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 2gra_1_C DATA FIRST_RESID -1 DATA SEQUENCE RGMSVGFIGA GQLAFALAKG FTAAGVLAAH KIMASSPDMD LATVSALRKM DATA SEQUENCE GVKLTPHNKE TVQHSDVLFL AVKPHIIPFI LDEIGADIED RHIVVScAAG DATA SEQUENCE VTISSIEKKL SAFRPAPRVI RcMTNTPVVV REGATVYATG THAQVEDGRL DATA SEQUENCE MEQLLSSVGF CTEVEEDLID AVTGLSGSGP AYAFTALDAL ADGGVKMGLP DATA SEQUENCE RRLAVRLGAQ ALLGAAKMLL HSEQHPGQLK DNVSSPGGAT IHALHVLESG DATA SEQUENCE GFRSLLINAV EASCIRTREL QSMADQE 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 -1 R HA 0.000 nan 4.340 nan 0.000 0.208 -1 R C 0.000 176.306 176.300 0.010 0.000 0.893 -1 R CA 0.000 56.105 56.100 0.009 0.000 0.921 -1 R CB 0.000 30.305 30.300 0.008 0.000 0.687 0 G N 0.491 109.297 108.800 0.009 0.000 2.647 0 G HA2 0.454 4.414 3.960 0.000 0.000 0.234 0 G HA3 0.454 4.414 3.960 0.000 0.000 0.234 0 G C 0.323 175.226 174.900 0.006 0.000 1.252 0 G CA 0.928 46.035 45.100 0.011 0.000 0.846 0 G HN 1.287 nan 8.290 nan 0.000 0.589 1 M N 0.053 119.656 119.600 0.005 0.000 2.523 1 M HA 0.387 4.867 4.480 0.000 0.000 0.287 1 M C -1.283 175.010 176.300 -0.012 0.000 1.160 1 M CA -0.532 54.765 55.300 -0.005 0.000 0.902 1 M CB 1.604 34.201 32.600 -0.004 0.000 1.752 1 M HN 0.532 nan 8.290 nan 0.000 0.504 2 S N 1.726 117.407 115.700 -0.032 0.000 2.578 2 S HA 0.924 5.394 4.470 0.000 0.000 0.301 2 S C -1.210 173.333 174.600 -0.095 0.000 1.091 2 S CA -0.670 57.487 58.200 -0.071 0.000 1.032 2 S CB 2.137 65.268 63.200 -0.116 0.000 1.064 2 S HN 0.518 nan 8.310 nan 0.000 0.508 3 V N 0.604 120.449 119.914 -0.115 0.000 3.049 3 V HA 0.901 5.021 4.120 0.000 0.000 0.309 3 V C 0.168 176.272 176.094 0.017 0.000 1.148 3 V CA -0.727 61.560 62.300 -0.022 0.000 0.990 3 V CB 2.262 34.107 31.823 0.036 0.000 1.039 3 V HN 1.006 nan 8.190 nan 0.000 0.430 4 G N 0.835 109.703 108.800 0.113 0.000 2.612 4 G HA2 0.751 4.711 3.960 0.000 0.000 0.298 4 G HA3 0.751 4.711 3.960 0.000 0.000 0.298 4 G C -2.018 173.057 174.900 0.292 0.000 1.336 4 G CA -0.415 44.819 45.100 0.224 0.000 0.953 4 G HN 0.329 nan 8.290 nan 0.000 0.482 5 F N 2.014 122.019 119.950 0.091 0.000 2.513 5 F HA 0.388 4.915 4.527 0.000 0.000 0.358 5 F C 0.952 176.790 175.800 0.063 0.000 1.118 5 F CA -1.071 56.980 58.000 0.084 0.000 1.037 5 F CB 1.820 40.857 39.000 0.062 0.000 1.276 5 F HN 0.207 nan 8.300 nan 0.000 0.446 6 I N 1.493 122.136 120.570 0.122 0.000 3.030 6 I HA 0.064 4.234 4.170 0.000 0.000 0.270 6 I C 1.635 177.805 176.117 0.088 0.000 1.211 6 I CA 0.706 62.056 61.300 0.082 0.000 1.479 6 I CB -0.707 37.305 38.000 0.019 0.000 1.105 6 I HN 0.578 nan 8.210 nan 0.000 0.447 7 G N 1.814 110.678 108.800 0.106 0.000 4.232 7 G HA2 0.517 4.477 3.960 0.000 0.000 0.304 7 G HA3 0.517 4.477 3.960 0.000 0.000 0.304 7 G C 0.173 175.201 174.900 0.214 0.000 1.295 7 G CA -0.185 44.982 45.100 0.112 0.000 1.398 7 G HN 0.244 nan 8.290 nan 0.000 0.571 8 A N 0.912 123.849 122.820 0.195 0.000 2.354 8 A HA 0.864 5.184 4.320 0.000 0.000 0.281 8 A C 0.864 178.518 177.584 0.117 0.000 1.174 8 A CA 0.434 52.585 52.037 0.190 0.000 0.828 8 A CB 0.279 19.353 19.000 0.123 0.000 1.099 8 A HN 1.937 nan 8.150 nan 0.000 0.516 9 G N 1.168 110.045 108.800 0.128 0.000 2.340 9 G HA2 0.401 4.361 3.960 0.000 0.000 0.527 9 G HA3 0.401 4.361 3.960 0.000 0.000 0.527 9 G C -0.276 174.697 174.900 0.122 0.000 1.381 9 G CA -0.081 45.068 45.100 0.082 0.000 1.001 9 G HN 1.111 nan 8.290 nan 0.000 0.626 10 Q N -1.697 118.160 119.800 0.094 0.000 2.059 10 Q HA -0.298 4.042 4.340 0.000 0.000 0.424 10 Q C 1.943 178.044 176.000 0.170 0.000 0.752 10 Q CA 1.773 57.645 55.803 0.116 0.000 0.867 10 Q CB -1.172 27.620 28.738 0.091 0.000 3.364 10 Q HN 1.510 nan 8.270 nan 0.000 0.848 11 L N 1.349 122.659 121.223 0.145 0.000 2.651 11 L HA -0.059 4.281 4.340 0.000 0.000 0.236 11 L C 1.912 178.903 176.870 0.202 0.000 1.173 11 L CA 2.211 57.139 54.840 0.147 0.000 0.843 11 L CB -0.814 41.316 42.059 0.118 0.000 0.964 11 L HN 0.531 nan 8.230 nan 0.000 0.454 12 A N -1.319 121.651 122.820 0.250 0.000 1.878 12 A HA -0.125 4.195 4.320 0.000 0.000 0.213 12 A C 2.059 179.728 177.584 0.142 0.000 1.192 12 A CA 0.924 53.175 52.037 0.357 0.000 0.619 12 A CB -0.854 18.375 19.000 0.381 0.000 0.837 12 A HN 0.411 nan 8.150 nan 0.000 0.446 13 F N 1.533 121.469 119.950 -0.022 0.000 2.126 13 F HA -0.137 4.390 4.527 -0.000 0.000 0.299 13 F C 2.455 178.222 175.800 -0.055 0.000 1.096 13 F CA 0.941 58.896 58.000 -0.075 0.000 1.255 13 F CB -0.644 38.329 39.000 -0.044 0.000 0.997 13 F HN 0.258 nan 8.300 nan 0.000 0.479 14 A N 0.931 123.722 122.820 -0.049 0.000 1.841 14 A HA -0.178 4.142 4.320 0.000 0.000 0.216 14 A C 2.343 179.826 177.584 -0.169 0.000 1.199 14 A CA 2.083 54.029 52.037 -0.152 0.000 0.621 14 A CB -1.337 17.650 19.000 -0.022 0.000 0.835 14 A HN 0.462 nan 8.150 nan 0.000 0.445 15 L N -0.673 120.533 121.223 -0.029 0.000 1.976 15 L HA -0.328 4.012 4.340 0.000 0.000 0.223 15 L C 3.084 180.014 176.870 0.100 0.000 1.081 15 L CA 1.678 56.545 54.840 0.046 0.000 0.784 15 L CB -1.081 41.218 42.059 0.401 0.000 0.896 15 L HN 0.495 nan 8.230 nan 0.000 0.438 16 A N 0.380 123.219 122.820 0.032 0.000 1.870 16 A HA -0.390 3.930 4.320 0.000 0.000 0.219 16 A C 2.348 179.908 177.584 -0.040 0.000 1.286 16 A CA 2.757 54.763 52.037 -0.052 0.000 0.682 16 A CB -0.996 17.820 19.000 -0.307 0.000 0.844 16 A HN 0.453 nan 8.150 nan 0.000 0.460 17 K N -0.640 119.597 120.400 -0.272 0.000 2.189 17 K HA -0.203 4.117 4.320 0.000 0.000 0.207 17 K C 1.888 178.362 176.600 -0.210 0.000 1.046 17 K CA 1.862 57.972 56.287 -0.296 0.000 0.928 17 K CB -0.668 31.540 32.500 -0.487 0.000 0.720 17 K HN 0.491 nan 8.250 nan 0.000 0.458 18 G N 0.674 109.316 108.800 -0.262 0.000 2.524 18 G HA2 -0.235 3.725 3.960 0.000 0.000 0.215 18 G HA3 -0.235 3.725 3.960 0.000 0.000 0.215 18 G C 1.162 175.878 174.900 -0.307 0.000 1.239 18 G CA 0.983 45.866 45.100 -0.362 0.000 0.798 18 G HN 0.324 nan 8.290 nan 0.000 0.557 19 F N 1.719 121.609 119.950 -0.101 0.000 2.184 19 F HA -0.120 4.407 4.527 0.000 0.000 0.301 19 F C 2.989 178.746 175.800 -0.072 0.000 1.076 19 F CA 1.410 59.365 58.000 -0.074 0.000 1.295 19 F CB -1.297 37.660 39.000 -0.072 0.000 1.026 19 F HN 0.050 nan 8.300 nan 0.000 0.494 20 T N 0.554 115.161 114.554 0.087 0.000 2.474 20 T HA -0.264 4.086 4.350 0.000 0.000 0.254 20 T C 2.346 177.037 174.700 -0.014 0.000 1.191 20 T CA 1.684 63.790 62.100 0.009 0.000 1.231 20 T CB -1.003 67.835 68.868 -0.051 0.000 0.865 20 T HN 0.319 nan 8.240 nan 0.000 0.398 21 A N 1.471 124.261 122.820 -0.052 0.000 2.084 21 A HA 0.047 4.367 4.320 0.000 0.000 0.221 21 A C 2.525 180.087 177.584 -0.037 0.000 1.161 21 A CA 1.907 53.915 52.037 -0.049 0.000 0.653 21 A CB -1.157 17.802 19.000 -0.070 0.000 0.802 21 A HN 0.608 nan 8.150 nan 0.000 0.457 22 A N -1.239 121.556 122.820 -0.042 0.000 2.131 22 A HA 0.290 4.610 4.320 0.000 0.000 0.220 22 A C 1.976 179.563 177.584 0.005 0.000 1.158 22 A CA 1.440 53.460 52.037 -0.028 0.000 0.665 22 A CB -1.255 17.725 19.000 -0.033 0.000 0.795 22 A HN 2.038 nan 8.150 nan 0.000 0.460 23 G N -1.930 106.877 108.800 0.011 0.000 2.295 23 G HA2 -0.138 3.822 3.960 0.000 0.000 0.287 23 G HA3 -0.138 3.822 3.960 0.000 0.000 0.287 23 G C 0.257 175.177 174.900 0.034 0.000 1.055 23 G CA 0.361 45.472 45.100 0.018 0.000 0.922 23 G HN 1.168 nan 8.290 nan 0.000 0.503 24 V N -1.345 118.602 119.914 0.055 0.000 3.157 24 V HA 0.643 4.763 4.120 0.000 0.000 0.361 24 V C -0.081 176.062 176.094 0.080 0.000 1.421 24 V CA 0.273 62.614 62.300 0.069 0.000 1.213 24 V CB 0.678 32.553 31.823 0.087 0.000 1.164 24 V HN 0.680 nan 8.190 nan 0.000 0.559 25 L N 0.582 121.845 121.223 0.066 0.000 2.866 25 L HA 0.857 5.197 4.340 0.000 0.000 0.262 25 L C -1.209 175.674 176.870 0.023 0.000 0.986 25 L CA -0.219 54.648 54.840 0.045 0.000 0.925 25 L CB 1.845 43.934 42.059 0.051 0.000 1.484 25 L HN 0.092 nan 8.230 nan 0.000 0.414 26 A N 1.932 124.758 122.820 0.011 0.000 2.303 26 A HA 0.737 5.057 4.320 0.000 0.000 0.320 26 A C 0.859 178.404 177.584 -0.066 0.000 1.192 26 A CA 0.017 52.056 52.037 0.003 0.000 0.821 26 A CB 1.226 20.264 19.000 0.063 0.000 1.188 26 A HN 1.433 nan 8.150 nan 0.000 0.492 27 A N 1.269 123.975 122.820 -0.189 0.000 2.194 27 A HA -0.153 4.167 4.320 0.000 0.000 0.220 27 A C 1.375 178.699 177.584 -0.433 0.000 1.162 27 A CA 1.867 53.700 52.037 -0.340 0.000 0.674 27 A CB -0.712 18.026 19.000 -0.437 0.000 0.789 27 A HN 0.887 nan 8.150 nan 0.000 0.470 28 H N -1.355 117.713 119.070 -0.005 0.000 2.729 28 H HA 0.122 4.678 4.556 0.000 0.000 0.263 28 H C 1.083 176.425 175.328 0.024 0.000 0.961 28 H CA 0.478 56.520 56.048 -0.010 0.000 1.217 28 H CB 0.090 29.845 29.762 -0.011 0.000 1.447 28 H HN 0.315 nan 8.280 nan 0.000 0.496 29 K N 1.074 121.556 120.400 0.137 0.000 2.519 29 K HA 0.044 4.364 4.320 0.000 0.000 0.196 29 K C 0.150 176.909 176.600 0.265 0.000 1.041 29 K CA 0.402 56.788 56.287 0.165 0.000 0.954 29 K CB -0.008 32.545 32.500 0.089 0.000 0.774 29 K HN 0.202 nan 8.250 nan 0.000 0.480 30 I N -0.507 120.193 120.570 0.218 0.000 2.769 30 I HA 0.278 4.448 4.170 0.000 0.000 0.298 30 I C -0.439 175.799 176.117 0.202 0.000 1.128 30 I CA -0.795 60.741 61.300 0.393 0.000 1.031 30 I