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 1kfl_1_G DATA FIRST_RESID 2 DATA SEQUENCE NYQNDDLRIK EIKELLPPVA LLEKFPATEN AANTVAHARK AIHKILKGND DATA SEQUENCE DRLLVVIGPC SIHDPVAAKE YATRLLALRE ELKDELEIVX RVYFEKPRTT DATA SEQUENCE VGWKGLINDP HXDNSFQIND GLRIARKLLL DINDSGLPAA GEFLDXITPQ DATA SEQUENCE YLADLXSWGA IGARTTESQV HRELASGLSC PVGFKNGTDG TIKVAIDAIN DATA SEQUENCE AAGAPHCFLS VTKWGHSAIV NTSGNGDCHI ILRGGKEPNY SAKHVAEVKE DATA SEQUENCE GLNKAGLPAQ VXIDFSHANS SKQFKKQXDV CADVCQQIAG GEKAIIGVXV DATA SEQUENCE ESHLVEGNQS LESGEPLAYG KSITDACIGW EDTDALLRQL ANAVKARRG 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.249 175.510 -0.434 0.000 1.280 2 N CA 0.000 52.870 53.050 -0.299 0.000 0.885 2 N CB 0.000 38.399 38.487 -0.147 0.000 1.341 3 Y N 0.745 121.046 120.300 0.002 0.000 2.387 3 Y HA 0.363 4.913 4.550 -0.000 0.000 0.336 3 Y C 0.659 176.560 175.900 0.001 0.000 1.067 3 Y CA -0.821 57.279 58.100 0.001 0.000 1.114 3 Y CB 1.302 39.763 38.460 0.000 0.000 1.208 3 Y HN 0.265 nan 8.280 nan 0.000 0.458 4 Q N 2.106 121.994 119.800 0.146 0.000 2.373 4 Q HA 0.172 4.512 4.340 -0.000 0.000 0.255 4 Q C 0.145 176.192 176.000 0.079 0.000 0.980 4 Q CA -0.135 55.717 55.803 0.082 0.000 0.882 4 Q CB 0.138 28.910 28.738 0.057 0.000 1.249 4 Q HN 0.589 nan 8.270 nan 0.000 0.438 5 N N 0.176 118.907 118.700 0.052 0.000 2.708 5 N HA -0.219 4.521 4.740 -0.000 0.000 0.251 5 N C -1.137 174.398 175.510 0.042 0.000 1.123 5 N CA 1.354 54.427 53.050 0.039 0.000 0.739 5 N CB -0.978 37.527 38.487 0.029 0.000 1.113 5 N HN 0.731 nan 8.380 nan 0.000 0.561 6 D N 0.257 120.695 120.400 0.063 0.000 2.198 6 D HA 0.337 4.977 4.640 -0.000 0.000 0.247 6 D C 0.120 176.451 176.300 0.052 0.000 1.010 6 D CA -0.249 53.789 54.000 0.064 0.000 0.880 6 D CB 0.651 41.525 40.800 0.123 0.000 1.209 6 D HN -0.005 nan 8.370 nan 0.000 0.451 7 D N 2.019 122.440 120.400 0.035 0.000 2.782 7 D HA -0.191 4.449 4.640 -0.000 0.000 0.231 7 D C 1.422 177.735 176.300 0.022 0.000 1.163 7 D CA 0.432 54.447 54.000 0.026 0.000 0.680 7 D CB -0.658 40.163 40.800 0.035 0.000 1.062 7 D HN 0.501 nan 8.370 nan 0.000 0.425 8 L N -0.840 120.394 121.223 0.019 0.000 2.127 8 L HA -0.159 4.181 4.340 -0.000 0.000 0.211 8 L C 2.091 178.968 176.870 0.012 0.000 1.089 8 L CA 1.317 56.166 54.840 0.016 0.000 0.757 8 L CB -0.238 41.830 42.059 0.014 0.000 0.899 8 L HN 0.040 nan 8.230 nan 0.000 0.434 9 R N -0.173 120.331 120.500 0.008 0.000 2.633 9 R HA 0.269 4.609 4.340 -0.000 0.000 0.348 9 R C -0.451 175.849 176.300 0.001 0.000 1.100 9 R CA -0.246 55.856 56.100 0.004 0.000 1.068 9 R CB 0.711 31.012 30.300 0.001 0.000 1.351 9 R HN 0.094 nan 8.270 nan 0.000 0.575 10 I N 1.391 121.964 120.570 0.004 0.000 2.307 10 I HA 0.132 4.302 4.170 -0.000 0.000 0.289 10 I C 1.152 177.272 176.117 0.005 0.000 1.021 10 I CA -0.174 61.126 61.300 0.001 0.000 1.224 10 I CB 1.497 39.499 38.000 0.004 0.000 1.376 10 I HN 0.004 nan 8.210 nan 0.000 0.470 11 K N 3.772 124.173 120.400 0.001 0.000 2.057 11 K HA -0.045 4.275 4.320 -0.000 0.000 0.206 11 K C 0.555 177.162 176.600 0.012 0.000 1.050 11 K CA 1.180 57.473 56.287 0.009 0.000 0.935 11 K CB 0.517 33.023 32.500 0.010 0.000 0.715 11 K HN 0.669 nan 8.250 nan 0.000 0.439 12 E N -0.389 119.814 120.200 0.005 0.000 2.401 12 E HA 0.238 4.588 4.350 -0.000 0.000 0.283 12 E C -1.998 174.602 176.600 -0.000 0.000 1.053 12 E CA -0.489 55.917 56.400 0.010 0.000 0.842 12 E CB 1.371 31.083 29.700 0.021 0.000 1.222 12 E HN 0.061 nan 8.360 nan 0.000 0.429 13 I N 3.612 124.186 120.570 0.006 0.000 2.548 13 I HA 0.451 4.621 4.170 -0.000 0.000 0.287 13 I C -1.856 174.268 176.117 0.011 0.000 1.103 13 I CA -0.430 60.871 61.300 0.001 0.000 1.049 13 I CB 1.046 39.046 38.000 0.001 0.000 1.232 13 I HN 0.576 nan 8.210 nan 0.000 0.429 14 K N 4.789 125.194 120.400 0.009 0.000 2.375 14 K HA 0.621 4.941 4.320 -0.000 0.000 0.249 14 K C -0.858 175.753 176.600 0.019 0.000 0.942 14 K CA -0.895 55.403 56.287 0.019 0.000 0.806 14 K CB 2.008 34.523 32.500 0.025 0.000 1.227 14 K HN 0.283 nan 8.250 nan 0.000 0.430 15 E N 1.010 121.227 120.200 0.029 0.000 2.481 15 E HA 0.007 4.357 4.350 -0.000 0.000 0.263 15 E C -0.946 175.678 176.600 0.039 0.000 0.992 15 E CA 0.103 56.526 56.400 0.038 0.000 0.938 15 E CB 0.294 30.023 29.700 0.048 0.000 0.933 15 E HN 0.417 nan 8.360 nan 0.000 0.453 16 L N 3.163 124.416 121.223 0.051 0.000 2.334 16 L HA 0.363 4.703 4.340 -0.000 0.000 0.276 16 L C -0.843 176.091 176.870 0.106 0.000 1.014 16 L CA -0.475 54.392 54.840 0.045 0.000 0.815 16 L CB 1.178 43.246 42.059 0.015 0.000 1.268 16 L HN 0.531 nan 8.230 nan 0.000 0.428 17 L N 6.329 127.616 121.223 0.107 0.000 2.593 17 L HA 0.088 4.427 4.340 -0.000 0.000 0.287 17 L C -1.778 175.256 176.870 0.274 0.000 1.243 17 L CA -1.066 53.872 54.840 0.163 0.000 0.890 17 L CB 0.070 42.225 42.059 0.160 0.000 1.134 17 L HN 0.516 nan 8.230 nan 0.000 0.502 18 P HA 0.110 nan 4.420 nan 0.000 0.271 18 P C -2.336 175.000 177.300 0.060 0.000 1.218 18 P CA -1.568 61.625 63.100 0.154 0.000 0.780 18 P CB 0.585 32.372 31.700 0.145 0.000 0.901 19 P HA -0.215 nan 4.420 nan 0.000 0.217 19 P C 1.713 178.880 177.300 -0.222 0.000 1.158 19 P CA 1.122 63.865 63.100 -0.596 0.000 0.887 19 P CB -0.241 30.983 31.700 -0.794 0.000 0.792 20 V N -0.466 119.324 119.914 -0.207 0.000 2.453 20 V HA -0.322 3.798 4.120 -0.000 0.000 0.252 20 V C 2.040 178.120 176.094 -0.024 0.000 1.068 20 V CA 2.465 64.667 62.300 -0.164 0.000 1.070 20 V CB -1.365 30.330 31.823 -0.214 0.000 0.664 20 V HN 0.089 nan 8.190 nan 0.000 0.461 21 A N -0.403 122.442 122.820 0.041 0.000 1.873 21 A HA -0.067 4.253 4.320 -0.000 0.000 0.215 21 A C 2.132 179.766 177.584 0.084 0.000 1.186 21 A CA 1.715 53.796 52.037 0.073 0.000 0.616 21 A CB -0.521 18.541 19.000 0.104 0.000 0.823 21 A HN 0.471 nan 8.150 nan 0.000 0.442 22 L N -0.400 120.908 121.223 0.142 0.000 2.083 22 L HA -0.117 4.223 4.340 -0.000 0.000 0.209 22 L C 2.527 179.511 176.870 0.190 0.000 1.083 22 L CA 1.458 56.439 54.840 0.234 0.000 0.752 22 L CB -1.378 40.867 42.059 0.309 0.000 0.899 22 L HN 0.398 nan 8.230 nan 0.000 0.433 23 L N -0.826 120.443 121.223 0.076 0.000 2.093 23 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 23 L C 2.619 179.503 176.870 0.024 0.000 1.085 23 L CA 0.877 55.740 54.840 0.039 0.000 0.755 23 L CB -0.335 41.695 42.059 -0.048 0.000 0.904 23 L HN 0.254 nan 8.230 nan 0.000 0.435 24 E N 0.130 120.331 120.200 0.001 0.000 2.107 24 E HA -0.208 4.142 4.350 -0.000 0.000 0.191 24 E C 2.056 178.615 176.600 -0.067 0.000 0.982 24 E CA 0.940 57.329 56.400 -0.019 0.000 0.809 24 E CB 0.061 29.758 29.700 -0.005 0.000 0.756 24 E HN 0.398 nan 8.360 nan 0.000 0.459 25 K N -0.280 120.048 120.400 -0.120 0.000 2.076 25 K HA -0.027 4.293 4.320 -0.000 0.000 0.204 25 K C 0.197 176.479 176.600 -0.531 0.000 1.051 25 K CA 0.658 56.723 56.287 -0.371 0.000 0.949 25 K CB 0.155 32.344 32.500 -0.518 0.000 0.726 25 K HN -0.064 nan 8.250 nan 0.000 0.443 26 F N 1.998 121.963 119.950 0.025 0.000 2.389 26 F HA 0.372 4.899 4.527 -0.000 0.000 0.327 26 F C -2.340 173.473 175.800 0.021 0.000 1.204 26 F CA -2.604 55.411 58.000 0.026 0.000 1.209 26 F CB 1.088 40.108 39.000 0.033 0.000 1.460 26 F HN -0.080 nan 8.300 nan 0.000 0.537 27 P HA 0.171 nan 4.420 nan 0.000 0.272 27 P C -0.352 177.007 177.300 0.098 0.000 1.240 27 P CA -0.301 62.849 63.100 0.083 0.000 0.791 27 P CB 0.802 32.525 31.700 0.039 0.000 0.978 28 A N 0.961 123.821 122.820 0.067 0.000 2.354 28 A HA 0.522 4.842 4.320 -0.000 0.000 0.269 28 A C 0.380 177.993 177.584 0.048 0.000 1.109 28 A CA -0.080 51.994 52.037 0.061 0.000 0.800 28 A CB -0.423 18.604 19.000 0.044 0.000 1.045 28 A HN 0.595 nan 8.150 nan 0.000 0.489 29 T N -0.544 114.040 114.554 0.049 0.000 2.899 29 T HA 0.309 4.659 4.350 -0.000 0.000 0.284 29 T C 0.998 175.713 174.700 0.025 0.000 1.004 29 T CA 0.143 62.266 62.100 0.038 0.000 1.043 29 T CB 1.186 70.080 68.868 0.044 0.000 1.013 29 T HN 0.786 nan 8.240 nan 0.000 0.518 30 E N 1.306 121.517 120.200 0.018 0.000 2.086 30 E HA -0.356 3.994 4.350 -0.000 0.000 0.205 30 E C 1.622 178.227 176.600 0.008 0.000 1.027 30 E CA 2.171 58.576 56.400 0.008 0.000 0.830 30 E CB -0.199 29.506 29.700 0.009 0.000 0.751 30 E HN 0.652 nan 8.360 nan 0.000 0.456 31 N N 0.396 119.108 118.700 0.020 0.000 2.069 31 N HA -0.176 4.564 4.740 -0.000 0.000 0.191 31 N C 1.684 177.211 175.510 0.028 0.000 1.031 31 N CA 1.633 54.699 53.050 0.027 0.000 0.852 31 N CB -0.811 37.697 38.487 0.035 0.000 1.018 31 N HN 0.352 nan 8.380 nan 0.000 0.423 32 A N 0.946 123.786 122.820 0.034 0.000 1.883 32 A HA -0.040 4.280 4.320 -0.000 0.000 0.217 32 A C 2.373 179.973 177.584 0.028 0.000 1.186 32 A CA 2.264 54.325 52.037 0.040 0.000 0.624 32 A CB -1.097 17.933 19.000 0.050 0.000 0.822 32 A HN 0.339 nan 8.150 nan 0.000 0.444 33 A N 0.136 122.964 122.820 0.014 0.000 1.865 33 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 33 A C 1.991 179.553 177.584 -0.037 0.000 1.191 33 A CA 2.004 54.038 52.037 -0.005 0.000 0.623 33 A CB -0.717 18.276 19.000 -0.012 0.000 0.826 33 A HN 0.553 nan 8.150 nan 0.000 0.444 34 N N -0.343 118.318 118.700 -0.064 0.000 2.084 34 N HA -0.109 4.631 4.740 -0.000 0.000 0.190 34 N C 1.763 177.212 175.510 -0.101 0.000 1.030 34 N CA 1.926 54.877 53.050 -0.165 0.000 0.849 34 N CB -1.065 37.326 38.487 -0.160 0.000 1.012 34 N HN 0.470 nan 8.380 nan 0.000 0.423 35 T N 0.961 115.521 114.554 0.011 0.000 2.760 35 T HA -0.104 4.246 4.350 -0.000 0.000 0.269 35 T C 2.026 176.774 174.700 0.081 0.000 1.047 35 T CA 0.960 63.106 62.100 0.076 0.000 1.139 35 T CB -0.220 68.691 68.868 0.070 0.000 0.855 35 T HN 0.001 nan 8.240 nan 0.000 0.471 36 V N 1.036 120.978 119.914 0.047 0.000 2.302 36 V HA -0.035 4.085 4.120 -0.000 0.000 0.243 36 V C 2.811 178.939 176.094 0.057 0.000 1.036 36 V CA 1.458 63.794 62.300 0.061 0.000 1.020 36 V CB -1.102 30.750 31.823 0.050 0.000 0.657 36 V HN 0.502 nan 8.190 nan 0.000 0.453 37 A N -0.902 121.917 122.820 -0.001 0.000 1.908 37 A HA -0.297 4.023 4.320 -0.000 0.000 0.218 37 A C 1.998 179.625 177.584 0.072 0.000 1.181 37 A CA 2.321 54.352 52.037 -0.010 0.000 0.627 37 A CB -0.896 18.043 19.000 -0.101 0.000 0.818 37 A HN 0.744 nan 8.150 nan 0.000 0.445 38 H N -1.210 117.888 119.070 0.047 0.000 2.326 38 H HA 0.057 4.613 4.556 -0.000 0.000 0.301 38 H C 2.502 177.866 175.328 0.061 0.000 1.081 38 H CA 0.744 56.822 56.048 0.049 0.000 1.334 38 H CB 0.029 29.816 29.762 0.041 0.000 1.385 38 H HN 0.559 nan 8.280 nan 0.000 0.504 39 A N 0.948 123.888 122.820 0.201 0.000 2.015 39 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 39 A C 2.201 179.877 177.584 0.153 0.000 1.163 39 A CA 0.993 53.118 52.037 0.146 0.000 0.646 39 A CB -0.205 18.871 19.000 0.126 0.000 0.806 39 A HN 0.315 nan 8.150 nan 0.000 0.448 40 R N -0.431 120.159 120.500 0.149 0.000 2.073 40 R HA -0.022 4.318 4.340 -0.000 0.000 0.229 40 R C 2.180 178.577 176.300 0.161 0.000 1.120 40 R CA 1.309 57.498 56.100 0.149 0.000 0.967 40 R CB -0.205 30.158 30.300 0.105 0.000 0.862 40 R HN 0.436 nan 8.270 nan 0.000 0.436 41 K N 0.530 121.021 120.400 0.151 0.000 1.991 41 K HA -0.129 4.191 4.320 -0.000 0.000 0.212 41 K C 2.181 178.896 176.600 0.190 0.000 1.049 41 K CA 1.517 57.904 56.287 0.168 0.000 0.932 41 K CB -0.242 32.356 32.500 0.162 0.000 0.717 41 K HN 0.122 nan 8.250 nan 0.000 0.441 42 A N 1.592 124.497 122.820 0.142 0.000 1.892 42 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 42 A C 2.076 179.727 177.584 0.112 0.000 1.188 42 A CA 1.673 53.770 52.037 0.101 0.000 0.631 42 A CB -0.760 18.280 19.000 0.066 0.000 0.822 42 A HN 0.298 nan 8.150 nan 0.000 0.447 43 