0.014 0.000 0.982 100 V HN 0.920 nan 8.190 nan 0.000 0.452 101 T N 4.657 119.240 114.554 0.050 0.000 2.792 101 T HA 0.379 4.728 4.350 -0.001 0.000 0.280 101 T C -0.450 174.247 174.700 -0.006 0.000 0.990 101 T CA -0.394 61.730 62.100 0.041 0.000 0.960 101 T CB 1.299 70.155 68.868 -0.020 0.000 0.939 101 T HN 0.830 nan 8.240 nan 0.000 0.439 102 E N 2.934 123.096 120.200 -0.063 0.000 2.166 102 E HA 0.455 4.804 4.350 -0.001 0.000 0.275 102 E C -1.372 175.152 176.600 -0.128 0.000 0.941 102 E CA -0.692 55.694 56.400 -0.023 0.000 0.784 102 E CB 0.732 30.445 29.700 0.022 0.000 1.115 102 E HN 0.431 nan 8.360 nan 0.000 0.399 103 F N 2.934 122.966 119.950 0.137 0.000 2.382 103 F HA 0.497 5.023 4.527 -0.001 0.000 0.361 103 F C 0.220 176.122 175.800 0.170 0.000 1.109 103 F CA -0.488 57.608 58.000 0.160 0.000 1.031 103 F CB 1.798 40.834 39.000 0.059 0.000 1.234 103 F HN 0.478 nan 8.300 nan 0.000 0.445 104 A N 2.512 125.540 122.820 0.347 0.000 2.325 104 A HA 0.985 5.304 4.320 -0.001 0.000 0.333 104 A C -0.023 177.822 177.584 0.436 0.000 1.155 104 A CA -0.213 52.041 52.037 0.361 0.000 0.814 104 A CB 1.273 20.493 19.000 0.366 0.000 1.206 104 A HN 0.991 nan 8.150 nan 0.000 0.482 105 G N -0.759 108.241 108.800 0.333 0.000 2.338 105 G HA2 0.601 4.561 3.960 -0.001 0.000 0.295 105 G HA3 0.601 4.561 3.960 -0.001 0.000 0.295 105 G C -0.467 174.537 174.900 0.172 0.000 1.461 105 G CA 0.045 45.301 45.100 0.261 0.000 0.817 105 G HN 1.960 nan 8.290 nan 0.000 0.556 106 V N -1.074 118.923 119.914 0.138 0.000 3.319 106 V HA 0.675 4.794 4.120 -0.001 0.000 0.303 106 V C 0.874 177.073 176.094 0.176 0.000 1.094 106 V CA -0.733 61.653 62.300 0.142 0.000 1.106 106 V CB 0.741 32.635 31.823 0.117 0.000 1.099 106 V HN 0.890 nan 8.190 nan 0.000 0.476 107 F N 1.786 121.779 119.950 0.070 0.000 2.572 107 F HA 0.479 5.005 4.527 -0.001 0.000 0.370 107 F C 1.498 177.330 175.800 0.053 0.000 1.103 107 F CA 1.263 59.303 58.000 0.066 0.000 1.286 107 F CB 0.509 39.541 39.000 0.054 0.000 1.105 107 F HN 1.192 nan 8.300 nan 0.000 0.583 108 G N 2.251 111.348 108.800 0.495 0.000 2.179 108 G HA2 -0.389 3.571 3.960 -0.001 0.000 0.260 108 G HA3 -0.389 3.571 3.960 -0.001 0.000 0.260 108 G C 1.068 176.065 174.900 0.161 0.000 0.977 108 G CA 0.661 45.967 45.100 0.343 0.000 0.641 108 G HN 1.039 nan 8.290 nan 0.000 0.533 109 S N -0.522 115.256 115.700 0.131 0.000 2.474 109 S HA 0.372 4.842 4.470 -0.001 0.000 0.235 109 S C 2.130 176.790 174.600 0.099 0.000 0.997 109 S CA 1.590 59.853 58.200 0.105 0.000 0.949 109 S CB 0.107 63.384 63.200 0.128 0.000 0.766 109 S HN 2.393 nan 8.310 nan 0.000 0.517 110 G N 0.874 109.725 108.800 0.085 0.000 2.164 110 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.154 110 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.154 110 G C 0.633 175.556 174.900 0.039 0.000 1.014 110 G CA 0.096 45.244 45.100 0.080 0.000 0.683 110 G HN 0.450 nan 8.290 nan 0.000 0.500 111 K N -0.076 120.344 120.400 0.033 0.000 2.026 111 K HA -0.050 4.269 4.320 -0.001 0.000 0.208 111 K C 2.464 179.061 176.600 -0.004 0.000 1.048 111 K CA 1.844 58.135 56.287 0.007 0.000 0.929 111 K CB -0.292 32.243 32.500 0.058 0.000 0.713 111 K HN 0.273 nan 8.250 nan 0.000 0.439 112 T N 1.485 116.063 114.554 0.040 0.000 2.867 112 T HA -0.103 4.247 4.350 -0.001 0.000 0.268 112 T C 1.826 176.647 174.700 0.202 0.000 1.057 112 T CA 0.946 63.140 62.100 0.155 0.000 1.136 112 T CB -0.054 68.893 68.868 0.131 0.000 0.874 112 T HN 0.161 nan 8.240 nan 0.000 0.466 113 Q N 0.816 120.650 119.800 0.056 0.000 2.050 113 Q HA 0.032 4.371 4.340 -0.001 0.000 0.202 113 Q C 2.422 178.438 176.000 0.027 0.000 0.980 113 Q CA 1.214 57.032 55.803 0.025 0.000 0.840 113 Q CB -0.615 28.128 28.738 0.009 0.000 0.898 113 Q HN 0.549 nan 8.270 nan 0.000 0.424 114 I N 0.205 120.722 120.570 -0.088 0.000 2.286 114 I HA -0.260 3.910 4.170 -0.001 0.000 0.248 114 I C 2.147 178.176 176.117 -0.146 0.000 1.115 114 I CA 0.734 61.886 61.300 -0.246 0.000 1.392 114 I CB -0.294 37.331 38.000 -0.626 0.000 1.065 114 I HN 0.179 nan 8.210 nan 0.000 0.418 115 M N -0.114 119.465 119.600 -0.035 0.000 2.086 115 M HA -0.192 4.287 4.480 -0.001 0.000 0.261 115 M C 2.343 178.745 176.300 0.170 0.000 1.067 115 M CA 1.956 57.270 55.300 0.023 0.000 1.116 115 M CB -1.634 30.976 32.600 0.017 0.000 1.348 115 M HN 0.229 nan 8.290 nan 0.000 0.407 116 H N -0.336 118.842 119.070 0.180 0.000 2.321 116 H HA -0.169 4.386 4.556 -0.001 0.000 0.300 116 H C 2.160 177.536 175.328 0.081 0.000 1.087 116 H CA 2.086 58.223 56.048 0.148 0.000 1.319 116 H CB -0.310 29.461 29.762 0.015 0.000 1.379 116 H HN 0.313 nan 8.280 nan 0.000 0.501 117 Q N 0.372 120.263 119.800 0.152 0.000 2.135 117 Q HA -0.126 4.213 4.340 -0.001 0.000 0.204 117 Q C 2.250 178.294 176.000 0.074 0.000 0.981 117 Q CA 1.919 57.772 55.803 0.083 0.000 0.856 117 Q CB -0.209 28.538 28.738 0.014 0.000 0.902 117 Q HN 0.320 nan 8.270 nan 0.000 0.425 118 S N -1.124 114.602 115.700 0.044 0.000 2.383 118 S HA -0.135 4.334 4.470 -0.001 0.000 0.227 118 S C 1.977 176.630 174.600 0.088 0.000 1.026 118 S CA 1.052 59.279 58.200 0.044 0.000 0.981 118 S CB -0.466 62.732 63.200 -0.002 0.000 0.818 118 S HN 0.547 nan 8.310 nan 0.000 0.472 119 C N 0.931 120.296 119.300 0.109 0.000 2.435 119 C HA 0.048 4.507 4.460 -0.001 0.000 0.279 119 C C 2.598 177.642 174.990 0.091 0.000 1.321 119 C CA 0.204 59.292 59.018 0.118 0.000 1.752 119 C CB -1.219 26.622 27.740 0.169 0.000 1.959 119 C HN 0.401 nan 8.230 nan 0.000 0.500 120 V N 1.787 121.757 119.914 0.093 0.000 2.283 120 V HA -0.146 3.974 4.120 -0.001 0.000 0.243 120 V C 2.112 178.248 176.094 0.070 0.000 1.039 120 V CA 1.953 64.296 62.300 0.071 0.000 1.016 120 V CB -0.712 31.159 31.823 0.080 0.000 0.650 120 V HN 0.459 nan 8.190 nan 0.000 0.449 121 N N 0.296 119.079 118.700 0.139 0.000 2.272 121 N HA -0.130 4.609 4.740 -0.001 0.000 0.185 121 N C 1.719 177.317 175.510 0.148 0.000 1.014 121 N CA 0.963 54.160 53.050 0.245 0.000 0.870 121 N CB -0.513 38.205 38.487 0.385 0.000 0.975 121 N HN 0.367 nan 8.380 nan 0.000 0.433 122 L N 0.567 121.853 121.223 0.105 0.000 2.187 122 L HA -0.161 4.178 4.340 -0.001 0.000 0.213 122 L C 1.251 178.121 176.870 -0.001 0.000 1.100 122 L CA 1.323 56.206 54.840 0.073 0.000 0.765 122 L CB -0.027 42.079 42.059 0.079 0.000 0.904 122 L HN 0.198 nan 8.230 nan 0.000 0.437 123 Q N -0.826 118.962 119.800 -0.020 0.000 2.425 123 Q HA 0.037 4.376 4.340 -0.001 0.000 0.204 123 Q C 0.409 176.343 176.000 -0.110 0.000 0.933 123 Q CA 0.178 55.944 55.803 -0.061 0.000 0.939 123 Q CB -0.294 28.412 28.738 -0.054 0.000 1.044 123 Q HN 0.324 nan 8.270 nan 0.000 0.513 124 N N 2.254 120.858 118.700 -0.160 0.000 2.589 124 N HA 0.082 4.822 4.740 -0.001 0.000 0.232 124 N C -1.821 173.571 175.510 -0.197 0.000 1.015 124 N CA -1.918 50.952 53.050 -0.299 0.000 0.931 124 N CB 1.331 39.379 38.487 -0.732 0.000 1.150 124 N HN -0.124 nan 8.380 nan 0.000 0.512 125 P HA -0.188 nan 4.420 nan 0.000 0.217 125 P C 0.241 177.540 177.300 -0.002 0.000 1.148 125 P CA 1.404 64.472 63.100 -0.053 0.000 0.834 125 P CB 0.440 32.115 31.700 -0.042 0.000 0.783 126 E N -1.551 118.637 120.200 -0.021 