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 2fpm_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 TNQVSAKXXX XXXXAEQAIG 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 0.000 176.971 176.870 0.169 0.000 1.165 5 L CA 0.000 55.014 54.840 0.290 0.000 0.813 5 L CB 0.000 42.166 42.059 0.179 0.000 0.961 6 T N -3.441 111.186 114.554 0.123 0.000 3.163 6 T HA -0.046 4.303 4.350 -0.001 0.000 0.260 6 T C 1.140 175.879 174.700 0.064 0.000 1.156 6 T CA 1.129 63.272 62.100 0.072 0.000 1.072 6 T CB -0.261 68.639 68.868 0.053 0.000 0.937 6 T HN 0.153 nan 8.240 nan 0.000 0.528 7 D N 1.101 121.568 120.400 0.112 0.000 2.312 7 D HA 0.116 4.755 4.640 -0.001 0.000 0.211 7 D C 0.637 176.921 176.300 -0.027 0.000 0.964 7 D CA 0.314 54.364 54.000 0.083 0.000 0.877 7 D CB 0.028 40.953 40.800 0.209 0.000 0.924 7 D HN 0.455 nan 8.370 nan 0.000 0.515 8 L N 3.204 124.377 121.223 -0.083 0.000 2.367 8 L HA 0.186 4.525 4.340 -0.001 0.000 0.275 8 L C -1.966 174.853 176.870 -0.085 0.000 1.129 8 L CA -1.705 53.038 54.840 -0.162 0.000 0.839 8 L CB 0.484 42.418 42.059 -0.208 0.000 1.133 8 L HN -0.198 nan 8.230 nan 0.000 0.453 9 P HA -0.030 nan 4.420 nan 0.000 0.264 9 P C 0.800 178.072 177.300 -0.046 0.000 1.183 9 P CA 0.789 63.857 63.100 -0.053 0.000 0.763 9 P CB 0.985 32.654 31.700 -0.053 0.000 0.807 10 G N 1.796 110.577 108.800 -0.031 0.000 2.267 10 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.257 10 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.257 10 G C 0.005 174.892 174.900 -0.022 0.000 0.998 10 G CA 0.051 45.135 45.100 -0.027 0.000 0.620 10 G HN 0.557 nan 8.290 nan 0.000 0.529 11 V N 2.034 121.935 119.914 -0.021 0.000 2.389 11 V HA 0.644 4.763 4.120 -0.001 0.000 0.264 11 V C 1.167 177.263 176.094 0.005 0.000 1.049 11 V CA 0.242 62.537 62.300 -0.008 0.000 0.932 11 V CB 0.830 32.651 31.823 -0.003 0.000 1.011 11 V HN 0.707 nan 8.190 nan 0.000 0.475 12 G N 5.522 114.325 108.800 0.006 0.000 2.552 12 G HA2 0.524 4.483 3.960 -0.001 0.000 0.318 12 G HA3 0.524 4.483 3.960 -0.001 0.000 0.318 12 G C -1.333 173.577 174.900 0.017 0.000 1.240 12 G CA -1.051 44.055 45.100 0.010 0.000 1.002 12 G HN 0.496 nan 8.290 nan 0.000 0.493 13 P HA -0.170 nan 4.420 nan 0.000 0.218 13 P C 1.998 179.309 177.300 0.018 0.000 1.148 13 P CA 2.121 65.234 63.100 0.020 0.000 0.822 13 P CB 0.101 31.811 31.700 0.017 0.000 0.784 14 S N -0.694 115.014 115.700 0.013 0.000 2.355 14 S HA -0.117 4.352 4.470 -0.001 0.000 0.222 14 S C 2.076 176.683 174.600 0.011 0.000 1.031 14 S CA 1.907 60.114 58.200 0.011 0.000 0.993 14 S CB -1.997 61.207 63.200 0.006 0.000 0.859 14 S HN 0.102 nan 8.310 nan 0.000 0.453 15 T N 2.674 117.234 114.554 0.009 0.000 2.788 15 T HA 0.105 4.454 4.350 -0.001 0.000 0.268 15 T C 2.209 176.919 174.700 0.018 0.000 1.044 15 T CA 1.339 63.442 62.100 0.005 0.000 1.139 15 T CB -0.851 68.016 68.868 -0.003 0.000 0.867 15 T HN 0.633 nan 8.240 nan 0.000 0.454 16 A N 1.407 124.244 122.820 0.028 0.000 1.902 16 A HA -0.162 4.157 4.320 -0.001 0.000 0.217 16 A C 2.199 179.811 177.584 0.047 0.000 1.181 16 A CA 1.951 54.016 52.037 0.047 0.000 0.623 16 A CB -0.649 18.382 19.000 0.052 0.000 0.818 16 A HN 0.601 nan 8.150 nan 0.000 0.443 17 E N -0.133 120.088 120.200 0.035 0.000 2.110 17 E HA -0.221 4.128 4.350 -0.001 0.000 0.193 17 E C 1.904 178.526 176.600 0.036 0.000 0.988 17 E CA 1.511 57.931 56.400 0.033 0.000 0.804 17 E CB -0.068 29.646 29.700 0.024 0.000 0.745 17 E HN 0.660 nan 8.360 nan 0.000 0.458 18 K N 0.019 120.437 120.400 0.030 0.000 2.103 18 K HA -0.064 4.255 4.320 -0.001 0.000 0.204 18 K C 2.200 178.827 176.600 0.045 0.000 1.052 18 K CA 0.840 57.144 56.287 0.028 0.000 0.945 18 K CB -0.010 32.496 32.500 0.010 0.000 0.722 18 K HN 0.162 nan 8.250 nan 0.000 0.443 19 L N 0.926 122.179 121.223 0.051 0.000 2.056 19 L HA -0.169 4.170 4.340 -0.001 0.000 0.207 19 L C 2.451 179.413 176.870 0.152 0.000 1.078 19 L CA 0.936 55.831 54.840 0.092 0.000 0.749 19 L CB -0.670 41.443 42.059 0.090 0.000 0.901 19 L HN 0.102 nan 8.230 nan 0.000 0.433 20 V N -3.010 116.969 119.914 0.107 0.000 2.427 20 V HA -0.196 3.923 4.120 -0.001 0.000 0.248 20 V C 2.011 178.155 176.094 0.084 0.000 1.051 20 V CA 1.473 63.829 62.300 0.094 0.000 1.048 20 V CB -0.773 31.088 31.823 0.063 0.000 0.666 20 V HN 0.434 nan 8.190 nan 0.000 0.456 21 E N 1.580 121.824 120.200 0.073 0.000 2.153 21 E HA -0.060 4.289 4.350 -0.001 0.000 0.194 21 E C 2.123 178.772 176.600 0.083 0.000 0.988 21 E CA 1.365 57.801 56.400 0.061 0.000 0.811 21 E CB -0.333 29.395 29.700 0.047 0.000 0.746 21 E HN 0.730 nan 8.360 nan 0.000 0.466 22 A N 0.028 122.925 122.820 0.129 0.000 2.251 22 A HA 0.314 4.633 4.320 -0.001 0.000 0.209 22 A C 1.643 179.375 177.584 0.247 0.000 1.187 22 A CA 0.705 52.859 52.037 0.194 0.000 0.823 22 A CB -0.142 18.989 19.000 0.219 0.000 0.846 22 A HN 0.322 nan 8.150 nan 0.000 0.486 23 G N -2.160 106.732 108.800 0.153 0.000 2.176 23 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.253 23 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.253 23 G C -0.131 174.745 174.900 -0.040 0.000 0.979 23 G CA 0.331 45.449 45.100 0.030 0.000 0.641 23 G HN 0.448 nan 8.290 nan 0.000 0.530 24 Y N 0.500 120.830 120.300 0.051 0.000 2.676 24 Y HA 0.509 5.058 4.550 -0.001 0.000 0.338 24 Y C 1.533 177.479 175.900 0.078 0.000 1.057 24 Y CA -0.451 57.688 58.100 0.066 0.000 1.314 24 Y CB 0.208 38.703 38.460 0.057 0.000 1.164 24 Y HN 0.284 nan 8.280 nan 0.000 0.509 25 I N -2.729 117.936 120.570 0.159 0.000 3.883 25 I HA 0.272 4.441 4.170 -0.001 0.000 0.305 25 I C 0.306 176.502 176.117 0.133 0.000 1.247 25 I CA 0.070 61.448 61.300 0.130 0.000 1.350 25 I CB 0.107 38.143 38.000 0.060 0.000 1.194 25 I HN 0.220 nan 8.210 nan 0.000 0.441 26 D N 0.787 121.263 120.400 0.127 0.000 2.350 26 D HA 0.170 4.809 4.640 -0.001 0.000 0.249 26 D C 1.081 177.550 176.300 0.282 0.000 1.119 26 D CA 0.015 54.090 54.000 0.125 0.000 0.886 26 D CB 0.458 41.337 40.800 0.131 0.000 1.195 26 D HN 0.222 nan 8.370 nan 0.000 0.437 27 F N 1.572 121.560 119.950 0.062 0.000 2.134 27 F HA -0.218 4.308 4.527 -0.001 0.000 0.299 27 F C 2.159 177.988 175.800 0.048 0.000 1.097 27 F CA 0.158 58.190 58.000 0.053 0.000 1.264 27 F CB -0.084 38.939 39.000 0.038 0.000 1.001 27 F HN 0.417 nan 8.300 nan 0.000 0.479 28 M N 0.341 120.084 119.600 0.238 0.000 2.213 28 M HA -0.192 4.287 4.480 -0.001 0.000 0.263 28 M C 2.035 178.386 176.300 0.086 0.000 1.062 28 M CA 1.517 56.889 55.300 0.120 0.000 1.105 28 M CB -0.968 31.673 32.600 0.068 0.000 1.385 28 M HN -0.031 nan 8.290 nan 0.000 0.417 29 K N 0.688 121.154 120.400 0.110 0.000 2.097 29 K HA -0.042 4.277 4.320 -0.001 0.000 0.206 29 K C 1.658 178.371 176.600 0.188 0.000 1.049 29 K CA 1.257 57.596 56.287 0.087 0.000 0.933 29 K CB -0.226 32.304 32.500 0.051 0.000 0.717 29 K HN 0.330 nan 8.250 nan 0.000 0.442 30 I N 0.052 120.754 120.570 0.221 0.000 2.333 30 I HA -0.092 4.078 4.170 -0.001 0.000 0.246 30 I C 2.190 178.358 176.117 0.084 0.000 1.106 30 I CA 0.827 62.243 61.300 0.192 0.000 1.411 30 I CB -0.295 37.794 38.000 0.148 0.000 1.082 30 I HN 0.202 nan 8.210 nan 0.000 0.420 31 A N 0.506 123.361 122.820 0.060 0.000 2.019 31 A HA -0.182 4.137 4.320 -0.001 0.000 0.219 31 A C 2.091 179.681 177.584 0.009 0.000 1.164 31 A CA 2.137 54.181 52.037 0.013 0.000 0.644 31 A CB -0.925 18.082 19.000 0.013 0.000 0.805 31 A HN 0.507 nan 8.150 nan 0.000 0.449 32 T N -3.357 111.214 114.554 0.029 0.000 3.214 32 T HA 0.666 5.015 4.350 -0.001 0.000 0.264 32 T C 0.381 175.106 174.700 0.041 0.000 1.012 32 T CA 0.279 62.387 62.100 0.013 0.000 0.901 32 T CB -0.145 68.716 68.868 -0.011 0.000 1.070 32 T HN 0.523 nan 8.240 nan 0.000 0.561 33 A N 1.712 124.574 122.820 0.071 0.000 2.242 33 A HA 0.790 5.109 4.320 -0.001 0.000 0.304 33 A C 0.606 178.210 177.584 0.033 0.000 1.100 33 A CA -0.552 51.544 52.037 0.100 0.000 0.860 33 A CB 0.722 19.816 19.000 0.157 0.000 1.168 33 A HN 0.609 nan 8.150 nan 0.000 0.503 34 T N -2.352 112.217 114.554 0.025 0.000 2.918 34 T HA 0.440 4.789 4.350 -0.001 0.000 0.286 34 T C 0.830 175.514 174.700 -0.026 0.000 1.026 34 T CA -0.189 61.910 62.100 -0.002 0.000 1.031 34 T CB 1.087 69.958 68.868 0.005 0.000 1.046 34 T HN 0.491 nan 8.240 nan 0.000 0.479 35 V N 2.720 122.615 119.914 -0.032 0.000 2.469 35 V HA -0.056 4.063 4.120 -0.001 0.000 0.251 35 V C 2.765 178.833 176.094 -0.043 0.000 1.064 35 V CA 2.471 64.745 62.300 -0.044 0.000 1.066 35 V CB -1.459 30.344 31.823 -0.034 0.000 0.667 35 V HN 1.100 nan 8.190 nan 0.000 0.461 36 G N 0.939 109.723 108.800 -0.027 0.000 2.453 36 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.215 36 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.215 36 G C 1.412 176.299 174.900 -0.022 0.000 1.201 36 G CA 0.910 45.998 45.100 -0.019 0.000 0.784 36 G HN 0.706 nan 8.290 nan 0.000 0.545 37 E N -0.107 120.088 120.200 -0.008 0.000 2.204 37 E HA -0.079 4.270 4.350 -0.001 0.000 0.195 37 E C 2.277 178.824 176.600 -0.089 0.000 0.990 37 E CA 0.715 57.122 56.400 0.011 0.000 0.821 37 E CB -0.236 29.521 29.700 0.095 0.000 0.750 37 E HN 0.345 nan 8.360 nan 0.000 0.477 38 L N 1.653 122.784 121.223 -0.153 0.000 2.162 38 L HA -0.040 4.299 4.340 -0.001 0.000 0.205 38 L C 2.584 179.360 176.870 -0.156 0.000 1.086 38 L CA 2.021 56.707 54.840 -0.257 0.000 0.778 38 L CB -0.541 41.380 42.059 -0.229 0.000 0.928 38 L HN 0.366 nan 8.230 nan 0.000 0.446 39 T N -4.616 109.882 114.554 -0.093 0.000 3.035 39 T HA -0.120 4.229 4.350 -0.001 0.000 0.268 39 T C 1.440 176.112 174.700 -0.047 0.000 1.109 39 T CA 0.834 62.897 62.100 -0.062 0.000 1.119 39 T CB -0.364 68.478 68.868 -0.043 0.000 0.900 39 T HN 0.207 nan 8.240 nan 0.000 0.503 40 D N 1.134 121.508 120.400 -0.043 0.000 2.350 40 D HA 0.119 4.758 4.640 -0.001 0.000 0.216 40 D C 0.868 177.157 176.300 -0.019 0.000 0.968 40 D CA 0.400 54.388 54.000 -0.019 0.000 0.894 40 D CB -0.055 40.745 40.800 0.000 0.000 0.909 40 D HN 0.509 nan 8.370 nan 0.000 0.520 41 I N 0.788 121.332 120.570 -0.044 0.000 2.886 41 I HA -0.001 4.168 4.170 -0.001 0.000 0.299 41 I C 1.790 177.891 176.117 -0.026 0.000 1.044 41 I CA -0.576 60.703 61.300 -0.036 0.000 1.310 41 I CB 0.948 38.905 38.000 -0.072 0.000 1.441 41 I HN -0.140 nan 8.210 nan 0.000 0.578 42 E N 2.681 122.873 120.200 -0.014 0.000 4.193 42 E HA -0.190 4.159 4.350 -0.001 0.000 0.554 42 E C 1.380 177.970 176.600 -0.016 0.000 0.728 42 E CA 1.094 57.488 56.400 -0.010 0.000 3.698 42 E CB -0.250 29.448 29.700 -0.003 0.000 1.176 42 E HN 0.840 nan 8.360 nan 0.000 0.360 43 G N 0.741 109.533 108.800 -0.013 0.000 3.286 43 G HA2 0.028 3.987 3.960 -0.001 0.000 0.213 43 G HA3 0.028 3.987 3.960 -0.001 0.000 0.213 43 G C 0.199 175.086 174.900 -0.022 0.000 1.274 43 G CA 0.015 45.106 45.100 -0.015 0.000 1.218 43 G HN 0.202 nan 8.290 nan 0.000 0.504 44 I N 2.263 122.814 120.570 -0.032 0.000 2.307 44 I HA 0.140 4.309 4.170 -0.001 0.000 0.287 44 I C 0.850 176.942 176.117 -0.041 