I N -1.452 119.207 120.570 0.147 0.000 2.614 43 I HA -0.231 3.939 4.170 -0.000 0.000 0.258 43 I C 2.402 178.637 176.117 0.198 0.000 1.189 43 I CA 1.659 63.059 61.300 0.166 0.000 1.462 43 I CB -0.407 37.737 38.000 0.240 0.000 1.092 43 I HN 0.587 nan 8.210 nan 0.000 0.442 44 H N 1.397 120.533 119.070 0.110 0.000 2.333 44 H HA -0.136 4.420 4.556 -0.000 0.000 0.302 44 H C 2.235 177.609 175.328 0.076 0.000 1.075 44 H CA 1.655 57.763 56.048 0.099 0.000 1.348 44 H CB 0.036 29.850 29.762 0.088 0.000 1.393 44 H HN 0.025 nan 8.280 nan 0.000 0.509 45 K N 0.172 120.590 120.400 0.029 0.000 2.211 45 K HA -0.117 4.202 4.320 -0.000 0.000 0.204 45 K C 1.969 178.534 176.600 -0.058 0.000 1.047 45 K CA 1.610 57.869 56.287 -0.046 0.000 0.935 45 K CB -0.099 32.417 32.500 0.028 0.000 0.728 45 K HN 0.400 nan 8.250 nan 0.000 0.452 46 I N 0.709 121.269 120.570 -0.017 0.000 2.277 46 I HA -0.240 3.930 4.170 -0.000 0.000 0.243 46 I C 2.057 178.158 176.117 -0.026 0.000 1.094 46 I CA 0.762 62.052 61.300 -0.016 0.000 1.393 46 I CB -0.089 37.910 38.000 -0.000 0.000 1.078 46 I HN 0.135 nan 8.210 nan 0.000 0.417 47 L N 0.651 121.869 121.223 -0.009 0.000 2.275 47 L HA -0.190 4.150 4.340 -0.000 0.000 0.215 47 L C 2.503 179.343 176.870 -0.051 0.000 1.119 47 L CA 1.089 55.935 54.840 0.010 0.000 0.790 47 L CB -0.507 41.610 42.059 0.098 0.000 0.919 47 L HN 0.250 nan 8.230 nan 0.000 0.443 48 K N 0.286 120.596 120.400 -0.151 0.000 2.155 48 K HA -0.072 4.248 4.320 -0.000 0.000 0.203 48 K C 1.234 177.787 176.600 -0.077 0.000 1.052 48 K CA 1.041 57.224 56.287 -0.173 0.000 0.948 48 K CB 0.124 32.448 32.500 -0.292 0.000 0.728 48 K HN 0.358 nan 8.250 nan 0.000 0.448 49 G N 0.704 109.469 108.800 -0.059 0.000 2.138 49 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.193 49 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.193 49 G C -0.190 174.694 174.900 -0.028 0.000 0.998 49 G CA 0.177 45.258 45.100 -0.031 0.000 0.668 49 G HN 0.369 nan 8.290 nan 0.000 0.516 50 N N 0.570 119.249 118.700 -0.036 0.000 2.238 50 N HA 0.352 5.092 4.740 -0.000 0.000 0.222 50 N C -0.666 174.835 175.510 -0.016 0.000 1.133 50 N CA 0.059 53.096 53.050 -0.022 0.000 0.854 50 N CB 0.785 39.259 38.487 -0.021 0.000 1.041 50 N HN 0.300 nan 8.380 nan 0.000 0.510 51 D N -0.243 120.146 120.400 -0.018 0.000 2.890 51 D HA 0.050 4.690 4.640 -0.000 0.000 0.233 51 D C -0.335 175.955 176.300 -0.016 0.000 1.306 51 D CA -0.445 53.546 54.000 -0.014 0.000 0.929 51 D CB 1.250 42.043 40.800 -0.011 0.000 1.512 51 D HN 0.087 nan 8.370 nan 0.000 0.568 52 D N 2.425 122.817 120.400 -0.014 0.000 2.347 52 D HA -0.037 4.603 4.640 -0.000 0.000 0.213 52 D C 0.485 176.774 176.300 -0.018 0.000 0.985 52 D CA 0.004 53.996 54.000 -0.014 0.000 0.879 52 D CB 0.364 41.158 40.800 -0.010 0.000 0.919 52 D HN 0.209 nan 8.370 nan 0.000 0.526 53 R N -0.234 120.255 120.500 -0.020 0.000 2.905 53 R HA 0.256 4.596 4.340 -0.000 0.000 0.273 53 R C -0.281 175.998 176.300 -0.035 0.000 1.033 53 R CA -0.520 55.564 56.100 -0.025 0.000 1.182 53 R CB 0.473 30.758 30.300 -0.025 0.000 1.097 53 R HN 0.102 nan 8.270 nan 0.000 0.504 54 L N 2.200 123.396 121.223 -0.045 0.000 2.313 54 L HA 0.282 4.622 4.340 -0.000 0.000 0.283 54 L C -1.184 175.632 176.870 -0.091 0.000 1.013 54 L CA -0.685 54.117 54.840 -0.064 0.000 0.816 54 L CB 1.464 43.488 42.059 -0.057 0.000 1.236 54 L HN 0.369 nan 8.230 nan 0.000 0.419 55 L N 6.505 127.657 121.223 -0.119 0.000 2.360 55 L HA 0.453 4.793 4.340 -0.000 0.000 0.276 55 L C -0.882 175.855 176.870 -0.221 0.000 1.121 55 L CA 0.353 55.095 54.840 -0.163 0.000 0.845 55 L CB 0.914 42.856 42.059 -0.194 0.000 1.143 55 L HN 0.402 nan 8.230 nan 0.000 0.452 56 V N 6.545 126.328 119.914 -0.217 0.000 2.325 56 V HA 0.270 4.390 4.120 -0.000 0.000 0.280 56 V C -0.186 175.747 176.094 -0.268 0.000 1.016 56 V CA -0.687 61.465 62.300 -0.247 0.000 0.818 56 V CB 1.443 33.153 31.823 -0.189 0.000 1.019 56 V HN 0.503 nan 8.190 nan 0.000 0.434 57 V N 7.026 126.722 119.914 -0.363 0.000 2.299 57 V HA 0.395 4.515 4.120 -0.000 0.000 0.255 57 V C -0.001 175.941 176.094 -0.253 0.000 1.100 57 V CA 0.082 62.171 62.300 -0.351 0.000 0.938 57 V CB 0.745 32.229 31.823 -0.565 0.000 1.139 57 V HN 0.735 nan 8.190 nan 0.000 0.490 58 I N 3.660 124.134 120.570 -0.159 0.000 2.569 58 I HA 0.942 5.112 4.170 -0.000 0.000 0.296 58 I C 0.263 176.366 176.117 -0.024 0.000 1.028 58 I CA 0.074 61.310 61.300 -0.107 0.000 1.082 58 I CB 1.898 39.855 38.000 -0.072 0.000 1.264 58 I HN 0.669 nan 8.210 nan 0.000 0.429 59 G N 5.444 114.188 108.800 -0.095 0.000 2.320 59 G HA2 0.214 4.174 3.960 -0.000 0.000 0.297 59 G HA3 0.214 4.174 3.960 -0.000 0.000 0.297 59 G C -3.332 171.320 174.900 -0.413 0.000 1.344 59 G CA -0.896 44.052 45.100 -0.253 0.000 0.851 59 G HN 0.344 nan 8.290 nan 0.000 0.567 60 P HA 0.136 nan 4.420 nan 0.000 0.265 60 P C 1.371 178.500 177.300 -0.285 0.000 1.187 60 P CA 0.023 62.818 63.100 -0.508 0.000 0.766 60 P CB 0.877 32.143 31.700 -0.722 0.000 0.820 61 C N 2.690 121.894 119.300 -0.160 0.000 2.398 61 C HA -0.075 4.385 4.460 -0.000 0.000 0.276 61 C C 0.972 175.925 174.990 -0.062 0.000 1.222 61 C CA 1.833 60.780 59.018 -0.118 0.000 1.746 61 C CB -1.371 26.345 27.740 -0.041 0.000 2.039 61 C HN 0.745 nan 8.230 nan 0.000 0.470 62 S N -0.926 114.794 115.700 0.034 0.000 2.541 62 S HA 0.675 5.145 4.470 -0.000 0.000 0.271 62 S C -1.107 173.621 174.600 0.213 0.000 1.133 62 S CA -0.744 57.542 58.200 0.143 0.000 0.876 62 S CB 0.974 64.331 63.200 0.261 0.000 1.105 62 S HN 0.381 nan 8.310 nan 0.000 0.470 63 I N 3.992 124.698 120.570 0.228 0.000 2.336 63 I HA 0.369 4.538 4.170 -0.000 0.000 0.292 63 I C 0.974 177.418 176.117 0.546 0.000 0.991 63 I CA -0.672 60.793 61.300 0.276 0.000 1.227 63 I CB 1.104 39.175 38.000 0.118 0.000 1.366 63 I HN 0.967 nan 8.210 nan 0.000 0.466 64 H N 3.097 122.340 119.070 0.289 0.000 3.170 64 H HA 0.261 4.817 4.556 -0.000 0.000 0.264 64 H C -0.737 174.656 175.328 0.110 0.000 1.113 64 H CA -0.246 55.937 56.048 0.224 0.000 1.194 64 H CB 0.586 30.180 29.762 -0.281 0.000 1.553 64 H HN 0.564 nan 8.280 nan 0.000 0.538 65 D N 1.293 121.482 120.400 -0.352 0.000 2.479 65 D HA 0.279 4.919 4.640 -0.000 0.000 0.246 65 D C -2.164 174.090 176.300 -0.076 0.000 1.336 65 D CA -1.875 51.977 54.000 -0.246 0.000 0.967 65 D CB 2.343 42.893 40.800 -0.418 0.000 1.275 65 D HN -0.196 nan 8.370 nan 0.000 0.577 66 P HA -0.205 nan 4.420 nan 0.000 0.217 66 P C 1.485 178.813 177.300 0.046 0.000 1.151 66 P CA 0.752 63.877 63.100 0.042 0.000 0.849 66 P CB 0.355 32.083 31.700 0.046 0.000 0.787 67 V N 0.049 120.000 119.914 0.061 0.000 2.261 67 V HA -0.282 3.838 4.120 -0.000 0.000 0.246 67 V C 2.459 178.641 176.094 0.148 0.000 1.047 67 V CA 2.411 64.781 62.300 0.118 0.000 1.015 67 V CB -1.751 30.172 31.823 0.167 0.000 0.642 67 V HN 0.118 nan 8.190 nan 0.000 0.446 68 A N -0.104 122.765 122.820 0.082 0.000 1.902 68 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 68 A C 2.434 180.015 177.584 -0.005 0.000 1.181 68 A CA 2.130 54.089 52.037 -0.130 0.000 0.623 68 A CB -0.882 17.849 19.000 -0.448 0.000 0.818 68 A HN 0.594 nan 8.150 nan 0.000 0.443 69 A N 0.032 122.848 122.820 -0.006 0.000 1.908 69 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 69 A C 2.098 179.718 177.584 0.059 0.000 1.181 69 A CA 1.951 53.985 52.037 -0.004 0.000 0.627 69 A CB -0.458 18.540 19.000 -0.003 0.000 0.818 69 A HN 0.573 nan 8.150 nan 0.000 0.445 70 K N -0.785 119.649 120.400 0.056 0.000 2.217 70 K HA -0.078 4.241 4.320 -0.000 0.000 0.202 70 K C 2.029 178.650 176.600 0.035 0.000 1.051 70 K CA 1.092 57.409 56.287 0.051 0.000 0.952 70 K CB -0.027 32.501 32.500 0.047 0.000 0.736 70 K HN 0.691 nan 8.250 nan 0.000 0.453 71 E N 0.374 120.602 120.200 0.047 0.000 2.072 71 E HA -0.182 4.168 4.350 -0.000 0.000 0.190 71 E C 1.817 178.365 176.600 -0.087 0.000 0.982 71 E CA 0.715 57.117 56.400 0.003 0.000 0.803 71 E CB -0.037 29.710 29.700 0.079 0.000 0.755 71 E HN 0.283 nan 8.360 nan 0.000 0.453 72 Y N 1.063 121.268 120.300 -0.158 0.000 2.097 72 Y HA -0.264 4.286 4.550 -0.000 0.000 0.282 72 Y C 2.150 177.934 175.900 -0.193 0.000 1.152 72 Y CA 2.116 60.084 58.100 -0.220 0.000 1.136 72 Y CB -0.571 37.789 38.460 -0.167 0.000 0.975 72 Y HN 0.121 nan 8.280 nan 0.000 0.498 73 A N -0.527 122.331 122.820 0.062 0.000 1.892 73 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 73 A C 2.228 179.752 177.584 -0.101 0.000 1.188 73 A CA 2.569 54.614 52.037 0.014 0.000 0.631 73 A CB -1.500 17.537 19.000 0.062 0.000 0.822 73 A HN 0.551 nan 8.150 nan 0.000 0.447 74 T N -0.426 114.060 114.554 -0.114 0.000 2.699 74 T HA -0.189 4.161 4.350 -0.000 0.000 0.268 74 T C 2.058 176.643 174.700 -0.192 0.000 1.036 74 T CA 1.767 63.795 62.100 -0.121 0.000 1.147 74 T CB -0.249 68.556 68.868 -0.105 0.000 0.862 74 T HN 0.551 nan 8.240 nan 0.000 0.446 75 R N 0.099 120.367 120.500 -0.385 0.000 2.062 75 R HA 0.052 4.392 4.340 -0.000 0.000 0.231 75 R C 2.428 178.600 176.300 -0.214 0.000 1.136 75 R CA 0.956 56.746 56.100 -0.516 0.000 0.948 75 R CB -0.735 28.722 30.300 -1.404 0.000 0.845 75 R HN 0.202 nan 8.270 nan 0.000 0.430 76 L N 1.428 122.497 121.223 -0.258 0.000 2.081 76 L HA -0.171 4.169 4.340 -0.000 0.000 0.212 76 L C 2.097 178.983 176.870 0.027 0.000 1.080 76 L CA 1.427 56.289 54.840 0.038 0.000 0.754 76 L CB -0.563 41.446 42.059 -0.083 0.000 0.893 76 L HN 0.157 nan 8.230 nan 0.000 0.433 77 L N -0.444 120.764 121.223 -0.024 0.000 2.079 77 L HA -0.111 4.229 4.340 -0.000 0.000 0.210 77 L C 2.435 179.311 176.870 0.010 0.000 1.081 77 L CA 2.026 56.865 54.840 -0.002 0.000 0.752 77 L CB -1.059 40.994 42.059 -0.010 0.000 0.896 77 L HN 0.275 nan 8.230 nan 0.000 0.433 78 A N -0.411 122.415 122.820 0.011 0.000 1.855 78 A HA -0.141 4.179 4.320 -0.000 0.000 0.215 78 A C 2.243 179.852 177.584 0.043 0.000 1.191 78 A CA 1.897 53.950 52.037 0.026 0.000 0.613 78 A CB -0.889 18.128 19.000 0.030 0.000 0.829 78 A HN 0.477 nan 8.150 nan 0.000 0.442 79 L N -0.889 120.379 121.223 0.076 0.000 2.046 79 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 79 L C 2.781 179.663 176.870 0.020 0.000 1.077 79 L CA 1.829 56.700 54.840 0.052 0.000 0.747 79 L CB -0.581 41.514 42.059 0.058 0.000 0.896 79 L HN 0.536 nan 8.230 nan 0.000 0.432 80 R N 0.260 120.773 120.500 0.022 0.000 2.119 80 R HA -0.220 4.120 4.340 -0.000 0.000 0.246 80 R C 2.190 178.492 176.300 0.003 0.000 1.146 80 R CA 1.708 57.812 56.100 0.007 0.000 0.962 80 R CB -0.080 30.227 30.300 0.012 0.000 0.863 80 R HN 0.285 nan 8.270 nan 0.000 0.442 81 E N 0.244 120.449 120.200 0.009 0.000 2.112 81 E HA -0.166 4.184 4.350 -0.000 0.000 0.190 81 E C 1.749 178.351 176.600 0.002 0.000 0.979 81 E CA 0.905 57.308 56.400 0.005 0.000 0.814 81 E CB -0.029 29.676 29.700 0.008 0.000 0.762 81 E HN 0.508 nan 8.360 nan 0.000 0.460 82 E N 0.306 120.509 120.200 0.005 0.000 2.106 82 E HA -0.105 4.245 4.350 -0.000 0.000 0.192 82 E C 1.451 178.048 176.600 -0.005 0.000 0.984 82 E CA 0.631 57.032 56.400 0.002 0.000 0.806 82 E CB 0.170 29.874 29.700 0.008 0.000 0.750 82 E HN 0.163 nan 8.360 nan 0.000 0.458 83 L N 0.798 122.016 121.223 -0.010 0.000 2.769 83 L HA 0.156 4.496 4.340 -0.000 0.000 0.240 83 L C 1.778 178.637 176.870 -0.019 0.000 1.163 83 L CA -0.148 54.682 54.840 -0.017 0.000 0.962 83 L CB 0.088 42.131 42.059 -0.026 0.000 1.258 83 L HN 0.019 nan 8.230 nan 0.000 0.513 84 K N -0.597 119.795 120.400 -0.015 0.000 2.362 84 K HA -0.195 4.125 4.320 -0.000 0.000 0.202 84 K C 0.741 177.329 176.600 -0.019 0.000 1.045 84 K CA 1.538 57.815 56.287 -0.017 0.000 0.936 84 K CB -0.137 32.354 32.500 -0.014 0.000 0.747 84 K HN 