0.000 2.511 126 E HA 0.020 4.369 4.350 -0.001 0.000 0.196 126 E C 1.388 178.145 176.600 0.262 0.000 1.066 126 E CA 0.166 56.627 56.400 0.102 0.000 0.871 126 E CB -0.398 29.363 29.700 0.101 0.000 0.863 126 E HN 0.455 nan 8.360 nan 0.000 0.520 127 F N 0.243 120.091 119.950 -0.170 0.000 2.727 127 F HA 0.121 4.647 4.527 -0.001 0.000 0.302 127 F C 0.227 175.643 175.800 -0.639 0.000 1.097 127 F CA -0.583 57.188 58.000 -0.383 0.000 1.330 127 F CB 0.700 39.594 39.000 -0.175 0.000 1.084 127 F HN -0.066 nan 8.300 nan 0.000 0.578 128 L N 1.058 122.157 121.223 -0.207 0.000 2.277 128 L HA 0.268 4.607 4.340 -0.001 0.000 0.284 128 L C -0.771 176.126 176.870 0.046 0.000 1.028 128 L CA -0.282 54.529 54.840 -0.048 0.000 0.835 128 L CB 0.182 42.241 42.059 -0.000 0.000 1.215 128 L HN -0.147 nan 8.230 nan 0.000 0.425 129 F N 4.802 124.978 119.950 0.376 0.000 2.411 129 F HA 0.559 5.085 4.527 -0.001 0.000 0.355 129 F C 0.125 176.148 175.800 0.372 0.000 1.117 129 F CA -0.939 57.208 58.000 0.245 0.000 1.139 129 F CB 0.073 39.161 39.000 0.146 0.000 1.120 129 F HN 0.408 nan 8.300 nan 0.000 0.493 130 Y N -0.785 119.699 120.300 0.307 0.000 2.638 130 Y HA 0.521 5.070 4.550 -0.002 0.000 0.335 130 Y C -1.487 174.508 175.900 0.158 0.000 1.155 130 Y CA -1.828 56.413 58.100 0.236 0.000 1.046 130 Y CB 1.063 39.646 38.460 0.206 0.000 1.303 130 Y HN 0.359 nan 8.280 nan 0.000 0.460 131 D N 1.607 122.173 120.400 0.278 0.000 2.380 131 D HA 0.181 4.820 4.640 -0.001 0.000 0.230 131 D C 0.185 176.624 176.300 0.232 0.000 1.154 131 D CA -0.094 53.996 54.000 0.151 0.000 0.859 131 D CB 1.323 42.205 40.800 0.136 0.000 1.045 131 D HN 0.726 nan 8.370 nan 0.000 0.495 132 E N 2.043 122.324 120.200 0.134 0.000 2.333 132 E HA -0.209 4.140 4.350 -0.001 0.000 0.200 132 E C 1.209 177.902 176.600 0.155 0.000 1.010 132 E CA 0.877 57.406 56.400 0.215 0.000 0.841 132 E CB 0.189 29.949 29.700 0.100 0.000 0.757 132 E HN 0.453 nan 8.360 nan 0.000 0.508 133 E N -0.256 120.011 120.200 0.111 0.000 2.216 133 E HA 0.016 4.365 4.350 -0.001 0.000 0.192 133 E C 1.559 178.212 176.600 0.089 0.000 0.988 133 E CA 1.123 57.572 56.400 0.083 0.000 0.834 133 E CB 0.009 29.747 29.700 0.062 0.000 0.772 133 E HN 0.248 nan 8.360 nan 0.000 0.479 134 A N -0.701 122.189 122.820 0.116 0.000 2.167 134 A HA 0.305 4.624 4.320 -0.001 0.000 0.208 134 A C 0.193 177.845 177.584 0.112 0.000 1.198 134 A CA 0.018 52.118 52.037 0.106 0.000 0.863 134 A CB 0.868 19.935 19.000 0.111 0.000 0.904 134 A HN 0.032 nan 8.150 nan 0.000 0.484 135 V N 1.808 121.815 119.914 0.156 0.000 2.443 135 V HA 0.401 4.520 4.120 -0.001 0.000 0.293 135 V C 0.100 176.228 176.094 0.056 0.000 1.021 135 V CA -0.432 61.911 62.300 0.073 0.000 0.848 135 V CB 1.441 33.283 31.823 0.032 0.000 0.998 135 V HN 0.482 nan 8.190 nan 0.000 0.424 136 S N 4.154 119.841 115.700 -0.020 0.000 2.617 136 S HA 0.364 4.833 4.470 -0.001 0.000 0.269 136 S C 0.926 175.467 174.600 -0.098 0.000 1.292 136 S CA -0.562 57.636 58.200 -0.003 0.000 1.010 136 S CB 1.230 64.424 63.200 -0.009 0.000 0.944 136 S HN 0.663 nan 8.310 nan 0.000 0.536 137 K N 1.584 121.978 120.400 -0.010 0.000 2.103 137 K HA -0.079 4.241 4.320 -0.001 0.000 0.207 137 K C 2.264 178.795 176.600 -0.116 0.000 1.048 137 K CA 1.402 57.664 56.287 -0.042 0.000 0.930 137 K CB -0.937 31.583 32.500 0.032 0.000 0.716 137 K HN 0.835 nan 8.250 nan 0.000 0.444 138 G N 1.404 110.155 108.800 -0.082 0.000 2.442 138 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.219 138 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.219 138 G C 1.338 176.165 174.900 -0.122 0.000 1.141 138 G CA 0.853 45.902 45.100 -0.084 0.000 0.763 138 G HN 0.415 nan 8.290 nan 0.000 0.554 139 E N 0.146 120.253 120.200 -0.156 0.000 2.204 139 E HA -0.074 4.275 4.350 -0.001 0.000 0.194 139 E C 2.140 178.571 176.600 -0.281 0.000 0.989 139 E CA 1.231 57.523 56.400 -0.180 0.000 0.824 139 E CB 0.018 29.616 29.700 -0.170 0.000 0.756 139 E HN 0.419 nan 8.360 nan 0.000 0.477 140 V N -2.173 117.505 119.914 -0.392 0.000 3.214 140 V HA 0.535 4.654 4.120 -0.001 0.000 0.330 140 V C 0.334 176.239 176.094 -0.314 0.000 1.403 140 V CA -0.103 61.902 62.300 -0.493 0.000 1.143 140 V CB 0.156 31.499 31.823 -0.801 0.000 1.098 140 V HN 0.196 nan 8.190 nan 0.000 0.463 141 A N 0.314 123.010 122.820 -0.207 0.000 2.354 141 A HA 0.547 4.866 4.320 -0.001 0.000 0.269 141 A C 0.706 178.223 177.584 -0.112 0.000 1.109 141 A CA 0.231 52.186 52.037 -0.136 0.000 0.800 141 A CB 0.496 19.438 19.000 -0.096 0.000 1.045 141 A HN 0.886 nan 8.150 nan 0.000 0.489 142 Q N -0.136 119.609 119.800 -0.092 0.000 2.452 142 Q HA -0.126 4.214 4.340 -0.001 0.000 0.318 142 Q C -2.116 173.842 176.000 -0.070 0.000 1.386 142 Q CA 0.529 56.290 55.803 -0.071 0.000 0.872 142 Q CB -1.064 27.642 28.738 -0.054 0.000 1.151 142 Q HN 0.648 nan 8.270 nan 0.000 0.417 143 P HA 0.119 nan 4.420 nan 0.000 0.275 143 P C -0.792 176.492 177.300 -0.027 0.000 1.227 143 P CA 0.307 63.361 63.100 -0.076 0.000 0.781 143 P CB 0.917 32.538 31.700 -0.131 0.000 0.906 144 K N 1.168 121.580 120.400 0.020 0.000 2.385 144 K HA 0.749 5.068 4.320 -0.001 0.000 0.248 144 K C -0.677 175.983 176.600 0.099 0.000 0.955 144 K CA -0.943 55.377 56.287 0.056 0.000 0.816 144 K CB 2.767 35.352 32.500 0.142 0.000 1.250 144 K HN 0.484 nan 8.250 nan 0.000 0.434 145 A N 1.409 124.287 122.820 0.096 0.000 2.337 145 A HA 0.692 5.011 4.320 -0.001 0.000 0.331 145 A C -0.891 176.789 177.584 0.161 0.000 1.137 145 A CA -0.679 51.427 52.037 0.115 0.000 0.807 145 A CB 1.265 20.322 19.000 0.096 0.000 1.250 145 A HN 0.362 nan 8.150 nan 0.000 0.468 146 V N 1.321 121.308 119.914 0.122 0.000 2.448 146 V HA 0.330 4.449 4.120 -0.001 0.000 0.295 146 V C -1.306 174.824 176.094 0.059 0.000 1.025 146 V CA -0.272 62.091 62.300 0.105 0.000 0.859 146 V CB 1.296 33.142 31.823 0.038 0.000 0.988 146 V HN 0.797 nan 8.190 nan 0.000 0.431 147 Y N 5.364 125.595 120.300 -0.114 0.000 2.388 147 Y HA 0.580 5.129 4.550 -0.001 0.000 0.328 147 Y C -0.033 175.757 175.900 -0.184 0.000 0.963 147 Y CA -0.648 57.361 58.100 -0.152 0.000 1.240 147 Y CB 1.217 39.519 38.460 -0.264 0.000 1.118 147 Y HN 0.553 nan 8.280 nan 0.000 0.484 148 I N 5.538 126.109 120.570 0.000 0.000 2.281 148 I HA 0.090 4.259 4.170 -0.001 0.000 0.293 148 I C -0.435 175.748 176.117 0.110 0.000 1.085 148 I CA -0.192 61.118 61.300 0.016 0.000 1.257 148 I CB 0.392 38.428 38.000 0.059 0.000 1.430 148 I HN 0.563 nan 8.210 nan 0.000 0.489 149 D N 4.730 125.224 120.400 0.157 0.000 2.347 149 D HA 0.123 4.763 4.640 -0.001 0.000 0.235 149 D C 0.789 177.128 176.300 0.065 0.000 1.149 149 D CA 0.039 54.160 54.000 0.202 0.000 0.850 149 D CB 1.325 42.213 40.800 0.146 0.000 1.061 149 D HN 0.387 nan 8.370 nan 0.000 0.487 150 T N 2.882 117.483 114.554 0.079 0.000 3.057 150 T HA 0.010 4.359 4.350 -0.001 0.000 0.254 150 T C 1.125 175.829 174.700 0.006 0.000 1.094 150 T CA 0.446 62.563 62.100 0.028 0.000 1.088 150 T CB 0.344 69.246 68.868 0.057 0.000 0.934 150 T HN 0.408 nan 8.240 nan 0.000 0.497 151 E N 0.161 120.387 120.200 0.043 0.000 2.413 151 E HA 0.251 4.601 4.350 -0.001 0.000 0.203 151 E C 1.471 178.096 176.600 