CB 1.894 39.974 38.000 0.133 0.000 1.235 30 I HN -0.188 nan 8.210 nan 0.000 0.423 31 M N 3.604 123.370 119.600 0.277 0.000 2.654 31 M HA 0.830 5.310 4.480 0.000 0.000 0.310 31 M C -0.717 175.640 176.300 0.095 0.000 1.211 31 M CA -0.203 55.089 55.300 -0.014 0.000 0.947 31 M CB 2.023 34.529 32.600 -0.158 0.000 1.647 31 M HN 0.652 nan 8.290 nan 0.000 0.481 32 A N 2.218 125.055 122.820 0.028 0.000 2.938 32 A HA 0.487 4.807 4.320 0.000 0.000 0.344 32 A C -0.532 177.082 177.584 0.050 0.000 1.142 32 A CA -0.479 51.582 52.037 0.041 0.000 0.841 32 A CB -0.022 18.962 19.000 -0.027 0.000 1.083 32 A HN 0.675 nan 8.150 nan 0.000 0.479 33 S N 1.163 116.918 115.700 0.092 0.000 2.455 33 S HA 0.457 4.927 4.470 0.000 0.000 0.278 33 S C 0.141 174.780 174.600 0.064 0.000 1.216 33 S CA 0.079 58.315 58.200 0.061 0.000 1.055 33 S CB 0.246 63.493 63.200 0.078 0.000 0.939 33 S HN 0.840 nan 8.310 nan 0.000 0.494 34 S N 6.109 121.825 115.700 0.027 0.000 2.647 34 S HA 0.539 5.009 4.470 0.000 0.000 0.300 34 S C -2.889 171.716 174.600 0.007 0.000 1.129 34 S CA -1.536 56.680 58.200 0.027 0.000 1.029 34 S CB 1.334 64.545 63.200 0.018 0.000 1.007 34 S HN 0.651 nan 8.310 nan 0.000 0.484 35 P HA 0.274 nan 4.420 nan 0.000 0.263 35 P C -0.460 176.840 177.300 -0.001 0.000 1.247 35 P CA 0.576 63.681 63.100 0.009 0.000 0.876 35 P CB -0.207 31.497 31.700 0.007 0.000 0.928 36 D N 1.063 121.458 120.400 -0.008 0.000 3.831 36 D HA -0.127 4.513 4.640 0.000 0.000 0.251 36 D C 0.055 176.342 176.300 -0.021 0.000 1.777 36 D CA 0.199 54.191 54.000 -0.013 0.000 1.166 36 D CB -1.010 39.786 40.800 -0.007 0.000 0.803 36 D HN 0.337 nan 8.370 nan 0.000 0.997 37 M N -0.497 119.089 119.600 -0.023 0.000 2.773 37 M HA 0.451 4.931 4.480 0.000 0.000 0.270 37 M C -1.949 174.330 176.300 -0.035 0.000 1.238 37 M CA -0.675 54.605 55.300 -0.034 0.000 0.832 37 M CB 2.731 35.307 32.600 -0.040 0.000 1.672 37 M HN 0.441 nan 8.290 nan 0.000 0.480 38 D N 0.806 121.176 120.400 -0.050 0.000 2.688 38 D HA 0.313 4.953 4.640 0.000 0.000 0.210 38 D C 0.061 176.314 176.300 -0.078 0.000 1.333 38 D CA -0.397 53.572 54.000 -0.052 0.000 0.920 38 D CB 1.380 42.154 40.800 -0.043 0.000 1.554 38 D HN 0.600 nan 8.370 nan 0.000 0.579 39 L N 2.277 123.457 121.223 -0.072 0.000 2.197 39 L HA -0.227 4.113 4.340 0.000 0.000 0.215 39 L C 2.406 179.204 176.870 -0.120 0.000 1.095 39 L CA 1.644 56.431 54.840 -0.088 0.000 0.764 39 L CB -0.570 41.450 42.059 -0.065 0.000 0.897 39 L HN 0.556 nan 8.230 nan 0.000 0.436 40 A N 0.502 123.260 122.820 -0.103 0.000 1.885 40 A HA -0.314 4.006 4.320 0.000 0.000 0.215 40 A C 2.296 179.755 177.584 -0.208 0.000 1.255 40 A CA 3.361 55.329 52.037 -0.114 0.000 0.692 40 A CB -1.047 17.909 19.000 -0.073 0.000 0.842 40 A HN 0.497 nan 8.150 nan 0.000 0.465 41 T N -4.857 109.561 114.554 -0.226 0.000 2.955 41 T HA 0.220 4.570 4.350 0.000 0.000 0.251 41 T C 1.302 175.773 174.700 -0.382 0.000 1.002 41 T CA 0.772 62.623 62.100 -0.416 0.000 0.970 41 T CB -0.021 68.727 68.868 -0.200 0.000 1.091 41 T HN 0.106 nan 8.240 nan 0.000 0.495 42 V N 1.832 121.627 119.914 -0.199 0.000 3.141 42 V HA 0.021 4.141 4.120 0.000 0.000 0.265 42 V C 2.623 178.625 176.094 -0.154 0.000 1.126 42 V CA 1.616 63.834 62.300 -0.136 0.000 1.141 42 V CB -0.365 31.413 31.823 -0.075 0.000 0.743 42 V HN 0.570 nan 8.190 nan 0.000 0.492 43 S N -0.114 115.466 115.700 -0.200 0.000 2.517 43 S HA 0.159 4.629 4.470 0.000 0.000 0.228 43 S C 2.171 176.645 174.600 -0.209 0.000 1.060 43 S CA 0.797 58.899 58.200 -0.164 0.000 0.937 43 S CB -0.065 63.058 63.200 -0.128 0.000 0.840 43 S HN 0.493 nan 8.310 nan 0.000 0.546 44 A N 1.821 124.445 122.820 -0.327 0.000 2.032 44 A HA -0.050 4.270 4.320 0.000 0.000 0.221 44 A C 2.118 179.521 177.584 -0.301 0.000 1.165 44 A CA 1.516 53.349 52.037 -0.339 0.000 0.645 44 A CB -0.895 17.801 19.000 -0.506 0.000 0.807 44 A HN 0.609 nan 8.150 nan 0.000 0.453 45 L N -1.007 119.948 121.223 -0.446 0.000 2.131 45 L HA -0.200 4.140 4.340 0.000 0.000 0.210 45 L C 2.679 179.554 176.870 0.008 0.000 1.092 45 L CA 1.082 55.885 54.840 -0.062 0.000 0.759 45 L CB -0.243 41.774 42.059 -0.070 0.000 0.903 45 L HN 0.310 nan 8.230 nan 0.000 0.435 46 R N 0.372 120.837 120.500 -0.057 0.000 2.113 46 R HA -0.278 4.062 4.340 0.000 0.000 0.231 46 R C 2.207 178.506 176.300 -0.002 0.000 1.129 46 R CA 2.054 58.136 56.100 -0.030 0.000 0.915 46 R CB -0.958 29.316 30.300 -0.044 0.000 0.837 46 R HN 0.328 nan 8.270 nan 0.000 0.430 47 K N 0.552 120.952 120.400 -0.001 0.000 2.189 47 K HA -0.241 4.079 4.320 0.000 0.000 0.207 47 K C 2.095 178.718 176.600 0.039 0.000 1.046 47 K CA 1.986 58.284 56.287 0.020 0.000 0.928 47 K CB -0.214 32.298 32.500 0.019 0.000 0.720 47 K HN -0.016 nan 8.250 nan 0.000 0.458 48 M N -0.127 119.516 119.600 0.072 0.000 2.108 48 M HA -0.124 4.356 4.480 0.000 0.000 0.257 48 M C 0.869 177.155 176.300 -0.023 0.000 1.071 48 M CA 2.482 57.815 55.300 0.056 0.000 1.093 48 M CB -0.330 32.333 32.600 0.105 0.000 1.345 48 M HN 0.366 nan 8.290 nan 0.000 0.403 49 G N -0.453 108.330 108.800 -0.028 0.000 2.309 49 G HA2 -0.031 3.929 3.960 0.000 0.000 0.183 49 G HA3 -0.031 3.929 3.960 0.000 0.000 0.183 49 G C -0.608 174.166 174.900 -0.210 0.000 1.063 49 G CA -0.122 44.949 45.100 -0.048 0.000 0.768 49 G HN 0.616 nan 8.290 nan 0.000 0.490 50 V N 0.408 120.257 119.914 -0.108 0.000 2.409 50 V HA 0.444 4.564 4.120 0.000 0.000 0.290 50 V C 0.406 176.472 176.094 -0.046 0.000 1.017 50 V CA -1.410 60.818 62.300 -0.120 0.000 0.841 50 V CB 1.602 33.347 31.823 -0.130 0.000 1.003 50 V HN 0.356 nan 8.190 nan 0.000 0.426 51 K N 3.595 123.986 120.400 -0.015 0.000 2.550 51 K HA 0.119 4.439 4.320 0.000 0.000 0.280 51 K C -0.385 176.191 176.600 -0.039 0.000 0.987 51 K CA 0.462 56.737 56.287 -0.020 0.000 1.048 51 K CB 0.229 32.708 32.500 -0.036 0.000 0.879 51 K HN 0.667 nan 8.250 nan 0.000 0.491 52 L N 2.453 123.653 121.223 -0.037 0.000 2.295 52 L HA 0.286 4.626 4.340 0.000 0.000 0.281 52 L C -0.838 175.999 176.870 -0.054 0.000 1.018 52 L CA -0.243 54.573 54.840 -0.040 0.000 0.841 52 L CB 1.057 43.090 42.059 -0.042 0.000 1.218 52 L HN 0.513 nan 8.230 nan 0.000 0.424 53 T N 6.871 121.398 114.554 -0.045 0.000 2.794 53 T HA 0.242 4.592 4.350 0.000 0.000 0.296 53 T C -1.673 172.954 174.700 -0.122 0.000 0.949 53 T CA -0.871 61.189 62.100 -0.066 0.000 1.101 53 T CB 1.146 70.009 68.868 -0.009 0.000 0.905 53 T HN 0.532 nan 8.240 nan 0.000 0.516 54 P HA -0.049 nan 4.420 nan 0.000 0.237 54 P C -0.131 176.909 177.300 -0.433 0.000 1.178 54 P CA 0.667 63.536 63.100 -0.385 0.000 0.766 54 P CB 0.315 31.704 31.700 -0.518 0.000 0.876 55 H N 0.050 119.130 119.070 0.018 0.000 2.529 55 H HA 0.237 4.793 4.556 0.000 0.000 0.348 55 H C 0.538 175.881 175.328 0.025 0.000 1.079 55 H CA -0.813 55.248 56.048 0.021 0.000 1.198 55 H CB 0.800 30.573 29.762 0.018 0.000 1.521 55 H HN -0.078 nan 8.280 nan 0.000 0.514 56 N N 2.934 121.718 118.700 0.140 0.000 2.938 56 N HA -0.016 4.724 4.740 0.000 0.000 0.286 56 N C 0.600 176.153 175.510 0.072 0.000 1.316 56 N CA 0.378 53.479 53.050 0.085 0.000 1.063 56 N CB 0.469 38.992 38.487 0.061 0.000 1.388 56 N HN 0.605 nan 8.380 nan 0.000 0.545 57 K N 0.266 120.724 120.400 0.098 0.000 2.755 57 K HA 0.107 4.427 4.320 0.000 0.000 0.214 57 K C 1.183 177.832 176.600 0.081 0.000 1.572 57 K CA -0.254 56.075 56.287 0.069 0.000 1.020 57 K CB 0.213 32.751 32.500 0.063 0.000 1.905 57 K HN -0.033 nan 8.250 nan 0.000 0.467 58 E N 1.409 121.672 120.200 0.105 0.000 2.208 58 E HA -0.222 4.128 4.350 0.000 0.000 0.202 58 E C 1.511 178.185 176.600 0.124 0.000 1.014 58 E CA 1.909 58.366 56.400 0.096 0.000 0.819 58 E CB -0.324 29.426 29.700 0.084 0.000 0.735 58 E HN 0.281 nan 8.360 nan 0.000 0.469 59 T N 0.675 115.311 114.554 0.136 0.000 2.857 59 T HA -0.075 4.275 4.350 0.000 0.000 0.266 59 T C 1.855 176.707 174.700 0.253 0.000 1.048 59 T CA 0.990 63.239 62.100 0.248 0.000 1.139 59 T CB -0.028 68.959 68.868 0.199 0.000 0.874 59 T HN 0.022 nan 8.240 nan 0.000 0.455 60 V N 1.465 121.434 119.914 0.091 0.000 3.488 60 V HA -0.045 4.075 4.120 0.000 0.000 0.273 60 V C 1.955 178.037 176.094 -0.019 0.000 1.209 60 V CA 1.015 63.291 62.300 -0.040 0.000 1.179 60 V CB -1.000 30.770 31.823 -0.089 0.000 0.842 60 V HN 0.300 nan 8.190 nan 0.000 0.515 61 Q N -0.095 119.768 119.800 0.104 0.000 2.389 61 Q HA 0.076 4.416 4.340 0.000 0.000 0.198 61 Q C 2.145 178.209 176.000 0.107 0.000 0.967 61 Q CA 1.049 56.917 55.803 0.109 0.000 0.863 61 Q CB -0.521 28.291 28.738 0.124 0.000 0.987 61 Q HN 0.855 nan 8.270 nan 0.000 0.557 62 H N -0.386 118.704 119.070 0.033 0.000 2.566 62 H HA 0.220 4.776 4.556 0.000 0.000 0.277 62 H C -0.443 174.908 175.328 0.040 0.000 1.046 62 H CA 0.400 56.470 56.048 0.036 0.000 1.172 62 H CB -0.310 29.474 29.762 0.036 0.000 1.319 62 H HN -0.079 nan 8.280 nan 0.000 0.621 63 S N 0.221 115.683 115.700 -0.397 0.000 2.693 63 S HA 0.184 4.654 4.470 0.000 0.000 0.276 63 S C 0.477 175.010 174.600 -0.111 0.000 1.192 63 S CA -0.317 57.671 58.200 -0.353 0.000 0.994 63 S CB 1.619 64.655 63.200 -0.274 0.000 1.012 63 S HN 0.454 nan 8.310 nan 0.000 0.550 64 D N -0.719 119.635 120.400 -0.076 0.000 2.480 64 D HA 0.219 4.859 4.640 0.000 