0.000 1.054 44 I CA -0.520 60.754 61.300 -0.043 0.000 1.218 44 I CB 0.946 38.906 38.000 -0.067 0.000 1.398 44 I HN 0.182 nan 8.210 nan 0.000 0.475 45 S N 3.990 119.669 115.700 -0.034 0.000 2.634 45 S HA 0.209 4.678 4.470 -0.001 0.000 0.261 45 S C 0.933 175.511 174.600 -0.036 0.000 1.271 45 S CA -0.516 57.666 58.200 -0.030 0.000 0.985 45 S CB 1.135 64.320 63.200 -0.024 0.000 0.968 45 S HN 0.616 nan 8.310 nan 0.000 0.568 46 E N 0.901 121.083 120.200 -0.031 0.000 2.107 46 E HA -0.157 4.192 4.350 -0.001 0.000 0.191 46 E C 2.062 178.643 176.600 -0.032 0.000 0.982 46 E CA 1.298 57.679 56.400 -0.032 0.000 0.809 46 E CB -0.213 29.472 29.700 -0.025 0.000 0.756 46 E HN 0.842 nan 8.360 nan 0.000 0.459 47 K N 0.996 121.380 120.400 -0.028 0.000 2.057 47 K HA 0.003 4.322 4.320 -0.001 0.000 0.206 47 K C 2.242 178.823 176.600 -0.032 0.000 1.050 47 K CA 1.260 57.531 56.287 -0.027 0.000 0.935 47 K CB -0.192 32.295 32.500 -0.022 0.000 0.715 47 K HN 0.020 nan 8.250 nan 0.000 0.439 48 A N 1.870 124.669 122.820 -0.034 0.000 1.873 48 A HA 0.010 4.329 4.320 -0.001 0.000 0.215 48 A C 2.562 180.116 177.584 -0.050 0.000 1.186 48 A CA 1.704 53.718 52.037 -0.039 0.000 0.616 48 A CB -0.954 18.024 19.000 -0.037 0.000 0.823 48 A HN 0.481 nan 8.150 nan 0.000 0.442 49 A N -0.016 122.770 122.820 -0.055 0.000 1.883 49 A HA 0.099 4.418 4.320 -0.001 0.000 0.217 49 A C 2.542 180.090 177.584 -0.060 0.000 1.186 49 A CA 2.411 54.406 52.037 -0.070 0.000 0.624 49 A CB -1.158 17.799 19.000 -0.073 0.000 0.822 49 A HN 1.105 nan 8.150 nan 0.000 0.444 50 A N -0.370 122.421 122.820 -0.048 0.000 1.877 50 A HA -0.199 4.120 4.320 -0.001 0.000 0.216 50 A C 2.144 179.701 177.584 -0.045 0.000 1.186 50 A CA 2.196 54.207 52.037 -0.043 0.000 0.620 50 A CB -0.507 18.472 19.000 -0.034 0.000 0.822 50 A HN 0.567 nan 8.150 nan 0.000 0.443 51 K N -0.171 120.203 120.400 -0.045 0.000 2.057 51 K HA -0.183 4.136 4.320 -0.001 0.000 0.207 51 K C 2.219 178.783 176.600 -0.061 0.000 1.049 51 K CA 2.003 58.262 56.287 -0.047 0.000 0.931 51 K CB -0.323 32.152 32.500 -0.041 0.000 0.714 51 K HN 0.699 nan 8.250 nan 0.000 0.440 52 M N -0.746 118.814 119.600 -0.067 0.000 2.254 52 M HA -0.042 4.437 4.480 -0.001 0.000 0.265 52 M C 1.734 177.979 176.300 -0.092 0.000 1.066 52 M CA 1.470 56.718 55.300 -0.086 0.000 1.123 52 M CB -0.355 32.199 32.600 -0.078 0.000 1.388 52 M HN 0.022 nan 8.290 nan 0.000 0.425 53 I N 0.708 121.236 120.570 -0.071 0.000 2.202 53 I HA -0.234 3.935 4.170 -0.001 0.000 0.242 53 I C 2.915 178.992 176.117 -0.066 0.000 1.091 53 I CA 1.541 62.805 61.300 -0.060 0.000 1.368 53 I CB -0.384 37.589 38.000 -0.046 0.000 1.058 53 I HN 0.437 nan 8.210 nan 0.000 0.410 54 M N 0.758 120.320 119.600 -0.063 0.000 2.117 54 M HA -0.152 4.327 4.480 -0.001 0.000 0.262 54 M C 2.219 178.474 176.300 -0.075 0.000 1.065 54 M CA 2.275 57.539 55.300 -0.060 0.000 1.114 54 M CB -0.487 32.084 32.600 -0.048 0.000 1.361 54 M HN 0.296 nan 8.290 nan 0.000 0.408 55 G N -0.475 108.269 108.800 -0.093 0.000 2.418 55 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.217 55 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.217 55 G C 1.478 176.273 174.900 -0.176 0.000 1.158 55 G CA 0.977 46.002 45.100 -0.124 0.000 0.771 55 G HN 0.624 nan 8.290 nan 0.000 0.545 56 A N 0.877 123.576 122.820 -0.201 0.000 1.902 56 A HA 0.000 4.320 4.320 -0.001 0.000 0.217 56 A C 2.442 179.958 177.584 -0.113 0.000 1.181 56 A CA 1.611 53.505 52.037 -0.238 0.000 0.623 56 A CB -0.397 18.500 19.000 -0.173 0.000 0.818 56 A HN 0.359 nan 8.150 nan 0.000 0.443 57 R N -0.519 119.934 120.500 -0.077 0.000 2.105 57 R HA -0.142 4.198 4.340 -0.001 0.000 0.239 57 R C 1.925 178.198 176.300 -0.046 0.000 1.135 57 R CA 1.408 57.477 56.100 -0.051 0.000 0.967 57 R CB -0.393 29.873 30.300 -0.057 0.000 0.861 57 R HN 0.598 nan 8.270 nan 0.000 0.442 58 D N 0.532 120.898 120.400 -0.057 0.000 2.097 58 D HA -0.116 4.523 4.640 -0.001 0.000 0.197 58 D C 1.791 178.074 176.300 -0.028 0.000 0.984 58 D CA 1.062 55.037 54.000 -0.041 0.000 0.826 58 D CB 0.202 40.974 40.800 -0.047 0.000 0.973 58 D HN 0.005 nan 8.370 nan 0.000 0.460 59 L N 0.495 121.686 121.223 -0.052 0.000 2.131 59 L HA -0.142 4.198 4.340 -0.001 0.000 0.210 59 L C 2.510 179.415 176.870 0.058 0.000 1.092 59 L CA 0.974 55.810 54.840 -0.008 0.000 0.759 59 L CB -0.620 41.391 42.059 -0.081 0.000 0.903 59 L HN 0.202 nan 8.230 nan 0.000 0.435 60 C N -0.852 118.476 119.300 0.048 0.000 2.626 60 C HA 0.135 4.594 4.460 -0.001 0.000 0.266 60 C C 0.954 175.965 174.990 0.035 0.000 1.317 60 C CA -0.645 58.415 59.018 0.071 0.000 1.716 60 C CB -1.533 26.252 27.740 0.076 0.000 1.819 60 C HN 0.654 nan 8.230 nan 0.000 0.578 61 D N 0.535 120.946 120.400 0.018 0.000 2.735 61 D HA -0.186 4.453 4.640 -0.001 0.000 0.235 61 D C -0.184 176.112 176.300 -0.006 0.000 1.175 61 D CA 0.401 54.406 54.000 0.008 0.000 0.683 61 D CB -0.978 39.835 40.800 0.022 0.000 1.008 61 D HN 0.541 nan 8.370 nan 0.000 0.416 62 L N 0.670 121.877 121.223 -0.027 0.000 2.536 62 L HA 0.527 4.866 4.340 -0.001 0.000 0.242 62 L C 1.562 178.370 176.870 -0.102 0.000 1.280 62 L CA -0.084 54.723 54.840 -0.054 0.000 1.221 62 L CB 0.240 42.266 42.059 -0.056 0.000 1.449 62 L HN 0.303 nan 8.230 nan 0.000 0.405 63 G N -0.453 108.291 108.800 -0.092 0.000 3.217 63 G HA2 0.542 4.502 3.960 -0.001 0.000 0.213 63 G HA3 0.542 4.502 3.960 -0.001 0.000 0.213 63 G C -0.787 174.015 174.900 -0.164 0.000 1.294 63 G CA -0.702 44.303 45.100 -0.159 0.000 0.987 63 G HN 0.024 nan 8.290 nan 0.000 0.584 64 F N 1.133 121.080 119.950 -0.005 0.000 2.484 64 F HA 0.388 4.914 4.527 -0.002 0.000 0.360 64 F C 0.862 176.660 175.800 -0.003 0.000 1.101 64 F CA 0.144 58.140 58.000 -0.006 0.000 1.251 64 F CB 1.059 40.054 39.000 -0.007 0.000 1.132 64 F HN -0.220 nan 8.300 nan 0.000 0.570 65 K N 2.128 122.635 120.400 0.179 0.000 2.371 65 K HA 0.642 4.961 4.320 -0.001 0.000 0.251 65 K C -0.750 175.902 176.600 0.087 0.000 0.934 65 K CA -0.679 55.669 56.287 0.101 0.000 0.798 65 K CB 2.144 34.678 32.500 0.057 0.000 1.204 65 K HN 0.713 nan 8.250 nan 0.000 0.427 66 S N -0.967 114.768 115.700 0.058 0.000 2.671 66 S HA 0.792 5.261 4.470 -0.001 0.000 0.277 66 S C 0.465 175.081 174.600 0.027 0.000 1.165 66 S CA -0.009 58.214 58.200 0.039 0.000 0.822 66 S CB 1.636 64.852 63.200 0.028 0.000 1.150 66 S HN 0.903 nan 8.310 nan 0.000 0.479 67 G N 1.257 110.068 108.800 0.018 0.000 2.596 67 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.295 67 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.295 67 G C 0.722 175.632 174.900 0.017 0.000 1.240 67 G CA 0.270 45.379 45.100 0.015 0.000 0.985 67 G HN 1.104 nan 8.290 nan 0.000 0.555 68 I N 1.716 122.296 120.570 0.017 0.000 2.454 68 I HA -0.078 4.091 4.170 -0.001 0.000 0.254 68 I C 2.285 178.415 176.117 0.022 0.000 1.156 68 I CA 2.175 63.486 61.300 0.019 0.000 1.433 68 I CB -1.393 36.618 38.000 0.019 0.000 1.082 68 I HN 0.394 nan 8.210 nan 0.000 0.432 69 D N 0.963 121.377 120.400 0.024 0.000 2.218 69 D HA -0.126 4.513 4.640 -0.001 0.000 0.204 69 D C 2.405 178.720 176.300 0.025 0.000 0.976 69 D CA 0.837 54.853 54.000 0.027 0.000 0.853 69 D CB -0.115 40.704 40.800 0.031 0.000 0.939 69 D HN 0.334 nan 8.370 nan 0.000 0.481 70 L N -0.137 121.099 121.223 0.021 0.000 2.093 70 L HA -0.080 4.259 4.340 -0.001 0.000 0.208 70 L C 2.377 179.254 176.870 0.011 0.000 1.085 70 L CA 0.564 55.413 54.840 0.015 0.000 0.755 70 L CB -0.307 41.759 42.059 0.012 0.000 0.904 70 L HN 0.054 nan 8.230 nan 0.000 0.435 71 L N -0.609 120.623 121.223 0.015 0.000 2.109 71 L HA -0.130 4.209 4.340 -0.001 0.000 0.207 71 L C 2.662 179.548 176.870 0.026 0.000 1.086 71 L CA 0.776 55.626 54.840 0.017 0.000 0.760 71 L CB -0.491 41.580 42.059 0.019 0.000 0.910 71 L HN 0.159 nan 8.230 nan 0.000 0.437 72 K N 0.111 120.529 120.400 0.029 0.000 2.097 72 K HA -0.193 4.126 4.320 -0.001 0.000 0.205 72 K C 2.064 178.688 176.600 0.040 0.000 1.050 72 K CA 1.174 57.484 56.287 0.038 0.000 0.938 72 K CB -0.300 32.222 32.500 0.037 0.000 0.718 72 K HN 0.190 nan 8.250 nan 0.000 0.442 73 Q N 1.373 121.191 119.800 0.030 0.000 2.084 73 Q HA -0.160 4.180 4.340 -0.001 0.000 0.202 73 Q C 2.033 178.048 176.000 0.026 0.000 0.978 73 Q CA 1.698 57.517 55.803 0.027 0.000 0.844 73 Q CB -0.192 28.555 28.738 0.015 0.000 0.898 73 Q HN 0.059 nan 8.270 nan 0.000 0.426 74 R N -0.351 120.159 120.500 0.016 0.000 2.152 74 R HA 0.074 4.413 4.340 -0.001 0.000 0.232 74 R C 1.842 178.164 176.300 0.037 0.000 1.117 74 R CA 1.602 57.706 56.100 0.008 0.000 0.981 74 R CB -0.586 29.706 30.300 -0.014 0.000 0.870 74 R HN 0.251 nan 8.270 nan 0.000 0.451 75 S N -0.788 114.945 115.700 0.055 0.000 2.561 75 S HA -0.063 4.406 4.470 -0.001 0.000 0.225 75 S C 1.339 176.013 174.600 0.122 0.000 0.977 75 S CA 1.117 59.369 58.200 0.088 0.000 0.926 75 S CB -0.042 63.207 63.200 0.082 0.000 0.769 75 S HN 0.688 nan 8.310 nan 0.000 0.533 76 T N -0.666 113.952 114.554 0.105 0.000 3.118 76 T HA 0.135 4.484 4.350 -0.001 0.000 0.260 76 T C 0.548 175.351 174.700 0.172 0.000 1.139 76 T CA 0.021 62.201 62.100 0.133 0.000 1.085 76 T CB -0.333 68.594 68.868 0.099 0.000 0.934 76 T HN 0.030 nan 8.240 nan 0.000 0.518 77 V N 4.388 124.379 119.914 0.128 0.000 2.455 77 V HA 0.352 4.471 4.120 -0.001 0.000 0.273 77 V C 0.233 176.431 176.094 0.173 0.000 1.045 77 V CA -1.342 61.005 62.300 0.079 0.000 0.976 77 V CB -0.073 31.760 31.823 0.017 0.000 0.993 77 V HN 0.589 nan 8.190 nan 0.000 0.475 78 W N 4.272 125.629 121.300 0.096 0.000 2.578 78 W HA 0.787 5.446 4.660 -0.001 0.000 0.353 78 W C -0.963 175.628 176.519 0.119 0.000 1.088 78 W CA -1.375 56.056 57.345 0.144 0.000 1.235 78 W CB 1.181 30.705 29.460 0.108 0.000 1.362 78 W HN 0.370 nan 8.180 nan 0.000 0.592 79 K N 1.823 122.434 120.400 0.352 0.000 2.316 79 K HA 0.548 4.867 4.320 -0.001 0.000 0.251 79 K C -1.376 175.350 176.600 0.210 0.000 0.934 79 K CA -1.137 55.224 56.287 0.123 0.000 0.802 79 K CB 2.740 35.363 32.500 0.206 0.000 1.171 79 K HN 0.296 nan 8.250 nan 0.000 0.426 80 L N 1.667 122.907 121.223 0.028 0.000 2.272 80 L HA 0.311 4.650 4.340 -0.001 0.000 0.289 80 L C -0.089 176.739 176.870 -0.070 0.000 1.032 80 L CA 0.077 54.944 54.840 0.045 0.000 0.810 80 L CB 1.660 43.785 42.059 0.110 0.000 1.205 80 L HN 0.682 nan 8.230 nan 0.000 0.422 81 S N 1.880 117.446 115.700 -0.224 0.000 2.572 81 S HA 0.153 4.622 4.470 -0.001 0.000 0.279 81 S C 1.183 175.640 174.600 -0.238 0.000 1.341 81 S CA 0.286 58.363 58.200 -0.205 0.000 1.043 81 S CB 0.561 63.471 63.200 -0.483 0.000 0.887 81 S HN 0.862 nan 8.310 nan 0.000 0.516 82 T N 0.421 114.839 114.554 -0.225 0.000 3.069 82 T HA 0.261 4.610 4.350 -0.001 0.000 0.252 82 T C 0.811 175.343 174.700 -0.279 0.000 1.053 82 T CA 0.404 62.352 62.100 -0.253 0.000 0.964 82 T CB -0.248 68.445 68.868 -0.292 0.000 1.005 82 T HN 0.801 nan 8.240 nan 0.000 0.532 83 S N -0.254 115.243 115.700 -0.337 0.000 2.765 83 S HA -0.161 4.309 4.470 -0.001 0.000 