0.041 0.000 0.957 151 E CA 0.519 56.949 56.400 0.050 0.000 0.950 151 E CB 0.492 30.235 29.700 0.072 0.000 0.957 151 E HN 0.432 nan 8.360 nan 0.000 0.497 152 G N 2.191 111.014 108.800 0.038 0.000 2.130 152 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.216 152 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.216 152 G C 0.876 175.830 174.900 0.090 0.000 0.999 152 G CA 0.741 45.863 45.100 0.037 0.000 0.686 152 G HN 0.305 nan 8.290 nan 0.000 0.515 153 T N -1.976 112.655 114.554 0.128 0.000 3.163 153 T HA 0.471 4.820 4.350 -0.001 0.000 0.252 153 T C 0.744 175.540 174.700 0.160 0.000 1.056 153 T CA -0.090 62.087 62.100 0.128 0.000 0.947 153 T CB 0.168 69.110 68.868 0.123 0.000 1.016 153 T HN 0.774 nan 8.240 nan 0.000 0.554 154 F N 3.568 123.524 119.950 0.010 0.000 2.538 154 F HA 0.419 4.945 4.527 -0.002 0.000 0.371 154 F C 0.253 176.074 175.800 0.035 0.000 1.087 154 F CA -0.864 57.077 58.000 -0.098 0.000 1.250 154 F CB 0.440 39.187 39.000 -0.422 0.000 1.110 154 F HN -0.114 nan 8.300 nan 0.000 0.570 155 R N 8.353 128.537 120.500 -0.526 0.000 2.412 155 R HA 0.216 4.555 4.340 -0.001 0.000 0.304 155 R C -2.005 173.928 176.300 -0.612 0.000 1.066 155 R CA -1.831 53.999 56.100 -0.449 0.000 0.923 155 R CB 1.210 31.318 30.300 -0.319 0.000 1.156 155 R HN 0.413 nan 8.270 nan 0.000 0.513 156 P HA -0.147 nan 4.420 nan 0.000 0.219 156 P C 0.234 177.445 177.300 -0.149 0.000 1.146 156 P CA 1.230 64.190 63.100 -0.233 0.000 0.808 156 P CB 0.610 32.313 31.700 0.004 0.000 0.779 157 E N -0.081 120.038 120.200 -0.136 0.000 2.106 157 E HA -0.161 4.188 4.350 -0.001 0.000 0.192 157 E C 2.270 178.810 176.600 -0.100 0.000 0.984 157 E CA 0.861 57.206 56.400 -0.093 0.000 0.806 157 E CB -0.599 29.054 29.700 -0.077 0.000 0.750 157 E HN 0.039 nan 8.360 nan 0.000 0.458 158 R N 0.846 121.253 120.500 -0.155 0.000 2.092 158 R HA -0.038 4.301 4.340 -0.001 0.000 0.231 158 R C 1.883 178.140 176.300 -0.072 0.000 1.119 158 R CA 1.020 57.031 56.100 -0.148 0.000 0.970 158 R CB -0.439 29.675 30.300 -0.311 0.000 0.864 158 R HN 0.140 nan 8.270 nan 0.000 0.440 159 I N 0.328 120.858 120.570 -0.067 0.000 2.179 159 I HA -0.265 3.905 4.170 -0.001 0.000 0.242 159 I C 1.995 178.108 176.117 -0.007 0.000 1.088 159 I CA 1.358 62.655 61.300 -0.005 0.000 1.357 159 I CB -0.827 37.159 38.000 -0.024 0.000 1.051 159 I HN 0.207 nan 8.210 nan 0.000 0.409 160 M N -0.100 119.482 119.600 -0.031 0.000 2.080 160 M HA -0.260 4.219 4.480 -0.001 0.000 0.260 160 M C 2.258 178.541 176.300 -0.030 0.000 1.068 160 M CA 1.674 56.956 55.300 -0.031 0.000 1.109 160 M CB -1.450 31.126 32.600 -0.041 0.000 1.342 160 M HN 0.363 nan 8.290 nan 0.000 0.405 161 Q N 0.148 119.939 119.800 -0.016 0.000 2.050 161 Q HA -0.167 4.172 4.340 -0.001 0.000 0.202 161 Q C 2.067 178.130 176.000 0.104 0.000 0.980 161 Q CA 1.664 57.481 55.803 0.023 0.000 0.840 161 Q CB -0.007 28.763 28.738 0.053 0.000 0.898 161 Q HN 0.491 nan 8.270 nan 0.000 0.424 162 M N -0.169 119.485 119.600 0.090 0.000 2.086 162 M HA -0.146 4.333 4.480 -0.001 0.000 0.261 162 M C 2.356 178.709 176.300 0.088 0.000 1.067 162 M CA 1.423 56.791 55.300 0.115 0.000 1.116 162 M CB -0.334 32.315 32.600 0.082 0.000 1.348 162 M HN 0.347 nan 8.290 nan 0.000 0.407 163 A N 0.419 123.261 122.820 0.037 0.000 1.851 163 A HA -0.189 4.131 4.320 -0.001 0.000 0.216 163 A C 2.047 179.618 177.584 -0.021 0.000 1.195 163 A CA 1.731 53.770 52.037 0.003 0.000 0.622 163 A CB -0.698 18.293 19.000 -0.015 0.000 0.831 163 A HN 0.396 nan 8.150 nan 0.000 0.444 164 E N -0.113 120.050 120.200 -0.062 0.000 2.049 164 E HA -0.213 4.136 4.350 -0.001 0.000 0.198 164 E C 1.856 178.376 176.600 -0.135 0.000 1.007 164 E CA 1.501 57.822 56.400 -0.131 0.000 0.809 164 E CB -0.727 28.842 29.700 -0.219 0.000 0.749 164 E HN 0.740 nan 8.360 nan 0.000 0.450 165 H N -0.291 118.777 119.070 -0.004 0.000 2.518 165 H HA 0.010 4.565 4.556 -0.001 0.000 0.289 165 H C 1.479 176.813 175.328 0.010 0.000 1.051 165 H CA 1.180 57.231 56.048 0.005 0.000 1.280 165 H CB 0.046 29.816 29.762 0.013 0.000 1.380 165 H HN 0.127 nan 8.280 nan 0.000 0.566 166 A N -0.381 122.495 122.820 0.094 0.000 2.308 166 A HA 0.370 4.689 4.320 -0.001 0.000 0.217 166 A C 1.879 179.451 177.584 -0.020 0.000 1.216 166 A CA 0.716 52.780 52.037 0.045 0.000 0.864 166 A CB 0.017 19.033 19.000 0.026 0.000 0.902 166 A HN 0.420 nan 8.150 nan 0.000 0.499 167 G N -0.028 108.759 108.800 -0.023 0.000 2.136 167 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.242 167 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.242 167 G C 0.123 174.986 174.900 -0.062 0.000 0.989 167 G CA 0.373 45.447 45.100 -0.043 0.000 0.682 167 G HN 1.166 nan 8.290 nan 0.000 0.522 168 I N -2.393 118.137 120.570 -0.066 0.000 2.562 168 I HA 0.644 4.813 4.170 -0.001 0.000 0.301 168 I C -0.310 175.772 176.117 -0.059 0.000 1.003 168 I CA -1.275 59.983 61.300 -0.071 0.000 1.127 168 I CB 1.652 39.599 38.000 -0.087 0.000 1.304 168 I HN -0.108 nan 8.210 nan 0.000 0.446 169 D N 4.132 124.498 120.400 -0.057 0.000 2.412 169 D HA 0.167 4.806 4.640 -0.001 0.000 0.257 169 D C 1.415 177.687 176.300 -0.046 0.000 1.217 169 D CA 0.936 54.906 54.000 -0.051 0.000 0.897 169 D CB 1.497 42.268 40.800 -0.048 0.000 1.132 169 D HN 0.780 nan 8.370 nan 0.000 0.493 170 G N 2.945 111.718 108.800 -0.045 0.000 2.446 170 G HA2 -0.360 3.599 3.960 -0.001 0.000 0.217 170 G HA3 -0.360 3.599 3.960 -0.001 0.000 0.217 170 G C 1.380 176.260 174.900 -0.032 0.000 1.168 170 G CA 0.721 45.799 45.100 -0.036 0.000 0.771 170 G HN 0.505 nan 8.290 nan 0.000 0.551 171 Q N 0.318 120.097 119.800 -0.036 0.000 2.226 171 Q HA -0.049 4.290 4.340 -0.001 0.000 0.204 171 Q C 2.512 178.484 176.000 -0.046 0.000 0.975 171 Q CA 1.962 57.743 55.803 -0.037 0.000 0.866 171 Q CB -0.707 28.009 28.738 -0.037 0.000 0.915 171 Q HN 0.417 nan 8.270 nan 0.000 0.440 172 T N -0.745 113.781 114.554 -0.048 0.000 2.867 172 T HA -0.063 4.286 4.350 -0.001 0.000 0.268 172 T C 1.686 176.351 174.700 -0.059 0.000 1.057 172 T CA 1.190 63.256 62.100 -0.056 0.000 1.136 172 T CB -0.152 68.683 68.868 -0.055 0.000 0.874 172 T HN 0.102 nan 8.240 nan 0.000 0.466 173 V N 1.295 121.184 119.914 -0.043 0.000 2.358 173 V HA -0.073 4.046 4.120 -0.001 0.000 0.246 173 V C 2.424 178.495 176.094 -0.038 0.000 1.047 173 V CA 1.057 63.339 62.300 -0.030 0.000 1.035 173 V CB -0.601 31.222 31.823 -0.001 0.000 0.658 173 V HN 0.302 nan 8.190 nan 0.000 0.452 174 L N 0.300 121.505 121.223 -0.030 0.000 2.012 174 L HA -0.181 4.158 4.340 -0.001 0.000 0.210 174 L C 2.169 178.967 176.870 -0.121 0.000 1.073 174 L CA 1.912 56.730 54.840 -0.037 0.000 0.748 174 L CB -1.282 40.767 42.059 -0.016 0.000 0.891 174 L HN 0.340 nan 8.230 nan 0.000 0.431 175 D N -0.634 119.694 120.400 -0.120 0.000 2.263 175 D HA -0.140 4.499 4.640 -0.001 0.000 0.208 175 D C 1.117 177.266 176.300 -0.252 0.000 0.971 175 D CA 1.002 54.904 54.000 -0.164 0.000 0.867 175 D CB -0.208 40.524 40.800 -0.113 0.000 0.929 175 D HN 0.428 nan 8.370 nan 0.000 0.492 176 N N -1.136 117.431 118.700 -0.221 0.000 2.275 176 N HA 0.105 4.844 4.740 -0.001 0.000 0.236 176 N C -0.991 174.354 175.510 -0.274 0.000 1.154 