0.000 0.276 64 D C -1.024 175.270 176.300 -0.009 0.000 1.294 64 D CA 0.164 54.155 54.000 -0.015 0.000 0.829 64 D CB 0.867 41.649 40.800 -0.030 0.000 1.242 64 D HN 0.283 nan 8.370 nan 0.000 0.513 65 V N 0.929 120.821 119.914 -0.036 0.000 2.915 65 V HA 0.364 4.484 4.120 0.000 0.000 0.273 65 V C -2.236 173.796 176.094 -0.105 0.000 1.538 65 V CA -0.742 61.508 62.300 -0.084 0.000 0.946 65 V CB 1.569 33.331 31.823 -0.102 0.000 1.183 65 V HN 0.049 nan 8.190 nan 0.000 0.446 66 L N 6.282 127.387 121.223 -0.197 0.000 2.381 66 L HA 0.687 5.027 4.340 0.000 0.000 0.274 66 L C -1.355 175.331 176.870 -0.306 0.000 0.988 66 L CA -0.578 54.163 54.840 -0.165 0.000 0.824 66 L CB 1.861 43.818 42.059 -0.169 0.000 1.263 66 L HN 0.715 nan 8.230 nan 0.000 0.410 67 F N 5.683 125.379 119.950 -0.424 0.000 2.406 67 F HA 0.203 4.730 4.527 -0.000 0.000 0.358 67 F C 0.308 175.875 175.800 -0.388 0.000 1.161 67 F CA -0.503 57.218 58.000 -0.465 0.000 1.185 67 F CB 0.734 39.278 39.000 -0.760 0.000 1.421 67 F HN 0.271 nan 8.300 nan 0.000 0.576 68 L N 4.317 125.458 121.223 -0.137 0.000 2.574 68 L HA 0.326 4.666 4.340 0.000 0.000 0.281 68 L C 0.367 177.215 176.870 -0.037 0.000 1.212 68 L CA 0.037 54.828 54.840 -0.082 0.000 1.082 68 L CB -0.808 41.202 42.059 -0.081 0.000 1.362 68 L HN 0.543 nan 8.230 nan 0.000 0.451 69 A N 5.522 128.332 122.820 -0.017 0.000 2.838 69 A HA 0.675 4.995 4.320 0.000 0.000 0.337 69 A C -0.696 176.919 177.584 0.052 0.000 1.383 69 A CA -0.432 51.627 52.037 0.036 0.000 0.985 69 A CB 0.019 19.064 19.000 0.074 0.000 1.157 69 A HN 0.421 nan 8.150 nan 0.000 0.497 70 V N 1.158 121.090 119.914 0.029 0.000 3.078 70 V HA 0.343 4.463 4.120 0.000 0.000 0.311 70 V C -0.417 175.690 176.094 0.022 0.000 1.138 70 V CA -1.399 60.911 62.300 0.016 0.000 1.007 70 V CB 2.135 33.944 31.823 -0.024 0.000 1.045 70 V HN 0.750 nan 8.190 nan 0.000 0.432 71 K N 3.274 123.696 120.400 0.036 0.000 2.550 71 K HA 0.082 4.402 4.320 0.000 0.000 0.280 71 K C -1.917 174.743 176.600 0.100 0.000 0.987 71 K CA -0.862 55.496 56.287 0.118 0.000 1.048 71 K CB -0.049 32.627 32.500 0.294 0.000 0.879 71 K HN 0.315 nan 8.250 nan 0.000 0.491 72 P HA -0.253 nan 4.420 nan 0.000 0.218 72 P C 0.643 178.007 177.300 0.107 0.000 1.154 72 P CA 1.483 64.640 63.100 0.096 0.000 0.872 72 P CB -0.087 31.668 31.700 0.092 0.000 0.790 73 H N -1.834 117.226 119.070 -0.017 0.000 2.562 73 H HA 0.065 4.621 4.556 0.000 0.000 0.272 73 H C 1.035 176.300 175.328 -0.104 0.000 1.019 73 H CA 0.685 56.716 56.048 -0.028 0.000 1.160 73 H CB -0.504 29.235 29.762 -0.039 0.000 1.334 73 H HN 0.156 nan 8.280 nan 0.000 0.611 74 I N 0.058 120.379 120.570 -0.416 0.000 4.624 74 I HA -0.034 4.136 4.170 0.000 0.000 0.327 74 I C 2.068 178.105 176.117 -0.134 0.000 1.295 74 I CA -0.256 60.756 61.300 -0.479 0.000 1.267 74 I CB -0.052 37.611 38.000 -0.562 0.000 1.249 74 I HN 0.048 nan 8.210 nan 0.000 0.440 75 I N 2.428 122.964 120.570 -0.057 0.000 2.236 75 I HA -0.209 3.961 4.170 0.000 0.000 0.249 75 I C -0.204 175.940 176.117 0.045 0.000 1.102 75 I CA 2.113 63.412 61.300 -0.001 0.000 1.365 75 I CB -2.256 35.750 38.000 0.010 0.000 1.051 75 I HN 0.134 nan 8.210 nan 0.000 0.420 76 P HA -0.124 nan 4.420 nan 0.000 0.212 76 P C 1.908 179.329 177.300 0.201 0.000 1.180 76 P CA 1.170 64.361 63.100 0.151 0.000 0.906 76 P CB -0.180 31.644 31.700 0.206 0.000 0.782 77 F N -0.501 119.428 119.950 -0.036 0.000 2.082 77 F HA -0.267 4.260 4.527 0.000 0.000 0.298 77 F C 2.291 178.070 175.800 -0.035 0.000 1.091 77 F CA 1.207 59.190 58.000 -0.030 0.000 1.230 77 F CB -1.580 37.393 39.000 -0.044 0.000 0.983 77 F HN -0.113 nan 8.300 nan 0.000 0.485 78 I N -0.300 120.372 120.570 0.170 0.000 2.113 78 I HA -0.277 3.893 4.170 0.000 0.000 0.238 78 I C 2.566 178.674 176.117 -0.014 0.000 1.070 78 I CA 1.339 62.672 61.300 0.056 0.000 1.332 78 I CB -1.562 36.450 38.000 0.020 0.000 1.044 78 I HN 0.177 nan 8.210 nan 0.000 0.402 79 L N 0.626 121.831 121.223 -0.030 0.000 2.137 79 L HA -0.274 4.066 4.340 0.000 0.000 0.213 79 L C 2.153 178.903 176.870 -0.200 0.000 1.085 79 L CA 1.345 56.119 54.840 -0.110 0.000 0.760 79 L CB -0.732 41.283 42.059 -0.073 0.000 0.893 79 L HN 0.277 nan 8.230 nan 0.000 0.434 80 D N -0.489 119.856 120.400 -0.092 0.000 2.103 80 D HA -0.201 4.439 4.640 0.000 0.000 0.199 80 D C 2.009 178.263 176.300 -0.077 0.000 0.978 80 D CA 1.086 55.054 54.000 -0.055 0.000 0.829 80 D CB -0.126 40.687 40.800 0.021 0.000 0.981 80 D HN 0.372 nan 8.370 nan 0.000 0.464 81 E N 0.170 120.343 120.200 -0.044 0.000 2.085 81 E HA -0.149 4.201 4.350 0.000 0.000 0.194 81 E C 1.236 177.795 176.600 -0.070 0.000 0.994 81 E CA 0.895 57.279 56.400 -0.026 0.000 0.801 81 E CB 0.150 29.853 29.700 0.005 0.000 0.743 81 E HN 0.116 nan 8.360 nan 0.000 0.453 82 I N 0.573 121.064 120.570 -0.131 0.000 3.883 82 I HA 0.118 4.288 4.170 0.000 0.000 0.326 82 I C 2.070 178.022 176.117 -0.276 0.000 1.283 82 I CA 0.592 61.801 61.300 -0.152 0.000 1.161 82 I CB -0.676 37.244 38.000 -0.134 0.000 1.012 82 I HN 0.148 nan 8.210 nan 0.000 0.421 83 G N 1.685 110.153 108.800 -0.553 0.000 2.491 83 G HA2 -0.263 3.697 3.960 0.000 0.000 0.218 83 G HA3 -0.263 3.697 3.960 0.000 0.000 0.218 83 G C 1.611 176.125 174.900 -0.644 0.000 1.180 83 G CA 1.039 45.389 45.100 -1.249 0.000 0.774 83 G HN 0.468 nan 8.290 nan 0.000 0.562 84 A N 0.176 122.938 122.820 -0.097 0.000 2.169 84 A HA 0.204 4.524 4.320 0.000 0.000 0.212 84 A C 1.203 178.835 177.584 0.081 0.000 1.153 84 A CA 1.056 53.239 52.037 0.242 0.000 0.756 84 A CB 0.081 19.279 19.000 0.329 0.000 0.813 84 A HN 0.235 nan 8.150 nan 0.000 0.471 85 D N 0.319 120.718 120.400 -0.001 0.000 2.519 85 D HA 0.273 4.913 4.640 0.000 0.000 0.238 85 D C 0.043 176.367 176.300 0.040 0.000 1.192 85 D CA 0.223 54.229 54.000 0.010 0.000 0.835 85 D CB -0.082 40.702 40.800 -0.027 0.000 0.975 85 D HN 0.436 nan 8.370 nan 0.000 0.490 86 I N 0.033 120.650 120.570 0.078 0.000 2.676 86 I HA 0.352 4.522 4.170 0.000 0.000 0.309 86 I C 0.787 176.991 176.117 0.146 0.000 0.990 86 I CA -0.636 60.781 61.300 0.194 0.000 1.168 86 I CB 1.669 39.711 38.000 0.069 0.000 1.343 86 I HN -0.185 nan 8.210 nan 0.000 0.482 87 E N 1.360 121.537 120.200 -0.038 0.000 2.408 87 E HA 0.207 4.557 4.350 0.000 0.000 0.266 87 E C -0.906 175.411 176.600 -0.472 0.000 1.025 87 E CA -0.641 55.559 56.400 -0.333 0.000 0.881 87 E CB 1.218 30.697 29.700 -0.367 0.000 1.660 87 E HN 0.473 nan 8.360 nan 0.000 0.458 88 D N 0.006 120.194 120.400 -0.353 0.000 2.338 88 D HA -0.032 4.608 4.640 0.000 0.000 0.208 88 D C 1.708 177.849 176.300 -0.265 0.000 0.997 88 D CA 0.607 54.454 54.000 -0.255 0.000 0.880 88 D CB 0.096 40.806 40.800 -0.150 0.000 0.980 88 D HN 0.257 nan 8.370 nan 0.000 0.509 89 R N 1.185 121.501 120.500 -0.308 0.000 2.115 89 R HA -0.070 4.270 4.340 0.000 0.000 0.230 89 R C 0.425 176.638 176.300 -0.146 0.000 1.111 89 R CA 1.036 57.023 56.100 -0.187 0.000 0.976 89 R CB -1.212 29.022 30.300 -0.110 0.000 0.870 89 R HN 0.319 nan 8.270 nan 0.000 0.445 90 H N -1.118 117.912 119.070 -0.068 0.000 2.502 90 H HA 0.648 5.204 4.556 0.000 0.000 0.338 90 H C -0.525 174.743 175.328 -0.099 0.000 1.155 90 H CA -1.444 54.551 56.048 -0.088 0.000 1.237 90 H CB 1.178 30.885 29.762 -0.091 0.000 1.534 90 H HN 0.046 nan 8.280 nan 0.000 0.523 91 I N 2.028 122.616 120.570 0.030 0.000 2.509 91 I HA 0.240 4.410 4.170 0.000 0.000 0.293 91 I C -0.672 175.370 176.117 -0.125 0.000 1.020 91 I CA -1.470 59.801 61.300 -0.049 0.000 1.088 91 I CB 2.448 40.390 38.000 -0.097 0.000 1.267 91 I HN 0.407 nan 8.210 nan 0.000 0.430 92 V N 6.399 126.242 119.914 -0.118 0.000 2.389 92 V HA 0.088 4.208 4.120 0.000 0.000 0.264 92 V C 0.466 176.409 176.094 -0.252 0.000 1.049 92 V CA -0.490 61.699 62.300 -0.184 0.000 0.932 92 V CB 1.005 32.759 31.823 -0.116 0.000 1.011 92 V HN 0.555 nan 8.190 nan 0.000 0.475 93 V N 2.274 121.920 119.914 -0.445 0.000 2.370 93 V HA 0.366 4.486 4.120 0.000 0.000 0.279 93 V C 0.611 176.488 176.094 -0.362 0.000 1.280 93 V CA -0.286 61.715 62.300 -0.499 0.000 1.392 93 V CB 0.414 31.661 31.823 -0.960 0.000 1.464 93 V HN 0.688 nan 8.190 nan 0.000 0.525 94 S N 2.208 117.795 115.700 -0.188 0.000 2.488 94 S HA 0.333 4.803 4.470 0.000 0.000 0.278 94 S C 0.088 174.674 174.600 -0.023 0.000 1.259 94 S CA -0.201 57.946 58.200 -0.089 0.000 1.061 94 S CB -0.137 63.024 63.200 -0.064 0.000 0.910 94 S HN 0.846 nan 8.310 nan 0.000 0.491 95 c N 5.345 123.962 118.600 0.028 0.000 2.362 95 c HA 0.827 5.397 4.570 0.000 0.000 0.309 95 c C 0.204 174.326 174.090 0.054 0.000 1.110 95 c CA -0.874 55.490 56.329 0.058 0.000 1.485 95 c CB -0.913 41.663 42.510 0.110 0.000 1.949 95 c HN 0.944 nan 8.230 nan 0.000 0.419 96 A N 2.291 125.134 122.820 0.039 0.000 2.684 96 A HA 0.764 5.084 4.320 0.000 0.000 0.289 96 A C 0.083 177.688 177.584 0.036 0.000 1.139 96 A CA -0.021 52.040 52.037 0.040 0.000 0.793 96 A CB 0.098 19.120 19.000 0.036 0.000 1.334 96 A HN 1.262 nan 8.150 nan 0.000 0.408 97 A N 0.975 123.816 122.820 0.036 0.000 2.567 97 A HA 0.468 4.788 4.320 0.000 0.000 0.236 97 A C 1.740 179.344 177.584 0.032 0.000 1.088 97 A CA 1.126 53.181 52.037 0.031 0.000 0.776 97 A CB -0.287 18.729 19.000 0.028 0.000 1.033 97 A HN 2.781 