0.266 83 S C 0.340 174.839 174.600 -0.169 0.000 1.302 83 S CA 0.893 58.921 58.200 -0.287 0.000 1.274 83 S CB -1.912 61.194 63.200 -0.157 0.000 1.559 83 S HN 0.929 nan 8.310 nan 0.000 0.658 84 S N 0.556 116.144 115.700 -0.186 0.000 2.437 84 S HA 0.648 5.117 4.470 -0.001 0.000 0.305 84 S C 1.054 175.608 174.600 -0.077 0.000 1.109 84 S CA 0.107 58.234 58.200 -0.123 0.000 1.099 84 S CB 1.513 64.574 63.200 -0.231 0.000 1.004 84 S HN 0.268 nan 8.310 nan 0.000 0.475 85 S N 4.044 119.729 115.700 -0.025 0.000 2.356 85 S HA -0.088 4.382 4.470 -0.001 0.000 0.223 85 S C 1.655 176.257 174.600 0.003 0.000 1.032 85 S CA 1.184 59.378 58.200 -0.011 0.000 1.005 85 S CB -0.312 62.892 63.200 0.006 0.000 0.867 85 S HN 0.867 nan 8.310 nan 0.000 0.449 86 E N 0.480 120.697 120.200 0.029 0.000 2.072 86 E HA -0.103 4.247 4.350 -0.001 0.000 0.191 86 E C 2.071 178.705 176.600 0.056 0.000 0.985 86 E CA 0.745 57.178 56.400 0.056 0.000 0.801 86 E CB -0.194 29.564 29.700 0.096 0.000 0.750 86 E HN 0.220 nan 8.360 nan 0.000 0.452 87 L N 1.701 122.931 121.223 0.011 0.000 2.056 87 L HA -0.155 4.184 4.340 -0.001 0.000 0.207 87 L C 1.462 178.326 176.870 -0.010 0.000 1.078 87 L CA 1.879 56.705 54.840 -0.024 0.000 0.749 87 L CB -0.389 41.537 42.059 -0.222 0.000 0.901 87 L HN -0.050 nan 8.230 nan 0.000 0.433 88 D N -1.218 119.163 120.400 -0.032 0.000 2.149 88 D HA -0.186 4.453 4.640 -0.001 0.000 0.198 88 D C 2.401 178.710 176.300 0.016 0.000 0.990 88 D CA 1.414 55.413 54.000 -0.001 0.000 0.839 88 D CB -0.117 40.689 40.800 0.010 0.000 0.948 88 D HN 0.402 nan 8.370 nan 0.000 0.460 89 S N -0.455 115.256 115.700 0.017 0.000 2.355 89 S HA -0.101 4.368 4.470 -0.001 0.000 0.222 89 S C 2.103 176.732 174.600 0.049 0.000 1.031 89 S CA 0.826 59.040 58.200 0.022 0.000 0.993 89 S CB -0.287 62.925 63.200 0.022 0.000 0.859 89 S HN 0.047 nan 8.310 nan 0.000 0.453 90 V N 1.971 121.936 119.914 0.084 0.000 2.490 90 V HA -0.098 4.021 4.120 -0.001 0.000 0.250 90 V C 2.185 178.360 176.094 0.134 0.000 1.061 90 V CA 1.558 63.932 62.300 0.123 0.000 1.064 90 V CB -0.634 31.319 31.823 0.217 0.000 0.670 90 V HN 0.485 nan 8.190 nan 0.000 0.461 91 L N 0.206 121.506 121.223 0.128 0.000 2.552 91 L HA 0.200 4.539 4.340 -0.001 0.000 0.227 91 L C 1.675 178.569 176.870 0.041 0.000 1.146 91 L CA 0.886 55.768 54.840 0.070 0.000 0.858 91 L CB -0.515 41.536 42.059 -0.014 0.000 0.969 91 L HN 0.549 nan 8.230 nan 0.000 0.451 92 G N -0.517 108.316 108.800 0.054 0.000 2.149 92 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.235 92 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.235 92 G C 0.731 175.670 174.900 0.065 0.000 1.018 92 G CA 0.127 45.268 45.100 0.069 0.000 0.728 92 G HN 0.616 nan 8.290 nan 0.000 0.508 93 G N -2.370 106.453 108.800 0.039 0.000 3.033 93 G HA2 0.550 4.509 3.960 -0.001 0.000 0.196 93 G HA3 0.550 4.509 3.960 -0.001 0.000 0.196 93 G C 1.337 176.318 174.900 0.135 0.000 1.078 93 G CA 1.127 46.251 45.100 0.038 0.000 0.805 93 G HN 2.696 nan 8.290 nan 0.000 0.472 94 G N -0.850 108.009 108.800 0.098 0.000 2.327 94 G HA2 0.518 4.477 3.960 -0.001 0.000 0.291 94 G HA3 0.518 4.477 3.960 -0.001 0.000 0.291 94 G C -1.095 173.764 174.900 -0.069 0.000 1.290 94 G CA -0.426 44.723 45.100 0.082 0.000 0.857 94 G HN 0.912 nan 8.290 nan 0.000 0.520 95 L N 1.264 122.418 121.223 -0.115 0.000 2.477 95 L HA 0.259 4.598 4.340 -0.001 0.000 0.272 95 L C 0.698 177.388 176.870 -0.299 0.000 1.157 95 L CA -0.004 54.702 54.840 -0.223 0.000 0.889 95 L CB 0.356 42.323 42.059 -0.152 0.000 1.158 95 L HN 0.437 nan 8.230 nan 0.000 0.473 96 E N 2.264 122.248 120.200 -0.359 0.000 2.316 96 E HA 0.155 4.504 4.350 -0.001 0.000 0.275 96 E C -0.023 176.346 176.600 -0.384 0.000 1.029 96 E CA -0.364 55.852 56.400 -0.307 0.000 0.871 96 E CB 1.116 30.744 29.700 -0.120 0.000 1.022 96 E HN 0.686 nan 8.360 nan 0.000 0.418 97 S N 2.785 118.119 115.700 -0.610 0.000 2.603 97 S HA 0.054 4.524 4.470 -0.001 0.000 0.268 97 S C 0.428 174.874 174.600 -0.257 0.000 1.317 97 S CA -0.518 57.304 58.200 -0.630 0.000 1.012 97 S CB 1.149 63.662 63.200 -1.146 0.000 0.926 97 S HN 0.729 nan 8.310 nan 0.000 0.539 98 Q N -1.069 118.648 119.800 -0.139 0.000 2.465 98 Q HA -0.145 4.194 4.340 -0.001 0.000 0.248 98 Q C -0.550 175.428 176.000 -0.037 0.000 0.819 98 Q CA 1.065 56.831 55.803 -0.061 0.000 1.219 98 Q CB -2.100 26.612 28.738 -0.043 0.000 1.472 98 Q HN 0.720 nan 8.270 nan 0.000 0.630 99 S N -0.930 114.750 115.700 -0.032 0.000 2.607 99 S HA 0.648 5.117 4.470 -0.001 0.000 0.273 99 S C -0.760 173.853 174.600 0.022 0.000 1.148 99 S CA -0.665 57.555 58.200 0.034 0.000 0.833 99 S CB 2.623 65.933 63.200 0.183 0.000 1.130 99 S HN 0.069 nan 8.310 nan 0.000 0.470 100 V N 2.692 122.632 119.914 0.044 0.000 2.370 100 V HA 0.596 4.715 4.120 -0.001 0.000 0.283 100 V C 0.087 176.223 176.094 0.070 0.000 1.023 100 V CA -0.528 61.783 62.300 0.020 0.000 0.857 100 V CB 1.208 33.019 31.823 -0.020 0.000 0.985 100 V HN 1.007 nan 8.190 nan 0.000 0.443 101 T N 1.450 116.026 114.554 0.038 0.000 2.779 101 T HA 0.606 4.955 4.350 -0.001 0.000 0.280 101 T C -0.594 174.078 174.700 -0.046 0.000 0.987 101 T CA -0.681 61.429 62.100 0.017 0.000 0.966 101 T CB 1.715 70.535 68.868 -0.081 0.000 0.933 101 T HN 0.751 nan 8.240 nan 0.000 0.442 102 E N 3.231 123.369 120.200 -0.103 0.000 2.166 102 E HA 0.438 4.787 4.350 -0.001 0.000 0.275 102 E C -1.576 174.924 176.600 -0.167 0.000 0.941 102 E CA -0.957 55.400 56.400 -0.072 0.000 0.784 102 E CB 0.878 30.541 29.700 -0.061 0.000 1.115 102 E HN 0.651 nan 8.360 nan 0.000 0.399 103 F N 3.014 123.025 119.950 0.102 0.000 2.347 103 F HA 0.493 5.020 4.527 -0.002 0.000 0.366 103 F C 0.294 176.176 175.800 0.138 0.000 1.107 103 F CA -0.462 57.614 58.000 0.127 0.000 1.058 103 F CB 1.751 40.774 39.000 0.038 0.000 1.236 103 F HN 0.500 nan 8.300 nan 0.000 0.456 104 A N 2.515 125.512 122.820 0.295 0.000 2.330 104 A HA 0.994 5.313 4.320 -0.001 0.000 0.329 104 A C -0.039 177.779 177.584 0.390 0.000 1.135 104 A CA -0.261 51.947 52.037 0.285 0.000 0.817 104 A CB 1.370 20.493 19.000 0.204 0.000 1.269 104 A HN 0.990 nan 8.150 nan 0.000 0.469 105 G N -1.153 107.847 108.800 0.333 0.000 2.340 105 G HA2 0.534 4.493 3.960 -0.001 0.000 0.298 105 G HA3 0.534 4.493 3.960 -0.001 0.000 0.298 105 G C -0.813 174.186 174.900 0.166 0.000 1.498 105 G CA 0.022 45.286 45.100 0.274 0.000 0.847 105 G HN 1.764 nan 8.290 nan 0.000 0.594 106 V N 0.906 120.867 119.914 0.078 0.000 3.139 106 V HA 0.497 4.616 4.120 -0.001 0.000 0.307 106 V C 1.021 177.103 176.094 -0.020 0.000 1.095 106 V CA 0.026 62.341 62.300 0.025 0.000 1.160 106 V CB 0.255 32.019 31.823 -0.098 0.000 1.003 106 V HN 1.433 nan 8.190 nan 0.000 0.489 107 F N 4.222 124.210 119.950 0.064 0.000 2.628 107 F HA 0.479 5.005 4.527 -0.002 0.000 0.362 107 F C 1.272 177.101 175.800 0.048 0.000 1.148 107 F CA -0.056 57.979 58.000 0.059 0.000 1.352 107 F CB -0.505 38.523 39.000 0.046 0.000 1.081 107 F HN 1.134 nan 8.300 nan 0.000 0.605 108 G N 1.696 110.528 108.800 0.052 0.000 2.196 108 G HA2 -0.394 3.565 3.960 -0.001 0.000 0.268 108 G HA3 -0.394 3.565 3.960 -0.001 0.000 0.268 108 G C 1.084 175.913 174.900 -0.118 0.000 0.975 108 G CA 0.925 45.997 45.100 -0.046 0.000 0.648 108 G HN 1.484 nan 8.290 nan 0.000 0.538 109 S N -0.805 114.831 115.700 -0.106 0.000 2.474 109 S HA 0.353 4.822 4.470 -0.001 0.000 0.235 109 S C 2.174 176.785 174.600 0.019 0.000 0.997 109 S CA 1.445 59.609 58.200 -0.059 0.000 0.949 109 S CB 0.045 63.244 63.200 -0.002 0.000 0.766 109 S HN 2.375 nan 8.310 nan 0.000 0.517 110 G N 1.076 109.901 108.800 0.042 0.000 2.159 110 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.170 110 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.170 110 G C 0.681 175.608 174.900 0.045 0.000 1.007 110 G CA 0.140 45.278 45.100 0.063 0.000 0.672 110 G HN 0.465 nan 8.290 nan 0.000 0.507 111 K N -0.109 120.332 120.400 0.067 0.000 2.020 111 K HA -0.109 4.210 4.320 -0.001 0.000 0.212 111 K C 2.465 179.097 176.600 0.053 0.000 1.050 111 K CA 1.985 58.304 56.287 0.054 0.000 0.929 111 K CB -0.403 32.180 32.500 0.139 0.000 0.714 111 K HN 0.296 nan 8.250 nan 0.000 0.443 112 T N 1.514 116.141 114.554 0.122 0.000 2.833 112 T HA -0.110 4.239 4.350 -0.001 0.000 0.269 112 T C 1.843 176.681 174.700 0.230 0.000 1.054 112 T CA 0.999 63.234 62.100 0.226 0.000 1.135 112 T CB -0.065 68.935 68.868 0.221 0.000 0.869 112 T HN 0.188 nan 8.240 nan 0.000 0.466 113 Q N 0.701 120.543 119.800 0.070 0.000 2.084 113 Q HA 0.044 4.383 4.340 -0.001 0.000 0.202 113 Q C 2.423 178.443 176.000 0.033 0.000 0.978 113 Q CA 1.155 56.972 55.803 0.024 0.000 0.844 113 Q CB -0.617 28.122 28.738 0.001 0.000 0.898 113 Q HN 0.539 nan 8.270 nan 0.000 0.426 114 I N 0.372 120.894 120.570 -0.079 0.000 2.264 114 I HA -0.282 3.887 4.170 -0.001 0.000 0.248 114 I C 2.198 178.242 176.117 -0.121 0.000 1.111 114 I CA 0.851 62.007 61.300 -0.240 0.000 1.382 114 I CB -0.257 37.373 38.000 -0.618 0.000 1.060 114 I HN 0.185 nan 8.210 nan 0.000 0.418 115 M N -0.375 119.223 119.600 -0.003 0.000 2.086 115 M HA -0.195 4.284 4.480 -0.001 0.000 0.261 115 M C 2.361 178.781 176.300 0.200 0.000 1.067 115 M CA 1.850 57.176 55.300 0.043 0.000 1.116 115 M CB -1.660 30.947 32.600 0.012 0.000 1.348 115 M HN 0.336 nan 8.290 nan 0.000 0.407 116 H N -0.760 118.444 119.070 0.223 0.000 2.326 116 H HA -0.156 4.399 4.556 -0.002 0.000 0.301 116 H C 2.198 177.591 175.328 0.109 0.000 1.081 116 H CA 1.799 57.972 56.048 0.208 0.000 1.334 116 H CB -0.079 29.729 29.762 0.076 0.000 1.385 116 H HN 0.323 nan 8.280 nan 0.000 0.504 117 Q N 1.051 120.954 119.800 0.171 0.000 2.096 117 Q HA -0.118 4.221 4.340 -0.001 0.000 0.204 117 Q C 2.399 178.442 176.000 0.072 0.000 0.982 117 Q CA 1.841 57.694 55.803 0.084 0.000 0.850 117 Q CB -0.109 28.628 28.738 -0.001 0.000 0.901 117 Q HN 0.183 nan 8.270 nan 0.000 0.422 118 S N -1.001 114.724 115.700 0.043 0.000 2.382 118 S HA -0.161 4.308 4.470 -0.001 0.000 0.228 118 S C 2.033 176.687 174.600 0.091 0.000 1.027 118 S CA 1.130 59.354 58.200 0.040 0.000 0.991 118 S CB -0.567 62.633 63.200 0.000 0.000 0.823 118 S HN 0.556 nan 8.310 nan 0.000 0.469 119 C N 0.958 120.327 119.300 0.116 0.000 2.425 119 C HA 0.020 4.479 4.460 -0.001 0.000 0.277 119 C C 2.626 177.681 174.990 0.108 0.000 1.280 119 C CA 0.285 59.379 59.018 0.127 0.000 1.744 119 C CB -1.267 26.581 27.740 0.180 0.000 1.989 119 C HN 0.405 nan 8.230 nan 0.000 0.491 120 V N 1.717 121.700 119.914 0.115 0.000 2.323 120 V HA -0.138 3.981 4.120 -0.001 0.000 0.244 120 V C 2.097 178.260 176.094 0.115 0.000 1.041 120 V CA 1.934 64.295 62.300 0.101 0.000 1.025 120 V CB -0.689 31.200 31.823 0.109 0.000 0.656 120 V HN 0.468 nan 8.190 nan 0.000 0.451 121 N N 0.249 119.051 118.700 0.170 0.000 2.289 121 N HA -0.111 4.628 4.740 -0.001 0.000 0.184 121 N C 1.702 177.331 175.510 0.199 0.000 1.016 121 N CA 0.894 54.123 53.050 0.298 0.000 0.872 121 N CB -0.454 38.212 38.487 