176 N CA 0.018 52.917 53.050 -0.252 0.000 0.866 176 N CB 1.156 39.565 38.487 -0.130 0.000 1.093 176 N HN -0.181 nan 8.380 nan 0.000 0.515 177 T N 0.307 114.656 114.554 -0.342 0.000 2.840 177 T HA 0.382 4.731 4.350 -0.001 0.000 0.287 177 T C -0.846 173.614 174.700 -0.399 0.000 0.991 177 T CA -0.455 61.499 62.100 -0.244 0.000 0.964 177 T CB 0.810 69.625 68.868 -0.088 0.000 0.954 177 T HN -0.058 nan 8.240 nan 0.000 0.438 178 F N 2.181 122.055 119.950 -0.127 0.000 2.410 178 F HA 0.568 5.094 4.527 -0.001 0.000 0.349 178 F C 0.237 175.881 175.800 -0.261 0.000 1.117 178 F CA -0.850 57.045 58.000 -0.176 0.000 1.104 178 F CB 1.186 40.102 39.000 -0.141 0.000 1.122 178 F HN 0.175 nan 8.300 nan 0.000 0.483 179 V N 2.949 122.736 119.914 -0.212 0.000 2.459 179 V HA 0.794 4.914 4.120 -0.001 0.000 0.295 179 V C -0.342 175.551 176.094 -0.335 0.000 1.029 179 V CA -0.900 61.163 62.300 -0.395 0.000 0.874 179 V CB 1.565 32.905 31.823 -0.805 0.000 0.985 179 V HN 0.848 nan 8.190 nan 0.000 0.438 180 A N 4.108 126.689 122.820 -0.398 0.000 2.340 180 A HA 0.774 5.094 4.320 -0.001 0.000 0.297 180 A C -0.435 176.884 177.584 -0.442 0.000 1.195 180 A CA -0.766 50.847 52.037 -0.707 0.000 0.769 180 A CB 0.924 19.060 19.000 -1.439 0.000 1.163 180 A HN 0.736 nan 8.150 nan 0.000 0.472 181 R N 2.319 122.678 120.500 -0.235 0.000 2.248 181 R HA 0.583 4.922 4.340 -0.001 0.000 0.328 181 R C -0.198 176.140 176.300 0.063 0.000 1.067 181 R CA 0.389 56.418 56.100 -0.120 0.000 0.924 181 R CB 0.330 30.551 30.300 -0.132 0.000 1.013 181 R HN 0.836 nan 8.270 nan 0.000 0.454 182 A N 4.836 127.684 122.820 0.047 0.000 2.288 182 A HA 0.373 4.692 4.320 -0.001 0.000 0.320 182 A C -0.778 176.764 177.584 -0.071 0.000 1.217 182 A CA -0.615 51.531 52.037 0.181 0.000 0.840 182 A CB 0.456 19.610 19.000 0.257 0.000 1.179 182 A HN 0.909 nan 8.150 nan 0.000 0.504 183 Y N 1.761 122.100 120.300 0.065 0.000 2.457 183 Y HA 0.128 4.677 4.550 -0.001 0.000 0.263 183 Y C 1.092 176.975 175.900 -0.029 0.000 1.164 183 Y CA 0.495 58.609 58.100 0.023 0.000 1.274 183 Y CB 0.273 38.744 38.460 0.019 0.000 1.097 183 Y HN 0.853 nan 8.280 nan 0.000 0.523 184 N N -2.323 116.411 118.700 0.057 0.000 3.020 184 N HA 0.071 4.810 4.740 -0.001 0.000 0.248 184 N C 0.320 175.723 175.510 -0.178 0.000 1.480 184 N CA 0.140 53.151 53.050 -0.065 0.000 0.874 184 N CB 1.082 39.532 38.487 -0.062 0.000 1.433 184 N HN -0.077 nan 8.380 nan 0.000 0.530 185 S N -0.588 114.914 115.700 -0.330 0.000 2.402 185 S HA -0.145 4.324 4.470 -0.001 0.000 0.229 185 S C 0.814 175.213 174.600 -0.335 0.000 1.021 185 S CA 1.237 59.096 58.200 -0.569 0.000 0.974 185 S CB -0.409 62.150 63.200 -1.068 0.000 0.800 185 S HN 0.523 nan 8.310 nan 0.000 0.484 186 D N 1.804 122.081 120.400 -0.205 0.000 2.097 186 D HA -0.047 4.592 4.640 -0.001 0.000 0.195 186 D C 2.051 178.238 176.300 -0.188 0.000 0.989 186 D CA 1.446 55.358 54.000 -0.145 0.000 0.827 186 D CB -0.301 40.438 40.800 -0.103 0.000 0.966 186 D HN 0.465 nan 8.370 nan 0.000 0.456 187 M N 0.451 119.926 119.600 -0.208 0.000 2.132 187 M HA -0.162 4.317 4.480 -0.001 0.000 0.263 187 M C 2.413 178.534 176.300 -0.299 0.000 1.065 187 M CA 1.109 56.194 55.300 -0.359 0.000 1.122 187 M CB -0.315 32.145 32.600 -0.233 0.000 1.365 187 M HN -0.028 nan 8.290 nan 0.000 0.411 188 Q N 0.909 120.645 119.800 -0.108 0.000 2.077 188 Q HA -0.222 4.117 4.340 -0.001 0.000 0.206 188 Q C 1.970 177.949 176.000 -0.035 0.000 0.989 188 Q CA 1.901 57.708 55.803 0.007 0.000 0.853 188 Q CB -0.079 28.596 28.738 -0.105 0.000 0.907 188 Q HN 0.513 nan 8.270 nan 0.000 0.418 189 M N -0.239 119.246 119.600 -0.190 0.000 2.132 189 M HA -0.141 4.338 4.480 -0.001 0.000 0.263 189 M C 2.178 178.484 176.300 0.011 0.000 1.065 189 M CA 0.790 56.017 55.300 -0.121 0.000 1.122 189 M CB -0.183 32.351 32.600 -0.110 0.000 1.365 189 M HN 0.297 nan 8.290 nan 0.000 0.411 190 L N 0.149 121.323 121.223 -0.082 0.000 1.994 190 L HA -0.124 4.215 4.340 -0.001 0.000 0.208 190 L C 2.059 178.928 176.870 -0.001 0.000 1.071 190 L CA 1.938 56.725 54.840 -0.089 0.000 0.745 190 L CB -0.818 41.111 42.059 -0.217 0.000 0.892 190 L HN 0.170 nan 8.230 nan 0.000 0.431 191 F N -0.388 119.569 119.950 0.012 0.000 2.087 191 F HA -0.373 4.153 4.527 -0.001 0.000 0.299 191 F C 2.486 178.299 175.800 0.021 0.000 1.100 191 F CA 1.071 59.076 58.000 0.009 0.000 1.226 191 F CB -0.605 38.403 39.000 0.013 0.000 0.983 191 F HN 0.270 nan 8.300 nan 0.000 0.479 192 A N 0.044 123.028 122.820 0.273 0.000 1.933 192 A HA -0.220 4.099 4.320 -0.001 0.000 0.218 192 A C 1.943 179.611 177.584 0.141 0.000 1.175 192 A CA 1.894 54.054 52.037 0.205 0.000 0.628 192 A CB -0.733 18.443 19.000 0.292 0.000 0.814 192 A HN 0.489 nan 8.150 nan 0.000 0.444 193 E N -0.172 120.106 120.200 0.129 0.000 2.150 193 E HA -0.129 4.220 4.350 -0.001 0.000 0.193 193 E C 1.581 178.214 176.600 0.055 0.000 0.985 193 E CA 1.018 57.471 56.400 0.088 0.000 0.814 193 E CB -0.131 29.611 29.700 0.069 0.000 0.752 193 E HN 0.556 nan 8.360 nan 0.000 0.466 194 K N 0.550 120.987 120.400 0.061 0.000 2.525 194 K HA 0.055 4.375 4.320 -0.001 0.000 0.192 194 K C 1.779 178.359 176.600 -0.032 0.000 1.029 194 K CA 0.171 56.474 56.287 0.026 0.000 1.029 194 K CB 0.151 32.693 32.500 0.070 0.000 0.814 194 K HN 0.160 nan 8.250 nan 0.000 0.503 195 I N 1.045 121.597 120.570 -0.030 0.000 2.286 195 I HA -0.255 3.914 4.170 -0.001 0.000 0.248 195 I C 2.366 178.356 176.117 -0.211 0.000 1.115 195 I CA 1.203 62.433 61.300 -0.117 0.000 1.392 195 I CB -0.156 37.804 38.000 -0.066 0.000 1.065 195 I HN 0.277 nan 8.210 nan 0.000 0.418 196 E N 1.030 121.140 120.200 -0.151 0.000 2.209 196 E HA -0.262 4.087 4.350 -0.001 0.000 0.196 196 E C 1.431 177.908 176.600 -0.205 0.000 0.993 196 E CA 1.379 57.653 56.400 -0.211 0.000 0.819 196 E CB 0.130 29.840 29.700 0.016 0.000 0.745 196 E HN 0.458 nan 8.360 nan 0.000 0.477 197 D N 0.182 120.493 120.400 -0.149 0.000 2.149 197 D HA -0.110 4.529 4.640 -0.001 0.000 0.201 197 D C 2.073 178.262 176.300 -0.186 0.000 0.972 197 D CA 0.578 54.498 54.000 -0.134 0.000 0.835 197 D CB -0.175 40.569 40.800 -0.093 0.000 0.966 197 D HN 0.269 nan 8.370 nan 0.000 0.476 198 L N 0.603 121.672 121.223 -0.257 0.000 2.083 198 L HA -0.122 4.217 4.340 -0.001 0.000 0.209 198 L C 2.468 179.175 176.870 -0.272 0.000 1.083 198 L CA 0.756 55.391 54.840 -0.340 0.000 0.752 198 L CB -0.281 41.464 42.059 -0.524 0.000 0.899 198 L HN 0.016 nan 8.230 nan 0.000 0.433 199 I N -0.659 119.729 120.570 -0.303 0.000 2.286 199 I HA -0.282 3.887 4.170 -0.001 0.000 0.245 199 I C 2.615 178.617 176.117 -0.191 0.000 1.104 199 I CA 1.120 62.242 61.300 -0.297 0.000 1.397 199 I CB -0.278 37.387 38.000 -0.558 0.000 1.072 199 I HN 0.367 nan 8.210 nan 0.000 0.417 200 Q N 1.311 121.011 119.800 -0.167 0.000 2.364 200 Q HA -0.185 4.154 4.340 -0.001 0.000 0.207 200 Q C 1.258 177.213 176.000 -0.076 0.000 0.970 200 Q CA 1.176 56.923 55.803 -0.094 0.000 0.888 200 Q CB 0.150 28.845 28.738 -0.071 0.000 0.951 200 Q HN 0.540 nan 8.270 nan 0.000 0.469 201 E N -1.277 118.866 120.200 -0.095 0.000 2.437 201 E HA 0.109 4.458 4.350 -0.001 0.000 0.189 201 E C 0.510 177.078 176.600 -0.052 0.000 1.054 201 E CA 0.292 56.651 56.400 -0.069 0.000 0.874 201 E CB 0.525 30.177 29.700 -0.081 0.000 1.011 201 E HN 0.558 nan 8.360 nan 0.000 0.474 202 G N 1.793 110.558 108.800 -0.059 0.000 2.157 202 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.239 202 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.239 202 G C -0.135 174.747 174.900 -0.031 0.000 0.982 202 G CA -0.481 44.595 45.100 -0.041 0.000 0.650 202 G HN 0.194 nan 8.290 nan 0.000 0.527 203 N N 0.881 119.553 118.700 -0.046 0.000 2.419 203 N HA 0.243 4.983 4.740 -0.001 0.000 0.264 203 N C -0.306 175.182 175.510 -0.037 0.000 1.031 203 N CA -0.402 52.647 53.050 -0.001 0.000 0.951 203 N CB 1.090 39.589 38.487 0.020 0.000 1.101 203 N HN 0.231 nan 8.380 nan 0.000 0.488 204 N N 3.580 122.271 118.700 -0.014 0.000 2.895 204 N HA 0.048 4.787 4.740 -0.001 0.000 0.277 204 N C -0.495 175.010 175.510 -0.008 0.000 1.185 204 N CA -0.308 52.723 53.050 -0.033 0.000 1.106 204 N CB -0.198 38.260 38.487 -0.048 0.000 1.422 204 N HN 0.389 nan 8.380 nan 0.000 0.521 205 I N 2.401 122.958 120.570 -0.023 0.000 2.578 205 I HA -0.004 4.166 4.170 -0.001 0.000 0.286 205 I C 1.241 177.401 176.117 0.073 0.000 1.126 205 I CA 0.369 61.679 61.300 0.017 0.000 1.380 205 I CB 0.527 38.493 38.000 -0.056 0.000 1.408 205 I HN 0.332 nan 8.210 nan 0.000 0.532 206 K N 4.853 125.327 120.400 0.124 0.000 2.402 206 K HA 0.289 4.608 4.320 -0.001 0.000 0.203 206 K C -0.343 176.462 176.600 0.341 0.000 1.077 206 K CA -0.122 56.326 56.287 0.268 0.000 1.051 206 K CB 0.891 33.486 32.500 0.157 0.000 0.907 206 K HN 0.428 nan 8.250 nan 0.000 0.554 207 L N 0.512 121.852 121.223 0.196 0.000 2.470 207 L HA 0.401 4.741 4.340 -0.001 0.000 0.268 207 L C -1.600 175.317 176.870 0.078 0.000 0.964 207 L CA -0.709 54.217 54.840 0.143 0.000 0.839 207 L CB 2.148 44.293 42.059 0.145 0.000 1.276 207 L HN -0.280 nan 8.230 nan 0.000 0.403 208 V N 5.463 125.400 119.914 0.039 0.000 2.487 208 V HA 0.657 4.776 4.120 -0.001 0.000 0.298 208 V C -0.576 175.487 176.094 -0.052 0.000 1.028 208 V CA -0.669 61.633 62.300 0.004 0.000 0.860 208 V CB 1.953 33.785 31.823 0.015 0.000 0.991 208 V HN 0.533 nan 8.190 nan 0.000 0.427 209 V N 5.825 125.660 119.914 -0.131 0.000 2.555 209 V HA 0.551 4.670 4.120 -0.001 0.000 0.302 209 V C -0.618 175.317 176.094 -0.264 0.000 1.038 209 V CA -0.506 61.632 62.300 -0.270 0.000 0.887 209 V CB 2.050 33.519 31.823 -0.590 0.000 0.991 209 V HN 0.625 nan 8.190 nan 0.000 0.434 210 I N 3.872 124.339 120.570 -0.170 0.000 2.420 210 I HA 0.437 4.606 4.170 -0.001 0.000 0.282 210 I C -0.791 175.287 176.117 -0.065 0.000 1.019 210 I CA -0.376 60.886 61.300 -0.063 0.000 1.130 210 I CB 1.333 39.362 38.000 0.049 0.000 1.262 210 I HN 0.593 nan 8.210 nan 0.000 0.454 211 D N 4.866 125.221 120.400 -0.075 0.000 2.440 211 D HA 0.405 5.044 4.640 -0.001 0.000 0.252 211 D C -0.248 176.101 176.300 0.082 0.000 1.180 211 D CA -0.036 53.967 54.000 0.005 0.000 0.894 211 D CB 1.282 42.078 40.800 -0.006 0.000 1.111 211 D HN 0.519 nan 8.370 nan 0.000 0.544 212 S N 2.215 117.962 115.700 0.079 0.000 2.704 212 S HA 0.370 4.839 4.470 -0.001 0.000 0.305 212 S C 0.925 175.596 174.600 0.119 0.000 1.107 212 S CA -0.836 57.412 58.200 0.080 0.000 0.993 212 S CB 1.564 64.810 63.200 0.077 0.000 1.110 212 S HN 0.300 nan 8.310 nan 0.000 0.534 213 L N 1.015 122.307 121.223 0.116 0.000 2.109 213 L HA 0.081 4.420 4.340 -0.001 0.000 0.207 213 L C 2.252 179.279 176.870 0.262 0.000 1.086 213 L CA 2.462 57.400 54.840 0.164 0.000 0.760 213 L CB -0.811 41.254 42.059 0.010 0.000 0.910 213 L HN 1.050 nan 8.230 nan 0.000 0.437 214 T N -5.740 108.933 114.554 0.197 0.000 3.001 214 T HA 0.138 4.487 4.350 -0.001 0.000 0.251 214 T C 1.825 176.698 174.700 0.289 0.000 1.040 214 T CA 0.526 62.797 62.100 0.285 0.000 0.985 214 T CB -0.086 68.894 68.868 0.186 0.000 1.011 214 T HN 0.171 nan 8.240 nan 0.000 0.509 215 S N 2.699 118.514 115.700 0.192 0.000 2.359 215 S HA -0.202 4.268 4.470 -0.001 0.000 0.222 215 S C 2.514 177.184 174.600 0.117 0.000 1.038 215 S CA 2.350 60.635 58.200 0.142 0.000 1.051 215 S CB -1.021 62.238 63.200 0.099 0.000 0.944 215 S HN 0.912 nan 8.310 nan 0.000 0.433 216 T N 0.754 115.338 114.554 0.050 0.000 2.622 216 T HA -0.141 4.208 4.350 -0.001 0.000 0.266 216 T C 1.546 176.216 174.700 -0.050 0.000 1.047 216 T CA 1.592 63.646 62.100 -0.077 0.000 1.159 216 T CB -1.153 67.561 68.868 -0.255 0.000 0.863 216 T HN 0.321 nan 8.240 nan 0.000 0.422 217 F N 2.063 122.096 119.950 0.137 0.000 2.154 217 F HA -0.024 4.502 4.527 -0.001 0.000 0.301 217 F C 2.993 178.946 175.800 0.256 0.000 1.087 217 F CA 1.469 59.625 58.000 0.260 0.000 1.274 217 F CB -0.438 38.691 39.000 0.215 0.000 1.009 217 F HN 0.055 nan 8.300 nan 0.000 0.485 218 R N -0.219 120.485 120.500 0.340 0.000 2.115 218 R HA -0.127 4.213 4.340 -0.001 0.000 0.226 218 R C 2.028 178.416 176.300 0.147 0.000 1.100 218 R CA 1.229 57.472 56.100 0.238 0.000 0.980 218 R CB -0.543 29.875 30.300 0.198 0.000 0.875 218 R HN 0.405 nan 8.270 nan 0.000 0.445 219 N N 0.816 119.572 118.700 0.093 0.000 2.376 219 N HA -0.123 4.616 4.740 -0.001 0.000 0.177 219 N C 1.014 176.498 175.510 -0.043 0.000 1.024 219 N CA 0.740 53.809 53.050 0.032 0.000 0.893 219 N CB 0.332 38.832 38.487 0.022 0.000 0.980 219 N HN 0.298 nan 8.380 nan 0.000 0.439 220 E N -0.909 119.220 120.200 -0.118 0.000 2.250 220 E HA -0.051 4.298 4.350 -0.001 0.000 0.192 220 E C -0.159 176.098 176.600 -0.571 0.000 0.986 220 E CA 0.616 56.782 56.400 -0.391 0.000 0.849 220 E CB 0.295 29.638 29.700 -0.595 0.000 0.797 220 E HN 0.401 nan 8.360 nan 0.000 0.482 221 Y N 0.418 120.769 120.300 0.085 0.000 2.617 221 Y HA 0.112 4.662 4.550 -0.001 0.000 0.328 221 Y C 1.475 177.425 175.900 0.083 0.000 0.946 221 Y CA -0.366 57.788 58.100 0.089 0.000 1.241 221 Y CB -0.064 38.469 38.460 0.123 0.000 1.226 221 Y HN 0.031 nan 8.280 nan 0.000 0.582 222 T N -2.797 111.833 114.554 0.127 0.000 2.652 222 T HA -0.136 4.214 4.350 -0.001 0.000 0.267 222 T C 1.617 176.382 174.700 0.108 0.000 1.039 222 T CA 0.893 63.057 62.100 0.108 0.000 1.153 222 T CB -0.737 68.169 68.868 0.064 0.000 0.863 222 T HN 0.529 nan 8.240 nan 0.000 0.428 223 G N 2.013 110.871 108.800 0.097 0.000 2.151 223 G HA2 0.079 4.038 3.960 -0.001 0.000 0.269 223 G HA3 0.079 4.038 3.960 -0.001 0.000 0.269 223 G C 0.528 175.487 174.900 0.098 0.000 1.069 223 G CA -0.542 44.610 45.100 0.087 0.000 1.080 223 G HN 0.567 nan 8.290 nan 0.000 0.405 224 R N 2.494 123.040 120.500 0.077 0.000 2.386 224 R HA 0.037 4.376 4.340 -0.001 0.000 0.216 224 R C 1.658 177.993 176.300 0.058 0.000 1.119 224 R CA 0.481 56.623 56.100 0.070 0.000 1.158 224 R CB 0.343 30.678 30.300 0.057 0.000 1.057 224 R HN 0.490 nan 8.270 nan 0.000 0.489 225 G N 1.252 110.090 108.800 0.062 0.000 3.651 225 G HA2 -0.002 3.957 3.960 -0.001 0.000 0.279 225 G HA3 -0.002 3.957 3.960 -0.001 0.000 0.279 225 G C 0.677 175.611 174.900 0.058 0.000 1.024 225 G CA -0.352 44.779 45.100 0.051 0.000 0.813 225 G HN 0.289 nan 8.290 nan 0.000 0.518 226 K N -0.292 120.153 120.400 0.074 0.000 2.614 226 K HA 0.206 4.525 4.320 -0.001 0.000 0.190 226 K C 1.236 177.871 