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_B 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 0.000 175.247 175.510 -0.438 0.000 1.280 2 N CA 0.000 52.859 53.050 -0.317 0.000 0.885 2 N CB 0.000 38.392 38.487 -0.158 0.000 1.341 3 Y N 1.096 121.397 120.300 0.002 0.000 2.387 3 Y HA 0.372 4.921 4.550 -0.000 0.000 0.336 3 Y C 0.960 176.861 175.900 0.001 0.000 1.067 3 Y CA -0.610 57.490 58.100 0.001 0.000 1.114 3 Y CB 1.417 39.877 38.460 0.000 0.000 1.208 3 Y HN 0.258 nan 8.280 nan 0.000 0.458 4 Q N 2.286 122.175 119.800 0.149 0.000 2.392 4 Q HA 0.057 4.397 4.340 -0.000 0.000 0.262 4 Q C 0.120 176.167 176.000 0.078 0.000 1.003 4 Q CA 0.033 55.886 55.803 0.084 0.000 0.888 4 Q CB 0.244 29.018 28.738 0.060 0.000 1.260 4 Q HN 0.691 nan 8.270 nan 0.000 0.435 5 N N 0.935 119.665 118.700 0.051 0.000 2.681 5 N HA -0.220 4.519 4.740 -0.000 0.000 0.250 5 N C -1.114 174.421 175.510 0.041 0.000 1.133 5 N CA 1.343 54.416 53.050 0.038 0.000 0.732 5 N CB -0.882 37.622 38.487 0.028 0.000 1.107 5 N HN 0.613 nan 8.380 nan 0.000 0.559 6 D N 0.263 120.701 120.400 0.063 0.000 2.217 6 D HA 0.314 4.954 4.640 -0.000 0.000 0.248 6 D C 0.239 176.570 176.300 0.051 0.000 1.008 6 D CA -0.240 53.798 54.000 0.064 0.000 0.914 6 D CB 0.612 41.487 40.800 0.125 0.000 1.182 6 D HN -0.020 nan 8.370 nan 0.000 0.451 7 D N 1.755 122.176 120.400 0.035 0.000 2.845 7 D HA -0.197 4.443 4.640 -0.000 0.000 0.229 7 D C 1.450 177.762 176.300 0.021 0.000 1.170 7 D CA 0.430 54.446 54.000 0.026 0.000 0.717 7 D CB -0.650 40.171 40.800 0.036 0.000 1.073 7 D HN 0.491 nan 8.370 nan 0.000 0.424 8 L N -0.936 120.298 121.223 0.019 0.000 2.189 8 L HA -0.178 4.162 4.340 -0.000 0.000 0.214 8 L C 2.058 178.935 176.870 0.011 0.000 1.097 8 L CA 1.365 56.215 54.840 0.015 0.000 0.764 8 L CB -0.290 41.777 42.059 0.013 0.000 0.900 8 L HN 0.062 nan 8.230 nan 0.000 0.436 9 R N -0.258 120.246 120.500 0.007 0.000 2.613 9 R HA 0.276 4.616 4.340 -0.000 0.000 0.361 9 R C -0.409 175.890 176.300 -0.001 0.000 1.072 9 R CA -0.272 55.830 56.100 0.003 0.000 1.089 9 R CB 0.819 31.119 30.300 -0.001 0.000 1.343 9 R HN 0.087 nan 8.270 nan 0.000 0.571 10 I N 1.524 122.095 120.570 0.002 0.000 2.297 10 I HA 0.129 4.299 4.170 -0.000 0.000 0.291 10 I C 1.210 177.328 176.117 0.003 0.000 1.033 10 I CA -0.156 61.143 61.300 -0.002 0.000 1.253 10 I CB 1.401 39.402 38.000 0.002 0.000 1.396 10 I HN -0.007 nan 8.210 nan 0.000 0.476 11 K N 3.811 124.210 120.400 -0.002 0.000 2.097 11 K HA -0.052 4.268 4.320 -0.000 0.000 0.205 11 K C 0.552 177.158 176.600 0.010 0.000 1.050 11 K CA 1.125 57.416 56.287 0.006 0.000 0.938 11 K CB 0.545 33.048 32.500 0.006 0.000 0.718 11 K HN 0.685 nan 8.250 nan 0.000 0.442 12 E N -0.390 119.812 120.200 0.002 0.000 2.419 12 E HA 0.211 4.561 4.350 -0.000 0.000 0.285 12 E C -2.017 174.582 176.600 -0.002 0.000 1.079 12 E CA -0.470 55.935 56.400 0.008 0.000 0.864 12 E CB 1.227 30.938 29.700 0.018 0.000 1.216 12 E HN 0.059 nan 8.360 nan 0.000 0.428 13 I N 3.477 124.051 120.570 0.006 0.000 2.548 13 I HA 0.471 4.641 4.170 -0.000 0.000 0.287 13 I C -1.851 174.273 176.117 0.012 0.000 1.103 13 I CA -0.413 60.889 61.300 0.002 0.000 1.049 13 I CB 1.043 39.045 38.000 0.003 0.000 1.232 13 I HN 0.578 nan 8.210 nan 0.000 0.429 14 K N 4.760 125.166 120.400 0.011 0.000 2.375 14 K HA 0.619 4.939 4.320 -0.000 0.000 0.249 14 K C -0.867 175.746 176.600 0.022 0.000 0.942 14 K CA -0.891 55.409 56.287 0.021 0.000 0.806 14 K CB 1.993 34.509 32.500 0.027 0.000 1.227 14 K HN 0.305 nan 8.250 nan 0.000 0.430 15 E N 0.946 121.166 120.200 0.032 0.000 2.467 15 E HA 0.013 4.363 4.350 -0.000 0.000 0.264 15 E C -0.928 175.698 176.600 0.044 0.000 1.020 15 E CA 0.090 56.515 56.400 0.043 0.000 0.945 15 E CB 0.284 30.015 29.700 0.052 0.000 0.942 15 E HN 0.405 nan 8.360 nan 0.000 0.449 16 L N 2.956 124.214 121.223 0.057 0.000 2.334 16 L HA 0.362 4.702 4.340 -0.000 0.000 0.273 16 L C -0.872 176.065 176.870 0.112 0.000 1.013 16 L CA -0.482 54.389 54.840 0.052 0.000 0.816 16 L CB 1.256 43.330 42.059 0.024 0.000 1.278 16 L HN 0.527 nan 8.230 nan 0.000 0.431 17 L N 6.424 127.715 121.223 0.113 0.000 2.615 17 L HA 0.069 4.409 4.340 -0.000 0.000 0.284 17 L C -1.770 175.266 176.870 0.276 0.000 1.237 17 L CA -1.009 53.931 54.840 0.166 0.000 0.905 17 L CB 0.029 42.187 42.059 0.164 0.000 1.149 17 L HN 0.505 nan 8.230 nan 0.000 0.499 18 P HA 0.108 nan 4.420 nan 0.000 0.271 18 P C -2.333 174.999 177.300 0.054 0.000 1.218 18 P CA -1.572 61.622 63.100 0.156 0.000 0.780 18 P CB 0.547 32.334 31.700 0.144 0.000 0.901 19 P HA -0.197 nan 4.420 nan 0.000 0.216 19 P C 1.728 178.877 177.300 -0.250 0.000 1.157 19 P CA 0.992 63.707 63.100 -0.642 0.000 0.880 19 P CB -0.243 30.950 31.700 -0.845 0.000 0.791 20 V N -0.277 119.504 119.914 -0.222 0.000 2.380 20 V HA -0.324 3.796 4.120 -0.000 0.000 0.251 20 V C 2.113 178.186 176.094 -0.035 0.000 1.063 20 V CA 2.474 64.667 62.300 -0.179 0.000 1.055 20 V CB -1.404 30.281 31.823 -0.231 0.000 0.657 20 V HN 0.091 nan 8.190 nan 0.000 0.455 21 A N -0.215 122.626 122.820 0.035 0.000 1.858 21 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 21 A C 2.149 179.781 177.584 0.079 0.000 1.190 21 A CA 1.957 54.035 52.037 0.068 0.000 0.617 21 A CB -0.617 18.444 19.000 0.102 0.000 0.827 21 A HN 0.479 nan 8.150 nan 0.000 0.443 22 L N -0.599 120.707 121.223 0.138 0.000 2.083 22 L HA -0.130 4.210 4.340 -0.000 0.000 0.209 22 L C 2.548 179.531 176.870 0.189 0.000 1.083 22 L CA 1.456 56.436 54.840 0.233 0.000 0.752 22 L CB -1.393 40.850 42.059 0.307 0.000 0.899 22 L HN 0.398 nan 8.230 nan 0.000 0.433 23 L N -0.852 120.413 121.223 0.069 0.000 2.056 23 L HA -0.162 4.178 4.340 -0.000 0.000 0.207 23 L C 2.661 179.544 176.870 0.023 0.000 1.078 23 L CA 0.895 55.755 54.840 0.034 0.000 0.749 23 L CB -0.370 41.655 42.059 -0.056 0.000 0.901 23 L HN 0.220 nan 8.230 nan 0.000 0.433 24 E N 0.237 120.435 120.200 -0.004 0.000 2.072 24 E HA -0.250 4.100 4.350 -0.000 0.000 0.191 24 E C 2.090 178.650 176.600 -0.067 0.000 0.985 24 E CA 1.149 57.536 56.400 -0.022 0.000 0.801 24 E CB -0.041 29.653 29.700 -0.009 0.000 0.750 24 E HN 0.388 nan 8.360 nan 0.000 0.452 25 K N -0.437 119.890 120.400 -0.121 0.000 2.103 25 K HA -0.041 4.279 4.320 -0.000 0.000 0.204 25 K C 0.245 176.517 176.600 -0.547 0.000 1.052 25 K CA 0.677 56.739 56.287 -0.376 0.000 0.945 25 K CB 0.151 32.334 32.500 -0.528 0.000 0.722 25 K HN -0.046 nan 8.250 nan 0.000 0.443 26 F N 2.538 122.501 119.950 0.022 0.000 2.542 26 F HA 0.333 4.860 4.527 0.000 0.000 0.323 26 F C -2.276 173.535 175.800 0.018 0.000 1.411 26 F CA -2.420 55.594 58.000 0.024 0.000 1.124 26 F CB 1.088 40.106 39.000 0.031 0.000 1.331 26 F HN -0.046 nan 8.300 nan 0.000 0.560 27 P HA 0.138 nan 4.420 nan 0.000 0.272 27 P C -0.305 177.051 177.300 0.094 0.000 1.223 27 P CA -0.147 63.002 63.100 0.082 0.000 0.784 27 P CB 1.250 32.971 31.700 0.036 0.000 0.923 28 A N 2.375 125.235 122.820 0.067 0.000 2.454 28 A HA 0.399 4.719 4.320 -0.000 0.000 0.260 28 A C 1.056 178.670 177.584 0.050 0.000 1.106 28 A CA -0.084 51.990 52.037 0.062 0.000 0.780 28 A CB -0.715 18.312 19.000 0.045 0.000 1.044 28 A HN 0.662 nan 8.150 nan 0.000 0.498 29 T N 0.090 114.677 114.554 0.055 0.000 2.726 29 T HA 0.182 4.532 4.350 -0.000 0.000 0.294 29 T C 1.033 175.753 174.700 0.034 0.000 1.013 29 T CA 0.471 62.597 62.100 0.044 0.000 0.996 29 T CB 0.590 69.488 68.868 0.049 0.000 1.016 29 T HN 0.754 nan 8.240 nan 0.000 0.529 30 E N 0.824 121.040 120.200 0.028 0.000 2.013 30 E HA -0.271 4.079 4.350 -0.000 0.000 0.202 30 E C 1.950 178.565 176.600 0.025 0.000 1.018 30 E CA 1.795 58.207 56.400 0.021 0.000 0.834 30 E CB -0.301 29.412 29.700 0.021 0.000 0.770 30 E HN 0.688 nan 8.360 nan 0.000 0.459 31 N N 0.424 119.145 118.700 0.035 0.000 2.133 31 N HA -0.242 4.498 4.740 -0.000 0.000 0.193 31 N C 1.468 177.006 175.510 0.046 0.000 1.012 31 N CA 1.618 54.695 53.050 0.044 0.000 0.871 31 N CB -0.567 37.947 38.487 0.046 0.000 1.011 31 N HN 0.345 nan 8.380 nan 0.000 0.435 32 A N 0.533 123.380 122.820 0.045 0.000 1.855 32 A HA 0.134 4.454 4.320 -0.000 0.000 0.215 32 A C 2.344 179.951 177.584 0.039 0.000 1.191 32 A CA 1.837 53.904 52.037 0.049 0.000 0.613 32 A CB -1.112 17.921 19.000 0.055 0.000 0.829 32 A HN 0.301 nan 8.150 nan 0.000 0.442 33 A N 0.289 123.125 122.820 0.026 0.000 1.917 33 A HA -0.245 4.075 4.320 -0.000 0.000 0.219 33 A C 1.970 179.543 177.584 -0.019 0.000 1.182 33 A CA 2.041 54.082 52.037 0.007 0.000 0.633 33 A CB -0.694 18.305 19.000 -0.002 0.000 0.819 33 A HN 0.555 nan 8.150 nan 0.000 0.448 34 N N -0.557 118.126 118.700 -0.028 0.000 2.106 34 N HA -0.095 4.645 4.740 -0.000 0.000 0.188 34 N C 1.776 177.267 175.510 -0.032 0.000 1.029 34 N CA 1.834 54.826 53.050 -0.096 0.000 0.848 34 N CB -0.967 37.488 38.487 -0.053 0.000 1.007 34 N HN 0.445 nan 8.380 nan 0.000 0.423 35 T N 1.116 115.705 114.554 0.058 0.000 2.721 35 T HA -0.092 4.258 4.350 -0.000 0.000 0.268 35 T C 2.022 176.778 174.700 0.093 0.000 1.038 35 T CA 0.943 63.105 62.100 0.103 0.000 1.145 35 T CB -0.168 68.752 68.868 0.086 0.000 0.858 35 T HN -0.011 nan 8.240 nan 0.000 0.459 36 V N 1.035 120.984 119.914 0.059 0.000 2.407 36 V HA -0.041 4.079 4.120 -0.000 0.000 0.245 36 V C 2.778 178.902 176.094 0.049 0.000 1.041 36 V CA 1.464 63.803 62.300 0.064 0.000 1.040 36 V CB -1.029 30.826 31.823 0.053 0.000 0.671 36 V HN 0.502 nan 8.190 nan 0.000 0.455 37 A N -0.810 122.003 122.820 -0.012 0.000 1.902 37 A HA -0.264 4.055 4.320 -0.000 0.000 0.217 37 A C 1.999 179.581 177.584 -0.002 0.000 1.181 37 A CA 2.141 54.148 52.037 -0.050 0.000 0.623 37 A CB -0.817 18.094 19.000 -0.148 0.000 0.818 37 A HN 0.715 nan 8.150 nan 0.000 0.443 38 H N -1.028 118.070 119.070 0.048 0.000 2.363 38 H HA 0.086 4.642 4.556 -0.000 0.000 0.301 38 H C 2.528 177.893 175.328 0.062 0.000 1.074 38 H CA 0.841 56.919 56.048 0.050 0.000 1.354 38 H CB 0.027 29.814 29.762 0.042 0.000 1.397 38 H HN 0.546 nan 8.280 nan 0.000 0.516 39 A N 1.227 124.165 122.820 0.196 0.000 1.902 39 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 39 A C 2.231 179.907 177.584 0.154 0.000 1.181 39 A CA 1.498 53.625 52.037 0.149 0.000 0.623 39 A CB -0.339 18.739 19.000 0.130 0.000 0.818 39 A HN 0.328 nan 8.150 nan 0.000 0.443 40 R N -0.344 120.243 120.500 0.144 0.000 2.070 40 R HA -0.106 4.234 4.340 -0.000 0.000 0.232 40 R C 2.315 178.712 176.300 0.163 0.000 1.138 40 R CA 1.710 57.898 56.100 0.147 0.000 0.936 40 R CB -0.369 29.991 30.300 0.100 0.000 0.839 40 R HN 0.472 nan 8.270 nan 0.000 0.429 41 K N 0.442 120.927 120.400 0.142 0.000 2.034 41 K HA -0.203 4.117 4.320 -0.000 0.000 0.214 41 K C 2.212 178.931 176.600 0.199 0.000 1.051 41 K CA 1.742 58.130 56.287 0.168 0.000 0.931 41 K CB -0.298 32.294 32.500 0.153 0.000 0.715 41 K HN 0.201 nan 8.250 nan 0.000 0.446 42 A N 1.185 124.101 122.820 0.159 0.000 1.908 42 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 42 A C 2.109 179.763 177.584 0.116 0.000 1.181 42 A CA 1.504 53.611 52.037 0.117 0.000 0.627 42 A CB -0.595 18.457 19.000 0.087 0.000 0.818 42 A HN 0.241 nan 8.150 nan 0.000 0.445 43 I N -1.612 119.049 120.570 0.151 0.000 2.353 43 I HA -0.215 3.955 4.170 -0.000 0.000 0.248 43 I C 2.464 178.693 176.117 0.187 0.000 1.119 43 I CA 1.607 63.004 61.300 0.161 0.000 1.417 43 I CB -0.381 37.759 38.000 0.233 0.000 1.078 43 I HN 0.576 nan 8.210 nan 0.000 0.421 44 H N 1.462 120.599 119.070 0.113 0.000 2.353 44 H HA -0.197 4.359 4.556 -0.000 0.000 0.300 44 H C 2.230 177.604 175.328 0.077 0.000 1.090 44 H CA 1.870 