0.299 0.000 0.973 121 N HN 0.351 nan 8.380 nan 0.000 0.433 122 L N 0.526 121.824 121.223 0.126 0.000 2.191 122 L HA -0.123 4.216 4.340 -0.001 0.000 0.212 122 L C 0.954 177.834 176.870 0.016 0.000 1.103 122 L CA 1.286 56.176 54.840 0.084 0.000 0.769 122 L CB -0.054 42.057 42.059 0.087 0.000 0.908 122 L HN 0.184 nan 8.230 nan 0.000 0.438 123 Q N -0.377 119.428 119.800 0.008 0.000 2.365 123 Q HA 0.048 4.387 4.340 -0.001 0.000 0.203 123 Q C 0.019 175.971 176.000 -0.080 0.000 0.929 123 Q CA 0.171 55.952 55.803 -0.036 0.000 0.948 123 Q CB -0.409 28.312 28.738 -0.028 0.000 1.043 123 Q HN 0.312 nan 8.270 nan 0.000 0.505 124 N N 0.840 119.474 118.700 -0.110 0.000 2.626 124 N HA 0.194 4.933 4.740 -0.001 0.000 0.242 124 N C -2.238 173.162 175.510 -0.183 0.000 1.005 124 N CA -2.145 50.761 53.050 -0.240 0.000 0.905 124 N CB 1.621 39.770 38.487 -0.564 0.000 1.128 124 N HN -0.234 nan 8.380 nan 0.000 0.512 125 P HA -0.174 nan 4.420 nan 0.000 0.218 125 P C 0.278 177.568 177.300 -0.017 0.000 1.150 125 P CA 1.433 64.499 63.100 -0.057 0.000 0.841 125 P CB 0.345 32.019 31.700 -0.042 0.000 0.784 126 E N -2.253 117.906 120.200 -0.068 0.000 2.482 126 E HA -0.018 4.331 4.350 -0.001 0.000 0.196 126 E C 1.267 177.988 176.600 0.201 0.000 1.047 126 E CA 0.314 56.738 56.400 0.041 0.000 0.869 126 E CB -0.351 29.348 29.700 -0.003 0.000 0.836 126 E HN 0.439 nan 8.360 nan 0.000 0.520 127 F N 0.148 120.006 119.950 -0.154 0.000 2.727 127 F HA 0.128 4.654 4.527 -0.001 0.000 0.302 127 F C 0.308 175.708 175.800 -0.666 0.000 1.097 127 F CA -0.577 57.193 58.000 -0.384 0.000 1.330 127 F CB 0.707 39.599 39.000 -0.181 0.000 1.084 127 F HN -0.079 nan 8.300 nan 0.000 0.578 128 L N 1.254 122.362 121.223 -0.192 0.000 2.264 128 L HA 0.249 4.588 4.340 -0.001 0.000 0.287 128 L C -0.777 176.153 176.870 0.099 0.000 1.039 128 L CA -0.208 54.607 54.840 -0.043 0.000 0.829 128 L CB 0.114 42.160 42.059 -0.022 0.000 1.211 128 L HN -0.149 nan 8.230 nan 0.000 0.427 129 F N 4.649 124.838 119.950 0.398 0.000 2.411 129 F HA 0.571 5.097 4.527 -0.002 0.000 0.355 129 F C 0.111 176.151 175.800 0.400 0.000 1.117 129 F CA -1.001 57.162 58.000 0.272 0.000 1.139 129 F CB 0.135 39.238 39.000 0.171 0.000 1.120 129 F HN 0.396 nan 8.300 nan 0.000 0.493 130 Y N -0.795 119.699 120.300 0.324 0.000 2.656 130 Y HA 0.466 5.015 4.550 -0.002 0.000 0.334 130 Y C -1.532 174.466 175.900 0.163 0.000 1.179 130 Y CA -1.727 56.522 58.100 0.247 0.000 1.050 130 Y CB 1.043 39.636 38.460 0.221 0.000 1.308 130 Y HN 0.398 nan 8.280 nan 0.000 0.456 131 D N 1.835 122.393 120.400 0.263 0.000 2.380 131 D HA 0.163 4.803 4.640 -0.001 0.000 0.230 131 D C 0.269 176.698 176.300 0.214 0.000 1.154 131 D CA 0.030 54.114 54.000 0.141 0.000 0.859 131 D CB 1.423 42.305 40.800 0.135 0.000 1.045 131 D HN 0.768 nan 8.370 nan 0.000 0.495 132 E N 2.073 122.338 120.200 0.109 0.000 2.219 132 E HA -0.198 4.151 4.350 -0.001 0.000 0.198 132 E C 1.341 178.029 176.600 0.147 0.000 0.998 132 E CA 1.130 57.637 56.400 0.179 0.000 0.818 132 E CB 0.233 29.978 29.700 0.076 0.000 0.741 132 E HN 0.509 nan 8.360 nan 0.000 0.477 133 E N -0.526 119.738 120.200 0.106 0.000 2.274 133 E HA -0.034 4.315 4.350 -0.001 0.000 0.194 133 E C 1.592 178.247 176.600 0.092 0.000 0.996 133 E CA 1.086 57.536 56.400 0.083 0.000 0.840 133 E CB 0.044 29.781 29.700 0.062 0.000 0.772 133 E HN 0.320 nan 8.360 nan 0.000 0.491 134 A N 0.240 123.133 122.820 0.122 0.000 2.108 134 A HA 0.201 4.520 4.320 -0.001 0.000 0.206 134 A C 0.825 178.483 177.584 0.124 0.000 1.212 134 A CA -0.007 52.099 52.037 0.115 0.000 0.843 134 A CB 0.913 19.985 19.000 0.120 0.000 0.902 134 A HN 0.020 nan 8.150 nan 0.000 0.477 135 V N 2.116 122.132 119.914 0.171 0.000 2.409 135 V HA 0.377 4.496 4.120 -0.001 0.000 0.290 135 V C 0.114 176.256 176.094 0.080 0.000 1.017 135 V CA -0.497 61.859 62.300 0.093 0.000 0.841 135 V CB 1.187 33.048 31.823 0.063 0.000 1.003 135 V HN 0.483 nan 8.190 nan 0.000 0.426 136 S N 3.976 119.678 115.700 0.004 0.000 2.592 136 S HA 0.314 4.783 4.470 -0.001 0.000 0.271 136 S C 0.976 175.537 174.600 -0.066 0.000 1.326 136 S CA -0.531 57.680 58.200 0.018 0.000 1.024 136 S CB 1.110 64.311 63.200 0.001 0.000 0.921 136 S HN 0.667 nan 8.310 nan 0.000 0.527 137 K N 1.611 122.024 120.400 0.021 0.000 2.113 137 K HA -0.103 4.216 4.320 -0.001 0.000 0.208 137 K C 2.233 178.770 176.600 -0.105 0.000 1.047 137 K CA 1.439 57.720 56.287 -0.011 0.000 0.928 137 K CB -0.888 31.641 32.500 0.049 0.000 0.716 137 K HN 0.846 nan 8.250 nan 0.000 0.446 138 G N 1.118 109.870 108.800 -0.080 0.000 2.432 138 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.219 138 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.219 138 G C 1.293 176.115 174.900 -0.131 0.000 1.135 138 G CA 0.590 45.637 45.100 -0.089 0.000 0.767 138 G HN 0.383 nan 8.290 nan 0.000 0.550 139 E N 0.209 120.312 120.200 -0.162 0.000 2.204 139 E HA -0.087 4.262 4.350 -0.001 0.000 0.195 139 E C 2.081 178.507 176.600 -0.290 0.000 0.990 139 E CA 1.232 57.520 56.400 -0.187 0.000 0.821 139 E CB 0.031 29.629 29.700 -0.170 0.000 0.750 139 E HN 0.416 nan 8.360 nan 0.000 0.477 140 V N -2.199 117.475 119.914 -0.401 0.000 3.214 140 V HA 0.515 4.634 4.120 -0.001 0.000 0.330 140 V C 0.381 176.286 176.094 -0.315 0.000 1.403 140 V CA -0.105 61.894 62.300 -0.501 0.000 1.143 140 V CB 0.143 31.485 31.823 -0.802 0.000 1.098 140 V HN 0.185 nan 8.190 nan 0.000 0.463 141 A N 0.192 122.885 122.820 -0.211 0.000 2.354 141 A HA 0.543 4.863 4.320 -0.001 0.000 0.269 141 A C 0.776 178.291 177.584 -0.116 0.000 1.109 141 A CA -0.054 51.900 52.037 -0.139 0.000 0.800 141 A CB 0.137 19.077 19.000 -0.100 0.000 1.045 141 A HN 0.658 nan 8.150 nan 0.000 0.489 142 Q N -0.334 119.409 119.800 -0.094 0.000 2.439 142 Q HA -0.138 4.201 4.340 -0.001 0.000 0.325 142 Q C -2.140 173.817 176.000 -0.073 0.000 1.372 142 Q CA 0.609 56.368 55.803 -0.074 0.000 0.909 142 Q CB -1.651 27.052 28.738 -0.057 0.000 1.167 142 Q HN 0.739 nan 8.270 nan 0.000 0.418 143 P HA 0.108 nan 4.420 nan 0.000 0.271 143 P C -0.334 176.950 177.300 -0.026 0.000 1.218 143 P CA 0.392 63.444 63.100 -0.079 0.000 0.780 143 P CB 0.909 32.529 31.700 -0.134 0.000 0.901 144 K N 0.817 121.230 120.400 0.021 0.000 2.443 144 K HA 0.762 5.081 4.320 -0.001 0.000 0.251 144 K C -0.757 175.906 176.600 0.105 0.000 0.972 144 K CA -0.947 55.378 56.287 0.062 0.000 0.833 144 K CB 2.643 35.232 32.500 0.147 0.000 1.317 144 K HN 0.499 nan 8.250 nan 0.000 0.441 145 A N 1.076 123.964 122.820 0.112 0.000 2.354 145 A HA 0.722 5.041 4.320 -0.001 0.000 0.321 145 A C -1.089 176.599 177.584 0.174 0.000 1.125 145 A CA -0.678 51.435 52.037 0.126 0.000 0.799 145 A CB 1.376 20.438 19.000 0.103 0.000 1.293 145 A HN 0.338 nan 8.150 nan 0.000 0.452 146 V N 1.321 121.312 119.914 0.130 0.000 2.444 146 V HA 0.305 4.424 4.120 -0.001 0.000 0.294 146 V C -1.351 174.785 176.094 0.070 0.000 1.022 146 V CA -0.251 62.116 62.300 0.112 0.000 0.850 146 V CB 1.175 33.032 31.823 0.057 0.000 0.992 146 V HN 0.797 nan 8.190 nan 0.000 0.426 147 Y N 5.500 125.740 120.300 -0.101 0.000 2.402 147 Y HA 0.585 5.134 4.550 -0.002 0.000 0.332 147 Y C 0.030 175.833 175.900 -0.160 0.000 0.960 147 Y CA -0.670 57.350 58.100 -0.134 0.000 1.228 147 Y CB 1.215 39.522 38.460 -0.255 0.000 1.120 147 Y HN 0.556 nan 8.280 nan 0.000 0.491 148 I N 5.779 126.389 120.570 0.067 0.000 2.287 148 I HA 0.083 4.252 4.170 -0.001 0.000 0.290 148 I C -0.492 175.728 176.117 0.172 0.000 1.069 148 I CA -0.235 61.109 61.300 0.073 0.000 1.237 148 I CB 0.362 38.425 38.000 0.105 0.000 1.418 148 I HN 0.576 nan 8.210 nan 0.000 0.481 149 D N 4.597 125.115 120.400 0.196 0.000 2.365 149 D HA 0.106 4.745 4.640 -0.001 0.000 0.237 149 D C 0.872 177.230 176.300 0.097 0.000 1.190 149 D CA 0.074 54.213 54.000 0.231 0.000 0.867 149 D CB 1.233 42.126 40.800 0.155 0.000 1.050 149 D HN 0.359 nan 8.370 nan 0.000 0.491 150 T N 2.899 117.528 114.554 0.126 0.000 3.081 150 T HA 0.026 4.375 4.350 -0.001 0.000 0.255 150 T C 0.957 175.690 174.700 0.055 0.000 1.113 150 T CA 0.591 62.738 62.100 0.078 0.000 1.082 150 T CB 0.273 69.215 68.868 0.123 0.000 0.939 150 T HN 0.476 nan 8.240 nan 0.000 0.506 151 E N -0.383 119.869 120.200 0.087 0.000 2.539 151 E HA 0.328 4.677 4.350 -0.001 0.000 0.215 151 E C 1.197 177.839 176.600 0.070 0.000 0.965 151 E CA 0.169 56.618 56.400 0.083 0.000 1.019 151 E CB 1.029 30.800 29.700 0.118 0.000 1.059 151 E HN 0.320 nan 8.360 nan 0.000 0.496 152 G N 2.252 111.088 108.800 0.061 0.000 2.132 152 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.234 152 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.234 152 G C 0.896 175.855 174.900 0.099 0.000 0.989 152 G CA 0.709 45.846 45.100 0.060 0.000 0.676 152 G HN 0.320 nan 8.290 nan 0.000 0.522 153 T N -1.915 112.722 114.554 0.139 0.000 3.163 153 T HA 0.492 4.841 4.350 -0.001 0.000 0.252 153 T C 0.670 175.469 174.700 0.164 0.000 1.056 153 T CA -0.110 62.071 62.100 0.134 0.000 0.947 153 T CB 0.155 69.110 68.868 0.146 0.000 1.016 153 T HN 0.729 nan 8.240 nan 0.000 0.554 154 F N 3.383 123.337 119.950 0.006 0.000 2.495 154 F HA 0.475 5.001 4.527 -0.002 0.000 0.365 154 F C 0.208 176.023 175.800 0.024 0.000 1.090 154 F CA -1.012 56.925 58.000 -0.105 0.000 1.235 154 F CB 0.490 39.248 39.000 -0.404 0.000 1.119 154 F HN -0.111 nan 8.300 nan 0.000 0.562 155 R N 7.440 127.537 120.500 -0.671 0.000 2.467 155 R HA 0.225 4.564 4.340 -0.001 0.000 0.299 155 R C -2.232 173.672 176.300 -0.661 0.000 1.120 155 R CA -1.788 54.004 56.100 -0.513 0.000 0.940 155 R CB 1.221 31.320 30.300 -0.336 0.000 1.161 155 R HN 0.381 nan 8.270 nan 0.000 0.506 156 P HA -0.161 nan 4.420 nan 0.000 0.216 156 P C 0.472 177.683 177.300 -0.149 0.000 1.150 156 P CA 1.264 64.224 63.100 -0.234 0.000 0.837 156 P CB 0.529 32.219 31.700 -0.016 0.000 0.786 157 E N -0.762 119.356 120.200 -0.136 0.000 2.110 157 E HA -0.198 4.152 4.350 -0.001 0.000 0.193 157 E C 2.127 178.672 176.600 -0.092 0.000 0.988 157 E CA 0.951 57.297 56.400 -0.091 0.000 0.804 157 E CB -0.558 29.095 29.700 -0.078 0.000 0.745 157 E HN 0.038 nan 8.360 nan 0.000 0.458 158 R N 0.681 121.093 120.500 -0.146 0.000 2.092 158 R HA -0.013 4.326 4.340 -0.001 0.000 0.231 158 R C 1.914 178.187 176.300 -0.045 0.000 1.119 158 R CA 0.960 56.981 56.100 -0.131 0.000 0.970 158 R CB -0.392 29.732 30.300 -0.295 0.000 0.864 158 R HN 0.140 nan 8.270 nan 0.000 0.440 159 I N 0.316 120.867 120.570 -0.032 0.000 2.179 159 I HA -0.271 3.898 4.170 -0.001 0.000 0.242 159 I C 2.026 178.154 176.117 0.019 0.000 1.088 159 I CA 1.375 62.695 61.300 0.033 0.000 1.357 159 I CB -0.828 37.188 38.000 0.028 0.000 1.051 159 I HN 0.214 nan 8.210 nan 0.000 0.409 160 M N -0.097 119.496 119.600 -0.011 0.000 2.065 160 M HA -0.258 4.221 4.480 -0.001 0.000 0.259 160 M C 2.286 178.578 176.300 -0.014 0.000 1.069 160 M CA 1.709 56.999 55.300 -0.015 0.000 1.110 160 M CB -1.396 31.187 32.600 -0.029 0.000 1.328 160 M HN 0.349 nan 