176.600 0.058 0.000 1.255 226 K CA -0.501 55.834 56.287 0.080 0.000 1.099 226 K CB -0.345 32.239 32.500 0.140 0.000 1.023 226 K HN 0.036 nan 8.250 nan 0.000 0.576 227 L N 1.595 122.851 121.223 0.056 0.000 2.263 227 L HA -0.125 4.214 4.340 -0.001 0.000 0.216 227 L C 1.949 178.808 176.870 -0.019 0.000 1.111 227 L CA 2.392 57.254 54.840 0.036 0.000 0.773 227 L CB -0.898 41.186 42.059 0.042 0.000 0.906 227 L HN 0.417 nan 8.230 nan 0.000 0.439 228 A N -0.075 122.733 122.820 -0.020 0.000 1.855 228 A HA -0.250 4.069 4.320 -0.001 0.000 0.215 228 A C 2.236 179.770 177.584 -0.084 0.000 1.191 228 A CA 1.498 53.511 52.037 -0.039 0.000 0.613 228 A CB -0.658 18.331 19.000 -0.020 0.000 0.829 228 A HN 0.585 nan 8.150 nan 0.000 0.442 229 E N -0.320 119.820 120.200 -0.101 0.000 2.097 229 E HA -0.276 4.074 4.350 -0.001 0.000 0.196 229 E C 2.304 178.688 176.600 -0.361 0.000 1.000 229 E CA 1.467 57.761 56.400 -0.176 0.000 0.804 229 E CB -0.169 29.449 29.700 -0.138 0.000 0.740 229 E HN 0.585 nan 8.360 nan 0.000 0.454 230 R N 0.059 120.280 120.500 -0.465 0.000 2.082 230 R HA -0.191 4.149 4.340 -0.001 0.000 0.234 230 R C 2.445 178.588 176.300 -0.262 0.000 1.136 230 R CA 1.846 57.639 56.100 -0.511 0.000 0.935 230 R CB -0.161 30.026 30.300 -0.187 0.000 0.842 230 R HN 0.183 nan 8.270 nan 0.000 0.430 231 Q N 0.530 120.233 119.800 -0.161 0.000 2.152 231 Q HA -0.237 4.102 4.340 -0.001 0.000 0.206 231 Q C 2.101 178.026 176.000 -0.125 0.000 0.985 231 Q CA 1.819 57.549 55.803 -0.122 0.000 0.863 231 Q CB -0.199 28.498 28.738 -0.069 0.000 0.904 231 Q HN 0.605 nan 8.270 nan 0.000 0.422 232 Q N 0.261 119.990 119.800 -0.118 0.000 2.046 232 Q HA -0.130 4.210 4.340 -0.001 0.000 0.200 232 Q C 2.150 178.108 176.000 -0.070 0.000 0.975 232 Q CA 1.083 56.838 55.803 -0.080 0.000 0.836 232 Q CB -0.114 28.584 28.738 -0.066 0.000 0.896 232 Q HN 0.250 nan 8.270 nan 0.000 0.428 233 K N 0.525 120.873 120.400 -0.086 0.000 2.026 233 K HA -0.180 4.139 4.320 -0.001 0.000 0.208 233 K C 2.078 178.652 176.600 -0.043 0.000 1.048 233 K CA 0.897 57.197 56.287 0.021 0.000 0.929 233 K CB -0.141 32.452 32.500 0.154 0.000 0.713 233 K HN 0.053 nan 8.250 nan 0.000 0.439 234 L N 0.794 121.803 121.223 -0.357 0.000 2.079 234 L HA -0.073 4.266 4.340 -0.001 0.000 0.210 234 L C 2.042 178.804 176.870 -0.180 0.000 1.081 234 L CA 2.212 56.709 54.840 -0.571 0.000 0.752 234 L CB -1.067 40.566 42.059 -0.711 0.000 0.896 234 L HN 0.296 nan 8.230 nan 0.000 0.433 235 G N -0.966 107.767 108.800 -0.113 0.000 2.418 235 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.217 235 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.217 235 G C 1.825 176.718 174.900 -0.011 0.000 1.158 235 G CA 0.761 45.830 45.100 -0.051 0.000 0.771 235 G HN 0.428 nan 8.290 nan 0.000 0.545 236 R N -0.479 120.032 120.500 0.018 0.000 2.081 236 R HA -0.096 4.243 4.340 -0.001 0.000 0.235 236 R C 2.209 178.574 176.300 0.110 0.000 1.131 236 R CA 1.573 57.706 56.100 0.055 0.000 0.960 236 R CB -0.628 29.711 30.300 0.066 0.000 0.856 236 R HN 0.628 nan 8.270 nan 0.000 0.436 237 H N -0.421 118.661 119.070 0.020 0.000 2.293 237 H HA -0.136 4.420 4.556 -0.001 0.000 0.300 237 H C 1.860 177.200 175.328 0.020 0.000 1.082 237 H CA 1.732 57.814 56.048 0.056 0.000 1.308 237 H CB 0.167 29.998 29.762 0.115 0.000 1.375 237 H HN 0.175 nan 8.280 nan 0.000 0.495 238 M N 0.587 120.137 119.600 -0.084 0.000 2.108 238 M HA -0.128 4.351 4.480 -0.001 0.000 0.261 238 M C 2.743 178.989 176.300 -0.089 0.000 1.066 238 M CA 1.265 56.474 55.300 -0.151 0.000 1.107 238 M CB -1.226 31.317 32.600 -0.096 0.000 1.356 238 M HN 0.412 nan 8.290 nan 0.000 0.406 239 A N -0.336 122.461 122.820 -0.039 0.000 1.902 239 A HA -0.137 4.182 4.320 -0.001 0.000 0.217 239 A C 2.318 179.892 177.584 -0.016 0.000 1.181 239 A CA 2.227 54.250 52.037 -0.023 0.000 0.623 239 A CB -1.097 17.900 19.000 -0.006 0.000 0.818 239 A HN 0.482 nan 8.150 nan 0.000 0.443 240 T N 0.468 115.025 114.554 0.005 0.000 2.788 240 T HA -0.066 4.283 4.350 -0.001 0.000 0.268 240 T C 1.778 176.480 174.700 0.002 0.000 1.044 240 T CA 1.423 63.540 62.100 0.028 0.000 1.139 240 T CB -0.349 68.573 68.868 0.090 0.000 0.867 240 T HN 0.378 nan 8.240 nan 0.000 0.454 241 L N 0.657 121.842 121.223 -0.063 0.000 2.056 241 L HA -0.072 4.268 4.340 -0.001 0.000 0.207 241 L C 2.387 179.233 176.870 -0.039 0.000 1.078 241 L CA 1.307 56.102 54.840 -0.074 0.000 0.749 241 L CB -0.602 41.350 42.059 -0.179 0.000 0.901 241 L HN 0.271 nan 8.230 nan 0.000 0.433 242 N N -0.071 118.601 118.700 -0.048 0.000 2.142 242 N HA -0.212 4.527 4.740 -0.001 0.000 0.186 242 N C 1.812 177.302 175.510 -0.034 0.000 1.023 242 N CA 1.044 54.071 53.050 -0.038 0.000 0.852 242 N CB -0.011 38.450 38.487 -0.043 0.000 0.998 242 N HN 0.200 nan 8.380 nan 0.000 0.424 243 K N 0.529 120.908 120.400 -0.035 0.000 2.097 243 K HA -0.090 4.229 4.320 -0.001 0.000 0.205 243 K C 1.871 178.427 176.600 -0.073 0.000 1.050 243 K CA 0.711 56.964 56.287 -0.056 0.000 0.938 243 K CB -0.081 32.392 32.500 -0.045 0.000 0.718 243 K HN 0.065 nan 8.250 nan 0.000 0.442 244 L N 0.908 122.135 121.223 0.006 0.000 2.046 244 L HA -0.068 4.272 4.340 -0.001 0.000 0.208 244 L C 2.177 179.122 176.870 0.125 0.000 1.077 244 L CA 2.028 56.946 54.840 0.129 0.000 0.747 244 L CB -0.694 41.474 42.059 0.180 0.000 0.896 244 L HN 0.216 nan 8.230 nan 0.000 0.432 245 A N -0.747 122.106 122.820 0.054 0.000 1.902 245 A HA -0.215 4.104 4.320 -0.001 0.000 0.217 245 A C 1.965 179.554 177.584 0.008 0.000 1.181 245 A CA 1.989 54.049 52.037 0.038 0.000 0.623 245 A CB -0.793 18.205 19.000 -0.003 0.000 0.818 245 A HN 0.537 nan 8.150 nan 0.000 0.443 246 D N -0.259 120.116 120.400 -0.042 0.000 2.085 246 D HA -0.063 4.576 4.640 -0.001 0.000 0.199 246 D C 1.776 178.002 176.300 -0.124 0.000 0.981 246 D CA 0.946 54.905 54.000 -0.068 0.000 0.834 246 D CB -0.482 40.271 40.800 -0.077 0.000 0.992 246 D HN 0.247 nan 8.370 nan 0.000 0.457 247 L N -0.446 120.613 121.223 -0.272 0.000 2.131 247 L HA -0.069 4.270 4.340 -0.001 0.000 0.210 247 L C 1.492 178.037 176.870 -0.541 0.000 1.092 247 L CA 1.315 55.857 54.840 -0.496 0.000 0.759 247 L CB -0.510 41.069 42.059 -0.801 0.000 0.903 247 L HN 0.031 nan 8.230 nan 0.000 0.435 248 F N -1.761 118.205 119.950 0.026 0.000 2.668 248 F HA 0.262 4.788 4.527 -0.001 0.000 0.301 248 F C 0.917 176.769 175.800 0.086 0.000 1.106 248 F CA -0.693 57.332 58.000 0.041 0.000 1.289 248 F CB -0.243 38.775 39.000 0.030 0.000 1.006 248 F HN -0.027 nan 8.300 nan 0.000 0.535 249 N N 1.609 120.419 118.700 0.183 0.000 2.678 249 N HA -0.257 4.482 4.740 -0.001 0.000 0.268 249 N C -0.883 174.828 175.510 0.335 0.000 1.010 249 N CA 0.333 53.513 53.050 0.217 0.000 0.784 249 N CB -1.257 37.388 38.487 0.263 0.000 0.905 249 N HN 0.393 nan 8.380 nan 0.000 0.552 250 C N 0.694 120.115 119.300 0.202 0.000 2.493 250 C HA 0.698 5.157 4.460 -0.001 0.000 0.326 250 C C 0.340 175.318 174.990 -0.020 0.000 1.200 250 C CA -0.700 58.436 59.018 0.197 0.000 1.739 250 C CB 1.453 29.323 27.740 0.217 0.000 2.300 250 C HN 0.234 nan 8.230 nan 0.000 0.500 251 V N 5.592 125.453 119.914 -0.088 0.000 2.461 251 V HA 0.401 4.521 