0.307 nan 8.250 nan 0.000 0.467 85 D N 0.873 121.262 120.400 -0.017 0.000 2.234 85 D HA -0.067 4.573 4.640 -0.000 0.000 0.205 85 D C 1.172 177.461 176.300 -0.018 0.000 0.962 85 D CA 1.055 55.045 54.000 -0.016 0.000 0.855 85 D CB 0.263 41.055 40.800 -0.013 0.000 0.951 85 D HN 0.379 nan 8.370 nan 0.000 0.500 86 E N -0.409 119.779 120.200 -0.020 0.000 2.330 86 E HA 0.256 4.606 4.350 -0.000 0.000 0.200 86 E C 0.308 176.891 176.600 -0.029 0.000 0.922 86 E CA 0.223 56.610 56.400 -0.022 0.000 0.935 86 E CB 0.871 30.558 29.700 -0.021 0.000 0.917 86 E HN 0.121 nan 8.360 nan 0.000 0.491 87 L N 0.221 121.424 121.223 -0.033 0.000 2.333 87 L HA 0.543 4.883 4.340 -0.000 0.000 0.263 87 L C -0.585 176.261 176.870 -0.041 0.000 1.014 87 L CA -1.103 53.711 54.840 -0.044 0.000 0.820 87 L CB 1.995 44.022 42.059 -0.054 0.000 1.352 87 L HN -0.195 nan 8.230 nan 0.000 0.421 88 E N 2.316 122.485 120.200 -0.052 0.000 2.256 88 E HA 0.408 4.758 4.350 -0.000 0.000 0.243 88 E C -1.041 175.523 176.600 -0.061 0.000 0.925 88 E CA -0.205 56.169 56.400 -0.043 0.000 0.748 88 E CB 0.470 30.148 29.700 -0.037 0.000 1.206 88 E HN 0.370 nan 8.360 nan 0.000 0.428 89 I N 4.201 124.744 120.570 -0.046 0.000 2.416 89 I HA 0.245 4.415 4.170 -0.000 0.000 0.288 89 I C -0.082 176.014 176.117 -0.035 0.000 1.051 89 I CA -0.447 60.822 61.300 -0.050 0.000 1.375 89 I CB 0.834 38.816 38.000 -0.029 0.000 1.407 89 I HN 0.269 nan 8.210 nan 0.000 0.516 93 V N 5.881 125.801 119.914 0.011 0.000 2.218 93 V HA 0.355 4.475 4.120 -0.000 0.000 0.261 93 V C -0.828 175.065 176.094 -0.334 0.000 1.142 93 V CA -0.394 61.788 62.300 -0.197 0.000 0.965 93 V CB 0.051 31.743 31.823 -0.218 0.000 1.190 93 V HN 0.430 nan 8.190 nan 0.000 0.478 94 Y N 2.389 122.368 120.300 -0.536 0.000 2.342 94 Y HA 0.505 5.055 4.550 -0.000 0.000 0.334 94 Y C 0.652 176.238 175.900 -0.523 0.000 1.067 94 Y CA -1.521 56.283 58.100 -0.492 0.000 1.128 94 Y CB 1.340 39.668 38.460 -0.221 0.000 1.200 94 Y HN 0.460 nan 8.280 nan 0.000 0.464 95 F N -0.058 119.915 119.950 0.037 0.000 2.714 95 F HA 0.162 4.689 4.527 -0.000 0.000 0.294 95 F C 0.626 176.344 175.800 -0.136 0.000 1.120 95 F CA 0.068 58.054 58.000 -0.024 0.000 1.398 95 F CB 0.796 39.749 39.000 -0.078 0.000 1.120 95 F HN 0.451 nan 8.300 nan 0.000 0.589 96 E N 0.595 120.815 120.200 0.034 0.000 2.375 96 E HA 0.273 4.623 4.350 -0.000 0.000 0.280 96 E C -1.534 175.072 176.600 0.010 0.000 0.972 96 E CA -0.966 55.385 56.400 -0.081 0.000 0.782 96 E CB 1.962 31.568 29.700 -0.156 0.000 1.229 96 E HN -0.025 nan 8.360 nan 0.000 0.439 97 K N 3.878 124.288 120.400 0.015 0.000 2.358 97 K HA 0.459 4.779 4.320 -0.000 0.000 0.260 97 K C -2.564 174.051 176.600 0.026 0.000 0.956 97 K CA -2.111 54.212 56.287 0.060 0.000 0.834 97 K CB 1.409 33.969 32.500 0.101 0.000 1.102 97 K HN 0.268 nan 8.250 nan 0.000 0.431 98 P HA -0.029 nan 4.420 nan 0.000 0.262 98 P C -1.308 176.003 177.300 0.018 0.000 1.199 98 P CA 0.133 63.235 63.100 0.002 0.000 0.763 98 P CB 0.385 32.079 31.700 -0.009 0.000 0.790 99 R N 1.551 122.061 120.500 0.016 0.000 2.599 99 R HA 0.391 4.731 4.340 -0.000 0.000 0.295 99 R C 0.208 176.519 176.300 0.019 0.000 0.963 99 R CA -0.542 55.575 56.100 0.028 0.000 0.883 99 R CB 0.453 30.779 30.300 0.043 0.000 1.171 99 R HN 0.168 nan 8.270 nan 0.000 0.450 100 T N 1.450 116.016 114.554 0.020 0.000 2.822 100 T HA -0.138 4.212 4.350 -0.000 0.000 0.270 100 T C 0.415 175.124 174.700 0.015 0.000 1.064 100 T CA 2.336 64.444 62.100 0.015 0.000 1.131 100 T CB 0.012 68.890 68.868 0.016 0.000 0.858 100 T HN 0.804 nan 8.240 nan 0.000 0.483 101 T N -1.012 113.555 114.554 0.023 0.000 3.579 101 T HA 0.204 4.554 4.350 -0.000 0.000 0.182 101 T C 0.083 174.806 174.700 0.038 0.000 0.819 101 T CA -0.389 61.725 62.100 0.025 0.000 0.959 101 T CB 0.107 68.990 68.868 0.025 0.000 1.037 101 T HN -0.016 nan 8.240 nan 0.000 0.303 102 V N 1.570 121.513 119.914 0.048 0.000 2.904 102 V HA 0.754 4.874 4.120 -0.000 0.000 0.305 102 V C 0.755 176.899 176.094 0.083 0.000 1.067 102 V CA 0.459 62.799 62.300 0.066 0.000 1.044 102 V CB 0.702 32.562 31.823 0.061 0.000 1.050 102 V HN 1.112 nan 8.190 nan 0.000 0.475 103 G N 0.979 109.848 108.800 0.115 0.000 2.362 103 G HA2 0.041 4.001 3.960 -0.000 0.000 0.656 103 G HA3 0.041 4.001 3.960 -0.000 0.000 0.656 103 G C -1.340 173.699 174.900 0.232 0.000 1.376 103 G CA -0.653 44.541 45.100 0.156 0.000 0.971 103 G HN 1.173 nan 8.290 nan 0.000 0.636 104 W N 2.059 123.394 121.300 0.059 0.000 2.295 104 W HA 0.487 5.147 4.660 -0.000 0.000 0.335 104 W C 1.107 177.685 176.519 0.099 0.000 1.351 104 W CA -0.068 57.324 57.345 0.079 0.000 1.273 104 W CB 0.584 30.073 29.460 0.049 0.000 1.214 104 W HN 0.515 nan 8.180 nan 0.000 0.563 105 K N 5.406 125.685 120.400 -0.203 0.000 2.476 105 K HA 0.303 4.623 4.320 -0.000 0.000 0.196 105 K C 0.715 176.894 176.600 -0.702 0.000 1.025 105 K CA 0.618 56.714 56.287 -0.320 0.000 1.138 105 K CB -0.491 31.963 32.500 -0.076 0.000 0.860 105 K HN 0.803 nan 8.250 nan 0.000 0.515 106 G N 0.829 108.591 108.800 -1.729 0.000 2.699 106 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.686 106 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.686 106 G C 0.071 174.380 174.900 -0.984 0.000 1.301 106 G CA -0.632 43.434 45.100 -1.724 0.000 0.816 106 G HN 0.102 nan 8.290 nan 0.000 0.595 107 L N 0.608 121.624 121.223 -0.345 0.000 2.079 107 L HA 0.048 4.388 4.340 -0.000 0.000 0.210 107 L C 2.745 179.552 176.870 -0.106 0.000 1.081 107 L CA 2.600 57.514 54.840 0.123 0.000 0.752 107 L CB -0.536 41.691 42.059 0.280 0.000 0.896 107 L HN 0.656 nan 8.230 nan 0.000 0.433 108 I N -0.872 119.564 120.570 -0.224 0.000 2.235 108 I HA -0.228 3.942 4.170 -0.000 0.000 0.241 108 I C 2.037 178.051 176.117 -0.171 0.000 1.085 108 I CA 1.078 62.223 61.300 -0.258 0.000 1.378 108 I CB -0.507 37.319 38.000 -0.290 0.000 1.076 108 I HN 0.314 nan 8.210 nan 0.000 0.415 109 N N 0.314 118.918 118.700 -0.160 0.000 2.223 109 N HA -0.151 4.589 4.740 -0.000 0.000 0.185 109 N C 0.210 175.773 175.510 0.088 0.000 1.016 109 N CA 1.286 54.288 53.050 -0.081 0.000 0.863 109 N CB -0.107 38.303 38.487 -0.129 0.000 0.983 109 N HN 0.316 nan 8.380 nan 0.000 0.429 110 D N -1.146 119.288 120.400 0.057 0.000 2.668 110 D HA 0.234 4.874 4.640 -0.000 0.000 0.247 110 D C -2.174 174.238 176.300 0.185 0.000 1.268 110 D CA -1.628 52.481 54.000 0.183 0.000 0.842 110 D CB 1.108 42.101 40.800 0.323 0.000 1.399 110 D HN -0.172 nan 8.370 nan 0.000 0.530 111 P HA -0.158 nan 4.420 nan 0.000 0.216 111 P C 0.212 177.460 177.300 -0.086 0.000 1.154 111 P CA 1.322 64.330 63.100 -0.153 0.000 0.865 111 P CB 0.073 31.455 31.700 -0.529 0.000 0.789 115 N N 0.692 119.204 118.700 -0.312 0.000 2.753 115 N HA -0.225 4.515 4.740 -0.000 0.000 0.251 115 N C 1.217 176.109 175.510 -1.030 0.000 1.097 115 N CA 1.309 53.818 53.050 -0.902 0.000 0.786 115 N CB -1.553 36.653 38.487 -0.468 0.000 1.137 115 N HN 0.581 nan 8.380 nan 0.000 0.566 116 S N -0.468 114.942 115.700 -0.482 0.000 2.453 116 S HA -0.023 4.447 4.470 -0.000 0.000 0.231 116 S C 0.685 175.243 174.600 -0.070 0.000 1.005 116 S CA 0.409 58.499 58.200 -0.184 0.000 0.949 116 S CB -0.333 62.889 63.200 0.037 0.000 0.774 116 S HN 0.285 nan 8.310 nan 0.000 0.510 117 F N 1.553 121.554 119.950 0.085 0.000 2.969 117 F HA -0.124 4.403 4.527 -0.000 0.000 0.273 117 F C 0.157 175.971 175.800 0.023 0.000 0.986 117 F CA 0.000 58.021 58.000 0.034 0.000 0.926 117 F CB -2.606 36.406 39.000 0.021 0.000 0.887 117 F HN 0.318 nan 8.300 nan 0.000 0.816 118 Q N 1.179 121.075 119.800 0.159 0.000 3.181 118 Q HA 0.243 4.583 4.340 -0.000 0.000 0.293 118 Q C 1.982 177.998 176.000 0.027 0.000 1.406 118 Q CA -0.012 55.856 55.803 0.109 0.000 1.026 118 Q CB 0.015 28.852 28.738 0.166 0.000 1.630 118 Q HN 0.804 nan 8.270 nan 0.000 0.553 119 I N 0.734 121.320 120.570 0.028 0.000 2.335 119 I HA -0.327 3.843 4.170 -0.000 0.000 0.251 119 I C 1.226 177.296 176.117 -0.078 0.000 1.129 119 I CA 1.036 62.307 61.300 -0.048 0.000 1.402 119 I CB 0.322 38.281 38.000 -0.068 0.000 1.069 119 I HN 0.344 nan 8.210 nan 0.000 0.424 120 N N 0.857 119.538 118.700 -0.031 0.000 2.381 120 N HA -0.177 4.563 4.740 -0.000 0.000 0.182 120 N C 1.320 176.827 175.510 -0.004 0.000 1.025 120 N CA 1.141 54.179 53.050 -0.020 0.000 0.888 120 N CB -0.285 38.216 38.487 0.024 0.000 0.965 120 N HN 0.477 nan 8.380 nan 0.000 0.438 121 D N -0.005 120.394 120.400 -0.002 0.000 2.213 121 D HA 0.015 4.655 4.640 -0.000 0.000 0.205 121 D C 1.838 178.092 176.300 -0.076 0.000 0.961 121 D CA 0.473 54.476 54.000 0.006 0.000 0.853 121 D CB -0.006 40.820 40.800 0.043 0.000 0.967 121 D HN 0.246 nan 8.370 nan 0.000 0.496 122 G N 1.161 109.884 108.800 -0.128 0.000 2.433 122 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.216 122 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.216 122 G C 1.839 176.591 174.900 -0.248 0.000 1.186 122 G CA 0.287 45.268 45.100 -0.197 0.000 0.779 122 G HN 0.240 nan 8.290 nan 0.000 0.543 123 L N -0.110 120.985 121.223 -0.213 0.000 2.079 123 L HA -0.093 4.247 4.340 -0.000 0.000 0.210 123 L C 3.195 179.977 176.870 -0.146 0.000 1.081 123 L CA 1.144 55.857 54.840 -0.211 0.000 0.752 123 L CB -0.383 41.553 42.059 -0.204 0.000 0.896 123 L HN 0.167 nan 8.230 nan 0.000 0.433 124 R N 0.033 120.496 120.500 -0.062 0.000 2.075 124 R HA -0.080 4.260 4.340 -0.000 0.000 0.232 124 R C 2.280 178.430 176.300 -0.250 0.000 1.126 124 R CA 1.259 57.353 56.100 -0.010 0.000 0.963 124 R CB -0.342 30.068 30.300 0.184 0.000 0.858 124 R HN 0.350 nan 8.270 nan 0.000 0.435 125 I N 0.694 121.158 120.570 -0.178 0.000 2.163 125 I HA -0.225 3.945 4.170 -0.000 0.000 0.240 125 I C 2.697 178.659 176.117 -0.258 0.000 1.081 125 I CA 1.168 62.361 61.300 -0.180 0.000 1.353 125 I CB -0.490 37.447 38.000 -0.106 0.000 1.054 125 I HN 0.143 nan 8.210 nan 0.000 0.407 126 A N 0.960 123.553 122.820 -0.377 0.000 1.851 126 A HA -0.286 4.034 4.320 -0.000 0.000 0.216 126 A C 2.450 179.857 177.584 -0.295 0.000 1.195 126 A CA 2.158 53.843 52.037 -0.586 0.000 0.622 126 A CB -0.806 17.529 19.000 -1.109 0.000 0.831 126 A HN 0.354 nan 8.150 nan 0.000 0.444 127 R N -0.296 120.022 120.500 -0.303 0.000 2.096 127 R HA -0.159 4.181 4.340 -0.000 0.000 0.235 127 R C 2.289 178.364 176.300 -0.374 0.000 1.127 127 R CA 1.904 57.864 56.100 -0.234 0.000 0.968 127 R CB -0.239 29.960 30.300 -0.169 0.000 0.861 127 R HN 0.572 nan 8.270 nan 0.000 0.440 128 K N 0.254 120.242 120.400 -0.686 0.000 2.097 128 K HA -0.153 4.167 4.320 -0.000 0.000 0.205 128 K C 2.069 178.545 176.600 -0.208 0.000 1.050 128 K CA 1.114 57.011 56.287 -0.650 0.000 0.938 128 K CB -0.106 31.961 32.500 -0.722 0.000 0.718 128 K HN 0.140 nan 8.250 nan 0.000 0.442 129 L N 1.654 122.803 121.223 -0.123 0.000 2.017 129 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 129 L C 1.962 178.862 176.870 0.051 0.000 1.073 129 L CA 1.540 56.386 54.840 0.010 0.000 0.745 129 L CB -0.466 41.650 42.059 0.095 0.000 0.894 129 L HN 0.197 nan 8.230 nan 0.000 0.432 130 L N -1.253 120.019 121.223 0.080 0.000 2.012 130 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 130 L C 2.529 179.434 176.870 0.059 0.000 1.073 130 L CA 1.273 56.172 54.840 0.097 0.000 0.748 130 L CB -0.786 41.353 42.059 0.134 0.000 0.891 130 L HN 0.379 nan 8.230 nan 0.000 0.431 131 L N 0.006 121.245 121.223 0.027 0.000 2.013 131 L HA -0.274 4.066 4.340 -0.000 0.000 0.212 131 L C 2.115 179.016 176.870 0.051 0.000 1.073 131 L CA 1.987 56.853 54.840 0.044 0.000 0.753 131 L CB -0.813 41.277 42.059 0.050 0.000 0.890 131 L HN 0.258 nan 8.230 nan 0.000 0.432 132 D N -0.380 120.044 120.400 0.040 