8.290 nan 0.000 0.405 161 Q N 0.063 119.861 119.800 -0.003 0.000 2.096 161 Q HA -0.177 4.162 4.340 -0.001 0.000 0.204 161 Q C 2.056 178.129 176.000 0.121 0.000 0.982 161 Q CA 1.663 57.488 55.803 0.035 0.000 0.850 161 Q CB -0.023 28.753 28.738 0.063 0.000 0.901 161 Q HN 0.484 nan 8.270 nan 0.000 0.422 162 M N -0.296 119.365 119.600 0.101 0.000 2.117 162 M HA -0.156 4.323 4.480 -0.001 0.000 0.262 162 M C 2.308 178.674 176.300 0.111 0.000 1.065 162 M CA 1.425 56.800 55.300 0.125 0.000 1.114 162 M CB -0.266 32.390 32.600 0.093 0.000 1.361 162 M HN 0.348 nan 8.290 nan 0.000 0.408 163 A N 0.308 123.165 122.820 0.061 0.000 1.845 163 A HA -0.161 4.159 4.320 -0.001 0.000 0.215 163 A C 2.013 179.601 177.584 0.006 0.000 1.195 163 A CA 1.528 53.585 52.037 0.033 0.000 0.616 163 A CB -0.640 18.366 19.000 0.011 0.000 0.832 163 A HN 0.378 nan 8.150 nan 0.000 0.443 164 E N 0.035 120.210 120.200 -0.042 0.000 2.065 164 E HA -0.232 4.117 4.350 -0.001 0.000 0.201 164 E C 1.847 178.377 176.600 -0.116 0.000 1.016 164 E CA 1.616 57.947 56.400 -0.115 0.000 0.818 164 E CB -0.742 28.833 29.700 -0.209 0.000 0.749 164 E HN 0.736 nan 8.360 nan 0.000 0.453 165 H N -0.249 118.827 119.070 0.009 0.000 2.489 165 H HA 0.019 4.574 4.556 -0.001 0.000 0.293 165 H C 1.645 176.989 175.328 0.027 0.000 1.066 165 H CA 1.205 57.264 56.048 0.017 0.000 1.305 165 H CB 0.002 29.777 29.762 0.021 0.000 1.386 165 H HN 0.149 nan 8.280 nan 0.000 0.551 166 A N -0.239 122.658 122.820 0.129 0.000 2.251 166 A HA 0.324 4.643 4.320 -0.001 0.000 0.209 166 A C 1.944 179.539 177.584 0.019 0.000 1.187 166 A CA 0.837 52.929 52.037 0.091 0.000 0.823 166 A CB -0.067 18.993 19.000 0.100 0.000 0.846 166 A HN 0.452 nan 8.150 nan 0.000 0.486 167 G N -0.872 107.931 108.800 0.005 0.000 2.143 167 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.249 167 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.249 167 G C 0.074 174.949 174.900 -0.043 0.000 0.981 167 G CA 0.393 45.478 45.100 -0.024 0.000 0.665 167 G HN 0.459 nan 8.290 nan 0.000 0.528 168 I N 0.222 120.769 120.570 -0.039 0.000 2.577 168 I HA 0.347 4.516 4.170 -0.001 0.000 0.305 168 I C 0.127 176.221 176.117 -0.039 0.000 0.986 168 I CA -0.863 60.410 61.300 -0.046 0.000 1.189 168 I CB 1.441 39.416 38.000 -0.043 0.000 1.355 168 I HN 0.058 nan 8.210 nan 0.000 0.476 169 D N 3.300 123.676 120.400 -0.040 0.000 2.338 169 D HA 0.160 4.799 4.640 -0.001 0.000 0.255 169 D C 1.194 177.475 176.300 -0.031 0.000 1.237 169 D CA 0.259 54.236 54.000 -0.038 0.000 0.883 169 D CB 1.431 42.208 40.800 -0.038 0.000 1.087 169 D HN 0.640 nan 8.370 nan 0.000 0.485 170 G N 3.222 112.004 108.800 -0.030 0.000 2.553 170 G HA2 -0.390 3.569 3.960 -0.001 0.000 0.218 170 G HA3 -0.390 3.569 3.960 -0.001 0.000 0.218 170 G C 1.327 176.216 174.900 -0.019 0.000 1.195 170 G CA 0.972 46.060 45.100 -0.021 0.000 0.779 170 G HN 0.547 nan 8.290 nan 0.000 0.577 171 Q N 0.190 119.975 119.800 -0.025 0.000 2.181 171 Q HA -0.067 4.272 4.340 -0.001 0.000 0.205 171 Q C 2.593 178.571 176.000 -0.036 0.000 0.980 171 Q CA 2.035 57.822 55.803 -0.028 0.000 0.862 171 Q CB -0.767 27.953 28.738 -0.030 0.000 0.905 171 Q HN 0.447 nan 8.270 nan 0.000 0.429 172 T N -0.716 113.816 114.554 -0.037 0.000 2.788 172 T HA -0.108 4.241 4.350 -0.001 0.000 0.268 172 T C 1.711 176.382 174.700 -0.047 0.000 1.044 172 T CA 1.381 63.453 62.100 -0.045 0.000 1.139 172 T CB -0.265 68.577 68.868 -0.044 0.000 0.867 172 T HN 0.117 nan 8.240 nan 0.000 0.454 173 V N 1.544 121.441 119.914 -0.028 0.000 2.307 173 V HA -0.089 4.030 4.120 -0.001 0.000 0.245 173 V C 2.496 178.576 176.094 -0.024 0.000 1.045 173 V CA 1.376 63.667 62.300 -0.014 0.000 1.024 173 V CB -0.744 31.091 31.823 0.019 0.000 0.651 173 V HN 0.434 nan 8.190 nan 0.000 0.449 174 L N -0.036 121.179 121.223 -0.014 0.000 2.079 174 L HA -0.211 4.128 4.340 -0.001 0.000 0.210 174 L C 2.300 179.105 176.870 -0.107 0.000 1.081 174 L CA 1.580 56.407 54.840 -0.021 0.000 0.752 174 L CB -0.795 41.265 42.059 0.001 0.000 0.896 174 L HN 0.341 nan 8.230 nan 0.000 0.433 175 D N 0.018 120.351 120.400 -0.112 0.000 2.264 175 D HA -0.117 4.522 4.640 -0.001 0.000 0.208 175 D C 1.058 177.208 176.300 -0.249 0.000 0.966 175 D CA 1.064 54.967 54.000 -0.162 0.000 0.864 175 D CB -0.232 40.502 40.800 -0.111 0.000 0.933 175 D HN 0.418 nan 8.370 nan 0.000 0.499 176 N N -1.006 117.569 118.700 -0.208 0.000 2.275 176 N HA 0.094 4.833 4.740 -0.001 0.000 0.236 176 N C -0.951 174.417 175.510 -0.236 0.000 1.154 176 N CA 0.045 52.958 53.050 -0.229 0.000 0.866 176 N CB 1.142 39.560 38.487 -0.115 0.000 1.093 176 N HN -0.188 nan 8.380 nan 0.000 0.515 177 T N 0.360 114.734 114.554 -0.300 0.000 2.840 177 T HA 0.369 4.718 4.350 -0.001 0.000 0.287 177 T C -0.841 173.663 174.700 -0.327 0.000 0.991 177 T CA -0.470 61.512 62.100 -0.196 0.000 0.964 177 T CB 0.720 69.551 68.868 -0.061 0.000 0.954 177 T HN -0.055 nan 8.240 nan 0.000 0.438 178 F N 2.236 122.119 119.950 -0.111 0.000 2.410 178 F HA 0.566 5.092 4.527 -0.001 0.000 0.349 178 F C 0.295 175.949 175.800 -0.243 0.000 1.117 178 F CA -0.799 57.105 58.000 -0.160 0.000 1.104 178 F CB 1.137 40.061 39.000 -0.127 0.000 1.122 178 F HN 0.171 nan 8.300 nan 0.000 0.483 179 V N 2.882 122.687 119.914 -0.181 0.000 2.555 179 V HA 0.793 4.912 4.120 -0.001 0.000 0.302 179 V C -0.375 175.522 176.094 -0.328 0.000 1.038 179 V CA -0.914 61.162 62.300 -0.374 0.000 0.887 179 V CB 1.607 32.961 31.823 -0.783 0.000 0.991 179 V HN 0.849 nan 8.190 nan 0.000 0.434 180 A N 4.044 126.630 122.820 -0.390 0.000 2.340 180 A HA 0.759 5.079 4.320 -0.001 0.000 0.297 180 A C -0.398 176.922 177.584 -0.440 0.000 1.195 180 A CA -0.771 50.851 52.037 -0.693 0.000 0.769 180 A CB 0.861 19.036 19.000 -1.375 0.000 1.163 180 A HN 0.752 nan 8.150 nan 0.000 0.472 181 R N 2.508 122.850 120.500 -0.265 0.000 2.248 181 R HA 0.549 4.888 4.340 -0.001 0.000 0.337 181 R C -0.089 176.178 176.300 -0.054 0.000 1.085 181 R CA 0.399 56.394 56.100 -0.175 0.000 0.934 181 R CB 0.100 30.282 30.300 -0.196 0.000 1.034 181 R HN 0.800 nan 8.270 nan 0.000 0.465 182 A N 4.696 127.519 122.820 0.005 0.000 2.274 182 A HA 0.341 4.661 4.320 -0.001 0.000 0.309 182 A C -0.663 176.832 177.584 -0.148 0.000 1.226 182 A CA -0.567 51.548 52.037 0.131 0.000 0.853 182 A CB 0.327 19.469 19.000 0.238 0.000 1.146 182 A HN 0.893 nan 8.150 nan 0.000 0.518 183 Y N 1.598 121.951 120.300 0.089 0.000 2.462 183 Y HA 0.115 4.664 4.550 -0.001 0.000 0.261 183 Y C 1.123 177.018 175.900 -0.009 0.000 1.146 183 Y CA 0.622 58.746 58.100 0.041 0.000 1.283 183 Y CB 0.252 38.730 38.460 0.030 0.000 1.090 183 Y HN 0.867 nan 8.280 nan 0.000 0.526 184 N N -2.460 116.278 118.700 0.064 0.000 3.106 184 N HA 0.078 4.817 4.740 -0.001 0.000 0.253 184 N C 0.313 175.728 175.510 -0.159 0.000 1.506 184 N CA 0.150 53.170 53.050 -0.050 0.000 0.876 184 N CB 1.044 39.499 38.487 -0.053 0.000 1.452 184 N HN -0.092 nan 8.380 nan 0.000 0.542 185 S N -0.685 114.821 115.700 -0.322 0.000 2.423 185 S HA -0.131 4.338 4.470 -0.001 0.000 0.231 185 S C 0.794 175.185 174.600 -0.348 0.000 1.014 185 S CA 1.196 59.050 58.200 -0.577 0.000 0.965 185 S CB -0.381 62.078 63.200 -1.235 0.000 0.785 185 S HN 0.507 nan 8.310 nan 0.000 0.495 186 D N 1.846 122.114 120.400 -0.219 0.000 2.097 186 D HA -0.014 4.625 4.640 -0.001 0.000 0.195 186 D C 2.014 178.202 176.300 -0.186 0.000 0.989 186 D CA 1.354 55.262 54.000 -0.153 0.000 0.827 186 D CB -0.324 40.411 40.800 -0.109 0.000 0.966 186 D HN 0.450 nan 8.370 nan 0.000 0.456 187 M N 0.392 119.871 119.600 -0.203 0.000 2.132 187 M HA -0.161 4.318 4.480 -0.001 0.000 0.263 187 M C 2.360 178.481 176.300 -0.298 0.000 1.065 187 M CA 1.113 56.198 55.300 -0.357 0.000 1.122 187 M CB -0.254 32.210 32.600 -0.226 0.000 1.365 187 M HN -0.021 nan 8.290 nan 0.000 0.411 188 Q N 0.823 120.566 119.800 -0.095 0.000 2.030 188 Q HA -0.219 4.120 4.340 -0.001 0.000 0.204 188 Q C 1.992 177.988 176.000 -0.006 0.000 0.986 188 Q CA 1.867 57.688 55.803 0.029 0.000 0.843 188 Q CB -0.058 28.644 28.738 -0.060 0.000 0.904 188 Q HN 0.516 nan 8.270 nan 0.000 0.420 189 M N -0.195 119.314 119.600 -0.150 0.000 2.132 189 M HA -0.153 4.326 4.480 -0.001 0.000 0.263 189 M C 2.179 178.504 176.300 0.041 0.000 1.065 189 M CA 0.786 56.053 55.300 -0.054 0.000 1.122 189 M CB -0.197 32.376 32.600 -0.046 0.000 1.365 189 M HN 0.288 nan 8.290 nan 0.000 0.411 190 L N 0.091 121.272 121.223 -0.071 0.000 2.046 190 L HA -0.112 4.227 4.340 -0.001 0.000 0.208 190 L C 2.004 178.871 176.870 -0.004 0.000 1.077 190 L CA 1.927 56.713 54.840 -0.090 0.000 0.747 190 L CB -0.760 41.163 42.059 -0.227 0.000 0.896 190 L HN 0.169 nan 8.230 nan 0.000 0.432 191 F N -0.462 119.509 119.950 0.035 0.000 2.095 191 F HA -0.272 4.254 4.527 -0.001 0.000 0.298 191 F C 2.496 178.328 175.800 0.052 0.000 1.104 191 F CA 0.854 58.873 58.000 0.032 0.000 1.232 191 F CB -0.593 38.426 39.000 0.032 0.000 0.987 191 F HN 0.232 nan 8.300 nan 0.000 0.475 192 A N 0.098 123.099 122.820 0.301 0.000 1.940 192 A HA -0.226 4.093 4.320 -0.001 0.000 0.219 192 A C 1.934 179.623 177.584 0.175 0.000 1.176 192 A CA 1.904 54.086 52.037 0.241 0.000 0.631 192 A CB -0.716 18.484 19.000 0.333 0.000 0.814 192 A HN 0.455 nan 8.150 nan 0.000 0.446 193 E N -0.437 119.855 120.200 0.153 0.000 2.208 193 E HA -0.092 4.257 4.350 -0.001 0.000 0.193 193 E C 1.566 178.218 176.600 0.086 0.000 0.988 193 E CA 0.905 57.369 56.400 0.106 0.000 0.828 193 E CB -0.047 29.700 29.700 0.078 0.000 0.763 193 E HN 0.550 nan 8.360 nan 0.000 0.478 194 K N 0.376 120.833 120.400 0.095 0.000 2.444 194 K HA 0.103 4.422 4.320 -0.001 0.000 0.193 194 K C 1.633 178.242 176.600 0.015 0.000 1.024 194 K CA 0.056 56.379 56.287 0.060 0.000 1.077 194 K CB 0.258 32.814 32.500 0.092 0.000 0.833 194 K HN 0.138 nan 8.250 nan 0.000 0.517 195 I N 1.463 122.055 120.570 0.037 0.000 2.454 195 I HA -0.263 3.906 4.170 -0.001 0.000 0.254 195 I C 1.860 177.920 176.117 -0.095 0.000 1.156 195 I CA 1.292 62.573 61.300 -0.031 0.000 1.433 195 I CB -0.182 37.843 38.000 0.042 0.000 1.082 195 I HN 0.245 nan 8.210 nan 0.000 0.432 196 E N 0.816 121.017 120.200 0.001 0.000 2.110 196 E HA -0.231 4.118 4.350 -0.001 0.000 0.193 196 E C 1.558 178.077 176.600 -0.134 0.000 0.988 196 E CA 1.287 57.662 56.400 -0.041 0.000 0.804 196 E CB -0.102 29.669 29.700 0.118 0.000 0.745 196 E HN 0.519 nan 8.360 nan 0.000 0.458 197 D N 0.811 121.153 120.400 -0.098 0.000 2.144 197 D HA -0.121 4.518 4.640 -0.001 0.000 0.200 197 D C 2.079 178.279 176.300 -0.167 0.000 0.978 197 D CA 0.706 54.642 54.000 -0.107 0.000 0.833 197 D CB -0.226 40.531 40.800 -0.072 0.000 0.961 197 D HN 0.170 nan 8.370 nan 0.000 0.470 198 L N 0.402 121.482 121.223 -0.238 0.000 2.131 198 L HA -0.105 4.234 4.340 -0.001 0.000 0.210 198 L C 2.429 179.137 176.870 -0.270 0.000 1.092 198 L CA 0.657 55.296 54.840 -0.336 0.000 0.759 198 L CB -0.224 41.509 42.059 -0.542 0.000 0.903 198 L HN 0.027 nan 8.230 nan 0.000 