nan 8.150 nan 0.000 0.513 98 G N -1.635 107.182 108.800 0.028 0.000 2.166 98 G HA2 -0.094 3.866 3.960 0.000 0.000 0.260 98 G HA3 -0.094 3.866 3.960 0.000 0.000 0.260 98 G C 0.069 174.988 174.900 0.033 0.000 0.986 98 G CA 0.425 45.543 45.100 0.030 0.000 0.683 98 G HN 1.710 nan 8.290 nan 0.000 0.527 99 V N 1.720 121.652 119.914 0.030 0.000 2.385 99 V HA 0.410 4.530 4.120 0.000 0.000 0.277 99 V C 0.862 176.969 176.094 0.021 0.000 1.012 99 V CA -0.211 62.106 62.300 0.028 0.000 0.832 99 V CB 1.027 32.867 31.823 0.028 0.000 1.028 99 V HN 0.333 nan 8.190 nan 0.000 0.436 100 T N 3.648 118.214 114.554 0.020 0.000 2.663 100 T HA 0.102 4.452 4.350 0.000 0.000 0.325 100 T C 1.187 175.895 174.700 0.012 0.000 1.059 100 T CA 0.367 62.476 62.100 0.015 0.000 1.039 100 T CB 1.007 69.884 68.868 0.015 0.000 0.996 100 T HN 0.537 nan 8.240 nan 0.000 0.539 101 I N 0.193 120.767 120.570 0.008 0.000 2.494 101 I HA -0.007 4.163 4.170 0.000 0.000 0.250 101 I C 2.367 178.489 176.117 0.007 0.000 1.112 101 I CA 1.243 62.546 61.300 0.004 0.000 1.438 101 I CB -0.385 37.614 38.000 -0.002 0.000 1.111 101 I HN 0.565 nan 8.210 nan 0.000 0.431 102 S N -0.109 115.594 115.700 0.006 0.000 2.399 102 S HA -0.206 4.264 4.470 0.000 0.000 0.231 102 S C 2.142 176.755 174.600 0.022 0.000 1.022 102 S CA 1.462 59.668 58.200 0.009 0.000 0.983 102 S CB -0.613 62.590 63.200 0.006 0.000 0.803 102 S HN 0.625 nan 8.310 nan 0.000 0.480 103 S N 1.307 117.020 115.700 0.022 0.000 2.359 103 S HA -0.081 4.389 4.470 0.000 0.000 0.224 103 S C 1.736 176.356 174.600 0.032 0.000 1.035 103 S CA 1.187 59.404 58.200 0.029 0.000 1.018 103 S CB -0.374 62.843 63.200 0.028 0.000 0.876 103 S HN 0.498 nan 8.310 nan 0.000 0.448 104 I N 0.938 121.523 120.570 0.025 0.000 2.235 104 I HA -0.064 4.106 4.170 0.000 0.000 0.241 104 I C 2.513 178.653 176.117 0.039 0.000 1.085 104 I CA 1.157 62.470 61.300 0.022 0.000 1.378 104 I CB -0.421 37.583 38.000 0.006 0.000 1.076 104 I HN 0.341 nan 8.210 nan 0.000 0.415 105 E N 1.109 121.338 120.200 0.048 0.000 2.267 105 E HA -0.183 4.167 4.350 0.000 0.000 0.197 105 E C 0.665 177.320 176.600 0.092 0.000 0.998 105 E CA 0.854 57.304 56.400 0.084 0.000 0.830 105 E CB -0.015 29.722 29.700 0.062 0.000 0.751 105 E HN 0.436 nan 8.360 nan 0.000 0.491 106 K N 0.404 120.845 120.400 0.068 0.000 3.147 106 K HA 0.203 4.523 4.320 0.000 0.000 0.214 106 K C 0.460 177.109 176.600 0.082 0.000 1.221 106 K CA -0.010 56.319 56.287 0.071 0.000 1.117 106 K CB 0.725 33.255 32.500 0.050 0.000 1.278 106 K HN -0.082 nan 8.250 nan 0.000 0.479 107 K N -0.092 120.372 120.400 0.105 0.000 3.035 107 K HA 0.138 4.458 4.320 0.000 0.000 0.186 107 K C 0.951 177.673 176.600 0.203 0.000 1.903 107 K CA -0.010 56.361 56.287 0.141 0.000 1.445 107 K CB 0.238 32.790 32.500 0.087 0.000 2.187 107 K HN 0.072 nan 8.250 nan 0.000 0.619 108 L N 1.186 122.461 121.223 0.086 0.000 2.162 108 L HA 0.076 4.416 4.340 0.000 0.000 0.205 108 L C 1.790 178.749 176.870 0.149 0.000 1.086 108 L CA 0.989 55.829 54.840 0.001 0.000 0.778 108 L CB -0.005 42.010 42.059 -0.073 0.000 0.928 108 L HN 0.110 nan 8.230 nan 0.000 0.446 109 S N 0.261 116.040 115.700 0.132 0.000 2.500 109 S HA -0.085 4.385 4.470 0.000 0.000 0.239 109 S C 1.941 176.635 174.600 0.156 0.000 0.989 109 S CA 0.864 59.132 58.200 0.113 0.000 0.951 109 S CB -0.132 63.139 63.200 0.119 0.000 0.759 109 S HN 0.451 nan 8.310 nan 0.000 0.523 110 A N -0.177 122.790 122.820 0.246 0.000 2.209 110 A HA 0.179 4.499 4.320 0.000 0.000 0.212 110 A C 1.170 178.815 177.584 0.102 0.000 1.158 110 A CA 0.880 53.019 52.037 0.170 0.000 0.742 110 A CB -0.300 18.805 19.000 0.175 0.000 0.790 110 A HN 0.438 nan 8.150 nan 0.000 0.472 111 F N -1.524 118.421 119.950 -0.009 0.000 2.223 111 F HA 0.433 4.960 4.527 0.000 0.000 0.229 111 F C 1.001 176.788 175.800 -0.022 0.000 1.066 111 F CA -0.457 57.536 58.000 -0.012 0.000 1.199 111 F CB -0.844 38.152 39.000 -0.006 0.000 1.539 111 F HN -0.078 nan 8.300 nan 0.000 0.554 112 R N 1.726 122.358 120.500 0.221 0.000 2.784 112 R HA 0.146 4.486 4.340 0.000 0.000 0.266 112 R C -1.901 174.405 176.300 0.010 0.000 1.044 112 R CA -1.117 55.026 56.100 0.072 0.000 1.151 112 R CB -0.269 30.045 30.300 0.023 0.000 1.037 112 R HN -0.045 nan 8.270 nan 0.000 0.478 113 P HA -0.076 nan 4.420 nan 0.000 0.202 113 P C -0.947 176.260 177.300 -0.154 0.000 1.149 113 P CA 1.768 64.826 63.100 -0.069 0.000 0.931 113 P CB 0.187 31.843 31.700 -0.073 0.000 0.762 114 A N -1.033 121.619 122.820 -0.280 0.000 2.893 114 A HA 0.411 4.731 4.320 0.000 0.000 0.333 114 A C -2.548 174.636 177.584 -0.667 0.000 1.152 114 A CA -1.314 50.288 52.037 -0.725 0.000 0.782 114 A CB 0.048 18.652 19.000 -0.660 0.000 1.108 114 A HN 0.080 nan 8.150 nan 0.000 0.469 115 P HA 0.142 nan 4.420 nan 0.000 0.267 115 P C -0.658 176.626 177.300 -0.027 0.000 1.205 115 P CA 0.073 63.083 63.100 -0.151 0.000 0.765 115 P CB 0.631 32.299 31.700 -0.053 0.000 0.828 116 R N 2.053 122.553 120.500 0.000 0.000 2.242 116 R HA 0.430 4.771 4.340 0.000 0.000 0.334 116 R C -0.316 176.000 176.300 0.027 0.000 1.071 116 R CA -0.564 55.568 56.100 0.055 0.000 0.922 116 R CB 0.337 30.636 30.300 -0.001 0.000 1.023 116 R HN 0.271 nan 8.270 nan 0.000 0.458 117 V N 5.202 125.145 119.914 0.048 0.000 2.709 117 V HA 0.505 4.625 4.120 0.000 0.000 0.308 117 V C -0.173 175.912 176.094 -0.015 0.000 1.062 117 V CA -0.951 61.349 62.300 -0.000 0.000 0.901 117 V CB 1.922 33.755 31.823 0.017 0.000 1.003 117 V HN 0.717 nan 8.190 nan 0.000 0.425 118 I N 1.042 121.586 120.570 -0.043 0.000 2.497 118 I HA 0.646 4.816 4.170 0.000 0.000 0.284 118 I C -0.133 175.973 176.117 -0.018 0.000 1.060 118 I CA -0.649 60.639 61.300 -0.020 0.000 1.071 118 I CB 1.282 39.266 38.000 -0.026 0.000 1.216 118 I HN 0.624 nan 8.210 nan 0.000 0.442 119 R N 4.552 125.056 120.500 0.007 0.000 2.863 119 R HA 0.540 4.880 4.340 0.000 0.000 0.273 119 R C -0.631 175.693 176.300 0.041 0.000 1.057 119 R CA 0.439 56.545 56.100 0.012 0.000 1.191 119 R CB 1.067 31.376 30.300 0.015 0.000 1.104 119 R HN 0.971 nan 8.270 nan 0.000 0.519 120 c N 2.813 121.439 118.600 0.045 0.000 3.283 120 c HA 0.507 5.077 4.570 0.000 0.000 0.359 120 c C -1.581 172.548 174.090 0.065 0.000 1.160 120 c CA -1.018 55.358 56.329 0.077 0.000 1.232 120 c CB 1.717 44.288 42.510 0.101 0.000 1.571 120 c HN 0.767 nan 8.230 nan 0.000 0.522 121 M N 4.072 123.708 119.600 0.061 0.000 2.393 121 M HA 0.725 5.205 4.480 0.000 0.000 0.299 121 M C -0.181 176.147 176.300 0.046 0.000 1.103 121 M CA 0.338 55.665 55.300 0.045 0.000 0.910 121 M CB 2.151 34.766 32.600 0.025 0.000 1.659 121 M HN 1.198 nan 8.290 nan 0.000 0.445 122 T N 0.815 115.396 114.554 0.046 0.000 2.792 122 T HA 0.734 5.084 4.350 0.000 0.000 0.303 122 T C -0.970 173.744 174.700 0.024 0.000 1.310 122 T CA -0.910 61.212 62.100 0.036 0.000 1.007 122 T CB 1.798 70.697 68.868 0.051 0.000 1.335 122 T HN 0.669 nan 8.240 nan 0.000 0.504 123 N N -0.582 118.125 118.700 0.011 0.000 2.525 123 N HA 0.498 5.238 4.740 0.000 0.000 0.288 123 N C 1.010 176.527 175.510 0.012 0.000 1.242 123 N CA -0.632 52.418 53.050 -0.000 0.000 0.905 123 N CB -0.043 38.428 38.487 -0.027 0.000 1.258 123 N HN 0.617 nan 8.380 nan 0.000 0.551 124 T N -0.614 113.954 114.554 0.024 0.000 2.708 124 T HA -0.039 4.311 4.350 0.000 0.000 0.266 124 T C -1.073 173.648 174.700 0.034 0.000 1.037 124 T CA 1.343 63.471 62.100 0.047 0.000 1.146 124 T CB -1.263 67.660 68.868 0.091 0.000 0.865 124 T HN 0.581 nan 8.240 nan 0.000 0.435 125 P HA -0.100 nan 4.420 nan 0.000 0.224 125 P C 1.546 178.840 177.300 -0.010 0.000 1.138 125 P CA 0.870 63.990 63.100 0.033 0.000 0.780 125 P CB -0.784 30.936 31.700 0.033 0.000 0.755 126 V N -3.447 116.449 119.914 -0.030 0.000 3.186 126 V HA -0.134 3.986 4.120 0.000 0.000 0.270 126 V C 2.077 178.100 176.094 -0.118 0.000 1.149 126 V CA 1.197 63.449 62.300 -0.080 0.000 1.160 126 V CB -1.821 29.945 31.823 -0.095 0.000 0.758 126 V HN -0.056 nan 8.190 nan 0.000 0.516 127 V N 0.155 120.019 119.914 -0.084 0.000 3.383 127 V HA 0.034 4.154 4.120 0.000 0.000 0.272 127 V C 0.856 176.886 176.094 -0.106 0.000 1.181 127 V CA 0.906 63.137 62.300 -0.115 0.000 1.171 127 V CB -0.826 30.951 31.823 -0.076 0.000 0.800 127 V HN 0.519 nan 8.190 nan 0.000 0.515 128 V N -0.742 119.123 119.914 -0.081 0.000 3.130 128 V HA 0.298 4.418 4.120 0.000 0.000 0.310 128 V C 1.053 177.107 176.094 -0.066 0.000 1.158 128 V CA -1.078 61.184 62.300 -0.063 0.000 1.029 128 V CB 2.091 33.899 31.823 -0.025 0.000 1.057 128 V HN 0.372 nan 8.190 nan 0.000 0.436 129 R N 0.568 121.037 120.500 -0.052 0.000 2.421 129 R HA 0.013 4.353 4.340 0.000 0.000 0.208 129 R C -0.390 175.900 176.300 -0.016 0.000 1.103 129 R CA 0.831 56.905 56.100 -0.043 0.000 1.065 129 R CB -0.018 30.269 30.300 -0.022 0.000 0.839 129 R HN 0.593 nan 8.270 nan 0.000 0.480 130 E N 1.213 121.406 120.200 -0.013 0.000 2.101 130 E HA 0.398 4.748 4.350 0.000 0.000 0.260 130 E C -0.544 176.059 176.600 0.006 0.000 0.897 130 E CA -0.388 56.018 56.400 0.011 0.000 0.744 130 E CB 1.624 31.336 29.700 0.020 0.000 1.140 130 E HN 0.443 nan 8.360 nan 0.000 0.419 131 G N 0.642 109.452 108.800 0.017 0.000 2.768 131 G HA2 0.534 4.494 3.960 0.000 