57.978 56.048 0.100 0.000 1.327 44 H CB 0.004 29.819 29.762 0.088 0.000 1.383 44 H HN 0.063 nan 8.280 nan 0.000 0.508 45 K N 0.077 120.497 120.400 0.034 0.000 2.063 45 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 45 K C 2.197 178.756 176.600 -0.069 0.000 1.048 45 K CA 1.781 58.040 56.287 -0.047 0.000 0.928 45 K CB -0.163 32.359 32.500 0.037 0.000 0.713 45 K HN 0.373 nan 8.250 nan 0.000 0.442 46 I N 1.031 121.588 120.570 -0.021 0.000 2.142 46 I HA -0.299 3.871 4.170 -0.000 0.000 0.240 46 I C 2.122 178.217 176.117 -0.038 0.000 1.078 46 I CA 1.108 62.394 61.300 -0.023 0.000 1.343 46 I CB -0.161 37.835 38.000 -0.008 0.000 1.046 46 I HN 0.180 nan 8.210 nan 0.000 0.405 47 L N 0.466 121.674 121.223 -0.025 0.000 2.265 47 L HA -0.204 4.136 4.340 -0.000 0.000 0.215 47 L C 2.487 179.319 176.870 -0.064 0.000 1.117 47 L CA 1.072 55.907 54.840 -0.008 0.000 0.782 47 L CB -0.523 41.584 42.059 0.079 0.000 0.914 47 L HN 0.251 nan 8.230 nan 0.000 0.441 48 K N 0.214 120.516 120.400 -0.163 0.000 2.155 48 K HA -0.060 4.260 4.320 -0.000 0.000 0.203 48 K C 1.267 177.818 176.600 -0.081 0.000 1.052 48 K CA 1.004 57.182 56.287 -0.181 0.000 0.948 48 K CB 0.131 32.455 32.500 -0.293 0.000 0.728 48 K HN 0.351 nan 8.250 nan 0.000 0.448 49 G N 0.683 109.446 108.800 -0.062 0.000 2.148 49 G HA2 -0.191 3.768 3.960 -0.000 0.000 0.203 49 G HA3 -0.191 3.768 3.960 -0.000 0.000 0.203 49 G C -0.131 174.752 174.900 -0.028 0.000 0.993 49 G CA 0.158 45.238 45.100 -0.033 0.000 0.661 49 G HN 0.485 nan 8.290 nan 0.000 0.518 50 N N 0.271 118.951 118.700 -0.034 0.000 2.238 50 N HA 0.267 5.007 4.740 -0.000 0.000 0.222 50 N C -0.938 174.564 175.510 -0.014 0.000 1.133 50 N CA -0.198 52.840 53.050 -0.020 0.000 0.854 50 N CB 0.694 39.170 38.487 -0.017 0.000 1.041 50 N HN 0.224 nan 8.380 nan 0.000 0.510 51 D N 0.905 121.296 120.400 -0.016 0.000 2.763 51 D HA 0.028 4.668 4.640 -0.000 0.000 0.235 51 D C -0.236 176.055 176.300 -0.015 0.000 1.334 51 D CA -0.566 53.427 54.000 -0.012 0.000 0.950 51 D CB 1.246 42.040 40.800 -0.009 0.000 1.433 51 D HN 0.081 nan 8.370 nan 0.000 0.580 52 D N 2.247 122.640 120.400 -0.012 0.000 2.363 52 D HA -0.040 4.600 4.640 -0.000 0.000 0.220 52 D C 0.544 176.835 176.300 -0.016 0.000 0.994 52 D CA 0.141 54.134 54.000 -0.012 0.000 0.890 52 D CB 0.103 40.898 40.800 -0.009 0.000 0.906 52 D HN 0.197 nan 8.370 nan 0.000 0.530 53 R N -0.444 120.045 120.500 -0.018 0.000 2.801 53 R HA 0.334 4.674 4.340 -0.000 0.000 0.273 53 R C -0.397 175.883 176.300 -0.033 0.000 1.080 53 R CA -0.659 55.427 56.100 -0.023 0.000 1.197 53 R CB 0.451 30.738 30.300 -0.022 0.000 1.109 53 R HN 0.100 nan 8.270 nan 0.000 0.535 54 L N 1.980 123.177 121.223 -0.043 0.000 2.322 54 L HA 0.292 4.632 4.340 -0.000 0.000 0.281 54 L C -1.193 175.623 176.870 -0.089 0.000 1.014 54 L CA -0.705 54.097 54.840 -0.063 0.000 0.815 54 L CB 1.537 43.562 42.059 -0.056 0.000 1.247 54 L HN 0.357 nan 8.230 nan 0.000 0.421 55 L N 6.336 127.487 121.223 -0.120 0.000 2.313 55 L HA 0.470 4.810 4.340 -0.000 0.000 0.282 55 L C -0.895 175.842 176.870 -0.222 0.000 1.092 55 L CA 0.244 54.985 54.840 -0.164 0.000 0.831 55 L CB 0.945 42.886 42.059 -0.197 0.000 1.159 55 L HN 0.371 nan 8.230 nan 0.000 0.442 56 V N 6.585 126.369 119.914 -0.216 0.000 2.325 56 V HA 0.273 4.393 4.120 -0.000 0.000 0.280 56 V C -0.148 175.787 176.094 -0.264 0.000 1.016 56 V CA -0.695 61.458 62.300 -0.244 0.000 0.818 56 V CB 1.371 33.084 31.823 -0.184 0.000 1.019 56 V HN 0.504 nan 8.190 nan 0.000 0.434 57 V N 6.953 126.650 119.914 -0.361 0.000 2.338 57 V HA 0.401 4.521 4.120 -0.000 0.000 0.255 57 V C -0.016 175.929 176.094 -0.249 0.000 1.082 57 V CA 0.098 62.191 62.300 -0.345 0.000 0.951 57 V CB 0.850 32.344 31.823 -0.548 0.000 1.102 57 V HN 0.734 nan 8.190 nan 0.000 0.489 58 I N 3.957 124.433 120.570 -0.156 0.000 2.545 58 I HA 0.935 5.105 4.170 -0.000 0.000 0.292 58 I C 0.192 176.285 176.117 -0.040 0.000 1.040 58 I CA 0.038 61.272 61.300 -0.110 0.000 1.068 58 I CB 1.979 39.935 38.000 -0.074 0.000 1.251 58 I HN 0.687 nan 8.210 nan 0.000 0.424 59 G N 5.512 114.236 108.800 -0.126 0.000 2.313 59 G HA2 0.255 4.215 3.960 -0.000 0.000 0.296 59 G HA3 0.255 4.215 3.960 -0.000 0.000 0.296 59 G C -3.354 171.270 174.900 -0.459 0.000 1.356 59 G CA -0.850 44.057 45.100 -0.322 0.000 0.833 59 G HN 0.340 nan 8.290 nan 0.000 0.552 60 P HA 0.146 nan 4.420 nan 0.000 0.267 60 P C 1.317 178.439 177.300 -0.297 0.000 1.201 60 P CA -0.042 62.746 63.100 -0.519 0.000 0.775 60 P CB 0.882 32.162 31.700 -0.700 0.000 0.854 61 C N 2.199 121.400 119.300 -0.165 0.000 2.413 61 C HA -0.058 4.402 4.460 -0.000 0.000 0.276 61 C C 0.983 175.919 174.990 -0.090 0.000 1.236 61 C CA 1.827 60.766 59.018 -0.133 0.000 1.735 61 C CB -1.379 26.329 27.740 -0.053 0.000 2.031 61 C HN 0.743 nan 8.230 nan 0.000 0.474 62 S N -0.847 114.862 115.700 0.017 0.000 2.541 62 S HA 0.680 5.150 4.470 -0.000 0.000 0.271 62 S C -1.086 173.627 174.600 0.190 0.000 1.133 62 S CA -0.740 57.531 58.200 0.118 0.000 0.876 62 S CB 0.999 64.345 63.200 0.243 0.000 1.105 62 S HN 0.390 nan 8.310 nan 0.000 0.470 63 I N 3.878 124.561 120.570 0.188 0.000 2.331 63 I HA 0.362 4.532 4.170 -0.000 0.000 0.292 63 I C 1.010 177.444 176.117 0.528 0.000 0.998 63 I CA -0.665 60.783 61.300 0.247 0.000 1.267 63 I CB 1.094 39.137 38.000 0.072 0.000 1.386 63 I HN 0.967 nan 8.210 nan 0.000 0.476 64 H N 3.040 122.276 119.070 0.277 0.000 3.241 64 H HA 0.264 4.819 4.556 -0.000 0.000 0.260 64 H C -0.741 174.655 175.328 0.114 0.000 1.084 64 H CA -0.247 55.931 56.048 0.216 0.000 1.203 64 H CB 0.595 30.193 29.762 -0.274 0.000 1.524 64 H HN 0.562 nan 8.280 nan 0.000 0.521 65 D N 1.274 121.459 120.400 -0.358 0.000 2.602 65 D HA 0.284 4.924 4.640 -0.000 0.000 0.245 65 D C -2.195 174.065 176.300 -0.068 0.000 1.325 65 D CA -1.924 51.928 54.000 -0.246 0.000 0.952 65 D CB 2.500 43.047 40.800 -0.421 0.000 1.317 65 D HN -0.193 nan 8.370 nan 0.000 0.577 66 P HA -0.156 nan 4.420 nan 0.000 0.217 66 P C 1.409 178.742 177.300 0.055 0.000 1.148 66 P CA 0.607 63.736 63.100 0.048 0.000 0.828 66 P CB 0.390 32.120 31.700 0.051 0.000 0.783 67 V N 0.036 119.994 119.914 0.072 0.000 2.270 67 V HA -0.227 3.893 4.120 -0.000 0.000 0.245 67 V C 2.446 178.649 176.094 0.182 0.000 1.043 67 V CA 2.264 64.641 62.300 0.129 0.000 1.014 67 V CB -1.692 30.227 31.823 0.160 0.000 0.645 67 V HN 0.098 nan 8.190 nan 0.000 0.447 68 A N -0.029 122.878 122.820 0.145 0.000 1.933 68 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 68 A C 2.418 180.018 177.584 0.027 0.000 1.175 68 A CA 1.983 53.974 52.037 -0.077 0.000 0.628 68 A CB -0.784 17.964 19.000 -0.421 0.000 0.814 68 A HN 0.565 nan 8.150 nan 0.000 0.444 69 A N 0.104 122.937 122.820 0.021 0.000 1.908 69 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 69 A C 2.083 179.708 177.584 0.069 0.000 1.181 69 A CA 1.788 53.833 52.037 0.014 0.000 0.627 69 A CB -0.402 18.603 19.000 0.007 0.000 0.818 69 A HN 0.523 nan 8.150 nan 0.000 0.445 70 K N -0.660 119.779 120.400 0.065 0.000 2.296 70 K HA -0.069 4.251 4.320 -0.000 0.000 0.200 70 K C 1.912 178.535 176.600 0.039 0.000 1.048 70 K CA 1.014 57.335 56.287 0.056 0.000 0.966 70 K CB 0.003 32.533 32.500 0.050 0.000 0.754 70 K HN 0.717 nan 8.250 nan 0.000 0.466 71 E N 0.539 120.771 120.200 0.053 0.000 2.051 71 E HA -0.181 4.169 4.350 -0.000 0.000 0.189 71 E C 1.863 178.404 176.600 -0.097 0.000 0.979 71 E CA 0.644 57.046 56.400 0.002 0.000 0.803 71 E CB -0.096 29.648 29.700 0.073 0.000 0.761 71 E HN 0.251 nan 8.360 nan 0.000 0.451 72 Y N 1.117 121.324 120.300 -0.155 0.000 2.081 72 Y HA -0.313 4.237 4.550 -0.000 0.000 0.280 72 Y C 2.140 177.926 175.900 -0.190 0.000 1.163 72 Y CA 2.229 60.200 58.100 -0.214 0.000 1.135 72 Y CB -0.589 37.770 38.460 -0.169 0.000 0.970 72 Y HN 0.141 nan 8.280 nan 0.000 0.498 73 A N -0.532 122.334 122.820 0.077 0.000 1.892 73 A HA -0.275 4.044 4.320 -0.000 0.000 0.218 73 A C 2.232 179.761 177.584 -0.091 0.000 1.188 73 A CA 2.639 54.696 52.037 0.034 0.000 0.631 73 A CB -1.518 17.523 19.000 0.068 0.000 0.822 73 A HN 0.558 nan 8.150 nan 0.000 0.447 74 T N -0.405 114.081 114.554 -0.112 0.000 2.699 74 T HA -0.192 4.158 4.350 -0.000 0.000 0.268 74 T C 2.057 176.638 174.700 -0.198 0.000 1.036 74 T CA 1.793 63.818 62.100 -0.124 0.000 1.147 74 T CB -0.257 68.544 68.868 -0.112 0.000 0.862 74 T HN 0.557 nan 8.240 nan 0.000 0.446 75 R N 0.135 120.396 120.500 -0.399 0.000 2.066 75 R HA 0.059 4.399 4.340 -0.000 0.000 0.232 75 R C 2.418 178.576 176.300 -0.237 0.000 1.131 75 R CA 0.913 56.683 56.100 -0.550 0.000 0.955 75 R CB -0.658 28.765 30.300 -1.463 0.000 0.851 75 R HN 0.210 nan 8.270 nan 0.000 0.432 76 L N 1.351 122.414 121.223 -0.267 0.000 2.127 76 L HA -0.139 4.201 4.340 -0.000 0.000 0.211 76 L C 2.016 178.911 176.870 0.041 0.000 1.089 76 L CA 1.397 56.270 54.840 0.055 0.000 0.757 76 L CB -0.496 41.541 42.059 -0.037 0.000 0.899 76 L HN 0.142 nan 8.230 nan 0.000 0.434 77 L N -0.330 120.884 121.223 -0.015 0.000 2.083 77 L HA -0.061 4.279 4.340 -0.000 0.000 0.209 77 L C 2.458 179.337 176.870 0.014 0.000 1.083 77 L CA 1.973 56.815 54.840 0.004 0.000 0.752 77 L CB -1.095 40.960 42.059 -0.007 0.000 0.899 77 L HN 0.262 nan 8.230 nan 0.000 0.433 78 A N -0.220 122.608 122.820 0.013 0.000 1.858 78 A HA -0.175 4.144 4.320 -0.000 0.000 0.216 78 A C 2.251 179.861 177.584 0.044 0.000 1.190 78 A CA 2.066 54.119 52.037 0.026 0.000 0.617 78 A CB -0.980 18.038 19.000 0.030 0.000 0.827 78 A HN 0.486 nan 8.150 nan 0.000 0.443 79 L N -0.869 120.401 121.223 0.079 0.000 2.012 79 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 79 L C 2.789 179.674 176.870 0.024 0.000 1.073 79 L CA 1.936 56.810 54.840 0.056 0.000 0.748 79 L CB -0.614 41.486 42.059 0.067 0.000 0.891 79 L HN 0.557 nan 8.230 nan 0.000 0.431 80 R N 0.242 120.758 120.500 0.027 0.000 2.119 80 R HA -0.228 4.112 4.340 -0.000 0.000 0.246 80 R C 2.147 178.450 176.300 0.006 0.000 1.146 80 R CA 1.782 57.889 56.100 0.012 0.000 0.962 80 R CB -0.098 30.212 30.300 0.018 0.000 0.863 80 R HN 0.307 nan 8.270 nan 0.000 0.442 81 E N 0.315 120.521 120.200 0.010 0.000 2.072 81 E HA -0.177 4.173 4.350 -0.000 0.000 0.190 81 E C 1.774 178.375 176.600 0.002 0.000 0.982 81 E CA 1.129 57.532 56.400 0.005 0.000 0.803 81 E CB -0.130 29.574 29.700 0.007 0.000 0.755 81 E HN 0.548 nan 8.360 nan 0.000 0.453 82 E N 0.482 120.686 120.200 0.006 0.000 2.072 82 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 82 E C 1.478 178.075 176.600 -0.005 0.000 0.985 82 E CA 0.675 57.076 56.400 0.003 0.000 0.801 82 E CB 0.102 29.807 29.700 0.008 0.000 0.750 82 E HN 0.153 nan 8.360 nan 0.000 0.452 83 L N 0.740 121.957 121.223 -0.009 0.000 2.685 83 L HA 0.190 4.530 4.340 -0.000 0.000 0.233 83 L C 2.006 178.866 176.870 -0.017 0.000 1.173 83 L CA -0.137 54.693 54.840 -0.017 0.000 0.961 83 L CB -0.106 41.938 42.059 -0.026 0.000 1.217 83 L HN 0.031 nan 8.230 nan 0.000 0.478 84 K N 1.056 121.449 120.400 -0.013 0.000 2.189 84 K HA -0.252 4.068 4.320 -0.000 0.000 0.207 84 K C 1.169 177.759 176.600 -0.016 0.000 1.046 84 K CA 2.006 58.285 56.287 -0.014 0.000 0.928 84 K CB 0.125 32.618 32.500 -0.012 0.000 0.720 84 K HN 0.300 nan 8.250 nan 0.000 0.458 85 D N -0.066 120.325 120.400 -0.015 0.000 2.234 85 D HA -0.072 4.568 4.640 -0.000 0.000 0.205 85 D C 1.300 177.591 176.300 -0.016 0.000 0.962 85 D CA 1.009 55.001 54.000 -0.014 0.000 0.855 85 D CB 0.252 41.045 40.800 -0.012 0.000 0.951 85 D HN 0.344 nan 8.370 nan 0.000 0.500 86 E N -0.712 119.477 120.200 -0.018 0.000 2.290 86 E HA 0.251 