0.435 199 I N -0.687 119.703 120.570 -0.300 0.000 2.286 199 I HA -0.278 3.891 4.170 -0.001 0.000 0.245 199 I C 2.653 178.639 176.117 -0.217 0.000 1.104 199 I CA 1.080 62.187 61.300 -0.320 0.000 1.397 199 I CB -0.324 37.315 38.000 -0.601 0.000 1.072 199 I HN 0.361 nan 8.210 nan 0.000 0.417 200 Q N 1.499 121.189 119.800 -0.183 0.000 2.234 200 Q HA -0.224 4.115 4.340 -0.001 0.000 0.206 200 Q C 1.351 177.297 176.000 -0.088 0.000 0.980 200 Q CA 1.451 57.187 55.803 -0.111 0.000 0.869 200 Q CB 0.054 28.744 28.738 -0.080 0.000 0.912 200 Q HN 0.555 nan 8.270 nan 0.000 0.436 201 E N -1.180 118.960 120.200 -0.100 0.000 2.494 201 E HA 0.080 4.429 4.350 -0.001 0.000 0.193 201 E C 0.559 177.125 176.600 -0.056 0.000 1.074 201 E CA 0.294 56.652 56.400 -0.070 0.000 0.867 201 E CB 0.330 29.984 29.700 -0.076 0.000 0.924 201 E HN 0.600 nan 8.360 nan 0.000 0.502 202 G N 1.743 110.499 108.800 -0.072 0.000 2.141 202 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.231 202 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.231 202 G C -0.185 174.688 174.900 -0.045 0.000 0.984 202 G CA -0.478 44.589 45.100 -0.056 0.000 0.660 202 G HN 0.198 nan 8.290 nan 0.000 0.525 203 N N 0.842 119.508 118.700 -0.057 0.000 2.419 203 N HA 0.227 4.966 4.740 -0.001 0.000 0.264 203 N C -0.309 175.166 175.510 -0.058 0.000 1.031 203 N CA -0.456 52.589 53.050 -0.008 0.000 0.951 203 N CB 1.051 39.558 38.487 0.033 0.000 1.101 203 N HN 0.210 nan 8.380 nan 0.000 0.488 204 N N 3.645 122.324 118.700 -0.034 0.000 2.819 204 N HA 0.032 4.771 4.740 -0.001 0.000 0.284 204 N C -0.413 175.081 175.510 -0.027 0.000 1.196 204 N CA -0.278 52.737 53.050 -0.058 0.000 1.114 204 N CB -0.213 38.234 38.487 -0.066 0.000 1.437 204 N HN 0.403 nan 8.380 nan 0.000 0.518 205 I N 2.396 122.937 120.570 -0.049 0.000 2.578 205 I HA -0.022 4.147 4.170 -0.001 0.000 0.286 205 I C 1.241 177.401 176.117 0.071 0.000 1.126 205 I CA 0.402 61.705 61.300 0.006 0.000 1.380 205 I CB 0.430 38.392 38.000 -0.062 0.000 1.408 205 I HN 0.317 nan 8.210 nan 0.000 0.532 206 K N 4.771 125.245 120.400 0.123 0.000 2.402 206 K HA 0.290 4.609 4.320 -0.001 0.000 0.203 206 K C -0.306 176.493 176.600 0.332 0.000 1.077 206 K CA -0.117 56.325 56.287 0.259 0.000 1.051 206 K CB 0.845 33.438 32.500 0.156 0.000 0.907 206 K HN 0.442 nan 8.250 nan 0.000 0.554 207 L N 0.370 121.713 121.223 0.200 0.000 2.464 207 L HA 0.446 4.785 4.340 -0.001 0.000 0.266 207 L C -1.615 175.310 176.870 0.092 0.000 0.965 207 L CA -0.742 54.188 54.840 0.150 0.000 0.833 207 L CB 2.228 44.374 42.059 0.145 0.000 1.296 207 L HN -0.273 nan 8.230 nan 0.000 0.405 208 V N 5.409 125.356 119.914 0.054 0.000 2.531 208 V HA 0.640 4.759 4.120 -0.001 0.000 0.301 208 V C -0.719 175.356 176.094 -0.031 0.000 1.034 208 V CA -0.636 61.679 62.300 0.026 0.000 0.865 208 V CB 2.039 33.890 31.823 0.047 0.000 0.995 208 V HN 0.543 nan 8.190 nan 0.000 0.424 209 V N 6.192 126.045 119.914 -0.102 0.000 2.495 209 V HA 0.567 4.686 4.120 -0.001 0.000 0.298 209 V C -0.743 175.235 176.094 -0.193 0.000 1.031 209 V CA -0.467 61.696 62.300 -0.229 0.000 0.871 209 V CB 1.944 33.426 31.823 -0.568 0.000 0.988 209 V HN 0.724 nan 8.190 nan 0.000 0.432 210 I N 4.136 124.647 120.570 -0.099 0.000 2.437 210 I HA 0.457 4.626 4.170 -0.001 0.000 0.279 210 I C -0.694 175.435 176.117 0.021 0.000 1.028 210 I CA -0.030 61.281 61.300 0.017 0.000 1.142 210 I CB 1.436 39.510 38.000 0.123 0.000 1.266 210 I HN 0.503 nan 8.210 nan 0.000 0.461 211 D N 4.084 124.496 120.400 0.020 0.000 2.421 211 D HA 0.351 4.990 4.640 -0.001 0.000 0.254 211 D C -0.674 175.733 176.300 0.178 0.000 1.238 211 D CA -0.145 53.915 54.000 0.101 0.000 0.919 211 D CB 1.375 42.224 40.800 0.081 0.000 1.152 211 D HN 0.329 nan 8.370 nan 0.000 0.552 212 S N 2.995 118.798 115.700 0.172 0.000 2.617 212 S HA 0.294 4.763 4.470 -0.001 0.000 0.283 212 S C 0.960 175.681 174.600 0.201 0.000 1.189 212 S CA -0.739 57.565 58.200 0.173 0.000 1.036 212 S CB 1.167 64.470 63.200 0.173 0.000 1.014 212 S HN 0.472 nan 8.310 nan 0.000 0.522 213 L N 3.913 125.256 121.223 0.200 0.000 2.109 213 L HA 0.110 4.449 4.340 -0.001 0.000 0.207 213 L C 2.194 179.249 176.870 0.310 0.000 1.086 213 L CA 2.589 57.577 54.840 0.245 0.000 0.760 213 L CB -0.634 41.521 42.059 0.160 0.000 0.910 213 L HN 0.976 nan 8.230 nan 0.000 0.437 214 T N -5.074 109.634 114.554 0.257 0.000 2.985 214 T HA 0.081 4.430 4.350 -0.001 0.000 0.254 214 T C 1.847 176.735 174.700 0.314 0.000 1.021 214 T CA 0.419 62.698 62.100 0.298 0.000 0.957 214 T CB -0.440 68.527 68.868 0.166 0.000 1.047 214 T HN 0.397 nan 8.240 nan 0.000 0.511 215 S N 2.891 118.732 115.700 0.236 0.000 2.374 215 S HA -0.250 4.219 4.470 -0.001 0.000 0.227 215 S C 2.291 176.991 174.600 0.166 0.000 1.037 215 S CA 2.080 60.390 58.200 0.183 0.000 1.024 215 S CB -1.742 61.547 63.200 0.148 0.000 0.861 215 S HN 0.790 nan 8.310 nan 0.000 0.456 216 T N -0.318 114.326 114.554 0.150 0.000 2.708 216 T HA -0.028 4.321 4.350 -0.001 0.000 0.266 216 T C 1.532 176.246 174.700 0.022 0.000 1.037 216 T CA 1.165 63.278 62.100 0.022 0.000 1.146 216 T CB -1.048 67.749 68.868 -0.119 0.000 0.865 216 T HN 0.358 nan 8.240 nan 0.000 0.435 217 F N 2.906 122.936 119.950 0.135 0.000 2.134 217 F HA 0.023 4.549 4.527 -0.002 0.000 0.299 217 F C 2.870 178.805 175.800 0.226 0.000 1.097 217 F CA 1.564 59.700 58.000 0.225 0.000 1.264 217 F CB -0.488 38.619 39.000 0.177 0.000 1.001 217 F HN 0.214 nan 8.300 nan 0.000 0.479 218 R N 0.580 121.282 120.500 0.338 0.000 2.096 218 R HA -0.136 4.203 4.340 -0.001 0.000 0.235 218 R C 1.604 177.996 176.300 0.152 0.000 1.127 218 R CA 1.875 58.111 56.100 0.225 0.000 0.968 218 R CB -0.759 29.644 30.300 0.172 0.000 0.861 218 R HN 0.201 nan 8.270 nan 0.000 0.440 219 N N 0.906 119.671 118.700 0.108 0.000 2.331 219 N HA -0.105 4.635 4.740 -0.001 0.000 0.180 219 N C 1.214 176.713 175.510 -0.018 0.000 1.019 219 N CA 1.401 54.478 53.050 0.045 0.000 0.881 219 N CB 0.045 38.551 38.487 0.032 0.000 0.972 219 N HN 0.551 nan 8.380 nan 0.000 0.435 220 E N -0.586 119.575 120.200 -0.065 0.000 2.190 220 E HA -0.021 4.328 4.350 -0.001 0.000 0.191 220 E C -0.117 176.202 176.600 -0.470 0.000 0.978 220 E CA 0.569 56.786 56.400 -0.304 0.000 0.839 220 E CB 0.104 29.524 29.700 -0.466 0.000 0.787 220 E HN 0.371 nan 8.360 nan 0.000 0.473 221 Y N 1.062 121.399 120.300 0.061 0.000 2.635 221 Y HA 0.115 4.664 4.550 -0.002 0.000 0.373 221 Y C 1.404 177.342 175.900 0.062 0.000 1.000 221 Y CA -0.432 57.708 58.100 0.067 0.000 1.219 221 Y CB 0.161 38.679 38.460 0.097 0.000 1.294 221 Y HN 0.039 nan 8.280 nan 0.000 0.612 222 T N -2.443 112.175 114.554 0.107 0.000 2.639 222 T HA -0.045 4.304 4.350 -0.001 0.000 0.261 222 T C 1.569 176.322 174.700 0.088 0.000 1.053 222 T CA 0.650 62.803 62.100 0.088 0.000 1.158 222 T CB -0.761 68.135 68.868 0.047 0.000 0.863 222 T HN 0.545 nan 8.240 nan 0.000 0.413 223 G N 1.944 110.788 108.800 0.073 0.000 2.101 223 G HA2 0.058 4.018 3.960 -0.001 0.000 0.262 223 G HA3 0.058 4.018 3.960 -0.001 0.000 0.262 223 G C 0.567 175.515 174.900 0.080 0.000 1.041 223 G CA -0.479 44.661 45.100 0.066 0.000 1.002 223 G HN 0.535 nan 8.290 nan 0.000 0.403 224 R N 2.314 122.853 120.500 0.064 0.000 2.395 224 R HA -0.033 4.306 4.340 -0.001 0.000 0.202 224 R C 1.950 178.283 176.300 0.055 0.000 1.088 224 R CA 0.559 56.695 56.100 0.060 0.000 1.090 224 R CB 0.212 30.539 30.300 0.046 0.000 0.876 224 R HN 0.530 nan 8.270 nan 0.000 0.477 225 G N 0.195 109.031 108.800 0.060 0.000 3.233 225 G HA2 -0.050 3.909 3.960 -0.001 0.000 0.234 225 G HA3 -0.050 3.909 3.960 -0.001 0.000 0.234 225 G C 0.907 175.847 174.900 0.066 0.000 1.137 225 G CA -0.195 44.937 45.100 0.053 0.000 0.763 225 G HN 0.141 nan 8.290 nan 0.000 0.549 226 K N 0.231 120.685 120.400 0.090 0.000 2.564 226 K HA 0.251 4.570 4.320 -0.001 0.000 0.201 226 K C 1.484 178.145 176.600 0.100 0.000 1.086 226 K CA -0.316 56.043 56.287 0.120 0.000 1.062 226 K CB 0.286 32.907 32.500 0.201 0.000 0.849 226 K HN 0.101 nan 8.250 nan 0.000 0.529 227 L N 1.261 122.526 121.223 0.070 0.000 2.042 227 L HA -0.058 4.281 4.340 -0.001 0.000 0.210 227 L C 2.026 178.893 176.870 -0.004 0.000 1.076 227 L CA 2.318 57.183 54.840 0.043 0.000 0.749 227 L CB -0.520 41.563 42.059 0.040 0.000 0.893 227 L HN 0.236 nan 8.230 nan 0.000 0.432 228 A N -0.961 121.860 122.820 0.002 0.000 1.908 228 A HA -0.230 4.089 4.320 -0.001 0.000 0.218 228 A C 2.283 179.833 177.584 -0.057 0.000 1.181 228 A CA 1.738 53.767 52.037 -0.013 0.000 0.627 228 A CB -0.734 18.268 19.000 0.004 0.000 0.818 228 A HN 0.535 nan 8.150 nan 0.000 0.445 229 E N -0.173 119.985 120.200 -0.070 0.000 2.070 229 E HA -0.232 4.117 4.350 -0.001 0.000 0.197 229 E C 2.241 178.616 176.600 -0.376 0.000 1.004 229 E CA 1.404 57.714 56.400 -0.150 0.000 0.805 229 E CB -0.278 29.384 29.700 -0.063 0.000 0.744 229 E HN 0.636 nan 8.360 nan 0.000 0.451 230 R N 0.006 120.228 120.500 -0.463 0.000 2.070 230 R HA -0.126 4.213 4.340 -0.001 0.000 0.233 230 R C 2.409 178.577 176.300 -0.221 0.000 1.137 230 R CA 1.404 57.201 56.100 -0.504 0.000 0.945 230 R CB -0.020 30.168 30.300 -0.187 0.000 0.845 230 R HN 0.126 nan 8.270 nan 0.000 0.430 231 Q N 0.295 120.015 119.800 -0.134 0.000 2.181 231 Q HA -0.246 4.093 4.340 -0.001 0.000 0.205 231 Q C 1.967 177.917 176.000 -0.083 0.000 0.980 231 Q CA 1.456 57.203 55.803 -0.092 0.000 0.862 231 Q CB -0.197 28.520 28.738 -0.035 0.000 0.905 231 Q HN 0.519 nan 8.270 nan 0.000 0.429 232 Q N 0.999 120.752 119.800 -0.079 0.000 2.046 232 Q HA -0.158 4.181 4.340 -0.001 0.000 0.200 232 Q C 2.007 177.991 176.000 -0.027 0.000 0.975 232 Q CA 1.330 57.105 55.803 -0.046 0.000 0.836 232 Q CB 0.009 28.724 28.738 -0.038 0.000 0.896 232 Q HN 0.230 nan 8.270 nan 0.000 0.428 233 K N 0.022 120.404 120.400 -0.030 0.000 2.026 233 K HA -0.164 4.156 4.320 -0.001 0.000 0.208 233 K C 2.262 178.918 176.600 0.094 0.000 1.048 233 K CA 1.096 57.435 56.287 0.087 0.000 0.929 233 K CB -0.197 32.404 32.500 0.168 0.000 0.713 233 K HN 0.180 nan 8.250 nan 0.000 0.439 234 L N 0.866 122.012 121.223 -0.128 0.000 2.127 234 L HA -0.077 4.262 4.340 -0.001 0.000 0.211 234 L C 2.041 178.821 176.870 -0.150 0.000 1.089 234 L CA 2.162 56.733 54.840 -0.449 0.000 0.757 234 L CB -0.967 40.720 42.059 -0.620 0.000 0.899 234 L HN 0.325 nan 8.230 nan 0.000 0.434 235 G N -1.121 107.634 108.800 -0.076 0.000 2.402 235 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.216 235 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.216 235 G C 1.721 176.624 174.900 0.005 0.000 1.162 235 G CA 0.474 45.555 45.100 -0.033 0.000 0.777 235 G HN 0.365 nan 8.290 nan 0.000 0.539 236 R N -0.639 119.885 120.500 0.039 0.000 2.096 236 R HA -0.056 4.284 4.340 -0.001 0.000 0.235 236 R C 2.224 178.593 176.300 0.115 0.000 1.127 236 R CA 1.145 57.284 56.100 0.066 0.000 0.968 236 R CB -0.692 29.657 30.300 0.081 0.000 0.861 236 R HN 0.556 nan 8.270 nan 0.000 0.440 237 H N 0.355 119.446 