0.000 0.297 131 G HA3 0.534 4.494 3.960 0.000 0.000 0.297 131 G C -1.147 173.783 174.900 0.049 0.000 1.430 131 G CA -0.603 44.505 45.100 0.013 0.000 1.030 131 G HN 0.395 nan 8.290 nan 0.000 0.553 132 A N 1.700 124.555 122.820 0.059 0.000 2.309 132 A HA 0.791 5.111 4.320 0.000 0.000 0.290 132 A C 0.586 178.193 177.584 0.039 0.000 1.206 132 A CA 0.077 52.180 52.037 0.110 0.000 0.850 132 A CB 0.182 19.254 19.000 0.119 0.000 1.118 132 A HN 1.607 nan 8.150 nan 0.000 0.523 133 T N -0.126 114.414 114.554 -0.024 0.000 2.841 133 T HA 0.668 5.018 4.350 0.000 0.000 0.285 133 T C -0.656 173.975 174.700 -0.114 0.000 0.991 133 T CA -0.629 61.447 62.100 -0.040 0.000 0.966 133 T CB 1.190 70.050 68.868 -0.013 0.000 0.962 133 T HN 0.544 nan 8.240 nan 0.000 0.438 134 V N 3.911 123.795 119.914 -0.049 0.000 2.789 134 V HA 0.768 4.888 4.120 0.000 0.000 0.311 134 V C -1.092 174.996 176.094 -0.009 0.000 1.073 134 V CA -1.132 61.099 62.300 -0.114 0.000 0.921 134 V CB 1.545 33.309 31.823 -0.100 0.000 1.009 134 V HN 1.052 nan 8.190 nan 0.000 0.426 135 Y N 1.547 121.809 120.300 -0.063 0.000 2.609 135 Y HA 0.977 5.527 4.550 0.000 0.000 0.342 135 Y C -0.493 175.384 175.900 -0.039 0.000 1.058 135 Y CA -1.515 56.560 58.100 -0.042 0.000 1.055 135 Y CB 1.940 40.376 38.460 -0.041 0.000 1.292 135 Y HN 0.822 nan 8.280 nan 0.000 0.476 136 A N 1.306 124.248 122.820 0.202 0.000 2.427 136 A HA 0.613 4.933 4.320 0.000 0.000 0.298 136 A C -0.753 176.923 177.584 0.154 0.000 1.036 136 A CA -0.430 51.671 52.037 0.106 0.000 0.701 136 A CB 0.794 19.804 19.000 0.017 0.000 1.250 136 A HN 1.160 nan 8.150 nan 0.000 0.412 137 T N 0.376 115.014 114.554 0.141 0.000 2.728 137 T HA 0.600 4.950 4.350 0.000 0.000 0.296 137 T C 0.386 175.099 174.700 0.023 0.000 0.940 137 T CA 0.159 62.307 62.100 0.081 0.000 1.013 137 T CB 1.003 69.922 68.868 0.085 0.000 0.912 137 T HN 1.289 nan 8.240 nan 0.000 0.484 138 G N 2.935 111.735 108.800 -0.001 0.000 2.343 138 G HA2 0.485 4.445 3.960 0.000 0.000 0.319 138 G HA3 0.485 4.445 3.960 0.000 0.000 0.319 138 G C 0.874 175.721 174.900 -0.089 0.000 1.126 138 G CA -0.031 45.047 45.100 -0.038 0.000 0.889 138 G HN 1.400 nan 8.290 nan 0.000 0.457 139 T N 0.616 115.087 114.554 -0.140 0.000 12.282 139 T HA -0.440 3.910 4.350 0.000 0.000 0.404 139 T C 0.998 175.573 174.700 -0.209 0.000 1.460 139 T CA 1.777 63.725 62.100 -0.254 0.000 2.303 139 T CB -1.579 66.974 68.868 -0.525 0.000 2.746 139 T HN 0.731 nan 8.240 nan 0.000 0.738 140 H N 3.919 122.984 119.070 -0.009 0.000 3.792 140 H HA 0.663 5.219 4.556 0.000 0.000 0.229 140 H C 0.595 175.909 175.328 -0.022 0.000 1.632 140 H CA 0.597 56.636 56.048 -0.015 0.000 1.522 140 H CB -1.625 28.126 29.762 -0.017 0.000 1.822 140 H HN 0.978 nan 8.280 nan 0.000 0.672 141 A N 2.699 125.549 122.820 0.050 0.000 2.480 141 A HA 0.326 4.646 4.320 0.000 0.000 0.289 141 A C -0.232 177.358 177.584 0.010 0.000 1.044 141 A CA -0.862 51.186 52.037 0.020 0.000 0.761 141 A CB 1.649 20.652 19.000 0.005 0.000 1.289 141 A HN 0.457 nan 8.150 nan 0.000 0.401 142 Q N 0.689 120.491 119.800 0.003 0.000 2.237 142 Q HA 0.374 4.714 4.340 0.000 0.000 0.219 142 Q C 0.856 176.855 176.000 -0.001 0.000 0.999 142 Q CA -0.753 55.051 55.803 0.001 0.000 0.959 142 Q CB 1.191 29.927 28.738 -0.003 0.000 1.173 142 Q HN 0.576 nan 8.270 nan 0.000 0.527 143 V N 0.620 120.535 119.914 0.002 0.000 3.330 143 V HA -0.184 3.936 4.120 0.000 0.000 0.273 143 V C 0.831 176.923 176.094 -0.002 0.000 1.179 143 V CA 1.652 63.955 62.300 0.005 0.000 1.174 143 V CB -0.955 30.872 31.823 0.007 0.000 0.794 143 V HN 0.696 nan 8.190 nan 0.000 0.527 144 E N -0.869 119.324 120.200 -0.013 0.000 2.465 144 E HA 0.003 4.353 4.350 0.000 0.000 0.209 144 E C 1.244 177.819 176.600 -0.043 0.000 0.951 144 E CA 0.123 56.510 56.400 -0.022 0.000 0.997 144 E CB 0.101 29.789 29.700 -0.020 0.000 1.025 144 E HN 0.463 nan 8.360 nan 0.000 0.500 145 D N 0.682 121.055 120.400 -0.046 0.000 2.310 145 D HA -0.074 4.566 4.640 0.000 0.000 0.212 145 D C 1.763 177.988 176.300 -0.125 0.000 0.965 145 D CA 1.063 55.019 54.000 -0.074 0.000 0.879 145 D CB -0.189 40.578 40.800 -0.054 0.000 0.921 145 D HN 0.278 nan 8.370 nan 0.000 0.510 146 G N 0.273 109.013 108.800 -0.100 0.000 2.486 146 G HA2 -0.158 3.803 3.960 0.000 0.000 0.210 146 G HA3 -0.158 3.803 3.960 0.000 0.000 0.210 146 G C 1.542 176.336 174.900 -0.178 0.000 1.168 146 G CA 0.183 45.182 45.100 -0.168 0.000 0.820 146 G HN 0.157 nan 8.290 nan 0.000 0.544 147 R N -0.228 120.230 120.500 -0.071 0.000 2.143 147 R HA -0.178 4.162 4.340 0.000 0.000 0.239 147 R C 2.463 178.724 176.300 -0.065 0.000 1.126 147 R CA 2.055 58.130 56.100 -0.043 0.000 0.927 147 R CB -0.708 29.580 30.300 -0.019 0.000 0.860 147 R HN 0.266 nan 8.270 nan 0.000 0.433 148 L N 0.740 121.922 121.223 -0.069 0.000 2.010 148 L HA -0.304 4.036 4.340 0.000 0.000 0.219 148 L C 2.309 179.140 176.870 -0.065 0.000 1.077 148 L CA 2.101 56.909 54.840 -0.053 0.000 0.773 148 L CB -0.498 41.528 42.059 -0.054 0.000 0.892 148 L HN 0.382 nan 8.230 nan 0.000 0.436 149 M N -0.693 118.811 119.600 -0.159 0.000 2.115 149 M HA -0.253 4.227 4.480 0.000 0.000 0.258 149 M C 1.899 178.128 176.300 -0.119 0.000 1.071 149 M CA 1.561 56.738 55.300 -0.205 0.000 1.100 149 M CB -1.465 30.799 32.600 -0.560 0.000 1.292 149 M HN 0.326 nan 8.290 nan 0.000 0.415 150 E N 0.491 120.611 120.200 -0.133 0.000 2.413 150 E HA -0.139 4.211 4.350 0.000 0.000 0.204 150 E C 0.865 177.480 176.600 0.024 0.000 1.275 150 E CA 0.242 56.657 56.400 0.025 0.000 1.090 150 E CB -0.009 29.766 29.700 0.125 0.000 1.145 150 E HN 0.547 nan 8.360 nan 0.000 0.472 151 Q N -1.841 117.970 119.800 0.019 0.000 2.288 151 Q HA 0.001 4.341 4.340 0.000 0.000 0.213 151 Q C 1.555 177.588 176.000 0.055 0.000 0.724 151 Q CA -0.191 55.631 55.803 0.032 0.000 0.902 151 Q CB -0.174 28.579 28.738 0.025 0.000 1.286 151 Q HN 0.172 nan 8.270 nan 0.000 0.458 152 L N 1.236 122.501 121.223 0.069 0.000 1.976 152 L HA -0.033 4.307 4.340 0.000 0.000 0.209 152 L C 1.591 178.573 176.870 0.187 0.000 1.071 152 L CA 2.060 56.988 54.840 0.148 0.000 0.746 152 L CB -0.331 41.826 42.059 0.163 0.000 0.890 152 L HN 0.239 nan 8.230 nan 0.000 0.432 153 L N -1.179 120.126 121.223 0.136 0.000 2.513 153 L HA 0.128 4.468 4.340 0.000 0.000 0.222 153 L C 2.221 179.097 176.870 0.009 0.000 1.096 153 L CA 0.644 55.528 54.840 0.074 0.000 0.857 153 L CB -0.179 41.948 42.059 0.114 0.000 1.026 153 L HN 0.272 nan 8.230 nan 0.000 0.469 154 S N -0.129 115.585 115.700 0.023 0.000 2.653 154 S HA -0.082 4.388 4.470 0.000 0.000 0.233 154 S C 1.701 176.309 174.600 0.013 0.000 0.970 154 S CA 0.969 59.176 58.200 0.012 0.000 0.947 154 S CB -0.186 63.028 63.200 0.024 0.000 0.771 154 S HN 0.526 nan 8.310 nan 0.000 0.538 155 S N -0.434 115.265 115.700 -0.001 0.000 2.568 155 S HA 0.307 4.777 4.470 0.000 0.000 0.232 155 S C 0.226 174.789 174.600 -0.062 0.000 0.975 155 S CA -0.360 57.832 58.200 -0.014 0.000 0.949 155 S CB 0.745 63.949 63.200 0.006 0.000 0.829 155 S HN 0.191 nan 8.310 nan 0.000 0.479 156 V N 1.105 120.971 119.914 -0.079 0.000 2.864 156 V HA 0.684 4.804 4.120 0.000 0.000 0.378 156 V C 0.655 176.716 176.094 -0.056 0.000 1.346 156 V CA -0.007 62.224 62.300 -0.115 0.000 1.328 156 V CB -0.278 31.398 31.823 -0.244 0.000 1.361 156 V HN 0.814 nan 8.190 nan 0.000 0.641 157 G N 0.561 109.359 108.800 -0.003 0.000 2.373 157 G HA2 0.022 3.982 3.960 0.000 0.000 0.634 157 G HA3 0.022 3.982 3.960 0.000 0.000 0.634 157 G C -0.825 174.141 174.900 0.111 0.000 1.267 157 G CA -0.521 44.610 45.100 0.052 0.000 1.008 157 G HN 0.339 nan 8.290 nan 0.000 0.497 158 F N 0.239 120.184 119.950 -0.009 0.000 2.496 158 F HA 0.614 5.141 4.527 0.000 0.000 0.344 158 F C 0.713 176.524 175.800 0.018 0.000 1.155 158 F CA -0.222 57.776 58.000 -0.003 0.000 1.302 158 F CB 0.998 39.991 39.000 -0.012 0.000 1.159 158 F HN 1.035 nan 8.300 nan 0.000 0.595 159 C N 4.692 123.400 119.300 -0.987 0.000 3.046 159 C HA 0.714 5.174 4.460 0.000 0.000 0.388 159 C C -0.958 173.538 174.990 -0.823 0.000 1.041 159 C CA 0.046 58.595 59.018 -0.782 0.000 1.241 159 C CB 0.708 28.326 27.740 -0.204 0.000 1.638 159 C HN 1.088 nan 8.230 nan 0.000 0.539 160 T N 3.365 117.517 114.554 -0.669 0.000 2.749 160 T HA 0.456 4.806 4.350 0.000 0.000 0.310 160 T C -1.640 172.681 174.700 -0.632 0.000 1.496 160 T CA -0.568 61.284 62.100 -0.414 0.000 1.006 160 T CB 1.661 70.390 68.868 -0.231 0.000 1.457 160 T HN 0.869 nan 8.240 nan 0.000 0.497 161 E N 0.465 120.278 120.200 -0.644 0.000 2.214 161 E HA 0.763 5.113 4.350 0.000 0.000 0.274 161 E C -0.679 175.685 176.600 -0.393 0.000 0.977 161 E CA -0.904 54.966 56.400 -0.883 0.000 0.827 161 E CB 1.758 31.029 29.700 -0.715 0.000 1.130 161 E HN 0.523 nan 8.360 nan 0.000 0.394 162 V N -1.362 118.355 119.914 -0.329 0.000 3.242 162 V HA 0.386 4.506 4.120 0.000 0.000 0.298 162 V C -0.813 175.213 176.094 -0.113 0.000 1.352 162 V CA -1.260 60.943 62.300 -0.162 0.000 1.052 162 V CB 1.568 33.319 31.823 -0.120 0.000 1.101 162 V HN 0.832 nan 8.190 nan 0.000 0.446 163 E N 0.777 120.938 120.200 -0.066 0.000 2.398 163 E HA 0.119 4.469 4.350 0.000 0.000 0.263 163 E C 0.461 177.041 176.600 -0.034 0.000 1.046 163 E