4.601 4.350 -0.000 0.000 0.199 86 E C 0.213 176.796 176.600 -0.027 0.000 0.912 86 E CA 0.212 56.600 56.400 -0.020 0.000 0.924 86 E CB 0.709 30.397 29.700 -0.020 0.000 0.901 86 E HN 0.118 nan 8.360 nan 0.000 0.487 87 L N 0.779 121.983 121.223 -0.032 0.000 2.346 87 L HA 0.525 4.865 4.340 -0.000 0.000 0.274 87 L C -0.385 176.461 176.870 -0.040 0.000 1.007 87 L CA -1.041 53.773 54.840 -0.043 0.000 0.818 87 L CB 1.851 43.878 42.059 -0.053 0.000 1.284 87 L HN -0.165 nan 8.230 nan 0.000 0.424 88 E N 3.138 123.308 120.200 -0.049 0.000 2.167 88 E HA 0.375 4.725 4.350 -0.000 0.000 0.247 88 E C -0.840 175.726 176.600 -0.057 0.000 0.961 88 E CA -0.194 56.182 56.400 -0.039 0.000 0.797 88 E CB 0.253 29.934 29.700 -0.031 0.000 1.182 88 E HN 0.394 nan 8.360 nan 0.000 0.437 89 I N 4.167 124.711 120.570 -0.043 0.000 2.471 89 I HA 0.194 4.364 4.170 -0.000 0.000 0.286 89 I C -0.064 176.036 176.117 -0.028 0.000 1.079 89 I CA -0.361 60.911 61.300 -0.047 0.000 1.398 89 I CB 0.762 38.747 38.000 -0.025 0.000 1.403 89 I HN 0.270 nan 8.210 nan 0.000 0.530 93 V N 5.971 125.892 119.914 0.012 0.000 2.217 93 V HA 0.363 4.483 4.120 -0.000 0.000 0.264 93 V C -0.885 174.991 176.094 -0.363 0.000 1.107 93 V CA -0.461 61.717 62.300 -0.203 0.000 0.913 93 V CB 0.126 31.829 31.823 -0.199 0.000 1.153 93 V HN 0.449 nan 8.190 nan 0.000 0.469 94 Y N 2.179 122.143 120.300 -0.560 0.000 2.342 94 Y HA 0.506 5.056 4.550 -0.000 0.000 0.334 94 Y C 0.674 176.206 175.900 -0.613 0.000 1.067 94 Y CA -1.445 56.342 58.100 -0.523 0.000 1.128 94 Y CB 1.306 39.623 38.460 -0.239 0.000 1.200 94 Y HN 0.453 nan 8.280 nan 0.000 0.464 95 F N -0.145 119.827 119.950 0.037 0.000 2.714 95 F HA 0.155 4.682 4.527 -0.000 0.000 0.294 95 F C 0.681 176.401 175.800 -0.132 0.000 1.120 95 F CA 0.100 58.086 58.000 -0.023 0.000 1.398 95 F CB 0.747 39.700 39.000 -0.078 0.000 1.120 95 F HN 0.451 nan 8.300 nan 0.000 0.589 96 E N 0.599 120.813 120.200 0.023 0.000 2.392 96 E HA 0.299 4.649 4.350 -0.000 0.000 0.279 96 E C -1.490 175.116 176.600 0.010 0.000 0.964 96 E CA -0.969 55.381 56.400 -0.083 0.000 0.777 96 E CB 2.071 31.682 29.700 -0.148 0.000 1.249 96 E HN -0.032 nan 8.360 nan 0.000 0.449 97 K N 3.716 124.124 120.400 0.014 0.000 2.358 97 K HA 0.458 4.778 4.320 -0.000 0.000 0.260 97 K C -2.577 174.039 176.600 0.026 0.000 0.956 97 K CA -2.113 54.209 56.287 0.058 0.000 0.834 97 K CB 1.450 34.008 32.500 0.097 0.000 1.102 97 K HN 0.265 nan 8.250 nan 0.000 0.431 98 P HA -0.012 nan 4.420 nan 0.000 0.266 98 P C -1.340 175.970 177.300 0.016 0.000 1.215 98 P CA 0.078 63.180 63.100 0.002 0.000 0.763 98 P CB 0.381 32.075 31.700 -0.010 0.000 0.806 99 R N 1.810 122.319 120.500 0.015 0.000 2.480 99 R HA 0.399 4.738 4.340 -0.000 0.000 0.306 99 R C 0.094 176.404 176.300 0.018 0.000 0.958 99 R CA -0.520 55.596 56.100 0.027 0.000 0.861 99 R CB 0.563 30.888 30.300 0.042 0.000 1.171 99 R HN 0.173 nan 8.270 nan 0.000 0.445 100 T N 1.620 116.185 114.554 0.018 0.000 2.652 100 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 100 T C 1.214 175.924 174.700 0.017 0.000 1.039 100 T CA 2.340 64.447 62.100 0.013 0.000 1.153 100 T CB -0.245 68.632 68.868 0.014 0.000 0.863 100 T HN 0.875 nan 8.240 nan 0.000 0.428 101 T N 0.861 115.430 114.554 0.025 0.000 3.568 101 T HA 0.311 4.661 4.350 -0.000 0.000 0.406 101 T C 1.059 175.782 174.700 0.038 0.000 1.191 101 T CA -0.582 61.537 62.100 0.031 0.000 1.041 101 T CB -0.239 68.651 68.868 0.036 0.000 1.593 101 T HN 0.030 nan 8.240 nan 0.000 0.529 102 V N -0.246 119.697 119.914 0.049 0.000 3.859 102 V HA 0.774 4.894 4.120 -0.000 0.000 0.277 102 V C 1.153 177.298 176.094 0.086 0.000 1.173 102 V CA 0.057 62.396 62.300 0.065 0.000 0.872 102 V CB 0.004 31.869 31.823 0.069 0.000 1.240 102 V HN 1.613 nan 8.190 nan 0.000 0.437 103 G N -1.943 106.927 108.800 0.117 0.000 2.440 103 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.684 103 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.684 103 G C -1.340 173.702 174.900 0.237 0.000 1.309 103 G CA -0.440 44.756 45.100 0.160 0.000 0.931 103 G HN 1.199 nan 8.290 nan 0.000 0.612 104 W N 1.754 123.090 121.300 0.060 0.000 2.343 104 W HA 0.447 5.106 4.660 -0.000 0.000 0.337 104 W C 1.213 177.794 176.519 0.103 0.000 1.320 104 W CA 0.141 57.533 57.345 0.079 0.000 1.290 104 W CB 0.480 29.970 29.460 0.049 0.000 1.206 104 W HN 0.521 nan 8.180 nan 0.000 0.565 105 K N 5.541 125.844 120.400 -0.161 0.000 2.522 105 K HA 0.298 4.618 4.320 -0.000 0.000 0.194 105 K C 0.753 176.950 176.600 -0.673 0.000 1.026 105 K CA 0.620 56.736 56.287 -0.285 0.000 1.119 105 K CB -0.528 31.951 32.500 -0.036 0.000 0.856 105 K HN 0.796 nan 8.250 nan 0.000 0.513 106 G N 0.850 108.635 108.800 -1.691 0.000 2.699 106 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.686 106 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.686 106 G C 0.077 174.381 174.900 -0.994 0.000 1.301 106 G CA -0.673 43.389 45.100 -1.729 0.000 0.816 106 G HN 0.089 nan 8.290 nan 0.000 0.595 107 L N 0.676 121.686 121.223 -0.355 0.000 2.043 107 L HA 0.013 4.353 4.340 -0.000 0.000 0.212 107 L C 2.792 179.621 176.870 -0.068 0.000 1.075 107 L CA 2.642 57.577 54.840 0.158 0.000 0.752 107 L CB -0.615 41.652 42.059 0.346 0.000 0.891 107 L HN 0.658 nan 8.230 nan 0.000 0.432 108 I N -0.927 119.531 120.570 -0.186 0.000 2.235 108 I HA -0.226 3.944 4.170 -0.000 0.000 0.241 108 I C 2.008 178.033 176.117 -0.153 0.000 1.085 108 I CA 1.042 62.201 61.300 -0.235 0.000 1.378 108 I CB -0.500 37.331 38.000 -0.280 0.000 1.076 108 I HN 0.325 nan 8.210 nan 0.000 0.415 109 N N 0.309 118.924 118.700 -0.142 0.000 2.244 109 N HA -0.136 4.604 4.740 -0.000 0.000 0.183 109 N C 0.166 175.741 175.510 0.108 0.000 1.016 109 N CA 1.213 54.229 53.050 -0.057 0.000 0.866 109 N CB -0.053 38.375 38.487 -0.098 0.000 0.980 109 N HN 0.307 nan 8.380 nan 0.000 0.430 110 D N -1.082 119.355 120.400 0.061 0.000 2.668 110 D HA 0.224 4.864 4.640 -0.000 0.000 0.247 110 D C -2.177 174.227 176.300 0.173 0.000 1.268 110 D CA -1.596 52.501 54.000 0.162 0.000 0.842 110 D CB 1.119 42.078 40.800 0.265 0.000 1.399 110 D HN -0.163 nan 8.370 nan 0.000 0.530 111 P HA -0.143 nan 4.420 nan 0.000 0.216 111 P C 0.194 177.413 177.300 -0.135 0.000 1.150 111 P CA 1.256 64.255 63.100 -0.168 0.000 0.843 111 P CB 0.080 31.463 31.700 -0.527 0.000 0.787 115 N N 0.678 119.192 118.700 -0.311 0.000 2.753 115 N HA -0.216 4.524 4.740 -0.000 0.000 0.251 115 N C 1.177 176.099 175.510 -0.980 0.000 1.097 115 N CA 1.293 53.824 53.050 -0.866 0.000 0.786 115 N CB -1.590 36.634 38.487 -0.438 0.000 1.137 115 N HN 0.572 nan 8.380 nan 0.000 0.566 116 S N -0.525 114.895 115.700 -0.467 0.000 2.453 116 S HA -0.011 4.459 4.470 -0.000 0.000 0.231 116 S C 0.678 175.236 174.600 -0.071 0.000 1.005 116 S CA 0.328 58.421 58.200 -0.178 0.000 0.949 116 S CB -0.363 62.850 63.200 0.021 0.000 0.774 116 S HN 0.286 nan 8.310 nan 0.000 0.510 117 F N 1.616 121.620 119.950 0.091 0.000 2.943 117 F HA -0.132 4.395 4.527 -0.000 0.000 0.258 117 F C 0.120 175.940 175.800 0.033 0.000 0.995 117 F CA 0.021 58.046 58.000 0.042 0.000 0.896 117 F CB -2.559 36.456 39.000 0.025 0.000 0.821 117 F HN 0.315 nan 8.300 nan 0.000 0.828 118 Q N 1.278 121.177 119.800 0.164 0.000 2.844 118 Q HA 0.251 4.591 4.340 -0.000 0.000 0.235 118 Q C 1.872 177.898 176.000 0.043 0.000 1.336 118 Q CA -0.006 55.869 55.803 0.120 0.000 1.026 118 Q CB 0.252 29.097 28.738 0.178 0.000 1.513 118 Q HN 0.794 nan 8.270 nan 0.000 0.577 119 I N 1.259 121.854 120.570 0.040 0.000 2.286 119 I HA -0.288 3.882 4.170 -0.000 0.000 0.248 119 I C 1.223 177.301 176.117 -0.065 0.000 1.115 119 I CA 0.913 62.193 61.300 -0.034 0.000 1.392 119 I CB 0.338 38.305 38.000 -0.056 0.000 1.065 119 I HN 0.377 nan 8.210 nan 0.000 0.418 120 N N 1.016 119.703 118.700 -0.022 0.000 2.289 120 N HA -0.197 4.543 4.740 -0.000 0.000 0.184 120 N C 1.350 176.862 175.510 0.004 0.000 1.016 120 N CA 1.255 54.299 53.050 -0.010 0.000 0.872 120 N CB -0.337 38.169 38.487 0.031 0.000 0.973 120 N HN 0.484 nan 8.380 nan 0.000 0.433 121 D N 0.145 120.551 120.400 0.009 0.000 2.162 121 D HA -0.011 4.629 4.640 -0.000 0.000 0.203 121 D C 1.871 178.131 176.300 -0.067 0.000 0.967 121 D CA 0.613 54.621 54.000 0.014 0.000 0.840 121 D CB -0.070 40.760 40.800 0.051 0.000 0.972 121 D HN 0.254 nan 8.370 nan 0.000 0.482 122 G N 1.314 110.044 108.800 -0.117 0.000 2.459 122 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.217 122 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.217 122 G C 1.870 176.628 174.900 -0.237 0.000 1.183 122 G CA 0.383 45.374 45.100 -0.182 0.000 0.776 122 G HN 0.234 nan 8.290 nan 0.000 0.552 123 L N -0.052 121.047 121.223 -0.207 0.000 2.013 123 L HA -0.144 4.196 4.340 -0.000 0.000 0.212 123 L C 3.247 180.025 176.870 -0.153 0.000 1.073 123 L CA 1.514 56.227 54.840 -0.211 0.000 0.753 123 L CB -0.429 41.513 42.059 -0.194 0.000 0.890 123 L HN 0.181 nan 8.230 nan 0.000 0.432 124 R N 0.071 120.538 120.500 -0.055 0.000 2.073 124 R HA -0.148 4.192 4.340 -0.000 0.000 0.234 124 R C 2.278 178.417 176.300 -0.269 0.000 1.134 124 R CA 1.511 57.600 56.100 -0.019 0.000 0.952 124 R CB -0.558 29.861 30.300 0.199 0.000 0.850 124 R HN 0.344 nan 8.270 nan 0.000 0.433 125 I N 0.884 121.350 120.570 -0.174 0.000 2.179 125 I HA -0.283 3.887 4.170 -0.000 0.000 0.242 125 I C 2.741 178.711 176.117 -0.245 0.000 1.088 125 I CA 1.369 62.566 61.300 -0.172 0.000 1.357 125 I CB -0.522 37.420 38.000 -0.096 0.000 1.051 125 I HN 0.201 nan 8.210 nan 0.000 0.409 126 A N 0.861 123.464 122.820 -0.362 0.000 1.845 126 A HA -0.271 4.049 4.320 -0.000 0.000 0.215 126 A C 2.446 179.839 177.584 -0.319 0.000 1.195 126 A CA 2.058 53.754 52.037 -0.569 0.000 0.616 126 A CB -0.780 17.528 19.000 -1.154 0.000 0.832 126 A HN 0.353 nan 8.150 nan 0.000 0.443 127 R N -0.151 120.153 120.500 -0.327 0.000 2.091 127 R HA -0.184 4.155 4.340 -0.000 0.000 0.238 127 R C 2.290 178.362 176.300 -0.381 0.000 1.136 127 R CA 2.028 57.974 56.100 -0.256 0.000 0.959 127 R CB -0.264 29.921 30.300 -0.192 0.000 0.856 127 R HN 0.564 nan 8.270 nan 0.000 0.437 128 K N 0.216 120.193 120.400 -0.706 0.000 2.097 128 K HA -0.158 4.162 4.320 -0.000 0.000 0.205 128 K C 2.053 178.525 176.600 -0.215 0.000 1.050 128 K CA 1.176 57.069 56.287 -0.656 0.000 0.938 128 K CB -0.116 31.938 32.500 -0.745 0.000 0.718 128 K HN 0.169 nan 8.250 nan 0.000 0.442 129 L N 1.527 122.672 121.223 -0.129 0.000 2.017 129 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 129 L C 1.909 178.810 176.870 0.052 0.000 1.073 129 L CA 1.517 56.362 54.840 0.008 0.000 0.745 129 L CB -0.394 41.722 42.059 0.095 0.000 0.894 129 L HN 0.203 nan 8.230 nan 0.000 0.432 130 L N -1.299 119.969 121.223 0.076 0.000 2.017 130 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 130 L C 2.497 179.402 176.870 0.059 0.000 1.073 130 L CA 1.105 56.004 54.840 0.099 0.000 0.745 130 L CB -0.725 41.415 42.059 0.136 0.000 0.894 130 L HN 0.369 nan 8.230 nan 0.000 0.432 131 L N 0.020 121.257 121.223 0.024 0.000 2.012 131 L HA -0.266 4.074 4.340 -0.000 0.000 0.210 131 L C 2.085 178.985 176.870 0.050 0.000 1.073 131 L CA 1.991 56.856 54.840 0.042 0.000 0.748 131 L CB -0.774 41.311 42.059 0.044 0.000 0.891 131 L HN 0.240 nan 8.230 nan 0.000 0.431 132 D N -0.263 120.161 120.400 0.039 0.000 2.097 132 D HA -0.188 4.452 4.640 -0.000 0.000 0.195 132 D C 2.384 178.713 176.300 0.048 0.000 0.989 132 D CA 1.876 55.904 54.000 0.047 0.000 0.827 132 D CB -0.192 40.633 40.800 0.041 0.000 0.966 132 D HN 0.450 nan 8.370 nan 0.000 0.456 133 I N 1.378 