119.070 0.034 0.000 2.321 237 H HA -0.077 4.478 4.556 -0.002 0.000 0.300 237 H C 1.968 177.308 175.328 0.020 0.000 1.087 237 H CA 1.333 57.419 56.048 0.062 0.000 1.319 237 H CB 0.291 30.125 29.762 0.120 0.000 1.379 237 H HN 0.031 nan 8.280 nan 0.000 0.501 238 M N 0.606 120.159 119.600 -0.078 0.000 2.117 238 M HA -0.102 4.377 4.480 -0.001 0.000 0.262 238 M C 2.771 179.011 176.300 -0.101 0.000 1.065 238 M CA 1.237 56.449 55.300 -0.146 0.000 1.114 238 M CB -1.358 31.187 32.600 -0.091 0.000 1.361 238 M HN 0.367 nan 8.290 nan 0.000 0.408 239 A N 0.017 122.806 122.820 -0.051 0.000 1.908 239 A HA -0.151 4.168 4.320 -0.001 0.000 0.218 239 A C 2.377 179.933 177.584 -0.045 0.000 1.181 239 A CA 2.374 54.386 52.037 -0.042 0.000 0.627 239 A CB -1.218 17.769 19.000 -0.020 0.000 0.818 239 A HN 0.489 nan 8.150 nan 0.000 0.445 240 T N 0.515 115.054 114.554 -0.024 0.000 2.720 240 T HA -0.103 4.246 4.350 -0.001 0.000 0.268 240 T C 1.795 176.468 174.700 -0.046 0.000 1.037 240 T CA 1.523 63.616 62.100 -0.011 0.000 1.144 240 T CB -0.391 68.513 68.868 0.060 0.000 0.864 240 T HN 0.379 nan 8.240 nan 0.000 0.444 241 L N 0.609 121.771 121.223 -0.102 0.000 2.056 241 L HA -0.089 4.250 4.340 -0.001 0.000 0.207 241 L C 2.418 179.241 176.870 -0.078 0.000 1.078 241 L CA 1.358 56.134 54.840 -0.107 0.000 0.749 241 L CB -0.602 41.338 42.059 -0.198 0.000 0.901 241 L HN 0.296 nan 8.230 nan 0.000 0.433 242 N N -0.192 118.459 118.700 -0.082 0.000 2.188 242 N HA -0.207 4.532 4.740 -0.001 0.000 0.184 242 N C 1.843 177.303 175.510 -0.083 0.000 1.018 242 N CA 0.962 53.969 53.050 -0.072 0.000 0.858 242 N CB 0.042 38.489 38.487 -0.067 0.000 0.989 242 N HN 0.199 nan 8.380 nan 0.000 0.426 243 K N 0.759 121.102 120.400 -0.095 0.000 2.057 243 K HA -0.105 4.214 4.320 -0.001 0.000 0.206 243 K C 1.961 178.433 176.600 -0.213 0.000 1.050 243 K CA 0.814 57.021 56.287 -0.134 0.000 0.935 243 K CB -0.071 32.357 32.500 -0.120 0.000 0.715 243 K HN 0.125 nan 8.250 nan 0.000 0.439 244 L N 0.346 121.464 121.223 -0.176 0.000 2.083 244 L HA 0.010 4.349 4.340 -0.001 0.000 0.209 244 L C 2.102 178.906 176.870 -0.110 0.000 1.083 244 L CA 2.053 56.768 54.840 -0.208 0.000 0.752 244 L CB -0.873 41.209 42.059 0.038 0.000 0.899 244 L HN 0.105 nan 8.230 nan 0.000 0.433 245 A N -0.244 122.545 122.820 -0.051 0.000 1.902 245 A HA -0.173 4.146 4.320 -0.001 0.000 0.217 245 A C 1.953 179.517 177.584 -0.034 0.000 1.181 245 A CA 1.822 53.851 52.037 -0.013 0.000 0.623 245 A CB -0.835 18.146 19.000 -0.031 0.000 0.818 245 A HN 0.578 nan 8.150 nan 0.000 0.443 246 D N -0.108 120.241 120.400 -0.085 0.000 2.077 246 D HA -0.086 4.554 4.640 -0.001 0.000 0.196 246 D C 1.844 178.085 176.300 -0.098 0.000 0.986 246 D CA 1.017 54.970 54.000 -0.079 0.000 0.829 246 D CB -0.544 40.201 40.800 -0.090 0.000 0.983 246 D HN 0.239 nan 8.370 nan 0.000 0.453 247 L N -0.127 120.953 121.223 -0.239 0.000 2.042 247 L HA -0.108 4.231 4.340 -0.001 0.000 0.210 247 L C 1.978 178.760 176.870 -0.147 0.000 1.076 247 L CA 1.441 56.091 54.840 -0.317 0.000 0.749 247 L CB -0.722 40.942 42.059 -0.658 0.000 0.893 247 L HN 0.070 nan 8.230 nan 0.000 0.432 248 F N -1.631 118.337 119.950 0.029 0.000 2.660 248 F HA 0.175 4.702 4.527 -0.001 0.000 0.302 248 F C 0.957 176.810 175.800 0.089 0.000 1.103 248 F CA -0.524 57.502 58.000 0.043 0.000 1.340 248 F CB -0.162 38.857 39.000 0.033 0.000 1.048 248 F HN 0.074 nan 8.300 nan 0.000 0.551 249 N N 1.671 120.504 118.700 0.222 0.000 2.699 249 N HA -0.230 4.509 4.740 -0.001 0.000 0.256 249 N C -0.663 175.066 175.510 0.364 0.000 0.993 249 N CA 0.706 53.897 53.050 0.235 0.000 0.759 249 N CB -1.194 37.455 38.487 0.269 0.000 0.906 249 N HN 0.467 nan 8.380 nan 0.000 0.541 250 C N -1.913 117.529 119.300 0.237 0.000 2.779 250 C HA 0.865 5.325 4.460 -0.001 0.000 0.314 250 C C 0.919 175.905 174.990 -0.007 0.000 1.231 250 C CA -0.892 58.279 59.018 0.256 0.000 1.652 250 C CB 1.222 29.134 27.740 0.286 0.000 2.198 250 C HN 0.424 nan 8.230 nan 0.000 0.483 251 V N 1.837 121.682 119.914 -0.115 0.000 2.546 251 V HA 0.740 4.859 4.120 -0.001 0.000 0.284 251 V C -0.361 175.701 176.094 -0.053 0.000 1.050 251 V CA 0.114 62.297 62.300 -0.194 0.000 0.981 251 V CB 1.070 32.700 31.823 -0.321 0.000 0.990 251 V HN 0.897 nan 8.190 nan 0.000 0.474 252 V N 6.983 126.868 119.914 -0.049 0.000 2.448 252 V HA 0.522 4.642 4.120 -0.001 0.000 0.295 252 V C -0.016 176.071 176.094 -0.013 0.000 1.025 252 V CA -0.455 61.834 62.300 -0.018 0.000 0.859 252 V CB 1.377 33.190 31.823 -0.018 0.000 0.988 252 V HN 0.869 nan 8.190 nan 0.000 0.431 253 L N 5.999 127.221 121.223 -0.002 0.000 2.346 253 L HA 0.881 5.220 4.340 -0.001 0.000 0.274 253 L C -0.592 176.297 176.870 0.033 0.000 1.007 253 L CA -0.987 53.877 54.840 0.040 0.000 0.818 253 L CB 2.090 44.180 42.059 0.051 0.000 1.284 253 L HN 0.554 nan 8.230 nan 0.000 0.424 254 V N -1.243 118.721 119.914 0.083 0.000 2.925 254 V HA 0.805 4.924 4.120 -0.001 0.000 0.311 254 V C -0.229 175.952 176.094 0.145 0.000 1.104 254 V CA -0.496 61.852 62.300 0.080 0.000 0.954 254 V CB 1.807 33.662 31.823 0.053 0.000 1.022 254 V HN 0.840 nan 8.190 nan 0.000 0.427 255 T N 0.606 115.243 114.554 0.140 0.000 2.925 255 T HA 0.722 5.071 4.350 -0.001 0.000 0.285 255 T C -0.551 174.248 174.700 0.165 0.000 1.021 255 T CA -0.533 61.675 62.100 0.180 0.000 1.042 255 T CB 1.777 70.744 68.868 0.164 0.000 1.037 255 T HN 0.973 nan 8.240 nan 0.000 0.481 256 N N 0.494 119.302 118.700 0.179 0.000 2.329 256 N HA 0.315 5.054 4.740 -0.001 0.000 0.282 256 N C -1.132 174.487 175.510 0.183 0.000 1.198 256 N CA -0.594 52.554 53.050 0.163 0.000 0.790 256 N CB 2.560 41.127 38.487 0.134 0.000 1.579 256 N HN 0.789 nan 8.380 nan 0.000 0.475 257 Q N -0.157 119.746 119.800 0.171 0.000 2.169 257 Q HA 0.645 4.984 4.340 -0.001 0.000 0.234 257 Q C -0.284 175.823 176.000 0.179 0.000 0.980 257 Q CA -1.067 54.841 55.803 0.174 0.000 0.941 257 Q CB 1.662 30.494 28.738 0.156 0.000 1.199 257 Q HN 0.472 nan 8.270 nan 0.000 0.496 258 V N -2.726 117.289 119.914 0.169 0.000 3.001 258 V HA 0.801 4.920 4.120 -0.001 0.000 0.314 258 V C -0.647 175.511 176.094 0.107 0.000 1.099 258 V CA -0.657 61.736 62.300 0.155 0.000 0.989 258 V CB 2.076 33.990 31.823 0.151 0.000 1.040 258 V HN 0.690 nan 8.190 nan 0.000 0.434 259 S N 0.687 116.436 115.700 0.080 0.000 2.599 259 S HA 0.813 5.282 4.470 -0.001 0.000 0.294 259 S C 0.997 175.611 174.600 0.024 0.000 1.094 259 S CA -0.007 58.225 58.200 0.054 0.000 0.931 259 S CB 1.814 65.044 63.200 0.050 0.000 1.093 259 S HN 1.407 nan 8.310 nan 0.000 0.488 260 A N 1.666 124.496 122.820 0.016 0.000 1.855 260 A HA 0.074 4.393 4.320 -0.001 0.000 0.215 260 A C 1.232 178.810 177.584 -0.010 0.000 1.191 260 A CA 1.377 53.411 52.037 -0.004 0.000 0.613 260 A CB -0.695 18.307 19.000 0.003 0.000 0.829 260 A HN 0.704 nan 8.150 nan 0.000 0.442 270 E N 0.054 120.099 120.200 -0.257 0.000 2.412 270 E HA 0.687 5.036 4.350 -0.001 0.000 0.255 270 E C -0.382 176.072 176.600 -0.243 0.000 0.933 270 E CA -0.441 55.836 56.400 -0.206 0.000 0.823 270 E CB 0.779 30.375 29.700 -0.175 0.000 1.352 270 E HN 0.509 nan 8.360 nan 0.000 0.406 271 Q N -0.581 119.194 119.800 -0.043 0.000 2.418 271 Q HA 0.787 5.126 4.340 -0.001 0.000 0.282 271 Q C -1.420 174.749 176.000 0.281 0.000 1.044 271 Q CA -1.394 54.519 55.803 0.183 0.000 0.813 271 Q CB 1.677 30.482 28.738 0.110 0.000 1.428 271 Q HN 0.524 nan 8.270 nan 0.000 0.402 272 A N 2.760 125.821 122.820 0.402 0.000 2.462 272 A HA 0.465 4.784 4.320 -0.001 0.000 0.243 272 A C 0.461 178.127 177.584 0.137 0.000 1.076 272 A CA -0.617 51.572 52.037 0.253 0.000 0.773 272 A CB -0.195 18.896 19.000 0.152 0.000 1.010 272 A HN 0.732 nan 8.150 nan 0.000 0.493 273 I N -0.848 119.792 120.570 0.115 0.000 3.156 273 I HA 0.717 4.886 4.170 -0.001 0.000 0.306 273 I C 1.054 177.197 176.117 0.043 0.000 1.048 273 I CA 0.115 61.459 61.300 0.074 0.000 1.207 273 I CB 0.797 38.851 38.000 0.090 0.000 1.456 273 I HN 1.155 nan 8.210 nan 0.000 0.616 274 G N 0.806 109.616 108.800 0.016 0.000 2.201 274 G HA2 0.094 4.053 3.960 -0.001 0.000 0.212 274 G HA3 0.094 4.053 3.960 -0.001 0.000 0.212 274 G C 0.808 175.675 174.900 -0.055 0.000 0.994 274 G CA -0.014 45.072 45.100 -0.024 0.000 0.644 274 G HN 2.121 nan 8.290 nan 0.000 0.508 275 G N -0.288 108.468 108.800 -0.073 0.000 2.598 275 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.269 275 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.269 275 G C 0.500 175.309 174.900 -0.151 0.000 1.289 275 G CA 1.049 46.052 45.100 -0.161 0.000 0.926 275 G HN 1.182 nan 8.290 nan 0.000 0.567 276 H N -0.981 118.058 119.070 -0.051 0.000 2.353 276 H HA -0.026 4.529 4.556 -0.002 0.000 0.300 276 H C 2.707 177.993 175.328 -0.070 0.000 1.090 276 H CA 1.488 57.473 56.048 -0.105 0.000 1.327 276 H CB -0.012 29.733 29.762 -0.028 0.000 1.383 276 H HN 0.358 nan 8.280 nan 0.000 0.508 277 I N 0.250 120.889 120.570 0.116 0.000 2.208 277 I HA -0.240 3.929 4.170 -0.001 0.000 0.245 277 I C 1.977 178.108 176.117 0.022 0.000 1.097 277 I CA 0.989 62.339 61.300 0.084 0.000 1.363 277 I CB -0.142 37.866 38.000 0.013 0.000 1.051 277 I HN 0.046 nan 8.210 nan 0.000 0.413 278 V N 0.648 120.544 119.914 -0.029 0.000 2.358 278 V HA -0.155 3.964 4.120 -0.001 0.000 0.246 278 V C 2.559 178.617 176.094 -0.061 0.000 1.047 278 V CA 1.825 64.095 62.300 -0.051 0.000 1.035 278 V CB -1.677 30.113 31.823 -0.054 0.000 0.658 278 V HN 0.578 nan 8.190 nan 0.000 0.452 279 G N -0.770 107.979 108.800 -0.085 0.000 2.446 279 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.217 279 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.217 279 G C 1.428 176.241 174.900 -0.144 0.000 1.168 279 G CA 1.038 46.054 45.100 -0.140 0.000 0.771 279 G HN 0.557 nan 8.290 nan 0.000 0.551 280 H N 0.684 119.736 119.070 -0.030 0.000 2.357 280 H HA 0.066 4.621 4.556 -0.002 0.000 0.301 280 H C 2.930 178.212 175.328 -0.077 0.000 1.082 280 H CA 1.264 57.279 56.048 -0.054 0.000 1.342 280 H CB -0.500 29.237 29.762 -0.041 0.000 1.389 280 H HN 0.395 nan 8.280 nan 0.000 0.511 281 A N 1.362 124.213 122.820 0.053 0.000 1.929 281 A HA 0.165 4.484 4.320 -0.001 0.000 0.216 281 A C 1.599 179.153 177.584 -0.050 0.000 1.176 281 A CA 0.670 52.700 52.037 -0.013 0.000 0.628 281 A CB -0.535 18.447 19.000 -0.029 0.000 0.816 281 A HN 0.353 nan 8.150 nan 0.000 0.444 282 A N -0.207 122.572 122.820 -0.069 0.000 2.488 282 A HA 0.426 4.745 4.320 -0.001 0.000 0.249 282 A C 1.237 178.749 177.584 -0.119 0.000 1.083 282 A CA 0.487 52.472 52.037 -0.087 0.000 0.768 282 A CB 0.030 18.962 19.000 -0.112 0.000 1.017 282 A HN 0.351 nan 8.150 nan 0.000 0.496 283 T N 1.905 116.408 114.554 -0.086 0.000 2.851 283 T HA 0.129 4.478 4.350 -0.001 0.000 0.262 283 T C -0.093 174.369 174.700 -0.397 0.000 1.043 283 T CA 1.215 63.202 62.100 -0.189 0.000 1.140 283 T CB -0.231 68.599 68.868 -0.063 0.000 0.872 283 T HN 0.463 nan 8.240 nan 0.000 0.446 284 F N 1.261 121.092 