CA 0.256 56.631 56.400 -0.042 0.000 0.908 163 E CB 1.386 31.068 29.700 -0.029 0.000 0.963 163 E HN 0.902 nan 8.360 nan 0.000 0.431 164 E N 1.686 121.873 120.200 -0.022 0.000 2.463 164 E HA -0.188 4.162 4.350 0.000 0.000 0.201 164 E C 0.735 177.330 176.600 -0.009 0.000 1.045 164 E CA 1.024 57.417 56.400 -0.013 0.000 0.872 164 E CB 0.164 29.860 29.700 -0.006 0.000 0.797 164 E HN 0.452 nan 8.360 nan 0.000 0.538 165 D N -0.310 120.083 120.400 -0.012 0.000 2.347 165 D HA -0.141 4.499 4.640 0.000 0.000 0.215 165 D C 1.655 177.951 176.300 -0.007 0.000 0.976 165 D CA 0.495 54.490 54.000 -0.008 0.000 0.884 165 D CB -0.122 40.673 40.800 -0.009 0.000 0.915 165 D HN 0.343 nan 8.370 nan 0.000 0.526 166 L N -0.419 120.796 121.223 -0.012 0.000 2.470 166 L HA 0.265 4.605 4.340 0.000 0.000 0.219 166 L C 2.344 179.209 176.870 -0.008 0.000 1.071 166 L CA -0.093 54.740 54.840 -0.011 0.000 0.850 166 L CB 0.079 42.127 42.059 -0.018 0.000 1.040 166 L HN -0.124 nan 8.230 nan 0.000 0.475 167 I N 0.893 121.457 120.570 -0.010 0.000 2.315 167 I HA -0.339 3.831 4.170 0.000 0.000 0.251 167 I C 1.899 178.018 176.117 0.004 0.000 1.125 167 I CA 1.360 62.657 61.300 -0.005 0.000 1.392 167 I CB -0.207 37.792 38.000 -0.002 0.000 1.065 167 I HN 0.350 nan 8.210 nan 0.000 0.424 168 D N 0.814 121.217 120.400 0.005 0.000 2.178 168 D HA -0.111 4.529 4.640 0.000 0.000 0.202 168 D C 2.195 178.503 176.300 0.012 0.000 0.974 168 D CA 1.397 55.403 54.000 0.010 0.000 0.841 168 D CB -0.006 40.799 40.800 0.009 0.000 0.953 168 D HN 0.403 nan 8.370 nan 0.000 0.478 169 A N 1.118 123.943 122.820 0.009 0.000 1.832 169 A HA -0.083 4.237 4.320 0.000 0.000 0.214 169 A C 2.559 180.153 177.584 0.018 0.000 1.204 169 A CA 0.853 52.897 52.037 0.013 0.000 0.606 169 A CB -0.941 18.063 19.000 0.007 0.000 0.849 169 A HN 0.072 nan 8.150 nan 0.000 0.445 170 V N 0.539 120.461 119.914 0.013 0.000 2.311 170 V HA -0.369 3.752 4.120 0.000 0.000 0.256 170 V C 2.759 178.863 176.094 0.016 0.000 1.077 170 V CA 2.775 65.085 62.300 0.017 0.000 1.067 170 V CB -1.481 30.348 31.823 0.011 0.000 0.659 170 V HN 0.690 nan 8.190 nan 0.000 0.451 171 T N 0.054 114.616 114.554 0.014 0.000 2.635 171 T HA -0.203 4.147 4.350 0.000 0.000 0.267 171 T C 1.881 176.591 174.700 0.017 0.000 1.040 171 T CA 1.761 63.867 62.100 0.010 0.000 1.156 171 T CB -0.910 67.967 68.868 0.015 0.000 0.863 171 T HN 0.659 nan 8.240 nan 0.000 0.430 172 G N 1.082 109.905 108.800 0.040 0.000 2.469 172 G HA2 -0.119 3.841 3.960 0.000 0.000 0.220 172 G HA3 -0.119 3.841 3.960 0.000 0.000 0.220 172 G C 1.312 176.284 174.900 0.121 0.000 1.136 172 G CA 0.795 45.944 45.100 0.083 0.000 0.759 172 G HN 0.330 nan 8.290 nan 0.000 0.562 173 L N 1.001 122.267 121.223 0.072 0.000 1.958 173 L HA 0.148 4.488 4.340 0.000 0.000 0.215 173 L C 3.135 180.015 176.870 0.017 0.000 1.146 173 L CA 2.276 57.163 54.840 0.077 0.000 1.182 173 L CB -0.955 41.131 42.059 0.046 0.000 1.060 173 L HN 0.247 nan 8.230 nan 0.000 0.623 174 S N -0.507 115.192 115.700 -0.001 0.000 2.399 174 S HA -0.098 4.372 4.470 0.000 0.000 0.231 174 S C 2.012 176.561 174.600 -0.085 0.000 1.022 174 S CA 0.991 59.169 58.200 -0.036 0.000 0.983 174 S CB -1.469 61.737 63.200 0.010 0.000 0.803 174 S HN 0.616 nan 8.310 nan 0.000 0.480 175 G N 1.041 109.805 108.800 -0.059 0.000 2.491 175 G HA2 -0.155 3.805 3.960 0.000 0.000 0.218 175 G HA3 -0.155 3.805 3.960 0.000 0.000 0.218 175 G C 1.567 176.378 174.900 -0.148 0.000 1.180 175 G CA 1.150 46.208 45.100 -0.069 0.000 0.774 175 G HN 0.641 nan 8.290 nan 0.000 0.562 176 S N 0.312 115.876 115.700 -0.227 0.000 2.517 176 S HA 0.202 4.672 4.470 0.000 0.000 0.214 176 S C 2.339 176.308 174.600 -1.051 0.000 0.991 176 S CA 0.560 58.494 58.200 -0.443 0.000 0.906 176 S CB 0.193 63.248 63.200 -0.242 0.000 0.789 176 S HN 0.583 nan 8.310 nan 0.000 0.513 177 G N 3.584 111.859 108.800 -0.875 0.000 2.732 177 G HA2 -0.277 3.683 3.960 0.000 0.000 0.222 177 G HA3 -0.277 3.683 3.960 0.000 0.000 0.222 177 G C -0.799 173.644 174.900 -0.762 0.000 1.203 177 G CA 1.475 46.079 45.100 -0.827 0.000 0.780 177 G HN 0.384 nan 8.290 nan 0.000 0.621 178 P HA -0.229 nan 4.420 nan 0.000 0.219 178 P C 2.216 178.838 177.300 -1.129 0.000 1.158 178 P CA 2.587 65.194 63.100 -0.821 0.000 0.895 178 P CB -0.317 31.004 31.700 -0.632 0.000 0.792 179 A N -1.977 120.412 122.820 -0.718 0.000 1.978 179 A HA -0.235 4.085 4.320 0.000 0.000 0.220 179 A C 2.109 179.641 177.584 -0.086 0.000 1.170 179 A CA 1.508 53.362 52.037 -0.305 0.000 0.636 179 A CB -1.819 17.103 19.000 -0.130 0.000 0.810 179 A HN 0.274 nan 8.150 nan 0.000 0.448 180 Y N -0.445 119.764 120.300 -0.153 0.000 2.109 180 Y HA -0.138 4.412 4.550 0.000 0.000 0.285 180 Y C 3.058 178.922 175.900 -0.061 0.000 1.131 180 Y CA 0.368 58.421 58.100 -0.078 0.000 1.121 180 Y CB -0.505 37.904 38.460 -0.085 0.000 0.987 180 Y HN 0.349 nan 8.280 nan 0.000 0.495 181 A N 0.949 123.771 122.820 0.003 0.000 1.884 181 A HA -0.242 4.078 4.320 0.000 0.000 0.219 181 A C 2.060 179.711 177.584 0.112 0.000 1.197 181 A CA 1.875 53.907 52.037 -0.009 0.000 0.637 181 A CB -1.579 17.330 19.000 -0.152 0.000 0.827 181 A HN 0.554 nan 8.150 nan 0.000 0.450 182 F N 0.224 120.211 119.950 0.062 0.000 2.154 182 F HA -0.223 4.304 4.527 0.000 0.000 0.301 182 F C 2.777 178.615 175.800 0.064 0.000 1.087 182 F CA 1.122 59.151 58.000 0.049 0.000 1.274 182 F CB -0.636 38.383 39.000 0.033 0.000 1.009 182 F HN 0.206 nan 8.300 nan 0.000 0.485 183 T N 0.132 114.840 114.554 0.257 0.000 2.639 183 T HA -0.144 4.206 4.350 0.000 0.000 0.261 183 T C 2.289 177.085 174.700 0.159 0.000 1.053 183 T CA 1.152 63.363 62.100 0.185 0.000 1.158 183 T CB -0.735 68.234 68.868 0.168 0.000 0.863 183 T HN 0.300 nan 8.240 nan 0.000 0.413 184 A N 1.113 124.031 122.820 0.163 0.000 1.971 184 A HA -0.132 4.188 4.320 0.000 0.000 0.222 184 A C 2.319 179.982 177.584 0.132 0.000 1.182 184 A CA 1.542 53.675 52.037 0.160 0.000 0.649 184 A CB -1.041 18.066 19.000 0.178 0.000 0.818 184 A HN 0.476 nan 8.150 nan 0.000 0.458 185 L N -1.283 120.026 121.223 0.143 0.000 2.007 185 L HA -0.154 4.186 4.340 0.000 0.000 0.205 185 L C 2.439 179.366 176.870 0.094 0.000 1.073 185 L CA 1.708 56.621 54.840 0.121 0.000 0.744 185 L CB -0.559 41.593 42.059 0.154 0.000 0.898 185 L HN 0.423 nan 8.230 nan 0.000 0.435 186 D N -0.238 120.223 120.400 0.102 0.000 2.228 186 D HA -0.201 4.439 4.640 0.000 0.000 0.203 186 D C 1.946 178.281 176.300 0.060 0.000 0.988 186 D CA 1.265 55.307 54.000 0.070 0.000 0.864 186 D CB 0.231 41.075 40.800 0.072 0.000 0.928 186 D HN 0.340 nan 8.370 nan 0.000 0.469 187 A N -0.023 122.840 122.820 0.071 0.000 1.832 187 A HA -0.057 4.263 4.320 0.000 0.000 0.214 187 A C 2.380 179.989 177.584 0.040 0.000 1.204 187 A CA 1.177 53.249 52.037 0.058 0.000 0.606 187 A CB -1.005 18.039 19.000 0.073 0.000 0.849 187 A HN 0.302 nan 8.150 nan 0.000 0.445 188 L N -0.296 120.952 121.223 0.042 0.000 1.978 188 L HA -0.225 4.115 4.340 0.000 0.000 0.218 188 L C 2.132 179.015 176.870 0.021 0.000 1.075 188 L CA 1.222 56.076 54.840 0.025 0.000 0.767 188 L CB -0.669 41.408 42.059 0.030 0.000 0.890 188 L HN 0.401 nan 8.230 nan 0.000 0.434 189 A N -0.829 122.008 122.820 0.029 0.000 3.052 189 A HA 0.059 4.379 4.320 0.000 0.000 0.266 189 A C 0.283 177.879 177.584 0.020 0.000 1.855 189 A CA 0.615 52.665 52.037 0.022 0.000 1.473 189 A CB -0.480 18.535 19.000 0.025 0.000 1.038 189 A HN 0.497 nan 8.150 nan 0.000 0.619 190 D N -0.750 119.659 120.400 0.016 0.000 1.689 190 D HA 0.010 4.650 4.640 0.000 0.000 0.643 190 D C 1.758 178.063 176.300 0.008 0.000 0.804 190 D CA 1.026 55.035 54.000 0.014 0.000 1.125 190 D CB -0.614 40.198 40.800 0.020 0.000 1.506 190 D HN 0.361 nan 8.370 nan 0.000 0.499 191 G N 0.401 109.205 108.800 0.007 0.000 2.425 191 G HA2 0.019 3.979 3.960 0.000 0.000 0.213 191 G HA3 0.019 3.979 3.960 0.000 0.000 0.213 191 G C 1.560 176.459 174.900 -0.001 0.000 1.201 191 G CA 1.240 46.340 45.100 -0.000 0.000 0.799 191 G HN 0.317 nan 8.290 nan 0.000 0.534 192 G N 0.574 109.374 108.800 0.000 0.000 2.503 192 G HA2 -0.211 3.749 3.960 0.000 0.000 0.221 192 G HA3 -0.211 3.749 3.960 0.000 0.000 0.221 192 G C 1.786 176.686 174.900 -0.000 0.000 1.131 192 G CA 1.626 46.725 45.100 -0.001 0.000 0.756 192 G HN 0.362 nan 8.290 nan 0.000 0.572 193 V N 0.741 120.656 119.914 0.002 0.000 2.295 193 V HA -0.144 3.976 4.120 0.000 0.000 0.246 193 V C 2.580 178.674 176.094 -0.000 0.000 1.049 193 V CA 2.073 64.374 62.300 0.002 0.000 1.024 193 V CB -0.551 31.275 31.823 0.004 0.000 0.648 193 V HN 0.357 nan 8.190 nan 0.000 0.447 194 K N -0.316 120.084 120.400 -0.000 0.000 2.286 194 K HA -0.166 4.154 4.320 0.000 0.000 0.203 194 K C 1.222 177.819 176.600 -0.004 0.000 1.045 194 K CA 1.221 57.507 56.287 -0.002 0.000 0.935 194 K CB -0.051 32.448 32.500 -0.002 0.000 0.737 194 K HN 0.335 nan 8.250 nan 0.000 0.460 195 M N 0.095 119.692 119.600 -0.005 0.000 2.756 195 M HA 0.202 4.682 4.480 0.000 0.000 0.320 195 M C 0.771 177.068 176.300 -0.006 0.000 1.245 195 M CA 0.190 55.486 55.300 -0.007 0.000 0.972 195 M CB 0.017 32.612 32.600 -0.009 0.000 1.327 195 M HN 0.305 nan 8.290 nan 0.000 0.505 196 G N 1.013 109.810 108.800 -0.004 0.000 3.035 