4.120 -0.001 0.000 0.275 251 V C -0.000 176.059 176.094 -0.059 0.000 1.047 251 V CA 0.011 62.187 62.300 -0.207 0.000 0.955 251 V CB 1.356 32.997 31.823 -0.303 0.000 0.988 251 V HN 0.717 nan 8.190 nan 0.000 0.471 252 V N 7.084 126.964 119.914 -0.055 0.000 2.487 252 V HA 0.525 4.644 4.120 -0.001 0.000 0.298 252 V C -0.270 175.815 176.094 -0.014 0.000 1.028 252 V CA -0.498 61.787 62.300 -0.024 0.000 0.860 252 V CB 1.697 33.508 31.823 -0.020 0.000 0.991 252 V HN 0.615 nan 8.190 nan 0.000 0.427 253 L N 5.820 127.039 121.223 -0.006 0.000 2.362 253 L HA 0.890 5.229 4.340 -0.001 0.000 0.271 253 L C -0.590 176.294 176.870 0.023 0.000 1.002 253 L CA -0.988 53.879 54.840 0.045 0.000 0.818 253 L CB 2.109 44.204 42.059 0.060 0.000 1.298 253 L HN 0.571 nan 8.230 nan 0.000 0.420 254 V N -1.061 118.899 119.914 0.076 0.000 2.925 254 V HA 0.844 4.963 4.120 -0.001 0.000 0.311 254 V C -0.254 175.912 176.094 0.121 0.000 1.104 254 V CA -0.454 61.876 62.300 0.049 0.000 0.954 254 V CB 1.887 33.711 31.823 0.003 0.000 1.022 254 V HN 0.852 nan 8.190 nan 0.000 0.427 255 T N 0.331 114.941 114.554 0.095 0.000 2.940 255 T HA 0.736 5.085 4.350 -0.001 0.000 0.288 255 T C -0.657 174.113 174.700 0.117 0.000 1.033 255 T CA -0.508 61.674 62.100 0.137 0.000 1.033 255 T CB 1.706 70.633 68.868 0.099 0.000 1.079 255 T HN 1.152 nan 8.240 nan 0.000 0.496 256 N N 1.016 119.809 118.700 0.156 0.000 2.519 256 N HA 0.240 4.980 4.740 -0.001 0.000 0.291 256 N C -1.435 174.184 175.510 0.181 0.000 1.107 256 N CA -0.412 52.738 53.050 0.168 0.000 0.904 256 N CB 2.246 40.864 38.487 0.218 0.000 1.500 256 N HN 0.772 nan 8.380 nan 0.000 0.510 257 Q N 2.114 122.000 119.800 0.143 0.000 2.296 257 Q HA 0.512 4.851 4.340 -0.001 0.000 0.262 257 Q C -0.609 175.489 176.000 0.162 0.000 0.981 257 Q CA -0.408 55.471 55.803 0.127 0.000 0.905 257 Q CB 0.726 29.516 28.738 0.086 0.000 1.186 257 Q HN 0.447 nan 8.270 nan 0.000 0.399 258 V N 0.357 120.369 119.914 0.163 0.000 3.074 258 V HA 0.894 5.014 4.120 -0.001 0.000 0.314 258 V C -0.479 175.677 176.094 0.103 0.000 1.117 258 V CA -0.821 61.565 62.300 0.144 0.000 1.014 258 V CB 1.862 33.784 31.823 0.165 0.000 1.057 258 V HN 0.691 nan 8.190 nan 0.000 0.438 280 H N 0.279 119.326 119.070 -0.037 0.000 2.946 280 H HA 0.634 5.189 4.556 -0.001 0.000 0.365 280 H C 0.660 175.939 175.328 -0.081 0.000 1.197 280 H CA -0.134 55.879 56.048 -0.057 0.000 1.131 280 H CB 2.171 31.905 29.762 -0.047 0.000 1.849 280 H HN 0.768 nan 8.280 nan 0.000 0.555 281 A N 0.891 123.744 122.820 0.055 0.000 2.176 281 A HA 0.297 4.616 4.320 -0.001 0.000 0.214 281 A C 0.889 178.452 177.584 -0.036 0.000 1.327 281 A CA 0.439 52.465 52.037 -0.018 0.000 1.015 281 A CB -1.138 17.844 19.000 -0.030 0.000 0.818 281 A HN 0.584 nan 8.150 nan 0.000 0.500 282 A N -0.469 122.337 122.820 -0.023 0.000 2.362 282 A HA 0.442 4.761 4.320 -0.001 0.000 0.276 282 A C 1.431 178.953 177.584 -0.103 0.000 1.153 282 A CA 0.417 52.429 52.037 -0.042 0.000 0.813 282 A CB 0.095 19.082 19.000 -0.022 0.000 1.081 282 A HN 0.631 nan 8.150 nan 0.000 0.507 283 T N 1.659 116.161 114.554 -0.087 0.000 2.962 283 T HA 0.085 4.434 4.350 -0.001 0.000 0.270 283 T C -0.062 174.361 174.700 -0.462 0.000 1.088 283 T CA 1.116 63.081 62.100 -0.225 0.000 1.127 283 T CB -0.529 68.248 68.868 -0.152 0.000 0.883 283 T HN 0.380 nan 8.240 nan 0.000 0.493 284 F N 0.869 120.700 119.950 -0.198 0.000 2.529 284 F HA 0.661 5.187 4.527 -0.001 0.000 0.320 284 F C 0.068 175.645 175.800 -0.371 0.000 1.118 284 F CA -1.169 56.657 58.000 -0.291 0.000 0.915 284 F CB 2.024 40.907 39.000 -0.195 0.000 1.161 284 F HN -0.223 nan 8.300 nan 0.000 0.445 285 R N 2.913 123.142 120.500 -0.451 0.000 2.538 285 R HA 0.617 4.956 4.340 -0.001 0.000 0.292 285 R C -1.808 174.106 176.300 -0.644 0.000 1.008 285 R CA -0.712 55.062 56.100 -0.544 0.000 0.896 285 R CB 2.080 31.901 30.300 -0.798 0.000 1.187 285 R HN 0.454 nan 8.270 nan 0.000 0.440 286 F N 1.687 121.459 119.950 -0.296 0.000 2.538 286 F HA 0.538 5.064 4.527 -0.001 0.000 0.325 286 F C -0.442 175.393 175.800 0.057 0.000 1.066 286 F CA -0.764 57.195 58.000 -0.070 0.000 0.946 286 F CB 1.440 40.325 39.000 -0.192 0.000 1.199 286 F HN 0.270 nan 8.300 nan 0.000 0.473 287 F N 2.055 122.294 119.950 0.481 0.000 2.427 287 F HA 0.583 5.109 4.527 -0.001 0.000 0.348 287 F C -0.547 175.428 175.800 0.293 0.000 1.125 287 F CA -1.327 56.828 58.000 0.259 0.000 0.989 287 F CB 1.524 40.533 39.000 0.015 0.000 1.165 287 F HN -0.035 nan 8.300 nan 0.000 0.442 288 V N 5.082 125.290 119.914 0.489 0.000 2.417 288 V HA 0.658 4.777 4.120 -0.001 0.000 0.291 288 V C -0.310 175.926 176.094 0.236 0.000 1.024 288 V CA -0.919 61.602 62.300 0.370 0.000 0.861 288 V CB 1.698 33.752 31.823 0.385 0.000 0.985 288 V HN 0.740 nan 8.190 nan 0.000 0.436 289 R N 2.756 123.349 120.500 0.155 0.000 2.807 289 R HA 0.685 5.024 4.340 -0.001 0.000 0.276 289 R C -0.774 175.538 176.300 0.021 0.000 0.979 289 R CA -1.030 55.118 56.100 0.079 0.000 0.928 289 R CB 2.180 32.510 30.300 0.050 0.000 1.191 289 R HN 0.529 nan 8.270 nan 0.000 0.471 290 K N 1.071 121.478 120.400 0.011 0.000 2.276 290 K HA 0.282 4.601 4.320 -0.001 0.000 0.283 290 K C -0.172 176.404 176.600 -0.039 0.000 1.044 290 K CA -0.123 56.149 56.287 -0.024 0.000 0.944 290 K CB 1.165 33.667 32.500 0.002 0.000 1.012 290 K HN 0.777 nan 8.250 nan 0.000 0.472 291 G N 2.282 111.037 108.800 -0.074 0.000 2.782 291 G HA2 0.123 4.082 3.960 -0.001 0.000 0.201 291 G HA3 0.123 4.082 3.960 -0.001 0.000 0.201 291 G C -0.804 174.066 174.900 -0.050 0.000 1.374 291 G CA -0.418 44.645 45.100 -0.062 0.000 1.039 291 G HN 0.456 nan 8.290 nan 0.000 0.576 292 K N 1.120 121.493 120.400 -0.044 0.000 2.402 292 K HA 0.292 4.611 4.320 -0.001 0.000 0.285 292 K C 1.394 177.971 176.600 -0.038 0.000 1.054 292 K CA 1.013 57.279 56.287 -0.034 0.000 1.001 292 K CB 0.011 32.494 32.500 -0.027 0.000 0.946 292 K HN 0.934 nan 8.250 nan 0.000 0.473 293 G N 5.657 114.438 108.800 -0.031 0.000 2.752 293 G HA2 -0.438 3.522 3.960 -0.001 0.000 0.349 293 G HA3 -0.438 3.522 3.960 -0.001 0.000 0.349 293 G C 0.997 175.873 174.900 -0.040 0.000 1.181 293 G CA 0.710 45.792 45.100 -0.029 0.000 0.949 293 G HN 0.689 nan 8.290 nan 0.000 0.562 294 D N 1.234 121.609 120.400 -0.042 0.000 2.144 294 D HA 0.006 4.645 4.640 -0.001 0.000 0.200 294 D C 1.417 177.662 176.300 -0.092 0.000 0.978 294 D CA 0.824 54.793 54.000 -0.051 0.000 0.833 294 D CB -0.118 40.659 40.800 -0.038 0.000 0.961 294 D HN 0.286 nan 8.370 nan 0.000 0.470 295 K N 1.433 121.771 120.400 -0.104 0.000 2.494 295 K HA 0.053 4.372 4.320 -0.001 0.000 0.273 295 K C 0.499 176.941 176.600 -0.264 0.000 0.970 295 K CA 0.384 56.569 56.287 -0.170 0.000 0.963 295 K CB 0.653 33.083 32.500 -0.116 0.000 0.913 295 K HN 0.027 nan 8.250 nan 0.000 0.502 296 R N 0.485 120.693 120.500 -0.487 0.000 2.626 296 R HA 0.443 4.782 4.340 -0.001 0.000 0.274 296 R C -1.152 174.784 176.300 -0.606 0.000 1.031 296 R CA -0.907 54.804 56.100 -0.648 0.000 0.898 296 R CB 1.689 31.282 30.300 -1.179 0.000 1.222 296 R HN 0.267 nan 8.270 nan 0.000 0.455 297 V N 1.421 121.197 119.914 -0.229 0.000 2.483 297 V HA 0.636 4.755 