119.950 -0.198 0.000 2.507 284 F HA 0.560 5.087 4.527 -0.001 0.000 0.325 284 F C 0.228 175.787 175.800 -0.402 0.000 1.116 284 F CA -1.198 56.626 58.000 -0.294 0.000 0.930 284 F CB 1.565 40.455 39.000 -0.184 0.000 1.146 284 F HN -0.354 nan 8.300 nan 0.000 0.447 285 R N 3.150 123.349 120.500 -0.501 0.000 2.480 285 R HA 0.609 4.948 4.340 -0.001 0.000 0.306 285 R C -1.703 174.117 176.300 -0.799 0.000 0.958 285 R CA -0.732 54.968 56.100 -0.667 0.000 0.861 285 R CB 1.933 31.624 30.300 -1.016 0.000 1.171 285 R HN 0.462 nan 8.270 nan 0.000 0.445 286 F N 1.534 121.256 119.950 -0.380 0.000 2.556 286 F HA 0.523 5.049 4.527 -0.001 0.000 0.327 286 F C -0.350 175.490 175.800 0.068 0.000 1.059 286 F CA -0.791 57.147 58.000 -0.103 0.000 0.953 286 F CB 1.430 40.307 39.000 -0.205 0.000 1.227 286 F HN 0.273 nan 8.300 nan 0.000 0.478 287 F N 1.907 122.161 119.950 0.507 0.000 2.460 287 F HA 0.529 5.055 4.527 -0.001 0.000 0.341 287 F C -0.448 175.534 175.800 0.303 0.000 1.130 287 F CA -1.432 56.745 58.000 0.295 0.000 0.962 287 F CB 1.603 40.648 39.000 0.075 0.000 1.171 287 F HN 0.174 nan 8.300 nan 0.000 0.436 288 V N 3.015 123.220 119.914 0.485 0.000 2.427 288 V HA 0.729 4.849 4.120 -0.001 0.000 0.286 288 V C -0.246 175.960 176.094 0.187 0.000 1.034 288 V CA -0.761 61.749 62.300 0.350 0.000 0.893 288 V CB 1.398 33.429 31.823 0.347 0.000 0.982 288 V HN 0.734 nan 8.190 nan 0.000 0.452 289 R N 2.969 123.531 120.500 0.103 0.000 2.873 289 R HA 0.633 4.972 4.340 -0.001 0.000 0.264 289 R C -0.890 175.361 176.300 -0.081 0.000 1.026 289 R CA -0.997 55.101 56.100 -0.004 0.000 1.002 289 R CB 2.438 32.732 30.300 -0.010 0.000 1.174 289 R HN 0.692 nan 8.270 nan 0.000 0.488 290 K N 0.379 120.709 120.400 -0.117 0.000 2.183 290 K HA 0.348 4.667 4.320 -0.001 0.000 0.274 290 K C 0.096 176.622 176.600 -0.125 0.000 1.009 290 K CA -0.416 55.781 56.287 -0.149 0.000 0.888 290 K CB 1.966 34.361 32.500 -0.174 0.000 1.078 290 K HN 0.731 nan 8.250 nan 0.000 0.459 291 G N 1.806 110.524 108.800 -0.137 0.000 2.849 291 G HA2 0.199 4.158 3.960 -0.001 0.000 0.174 291 G HA3 0.199 4.158 3.960 -0.001 0.000 0.174 291 G C -0.605 174.241 174.900 -0.090 0.000 1.370 291 G CA -0.412 44.625 45.100 -0.105 0.000 1.040 291 G HN 0.286 nan 8.290 nan 0.000 0.582 292 K N 0.875 121.230 120.400 -0.074 0.000 2.322 292 K HA 0.414 4.733 4.320 -0.001 0.000 0.283 292 K C 1.114 177.675 176.600 -0.064 0.000 1.042 292 K CA 0.721 56.973 56.287 -0.059 0.000 0.958 292 K CB 0.586 33.059 32.500 -0.045 0.000 0.984 292 K HN 0.939 nan 8.250 nan 0.000 0.473 293 G N 4.182 112.950 108.800 -0.055 0.000 2.629 293 G HA2 -0.419 3.540 3.960 -0.001 0.000 0.313 293 G HA3 -0.419 3.540 3.960 -0.001 0.000 0.313 293 G C 0.412 175.270 174.900 -0.070 0.000 1.217 293 G CA 0.840 45.908 45.100 -0.052 0.000 0.994 293 G HN 0.743 nan 8.290 nan 0.000 0.549 294 D N 1.230 121.587 120.400 -0.071 0.000 2.328 294 D HA 0.196 4.835 4.640 -0.001 0.000 0.226 294 D C 0.774 176.992 176.300 -0.138 0.000 1.066 294 D CA 0.391 54.339 54.000 -0.087 0.000 0.861 294 D CB 0.147 40.909 40.800 -0.063 0.000 0.912 294 D HN 0.340 nan 8.370 nan 0.000 0.521 295 K N 1.121 121.434 120.400 -0.145 0.000 2.270 295 K HA 0.315 4.635 4.320 -0.001 0.000 0.276 295 K C 0.386 176.802 176.600 -0.307 0.000 1.023 295 K CA -0.275 55.890 56.287 -0.203 0.000 0.955 295 K CB 1.088 33.506 32.500 -0.137 0.000 0.975 295 K HN 0.082 nan 8.250 nan 0.000 0.471 296 R N 0.709 120.889 120.500 -0.534 0.000 2.808 296 R HA 0.548 4.887 4.340 -0.001 0.000 0.272 296 R C -0.984 174.964 176.300 -0.585 0.000 0.995 296 R CA -1.037 54.655 56.100 -0.680 0.000 0.917 296 R CB 1.721 31.298 30.300 -1.205 0.000 1.217 296 R HN 0.248 nan 8.270 nan 0.000 0.471 297 V N 0.942 120.708 119.914 -0.246 0.000 2.482 297 V HA 0.558 4.677 4.120 -0.001 0.000 0.295 297 V C -0.481 175.754 176.094 0.234 0.000 1.026 297 V CA -1.039 61.273 62.300 0.019 0.000 0.856 297 V CB 1.750 33.591 31.823 0.030 0.000 1.001 297 V HN 0.869 nan 8.190 nan 0.000 0.424 298 A N 4.127 127.208 122.820 0.435 0.000 2.249 298 A HA 0.779 5.098 4.320 -0.001 0.000 0.314 298 A C -0.277 177.627 177.584 0.532 0.000 1.290 298 A CA -0.559 51.798 52.037 0.533 0.000 0.893 298 A CB 0.776 20.069 19.000 0.487 0.000 1.165 298 A HN 0.748 nan 8.150 nan 0.000 0.530 299 K N 3.084 123.800 120.400 0.527 0.000 2.316 299 K HA 0.469 4.788 4.320 -0.001 0.000 0.267 299 K C -1.016 175.759 176.600 0.291 0.000 1.025 299 K CA -0.438 56.080 56.287 0.384 0.000 0.896 299 K CB 0.703 33.390 32.500 0.311 0.000 1.124 299 K HN 0.553 nan 8.250 nan 0.000 0.451 300 L N 6.485 127.703 121.223 -0.008 0.000 2.361 300 L HA 0.245 4.584 4.340 -0.001 0.000 0.278 300 L C -0.500 176.258 176.870 -0.187 0.000 1.113 300 L CA 0.328 54.808 54.840 -0.600 0.000 0.849 300 L CB 0.095 41.777 42.059 -0.627 0.000 1.155 300 L HN 0.808 nan 8.230 nan 0.000 0.452 301 Y N 1.117 121.219 120.300 -0.330 0.000 2.527 301 Y HA 0.582 5.131 4.550 -0.001 0.000 0.247 301 Y C -0.488 175.293 175.900 -0.198 0.000 1.138 301 Y CA -1.039 56.956 58.100 -0.175 0.000 1.228 301 Y CB 0.130 38.559 38.460 -0.052 0.000 1.252 301 Y HN 0.571 nan 8.280 nan 0.000 0.531 302 D N 0.764 120.798 120.400 -0.610 0.000 2.937 302 D HA 0.519 5.159 4.640 -0.001 0.000 0.215 302 D C -1.276 174.726 176.300 -0.497 0.000 1.274 302 D CA -0.000 53.693 54.000 -0.512 0.000 0.869 302 D CB 1.852 42.275 40.800 -0.628 0.000 1.675 302 D HN 0.262 nan 8.370 nan 0.000 0.538 303 S N 2.347 117.795 115.700 -0.420 0.000 2.578 303 S HA 0.561 5.030 4.470 -0.001 0.000 0.272 303 S C -2.443 171.931 174.600 -0.377 0.000 1.145 303 S CA -0.859 57.006 58.200 -0.558 0.000 0.835 303 S CB 1.689 64.562 63.200 -0.546 0.000 1.104 303 S HN 0.270 nan 8.310 nan 0.000 0.458 304 P HA 0.085 nan 4.420 nan 0.000 0.227 304 P C 0.593 177.893 177.300 -0.001 0.000 1.161 304 P CA 1.110 64.126 63.100 -0.141 0.000 0.788 304 P CB -0.247 31.373 31.700 -0.134 0.000 0.822 305 H N -2.672 116.297 119.070 -0.169 0.000 3.540 305 H HA 0.361 4.916 4.556 -0.002 0.000 0.259 305 H C 0.133 175.432 175.328 -0.048 0.000 1.197 305 H CA -0.376 55.622 56.048 -0.083 0.000 1.136 305 H CB -0.345 29.389 29.762 -0.048 0.000 1.605 305 H HN 0.055 nan 8.280 nan 0.000 0.657 306 L N 3.240 124.176 121.223 -0.478 0.000 2.334 306 L HA 0.512 4.851 4.340 -0.001 0.000 0.272 306 L C -2.173 174.589 176.870 -0.180 0.000 1.020 306 L CA -2.070 52.569 54.840 -0.334 0.000 0.812 306 L CB 1.936 43.795 42.059 -0.334 0.000 1.264 306 L HN -0.018 nan 8.230 nan 0.000 0.439 307 P HA 0.180 nan 4.420 nan 0.000 0.279 307 P C -1.298 175.962 177.300 -0.066 0.000 1.252 307 P CA -0.601 62.456 63.100 -0.071 0.000 0.811 307 P CB 0.897 32.573 31.700 -0.040 0.000 1.035 308 D N -0.012 120.361 120.400 -0.046 0.000 2.423 308 D HA 0.445 5.084 4.640 -0.001 0.000 0.238 308 D C 0.121 176.423 176.300 0.003 0.000 1.142 308 D CA 0.820 54.804 54.000 -0.027 0.000 0.884 308 D CB 0.311 41.117 40.800 0.011 0.000 1.199 308 D HN 0.555 nan 8.370 nan 0.000 0.438 309 A N 1.617 124.453 122.820 0.026 0.000 2.586 309 A HA 0.497 4.816 4.320 -0.001 0.000 0.291 309 A C -1.211 176.443 177.584 0.116 0.000 1.062 309 A CA -0.806 51.268 52.037 0.062 0.000 0.666 309 A CB 1.242 20.275 19.000 0.055 0.000 1.281 309 A HN 0.443 nan 8.150 nan 0.000 0.421 310 E N -0.048 120.228 120.200 0.126 0.000 2.199 310 E HA 0.629 4.978 4.350 -0.001 0.000 0.269 310 E C -0.527 176.178 176.600 0.175 0.000 0.899 310 E CA -0.772 55.729 56.400 0.169 0.000 0.772 310 E CB 2.301 32.079 29.700 0.130 0.000 1.155 310 E HN 0.949 nan 8.360 nan 0.000 0.408 311 A N 3.770 126.733 122.820 0.238 0.000 2.318 311 A HA 0.567 4.886 4.320 -0.001 0.000 0.317 311 A C -0.608 177.146 177.584 0.284 0.000 1.159 311 A CA -0.591 51.587 52.037 0.234 0.000 0.799 311 A CB 0.481 19.625 19.000 0.240 0.000 1.194 311 A HN 0.581 nan 8.150 nan 0.000 0.479 312 I N 2.997 123.692 120.570 0.210 0.000 2.392 312 I HA 0.639 4.808 4.170 -0.001 0.000 0.295 312 I C -0.282 175.979 176.117 0.240 0.000 0.985 312 I CA -0.282 61.105 61.300 0.145 0.000 1.221 312 I CB 1.044 39.079 38.000 0.058 0.000 1.366 312 I HN 0.780 nan 8.210 nan 0.000 0.467 313 F N 3.846 123.797 119.950 0.001 0.000 2.923 313 F HA 0.765 5.292 4.527 -0.001 0.000 0.323 313 F C -1.227 174.559 175.800 -0.023 0.000 1.189 313 F CA -1.294 56.697 58.000 -0.016 0.000 0.930 313 F CB 1.292 40.274 39.000 -0.030 0.000 1.414 313 F HN 0.186 nan 8.300 nan 0.000 0.496 314 R N 0.809 121.374 120.500 0.109 0.000 2.837 314 R HA 0.713 5.052 4.340 -0.001 0.000 0.271 314 R C -1.735 174.623 176.300 0.097 0.000 0.993 314 R CA -1.134 54.950 56.100 -0.027 0.000 0.931 314 R CB 2.465 32.759 30.300 -0.011 0.000 1.206 314 R HN 0.495 nan 8.270 nan 0.000 0.474 315 I N 2.076 122.651 120.570 0.008 0.000 2.410 315 I HA 0.292 4.461 4.170 -0.001 0.000 0.286 315 I C 0.389 176.499 176.117 -0.010 0.000 1.009 315 I CA -0.321 61.001 61.300 0.037 0.000 1.111 315 I CB 1.062 39.076 38.000 0.023 0.000 1.262 315 I HN 0.808 nan 8.210 nan 0.000 0.443 316 T N 1.656 116.199 114.554 -0.018 0.000 2.693 316 T HA 0.432 4.782 4.350 -0.001 0.000 0.278 316 T C 0.889 175.546 174.700 -0.072 0.000 0.994 316 T CA -0.493 61.576 62.100 -0.051 0.000 1.033 316 T CB 1.404 70.232 68.868 -0.067 0.000 1.342 316 T HN 0.375 nan 8.240 nan 0.000 0.538 317 E N 0.395 120.530 120.200 -0.108 0.000 2.265 317 E HA -0.018 4.331 4.350 -0.001 0.000 0.196 317 E C 1.560 178.044 176.600 -0.192 0.000 0.996 317 E CA 1.053 57.385 56.400 -0.113 0.000 0.832 317 E CB -0.431 29.209 29.700 -0.100 0.000 0.756 317 E HN 0.658 nan 8.360 nan 0.000 0.491 318 K N 0.196 120.412 120.400 -0.306 0.000 2.418 318 K HA 0.215 4.534 4.320 -0.001 0.000 0.195 318 K C 0.939 177.519 176.600 -0.035 0.000 1.035 318 K CA 0.432 56.558 56.287 -0.269 0.000 1.003 318 K CB 0.304 32.647 32.500 -0.263 0.000 0.793 318 K HN 0.250 nan 8.250 nan 0.000 0.494 319 G N 1.630 110.412 108.800 -0.030 0.000 2.501 319 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.213 319 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.213 319 G C -0.685 174.227 174.900 0.019 0.000 1.158 319 G CA -0.771 44.332 45.100 0.006 0.000 1.079 319 G HN 0.073 nan 8.290 nan 0.000 0.586 320 I N 2.763 123.343 120.570 0.018 0.000 2.395 320 I HA 0.505 4.674 4.170 -0.001 0.000 0.289 320 I C 0.677 176.808 176.117 0.023 0.000 1.023 320 I CA -0.062 61.256 61.300 0.030 0.000 1.350 320 I CB 1.215 39.152 38.000 -0.105 0.000 1.409 320 I HN 0.805 nan 8.210 nan 0.000 0.507 321 Q N 4.497 124.342 119.800 0.075 0.000 2.565 321 Q HA 0.720 5.059 4.340 -0.001 0.000 0.294 321 Q C -1.642 174.406 176.000 0.080 0.000 1.005 321 Q CA -0.938 54.895 55.803 0.050 0.000 0.771 321 Q CB 2.888 31.645 28.738 0.032 0.000 1.486 321 Q HN 0.521 nan 8.270 nan 0.000 0.422 322 D N 0.000 120.431 120.400 0.052 0.000 6.856 322 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 322 D CA 0.000 54.033 54.000 0.054 0.000 0.868 322 D CB 0.000 40.848 40.800 0.081 0.000 0.688 322 D HN 0.000 nan 8.370 nan 0.000 0.683