121.978 120.570 0.051 0.000 2.091 133 I HA -0.305 3.865 4.170 -0.000 0.000 0.239 133 I C 2.238 178.389 176.117 0.056 0.000 1.061 133 I CA 1.034 62.367 61.300 0.055 0.000 1.317 133 I CB -0.405 37.633 38.000 0.063 0.000 1.031 133 I HN 0.014 nan 8.210 nan 0.000 0.401 134 N N 0.788 119.525 118.700 0.061 0.000 2.036 134 N HA -0.268 4.472 4.740 -0.000 0.000 0.195 134 N C 1.547 177.092 175.510 0.058 0.000 1.037 134 N CA 2.147 55.235 53.050 0.063 0.000 0.855 134 N CB -0.628 37.899 38.487 0.066 0.000 1.033 134 N HN 0.386 nan 8.380 nan 0.000 0.423 135 D N 0.368 120.801 120.400 0.056 0.000 2.239 135 D HA -0.130 4.510 4.640 -0.000 0.000 0.202 135 D C 1.857 178.185 176.300 0.047 0.000 0.993 135 D CA 1.461 55.492 54.000 0.052 0.000 0.874 135 D CB -0.059 40.773 40.800 0.054 0.000 0.922 135 D HN 0.276 nan 8.370 nan 0.000 0.464 136 S N -2.039 113.688 115.700 0.044 0.000 2.527 136 S HA 0.230 4.700 4.470 -0.000 0.000 0.222 136 S C 1.763 176.385 174.600 0.038 0.000 0.985 136 S CA 0.867 59.089 58.200 0.037 0.000 0.921 136 S CB 0.451 63.669 63.200 0.030 0.000 0.772 136 S HN 0.483 nan 8.310 nan 0.000 0.529 137 G N 0.130 108.959 108.800 0.047 0.000 2.231 137 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.206 137 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.206 137 G C -0.249 174.683 174.900 0.053 0.000 0.996 137 G CA -0.064 45.067 45.100 0.052 0.000 0.645 137 G HN 0.617 nan 8.290 nan 0.000 0.498 138 L N 3.357 124.611 121.223 0.050 0.000 2.278 138 L HA 0.641 4.981 4.340 -0.000 0.000 0.287 138 L C -1.845 175.062 176.870 0.063 0.000 1.072 138 L CA -2.417 52.455 54.840 0.053 0.000 0.819 138 L CB 0.515 42.605 42.059 0.051 0.000 1.176 138 L HN -0.060 nan 8.230 nan 0.000 0.435 139 P HA 0.365 nan 4.420 nan 0.000 0.273 139 P C -1.446 175.901 177.300 0.078 0.000 1.250 139 P CA -0.346 62.801 63.100 0.080 0.000 0.793 139 P CB 0.747 32.498 31.700 0.086 0.000 1.011 140 A N 0.299 123.175 122.820 0.093 0.000 2.435 140 A HA 0.788 5.108 4.320 -0.000 0.000 0.304 140 A C -1.276 176.383 177.584 0.125 0.000 1.064 140 A CA -0.630 51.459 52.037 0.087 0.000 0.727 140 A CB 1.475 20.519 19.000 0.073 0.000 1.284 140 A HN 0.478 nan 8.150 nan 0.000 0.415 141 A N 0.559 123.462 122.820 0.138 0.000 2.355 141 A HA 0.898 5.218 4.320 -0.000 0.000 0.317 141 A C 0.137 177.807 177.584 0.143 0.000 1.094 141 A CA 0.048 52.243 52.037 0.264 0.000 0.764 141 A CB 1.367 20.594 19.000 0.378 0.000 1.230 141 A HN 2.060 nan 8.150 nan 0.000 0.448 142 G N 0.030 108.765 108.800 -0.109 0.000 2.798 142 G HA2 0.616 4.576 3.960 -0.000 0.000 0.286 142 G HA3 0.616 4.576 3.960 -0.000 0.000 0.286 142 G C -1.184 173.108 174.900 -1.013 0.000 1.389 142 G CA -0.429 44.317 45.100 -0.590 0.000 0.894 142 G HN 0.844 nan 8.290 nan 0.000 0.488 143 E N -0.856 118.538 120.200 -1.343 0.000 2.227 143 E HA 0.618 4.968 4.350 -0.000 0.000 0.268 143 E C -1.586 174.492 176.600 -0.870 0.000 0.907 143 E CA -0.809 54.955 56.400 -1.061 0.000 0.786 143 E CB 1.800 30.888 29.700 -1.021 0.000 1.191 143 E HN 0.239 nan 8.360 nan 0.000 0.411 144 F N 4.427 124.216 119.950 -0.269 0.000 2.382 144 F HA 0.287 4.814 4.527 -0.000 0.000 0.361 144 F C 0.714 176.464 175.800 -0.083 0.000 1.109 144 F CA -0.669 57.231 58.000 -0.167 0.000 1.031 144 F CB 1.066 39.958 39.000 -0.180 0.000 1.234 144 F HN 0.433 nan 8.300 nan 0.000 0.445 145 L N 1.244 122.544 121.223 0.128 0.000 2.416 145 L HA 0.097 4.437 4.340 -0.000 0.000 0.216 145 L C -0.006 176.987 176.870 0.205 0.000 1.098 145 L CA 0.291 55.206 54.840 0.125 0.000 0.840 145 L CB -0.325 41.758 42.059 0.040 0.000 0.981 145 L HN 0.562 nan 8.230 nan 0.000 0.462 149 T N 2.733 117.359 114.554 0.122 0.000 2.685 149 T HA -0.137 4.213 4.350 -0.000 0.000 0.268 149 T C -0.998 173.819 174.700 0.195 0.000 1.034 149 T CA 2.130 64.339 62.100 0.182 0.000 1.149 149 T CB -1.234 67.716 68.868 0.137 0.000 0.860 149 T HN 0.215 nan 8.240 nan 0.000 0.449 150 P HA -0.136 nan 4.420 nan 0.000 0.216 150 P C 1.721 178.958 177.300 -0.104 0.000 1.154 150 P CA 1.082 63.995 63.100 -0.311 0.000 0.865 150 P CB -0.126 31.195 31.700 -0.631 0.000 0.789 151 Q N -1.975 117.784 119.800 -0.068 0.000 2.234 151 Q HA -0.181 4.159 4.340 -0.000 0.000 0.206 151 Q C 1.733 177.586 176.000 -0.245 0.000 0.980 151 Q CA 1.578 57.273 55.803 -0.181 0.000 0.869 151 Q CB -0.674 27.902 28.738 -0.269 0.000 0.912 151 Q HN 0.505 nan 8.270 nan 0.000 0.436 152 Y N -1.237 119.045 120.300 -0.029 0.000 2.503 152 Y HA 0.098 4.648 4.550 -0.000 0.000 0.278 152 Y C 1.832 177.744 175.900 0.020 0.000 1.111 152 Y CA 0.445 58.541 58.100 -0.007 0.000 1.270 152 Y CB 0.482 38.936 38.460 -0.010 0.000 1.063 152 Y HN -0.036 nan 8.280 nan 0.000 0.548 153 L N -2.542 118.804 121.223 0.205 0.000 3.076 153 L HA 0.380 4.720 4.340 -0.000 0.000 0.271 153 L C 2.207 179.207 176.870 0.217 0.000 1.152 153 L CA 0.502 55.463 54.840 0.203 0.000 0.996 153 L CB -0.359 41.849 42.059 0.249 0.000 1.453 153 L HN -0.053 nan 8.230 nan 0.000 0.571 154 A N 1.703 124.637 122.820 0.191 0.000 1.971 154 A HA -0.296 4.024 4.320 -0.000 0.000 0.222 154 A C 1.913 179.574 177.584 0.127 0.000 1.182 154 A CA 2.372 54.520 52.037 0.186 0.000 0.649 154 A CB -0.724 18.229 19.000 -0.079 0.000 0.818 154 A HN 0.664 nan 8.150 nan 0.000 0.458 155 D N -0.809 119.631 120.400 0.067 0.000 2.384 155 D HA -0.020 4.619 4.640 -0.000 0.000 0.222 155 D C 0.785 177.127 176.300 0.070 0.000 0.976 155 D CA 0.493 54.522 54.000 0.048 0.000 0.915 155 D CB -0.206 40.603 40.800 0.015 0.000 0.896 155 D HN 0.492 nan 8.370 nan 0.000 0.523 159 W N 0.798 122.126 121.300 0.048 0.000 3.479 159 W HA 0.604 5.264 4.660 -0.000 0.000 0.304 159 W C -0.918 175.589 176.519 -0.019 0.000 1.243 159 W CA -0.097 57.272 57.345 0.041 0.000 1.202 159 W CB 0.874 30.367 29.460 0.056 0.000 1.346 159 W HN 0.196 nan 8.180 nan 0.000 0.539 160 G N 1.588 109.912 108.800 -0.793 0.000 2.642 160 G HA2 0.857 4.817 3.960 -0.000 0.000 0.293 160 G HA3 0.857 4.817 3.960 -0.000 0.000 0.293 160 G C -1.941 172.115 174.900 -1.405 0.000 1.341 160 G CA -0.453 44.155 45.100 -0.821 0.000 0.916 160 G HN 1.041 nan 8.290 nan 0.000 0.474 161 A N 0.428 122.725 122.820 -0.872 0.000 2.393 161 A HA 0.711 5.030 4.320 -0.000 0.000 0.306 161 A C -0.902 176.414 177.584 -0.447 0.000 1.050 161 A CA -0.560 51.081 52.037 -0.659 0.000 0.724 161 A CB 1.320 20.224 19.000 -0.160 0.000 1.248 161 A HN 0.534 nan 8.150 nan 0.000 0.424 162 I N 3.046 123.325 120.570 -0.486 0.000 2.307 162 I HA 0.283 4.453 4.170 -0.000 0.000 0.289 162 I C 1.187 177.199 176.117 -0.175 0.000 1.021 162 I CA 0.065 61.163 61.300 -0.336 0.000 1.224 162 I CB 0.472 38.178 38.000 -0.490 0.000 1.376 162 I HN 0.819 nan 8.210 nan 0.000 0.470 163 G N 4.149 112.877 108.800 -0.120 0.000 2.664 163 G HA2 0.254 4.214 3.960 -0.000 0.000 0.242 163 G HA3 0.254 4.214 3.960 -0.000 0.000 0.242 163 G C 1.091 175.959 174.900 -0.053 0.000 1.225 163 G CA 0.259 45.316 45.100 -0.072 0.000 0.849 163 G HN 0.770 nan 8.290 nan 0.000 0.581 164 A N 0.982 123.779 122.820 -0.038 0.000 1.903 164 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 164 A C 2.389 179.951 177.584 -0.036 0.000 1.191 164 A CA 1.858 53.882 52.037 -0.021 0.000 0.638 164 A CB -0.393 18.592 19.000 -0.024 0.000 0.823 164 A HN 0.687 nan 8.150 nan 0.000 0.451 165 R N -0.880 119.585 120.500 -0.058 0.000 2.328 165 R HA -0.048 4.292 4.340 -0.000 0.000 0.207 165 R C 1.301 177.527 176.300 -0.123 0.000 1.056 165 R CA 1.431 57.487 56.100 -0.073 0.000 1.016 165 R CB -0.252 30.007 30.300 -0.069 0.000 0.872 165 R HN 0.792 nan 8.270 nan 0.000 0.471 166 T N -5.660 108.797 114.554 -0.163 0.000 3.004 166 T HA 0.093 4.442 4.350 -0.000 0.000 0.266 166 T C 1.521 176.149 174.700 -0.121 0.000 0.986 166 T CA -0.177 61.753 62.100 -0.284 0.000 0.902 166 T CB 0.519 68.962 68.868 -0.709 0.000 1.118 166 T HN -0.148 nan 8.240 nan 0.000 0.522 167 T N 2.558 117.110 114.554 -0.004 0.000 2.760 167 T HA -0.141 4.209 4.350 -0.000 0.000 0.269 167 T C 1.497 176.233 174.700 0.059 0.000 1.047 167 T CA 1.890 64.074 62.100 0.141 0.000 1.139 167 T CB -0.242 68.710 68.868 0.141 0.000 0.855 167 T HN 0.664 nan 8.240 nan 0.000 0.471 168 E N 0.657 120.857 120.200 -0.002 0.000 2.479 168 E HA 0.115 4.465 4.350 -0.000 0.000 0.193 168 E C 0.467 177.058 176.600 -0.015 0.000 1.049 168 E CA -0.220 56.166 56.400 -0.023 0.000 0.870 168 E CB 0.213 29.896 29.700 -0.027 0.000 0.944 168 E HN 0.207 nan 8.360 nan 0.000 0.492 169 S N 0.782 116.482 115.700 -0.001 0.000 2.510 169 S HA -0.021 4.448 4.470 -0.000 0.000 0.279 169 S C 0.890 175.522 174.600 0.053 0.000 1.284 169 S CA -0.237 57.986 58.200 0.039 0.000 1.059 169 S CB 1.300 64.549 63.200 0.080 0.000 0.901 169 S HN 0.407 nan 8.310 nan 0.000 0.491 170 Q N 3.806 123.611 119.800 0.010 0.000 2.061 170 Q HA -0.122 4.218 4.340 -0.000 0.000 0.204 170 Q C 1.783 177.737 176.000 -0.077 0.000 0.984 170 Q CA 2.158 57.933 55.803 -0.046 0.000 0.846 170 Q CB -0.196 28.512 28.738 -0.049 0.000 0.902 170 Q HN 0.828 nan 8.270 nan 0.000 0.421 171 V N 0.322 120.206 119.914 -0.049 0.000 2.287 171 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 171 V C 1.867 177.780 176.094 -0.301 0.000 1.053 171 V CA 2.396 64.597 62.300 -0.164 0.000 1.027 171 V CB -0.966 30.756 31.823 -0.169 0.000 0.646 171 V HN 0.462 nan 8.190 nan 0.000 0.447 172 H N -0.157 118.821 119.070 -0.154 0.000 2.456 172 H HA -0.038 4.518 4.556 -0.000 0.000 0.296 172 H C 2.487 177.760 175.328 -0.092 0.000 1.079 172 H CA 1.432 57.392 56.048 -0.146 0.000 1.322 172 H CB -0.185 29.536 29.762 -0.068 0.000 1.388 172 H HN 0.344 nan 8.280 nan 0.000 0.538 173 R N 0.499 121.024 120.500 0.043 0.000 2.062 173 R HA -0.083 4.257 4.340 -0.000 0.000 0.229 173 R C 2.076 178.306 176.300 -0.116 0.000 1.128 173 R CA 1.384 57.510 56.100 0.044 0.000 0.960 173 R CB -0.020 30.232 30.300 -0.080 0.000 0.855 173 R HN 0.499 nan 8.270 nan 0.000 0.432 174 E N 0.815 120.845 120.200 -0.284 0.000 2.085 174 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 174 E C 1.974 178.402 176.600 -0.286 0.000 0.994 174 E CA 1.213 57.449 56.400 -0.274 0.000 0.801 174 E CB -0.242 29.345 29.700 -0.188 0.000 0.743 174 E HN 0.112 nan 8.360 nan 0.000 0.453 175 L N 1.416 122.248 121.223 -0.653 0.000 1.989 175 L HA -0.157 4.182 4.340 -0.000 0.000 0.211 175 L C 2.279 178.946 176.870 -0.339 0.000 1.071 175 L CA 2.326 56.632 54.840 -0.890 0.000 0.749 175 L CB -0.926 40.636 42.059 -0.828 0.000 0.890 175 L HN 0.055 nan 8.230 nan 0.000 0.431 176 A N -0.884 121.827 122.820 -0.181 0.000 2.076 176 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 176 A C 2.386 179.983 177.584 0.023 0.000 1.160 176 A CA 1.751 53.744 52.037 -0.075 0.000 0.653 176 A CB -1.099 17.906 19.000 0.008 0.000 0.801 176 A HN 0.726 nan 8.150 nan 0.000 0.455 177 S N -1.406 114.341 115.700 0.079 0.000 2.607 177 S HA 0.229 4.699 4.470 -0.000 0.000 0.224 177 S C 1.368 176.042 174.600 0.124 0.000 0.969 177 S CA 0.972 59.262 58.200 0.150 0.000 0.927 177 S CB -0.155 63.227 63.200 0.304 0.000 0.772 177 S HN 0.654 nan 8.310 nan 0.000 0.533 178 G N 0.381 109.243 108.800 0.103 0.000 3.274 178 G HA2 0.386 4.346 3.960 -0.000 0.000 0.250 178 G HA3 0.386 4.346 3.960 -0.000 0.000 0.250 178 G C 0.167 175.085 174.900 0.031 0.000 1.024 178 G CA -0.470 44.700 45.100 0.116 0.000 0.840 178 G HN 0.422 nan 8.290 nan 0.000 0.522 179 L N 1.367 122.572 121.223 -0.031 0.000 2.461 179 L HA 0.159 4.499 4.340 -0.000 0.000 0.272 179 L C 1.236 178.085 176.870 -0.035 0.000 1.197 179 L CA -0.269 54.523 54.840 -0.080 0.000 0.836 179 L CB 1.392 43.381 42.059 -0.117 