196 G HA2 -0.200 3.760 3.960 0.000 0.000 0.242 196 G HA3 -0.200 3.760 3.960 0.000 0.000 0.242 196 G C -0.198 174.700 174.900 -0.002 0.000 1.524 196 G CA -0.502 44.595 45.100 -0.004 0.000 1.038 196 G HN 0.440 nan 8.290 nan 0.000 0.561 197 L N 1.626 122.848 121.223 -0.002 0.000 3.859 197 L HA -0.117 4.223 4.340 0.000 0.000 0.521 197 L C -1.652 175.218 176.870 -0.000 0.000 0.998 197 L CA 0.591 55.430 54.840 -0.001 0.000 0.795 197 L CB -0.851 41.208 42.059 -0.000 0.000 0.241 197 L HN 0.699 nan 8.230 nan 0.000 0.965 198 P HA 0.127 nan 4.420 nan 0.000 0.280 198 P C 0.094 177.395 177.300 0.001 0.000 1.244 198 P CA -0.625 62.475 63.100 -0.000 0.000 0.784 198 P CB 1.385 33.085 31.700 -0.001 0.000 0.913 199 R N 4.206 124.707 120.500 0.001 0.000 2.162 199 R HA -0.233 4.107 4.340 0.000 0.000 0.245 199 R C 2.188 178.490 176.300 0.002 0.000 1.129 199 R CA 2.233 58.334 56.100 0.002 0.000 0.940 199 R CB -0.910 29.391 30.300 0.001 0.000 0.875 199 R HN 0.435 nan 8.270 nan 0.000 0.437 200 R N -0.527 119.974 120.500 0.000 0.000 2.147 200 R HA -0.175 4.165 4.340 0.000 0.000 0.225 200 R C 2.283 178.585 176.300 0.002 0.000 1.120 200 R CA 1.893 57.993 56.100 0.000 0.000 0.891 200 R CB -1.060 29.239 30.300 -0.002 0.000 0.822 200 R HN 0.275 nan 8.270 nan 0.000 0.433 201 L N 0.850 122.074 121.223 0.002 0.000 2.113 201 L HA -0.326 4.014 4.340 0.000 0.000 0.221 201 L C 2.114 178.988 176.870 0.005 0.000 1.084 201 L CA 2.377 57.219 54.840 0.003 0.000 0.787 201 L CB -0.746 41.314 42.059 0.001 0.000 0.893 201 L HN 0.358 nan 8.230 nan 0.000 0.440 202 A N -1.183 121.640 122.820 0.006 0.000 1.841 202 A HA -0.175 4.145 4.320 0.000 0.000 0.216 202 A C 2.231 179.823 177.584 0.013 0.000 1.199 202 A CA 2.422 54.464 52.037 0.008 0.000 0.621 202 A CB -1.308 17.697 19.000 0.007 0.000 0.835 202 A HN 0.319 nan 8.150 nan 0.000 0.445 203 V N 0.780 120.703 119.914 0.014 0.000 2.250 203 V HA -0.363 3.757 4.120 0.000 0.000 0.250 203 V C 2.793 178.901 176.094 0.022 0.000 1.060 203 V CA 2.450 64.762 62.300 0.019 0.000 1.030 203 V CB -1.011 30.820 31.823 0.012 0.000 0.643 203 V HN 0.522 nan 8.190 nan 0.000 0.445 204 R N -0.060 120.449 120.500 0.015 0.000 2.096 204 R HA -0.136 4.204 4.340 0.000 0.000 0.240 204 R C 2.158 178.468 176.300 0.017 0.000 1.139 204 R CA 1.605 57.714 56.100 0.014 0.000 0.952 204 R CB -1.361 28.944 30.300 0.008 0.000 0.854 204 R HN 0.467 nan 8.270 nan 0.000 0.436 205 L N -0.179 121.053 121.223 0.014 0.000 2.027 205 L HA -0.032 4.308 4.340 0.000 0.000 0.206 205 L C 2.622 179.504 176.870 0.019 0.000 1.074 205 L CA 1.616 56.464 54.840 0.013 0.000 0.745 205 L CB -1.077 40.987 42.059 0.009 0.000 0.898 205 L HN 0.313 nan 8.230 nan 0.000 0.433 206 G N -0.183 108.631 108.800 0.024 0.000 2.529 206 G HA2 -0.349 3.611 3.960 0.000 0.000 0.219 206 G HA3 -0.349 3.611 3.960 0.000 0.000 0.219 206 G C 1.752 176.677 174.900 0.041 0.000 1.177 206 G CA 1.147 46.267 45.100 0.032 0.000 0.773 206 G HN 0.479 nan 8.290 nan 0.000 0.573 207 A N 0.319 123.167 122.820 0.046 0.000 1.869 207 A HA -0.257 4.063 4.320 0.000 0.000 0.218 207 A C 2.355 179.964 177.584 0.042 0.000 1.203 207 A CA 2.742 54.812 52.037 0.055 0.000 0.638 207 A CB -0.820 18.211 19.000 0.052 0.000 0.831 207 A HN 0.449 nan 8.150 nan 0.000 0.450 208 Q N -0.175 119.642 119.800 0.029 0.000 2.173 208 Q HA -0.157 4.183 4.340 0.000 0.000 0.208 208 Q C 1.975 177.986 176.000 0.019 0.000 0.989 208 Q CA 2.521 58.337 55.803 0.020 0.000 0.872 208 Q CB -0.684 28.062 28.738 0.013 0.000 0.909 208 Q HN 0.618 nan 8.270 nan 0.000 0.420 209 A N 0.036 122.869 122.820 0.022 0.000 1.841 209 A HA -0.126 4.194 4.320 0.000 0.000 0.214 209 A C 2.150 179.751 177.584 0.027 0.000 1.195 209 A CA 1.514 53.564 52.037 0.021 0.000 0.611 209 A CB -0.937 18.076 19.000 0.022 0.000 0.835 209 A HN 0.443 nan 8.150 nan 0.000 0.443 210 L N -0.490 120.757 121.223 0.039 0.000 2.013 210 L HA -0.220 4.120 4.340 0.000 0.000 0.212 210 L C 2.627 179.519 176.870 0.036 0.000 1.073 210 L CA 1.200 56.067 54.840 0.045 0.000 0.753 210 L CB -0.781 41.313 42.059 0.059 0.000 0.890 210 L HN 0.418 nan 8.230 nan 0.000 0.432 211 L N 0.596 121.840 121.223 0.035 0.000 1.978 211 L HA -0.198 4.142 4.340 0.000 0.000 0.218 211 L C 2.432 179.311 176.870 0.015 0.000 1.075 211 L CA 2.635 57.492 54.840 0.028 0.000 0.767 211 L CB -1.706 40.368 42.059 0.026 0.000 0.890 211 L HN 0.316 nan 8.230 nan 0.000 0.434 212 G N -0.977 107.827 108.800 0.007 0.000 2.480 212 G HA2 -0.284 3.676 3.960 0.000 0.000 0.216 212 G HA3 -0.284 3.676 3.960 0.000 0.000 0.216 212 G C 1.715 176.612 174.900 -0.004 0.000 1.200 212 G CA 1.635 46.730 45.100 -0.008 0.000 0.782 212 G HN 0.679 nan 8.290 nan 0.000 0.554 213 A N 1.280 124.106 122.820 0.011 0.000 1.903 213 A HA 0.044 4.364 4.320 0.000 0.000 0.219 213 A C 2.852 180.450 177.584 0.022 0.000 1.191 213 A CA 2.993 55.041 52.037 0.019 0.000 0.638 213 A CB -1.096 17.922 19.000 0.031 0.000 0.823 213 A HN 1.008 nan 8.150 nan 0.000 0.451 214 A N -0.411 122.424 122.820 0.026 0.000 1.834 214 A HA -0.237 4.083 4.320 0.000 0.000 0.216 214 A C 2.147 179.756 177.584 0.042 0.000 1.203 214 A CA 2.357 54.412 52.037 0.030 0.000 0.621 214 A CB -0.737 18.281 19.000 0.030 0.000 0.841 214 A HN 0.568 nan 8.150 nan 0.000 0.446 215 K N -1.248 119.175 120.400 0.038 0.000 2.089 215 K HA -0.210 4.110 4.320 0.000 0.000 0.210 215 K C 2.195 178.815 176.600 0.033 0.000 1.048 215 K CA 1.904 58.223 56.287 0.053 0.000 0.926 215 K CB -0.252 32.216 32.500 -0.054 0.000 0.714 215 K HN 0.457 nan 8.250 nan 0.000 0.448 216 M N 0.362 119.952 119.600 -0.017 0.000 2.073 216 M HA -0.223 4.257 4.480 0.000 0.000 0.258 216 M C 2.263 178.585 176.300 0.037 0.000 1.070 216 M CA 1.454 56.746 55.300 -0.013 0.000 1.103 216 M CB -0.547 32.049 32.600 -0.006 0.000 1.321 216 M HN 0.288 nan 8.290 nan 0.000 0.405 217 L N 0.635 121.883 121.223 0.041 0.000 2.017 217 L HA -0.179 4.161 4.340 0.000 0.000 0.208 217 L C 2.194 179.088 176.870 0.041 0.000 1.073 217 L CA 1.694 56.555 54.840 0.034 0.000 0.745 217 L CB -0.886 41.184 42.059 0.019 0.000 0.894 217 L HN 0.254 nan 8.230 nan 0.000 0.432 218 L N -1.228 120.037 121.223 0.070 0.000 1.971 218 L HA -0.288 4.052 4.340 0.000 0.000 0.215 218 L C 2.522 179.420 176.870 0.046 0.000 1.072 218 L CA 1.641 56.506 54.840 0.041 0.000 0.758 218 L CB -1.098 40.999 42.059 0.064 0.000 0.889 218 L HN 0.344 nan 8.230 nan 0.000 0.433 219 H N -1.126 117.924 119.070 -0.034 0.000 2.521 219 H HA 0.013 4.569 4.556 -0.000 0.000 0.286 219 H C 1.437 176.752 175.328 -0.022 0.000 1.034 219 H CA 0.368 56.401 56.048 -0.025 0.000 1.278 219 H CB -0.233 29.520 29.762 -0.014 0.000 1.386 219 H HN 0.186 nan 8.280 nan 0.000 0.567 220 S N 0.198 115.959 115.700 0.101 0.000 2.645 220 S HA 0.065 4.535 4.470 0.000 0.000 0.266 220 S C 1.306 175.916 174.600 0.017 0.000 1.258 220 S CA -0.350 57.880 58.200 0.051 0.000 0.990 220 S CB 0.901 64.126 63.200 0.042 0.000 0.967 220 S HN 0.658 nan 8.310 nan 0.000 0.556 221 E N 0.541 120.750 120.200 0.015 0.000 2.511 221 E HA 0.196 4.546 4.350 0.000 0.000 0.209 221 E C -0.145 176.463 176.600 0.013 0.000 0.986 221 E CA -0.452 55.950 56.400 0.003 0.000 0.974 221 E CB 0.054 29.757 29.700 0.005 0.000 1.030 221 E HN 0.430 nan 8.360 nan 0.000 0.490 222 Q N 1.248 121.064 119.800 0.027 0.000 2.492 222 Q HA 0.069 4.409 4.340 0.000 0.000 0.238 222 Q C -0.284 175.760 176.000 0.074 0.000 1.045 222 Q CA 0.194 56.029 55.803 0.054 0.000 0.934 222 Q CB 0.495 29.264 28.738 0.053 0.000 1.276 222 Q HN 0.292 nan 8.270 nan 0.000 0.521 223 H N 1.833 120.902 119.070 -0.001 0.000 2.489 223 H HA 0.162 4.718 4.556 0.000 0.000 0.322 223 H C -1.822 173.508 175.328 0.003 0.000 1.091 223 H CA -2.313 53.734 56.048 -0.002 0.000 1.291 223 H CB 1.241 31.002 29.762 -0.002 0.000 1.436 223 H HN 0.191 nan 8.280 nan 0.000 0.480 224 P HA -0.185 nan 4.420 nan 0.000 0.219 224 P C 1.277 178.710 177.300 0.221 0.000 1.151 224 P CA 2.230 65.474 63.100 0.241 0.000 0.850 224 P CB 0.062 31.866 31.700 0.172 0.000 0.784 225 G N -0.634 108.321 108.800 0.258 0.000 2.414 225 G HA2 -0.270 3.690 3.960 0.000 0.000 0.215 225 G HA3 -0.270 3.690 3.960 0.000 0.000 0.215 225 G C 1.663 176.537 174.900 -0.042 0.000 1.188 225 G CA 0.620 45.687 45.100 -0.055 0.000 0.783 225 G HN 0.236 nan 8.290 nan 0.000 0.537 226 Q N -0.026 119.754 119.800 -0.034 0.000 2.297 226 Q HA 0.079 4.419 4.340 0.000 0.000 0.208 226 Q C 2.372 178.382 176.000 0.018 0.000 0.981 226 Q CA 0.924 56.722 55.803 -0.008 0.000 0.876 226 Q CB -0.273 28.477 28.738 0.019 0.000 0.921 226 Q HN 0.552 nan 8.270 nan 0.000 0.446 227 L N -0.688 120.560 121.223 0.043 0.000 2.202 227 L HA -0.012 4.328 4.340 0.000 0.000 0.205 227 L C 2.363 179.250 176.870 0.028 0.000 1.083 227 L CA 0.854 55.717 54.840 0.038 0.000 0.790 227 L CB -0.455 41.635 42.059 0.050 0.000 0.942 227 L HN 0.165 nan 8.230 nan 0.000 0.452 228 K N 0.753 121.172 120.400 0.031 0.000 2.002 228 K HA -0.209 4.111 4.320 0.000 0.000 0.209 228 K C 1.488 178.093 176.600 0.008 0.000 1.048 228 K CA 2.049 58.350 56.287 0.023 0.000 0.930 228 K CB -0.010 32.506 32.500 0.025 0.000 0.714 228 K HN 0.158 nan 8.250 nan 0.000 0.438 229 D N 0.772 121.170 120.400 -0.003 0.000 2.212 229 D HA -0.203 