0.000 2.097 132 D HA -0.179 4.461 4.640 -0.000 0.000 0.197 132 D C 2.373 178.702 176.300 0.047 0.000 0.984 132 D CA 1.872 55.900 54.000 0.047 0.000 0.826 132 D CB -0.160 40.665 40.800 0.041 0.000 0.973 132 D HN 0.448 nan 8.370 nan 0.000 0.460 133 I N 1.399 121.999 120.570 0.049 0.000 2.091 133 I HA -0.292 3.878 4.170 -0.000 0.000 0.239 133 I C 2.248 178.397 176.117 0.052 0.000 1.061 133 I CA 0.970 62.300 61.300 0.051 0.000 1.317 133 I CB -0.359 37.676 38.000 0.058 0.000 1.031 133 I HN -0.008 nan 8.210 nan 0.000 0.401 134 N N 0.719 119.454 118.700 0.057 0.000 2.069 134 N HA -0.260 4.480 4.740 -0.000 0.000 0.191 134 N C 1.539 177.081 175.510 0.053 0.000 1.031 134 N CA 2.075 55.160 53.050 0.058 0.000 0.852 134 N CB -0.517 38.007 38.487 0.062 0.000 1.018 134 N HN 0.409 nan 8.380 nan 0.000 0.423 135 D N 0.357 120.787 120.400 0.051 0.000 2.221 135 D HA -0.107 4.533 4.640 -0.000 0.000 0.204 135 D C 1.880 178.206 176.300 0.043 0.000 0.982 135 D CA 1.352 55.380 54.000 0.048 0.000 0.857 135 D CB -0.035 40.795 40.800 0.051 0.000 0.934 135 D HN 0.245 nan 8.370 nan 0.000 0.475 136 S N -1.686 114.039 115.700 0.041 0.000 2.522 136 S HA 0.183 4.653 4.470 -0.000 0.000 0.227 136 S C 1.785 176.407 174.600 0.037 0.000 0.986 136 S CA 0.771 58.992 58.200 0.034 0.000 0.929 136 S CB 0.219 63.436 63.200 0.029 0.000 0.769 136 S HN 0.493 nan 8.310 nan 0.000 0.529 137 G N 0.084 108.911 108.800 0.045 0.000 2.168 137 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.197 137 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.197 137 G C -0.343 174.588 174.900 0.052 0.000 0.997 137 G CA -0.010 45.121 45.100 0.052 0.000 0.658 137 G HN 0.702 nan 8.290 nan 0.000 0.513 138 L N 2.241 123.493 121.223 0.048 0.000 2.262 138 L HA 0.715 5.055 4.340 -0.000 0.000 0.288 138 L C -2.058 174.847 176.870 0.057 0.000 1.035 138 L CA -2.401 52.468 54.840 0.048 0.000 0.820 138 L CB 0.963 43.048 42.059 0.042 0.000 1.204 138 L HN -0.119 nan 8.230 nan 0.000 0.424 139 P HA 0.298 nan 4.420 nan 0.000 0.270 139 P C -1.385 175.957 177.300 0.070 0.000 1.223 139 P CA -0.183 62.961 63.100 0.073 0.000 0.785 139 P CB 0.745 32.490 31.700 0.076 0.000 0.923 140 A N 1.128 123.999 122.820 0.084 0.000 2.414 140 A HA 0.768 5.088 4.320 -0.000 0.000 0.306 140 A C -1.093 176.558 177.584 0.112 0.000 1.054 140 A CA -0.624 51.460 52.037 0.078 0.000 0.724 140 A CB 1.460 20.498 19.000 0.063 0.000 1.267 140 A HN 0.482 nan 8.150 nan 0.000 0.418 141 A N 1.028 123.924 122.820 0.128 0.000 2.342 141 A HA 0.888 5.208 4.320 -0.000 0.000 0.323 141 A C 0.235 177.912 177.584 0.154 0.000 1.125 141 A CA 0.073 52.262 52.037 0.253 0.000 0.785 141 A CB 1.239 20.453 19.000 0.357 0.000 1.221 141 A HN 1.961 nan 8.150 nan 0.000 0.463 142 G N 0.065 108.813 108.800 -0.088 0.000 3.015 142 G HA2 0.623 4.583 3.960 -0.000 0.000 0.281 142 G HA3 0.623 4.583 3.960 -0.000 0.000 0.281 142 G C -1.118 173.201 174.900 -0.968 0.000 1.386 142 G CA -0.427 44.342 45.100 -0.552 0.000 0.959 142 G HN 0.829 nan 8.290 nan 0.000 0.522 143 E N -0.959 118.448 120.200 -1.323 0.000 2.256 143 E HA 0.614 4.964 4.350 -0.000 0.000 0.267 143 E C -1.630 174.454 176.600 -0.860 0.000 0.892 143 E CA -0.800 54.965 56.400 -1.057 0.000 0.775 143 E CB 1.911 30.979 29.700 -1.055 0.000 1.207 143 E HN 0.243 nan 8.360 nan 0.000 0.420 144 F N 4.315 124.104 119.950 -0.268 0.000 2.445 144 F HA 0.294 4.821 4.527 -0.000 0.000 0.348 144 F C 0.711 176.462 175.800 -0.082 0.000 1.125 144 F CA -0.660 57.242 58.000 -0.163 0.000 0.983 144 F CB 1.091 39.989 39.000 -0.171 0.000 1.198 144 F HN 0.425 nan 8.300 nan 0.000 0.436 145 L N 1.219 122.521 121.223 0.132 0.000 2.416 145 L HA 0.098 4.438 4.340 -0.000 0.000 0.216 145 L C 0.009 177.004 176.870 0.208 0.000 1.098 145 L CA 0.279 55.196 54.840 0.128 0.000 0.840 145 L CB -0.289 41.794 42.059 0.041 0.000 0.981 145 L HN 0.564 nan 8.230 nan 0.000 0.462 149 T N 2.742 117.370 114.554 0.123 0.000 2.699 149 T HA -0.127 4.223 4.350 -0.000 0.000 0.268 149 T C -0.977 173.838 174.700 0.190 0.000 1.036 149 T CA 2.078 64.291 62.100 0.188 0.000 1.147 149 T CB -1.211 67.748 68.868 0.153 0.000 0.862 149 T HN 0.209 nan 8.240 nan 0.000 0.446 150 P HA -0.135 nan 4.420 nan 0.000 0.216 150 P C 1.740 178.965 177.300 -0.125 0.000 1.154 150 P CA 1.077 63.961 63.100 -0.360 0.000 0.865 150 P CB -0.119 31.177 31.700 -0.674 0.000 0.789 151 Q N -1.947 117.802 119.800 -0.085 0.000 2.234 151 Q HA -0.181 4.159 4.340 -0.000 0.000 0.206 151 Q C 1.806 177.659 176.000 -0.245 0.000 0.980 151 Q CA 1.612 57.299 55.803 -0.193 0.000 0.869 151 Q CB -0.653 27.915 28.738 -0.283 0.000 0.912 151 Q HN 0.499 nan 8.270 nan 0.000 0.436 152 Y N -1.183 119.101 120.300 -0.026 0.000 2.503 152 Y HA 0.077 4.627 4.550 -0.000 0.000 0.278 152 Y C 1.890 177.807 175.900 0.030 0.000 1.111 152 Y CA 0.476 58.575 58.100 -0.001 0.000 1.270 152 Y CB 0.423 38.881 38.460 -0.003 0.000 1.063 152 Y HN -0.034 nan 8.280 nan 0.000 0.548 153 L N -2.489 118.865 121.223 0.218 0.000 2.902 153 L HA 0.365 4.705 4.340 -0.000 0.000 0.254 153 L C 2.307 179.310 176.870 0.222 0.000 1.115 153 L CA 0.519 55.490 54.840 0.217 0.000 0.947 153 L CB -0.438 41.788 42.059 0.279 0.000 1.369 153 L HN -0.027 nan 8.230 nan 0.000 0.538 154 A N 1.870 124.811 122.820 0.201 0.000 1.929 154 A HA -0.325 3.995 4.320 -0.000 0.000 0.221 154 A C 1.901 179.564 177.584 0.132 0.000 1.211 154 A CA 2.523 54.671 52.037 0.186 0.000 0.657 154 A CB -0.902 18.067 19.000 -0.053 0.000 0.827 154 A HN 0.672 nan 8.150 nan 0.000 0.462 155 D N -0.733 119.708 120.400 0.068 0.000 2.389 155 D HA -0.050 4.590 4.640 -0.000 0.000 0.221 155 D C 0.786 177.129 176.300 0.072 0.000 0.974 155 D CA 0.614 54.645 54.000 0.051 0.000 0.923 155 D CB -0.275 40.537 40.800 0.019 0.000 0.892 155 D HN 0.507 nan 8.370 nan 0.000 0.518 159 W N 0.852 122.176 121.300 0.040 0.000 3.479 159 W HA 0.619 5.279 4.660 -0.000 0.000 0.304 159 W C -0.919 175.585 176.519 -0.026 0.000 1.243 159 W CA -0.120 57.245 57.345 0.033 0.000 1.202 159 W CB 0.958 30.447 29.460 0.049 0.000 1.346 159 W HN 0.181 nan 8.180 nan 0.000 0.539 160 G N 1.579 109.935 108.800 -0.740 0.000 2.605 160 G HA2 0.848 4.808 3.960 -0.000 0.000 0.296 160 G HA3 0.848 4.808 3.960 -0.000 0.000 0.296 160 G C -1.946 172.141 174.900 -1.355 0.000 1.304 160 G CA -0.484 44.153 45.100 -0.772 0.000 0.941 160 G HN 1.034 nan 8.290 nan 0.000 0.475 161 A N 0.618 122.919 122.820 -0.865 0.000 2.393 161 A HA 0.702 5.022 4.320 -0.000 0.000 0.306 161 A C -0.936 176.376 177.584 -0.452 0.000 1.050 161 A CA -0.556 51.075 52.037 -0.677 0.000 0.724 161 A CB 1.341 20.226 19.000 -0.192 0.000 1.248 161 A HN 0.532 nan 8.150 nan 0.000 0.424 162 I N 3.021 123.299 120.570 -0.486 0.000 2.307 162 I HA 0.281 4.451 4.170 -0.000 0.000 0.289 162 I C 1.226 177.230 176.117 -0.189 0.000 1.021 162 I CA 0.022 61.112 61.300 -0.350 0.000 1.224 162 I CB 0.394 38.077 38.000 -0.528 0.000 1.376 162 I HN 0.823 nan 8.210 nan 0.000 0.470 163 G N 4.245 112.965 108.800 -0.133 0.000 2.690 163 G HA2 0.221 4.181 3.960 -0.000 0.000 0.239 163 G HA3 0.221 4.181 3.960 -0.000 0.000 0.239 163 G C 1.077 175.939 174.900 -0.063 0.000 1.233 163 G CA 0.266 45.317 45.100 -0.082 0.000 0.847 163 G HN 0.774 nan 8.290 nan 0.000 0.588 164 A N 1.069 123.862 122.820 -0.044 0.000 1.892 164 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 164 A C 2.426 179.986 177.584 -0.040 0.000 1.188 164 A CA 1.762 53.785 52.037 -0.025 0.000 0.631 164 A CB -0.357 18.629 19.000 -0.023 0.000 0.822 164 A HN 0.697 nan 8.150 nan 0.000 0.447 165 R N -0.850 119.613 120.500 -0.061 0.000 2.241 165 R HA -0.075 4.265 4.340 -0.000 0.000 0.224 165 R C 1.560 177.788 176.300 -0.121 0.000 1.101 165 R CA 1.578 57.634 56.100 -0.073 0.000 0.995 165 R CB -0.303 29.956 30.300 -0.068 0.000 0.870 165 R HN 0.783 nan 8.270 nan 0.000 0.463 166 T N -5.197 109.253 114.554 -0.174 0.000 3.003 166 T HA 0.094 4.444 4.350 -0.000 0.000 0.261 166 T C 1.585 176.199 174.700 -0.144 0.000 1.003 166 T CA -0.080 61.838 62.100 -0.303 0.000 0.917 166 T CB 0.474 68.898 68.868 -0.740 0.000 1.084 166 T HN -0.129 nan 8.240 nan 0.000 0.522 167 T N 2.485 117.027 114.554 -0.020 0.000 2.760 167 T HA -0.141 4.209 4.350 -0.000 0.000 0.269 167 T C 1.540 176.276 174.700 0.059 0.000 1.047 167 T CA 1.873 64.054 62.100 0.135 0.000 1.139 167 T CB -0.252 68.703 68.868 0.145 0.000 0.855 167 T HN 0.654 nan 8.240 nan 0.000 0.471 168 E N 0.579 120.777 120.200 -0.003 0.000 2.474 168 E HA 0.101 4.451 4.350 -0.000 0.000 0.194 168 E C 0.571 177.163 176.600 -0.014 0.000 1.041 168 E CA -0.207 56.179 56.400 -0.022 0.000 0.874 168 E CB 0.208 29.892 29.700 -0.026 0.000 0.914 168 E HN 0.217 nan 8.360 nan 0.000 0.498 169 S N 0.827 116.526 115.700 -0.001 0.000 2.488 169 S HA -0.027 4.443 4.470 -0.000 0.000 0.278 169 S C 0.902 175.539 174.600 0.062 0.000 1.259 169 S CA -0.228 57.999 58.200 0.045 0.000 1.061 169 S CB 1.200 64.456 63.200 0.093 0.000 0.910 169 S HN 0.380 nan 8.310 nan 0.000 0.491 170 Q N 3.790 123.598 119.800 0.014 0.000 2.096 170 Q HA -0.127 4.213 4.340 -0.000 0.000 0.204 170 Q C 1.788 177.741 176.000 -0.079 0.000 0.982 170 Q CA 2.139 57.916 55.803 -0.044 0.000 0.850 170 Q CB -0.186 28.525 28.738 -0.044 0.000 0.901 170 Q HN 0.843 nan 8.270 nan 0.000 0.422 171 V N 0.241 120.126 119.914 -0.049 0.000 2.287 171 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 171 V C 1.851 177.766 176.094 -0.298 0.000 1.053 171 V CA 2.412 64.614 62.300 -0.163 0.000 1.027 171 V CB -0.979 30.741 31.823 -0.172 0.000 0.646 171 V HN 0.457 nan 8.190 nan 0.000 0.447 172 H N -0.099 118.876 119.070 -0.158 0.000 2.421 172 H HA -0.046 4.510 4.556 -0.000 0.000 0.298 172 H C 2.488 177.747 175.328 -0.116 0.000 1.087 172 H CA 1.478 57.431 56.048 -0.157 0.000 1.330 172 H CB -0.198 29.517 29.762 -0.077 0.000 1.388 172 H HN 0.347 nan 8.280 nan 0.000 0.526 173 R N 0.538 121.060 120.500 0.037 0.000 2.066 173 R HA -0.091 4.249 4.340 -0.000 0.000 0.232 173 R C 2.091 178.303 176.300 -0.146 0.000 1.131 173 R CA 1.445 57.568 56.100 0.039 0.000 0.955 173 R CB -0.053 30.197 30.300 -0.084 0.000 0.851 173 R HN 0.499 nan 8.270 nan 0.000 0.432 174 E N 0.803 120.809 120.200 -0.325 0.000 2.085 174 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 174 E C 1.970 178.327 176.600 -0.405 0.000 0.994 174 E CA 1.184 57.372 56.400 -0.352 0.000 0.801 174 E CB -0.224 29.324 29.700 -0.253 0.000 0.743 174 E HN 0.114 nan 8.360 nan 0.000 0.453 175 L N 1.375 122.159 121.223 -0.731 0.000 1.989 175 L HA -0.154 4.186 4.340 -0.000 0.000 0.211 175 L C 2.271 178.895 176.870 -0.409 0.000 1.071 175 L CA 2.332 56.584 54.840 -0.980 0.000 0.749 175 L CB -0.910 40.657 42.059 -0.820 0.000 0.890 175 L HN 0.050 nan 8.230 nan 0.000 0.431 176 A N -0.828 121.857 122.820 -0.225 0.000 2.076 176 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 176 A C 2.396 179.974 177.584 -0.009 0.000 1.160 176 A CA 1.811 53.784 52.037 -0.106 0.000 0.653 176 A CB -1.097 17.887 19.000 -0.027 0.000 0.801 176 A HN 0.741 nan 8.150 nan 0.000 0.455 177 S N -1.462 114.256 115.700 0.030 0.000 2.522 177 S HA 0.189 4.659 4.470 -0.000 0.000 0.227 177 S C 1.509 176.169 174.600 0.100 0.000 0.986 177 S CA 0.973 59.241 58.200 0.113 0.000 0.929 177 S CB -0.197 63.150 63.200 0.245 0.000 0.769 177 S HN 0.624 nan 8.310 nan 0.000 0.529 178 G N 0.512 109.359 108.800 0.080 0.000 3.062 178 G HA2 0.390 4.350 3.960 -0.000 0.000 0.228 178 G HA3 0.390 4.350 3.960 -0.000 0.000 0.228 178 G C 0.251 175.168 174.900 0.029 0.000 1.094 178 G CA -0.493 44.674 45.100 0.113 0.000 0.782 178 G HN 0.419 nan 8.290 nan 0.000 0.541 179 L N 1.502 122.703 121.223 -0.036 0.000 2.456 