4.120 -0.001 0.000 0.297 297 V C -0.283 175.938 176.094 0.212 0.000 1.027 297 V CA -0.992 61.312 62.300 0.006 0.000 0.855 297 V CB 1.727 33.573 31.823 0.037 0.000 0.995 297 V HN 0.852 nan 8.190 nan 0.000 0.424 298 A N 4.247 127.310 122.820 0.405 0.000 2.258 298 A HA 0.790 5.109 4.320 -0.001 0.000 0.316 298 A C -0.336 177.563 177.584 0.524 0.000 1.279 298 A CA -0.642 51.707 52.037 0.520 0.000 0.876 298 A CB 0.909 20.224 19.000 0.525 0.000 1.170 298 A HN 0.741 nan 8.150 nan 0.000 0.520 299 K N 3.428 124.137 120.400 0.516 0.000 2.316 299 K HA 0.358 4.677 4.320 -0.001 0.000 0.267 299 K C -0.850 175.956 176.600 0.343 0.000 1.025 299 K CA -0.455 56.068 56.287 0.394 0.000 0.896 299 K CB 0.817 33.505 32.500 0.313 0.000 1.124 299 K HN 0.548 nan 8.250 nan 0.000 0.451 300 L N 7.783 129.049 121.223 0.072 0.000 2.342 300 L HA 0.211 4.551 4.340 -0.001 0.000 0.285 300 L C -0.770 176.002 176.870 -0.163 0.000 1.095 300 L CA 0.041 54.580 54.840 -0.502 0.000 0.843 300 L CB -0.181 41.490 42.059 -0.646 0.000 1.201 300 L HN 0.943 nan 8.230 nan 0.000 0.445 301 Y N 1.927 122.040 120.300 -0.312 0.000 2.481 301 Y HA 0.499 5.049 4.550 -0.001 0.000 0.247 301 Y C -0.438 175.334 175.900 -0.213 0.000 1.151 301 Y CA -1.248 56.745 58.100 -0.178 0.000 1.238 301 Y CB 0.249 38.673 38.460 -0.060 0.000 1.179 301 Y HN 0.509 nan 8.280 nan 0.000 0.524 302 D N 0.839 120.781 120.400 -0.763 0.000 2.891 302 D HA 0.489 5.128 4.640 -0.001 0.000 0.224 302 D C -1.320 174.641 176.300 -0.565 0.000 1.321 302 D CA -0.061 53.550 54.000 -0.648 0.000 0.929 302 D CB 1.843 42.141 40.800 -0.837 0.000 1.551 302 D HN 0.247 nan 8.370 nan 0.000 0.574 303 S N 2.613 118.030 115.700 -0.471 0.000 2.578 303 S HA 0.552 5.021 4.470 -0.001 0.000 0.272 303 S C -2.430 171.929 174.600 -0.402 0.000 1.145 303 S CA -0.846 56.993 58.200 -0.601 0.000 0.835 303 S CB 1.822 64.716 63.200 -0.509 0.000 1.104 303 S HN 0.232 nan 8.310 nan 0.000 0.458 304 P HA 0.072 nan 4.420 nan 0.000 0.231 304 P C 0.521 177.823 177.300 0.003 0.000 1.168 304 P CA 1.126 64.126 63.100 -0.167 0.000 0.779 304 P CB -0.276 31.316 31.700 -0.180 0.000 0.844 305 H N -2.745 116.225 119.070 -0.167 0.000 3.480 305 H HA 0.374 4.929 4.556 -0.001 0.000 0.257 305 H C -0.157 175.145 175.328 -0.044 0.000 1.196 305 H CA -0.449 55.552 56.048 -0.079 0.000 1.100 305 H CB -0.548 29.191 29.762 -0.039 0.000 1.683 305 H HN 0.054 nan 8.280 nan 0.000 0.702 306 L N 3.067 124.062 121.223 -0.381 0.000 2.330 306 L HA 0.529 4.868 4.340 -0.001 0.000 0.271 306 L C -2.177 174.592 176.870 -0.169 0.000 1.013 306 L CA -2.065 52.591 54.840 -0.308 0.000 0.816 306 L CB 2.121 43.998 42.059 -0.303 0.000 1.287 306 L HN -0.020 nan 8.230 nan 0.000 0.435 307 P HA 0.152 nan 4.420 nan 0.000 0.277 307 P C -1.336 175.924 177.300 -0.066 0.000 1.240 307 P CA -0.566 62.491 63.100 -0.071 0.000 0.798 307 P CB 0.821 32.496 31.700 -0.041 0.000 0.979 308 D N 0.318 120.691 120.400 -0.046 0.000 2.425 308 D HA 0.434 5.073 4.640 -0.001 0.000 0.247 308 D C 0.059 176.364 176.300 0.009 0.000 1.147 308 D CA 0.883 54.870 54.000 -0.023 0.000 0.879 308 D CB 0.180 40.990 40.800 0.018 0.000 1.179 308 D HN 0.506 nan 8.370 nan 0.000 0.456 309 A N 2.447 125.285 122.820 0.030 0.000 2.612 309 A HA 0.514 4.833 4.320 -0.001 0.000 0.293 309 A C -0.925 176.734 177.584 0.124 0.000 1.075 309 A CA -0.858 51.218 52.037 0.065 0.000 0.680 309 A CB 1.332 20.363 19.000 0.052 0.000 1.279 309 A HN 0.448 nan 8.150 nan 0.000 0.411 310 E N 0.056 120.337 120.200 0.135 0.000 2.202 310 E HA 0.642 4.991 4.350 -0.001 0.000 0.272 310 E C -0.408 176.306 176.600 0.190 0.000 0.951 310 E CA -0.759 55.751 56.400 0.183 0.000 0.813 310 E CB 2.236 32.022 29.700 0.144 0.000 1.151 310 E HN 0.895 nan 8.360 nan 0.000 0.398 311 A N 3.219 126.191 122.820 0.254 0.000 2.356 311 A HA 0.565 4.884 4.320 -0.001 0.000 0.310 311 A C -0.717 177.049 177.584 0.303 0.000 1.075 311 A CA -0.606 51.584 52.037 0.255 0.000 0.746 311 A CB 0.592 19.754 19.000 0.269 0.000 1.221 311 A HN 0.565 nan 8.150 nan 0.000 0.443 312 I N 2.872 123.577 120.570 0.224 0.000 2.392 312 I HA 0.669 4.838 4.170 -0.001 0.000 0.295 312 I C -0.308 175.956 176.117 0.245 0.000 0.985 312 I CA -0.321 61.068 61.300 0.147 0.000 1.221 312 I CB 1.168 39.205 38.000 0.062 0.000 1.366 312 I HN 0.794 nan 8.210 nan 0.000 0.467 313 F N 4.434 124.398 119.950 0.022 0.000 2.985 313 F HA 0.762 5.289 4.527 -0.001 0.000 0.322 313 F C -1.403 174.398 175.800 0.003 0.000 1.187 313 F CA -1.281 56.724 58.000 0.007 0.000 0.910 313 F CB 1.234 40.231 39.000 -0.004 0.000 1.411 313 F HN 0.351 nan 8.300 nan 0.000 0.492 314 R N 0.766 121.368 120.500 0.171 0.000 2.799 314 R HA 0.804 5.143 4.340 -0.001 0.000 0.270 314 R C -1.976 174.415 176.300 0.151 0.000 1.010 314 R CA -1.013 55.097 56.100 0.018 0.000 0.916 314 R CB 2.412 32.709 30.300 -0.004 0.000 1.228 314 R HN 0.761 nan 8.270 nan 0.000 0.469 315 I N 1.680 122.284 120.570 0.057 0.000 2.382 315 I HA 0.324 4.494 4.170 -0.001 0.000 0.286 315 I C 0.032 176.157 176.117 0.013 0.000 1.002 315 I CA -0.474 60.866 61.300 0.067 0.000 1.135 315 I CB 2.079 40.117 38.000 0.063 0.000 1.288 315 I HN 0.890 nan 8.210 nan 0.000 0.448 316 T N 0.602 115.155 114.554 -0.001 0.000 2.676 316 T HA 0.342 4.691 4.350 -0.001 0.000 0.269 316 T C 0.721 175.385 174.700 -0.059 0.000 0.952 316 T CA -0.598 61.480 62.100 -0.037 0.000 1.040 316 T CB 1.227 70.061 68.868 -0.056 0.000 1.352 316 T HN 0.478 nan 8.240 nan 0.000 0.554 317 E N 0.251 120.391 120.200 -0.101 0.000 2.338 317 E HA 0.039 4.388 4.350 -0.001 0.000 0.197 317 E C 1.507 178.006 176.600 -0.167 0.000 1.007 317 E CA 0.885 57.223 56.400 -0.104 0.000 0.849 317 E CB -0.376 29.269 29.700 -0.092 0.000 0.774 317 E HN 0.634 nan 8.360 nan 0.000 0.506 318 K N 0.297 120.541 120.400 -0.261 0.000 2.426 318 K HA 0.218 4.537 4.320 -0.001 0.000 0.193 318 K C 0.860 177.454 176.600 -0.009 0.000 1.028 318 K CA 0.426 56.587 56.287 -0.211 0.000 1.047 318 K CB 0.334 32.702 32.500 -0.221 0.000 0.821 318 K HN 0.252 nan 8.250 nan 0.000 0.513 319 G N 1.505 110.300 108.800 -0.009 0.000 2.501 319 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.213 319 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.213 319 G C -0.860 174.062 174.900 0.037 0.000 1.158 319 G CA -0.790 44.324 45.100 0.023 0.000 1.079 319 G HN -0.003 nan 8.290 nan 0.000 0.586 320 I N 2.912 123.504 120.570 0.037 0.000 2.441 320 I HA 0.461 4.630 4.170 -0.001 0.000 0.287 320 I C 0.818 176.964 176.117 0.049 0.000 1.049 320 I CA 0.257 61.585 61.300 0.048 0.000 1.381 320 I CB 0.291 38.242 38.000 -0.083 0.000 1.409 320 I HN 0.881 nan 8.210 nan 0.000 0.523 321 Q N 4.448 124.305 119.800 0.095 0.000 2.565 321 Q HA 0.704 5.044 4.340 -0.001 0.000 0.294 321 Q C -1.622 174.439 176.000 0.101 0.000 1.005 321 Q CA -0.815 55.031 55.803 0.072 0.000 0.771 321 Q CB 2.900 31.668 28.738 0.050 0.000 1.486 321 Q HN 0.483 nan 8.270 nan 0.000 0.422 322 D N 0.000 120.442 120.400 0.071 0.000 6.856 322 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 322 D CA 0.000 54.043 54.000 0.072 0.000 0.868 322 D CB 0.000 40.860 40.800 0.101 0.000 0.688 322 D HN 0.000 nan 8.370 nan 0.000 0.683