0.000 1.105 179 L HN -0.015 nan 8.230 nan 0.000 0.477 180 S N 0.439 116.120 115.700 -0.032 0.000 2.701 180 S HA 0.064 4.534 4.470 -0.000 0.000 0.220 180 S C 0.072 174.677 174.600 0.008 0.000 0.954 180 S CA -0.405 57.788 58.200 -0.011 0.000 0.936 180 S CB -0.474 62.718 63.200 -0.014 0.000 0.777 180 S HN 0.756 nan 8.310 nan 0.000 0.518 181 C N -0.902 118.404 119.300 0.010 0.000 3.154 181 C HA 0.741 5.201 4.460 -0.000 0.000 0.312 181 C C -3.247 171.738 174.990 -0.009 0.000 1.349 181 C CA -3.029 56.007 59.018 0.029 0.000 1.518 181 C CB 0.663 28.439 27.740 0.060 0.000 1.934 181 C HN 0.007 nan 8.230 nan 0.000 0.462 182 P HA 0.312 nan 4.420 nan 0.000 0.265 182 P C -0.680 176.430 177.300 -0.317 0.000 1.193 182 P CA 0.230 63.340 63.100 0.016 0.000 0.765 182 P CB 0.463 32.312 31.700 0.248 0.000 0.823 183 V N 3.037 122.745 119.914 -0.343 0.000 2.628 183 V HA 0.746 4.866 4.120 -0.000 0.000 0.306 183 V C 0.626 176.279 176.094 -0.735 0.000 1.045 183 V CA -0.494 61.414 62.300 -0.654 0.000 0.905 183 V CB 2.114 33.628 31.823 -0.514 0.000 0.997 183 V HN 0.685 nan 8.190 nan 0.000 0.436 184 G N 2.402 110.612 108.800 -0.984 0.000 2.557 184 G HA2 0.663 4.623 3.960 -0.000 0.000 0.310 184 G HA3 0.663 4.623 3.960 -0.000 0.000 0.310 184 G C -1.229 173.386 174.900 -0.476 0.000 1.328 184 G CA -0.316 44.358 45.100 -0.710 0.000 0.945 184 G HN 0.363 nan 8.290 nan 0.000 0.494 185 F N 1.572 121.408 119.950 -0.190 0.000 2.404 185 F HA 0.422 4.949 4.527 -0.000 0.000 0.345 185 F C 1.027 176.817 175.800 -0.017 0.000 1.110 185 F CA -0.428 57.518 58.000 -0.089 0.000 1.130 185 F CB 1.812 40.771 39.000 -0.068 0.000 1.129 185 F HN 0.103 nan 8.300 nan 0.000 0.500 186 K N 3.018 123.506 120.400 0.147 0.000 2.098 186 K HA 0.234 4.554 4.320 -0.000 0.000 0.261 186 K C -0.033 176.626 176.600 0.098 0.000 0.987 186 K CA -0.909 55.443 56.287 0.109 0.000 0.916 186 K CB 0.834 33.363 32.500 0.049 0.000 1.039 186 K HN 0.688 nan 8.250 nan 0.000 0.455 187 N N 0.090 118.835 118.700 0.076 0.000 2.467 187 N HA 0.035 4.774 4.740 -0.000 0.000 0.262 187 N C 0.330 175.857 175.510 0.028 0.000 1.234 187 N CA -0.468 52.612 53.050 0.050 0.000 0.952 187 N CB 0.436 38.947 38.487 0.041 0.000 1.158 187 N HN 0.562 nan 8.380 nan 0.000 0.463 188 G N 0.101 108.911 108.800 0.016 0.000 2.760 188 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.236 188 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.236 188 G C 0.884 175.786 174.900 0.002 0.000 1.243 188 G CA -0.010 45.092 45.100 0.004 0.000 0.850 188 G HN 0.658 nan 8.290 nan 0.000 0.595 189 T N 0.665 115.218 114.554 -0.002 0.000 2.684 189 T HA -0.186 4.164 4.350 -0.000 0.000 0.267 189 T C 1.971 176.673 174.700 0.003 0.000 1.036 189 T CA 2.063 64.164 62.100 0.001 0.000 1.148 189 T CB -0.325 68.543 68.868 -0.000 0.000 0.863 189 T HN 0.792 nan 8.240 nan 0.000 0.436 190 D N 0.231 120.631 120.400 -0.001 0.000 2.363 190 D HA 0.241 4.881 4.640 -0.000 0.000 0.226 190 D C 1.406 177.700 176.300 -0.009 0.000 1.020 190 D CA 0.782 54.780 54.000 -0.003 0.000 0.892 190 D CB -0.528 40.270 40.800 -0.002 0.000 0.900 190 D HN 0.511 nan 8.370 nan 0.000 0.531 191 G N -0.995 107.799 108.800 -0.010 0.000 2.201 191 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.212 191 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.212 191 G C 0.439 175.331 174.900 -0.013 0.000 0.994 191 G CA -0.028 45.058 45.100 -0.023 0.000 0.644 191 G HN 0.400 nan 8.290 nan 0.000 0.508 192 T N 1.931 116.482 114.554 -0.004 0.000 2.905 192 T HA 0.264 4.613 4.350 -0.000 0.000 0.299 192 T C 1.684 176.388 174.700 0.006 0.000 1.024 192 T CA 0.563 62.663 62.100 0.001 0.000 1.151 192 T CB 0.767 69.634 68.868 -0.002 0.000 0.987 192 T HN 0.171 nan 8.240 nan 0.000 0.535 193 I N 2.598 123.174 120.570 0.010 0.000 3.526 193 I HA 0.081 4.251 4.170 -0.000 0.000 0.294 193 I C 2.230 178.351 176.117 0.007 0.000 1.229 193 I CA 0.627 61.938 61.300 0.018 0.000 1.408 193 I CB -0.717 37.300 38.000 0.028 0.000 1.127 193 I HN 0.662 nan 8.210 nan 0.000 0.439 194 K N 1.845 122.245 120.400 -0.000 0.000 2.044 194 K HA -0.196 4.124 4.320 -0.000 0.000 0.210 194 K C 2.149 178.731 176.600 -0.030 0.000 1.049 194 K CA 2.500 58.779 56.287 -0.012 0.000 0.927 194 K CB -0.055 32.438 32.500 -0.010 0.000 0.713 194 K HN 0.230 nan 8.250 nan 0.000 0.443 195 V N -1.072 118.825 119.914 -0.029 0.000 2.282 195 V HA -0.244 3.876 4.120 -0.000 0.000 0.249 195 V C 2.299 178.344 176.094 -0.082 0.000 1.057 195 V CA 2.044 64.316 62.300 -0.047 0.000 1.032 195 V CB -1.449 30.358 31.823 -0.027 0.000 0.645 195 V HN 0.379 nan 8.190 nan 0.000 0.447 196 A N 0.322 123.113 122.820 -0.049 0.000 1.969 196 A HA 0.041 4.361 4.320 -0.000 0.000 0.218 196 A C 2.210 179.714 177.584 -0.134 0.000 1.169 196 A CA 1.895 53.894 52.037 -0.063 0.000 0.635 196 A CB -0.612 18.415 19.000 0.046 0.000 0.810 196 A HN 0.602 nan 8.150 nan 0.000 0.445 197 I N -0.241 120.282 120.570 -0.078 0.000 2.286 197 I HA -0.181 3.988 4.170 -0.000 0.000 0.245 197 I C 1.751 177.797 176.117 -0.119 0.000 1.104 197 I CA 1.221 62.479 61.300 -0.071 0.000 1.397 197 I CB -0.388 37.597 38.000 -0.026 0.000 1.072 197 I HN 0.255 nan 8.210 nan 0.000 0.417 198 D N 1.343 121.671 120.400 -0.120 0.000 2.117 198 D HA -0.173 4.467 4.640 -0.000 0.000 0.197 198 D C 2.251 178.420 176.300 -0.218 0.000 0.987 198 D CA 1.593 55.518 54.000 -0.125 0.000 0.829 198 D CB -0.158 40.584 40.800 -0.095 0.000 0.961 198 D HN 0.349 nan 8.370 nan 0.000 0.460 199 A N 1.423 124.020 122.820 -0.371 0.000 1.865 199 A HA -0.181 4.138 4.320 -0.000 0.000 0.217 199 A C 2.410 179.524 177.584 -0.784 0.000 1.191 199 A CA 1.101 52.706 52.037 -0.721 0.000 0.623 199 A CB -0.863 17.387 19.000 -1.249 0.000 0.826 199 A HN 0.199 nan 8.150 nan 0.000 0.444 200 I N 0.026 120.217 120.570 -0.632 0.000 2.248 200 I HA -0.309 3.861 4.170 -0.000 0.000 0.248 200 I C 2.225 178.273 176.117 -0.115 0.000 1.107 200 I CA 1.337 62.473 61.300 -0.274 0.000 1.373 200 I CB -0.632 37.317 38.000 -0.085 0.000 1.055 200 I HN 0.370 nan 8.210 nan 0.000 0.418 201 N N 1.282 119.916 118.700 -0.111 0.000 2.062 201 N HA -0.106 4.634 4.740 -0.000 0.000 0.191 201 N C 2.018 177.525 175.510 -0.004 0.000 1.042 201 N CA 1.716 54.743 53.050 -0.038 0.000 0.845 201 N CB -0.497 37.971 38.487 -0.032 0.000 1.024 201 N HN 0.319 nan 8.380 nan 0.000 0.424 202 A N 1.227 124.034 122.820 -0.022 0.000 1.917 202 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 202 A C 2.283 180.000 177.584 0.221 0.000 1.182 202 A CA 2.319 54.414 52.037 0.096 0.000 0.633 202 A CB -0.957 18.031 19.000 -0.020 0.000 0.819 202 A HN 0.366 nan 8.150 nan 0.000 0.448 203 A N -0.891 121.977 122.820 0.081 0.000 2.121 203 A HA 0.197 4.517 4.320 -0.000 0.000 0.218 203 A C 2.167 179.845 177.584 0.157 0.000 1.154 203 A CA 1.590 53.729 52.037 0.169 0.000 0.679 203 A CB -0.998 18.148 19.000 0.243 0.000 0.795 203 A HN 0.779 nan 8.150 nan 0.000 0.458 204 G N -1.036 107.828 108.800 0.105 0.000 2.650 204 G HA2 0.369 4.329 3.960 -0.000 0.000 0.214 204 G HA3 0.369 4.329 3.960 -0.000 0.000 0.214 204 G C 0.639 175.564 174.900 0.042 0.000 1.136 204 G CA 0.722 45.866 45.100 0.074 0.000 0.789 204 G HN 0.780 nan 8.290 nan 0.000 0.536 205 A N 0.561 123.399 122.820 0.031 0.000 2.282 205 A HA 0.764 5.084 4.320 -0.000 0.000 0.319 205 A C -2.435 174.990 177.584 -0.265 0.000 1.121 205 A CA -1.611 50.349 52.037 -0.128 0.000 0.836 205 A CB 1.353 20.226 19.000 -0.211 0.000 1.146 205 A HN 0.097 nan 8.150 nan 0.000 0.494 206 P HA 0.375 nan 4.420 nan 0.000 0.278 206 P C -0.997 176.040 177.300 -0.439 0.000 1.238 206 P CA 0.337 63.307 63.100 -0.216 0.000 0.794 206 P CB 0.994 32.623 31.700 -0.118 0.000 0.955 207 H N -0.111 118.996 119.070 0.062 0.000 2.959 207 H HA 0.400 4.956 4.556 -0.000 0.000 0.296 207 H C -0.618 174.761 175.328 0.087 0.000 1.421 207 H CA -0.394 55.700 56.048 0.077 0.000 1.206 207 H CB 1.588 31.411 29.762 0.102 0.000 1.891 207 H HN 0.395 nan 8.280 nan 0.000 0.573 208 C N 2.034 121.485 119.300 0.252 0.000 2.455 208 C HA 0.646 5.106 4.460 -0.000 0.000 0.320 208 C C -0.840 174.281 174.990 0.219 0.000 1.226 208 C CA -0.635 58.458 59.018 0.125 0.000 1.569 208 C CB -0.606 27.172 27.740 0.064 0.000 2.200 208 C HN 0.618 nan 8.230 nan 0.000 0.491 209 F N 1.291 121.236 119.950 -0.008 0.000 2.678 209 F HA 0.746 5.273 4.527 -0.000 0.000 0.308 209 F C -1.524 174.251 175.800 -0.043 0.000 1.118 209 F CA -1.343 56.635 58.000 -0.036 0.000 0.959 209 F CB 0.502 39.464 39.000 -0.064 0.000 1.305 209 F HN 0.298 nan 8.300 nan 0.000 0.443 210 L N 2.669 123.967 121.223 0.124 0.000 2.395 210 L HA 0.691 5.031 4.340 -0.000 0.000 0.269 210 L C 0.383 177.305 176.870 0.087 0.000 1.133 210 L CA -0.235 54.615 54.840 0.017 0.000 0.812 210 L CB 1.251 43.323 42.059 0.022 0.000 1.125 210 L HN 1.011 nan 8.230 nan 0.000 0.452 211 S N 1.269 116.960 115.700 -0.014 0.000 3.636 211 S HA 0.614 5.084 4.470 -0.000 0.000 0.304 211 S C -1.514 173.074 174.600 -0.019 0.000 1.165 211 S CA 0.041 58.257 58.200 0.026 0.000 1.244 211 S CB 1.080 64.317 63.200 0.062 0.000 1.621 211 S HN 0.507 nan 8.310 nan 0.000 0.537 212 V N 1.235 121.136 119.914 -0.021 0.000 2.925 212 V HA 0.865 4.985 4.120 -0.000 0.000 0.311 212 V C 0.202 176.269 176.094 -0.046 0.000 1.104 212 V CA -0.040 62.250 62.300 -0.016 0.000 0.954 212 V CB 0.759 32.589 31.823 0.011 0.000 1.022 212 V HN 1.190 nan 8.190 nan 0.000 0.427 213 T N 0.119 114.673 114.554 -0.001 0.000 2.701 213 T HA 0.271 4.621 4.350 -0.000 0.000 0.303 213 T C 0.802 175.415 174.700 -0.145 0.000 1.030 213 T CA 0.289 62.365 62.100 -0.041 0.000 1.010 213 T CB 0.470 69.394 68.868 0.092 0.000 1.007 213 T HN 0.789 nan 8.240 nan 0.000 0.532 214 K N 0.032 120.240 120.400 -0.320 0.000 2.360 214 K HA 0.088 4.408 4.320 -0.000 0.000 0.201 214 K C 1.281 177.612 176.600 -0.448 0.000 1.046 214 K CA 1.072 57.075 56.287 -0.473 0.000 0.945 214 K CB -0.284 31.831 32.500 -0.642 0.000 0.750 214 K HN 0.784 nan 8.250 nan 0.000 0.464 215 W N -0.675 120.593 121.300 -0.054 0.000 3.256 215 W HA 0.211 4.871 4.660 -0.000 0.000 0.269 215 W C 1.083 177.607 176.519 0.007 0.000 1.310 215 W CA 0.185 57.516 57.345 -0.023 0.000 1.673 215 W CB 0.338 29.790 29.460 -0.014 0.000 1.115 215 W HN 0.182 nan 8.180 nan 0.000 0.686 216 G N -0.152 108.736 108.800 0.148 0.000 2.157 216 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.248 216 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.248 216 G C -0.134 174.863 174.900 0.161 0.000 0.979 216 G CA 0.117 45.297 45.100 0.133 0.000 0.650 216 G HN 0.422 nan 8.290 nan 0.000 0.529 217 H N 1.284 120.409 119.070 0.093 0.000 2.481 217 H HA 0.624 5.180 4.556 -0.000 0.000 0.339 217 H C 1.083 176.430 175.328 0.032 0.000 1.131 217 H CA 0.402 56.487 56.048 0.063 0.000 1.301 217 H CB 1.041 30.845 29.762 0.069 0.000 1.476 217 H HN 0.407 nan 8.280 nan 0.000 0.529 218 S N 2.879 118.379 115.700 -0.333 0.000 2.549 218 S HA 0.503 4.973 4.470 -0.000 0.000 0.286 218 S C -0.087 174.504 174.600 -0.015 0.000 1.314 218 S CA -0.158 57.946 58.200 -0.161 0.000 1.062 218 S CB 0.547 63.619 63.200 -0.214 0.000 0.865 218 S HN 0.806 nan 8.310 nan 0.000 0.498 219 A N 2.886 125.695 122.820 -0.017 0.000 2.569 219 A HA 0.770 5.090 4.320 -0.000 0.000 0.290 219 A C -0.821 176.713 177.584 -0.083 0.000 1.136 219 A CA -1.147 50.880 52.037 -0.017 0.000 0.710 219 A CB 0.987 19.976 19.000 -0.019 0.000 1.303 219 A HN 0.854 nan 8.150 nan 0.000 0.413 220 I N 1.012 121.524 120.570 -0.097 0.000 2.339 220 I HA 0.445 4.615 4.170 -0.000 0.000 0.290 220 I C -0.616 175.360 176.117 -0.234 