179 L HA 0.123 4.463 4.340 -0.000 0.000 0.272 179 L C 1.205 178.057 176.870 -0.030 0.000 1.189 179 L CA -0.277 54.518 54.840 -0.075 0.000 0.846 179 L CB 1.370 43.364 42.059 -0.108 0.000 1.111 179 L HN -0.000 nan 8.230 nan 0.000 0.475 180 S N 0.736 116.422 115.700 -0.024 0.000 2.650 180 S HA 0.037 4.507 4.470 -0.000 0.000 0.219 180 S C 0.170 174.778 174.600 0.013 0.000 0.960 180 S CA -0.337 57.860 58.200 -0.005 0.000 0.925 180 S CB -0.466 62.729 63.200 -0.007 0.000 0.775 180 S HN 0.773 nan 8.310 nan 0.000 0.525 181 C N -0.727 118.581 119.300 0.015 0.000 2.971 181 C HA 0.760 5.219 4.460 -0.000 0.000 0.310 181 C C -3.233 171.749 174.990 -0.013 0.000 1.285 181 C CA -3.052 55.986 59.018 0.032 0.000 1.593 181 C CB 0.748 28.527 27.740 0.064 0.000 2.076 181 C HN 0.010 nan 8.230 nan 0.000 0.472 182 P HA 0.314 nan 4.420 nan 0.000 0.268 182 P C -0.742 176.349 177.300 -0.348 0.000 1.205 182 P CA 0.162 63.258 63.100 -0.005 0.000 0.771 182 P CB 0.471 32.312 31.700 0.236 0.000 0.858 183 V N 2.962 122.647 119.914 -0.382 0.000 2.555 183 V HA 0.702 4.822 4.120 -0.000 0.000 0.302 183 V C 0.620 176.250 176.094 -0.772 0.000 1.038 183 V CA -0.470 61.422 62.300 -0.680 0.000 0.887 183 V CB 2.014 33.526 31.823 -0.518 0.000 0.991 183 V HN 0.693 nan 8.190 nan 0.000 0.434 184 G N 2.864 111.056 108.800 -1.012 0.000 2.487 184 G HA2 0.660 4.620 3.960 -0.000 0.000 0.314 184 G HA3 0.660 4.620 3.960 -0.000 0.000 0.314 184 G C -1.201 173.421 174.900 -0.463 0.000 1.267 184 G CA -0.315 44.360 45.100 -0.708 0.000 0.937 184 G HN 0.383 nan 8.290 nan 0.000 0.481 185 F N 1.663 121.503 119.950 -0.183 0.000 2.408 185 F HA 0.398 4.925 4.527 -0.000 0.000 0.344 185 F C 1.038 176.831 175.800 -0.012 0.000 1.112 185 F CA -0.473 57.474 58.000 -0.088 0.000 1.096 185 F CB 1.834 40.791 39.000 -0.071 0.000 1.129 185 F HN 0.109 nan 8.300 nan 0.000 0.486 186 K N 3.352 123.837 120.400 0.141 0.000 2.118 186 K HA 0.198 4.518 4.320 -0.000 0.000 0.264 186 K C 0.064 176.721 176.600 0.095 0.000 1.000 186 K CA -0.810 55.541 56.287 0.106 0.000 0.929 186 K CB 0.765 33.292 32.500 0.044 0.000 1.021 186 K HN 0.696 nan 8.250 nan 0.000 0.463 187 N N 0.196 118.941 118.700 0.075 0.000 2.444 187 N HA 0.014 4.754 4.740 -0.000 0.000 0.255 187 N C 0.338 175.863 175.510 0.025 0.000 1.255 187 N CA -0.443 52.636 53.050 0.048 0.000 0.933 187 N CB 0.374 38.883 38.487 0.036 0.000 1.143 187 N HN 0.551 nan 8.380 nan 0.000 0.453 188 G N 0.012 108.820 108.800 0.012 0.000 2.760 188 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.236 188 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.236 188 G C 0.894 175.794 174.900 -0.000 0.000 1.243 188 G CA -0.040 45.061 45.100 0.002 0.000 0.850 188 G HN 0.663 nan 8.290 nan 0.000 0.595 189 T N 0.867 115.420 114.554 -0.003 0.000 2.684 189 T HA -0.193 4.157 4.350 -0.000 0.000 0.267 189 T C 2.036 176.738 174.700 0.002 0.000 1.036 189 T CA 2.094 64.195 62.100 0.001 0.000 1.148 189 T CB -0.348 68.520 68.868 0.000 0.000 0.863 189 T HN 0.795 nan 8.240 nan 0.000 0.436 190 D N 0.337 120.736 120.400 -0.002 0.000 2.371 190 D HA 0.199 4.839 4.640 -0.000 0.000 0.221 190 D C 1.441 177.733 176.300 -0.012 0.000 0.986 190 D CA 0.912 54.909 54.000 -0.004 0.000 0.899 190 D CB -0.539 40.259 40.800 -0.003 0.000 0.902 190 D HN 0.551 nan 8.370 nan 0.000 0.530 191 G N -1.157 107.635 108.800 -0.015 0.000 2.211 191 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.201 191 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.201 191 G C 0.423 175.309 174.900 -0.023 0.000 0.997 191 G CA -0.057 45.024 45.100 -0.031 0.000 0.652 191 G HN 0.390 nan 8.290 nan 0.000 0.500 192 T N 1.969 116.516 114.554 -0.012 0.000 2.891 192 T HA 0.231 4.581 4.350 -0.000 0.000 0.296 192 T C 1.673 176.373 174.700 -0.001 0.000 1.025 192 T CA 0.671 62.767 62.100 -0.006 0.000 1.149 192 T CB 0.772 69.637 68.868 -0.006 0.000 1.007 192 T HN 0.175 nan 8.240 nan 0.000 0.528 193 I N 2.177 122.748 120.570 0.002 0.000 3.172 193 I HA 0.093 4.263 4.170 -0.000 0.000 0.278 193 I C 2.200 178.317 176.117 0.001 0.000 1.174 193 I CA 0.501 61.807 61.300 0.010 0.000 1.445 193 I CB -0.755 37.256 38.000 0.018 0.000 1.175 193 I HN 0.479 nan 8.210 nan 0.000 0.447 194 K N 2.096 122.493 120.400 -0.005 0.000 2.059 194 K HA -0.186 4.134 4.320 -0.000 0.000 0.212 194 K C 2.113 178.692 176.600 -0.035 0.000 1.050 194 K CA 2.146 58.423 56.287 -0.016 0.000 0.927 194 K CB -0.782 31.709 32.500 -0.014 0.000 0.714 194 K HN 0.291 nan 8.250 nan 0.000 0.447 195 V N -1.561 118.334 119.914 -0.032 0.000 2.282 195 V HA -0.258 3.862 4.120 -0.000 0.000 0.249 195 V C 2.164 178.207 176.094 -0.085 0.000 1.057 195 V CA 2.265 64.535 62.300 -0.050 0.000 1.032 195 V CB -1.554 30.252 31.823 -0.029 0.000 0.645 195 V HN 0.286 nan 8.190 nan 0.000 0.447 196 A N 0.336 123.126 122.820 -0.050 0.000 1.969 196 A HA 0.019 4.339 4.320 -0.000 0.000 0.218 196 A C 2.211 179.713 177.584 -0.137 0.000 1.169 196 A CA 1.953 53.954 52.037 -0.060 0.000 0.635 196 A CB -0.625 18.405 19.000 0.049 0.000 0.810 196 A HN 0.618 nan 8.150 nan 0.000 0.445 197 I N -0.253 120.267 120.570 -0.084 0.000 2.193 197 I HA -0.187 3.983 4.170 -0.000 0.000 0.240 197 I C 1.825 177.865 176.117 -0.129 0.000 1.084 197 I CA 1.311 62.565 61.300 -0.077 0.000 1.365 197 I CB -0.470 37.512 38.000 -0.031 0.000 1.064 197 I HN 0.253 nan 8.210 nan 0.000 0.410 198 D N 1.399 121.724 120.400 -0.126 0.000 2.123 198 D HA -0.187 4.453 4.640 -0.000 0.000 0.196 198 D C 2.231 178.395 176.300 -0.226 0.000 0.992 198 D CA 1.622 55.544 54.000 -0.130 0.000 0.833 198 D CB -0.217 40.523 40.800 -0.098 0.000 0.954 198 D HN 0.354 nan 8.370 nan 0.000 0.455 199 A N 1.541 124.137 122.820 -0.374 0.000 1.859 199 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 199 A C 2.431 179.542 177.584 -0.789 0.000 1.198 199 A CA 1.372 52.971 52.037 -0.731 0.000 0.629 199 A CB -0.985 17.266 19.000 -1.248 0.000 0.830 199 A HN 0.212 nan 8.150 nan 0.000 0.446 200 I N 0.030 120.197 120.570 -0.672 0.000 2.185 200 I HA -0.345 3.825 4.170 -0.000 0.000 0.246 200 I C 2.255 178.291 176.117 -0.134 0.000 1.088 200 I CA 1.583 62.699 61.300 -0.306 0.000 1.347 200 I CB -0.626 37.310 38.000 -0.106 0.000 1.041 200 I HN 0.397 nan 8.210 nan 0.000 0.415 201 N N 0.999 119.626 118.700 -0.121 0.000 2.106 201 N HA -0.101 4.639 4.740 -0.000 0.000 0.188 201 N C 1.966 177.468 175.510 -0.013 0.000 1.029 201 N CA 1.632 54.655 53.050 -0.045 0.000 0.848 201 N CB -0.305 38.159 38.487 -0.037 0.000 1.007 201 N HN 0.357 nan 8.380 nan 0.000 0.423 202 A N 1.262 124.058 122.820 -0.040 0.000 1.902 202 A HA -0.003 4.317 4.320 -0.000 0.000 0.217 202 A C 2.320 179.993 177.584 0.148 0.000 1.181 202 A CA 1.919 53.995 52.037 0.065 0.000 0.623 202 A CB -0.824 18.152 19.000 -0.041 0.000 0.818 202 A HN 0.319 nan 8.150 nan 0.000 0.443 203 A N -0.668 122.174 122.820 0.035 0.000 2.125 203 A HA 0.134 4.454 4.320 -0.000 0.000 0.219 203 A C 2.175 179.842 177.584 0.138 0.000 1.156 203 A CA 1.691 53.806 52.037 0.130 0.000 0.671 203 A CB -1.042 18.091 19.000 0.221 0.000 0.794 203 A HN 0.751 nan 8.150 nan 0.000 0.459 204 G N -1.170 107.688 108.800 0.097 0.000 2.650 204 G HA2 0.371 4.331 3.960 -0.000 0.000 0.214 204 G HA3 0.371 4.331 3.960 -0.000 0.000 0.214 204 G C 0.662 175.598 174.900 0.059 0.000 1.136 204 G CA 0.781 45.927 45.100 0.076 0.000 0.789 204 G HN 0.798 nan 8.290 nan 0.000 0.536 205 A N -0.061 122.799 122.820 0.068 0.000 2.248 205 A HA 0.795 5.115 4.320 -0.000 0.000 0.316 205 A C -2.760 174.742 177.584 -0.136 0.000 1.101 205 A CA -1.513 50.490 52.037 -0.057 0.000 0.875 205 A CB 1.043 19.960 19.000 -0.138 0.000 1.207 205 A HN 0.058 nan 8.150 nan 0.000 0.504 206 P HA 0.432 nan 4.420 nan 0.000 0.285 206 P C -0.790 176.269 177.300 -0.401 0.000 1.259 206 P CA 0.312 63.303 63.100 -0.182 0.000 0.794 206 P CB 0.737 32.366 31.700 -0.118 0.000 0.940 207 H N 0.385 119.493 119.070 0.064 0.000 2.941 207 H HA 0.474 5.030 4.556 -0.000 0.000 0.344 207 H C -0.921 174.470 175.328 0.105 0.000 1.235 207 H CA -0.433 55.665 56.048 0.084 0.000 1.149 207 H CB 1.539 31.362 29.762 0.102 0.000 1.885 207 H HN 0.313 nan 8.280 nan 0.000 0.558 208 C N 2.322 121.785 119.300 0.271 0.000 2.441 208 C HA 0.606 5.066 4.460 -0.000 0.000 0.318 208 C C -0.833 174.300 174.990 0.238 0.000 1.222 208 C CA -0.718 58.391 59.018 0.152 0.000 1.474 208 C CB -0.815 26.971 27.740 0.076 0.000 2.125 208 C HN 0.619 nan 8.230 nan 0.000 0.479 209 F N 1.586 121.534 119.950 -0.004 0.000 2.654 209 F HA 0.788 5.315 4.527 -0.000 0.000 0.308 209 F C -1.510 174.265 175.800 -0.041 0.000 1.108 209 F CA -1.330 56.651 58.000 -0.033 0.000 0.957 209 F CB 0.597 39.560 39.000 -0.062 0.000 1.309 209 F HN 0.294 nan 8.300 nan 0.000 0.446 210 L N 2.708 123.983 121.223 0.087 0.000 2.375 210 L HA 0.716 5.056 4.340 -0.000 0.000 0.271 210 L C 0.343 177.231 176.870 0.030 0.000 1.107 210 L CA -0.337 54.489 54.840 -0.023 0.000 0.806 210 L CB 1.300 43.361 42.059 0.003 0.000 1.146 210 L HN 1.007 nan 8.230 nan 0.000 0.447 211 S N 1.186 116.848 115.700 -0.062 0.000 3.319 211 S HA 0.612 5.082 4.470 -0.000 0.000 0.310 211 S C -1.583 172.989 174.600 -0.047 0.000 1.223 211 S CA -0.038 58.152 58.200 -0.016 0.000 1.189 211 S CB 1.136 64.335 63.200 -0.002 0.000 1.514 211 S HN 0.501 nan 8.310 nan 0.000 0.554 212 V N 1.336 121.223 119.914 -0.045 0.000 2.876 212 V HA 0.860 4.980 4.120 -0.000 0.000 0.312 212 V C 0.316 176.371 176.094 -0.066 0.000 1.085 212 V CA -0.018 62.261 62.300 -0.035 0.000 0.945 212 V CB 0.703 32.522 31.823 -0.006 0.000 1.017 212 V HN 1.197 nan 8.190 nan 0.000 0.428 213 T N 0.464 115.007 114.554 -0.019 0.000 2.680 213 T HA 0.220 4.570 4.350 -0.000 0.000 0.314 213 T C 0.841 175.442 174.700 -0.164 0.000 1.045 213 T CA 0.414 62.480 62.100 -0.058 0.000 1.025 213 T CB 0.361 69.273 68.868 0.074 0.000 1.000 213 T HN 0.780 nan 8.240 nan 0.000 0.535 214 K N 0.031 120.228 120.400 -0.338 0.000 2.362 214 K HA 0.100 4.420 4.320 -0.000 0.000 0.200 214 K C 1.418 177.739 176.600 -0.466 0.000 1.046 214 K CA 1.097 57.090 56.287 -0.490 0.000 0.952 214 K CB -0.295 31.814 32.500 -0.652 0.000 0.753 214 K HN 0.786 nan 8.250 nan 0.000 0.466 215 W N -0.561 120.706 121.300 -0.055 0.000 3.180 215 W HA 0.192 4.852 4.660 -0.000 0.000 0.254 215 W C 1.091 177.611 176.519 0.002 0.000 1.318 215 W CA 0.224 57.555 57.345 -0.024 0.000 1.608 215 W CB 0.264 29.717 29.460 -0.012 0.000 1.124 215 W HN 0.196 nan 8.180 nan 0.000 0.694 216 G N -0.129 108.746 108.800 0.125 0.000 2.157 216 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.248 216 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.248 216 G C -0.135 174.850 174.900 0.143 0.000 0.979 216 G CA 0.145 45.312 45.100 0.110 0.000 0.650 216 G HN 0.447 nan 8.290 nan 0.000 0.529 217 H N 1.303 120.425 119.070 0.086 0.000 2.487 217 H HA 0.602 5.158 4.556 -0.000 0.000 0.333 217 H C 1.113 176.456 175.328 0.024 0.000 1.114 217 H CA 0.379 56.462 56.048 0.058 0.000 1.310 217 H CB 0.982 30.784 29.762 0.067 0.000 1.462 217 H HN 0.444 nan 8.280 nan 0.000 0.516 218 S N 3.387 118.897 115.700 -0.317 0.000 2.563 218 S HA 0.401 4.871 4.470 -0.000 0.000 0.294 218 S C -0.034 174.576 174.600 0.018 0.000 1.279 218 S CA -0.097 58.012 58.200 -0.152 0.000 1.069 218 S CB 0.279 63.346 63.200 -0.221 0.000 0.828 218 S HN 0.809 nan 8.310 nan 0.000 0.497 219 A N 3.230 126.043 122.820 -0.011 0.000 2.569 219 A HA 0.777 5.097 4.320 -0.000 0.000 0.290 219 A C -0.867 176.662 177.584 -0.091 0.000 1.136 219 A CA -0.995 51.032 52.037 -0.016 0.000 0.710 219 A CB 1.278 20.263 19.000 -0.026 0.000 1.303 219 A HN 1.114 nan 8.150 nan 0.000 0.413 220 I N 1.343 121.851 120.570 -0.103 0.000 2.362 220 I HA 0.579 4.749 4.170 -0.000 0.000 0.289 220 I C -1.298 174.679 176.117 -0.234 0.000 0.994 220 I CA -0.750 60.457 61.300 -0.154 0.000 1.158 220 I CB 1.268 39.215 38.000 -0.089 0.000 1.315 220 I HN 0.346 nan 8.210 nan 0.000 0.451 221 V N 7.478 127.132 119.914 -0.434 0.000 2.394 221 V HA 0.396 4.516 4.120 -0.000 0.000 0.282 221 V C -0.118 175.771 176.094 -0.342 0.000 1.031 221 V CA -0.738 61.252 62.300 -0.516 0.000 0.881 221 V CB 1.365 32.557 31.823 -1.051 0.000 0.982 221 V HN 0.654 nan 8.190 nan 0.000 0.451 222 N N 3.099 121.696 118.700 -0.172 0.000 2.469 222 N HA 0.337 5.077 4.740 -0.000 0.000 0.253 222 N C 0.158 175.657 175.510 -0.017 0.000 0.970 222 N CA -0.186 52.827 53.050 -0.062 0.000 0.940 222 N CB 2.081 40.539 38.487 -0.048 0.000 1.128 222 N HN 0.865 nan 8.380 nan 0.000 0.503 223 T N -1.676 112.916 114.554 0.064 0.000 2.824 223 T HA 0.262 4.612 4.350 -0.000 0.000 0.277 223 T C 1.260 175.987 174.700 0.046 0.000 0.975 223 T CA -0.520 61.633 62.100 0.088 0.000 0.966 223 T CB 1.030 70.011 68.868 0.188 0.000 1.054 223 T HN 0.318 nan 8.240 nan 0.000 0.533 224 S N -1.032 114.691 115.700 0.040 0.000 2.539 224 S HA 0.545 5.015 4.470 -0.000 0.000 0.221 224 S C 1.075 175.689 174.600 0.023 0.000 0.987 224 S CA 0.044 58.255 58.200 0.017 0.000 0.929 224 S CB -0.721 62.484 63.200 0.009 0.000 0.832 224 S HN 2.048 nan 8.310 nan 0.000 0.492 225 G N 1.334 110.165 108.800 0.051 0.000 2.788 225 G HA2 0.001 3.961 3.960 -0.000 0.000 0.686 225 G HA3 0.001 3.961 3.960 -0.000 0.000 0.686 225 G C -1.283 173.654 174.900 0.062 0.000 1.147 225 G CA -0.637 44.499 45.100 0.061 0.000 0.755 225 G HN 0.472 nan 8.290 nan 0.000 0.634 226 N N 0.506 119.253 118.700 0.078 0.000 2.448 226 N HA 0.591 5.331 4.740 -0.000 0.000 0.279 226 N C 1.009 176.573 175.510 0.090 0.000 1.025 226 N CA 0.281 53.374 53.050 0.073 0.000 0.898 226 N CB 1.492 40.020 38.487 0.067 0.000 1.303 226 N HN 1.118 nan 8.380 nan 0.000 0.495 227 G N 1.231 110.087 108.800 0.094 0.000 3.088 227 G HA2 0.007 3.967 3.960 -0.000 0.000 0.217 227 G HA3 0.007 3.967 3.960 -0.000 0.000 0.217 227 G C -0.129 174.860 174.900 0.149 0.000 1.159 227 G CA -0.114 45.054 45.100 0.113 0.000 0.760 227 G HN 0.506 nan 8.290 nan 0.000 0.550 228 D N 0.716 121.210 120.400 0.156 0.000 3.179 228 D HA 0.296 4.936 4.640 -0.000 0.000 0.267 228 D C -0.068 176.333 176.300 0.168 0.000 1.348 228 D CA -0.225 53.895 54.000 0.201 0.000 0.897 228 D CB 0.137 41.082 40.800 0.241 0.000 1.062 228 D HN 0.022 nan 8.370 nan 0.000 0.494 229 C N 0.631 120.029 119.300 0.163 0.000 2.397 229 C HA 0.796 5.256 4.460 -0.000 0.000 0.343 229 C C 0.061 175.182 174.990 0.219 0.000 1.188 229 C CA -0.611 58.493 59.018 0.143 0.000 1.992 229 C CB 0.705 28.590 27.740 0.242 0.000 2.358 229 C HN 0.655 nan 8.230 nan 0.000 0.518 230 H N -0.798 118.413 119.070 0.235 0.000 2.981 230 H HA 0.648 5.204 4.556 -0.000 0.000 0.327 230 H C -1.197 174.276 175.328 0.242 0.000 1.342 230 H CA -0.909 55.264 56.048 0.209 0.000 1.123 230 H CB 0.409 30.291 29.762 0.199 0.000 1.851 230 H HN 0.673 nan 8.280 nan 0.000 0.531 231 I N 1.252 122.080 120.570 0.429 0.000 2.713 231 I HA 0.437 4.607 4.170 -0.000 0.000 0.300 231 I C -0.766 175.607 176.117 0.427 0.000 1.009 231 I CA -0.963 60.537 61.300 0.334 0.000 1.305 231 I CB 0.423 38.547 38.000 0.207 0.000 1.430 231 I HN 0.593 nan 8.210 nan 0.000 0.546 232 I N 7.483 128.231 120.570 0.296 0.000 2.439 232 I HA 0.254 4.424 4.170 -0.000 0.000 0.285 232 I C -0.918 175.305 176.117 0.178 0.000 1.021 232 I CA -0.524 60.939 61.300 0.271 0.000 1.091 232 I CB 1.608 39.774 38.000 0.277 0.000 1.242 232 I HN 0.390 nan 8.210 nan 0.000 0.439 233 L N 7.181 128.502 121.223 0.164 0.000 2.283 233 L HA 0.334 4.674 4.340 -0.000 0.000 0.287 233 L C 0.695 177.649 176.870 0.140 0.000 1.073 233 L CA -0.361 54.557 54.840 0.130 0.000 0.822 233 L CB 0.268 42.406 42.059 0.131 0.000 1.186 233 L HN 0.662 nan 8.230 nan 0.000 0.436 234 R N 1.470 122.034 120.500 0.107 0.000 2.596 234 R HA 0.472 4.812 4.340 -0.000 0.000 0.369 234 R C 0.402 176.765 176.300 0.105 0.000 1.042 234 R CA -0.164 56.007 56.100 0.118 0.000 1.120 234 R CB 0.119 30.455 30.300 0.060 0.000 1.353 234 R HN 0.571 nan 8.270 nan 0.000 0.564 235 G N -0.982 107.859 108.800 0.068 0.000 2.846 235 G HA2 0.107 4.067 3.960 -0.000 0.000 0.660 235 G HA3 0.107 4.067 3.960 -0.000 0.000 0.660 235 G C 0.048 174.951 174.900 0.004 0.000 1.464 235 G CA -0.480 44.632 45.100 0.020 0.000 0.891 235 G HN 0.667 nan 8.290 nan 0.000 0.552 236 G N -0.964 107.822 108.800 -0.024 0.000 3.366 236 G HA2 0.570 4.530 3.960 -0.000 0.000 0.179 236 G HA3 0.570 4.530 3.960 -0.000 0.000 0.179 236 G C 1.046 175.943 174.900 -0.005 0.000 1.143 236 G CA 0.642 45.734 45.100 -0.014 0.000 0.810 236 G HN 0.797 nan 8.290 nan 0.000 0.697 237 K N 0.653 121.046 120.400 -0.011 0.000 2.103 237 K HA -0.027 4.293 4.320 -0.000 0.000 0.207 237 K C 0.596 177.195 176.600 -0.001 0.000 1.048 237 K CA 1.606 57.892 56.287 -0.001 0.000 0.930 237 K CB -0.107 32.391 32.500 -0.003 0.000 0.716 237 K HN 0.643 nan 8.250 nan 0.000 0.444 238 E N 0.114 120.301 120.200 -0.021 0.000 2.343 238 E HA 0.344 4.694 4.350 -0.000 0.000 0.270 238 E C -2.936 173.627 176.600 -0.062 0.000 0.895 238 E CA -2.845 53.543 56.400 -0.020 0.000 0.767 238 E CB 1.690 31.384 29.700 -0.010 0.000 1.248 238 E HN -0.288 nan 8.360 nan 0.000 0.440 239 P HA -0.060 nan 4.420 nan 0.000 0.267 239 P C -0.481 176.678 177.300 -0.235 0.000 1.195 239 P CA 0.328 63.404 63.100 -0.038 0.000 0.773 239 P CB 0.349 32.068 31.700 0.031 0.000 0.837 240 N N -0.252 118.359 118.700 -0.148 0.000 2.197 240 N HA -0.005 4.735 4.740 -0.000 0.000 0.201 240 N C 1.192 176.717 175.510 0.024 0.000 1.148 240 N CA 0.025 52.930 53.050 -0.242 0.000 0.883 240 N CB -0.001 38.425 38.487 -0.100 0.000 1.012 240 N HN 0.558 nan 8.380 nan 0.000 0.507 241 Y N 1.535 121.888 120.300 0.088 0.000 2.421 241 Y HA 0.090 4.640 4.550 -0.000 0.000 0.292 241 Y C 1.248 177.206 175.900 0.097 0.000 1.136 241 Y CA -0.374 57.778 58.100 0.086 0.000 1.255 241 Y CB -0.838 37.629 38.460 0.012 0.000 0.991 241 Y HN -0.171 nan 8.280 nan 0.000 0.552 242 S N 0.904 116.477 115.700 -0.211 0.000 2.563 242 S HA 0.242 4.712 4.470 -0.000 0.000 0.284 242 S C 1.533 176.118 174.600 -0.025 0.000 1.331 242 S CA -0.268 57.854 58.200 -0.131 0.000 1.047 242 S CB 1.307 64.353 63.200 -0.257 0.000 0.859 242 S HN 0.653 nan 8.310 nan 0.000 0.514 243 A N 2.542 125.347 122.820 -0.024 0.000 2.076 243 A HA -0.111 4.209 4.320 -0.000 0.000 0.220 243 A C 2.149 179.700 177.584 -0.055 0.000 1.160 243 A CA 1.692 53.722 52.037 -0.012 0.000 0.653 243 A CB -0.762 18.232 19.000 -0.011 0.000 0.801 243 A HN 0.989 nan 8.150 nan 0.000 0.455 244 K N -0.795 119.515 120.400 -0.150 0.000 1.985 244 K HA -0.232 4.088 4.320 -0.000 0.000 0.210 244 K C 1.924 178.412 176.600 -0.186 0.000 1.047 244 K CA 1.695 57.848 56.287 -0.223 0.000 0.932 244 K CB -0.433 31.830 32.500 -0.396 0.000 0.716 244 K HN 0.617 nan 8.250 nan 0.000 0.439 245 H N 0.387 119.432 119.070 -0.041 0.000 2.293 245 H HA -0.095 4.461 4.556 -0.000 0.000 0.300 245 H C 2.429 177.758 175.328 0.000 0.000 1.082 245 H CA 1.622 57.655 56.048 -0.025 0.000 1.308 245 H CB -0.612 29.127 29.762 -0.038 0.000 1.375 245 H HN 0.045 nan 8.280 nan 0.000 0.495 246 V N 1.539 121.534 119.914 0.135 0.000 2.317 246 V HA -0.321 3.798 4.120 -0.000 0.000 0.251 246 V C 2.846 178.976 176.094 0.061 0.000 1.065 246 V CA 1.926 64.283 62.300 0.094 0.000 1.049 246 V CB -1.164 30.706 31.823 0.079 0.000 0.651 246 V HN 0.506 nan 8.190 nan 0.000 0.450 247 A N -0.783 122.057 122.820 0.034 0.000 1.930 247 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 247 A C 2.282 179.881 177.584 0.025 0.000 1.175 247 A CA 1.851 53.899 52.037 0.019 0.000 0.627 247 A CB -0.437 18.562 19.000 -0.002 0.000 0.815 247 A HN 0.645 nan 8.150 nan 0.000 0.443 248 E N -0.278 119.942 120.200 0.034 0.000 2.047 248 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 248 E C 1.868 178.496 176.600 0.047 0.000 0.987 248 E CA 1.316 57.740 56.400 0.040 0.000 0.799 248 E CB -0.104 29.632 29.700 0.059 0.000 0.752 248 E HN 0.288 nan 8.360 nan 0.000 0.449 249 V N 1.461 121.413 119.914 0.063 0.000 2.287 249 V HA -0.285 3.834 4.120 -0.000 0.000 0.248 249 V C 2.186 178.310 176.094 0.050 0.000 1.053 249 V CA 2.131 64.467 62.300 0.060 0.000 1.027 249 V CB -0.462 31.406 31.823 0.076 0.000 0.646 249 V HN 0.252 nan 8.190 nan 0.000 0.447 250 K N -0.258 120.171 120.400 0.048 0.000 2.160 250 K HA -0.235 4.085 4.320 -0.000 0.000 0.206 250 K C 2.105 178.724 176.600 0.031 0.000 1.047 250 K CA 1.828 58.139 56.287 0.040 0.000 0.930 250 K CB -0.170 32.351 32.500 0.034 0.000 0.720 250 K HN 0.596 nan 8.250 nan 0.000 0.450 251 E N -0.300 119.916 120.200 0.028 0.000 2.051 251 E HA -0.075 4.275 4.350 -0.000 0.000 0.189 251 E C 2.264 178.876 176.600 0.021 0.000 0.979 251 E CA 0.761 57.174 56.400 0.021 0.000 0.803 251 E CB -0.110 29.600 29.700 0.017 0.000 0.761 251 E HN 0.428 nan 8.360 nan 0.000 0.451 252 G N 1.651 110.465 108.800 0.024 0.000 2.469 252 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.219 252 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.219 252 G C 1.581 176.493 174.900 0.020 0.000 1.150 252 G CA 0.713 45.826 45.100 0.021 0.000 0.763 252 G HN 0.069 nan 8.290 nan 0.000 0.561 253 L N 0.348 121.587 121.223 0.027 0.000 1.994 253 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 253 L C 2.833 179.717 176.870 0.024 0.000 1.071 253 L CA 1.199 56.056 54.840 0.029 0.000 0.745 253 L CB -0.540 41.544 42.059 0.043 0.000 0.892 253 L HN 0.158 nan 8.230 nan 0.000 0.431 254 N N 0.384 119.098 118.700 0.023 0.000 2.104 254 N HA -0.234 4.506 4.740 -0.000 0.000 0.190 254 N C 1.790 177.309 175.510 0.015 0.000 1.024 254 N CA 1.288 54.349 53.050 0.019 0.000 0.853 254 N CB -0.247 38.250 38.487 0.017 0.000 1.008 254 N HN 0.302 nan 8.380 nan 0.000 0.424 255 K N 0.907 121.315 120.400 0.013 0.000 2.211 255 K HA -0.030 4.290 4.320 -0.000 0.000 0.204 255 K C 1.397 178.001 176.600 0.008 0.000 1.047 255 K CA 1.218 57.511 56.287 0.010 0.000 0.935 255 K CB 0.017 32.523 32.500 0.009 0.000 0.728 255 K HN 0.127 nan 8.250 nan 0.000 0.452 256 A N -0.314 122.511 122.820 0.008 0.000 2.308 256 A HA 0.273 4.593 4.320 -0.000 0.000 0.217 256 A C 1.093 178.681 177.584 0.007 0.000 1.216 256 A CA 0.528 52.567 52.037 0.004 0.000 0.864 256 A CB -0.058 18.942 19.000 0.000 0.000 0.902 256 A HN 0.467 nan 8.150 nan 0.000 0.499 257 G N -0.926 107.881 108.800 0.011 0.000 2.147 257 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.244 257 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.244 257 G C -0.084 174.827 174.900 0.019 0.000 1.005 257 G CA 0.521 45.630 45.100 0.014 0.000 0.713 257 G HN 0.499 nan 8.290 nan 0.000 0.515 258 L N -0.487 120.750 121.223 0.023 0.000 2.333 258 L HA 0.590 4.930 4.340 -0.000 0.000 0.269 258 L C -2.097 174.796 176.870 0.038 0.000 1.010 258 L CA -2.736 52.124 54.840 0.033 0.000 0.818 258 L CB 1.774 43.854 42.059 0.036 0.000 1.306 258 L HN -0.191 nan 8.230 nan 0.000 0.430 259 P HA 0.014 nan 4.420 nan 0.000 0.267 259 P C -0.853 176.475 177.300 0.047 0.000 1.200 259 P CA -0.155 62.970 63.100 0.042 0.000 0.772 259 P CB 0.586 32.314 31.700 0.046 0.000 0.855 260 A N 3.765 126.607 122.820 0.038 0.000 2.807 260 A HA 0.306 4.626 4.320 -0.000 0.000 0.307 260 A C -0.004 177.605 177.584 0.041 0.000 1.532 260 A CA -0.037 52.024 52.037 0.040 0.000 1.215 260 A CB -0.788 18.231 19.000 0.031 0.000 1.127 260 A HN 0.545 nan 8.150 nan 0.000 0.543 261 Q N 0.703 120.535 119.800 0.054 0.000 2.379 261 Q HA 0.760 5.100 4.340 -0.000 0.000 0.278 261 Q C -0.798 175.239 176.000 0.061 0.000 1.068 261 Q CA -0.986 54.842 55.803 0.042 0.000 0.816 261 Q CB 2.097 30.853 28.738 0.030 0.000 1.387 261 Q HN 0.699 nan 8.270 nan 0.000 0.413 265 D N 5.654 126.187 120.400 0.221 0.000 2.380 265 D HA 0.328 4.968 4.640 -0.000 0.000 0.230 265 D C 0.632 177.145 176.300 0.355 0.000 1.154 265 D CA -0.135 53.981 54.000 0.194 0.000 0.859 265 D CB 0.647 41.551 40.800 0.174 0.000 1.045 265 D HN 0.224 nan 8.370 nan 0.000 0.495 266 F N 1.435 121.387 119.950 0.003 0.000 2.365 266 F HA -0.015 4.512 4.527 -0.000 0.000 0.300 266 F C 1.809 177.592 175.800 -0.028 0.000 1.090 266 F CA 0.134 58.101 58.000 -0.056 0.000 1.408 266 F CB -0.876 38.068 39.000 -0.092 0.000 1.060 266 F HN 0.237 nan 8.300 nan 0.000 0.534 267 S N -2.253 113.574 115.700 0.211 0.000 2.566 267 S HA 0.438 4.908 4.470 -0.000 0.000 0.277 267 S C -0.040 174.635 174.600 0.124 0.000 1.150 267 S CA -0.038 58.203 58.200 0.068 0.000 1.032 267 S CB 0.278 63.413 63.200 -0.109 0.000 1.157 267 S HN 0.449 nan 8.310 nan 0.000 0.507 268 H N -0.509 118.598 119.070 0.061 0.000 1.452 268 H HA -0.269 4.287 4.556 -0.000 0.000 0.090 268 H C 1.445 176.811 175.328 0.062 0.000 1.382 268 H CA 1.210 57.291 56.048 0.056 0.000 1.901 268 H CB -1.603 28.189 29.762 0.049 0.000 2.257 268 H HN 0.683 nan 8.280 nan 0.000 0.961 269 A N 0.054 123.009 122.820 0.224 0.000 2.076 269 A HA -0.213 4.106 4.320 -0.000 0.000 0.220 269 A C 1.960 179.624 177.584 0.134 0.000 1.160 269 A CA 2.091 54.209 52.037 0.134 0.000 0.653 269 A CB -0.405 18.654 19.000 0.099 0.000 0.801 269 A HN 0.573 nan 8.150 nan 0.000 0.455 270 N N -0.821 117.983 118.700 0.175 0.000 2.446 270 N HA -0.027 4.713 4.740 -0.000 0.000 0.179 270 N C 1.519 177.132 175.510 0.171 0.000 1.054 270 N CA 1.203 54.393 53.050 0.232 0.000 0.905 270 N CB 0.086 38.743 38.487 0.283 0.000 0.973 270 N HN 0.424 nan 8.380 nan 0.000 0.448 271 S N -0.431 115.331 115.700 0.103 0.000 2.540 271 S HA 0.114 4.584 4.470 -0.000 0.000 0.218 271 S C 0.293 174.914 174.600 0.035 0.000 0.977 271 S CA -0.130 58.094 58.200 0.039 0.000 0.918 271 S CB -0.101 63.112 63.200 0.022 0.000 0.806 271 S HN 0.157 nan 8.310 nan 0.000 0.496 272 S N 1.649 117.385 115.700 0.061 0.000 3.587 272 S HA -0.168 4.302 4.470 -0.000 0.000 0.337 272 S C 0.263 174.880 174.600 0.030 0.000 1.119 272 S CA 1.062 59.289 58.200 0.045 0.000 0.976 272 S CB -1.789 61.432 63.200 0.035 0.000 0.922 272 S HN 0.824 nan 8.310 nan 0.000 0.503 273 K N -1.428 118.991 120.400 0.032 0.000 3.088 273 K HA -0.246 4.074 4.320 -0.000 0.000 0.273 273 K C -0.346 176.270 176.600 0.027 0.000 1.111 273 K CA 1.250 57.551 56.287 0.025 0.000 0.803 273 K CB -1.314 31.207 32.500 0.035 0.000 1.226 273 K HN 0.718 nan 8.250 nan 0.000 0.485 274 Q N 0.239 120.041 119.800 0.003 0.000 2.523 274 Q HA 0.167 4.507 4.340 -0.000 0.000 0.251 274 Q C 0.763 176.711 176.000 -0.086 0.000 1.033 274 Q CA -0.510 55.264 55.803 -0.049 0.000 0.746 274 Q CB 0.324 29.005 28.738 -0.095 0.000 1.189 274 Q HN 0.358 nan 8.270 nan 0.000 0.508 275 F N 1.462 121.389 119.950 -0.037 0.000 2.214 275 F HA -0.294 4.233 4.527 -0.000 0.000 0.302 275 F C 1.265 177.048 175.800 -0.028 0.000 1.063 275 F CA 1.240 59.217 58.000 -0.038 0.000 1.319 275 F CB -0.098 38.881 39.000 -0.035 0.000 1.046 275 F HN 0.189 nan 8.300 nan 0.000 0.505 276 K N 1.441 121.359 120.400 -0.804 0.000 2.057 276 K HA -0.086 4.234 4.320 -0.000 0.000 0.206 276 K C 1.858 178.312 176.600 -0.243 0.000 1.050 276 K CA 1.464 57.406 56.287 -0.575 0.000 0.935 276 K CB -0.527 31.610 32.500 -0.605 0.000 0.715 276 K HN 0.429 nan 8.250 nan 0.000 0.439 277 K N 1.250 121.530 120.400 -0.200 0.000 2.442 277 K HA -0.097 4.223 4.320 -0.000 0.000 0.198 277 K C 1.086 177.604 176.600 -0.136 0.000 1.044 277 K CA 0.549 56.753 56.287 -0.138 0.000 0.948 277 K CB 0.020 32.461 32.500 -0.099 0.000 0.762 277 K HN 0.321 nan 8.250 nan 0.000 0.472 281 V N 1.730 121.282 119.914 -0.605 0.000 2.392 281 V HA -0.265 3.855 4.120 -0.000 0.000 0.249 281 V C 2.678 178.117 176.094 -1.092 0.000 1.059 281 V CA 2.134 63.757 62.300 -1.129 0.000 1.051 281 V CB -0.606 30.484 31.823 -1.222 0.000 0.658 281 V HN 0.472 nan 8.190 nan 0.000 0.455 282 C N 0.327 119.064 119.300 -0.938 0.000 2.425 282 C HA -0.093 4.367 4.460 -0.000 0.000 0.277 282 C C 3.055 177.851 174.990 -0.323 0.000 1.280 282 C CA 0.781 59.405 59.018 -0.656 0.000 1.744 282 C CB -1.247 26.407 27.740 -0.142 0.000 1.989 282 C HN 0.591 nan 8.230 nan 0.000 0.491 283 A N 0.068 122.730 122.820 -0.263 0.000 1.845 283 A HA -0.211 4.109 4.320 -0.000 0.000 0.215 283 A C 2.152 179.661 177.584 -0.126 0.000 1.195 283 A CA 2.140 54.088 52.037 -0.148 0.000 0.616 283 A CB -1.071 17.858 19.000 -0.117 0.000 0.832 283 A HN 0.699 nan 8.150 nan 0.000 0.443 284 D N -0.109 120.204 120.400 -0.145 0.000 2.123 284 D HA -0.128 4.512 4.640 -0.000 0.000 0.196 284 D C 1.990 178.272 176.300 -0.029 0.000 0.992 284 D CA 1.853 55.833 54.000 -0.033 0.000 0.833 284 D CB -0.117 40.759 40.800 0.126 0.000 0.954 284 D HN 0.187 nan 8.370 nan 0.000 0.455 285 V N 0.475 120.312 119.914 -0.128 0.000 2.379 285 V HA -0.228 3.892 4.120 -0.000 0.000 0.245 285 V C 3.000 179.095 176.094 0.003 0.000 1.044 285 V CA 1.349 63.623 62.300 -0.043 0.000 1.036 285 V CB -0.638 31.133 31.823 -0.087 0.000 0.664 285 V HN 0.354 nan 8.190 nan 0.000 0.453 286 C N -0.475 118.812 119.300 -0.022 0.000 2.411 286 C HA -0.196 4.264 4.460 -0.000 0.000 0.279 286 C C 2.849 177.840 174.990 0.001 0.000 1.288 286 C CA 1.419 60.441 59.018 0.007 0.000 1.764 286 C CB -0.846 26.889 27.740 -0.007 0.000 1.974 286 C HN 0.613 nan 8.230 nan 0.000 0.498 287 Q N 0.891 120.685 119.800 -0.009 0.000 1.967 287 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 287 Q C 2.268 178.272 176.000 0.007 0.000 0.985 287 Q CA 1.923 57.724 55.803 -0.003 0.000 0.839 287 Q CB -0.401 28.334 28.738 -0.004 0.000 0.906 287 Q HN 0.675 nan 8.270 nan 0.000 0.423 288 Q N -0.263 119.548 119.800 0.017 0.000 2.045 288 Q HA -0.199 4.141 4.340 -0.000 0.000 0.206 288 Q C 2.250 178.263 176.000 0.021 0.000 0.991 288 Q CA 1.788 57.605 55.803 0.024 0.000 0.851 288 Q CB -0.384 28.378 28.738 0.040 0.000 0.911 288 Q HN 0.450 nan 8.270 nan 0.000 0.418 289 I N 0.882 121.468 120.570 0.027 0.000 2.091 289 I HA -0.319 3.851 4.170 -0.000 0.000 0.239 289 I C 2.487 178.611 176.117 0.012 0.000 1.061 289 I CA 1.225 62.538 61.300 0.022 0.000 1.317 289 I CB -0.523 37.494 38.000 0.029 0.000 1.031 289 I HN 0.201 nan 8.210 nan 0.000 0.401 290 A N 0.612 123.438 122.820 0.009 0.000 2.019 290 A HA -0.095 4.225 4.320 -0.000 0.000 0.219 290 A C 2.103 179.688 177.584 0.002 0.000 1.164 290 A CA 1.649 53.688 52.037 0.003 0.000 0.644 290 A CB -1.158 17.842 19.000 -0.000 0.000 0.805 290 A HN 0.517 nan 8.150 nan 0.000 0.449 291 G N -1.713 107.089 108.800 0.004 0.000 3.332 291 G HA2 0.395 4.355 3.960 -0.000 0.000 0.242 291 G HA3 0.395 4.355 3.960 -0.000 0.000 0.242 291 G C 1.080 175.982 174.900 0.004 0.000 1.276 291 G CA 0.383 45.484 45.100 0.003 0.000 0.988 291 G HN 1.539 nan 8.290 nan 0.000 0.517 292 G N -0.109 108.694 108.800 0.004 0.000 2.162 292 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.260 292 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.260 292 G C 0.294 175.198 174.900 0.007 0.000 0.976 292 G CA 0.352 45.454 45.100 0.004 0.000 0.655 292 G HN 0.711 nan 8.290 nan 0.000 0.533 293 E N 0.855 121.062 120.200 0.011 0.000 2.292 293 E HA 0.451 4.800 4.350 -0.000 0.000 0.265 293 E C 1.337 177.945 176.600 0.014 0.000 1.093 293 E CA 0.154 56.564 56.400 0.016 0.000 0.922 293 E CB 0.289 30.004 29.700 0.024 0.000 1.001 293 E HN 0.423 nan 8.360 nan 0.000 0.444 294 K N 3.350 123.757 120.400 0.011 0.000 2.354 294 K HA 0.171 4.491 4.320 -0.000 0.000 0.194 294 K C 1.305 177.910 176.600 0.008 0.000 1.038 294 K CA 0.568 56.859 56.287 0.007 0.000 1.052 294 K CB 0.548 33.051 32.500 0.004 0.000 0.861 294 K HN 0.479 nan 8.250 nan 0.000 0.535 295 A N 1.385 124.215 122.820 0.016 0.000 2.119 295 A HA 0.020 4.340 4.320 -0.000 0.000 0.217 295 A C 1.097 178.692 177.584 0.017 0.000 1.153 295 A CA 0.482 52.531 52.037 0.020 0.000 0.692 295 A CB -0.301 18.717 19.000 0.030 0.000 0.799 295 A HN 0.148 nan 8.150 nan 0.000 0.458 296 I N 2.376 122.957 120.570 0.019 0.000 2.311 296 I HA 0.018 4.188 4.170 -0.000 0.000 0.297 296 I C 1.296 177.404 176.117 -0.015 0.000 1.131 296 I CA -0.242 61.069 61.300 0.018 0.000 1.289 296 I CB 0.705 38.732 38.000 0.045 0.000 1.446 296 I HN 0.431 nan 8.210 nan 0.000 0.524 297 I N 2.444 122.983 120.570 -0.052 0.000 3.603 297 I HA 0.383 4.553 4.170 -0.000 0.000 0.297 297 I C 0.592 176.638 176.117 -0.117 0.000 1.269 297 I CA 0.464 61.715 61.300 -0.082 0.000 1.361 297 I CB -0.452 37.486 38.000 -0.104 0.000 1.063 297 I HN 0.466 nan 8.210 nan 0.000 0.448 298 G N 0.950 109.675 108.800 -0.126 0.000 2.601 298 G HA2 0.554 4.514 3.960 -0.000 0.000 0.291 298 G HA3 0.554 4.514 3.960 -0.000 0.000 0.291 298 G C -1.222 173.592 174.900 -0.143 0.000 1.456 298 G CA 0.084 45.087 45.100 -0.161 0.000 0.804 298 G HN 0.359 nan 8.290 nan 0.000 0.499 302 E N 2.842 122.990 120.200 -0.087 0.000 2.105 302 E HA 0.563 4.913 4.350 -0.000 0.000 0.285 302 E C -0.131 176.437 176.600 -0.053 0.000 1.055 302 E CA -0.046 56.291 56.400 -0.106 0.000 0.843 302 E CB 1.543 31.164 29.700 -0.131 0.000 1.067 302 E HN 0.742 nan 8.360 nan 0.000 0.398 303 S N 3.417 119.084 115.700 -0.055 0.000 2.564 303 S HA 0.462 4.932 4.470 -0.000 0.000 0.274 303 S C -1.085 173.528 174.600 0.022 0.000 1.124 303 S CA -0.835 57.394 58.200 0.048 0.000 0.869 303 S CB 2.180 65.462 63.200 0.137 0.000 1.105 303 S HN 0.518 nan 8.310 nan 0.000 0.472 304 H N 1.191 120.301 119.070 0.067 0.000 3.048 304 H HA 0.547 5.103 4.556 -0.000 0.000 0.296 304 H C 0.817 176.329 175.328 0.306 0.000 1.508 304 H CA -0.682 55.383 56.048 0.028 0.000 1.250 304 H CB 1.263 30.959 29.762 -0.109 0.000 1.896 304 H HN 0.628 nan 8.280 nan 0.000 0.604 305 L N 0.138 121.739 121.223 0.630 0.000 2.093 305 L HA -0.008 4.332 4.340 -0.000 0.000 0.208 305 L C 0.402 177.395 176.870 0.206 0.000 1.085 305 L CA 1.002 56.052 54.840 0.350 0.000 0.755 305 L CB 0.033 42.168 42.059 0.127 0.000 0.904 305 L HN 0.041 nan 8.230 nan 0.000 0.435 306 V N -0.268 119.678 119.914 0.053 0.000 2.680 306 V HA 0.160 4.280 4.120 -0.000 0.000 0.309 306 V C -0.013 176.038 176.094 -0.072 0.000 1.052 306 V CA -1.036 61.260 62.300 -0.007 0.000 0.908 306 V CB 1.904 33.685 31.823 -0.071 0.000 1.001 306 V HN 0.259 nan 8.190 nan 0.000 0.431 307 E N 3.085 123.229 120.200 -0.093 0.000 2.421 307 E HA 0.570 4.920 4.350 -0.000 0.000 0.253 307 E C 0.604 176.889 176.600 -0.525 0.000 1.277 307 E CA 0.104 56.322 56.400 -0.304 0.000 0.968 307 E CB 0.315 29.902 29.700 -0.187 0.000 1.040 307 E HN 1.277 nan 8.360 nan 0.000 0.512 308 G N 0.641 108.710 108.800 -1.218 0.000 2.907 308 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.242 308 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.242 308 G C -0.495 174.142 174.900 -0.438 0.000 1.448 308 G CA -0.013 44.541 45.100 -0.910 0.000 0.911 308 G HN 1.046 nan 8.290 nan 0.000 0.553 309 N N -0.636 117.916 118.700 -0.245 0.000 3.002 309 N HA 0.721 5.461 4.740 -0.000 0.000 0.331 309 N C -0.115 175.322 175.510 -0.122 0.000 1.384 309 N CA 0.004 52.955 53.050 -0.165 0.000 0.780 309 N CB 1.534 39.955 38.487 -0.110 0.000 1.492 309 N HN 1.314 nan 8.380 nan 0.000 0.608 310 Q N -1.897 117.832 119.800 -0.119 0.000 2.648 310 Q HA 0.537 4.877 4.340 -0.000 0.000 0.300 310 Q C -1.525 174.414 176.000 -0.101 0.000 0.954 310 Q CA -1.000 54.743 55.803 -0.100 0.000 0.757 310 Q CB 1.268 29.939 28.738 -0.111 0.000 1.482 310 Q HN 0.518 nan 8.270 nan 0.000 0.437 311 S N -0.519 115.132 115.700 -0.082 0.000 2.638 311 S HA 0.467 4.937 4.470 -0.000 0.000 0.298 311 S C -0.104 174.437 174.600 -0.098 0.000 1.111 311 S CA -0.624 57.532 58.200 -0.073 0.000 1.027 311 S CB 1.372 64.548 63.200 -0.039 0.000 1.064 311 S HN 0.605 nan 8.310 nan 0.000 0.525 312 L N 2.975 124.140 121.223 -0.096 0.000 2.316 312 L HA 0.377 4.717 4.340 -0.000 0.000 0.207 312 L C 2.057 178.888 176.870 -0.065 0.000 1.070 312 L CA 1.390 56.159 54.840 -0.118 0.000 0.820 312 L CB -0.511 41.459 42.059 -0.148 0.000 0.992 312 L HN 0.824 nan 8.230 nan 0.000 0.466 313 E N -0.625 119.555 120.200 -0.034 0.000 2.110 313 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 313 E C 2.131 178.719 176.600 -0.019 0.000 0.988 313 E CA 1.316 57.707 56.400 -0.016 0.000 0.804 313 E CB -0.258 29.443 29.700 0.001 0.000 0.745 313 E HN 0.621 nan 8.360 nan 0.000 0.458 314 S N 0.171 115.856 115.700 -0.025 0.000 2.434 314 S HA -0.241 4.229 4.470 -0.000 0.000 0.243 314 S C 1.932 176.520 174.600 -0.021 0.000 1.045 314 S CA 1.350 59.537 58.200 -0.022 0.000 1.019 314 S CB -0.826 62.357 63.200 -0.027 0.000 0.811 314 S HN 0.523 nan 8.310 nan 0.000 0.485 315 G N 0.185 108.969 108.800 -0.026 0.000 2.205 315 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.261 315 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.261 315 G C -0.158 174.728 174.900 -0.023 0.000 0.980 315 G CA 0.370 45.456 45.100 -0.023 0.000 0.632 315 G HN 0.599 nan 8.290 nan 0.000 0.533 316 E N 1.458 121.643 120.200 -0.026 0.000 2.259 316 E HA 0.402 4.752 4.350 -0.000 0.000 0.281 316 E C -2.161 174.423 176.600 -0.027 0.000 1.027 316 E CA -1.920 54.467 56.400 -0.023 0.000 0.838 316 E CB 0.701 30.389 29.700 -0.021 0.000 1.066 316 E HN 0.160 nan 8.360 nan 0.000 0.401 317 P HA -0.069 nan 4.420 nan 0.000 0.258 317 P C -0.062 177.228 177.300 -0.016 0.000 1.172 317 P CA 0.311 63.401 63.100 -0.017 0.000 0.762 317 P CB 0.241 31.934 31.700 -0.012 0.000 0.764 318 L N 2.071 123.282 121.223 -0.019 0.000 2.559 318 L HA 0.045 4.385 4.340 -0.000 0.000 0.282 318 L C 1.124 178.005 176.870 0.018 0.000 1.232 318 L CA -0.173 54.658 54.840 -0.015 0.000 0.885 318 L CB -0.036 42.020 42.059 -0.005 0.000 1.131 318 L HN 0.434 nan 8.230 nan 0.000 0.498 319 A N 4.075 126.897 122.820 0.004 0.000 2.351 319 A HA 0.200 4.520 4.320 -0.000 0.000 0.257 319 A C -0.663 176.961 177.584 0.066 0.000 1.087 319 A CA -0.257 51.796 52.037 0.025 0.000 0.798 319 A CB 0.234 19.225 19.000 -0.014 0.000 1.033 319 A HN 0.568 nan 8.150 nan 0.000 0.488 320 Y N 1.055 121.324 120.300 -0.052 0.000 2.336 320 Y HA 0.396 4.946 4.550 -0.000 0.000 0.331 320 Y C 1.373 177.207 175.900 -0.111 0.000 1.211 320 Y CA 0.506 58.569 58.100 -0.062 0.000 1.346 320 Y CB 0.595 39.028 38.460 -0.046 0.000 1.271 320 Y HN 1.405 nan 8.280 nan 0.000 0.538 321 G N 4.282 112.553 108.800 -0.881 0.000 2.379 321 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.297 321 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.297 321 G C -0.119 174.242 174.900 -0.897 0.000 1.004 321 G CA 0.800 45.384 45.100 -0.861 0.000 0.921 321 G HN 0.698 nan 8.290 nan 0.000 0.511 322 K N 0.001 119.993 120.400 -0.680 0.000 2.507 322 K HA 0.538 4.858 4.320 -0.000 0.000 0.252 322 K C 0.537 176.933 176.600 -0.340 0.000 0.943 322 K CA -0.329 55.665 56.287 -0.488 0.000 0.808 322 K CB 1.305 33.659 32.500 -0.244 0.000 1.142 322 K HN 0.192 nan 8.250 nan 0.000 0.426 323 S N 3.393 118.947 115.700 -0.243 0.000 2.554 323 S HA -0.007 4.463 4.470 -0.000 0.000 0.290 323 S C 1.010 175.484 174.600 -0.210 0.000 1.309 323 S CA -0.123 58.026 58.200 -0.085 0.000 1.047 323 S CB 0.082 63.266 63.200 -0.028 0.000 0.828 323 S HN 0.610 nan 8.310 nan 0.000 0.509 324 I N 1.327 121.730 120.570 -0.279 0.000 4.009 324 I HA 0.294 4.464 4.170 -0.000 0.000 0.331 324 I C 0.521 176.577 176.117 -0.102 0.000 1.462 324 I CA -0.391 60.730 61.300 -0.299 0.000 1.117 324 I CB -0.135 37.511 38.000 -0.591 0.000 1.091 324 I HN 0.641 nan 8.210 nan 0.000 0.410 325 T N -2.583 111.954 114.554 -0.029 0.000 1.559 325 T HA 0.328 4.678 4.350 -0.000 0.000 0.177 325 T C -0.045 174.660 174.700 0.007 0.000 0.688 325 T CA -0.301 61.824 62.100 0.041 0.000 1.094 325 T CB -0.156 68.777 68.868 0.108 0.000 3.358 325 T HN -0.013 nan 8.240 nan 0.000 0.413 326 D N 1.954 122.359 120.400 0.008 0.000 2.362 326 D HA 0.548 5.188 4.640 -0.000 0.000 0.242 326 D C 0.049 176.316 176.300 -0.056 0.000 1.132 326 D CA -0.035 53.950 54.000 -0.026 0.000 0.907 326 D CB 0.752 41.507 40.800 -0.075 0.000 1.195 326 D HN 0.792 nan 8.370 nan 0.000 0.429 327 A N 1.220 124.016 122.820 -0.040 0.000 2.440 327 A HA 0.400 4.720 4.320 -0.000 0.000 0.251 327 A C -0.124 177.388 177.584 -0.119 0.000 1.089 327 A CA -0.346 51.627 52.037 -0.107 0.000 0.779 327 A CB 0.147 19.187 19.000 0.068 0.000 1.022 327 A HN 0.626 nan 8.150 nan 0.000 0.492 328 C N 2.019 121.148 119.300 -0.284 0.000 2.667 328 C HA 0.656 5.116 4.460 -0.000 0.000 0.323 328 C C 0.601 175.446 174.990 -0.241 0.000 1.214 328 C CA -0.746 58.181 59.018 -0.153 0.000 1.721 328 C CB 0.733 28.428 27.740 -0.074 0.000 2.275 328 C HN 0.871 nan 8.230 nan 0.000 0.491 329 I N 1.088 121.693 120.570 0.058 0.000 2.882 329 I HA 0.609 4.779 4.170 -0.000 0.000 0.286 329 I C 0.727 176.887 176.117 0.071 0.000 1.139 329 I CA 0.213 61.619 61.300 0.177 0.000 1.379 329 I CB 0.075 38.193 38.000 0.197 0.000 1.410 329 I HN 0.730 nan 8.210 nan 0.000 0.594 330 G N 2.343 111.202 108.800 0.099 0.000 2.621 330 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.271 330 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.271 330 G C 0.129 175.134 174.900 0.176 0.000 1.236 330 G CA -0.609 44.566 45.100 0.125 0.000 0.958 330 G HN 1.051 nan 8.290 nan 0.000 0.512 331 W N 0.430 121.776 121.300 0.075 0.000 2.467 331 W HA -0.080 4.580 4.660 -0.000 0.000 0.275 331 W C 2.111 178.650 176.519 0.033 0.000 1.239 331 W CA 1.461 58.842 57.345 0.059 0.000 1.266 331 W CB 0.286 29.771 29.460 0.041 0.000 1.112 331 W HN 0.815 nan 8.180 nan 0.000 0.576 332 E N 0.458 120.665 120.200 0.011 0.000 2.031 332 E HA -0.248 4.102 4.350 -0.000 0.000 0.193 332 E C 1.413 177.921 176.600 -0.154 0.000 0.994 332 E CA 1.504 57.865 56.400 -0.065 0.000 0.800 332 E CB -1.229 28.492 29.700 0.035 0.000 0.752 332 E HN 0.228 nan 8.360 nan 0.000 0.447 333 D N 0.986 121.336 120.400 -0.083 0.000 2.144 333 D HA -0.096 4.544 4.640 -0.000 0.000 0.199 333 D C 1.955 178.157 176.300 -0.164 0.000 0.984 333 D CA 1.827 55.781 54.000 -0.077 0.000 0.834 333 D CB -0.338 40.467 40.800 0.009 0.000 0.955 333 D HN 0.229 nan 8.370 nan 0.000 0.465 334 T N 1.323 115.720 114.554 -0.262 0.000 2.555 334 T HA -0.211 4.139 4.350 -0.000 0.000 0.264 334 T C 1.579 175.978 174.700 -0.500 0.000 1.083 334 T CA 1.650 63.515 62.100 -0.392 0.000 1.179 334 T CB -0.516 68.001 68.868 -0.586 0.000 0.863 334 T HN 0.196 nan 8.240 nan 0.000 0.412 335 D N 1.168 121.104 120.400 -0.773 0.000 2.172 335 D HA -0.167 4.473 4.640 -0.000 0.000 0.196 335 D C 2.184 178.320 176.300 -0.274 0.000 0.999 335 D CA 1.546 55.219 54.000 -0.546 0.000 0.856 335 D CB -0.170 40.328 40.800 -0.503 0.000 0.934 335 D HN 0.406 nan 8.370 nan 0.000 0.453 336 A N 1.221 123.908 122.820 -0.222 0.000 1.841 336 A HA -0.095 4.225 4.320 -0.000 0.000 0.214 336 A C 2.568 180.091 177.584 -0.102 0.000 1.195 336 A CA 1.332 53.293 52.037 -0.126 0.000 0.611 336 A CB -1.115 17.828 19.000 -0.095 0.000 0.835 336 A HN 0.392 nan 8.150 nan 0.000 0.443 337 L N -0.374 120.789 121.223 -0.100 0.000 2.043 337 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 337 L C 2.369 179.207 176.870 -0.054 0.000 1.075 337 L CA 1.595 56.406 54.840 -0.048 0.000 0.752 337 L CB -0.243 41.806 42.059 -0.018 0.000 0.891 337 L HN 0.441 nan 8.230 nan 0.000 0.432 338 L N -0.550 120.606 121.223 -0.112 0.000 2.046 338 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 338 L C 2.830 179.656 176.870 -0.074 0.000 1.077 338 L CA 1.397 56.174 54.840 -0.105 0.000 0.747 338 L CB -0.461 41.509 42.059 -0.147 0.000 0.896 338 L HN 0.256 nan 8.230 nan 0.000 0.432 339 R N -0.561 119.892 120.500 -0.078 0.000 2.115 339 R HA -0.153 4.187 4.340 -0.000 0.000 0.230 339 R C 2.301 178.578 176.300 -0.037 0.000 1.111 339 R CA 1.020 57.087 56.100 -0.054 0.000 0.976 339 R CB -0.194 30.072 30.300 -0.055 0.000 0.870 339 R HN 0.492 nan 8.270 nan 0.000 0.445 340 Q N 0.575 120.355 119.800 -0.034 0.000 2.020 340 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 340 Q C 2.254 178.250 176.000 -0.007 0.000 0.982 340 Q CA 1.354 57.146 55.803 -0.018 0.000 0.838 340 Q CB -0.160 28.570 28.738 -0.013 0.000 0.899 340 Q HN 0.318 nan 8.270 nan 0.000 0.423 341 L N 0.368 121.593 121.223 0.003 0.000 2.043 341 L HA -0.258 4.082 4.340 -0.000 0.000 0.212 341 L C 2.563 179.428 176.870 -0.009 0.000 1.075 341 L CA 1.097 55.943 54.840 0.011 0.000 0.752 341 L CB -0.743 41.318 42.059 0.004 0.000 0.891 341 L HN 0.244 nan 8.230 nan 0.000 0.432 342 A N 0.463 123.270 122.820 -0.022 0.000 1.892 342 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 342 A C 2.104 179.678 177.584 -0.016 0.000 1.188 342 A CA 2.223 54.246 52.037 -0.023 0.000 0.631 342 A CB -0.639 18.345 19.000 -0.028 0.000 0.822 342 A HN 0.494 nan 8.150 nan 0.000 0.447 343 N N 0.338 119.029 118.700 -0.015 0.000 2.142 343 N HA -0.083 4.657 4.740 -0.000 0.000 0.186 343 N C 1.924 177.429 175.510 -0.008 0.000 1.023 343 N CA 1.518 54.561 53.050 -0.012 0.000 0.852 343 N CB -0.700 37.779 38.487 -0.013 0.000 0.998 343 N HN 0.470 nan 8.380 nan 0.000 0.424 344 A N 0.973 123.790 122.820 -0.005 0.000 1.986 344 A HA -0.103 4.217 4.320 -0.000 0.000 0.220 344 A C 2.489 180.073 177.584 0.000 0.000 1.171 344 A CA 1.313 53.350 52.037 0.000 0.000 0.640 344 A CB -0.715 18.291 19.000 0.009 0.000 0.811 344 A HN 0.131 nan 8.150 nan 0.000 0.451 345 V N -0.315 119.597 119.914 -0.003 0.000 2.548 345 V HA -0.200 3.920 4.120 -0.000 0.000 0.249 345 V C 2.390 178.480 176.094 -0.007 0.000 1.055 345 V CA 2.121 64.417 62.300 -0.006 0.000 1.065 345 V CB -0.503 31.313 31.823 -0.012 0.000 0.681 345 V HN 0.547 nan 8.190 nan 0.000 0.462 346 K N 0.205 120.600 120.400 -0.008 0.000 2.057 346 K HA -0.092 4.228 4.320 -0.000 0.000 0.206 346 K C 2.317 178.913 176.600 -0.006 0.000 1.050 346 K CA 1.363 57.645 56.287 -0.008 0.000 0.935 346 K CB -0.388 32.107 32.500 -0.008 0.000 0.715 346 K HN 0.458 nan 8.250 nan 0.000 0.439 347 A N 1.999 124.816 122.820 -0.005 0.000 1.834 347 A HA -0.242 4.078 4.320 -0.000 0.000 0.216 347 A C 2.101 179.683 177.584 -0.003 0.000 1.203 347 A CA 1.753 53.787 52.037 -0.004 0.000 0.621 347 A CB -0.779 18.219 19.000 -0.003 0.000 0.841 347 A HN 0.251 nan 8.150 nan 0.000 0.446 348 R N -0.263 120.237 120.500 -0.001 0.000 2.174 348 R HA -0.233 4.107 4.340 -0.000 0.000 0.253 348 R C 2.293 178.592 176.300 -0.002 0.000 1.165 348 R CA 2.072 58.172 56.100 -0.000 0.000 0.984 348 R CB -0.302 29.998 30.300 0.001 0.000 0.873 348 R HN 0.662 nan 8.270 nan 0.000 0.456 349 R N -0.412 120.086 120.500 -0.003 0.000 1.967 349 R HA 0.033 4.373 4.340 -0.000 0.000 0.184 349 R C 0.986 177.284 176.300 -0.004 0.000 1.350 349 R CA 0.787 56.885 56.100 -0.004 0.000 1.232 349 R CB -0.887 29.410 30.300 -0.006 0.000 0.813 349 R HN 0.226 nan 8.270 nan 0.000 0.512 350 G N 0.000 108.798 108.800 -0.004 0.000 5.446 350 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 350 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 350 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 350 G HN 0.000 nan 8.290 nan 0.000 0.925