0.000 0.994 220 I CA -0.710 60.502 61.300 -0.146 0.000 1.191 220 I CB 1.594 39.540 38.000 -0.091 0.000 1.343 220 I HN 0.253 nan 8.210 nan 0.000 0.458 221 V N 5.604 125.256 119.914 -0.438 0.000 2.472 221 V HA 0.375 4.495 4.120 -0.000 0.000 0.290 221 V C -0.204 175.661 176.094 -0.382 0.000 1.037 221 V CA -0.652 61.329 62.300 -0.532 0.000 0.908 221 V CB 1.545 32.735 31.823 -1.056 0.000 0.985 221 V HN 0.620 nan 8.190 nan 0.000 0.454 222 N N 2.465 121.041 118.700 -0.206 0.000 2.479 222 N HA 0.458 5.198 4.740 -0.000 0.000 0.261 222 N C 0.113 175.594 175.510 -0.047 0.000 0.979 222 N CA -0.312 52.683 53.050 -0.091 0.000 0.930 222 N CB 1.801 40.250 38.487 -0.064 0.000 1.172 222 N HN 0.903 nan 8.380 nan 0.000 0.499 223 T N -1.769 112.804 114.554 0.031 0.000 2.810 223 T HA 0.345 4.695 4.350 -0.000 0.000 0.277 223 T C 1.113 175.829 174.700 0.026 0.000 0.973 223 T CA -0.460 61.678 62.100 0.063 0.000 0.949 223 T CB 0.805 69.773 68.868 0.166 0.000 1.075 223 T HN 0.307 nan 8.240 nan 0.000 0.537 224 S N -1.668 114.047 115.700 0.025 0.000 2.603 224 S HA 0.555 5.025 4.470 -0.000 0.000 0.232 224 S C 0.995 175.599 174.600 0.006 0.000 1.016 224 S CA 0.026 58.228 58.200 0.003 0.000 0.976 224 S CB -0.677 62.522 63.200 -0.001 0.000 0.921 224 S HN 2.036 nan 8.310 nan 0.000 0.516 225 G N 1.392 110.211 108.800 0.031 0.000 2.719 225 G HA2 0.003 3.963 3.960 -0.000 0.000 0.686 225 G HA3 0.003 3.963 3.960 -0.000 0.000 0.686 225 G C -1.189 173.744 174.900 0.055 0.000 1.201 225 G CA -0.571 44.553 45.100 0.041 0.000 0.768 225 G HN 0.563 nan 8.290 nan 0.000 0.629 226 N N 0.415 119.161 118.700 0.076 0.000 2.504 226 N HA 0.591 5.331 4.740 -0.000 0.000 0.280 226 N C 1.011 176.577 175.510 0.094 0.000 1.052 226 N CA 0.361 53.456 53.050 0.075 0.000 0.887 226 N CB 1.429 39.962 38.487 0.076 0.000 1.323 226 N HN 1.119 nan 8.380 nan 0.000 0.509 227 G N 1.173 110.030 108.800 0.094 0.000 3.042 227 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.212 227 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.212 227 G C -0.086 174.907 174.900 0.155 0.000 1.166 227 G CA -0.071 45.099 45.100 0.116 0.000 0.767 227 G HN 0.526 nan 8.290 nan 0.000 0.546 228 D N 0.648 121.145 120.400 0.161 0.000 3.071 228 D HA 0.273 4.913 4.640 -0.000 0.000 0.259 228 D C -0.016 176.398 176.300 0.191 0.000 1.331 228 D CA -0.222 53.904 54.000 0.208 0.000 0.861 228 D CB 0.037 40.979 40.800 0.237 0.000 1.059 228 D HN 0.044 nan 8.370 nan 0.000 0.486 229 C N 0.579 119.992 119.300 0.187 0.000 2.397 229 C HA 0.776 5.236 4.460 -0.000 0.000 0.343 229 C C 0.170 175.315 174.990 0.258 0.000 1.188 229 C CA -0.711 58.416 59.018 0.182 0.000 1.992 229 C CB 0.536 28.444 27.740 0.280 0.000 2.358 229 C HN 0.613 nan 8.230 nan 0.000 0.518 230 H N -0.666 118.549 119.070 0.242 0.000 2.990 230 H HA 0.713 5.269 4.556 -0.000 0.000 0.336 230 H C -1.142 174.337 175.328 0.251 0.000 1.306 230 H CA -0.943 55.233 56.048 0.215 0.000 1.118 230 H CB 0.610 30.495 29.762 0.204 0.000 1.856 230 H HN 0.673 nan 8.280 nan 0.000 0.538 231 I N 1.069 121.877 120.570 0.397 0.000 2.713 231 I HA 0.443 4.613 4.170 -0.000 0.000 0.300 231 I C -0.847 175.506 176.117 0.393 0.000 1.009 231 I CA -1.041 60.441 61.300 0.303 0.000 1.305 231 I CB 0.554 38.676 38.000 0.204 0.000 1.430 231 I HN 0.581 nan 8.210 nan 0.000 0.546 232 I N 7.224 127.959 120.570 0.275 0.000 2.439 232 I HA 0.268 4.438 4.170 -0.000 0.000 0.285 232 I C -0.926 175.299 176.117 0.179 0.000 1.021 232 I CA -0.550 60.908 61.300 0.264 0.000 1.091 232 I CB 1.707 39.863 38.000 0.260 0.000 1.242 232 I HN 0.385 nan 8.210 nan 0.000 0.439 233 L N 7.123 128.448 121.223 0.169 0.000 2.261 233 L HA 0.355 4.695 4.340 -0.000 0.000 0.289 233 L C 0.612 177.567 176.870 0.142 0.000 1.059 233 L CA -0.409 54.512 54.840 0.134 0.000 0.816 233 L CB 0.373 42.513 42.059 0.137 0.000 1.191 233 L HN 0.667 nan 8.230 nan 0.000 0.431 234 R N 1.454 122.019 120.500 0.108 0.000 2.596 234 R HA 0.479 4.818 4.340 -0.000 0.000 0.369 234 R C 0.357 176.718 176.300 0.103 0.000 1.042 234 R CA -0.174 55.996 56.100 0.118 0.000 1.120 234 R CB 0.172 30.511 30.300 0.064 0.000 1.353 234 R HN 0.580 nan 8.270 nan 0.000 0.564 235 G N -0.965 107.873 108.800 0.065 0.000 2.846 235 G HA2 0.101 4.061 3.960 -0.000 0.000 0.660 235 G HA3 0.101 4.061 3.960 -0.000 0.000 0.660 235 G C 0.044 174.943 174.900 -0.001 0.000 1.464 235 G CA -0.518 44.590 45.100 0.015 0.000 0.891 235 G HN 0.626 nan 8.290 nan 0.000 0.552 236 G N -0.797 107.984 108.800 -0.032 0.000 3.364 236 G HA2 0.568 4.528 3.960 -0.000 0.000 0.191 236 G HA3 0.568 4.528 3.960 -0.000 0.000 0.191 236 G C 1.026 175.921 174.900 -0.009 0.000 1.352 236 G CA 0.523 45.611 45.100 -0.019 0.000 0.758 236 G HN 0.784 nan 8.290 nan 0.000 0.730 237 K N 0.457 120.849 120.400 -0.013 0.000 2.362 237 K HA 0.116 4.436 4.320 -0.000 0.000 0.200 237 K C 0.040 176.636 176.600 -0.006 0.000 1.046 237 K CA 0.924 57.209 56.287 -0.003 0.000 0.952 237 K CB 0.109 32.608 32.500 -0.003 0.000 0.753 237 K HN 0.347 nan 8.250 nan 0.000 0.466 238 E N -0.174 120.010 120.200 -0.027 0.000 2.343 238 E HA 0.245 4.595 4.350 -0.000 0.000 0.278 238 E C -2.779 173.770 176.600 -0.085 0.000 0.910 238 E CA -2.457 53.923 56.400 -0.034 0.000 0.757 238 E CB 2.158 31.842 29.700 -0.027 0.000 1.218 238 E HN -0.221 nan 8.360 nan 0.000 0.435 239 P HA -0.129 nan 4.420 nan 0.000 0.269 239 P C -0.356 176.750 177.300 -0.324 0.000 1.185 239 P CA 0.765 63.808 63.100 -0.095 0.000 0.769 239 P CB 0.401 32.058 31.700 -0.070 0.000 0.809 240 N N -0.028 118.532 118.700 -0.233 0.000 2.227 240 N HA -0.008 4.732 4.740 -0.000 0.000 0.196 240 N C 1.218 176.702 175.510 -0.044 0.000 1.142 240 N CA 0.005 52.856 53.050 -0.331 0.000 0.887 240 N CB 0.007 38.423 38.487 -0.118 0.000 1.022 240 N HN 0.562 nan 8.380 nan 0.000 0.500 241 Y N 1.560 121.891 120.300 0.052 0.000 2.421 241 Y HA 0.089 4.639 4.550 -0.000 0.000 0.292 241 Y C 1.242 177.202 175.900 0.100 0.000 1.136 241 Y CA -0.371 57.774 58.100 0.075 0.000 1.255 241 Y CB -0.875 37.589 38.460 0.006 0.000 0.991 241 Y HN -0.174 nan 8.280 nan 0.000 0.552 242 S N 0.940 116.544 115.700 -0.159 0.000 2.563 242 S HA 0.241 4.711 4.470 -0.000 0.000 0.284 242 S C 1.554 176.163 174.600 0.015 0.000 1.331 242 S CA -0.266 57.894 58.200 -0.066 0.000 1.047 242 S CB 1.307 64.410 63.200 -0.161 0.000 0.859 242 S HN 0.663 nan 8.310 nan 0.000 0.514 243 A N 2.825 125.645 122.820 0.000 0.000 2.024 243 A HA -0.144 4.176 4.320 -0.000 0.000 0.220 243 A C 2.160 179.714 177.584 -0.051 0.000 1.164 243 A CA 1.800 53.836 52.037 -0.001 0.000 0.643 243 A CB -0.802 18.196 19.000 -0.004 0.000 0.806 243 A HN 0.992 nan 8.150 nan 0.000 0.451 244 K N -0.834 119.478 120.400 -0.146 0.000 2.009 244 K HA -0.239 4.081 4.320 -0.000 0.000 0.210 244 K C 1.922 178.386 176.600 -0.227 0.000 1.049 244 K CA 1.748 57.892 56.287 -0.237 0.000 0.929 244 K CB -0.431 31.828 32.500 -0.403 0.000 0.714 244 K HN 0.658 nan 8.250 nan 0.000 0.440 245 H N 0.282 119.331 119.070 -0.035 0.000 2.299 245 H HA -0.086 4.470 4.556 -0.000 0.000 0.302 245 H C 2.453 177.784 175.328 0.005 0.000 1.078 245 H CA 1.536 57.572 56.048 -0.019 0.000 1.323 245 H CB -0.565 29.178 29.762 -0.032 0.000 1.381 245 H HN 0.034 nan 8.280 nan 0.000 0.498 246 V N 1.689 121.684 119.914 0.135 0.000 2.277 246 V HA -0.343 3.777 4.120 -0.000 0.000 0.253 246 V C 2.904 179.035 176.094 0.063 0.000 1.067 246 V CA 1.964 64.322 62.300 0.097 0.000 1.047 246 V CB -1.188 30.685 31.823 0.083 0.000 0.649 246 V HN 0.512 nan 8.190 nan 0.000 0.447 247 A N -0.469 122.371 122.820 0.033 0.000 1.908 247 A HA -0.277 4.043 4.320 -0.000 0.000 0.218 247 A C 2.166 179.763 177.584 0.022 0.000 1.181 247 A CA 2.093 54.140 52.037 0.017 0.000 0.627 247 A CB -0.512 18.484 19.000 -0.007 0.000 0.818 247 A HN 0.680 nan 8.150 nan 0.000 0.445 248 E N -0.473 119.743 120.200 0.027 0.000 2.106 248 E HA -0.098 4.252 4.350 -0.000 0.000 0.192 248 E C 1.979 178.606 176.600 0.046 0.000 0.984 248 E CA 1.157 57.577 56.400 0.033 0.000 0.806 248 E CB -0.280 29.448 29.700 0.046 0.000 0.750 248 E HN 0.406 nan 8.360 nan 0.000 0.458 249 V N 2.130 122.081 119.914 0.063 0.000 2.307 249 V HA -0.271 3.848 4.120 -0.000 0.000 0.245 249 V C 2.112 178.239 176.094 0.054 0.000 1.045 249 V CA 1.806 64.144 62.300 0.064 0.000 1.024 249 V CB -0.457 31.415 31.823 0.083 0.000 0.651 249 V HN 0.223 nan 8.190 nan 0.000 0.449 250 K N -0.012 120.419 120.400 0.051 0.000 2.113 250 K HA -0.284 4.036 4.320 -0.000 0.000 0.208 250 K C 2.135 178.755 176.600 0.034 0.000 1.047 250 K CA 1.946 58.259 56.287 0.043 0.000 0.928 250 K CB -0.235 32.286 32.500 0.036 0.000 0.716 250 K HN 0.581 nan 8.250 nan 0.000 0.446 251 E N 0.562 120.779 120.200 0.029 0.000 2.072 251 E HA -0.122 4.228 4.350 -0.000 0.000 0.190 251 E C 2.230 178.843 176.600 0.022 0.000 0.982 251 E CA 0.999 57.412 56.400 0.022 0.000 0.803 251 E CB -0.124 29.586 29.700 0.017 0.000 0.755 251 E HN 0.391 nan 8.360 nan 0.000 0.453 252 G N 1.390 110.206 108.800 0.026 0.000 2.440 252 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.218 252 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.218 252 G C 1.581 176.495 174.900 0.023 0.000 1.154 252 G CA 0.716 45.830 45.100 0.023 0.000 0.767 252 G HN 0.178 nan 8.290 nan 0.000 0.552 253 L N 0.476 121.718 121.223 0.031 0.000 1.994 253 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 253 L C 2.823 179.708 176.870 0.026 0.000 1.071 253 L CA 1.213 56.073 54.840 0.033 0.000 0.745 253 L CB -0.539 41.548 42.059 0.046 0.000 0.892 253 L HN 0.148 nan 8.230 nan 0.000 0.431 254 N N 0.316 119.031 118.700 0.025 0.000 2.104 254 N HA -0.232 4.508 4.740 -0.000 0.000 0.190 254 N C 1.774 177.294 175.510 0.016 0.000 1.024 254 N CA 1.296 54.359 53.050 0.021 0.000 0.853 254 N CB -0.267 38.231 38.487 0.019 0.000 1.008 254 N HN 0.306 nan 8.380 nan 0.000 0.424 255 K N 0.859 121.268 120.400 0.015 0.000 2.103 255 K HA -0.034 4.285 4.320 -0.000 0.000 0.207 255 K C 1.504 178.110 176.600 0.009 0.000 1.048 255 K CA 1.325 57.619 56.287 0.011 0.000 0.930 255 K CB -0.028 32.478 32.500 0.010 0.000 0.716 255 K HN 0.135 nan 8.250 nan 0.000 0.444 256 A N -0.170 122.657 122.820 0.010 0.000 2.251 256 A HA 0.231 4.551 4.320 -0.000 0.000 0.209 256 A C 1.071 178.661 177.584 0.009 0.000 1.187 256 A CA 0.646 52.687 52.037 0.007 0.000 0.823 256 A CB -0.181 18.821 19.000 0.003 0.000 0.846 256 A HN 0.507 nan 8.150 nan 0.000 0.486 257 G N -0.998 107.810 108.800 0.013 0.000 2.171 257 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.238 257 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.238 257 G C -0.196 174.717 174.900 0.021 0.000 1.039 257 G CA 0.410 45.519 45.100 0.016 0.000 0.759 257 G HN 0.494 nan 8.290 nan 0.000 0.501 258 L N -0.724 120.515 121.223 0.026 0.000 2.341 258 L HA 0.594 4.934 4.340 -0.000 0.000 0.267 258 L C -2.175 174.719 176.870 0.040 0.000 1.009 258 L CA -2.747 52.114 54.840 0.036 0.000 0.819 258 L CB 2.077 44.160 42.059 0.040 0.000 1.323 258 L HN -0.174 nan 8.230 nan 0.000 0.425 259 P HA 0.016 nan 4.420 nan 0.000 0.266 259 P C -0.830 176.500 177.300 0.050 0.000 1.195 259 P CA -0.137 62.989 63.100 0.045 0.000 0.768 259 P CB 0.602 32.331 31.700 0.048 0.000 0.838 260 A N 4.075 126.919 122.820 0.041 0.000 2.922 260 A HA 0.280 4.600 4.320 -0.000 0.000 0.298 260 A C 0.032 177.643 177.584 0.045 0.000 1.588 260 A CA -0.056 52.008 52.037 0.044 0.000 1.288 260 A CB -0.792 18.229 19.000 0.035 0.000 1.130 260 A HN 0.551 nan 8.150 nan 0.000 0.557 261 Q N 0.699 120.534 119.800 0.059 0.000 2.359 261 Q HA 0.761 5.101 4.340 -0.000 0.000 0.274 261 Q C -0.706 175.337 176.000 0.073 0.000 1.074 261 Q CA -0.999 54.833 55.803 0.047 0.000 0.810 261 Q CB 2.184 30.941 28.738 0.032 0.000 1.342 261 Q HN 0.669 nan 8.270 nan 0.000 0.427 265 D N 6.044 126.579 120.400 0.225 0.000 2.411 265 D HA 0.285 4.925 4.640 -0.000 0.000 0.225 265 D C 0.711 177.221 176.300 0.350 0.000 1.156 265 D CA -0.110 54.009 54.000 0.199 0.000 0.874 265 D CB 0.594 41.502 40.800 0.180 0.000 1.034 265 D HN 0.218 nan 8.370 nan 0.000 0.502 266 F N 1.375 121.325 119.950 -0.000 0.000 2.333 266 F HA -0.041 4.486 4.527 -0.000 0.000 0.300 266 F C 1.863 177.645 175.800 -0.030 0.000 1.083 266 F CA 0.139 58.102 58.000 -0.062 0.000 1.395 266 F CB -0.934 38.006 39.000 -0.100 0.000 1.056 266 F HN 0.228 nan 8.300 nan 0.000 0.529 267 S N -2.187 113.634 115.700 0.201 0.000 2.566 267 S HA 0.405 4.875 4.470 -0.000 0.000 0.277 267 S C 0.077 174.746 174.600 0.115 0.000 1.150 267 S CA 0.025 58.258 58.200 0.056 0.000 1.032 267 S CB 0.240 63.359 63.200 -0.135 0.000 1.157 267 S HN 0.461 nan 8.310 nan 0.000 0.507 268 H N -0.482 118.623 119.070 0.058 0.000 1.452 268 H HA -0.281 4.275 4.556 -0.000 0.000 0.090 268 H C 1.493 176.857 175.328 0.060 0.000 0.968 268 H CA 1.372 57.452 56.048 0.053 0.000 1.901 268 H CB -1.643 28.146 29.762 0.045 0.000 2.257 268 H HN 0.667 nan 8.280 nan 0.000 0.961 269 A N 0.105 123.060 122.820 0.225 0.000 2.019 269 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 269 A C 1.972 179.634 177.584 0.130 0.000 1.164 269 A CA 2.009 54.126 52.037 0.132 0.000 0.644 269 A CB -0.389 18.668 19.000 0.096 0.000 0.805 269 A HN 0.585 nan 8.150 nan 0.000 0.449 270 N N -0.623 118.180 118.700 0.172 0.000 2.457 270 N HA -0.041 4.699 4.740 -0.000 0.000 0.180 270 N C 1.531 177.150 175.510 0.182 0.000 1.050 270 N CA 1.225 54.415 53.050 0.232 0.000 0.906 270 N CB 0.059 38.722 38.487 0.293 0.000 0.968 270 N HN 0.441 nan 8.380 nan 0.000 0.445 271 S N -0.508 115.256 115.700 0.108 0.000 2.524 271 S HA 0.111 4.581 4.470 -0.000 0.000 0.215 271 S C 0.360 174.983 174.600 0.038 0.000 0.986 271 S CA -0.109 58.118 58.200 0.044 0.000 0.911 271 S CB -0.041 63.173 63.200 0.024 0.000 0.805 271 S HN 0.159 nan 8.310 nan 0.000 0.501 272 S N 1.510 117.246 115.700 0.061 0.000 3.635 272 S HA -0.158 4.312 4.470 -0.000 0.000 0.328 272 S C 0.245 174.862 174.600 0.030 0.000 1.135 272 S CA 1.028 59.255 58.200 0.044 0.000 0.942 272 S CB -1.803 61.416 63.200 0.033 0.000 0.930 272 S HN 0.819 nan 8.310 nan 0.000 0.512 273 K N -1.369 119.050 120.400 0.032 0.000 3.160 273 K HA -0.211 4.109 4.320 -0.000 0.000 0.280 273 K C -0.545 176.070 176.600 0.026 0.000 1.154 273 K CA 1.017 57.319 56.287 0.025 0.000 0.822 273 K CB -0.989 31.532 32.500 0.035 0.000 1.239 273 K HN 0.525 nan 8.250 nan 0.000 0.489 274 Q N 0.315 120.117 119.800 0.002 0.000 2.571 274 Q HA 0.117 4.457 4.340 -0.000 0.000 0.243 274 Q C 0.790 176.740 176.000 -0.083 0.000 1.055 274 Q CA -0.275 55.496 55.803 -0.054 0.000 0.815 274 Q CB 0.361 29.042 28.738 -0.096 0.000 1.151 274 Q HN 0.360 nan 8.270 nan 0.000 0.519 275 F N 1.554 121.480 119.950 -0.039 0.000 2.214 275 F HA -0.273 4.254 4.527 -0.000 0.000 0.302 275 F C 1.271 177.053 175.800 -0.031 0.000 1.063 275 F CA 1.335 59.310 58.000 -0.041 0.000 1.319 275 F CB -0.154 38.822 39.000 -0.039 0.000 1.046 275 F HN 0.128 nan 8.300 nan 0.000 0.505 276 K N 1.348 121.282 120.400 -0.776 0.000 2.057 276 K HA -0.095 4.225 4.320 -0.000 0.000 0.206 276 K C 1.834 178.297 176.600 -0.228 0.000 1.050 276 K CA 1.448 57.411 56.287 -0.539 0.000 0.935 276 K CB -0.510 31.635 32.500 -0.592 0.000 0.715 276 K HN 0.435 nan 8.250 nan 0.000 0.439 277 K N 1.251 121.536 120.400 -0.192 0.000 2.519 277 K HA -0.086 4.234 4.320 -0.000 0.000 0.196 277 K C 1.056 177.579 176.600 -0.128 0.000 1.041 277 K CA 0.504 56.712 56.287 -0.132 0.000 0.954 277 K CB 0.042 32.486 32.500 -0.093 0.000 0.774 277 K HN 0.313 nan 8.250 nan 0.000 0.480 281 V N 1.739 121.296 119.914 -0.595 0.000 2.380 281 V HA -0.279 3.841 4.120 -0.000 0.000 0.251 281 V C 2.675 178.109 176.094 -1.100 0.000 1.063 281 V CA 2.172 63.790 62.300 -1.136 0.000 1.055 281 V CB -0.608 30.465 31.823 -1.250 0.000 0.657 281 V HN 0.475 nan 8.190 nan 0.000 0.455 282 C N 0.274 119.021 119.300 -0.922 0.000 2.413 282 C HA -0.129 4.331 4.460 -0.000 0.000 0.277 282 C C 3.045 177.846 174.990 -0.314 0.000 1.265 282 C CA 0.878 59.529 59.018 -0.612 0.000 1.752 282 C CB -1.256 26.411 27.740 -0.121 0.000 1.998 282 C HN 0.598 nan 8.230 nan 0.000 0.489 283 A N -0.094 122.569 122.820 -0.262 0.000 1.855 283 A HA -0.192 4.128 4.320 -0.000 0.000 0.215 283 A C 2.148 179.657 177.584 -0.125 0.000 1.191 283 A CA 2.071 54.019 52.037 -0.148 0.000 0.613 283 A CB -1.006 17.925 19.000 -0.116 0.000 0.829 283 A HN 0.694 nan 8.150 nan 0.000 0.442 284 D N -0.084 120.226 120.400 -0.149 0.000 2.117 284 D HA -0.122 4.518 4.640 -0.000 0.000 0.197 284 D C 1.978 178.260 176.300 -0.030 0.000 0.987 284 D CA 1.794 55.774 54.000 -0.034 0.000 0.829 284 D CB -0.091 40.786 40.800 0.128 0.000 0.961 284 D HN 0.184 nan 8.370 nan 0.000 0.460 285 V N 0.466 120.302 119.914 -0.130 0.000 2.379 285 V HA -0.226 3.894 4.120 -0.000 0.000 0.245 285 V C 2.985 179.082 176.094 0.005 0.000 1.044 285 V CA 1.348 63.621 62.300 -0.044 0.000 1.036 285 V CB -0.606 31.163 31.823 -0.091 0.000 0.664 285 V HN 0.352 nan 8.190 nan 0.000 0.453 286 C N -0.252 119.037 119.300 -0.019 0.000 2.411 286 C HA -0.219 4.241 4.460 -0.000 0.000 0.279 286 C C 2.807 177.799 174.990 0.003 0.000 1.288 286 C CA 1.614 60.638 59.018 0.010 0.000 1.764 286 C CB -1.066 26.671 27.740 -0.004 0.000 1.974 286 C HN 0.691 nan 8.230 nan 0.000 0.498 287 Q N 0.624 120.419 119.800 -0.007 0.000 1.993 287 Q HA -0.243 4.097 4.340 -0.000 0.000 0.202 287 Q C 2.326 178.332 176.000 0.010 0.000 0.984 287 Q CA 1.772 57.575 55.803 -0.001 0.000 0.837 287 Q CB -0.272 28.464 28.738 -0.004 0.000 0.902 287 Q HN 0.701 nan 8.270 nan 0.000 0.423 288 Q N 0.171 119.983 119.800 0.020 0.000 2.077 288 Q HA -0.201 4.139 4.340 -0.000 0.000 0.206 288 Q C 2.270 178.285 176.000 0.024 0.000 0.989 288 Q CA 1.748 57.567 55.803 0.026 0.000 0.853 288 Q CB -0.299 28.465 28.738 0.043 0.000 0.907 288 Q HN 0.500 nan 8.270 nan 0.000 0.418 289 I N 0.996 121.583 120.570 0.028 0.000 2.113 289 I HA -0.282 3.888 4.170 -0.000 0.000 0.238 289 I C 2.517 178.642 176.117 0.014 0.000 1.070 289 I CA 1.112 62.427 61.300 0.024 0.000 1.332 289 I CB -0.534 37.484 38.000 0.030 0.000 1.044 289 I HN 0.169 nan 8.210 nan 0.000 0.402 290 A N 0.694 123.520 122.820 0.010 0.000 2.024 290 A HA -0.129 4.191 4.320 -0.000 0.000 0.220 290 A C 2.130 179.717 177.584 0.004 0.000 1.164 290 A CA 1.762 53.802 52.037 0.004 0.000 0.643 290 A CB -1.227 17.774 19.000 0.001 0.000 0.806 290 A HN 0.525 nan 8.150 nan 0.000 0.451 291 G N -1.940 106.863 108.800 0.006 0.000 3.327 291 G HA2 0.394 4.354 3.960 -0.000 0.000 0.240 291 G HA3 0.394 4.354 3.960 -0.000 0.000 0.240 291 G C 1.061 175.964 174.900 0.005 0.000 1.222 291 G CA 0.406 45.508 45.100 0.004 0.000 0.871 291 G HN 1.578 nan 8.290 nan 0.000 0.525 292 G N -0.124 108.680 108.800 0.006 0.000 2.157 292 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.248 292 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.248 292 G C 0.227 175.132 174.900 0.009 0.000 0.979 292 G CA 0.255 45.359 45.100 0.006 0.000 0.650 292 G HN 0.674 nan 8.290 nan 0.000 0.529 293 E N 0.936 121.144 120.200 0.013 0.000 2.220 293 E HA 0.462 4.812 4.350 -0.000 0.000 0.272 293 E C 1.332 177.942 176.600 0.016 0.000 1.099 293 E CA 0.107 56.518 56.400 0.018 0.000 0.907 293 E CB 0.292 30.008 29.700 0.026 0.000 1.022 293 E HN 0.417 nan 8.360 nan 0.000 0.428 294 K N 3.306 123.714 120.400 0.013 0.000 2.361 294 K HA 0.160 4.480 4.320 -0.000 0.000 0.194 294 K C 1.324 177.930 176.600 0.011 0.000 1.032 294 K CA 0.587 56.880 56.287 0.009 0.000 1.048 294 K CB 0.497 33.001 32.500 0.006 0.000 0.842 294 K HN 0.486 nan 8.250 nan 0.000 0.526 295 A N 1.351 124.182 122.820 0.019 0.000 2.119 295 A HA 0.017 4.337 4.320 -0.000 0.000 0.217 295 A C 1.053 178.650 177.584 0.022 0.000 1.153 295 A CA 0.463 52.514 52.037 0.023 0.000 0.692 295 A CB -0.306 18.713 19.000 0.033 0.000 0.799 295 A HN 0.145 nan 8.150 nan 0.000 0.458 296 I N 1.875 122.459 120.570 0.024 0.000 2.329 296 I HA 0.059 4.229 4.170 -0.000 0.000 0.295 296 I C 1.249 177.361 176.117 -0.009 0.000 1.109 296 I CA -0.056 61.259 61.300 0.024 0.000 1.297 296 I CB 0.726 38.755 38.000 0.049 0.000 1.433 296 I HN 0.466 nan 8.210 nan 0.000 0.509 297 I N 2.413 122.956 120.570 -0.045 0.000 3.427 297 I HA 0.456 4.626 4.170 -0.000 0.000 0.288 297 I C 0.805 176.854 176.117 -0.113 0.000 1.249 297 I CA 0.082 61.333 61.300 -0.081 0.000 1.421 297 I CB 0.167 38.094 38.000 -0.121 0.000 1.086 297 I HN 0.515 nan 8.210 nan 0.000 0.448 298 G N 0.912 109.643 108.800 -0.115 0.000 2.576 298 G HA2 0.537 4.497 3.960 -0.000 0.000 0.290 298 G HA3 0.537 4.497 3.960 -0.000 0.000 0.290 298 G C -1.242 173.579 174.900 -0.133 0.000 1.442 298 G CA 0.043 45.052 45.100 -0.151 0.000 0.792 298 G HN 0.276 nan 8.290 nan 0.000 0.491 302 E N 2.715 122.856 120.200 -0.098 0.000 2.089 302 E HA 0.613 4.963 4.350 -0.000 0.000 0.284 302 E C -0.271 176.289 176.600 -0.066 0.000 1.023 302 E CA -0.122 56.205 56.400 -0.121 0.000 0.819 302 E CB 1.669 31.279 29.700 -0.150 0.000 1.076 302 E HN 0.783 nan 8.360 nan 0.000 0.396 303 S N 3.222 118.883 115.700 -0.064 0.000 2.546 303 S HA 0.471 4.941 4.470 -0.000 0.000 0.274 303 S C -1.055 173.574 174.600 0.049 0.000 1.121 303 S CA -0.866 57.360 58.200 0.044 0.000 0.887 303 S CB 2.221 65.492 63.200 0.118 0.000 1.094 303 S HN 0.512 nan 8.310 nan 0.000 0.474 304 H N 0.964 120.094 119.070 0.101 0.000 3.043 304 H HA 0.563 5.119 4.556 -0.000 0.000 0.302 304 H C 0.778 176.321 175.328 0.359 0.000 1.506 304 H CA -0.686 55.429 56.048 0.112 0.000 1.282 304 H CB 1.291 31.013 29.762 -0.067 0.000 1.914 304 H HN 0.626 nan 8.280 nan 0.000 0.625 305 L N 0.071 121.694 121.223 0.667 0.000 2.027 305 L HA 0.013 4.353 4.340 -0.000 0.000 0.206 305 L C 0.462 177.459 176.870 0.211 0.000 1.074 305 L CA 0.944 56.005 54.840 0.369 0.000 0.745 305 L CB 0.004 42.153 42.059 0.149 0.000 0.898 305 L HN 0.045 nan 8.230 nan 0.000 0.433 306 V N 0.501 120.445 119.914 0.050 0.000 2.459 306 V HA 0.140 4.260 4.120 -0.000 0.000 0.295 306 V C 0.123 176.170 176.094 -0.078 0.000 1.029 306 V CA -0.989 61.299 62.300 -0.021 0.000 0.874 306 V CB 1.506 33.273 31.823 -0.093 0.000 0.985 306 V HN 0.293 nan 8.190 nan 0.000 0.438 307 E N 3.892 124.037 120.200 -0.093 0.000 2.435 307 E HA 0.556 4.906 4.350 -0.000 0.000 0.254 307 E C 0.631 176.937 176.600 -0.490 0.000 1.289 307 E CA 0.154 56.377 56.400 -0.295 0.000 0.983 307 E CB 0.395 29.968 29.700 -0.211 0.000 1.010 307 E HN 1.206 nan 8.360 nan 0.000 0.509 308 G N 0.610 108.763 108.800 -1.078 0.000 2.698 308 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.233 308 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.233 308 G C -0.829 173.822 174.900 -0.415 0.000 1.352 308 G CA -0.097 44.526 45.100 -0.796 0.000 0.879 308 G HN 1.192 nan 8.290 nan 0.000 0.567 309 N N -0.536 118.027 118.700 -0.229 0.000 2.494 309 N HA 0.578 5.317 4.740 -0.000 0.000 0.270 309 N C -0.561 174.877 175.510 -0.121 0.000 1.285 309 N CA -0.145 52.808 53.050 -0.163 0.000 0.812 309 N CB 1.853 40.272 38.487 -0.113 0.000 1.557 309 N HN 1.263 nan 8.380 nan 0.000 0.487 310 Q N -0.603 119.116 119.800 -0.136 0.000 2.458 310 Q HA 0.577 4.917 4.340 -0.000 0.000 0.282 310 Q C -1.243 174.688 176.000 -0.116 0.000 1.106 310 Q CA -0.959 54.774 55.803 -0.116 0.000 0.814 310 Q CB 1.766 30.426 28.738 -0.130 0.000 1.425 310 Q HN 0.511 nan 8.270 nan 0.000 0.437 311 S N 0.481 116.128 115.700 -0.088 0.000 2.508 311 S HA 0.265 4.735 4.470 -0.000 0.000 0.284 311 S C 0.166 174.707 174.600 -0.098 0.000 1.192 311 S CA -0.663 57.492 58.200 -0.075 0.000 1.070 311 S CB 1.019 64.195 63.200 -0.040 0.000 1.004 311 S HN 0.658 nan 8.310 nan 0.000 0.493 312 L N 4.649 125.808 121.223 -0.107 0.000 2.071 312 L HA 0.305 4.645 4.340 -0.000 0.000 0.201 312 L C 2.004 178.832 176.870 -0.069 0.000 1.076 312 L CA 1.692 56.452 54.840 -0.134 0.000 0.755 312 L CB -0.625 41.325 42.059 -0.181 0.000 0.915 312 L HN 0.820 nan 8.230 nan 0.000 0.445 313 E N -0.608 119.576 120.200 -0.026 0.000 2.533 313 E HA -0.114 4.236 4.350 -0.000 0.000 0.203 313 E C 1.704 178.298 176.600 -0.011 0.000 1.101 313 E CA 0.700 57.098 56.400 -0.004 0.000 0.894 313 E CB -0.236 29.477 29.700 0.023 0.000 0.843 313 E HN 0.618 nan 8.360 nan 0.000 0.552 314 S N -0.893 114.792 115.700 -0.025 0.000 2.562 314 S HA 0.104 4.574 4.470 -0.000 0.000 0.221 314 S C 1.781 176.367 174.600 -0.022 0.000 0.975 314 S CA 0.369 58.556 58.200 -0.021 0.000 0.918 314 S CB 0.189 63.372 63.200 -0.028 0.000 0.772 314 S HN 0.388 nan 8.310 nan 0.000 0.531 315 G N 0.816 109.600 108.800 -0.027 0.000 2.480 315 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.246 315 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.246 315 G C 0.090 174.972 174.900 -0.029 0.000 1.073 315 G CA 0.596 45.681 45.100 -0.025 0.000 0.643 315 G HN 0.615 nan 8.290 nan 0.000 0.525 316 E N 2.767 122.950 120.200 -0.029 0.000 2.459 316 E HA 0.364 4.714 4.350 -0.000 0.000 0.264 316 E C -1.023 175.557 176.600 -0.035 0.000 1.055 316 E CA -0.795 55.588 56.400 -0.029 0.000 0.957 316 E CB 0.360 30.044 29.700 -0.028 0.000 0.952 316 E HN 0.456 nan 8.360 nan 0.000 0.448 317 P HA 0.004 nan 4.420 nan 0.000 0.271 317 P C -0.571 176.711 177.300 -0.030 0.000 1.244 317 P CA 0.093 63.178 63.100 -0.025 0.000 0.793 317 P CB 0.537 32.227 31.700 -0.015 0.000 0.984 318 L N 0.192 121.403 121.223 -0.020 0.000 2.322 318 L HA 0.541 4.881 4.340 -0.000 0.000 0.279 318 L C 0.724 177.604 176.870 0.016 0.000 1.036 318 L CA -1.135 53.694 54.840 -0.018 0.000 0.807 318 L CB 1.378 43.435 42.059 -0.004 0.000 1.226 318 L HN 0.397 nan 8.230 nan 0.000 0.433 319 A N 2.288 125.109 122.820 0.001 0.000 2.328 319 A HA 0.268 4.588 4.320 -0.000 0.000 0.284 319 A C -0.815 176.803 177.584 0.057 0.000 1.160 319 A CA -0.253 51.797 52.037 0.022 0.000 0.818 319 A CB 0.138 19.128 19.000 -0.018 0.000 1.087 319 A HN 0.575 nan 8.150 nan 0.000 0.504 320 Y N 2.198 122.473 120.300 -0.042 0.000 2.610 320 Y HA 0.322 4.872 4.550 -0.000 0.000 0.332 320 Y C 1.362 177.208 175.900 -0.089 0.000 1.201 320 Y CA 1.078 59.148 58.100 -0.050 0.000 1.465 320 Y CB 0.376 38.813 38.460 -0.039 0.000 1.283 320 Y HN 1.503 nan 8.280 nan 0.000 0.563 321 G N 4.481 112.807 108.800 -0.791 0.000 2.273 321 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.280 321 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.280 321 G C -0.145 174.238 174.900 -0.862 0.000 1.047 321 G CA 0.544 45.141 45.100 -0.837 0.000 0.869 321 G HN 0.765 nan 8.290 nan 0.000 0.502 322 K N 0.033 120.040 120.400 -0.656 0.000 2.471 322 K HA 0.577 4.897 4.320 -0.000 0.000 0.252 322 K C 0.509 176.890 176.600 -0.364 0.000 0.938 322 K CA -0.299 55.700 56.287 -0.479 0.000 0.796 322 K CB 1.389 33.740 32.500 -0.247 0.000 1.161 322 K HN 0.194 nan 8.250 nan 0.000 0.425 323 S N 3.191 118.737 115.700 -0.256 0.000 2.558 323 S HA 0.038 4.508 4.470 -0.000 0.000 0.287 323 S C 1.026 175.489 174.600 -0.228 0.000 1.321 323 S CA -0.257 57.879 58.200 -0.107 0.000 1.048 323 S CB 0.097 63.277 63.200 -0.033 0.000 0.844 323 S HN 0.602 nan 8.310 nan 0.000 0.512 324 I N 1.310 121.706 120.570 -0.289 0.000 4.009 324 I HA 0.289 4.459 4.170 -0.000 0.000 0.331 324 I C 0.574 176.631 176.117 -0.100 0.000 1.462 324 I CA -0.406 60.715 61.300 -0.299 0.000 1.117 324 I CB -0.170 37.489 38.000 -0.568 0.000 1.091 324 I HN 0.626 nan 8.210 nan 0.000 0.410 325 T N -2.545 111.991 114.554 -0.030 0.000 1.559 325 T HA 0.322 4.672 4.350 -0.000 0.000 0.177 325 T C -0.053 174.649 174.700 0.003 0.000 0.688 325 T CA -0.322 61.802 62.100 0.040 0.000 1.094 325 T CB -0.183 68.749 68.868 0.107 0.000 3.358 325 T HN -0.016 nan 8.240 nan 0.000 0.413 326 D N 2.052 122.453 120.400 0.003 0.000 2.372 326 D HA 0.536 5.176 4.640 -0.000 0.000 0.243 326 D C 0.094 176.356 176.300 -0.064 0.000 1.121 326 D CA -0.025 53.956 54.000 -0.032 0.000 0.898 326 D CB 0.854 41.606 40.800 -0.080 0.000 1.202 326 D HN 0.799 nan 8.370 nan 0.000 0.428 327 A N 1.611 124.401 122.820 -0.049 0.000 2.477 327 A HA 0.330 4.650 4.320 -0.000 0.000 0.246 327 A C -0.038 177.462 177.584 -0.139 0.000 1.078 327 A CA -0.261 51.703 52.037 -0.121 0.000 0.770 327 A CB 0.062 19.085 19.000 0.038 0.000 1.011 327 A HN 0.637 nan 8.150 nan 0.000 0.494 328 C N 2.351 121.477 119.300 -0.290 0.000 2.529 328 C HA 0.641 5.101 4.460 -0.000 0.000 0.329 328 C C 0.646 175.485 174.990 -0.251 0.000 1.194 328 C CA -0.762 58.157 59.018 -0.164 0.000 1.779 328 C CB 0.643 28.336 27.740 -0.077 0.000 2.322 328 C HN 0.865 nan 8.230 nan 0.000 0.500 329 I N 1.184 121.777 120.570 0.038 0.000 2.882 329 I HA 0.578 4.748 4.170 -0.000 0.000 0.286 329 I C 0.747 176.899 176.117 0.058 0.000 1.139 329 I CA 0.257 61.651 61.300 0.156 0.000 1.379 329 I CB 0.065 38.175 38.000 0.184 0.000 1.410 329 I HN 0.739 nan 8.210 nan 0.000 0.594 330 G N 2.900 111.749 108.800 0.082 0.000 2.611 330 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.273 330 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.273 330 G C 0.170 175.165 174.900 0.158 0.000 1.305 330 G CA -0.589 44.579 45.100 0.114 0.000 1.010 330 G HN 1.058 nan 8.290 nan 0.000 0.509 331 W N -0.300 121.038 121.300 0.063 0.000 2.467 331 W HA -0.036 4.624 4.660 -0.000 0.000 0.275 331 W C 1.730 178.260 176.519 0.019 0.000 1.239 331 W CA 1.114 58.483 57.345 0.040 0.000 1.266 331 W CB 0.283 29.752 29.460 0.015 0.000 1.112 331 W HN 0.550 nan 8.180 nan 0.000 0.576 332 E N 0.746 120.925 120.200 -0.036 0.000 2.028 332 E HA -0.198 4.151 4.350 -0.000 0.000 0.191 332 E C 1.624 178.118 176.600 -0.178 0.000 0.988 332 E CA 1.556 57.896 56.400 -0.099 0.000 0.799 332 E CB -0.840 28.870 29.700 0.018 0.000 0.755 332 E HN 0.349 nan 8.360 nan 0.000 0.447 333 D N 0.470 120.810 120.400 -0.100 0.000 2.149 333 D HA -0.109 4.531 4.640 -0.000 0.000 0.198 333 D C 1.875 178.073 176.300 -0.170 0.000 0.990 333 D CA 1.287 55.236 54.000 -0.086 0.000 0.839 333 D CB -0.305 40.495 40.800 0.001 0.000 0.948 333 D HN 0.145 nan 8.370 nan 0.000 0.460 334 T N 1.270 115.661 114.554 -0.273 0.000 2.580 334 T HA -0.202 4.148 4.350 -0.000 0.000 0.265 334 T C 1.590 175.996 174.700 -0.489 0.000 1.063 334 T CA 1.596 63.462 62.100 -0.391 0.000 1.170 334 T CB -0.476 68.043 68.868 -0.580 0.000 0.863 334 T HN 0.195 nan 8.240 nan 0.000 0.418 335 D N 1.100 121.052 120.400 -0.746 0.000 2.158 335 D HA -0.158 4.482 4.640 -0.000 0.000 0.197 335 D C 2.228 178.367 176.300 -0.268 0.000 0.995 335 D CA 1.522 55.205 54.000 -0.528 0.000 0.846 335 D CB -0.152 40.354 40.800 -0.490 0.000 0.941 335 D HN 0.395 nan 8.370 nan 0.000 0.456 336 A N 1.198 123.886 122.820 -0.220 0.000 1.855 336 A HA -0.104 4.216 4.320 -0.000 0.000 0.215 336 A C 2.546 180.069 177.584 -0.101 0.000 1.191 336 A CA 1.307 53.268 52.037 -0.126 0.000 0.613 336 A CB -1.039 17.904 19.000 -0.096 0.000 0.829 336 A HN 0.399 nan 8.150 nan 0.000 0.442 337 L N -0.403 120.759 121.223 -0.102 0.000 2.042 337 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 337 L C 2.375 179.212 176.870 -0.055 0.000 1.076 337 L CA 1.458 56.267 54.840 -0.051 0.000 0.749 337 L CB -0.240 41.806 42.059 -0.021 0.000 0.893 337 L HN 0.431 nan 8.230 nan 0.000 0.432 338 L N -0.476 120.682 121.223 -0.110 0.000 2.017 338 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 338 L C 2.874 179.701 176.870 -0.072 0.000 1.073 338 L CA 1.503 56.282 54.840 -0.103 0.000 0.745 338 L CB -0.523 41.449 42.059 -0.144 0.000 0.894 338 L HN 0.269 nan 8.230 nan 0.000 0.432 339 R N -0.445 120.010 120.500 -0.076 0.000 2.096 339 R HA -0.186 4.154 4.340 -0.000 0.000 0.235 339 R C 2.309 178.587 176.300 -0.036 0.000 1.127 339 R CA 1.303 57.372 56.100 -0.053 0.000 0.968 339 R CB -0.329 29.938 30.300 -0.054 0.000 0.861 339 R HN 0.496 nan 8.270 nan 0.000 0.440 340 Q N 0.666 120.446 119.800 -0.033 0.000 2.002 340 Q HA -0.180 4.160 4.340 -0.000 0.000 0.204 340 Q C 2.308 178.304 176.000 -0.007 0.000 0.988 340 Q CA 1.553 57.345 55.803 -0.018 0.000 0.843 340 Q CB -0.274 28.456 28.738 -0.013 0.000 0.908 340 Q HN 0.337 nan 8.270 nan 0.000 0.420 341 L N 0.289 121.513 121.223 0.002 0.000 2.043 341 L HA -0.272 4.068 4.340 -0.000 0.000 0.212 341 L C 2.563 179.428 176.870 -0.008 0.000 1.075 341 L CA 1.091 55.937 54.840 0.010 0.000 0.752 341 L CB -0.742 41.320 42.059 0.005 0.000 0.891 341 L HN 0.266 nan 8.230 nan 0.000 0.432 342 A N 0.412 123.220 122.820 -0.021 0.000 1.892 342 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 342 A C 2.085 179.660 177.584 -0.015 0.000 1.188 342 A CA 2.198 54.222 52.037 -0.022 0.000 0.631 342 A CB -0.634 18.350 19.000 -0.026 0.000 0.822 342 A HN 0.495 nan 8.150 nan 0.000 0.447 343 N N 0.372 119.063 118.700 -0.014 0.000 2.142 343 N HA -0.093 4.647 4.740 -0.000 0.000 0.186 343 N C 1.920 177.425 175.510 -0.007 0.000 1.023 343 N CA 1.526 54.569 53.050 -0.011 0.000 0.852 343 N CB -0.673 37.806 38.487 -0.012 0.000 0.998 343 N HN 0.479 nan 8.380 nan 0.000 0.424 344 A N 0.986 123.803 122.820 -0.004 0.000 1.940 344 A HA -0.095 4.225 4.320 -0.000 0.000 0.219 344 A C 2.502 180.087 177.584 0.001 0.000 1.176 344 A CA 1.303 53.341 52.037 0.002 0.000 0.631 344 A CB -0.754 18.253 19.000 0.011 0.000 0.814 344 A HN 0.124 nan 8.150 nan 0.000 0.446 345 V N -0.211 119.702 119.914 -0.002 0.000 2.515 345 V HA -0.219 3.901 4.120 -0.000 0.000 0.250 345 V C 2.415 178.506 176.094 -0.006 0.000 1.058 345 V CA 2.181 64.478 62.300 -0.005 0.000 1.064 345 V CB -0.541 31.276 31.823 -0.011 0.000 0.675 345 V HN 0.541 nan 8.190 nan 0.000 0.461 346 K N 0.056 120.452 120.400 -0.007 0.000 2.025 346 K HA -0.083 4.237 4.320 -0.000 0.000 0.207 346 K C 2.337 178.934 176.600 -0.005 0.000 1.049 346 K CA 1.328 57.611 56.287 -0.007 0.000 0.933 346 K CB -0.388 32.108 32.500 -0.007 0.000 0.714 346 K HN 0.456 nan 8.250 nan 0.000 0.438 347 A N 1.929 124.747 122.820 -0.004 0.000 1.842 347 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 347 A C 2.086 179.669 177.584 -0.002 0.000 1.206 347 A CA 1.774 53.809 52.037 -0.003 0.000 0.630 347 A CB -0.763 18.236 19.000 -0.002 0.000 0.839 347 A HN 0.252 nan 8.150 nan 0.000 0.447 348 R N -0.355 120.145 120.500 -0.000 0.000 2.204 348 R HA -0.213 4.126 4.340 -0.000 0.000 0.253 348 R C 2.280 178.579 176.300 -0.001 0.000 1.172 348 R CA 1.931 58.031 56.100 0.001 0.000 0.994 348 R CB -0.261 30.041 30.300 0.002 0.000 0.874 348 R HN 0.670 nan 8.270 nan 0.000 0.462 349 R N -0.422 120.077 120.500 -0.002 0.000 1.909 349 R HA 0.050 4.390 4.340 -0.000 0.000 0.173 349 R C 0.948 177.246 176.300 -0.003 0.000 1.536 349 R CA 0.728 56.826 56.100 -0.003 0.000 1.352 349 R CB -0.814 29.483 30.300 -0.004 0.000 0.888 349 R HN 0.200 nan 8.270 nan 0.000 0.503 350 G N 0.000 108.798 108.800 -0.003 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 -0.003 0.000 0.502 350 G HN 0.000 nan 8.290 nan 0.000 0.925