4.437 4.640 0.000 0.000 0.197 229 D C 1.652 177.951 176.300 -0.002 0.000 1.004 229 D CA 1.679 55.673 54.000 -0.010 0.000 0.864 229 D CB -0.858 39.930 40.800 -0.020 0.000 1.027 229 D HN 0.227 nan 8.370 nan 0.000 0.455 230 N N -0.238 118.463 118.700 0.001 0.000 2.165 230 N HA -0.169 4.571 4.740 0.000 0.000 0.200 230 N C 1.188 176.701 175.510 0.005 0.000 0.991 230 N CA 1.109 54.161 53.050 0.004 0.000 0.904 230 N CB -0.494 37.998 38.487 0.008 0.000 1.068 230 N HN 0.100 nan 8.380 nan 0.000 0.530 231 V N -0.796 119.123 119.914 0.008 0.000 3.416 231 V HA 0.172 4.292 4.120 0.000 0.000 0.334 231 V C 0.473 176.572 176.094 0.009 0.000 1.271 231 V CA 0.006 62.312 62.300 0.009 0.000 1.274 231 V CB -0.617 31.212 31.823 0.011 0.000 1.153 231 V HN 0.131 nan 8.190 nan 0.000 0.433 232 S N -0.070 115.635 115.700 0.008 0.000 2.521 232 S HA 0.593 5.063 4.470 0.000 0.000 0.295 232 S C -0.233 174.374 174.600 0.012 0.000 1.098 232 S CA -0.355 57.852 58.200 0.012 0.000 0.999 232 S CB 1.787 64.992 63.200 0.008 0.000 1.034 232 S HN 0.333 nan 8.310 nan 0.000 0.483 233 S N 5.737 121.449 115.700 0.020 0.000 2.429 233 S HA 0.337 4.808 4.470 0.000 0.000 0.302 233 S C -1.800 172.818 174.600 0.030 0.000 1.115 233 S CA -1.059 57.153 58.200 0.020 0.000 1.095 233 S CB 1.413 64.624 63.200 0.018 0.000 0.987 233 S HN 0.562 nan 8.310 nan 0.000 0.474 234 P HA -0.241 nan 4.420 nan 0.000 0.222 234 P C 1.610 178.938 177.300 0.047 0.000 1.157 234 P CA 1.662 64.775 63.100 0.021 0.000 0.905 234 P CB -0.086 31.621 31.700 0.012 0.000 0.792 235 G N -1.341 107.488 108.800 0.048 0.000 2.877 235 G HA2 0.090 4.050 3.960 0.000 0.000 0.211 235 G HA3 0.090 4.050 3.960 0.000 0.000 0.211 235 G C 0.858 175.840 174.900 0.137 0.000 1.367 235 G CA 1.363 46.502 45.100 0.065 0.000 0.807 235 G HN 0.608 nan 8.290 nan 0.000 0.666 236 G N -3.573 105.297 108.800 0.116 0.000 2.696 236 G HA2 0.571 4.531 3.960 0.000 0.000 0.151 236 G HA3 0.571 4.531 3.960 0.000 0.000 0.151 236 G C 0.531 175.491 174.900 0.102 0.000 1.197 236 G CA 1.446 46.688 45.100 0.237 0.000 1.053 236 G HN 1.698 nan 8.290 nan 0.000 0.546 237 A N -2.046 120.778 122.820 0.006 0.000 4.095 237 A HA -0.282 4.038 4.320 0.000 0.000 0.309 237 A C 2.114 179.732 177.584 0.057 0.000 2.021 237 A CA 2.925 54.963 52.037 0.003 0.000 0.834 237 A CB -2.061 16.939 19.000 -0.000 0.000 1.337 237 A HN 1.766 nan 8.150 nan 0.000 0.509 238 T N -0.353 114.232 114.554 0.052 0.000 2.612 238 T HA -0.023 4.327 4.350 0.000 0.000 0.259 238 T C 1.901 176.641 174.700 0.067 0.000 1.065 238 T CA 2.094 64.221 62.100 0.044 0.000 1.167 238 T CB -0.427 68.456 68.868 0.026 0.000 0.863 238 T HN 1.019 nan 8.240 nan 0.000 0.407 239 I N 1.004 121.618 120.570 0.073 0.000 2.229 239 I HA -0.281 3.889 4.170 0.000 0.000 0.250 239 I C 2.225 178.376 176.117 0.056 0.000 1.096 239 I CA 1.706 63.035 61.300 0.048 0.000 1.358 239 I CB -0.396 37.626 38.000 0.036 0.000 1.047 239 I HN 0.418 nan 8.210 nan 0.000 0.422 240 H N -0.210 118.877 119.070 0.028 0.000 2.333 240 H HA -0.038 4.518 4.556 0.000 0.000 0.302 240 H C 2.209 177.563 175.328 0.044 0.000 1.075 240 H CA 1.316 57.395 56.048 0.051 0.000 1.348 240 H CB -0.208 29.571 29.762 0.027 0.000 1.393 240 H HN 0.476 nan 8.280 nan 0.000 0.509 241 A N 1.613 124.513 122.820 0.133 0.000 1.873 241 A HA -0.174 4.146 4.320 0.000 0.000 0.218 241 A C 2.667 180.256 177.584 0.008 0.000 1.193 241 A CA 1.351 53.413 52.037 0.041 0.000 0.629 241 A CB -1.064 17.939 19.000 0.006 0.000 0.826 241 A HN 0.265 nan 8.150 nan 0.000 0.447 242 L N -1.547 119.684 121.223 0.013 0.000 1.978 242 L HA -0.327 4.013 4.340 0.000 0.000 0.218 242 L C 2.639 179.543 176.870 0.057 0.000 1.075 242 L CA 2.240 57.081 54.840 0.001 0.000 0.767 242 L CB -1.107 40.957 42.059 0.008 0.000 0.890 242 L HN 0.690 nan 8.230 nan 0.000 0.434 243 H N -0.825 118.215 119.070 -0.050 0.000 2.400 243 H HA -0.238 4.318 4.556 -0.000 0.000 0.295 243 H C 2.367 177.672 175.328 -0.038 0.000 1.118 243 H CA 1.531 57.547 56.048 -0.052 0.000 1.256 243 H CB 0.222 29.930 29.762 -0.090 0.000 1.365 243 H HN 0.110 nan 8.280 nan 0.000 0.502 244 V N 0.618 120.550 119.914 0.030 0.000 2.427 244 V HA -0.223 3.897 4.120 0.000 0.000 0.248 244 V C 2.353 178.424 176.094 -0.038 0.000 1.051 244 V CA 1.584 63.845 62.300 -0.065 0.000 1.048 244 V CB -0.268 31.519 31.823 -0.060 0.000 0.666 244 V HN 0.377 nan 8.190 nan 0.000 0.456 245 L N -0.824 120.371 121.223 -0.046 0.000 2.007 245 L HA -0.080 4.260 4.340 0.000 0.000 0.205 245 L C 2.664 179.584 176.870 0.083 0.000 1.073 245 L CA 1.430 56.233 54.840 -0.063 0.000 0.744 245 L CB -0.901 40.998 42.059 -0.267 0.000 0.898 245 L HN 0.225 nan 8.230 nan 0.000 0.435 246 E N 0.070 120.332 120.200 0.103 0.000 2.187 246 E HA -0.228 4.122 4.350 0.000 0.000 0.199 246 E C 2.124 178.793 176.600 0.116 0.000 1.004 246 E CA 1.409 57.886 56.400 0.128 0.000 0.813 246 E CB -0.312 29.462 29.700 0.123 0.000 0.736 246 E HN 0.302 nan 8.360 nan 0.000 0.468 247 S N -0.630 115.128 115.700 0.096 0.000 2.650 247 S HA 0.084 4.554 4.470 0.000 0.000 0.219 247 S C 1.399 176.021 174.600 0.038 0.000 0.960 247 S CA 0.541 58.772 58.200 0.050 0.000 0.925 247 S CB 0.249 63.428 63.200 -0.035 0.000 0.775 247 S HN 0.394 nan 8.310 nan 0.000 0.525 248 G N -0.232 108.607 108.800 0.066 0.000 3.228 248 G HA2 0.426 4.386 3.960 0.000 0.000 0.245 248 G HA3 0.426 4.386 3.960 0.000 0.000 0.245 248 G C 0.826 175.782 174.900 0.094 0.000 1.051 248 G CA 0.155 45.300 45.100 0.074 0.000 0.809 248 G HN 0.596 nan 8.290 nan 0.000 0.531 249 G N 0.287 109.147 108.800 0.100 0.000 2.198 249 G HA2 -0.364 3.596 3.960 0.000 0.000 0.260 249 G HA3 -0.364 3.596 3.960 0.000 0.000 0.260 249 G C 0.797 175.752 174.900 0.092 0.000 1.025 249 G CA 0.540 45.684 45.100 0.074 0.000 0.769 249 G HN 0.564 nan 8.290 nan 0.000 0.507 250 F N 1.057 121.004 119.950 -0.005 0.000 2.120 250 F HA -0.127 4.400 4.527 -0.000 0.000 0.300 250 F C 2.615 178.406 175.800 -0.016 0.000 1.095 250 F CA 2.300 60.294 58.000 -0.010 0.000 1.249 250 F CB -0.052 38.949 39.000 0.001 0.000 0.995 250 F HN 0.217 nan 8.300 nan 0.000 0.480 251 R N 0.673 121.188 120.500 0.024 0.000 2.096 251 R HA -0.128 4.212 4.340 0.000 0.000 0.240 251 R C 2.093 178.298 176.300 -0.158 0.000 1.139 251 R CA 1.308 57.361 56.100 -0.078 0.000 0.952 251 R CB -1.371 28.942 30.300 0.020 0.000 0.854 251 R HN 0.323 nan 8.270 nan 0.000 0.436 252 S N 0.738 116.379 115.700 -0.098 0.000 2.138 252 S HA -0.088 4.382 4.470 0.000 0.000 0.186 252 S C 1.815 176.314 174.600 -0.170 0.000 1.409 252 S CA 0.355 58.495 58.200 -0.101 0.000 2.447 252 S CB -0.391 62.776 63.200 -0.054 0.000 0.289 252 S HN 0.167 nan 8.310 nan 0.000 0.349 253 L N 0.369 121.509 121.223 -0.138 0.000 3.277 253 L HA -0.350 3.990 4.340 0.000 0.000 0.197 253 L C 2.029 178.748 176.870 -0.251 0.000 4.141 253 L CA 2.133 56.871 54.840 -0.170 0.000 0.523 253 L CB -1.805 40.157 42.059 -0.162 0.000 3.225 253 L HN 0.499 nan 8.230 nan 0.000 0.397 254 L N -1.967 119.044 121.223 -0.352 0.000 1.997 254 L HA -0.301 4.039 4.340 0.000 0.000 0.216 254 L C 2.442 179.132 176.870 -0.300 0.000 1.074 254 L CA 1.856 56.453 54.840 -0.406 0.000 0.763 254 L CB -0.553 41.251 42.059 -0.425 0.000 0.890 254 L HN 0.397 nan 8.230 nan 0.000 0.434 255 I N 0.214 120.658 120.570 -0.210 0.000 2.069 255 I HA -0.319 3.851 4.170 0.000 0.000 0.237 255 I C 2.266 178.306 176.117 -0.129 0.000 1.053 255 I CA 1.769 62.986 61.300 -0.138 0.000 1.311 255 I CB -1.687 36.255 38.000 -0.097 0.000 1.030 255 I HN 0.347 nan 8.210 nan 0.000 0.398 256 N N 1.430 120.056 118.700 -0.123 0.000 2.089 256 N HA -0.228 4.512 4.740 0.000 0.000 0.198 256 N C 1.870 177.311 175.510 -0.114 0.000 1.017 256 N CA 2.144 55.135 53.050 -0.099 0.000 0.880 256 N CB -0.642 37.789 38.487 -0.092 0.000 1.042 256 N HN 0.498 nan 8.380 nan 0.000 0.446 257 A N 0.327 123.031 122.820 -0.193 0.000 1.845 257 A HA -0.086 4.234 4.320 0.000 0.000 0.215 257 A C 2.278 179.779 177.584 -0.138 0.000 1.195 257 A CA 1.555 53.447 52.037 -0.242 0.000 0.616 257 A CB -0.984 17.672 19.000 -0.573 0.000 0.832 257 A HN 0.151 nan 8.150 nan 0.000 0.443 258 V N 0.451 120.276 119.914 -0.148 0.000 3.383 258 V HA -0.126 3.994 4.120 0.000 0.000 0.272 258 V C 2.119 178.214 176.094 0.002 0.000 1.181 258 V CA 1.941 64.242 62.300 0.001 0.000 1.171 258 V CB -0.511 31.314 31.823 0.005 0.000 0.800 258 V HN 0.736 nan 8.190 nan 0.000 0.515 259 E N -0.624 119.559 120.200 -0.027 0.000 2.473 259 E HA 0.126 4.476 4.350 0.000 0.000 0.204 259 E C 1.843 178.439 176.600 -0.006 0.000 0.994 259 E CA 0.768 57.158 56.400 -0.016 0.000 0.945 259 E CB 0.550 30.233 29.700 -0.029 0.000 0.990 259 E HN 0.541 nan 8.360 nan 0.000 0.493 260 A N 0.229 123.046 122.820 -0.005 0.000 2.085 260 A HA 0.076 4.396 4.320 0.000 0.000 0.208 260 A C 2.093 179.694 177.584 0.028 0.000 1.191 260 A CA 0.738 52.778 52.037 0.006 0.000 0.799 260 A CB -0.067 18.931 19.000 -0.004 0.000 0.877 260 A HN 0.210 nan 8.150 nan 0.000 0.473 261 S N -0.282 115.450 115.700 0.052 0.000 2.343 261 S HA -0.232 4.238 4.470 0.000 0.000 0.219 261 S C 2.190 176.818 174.600 0.047 0.000 1.033 261 S CA 1.991 60.235 58.200 0.074 0.000 1.014 261 S CB -1.020 62.260 63.200 0.133 0.000 0.915 261 S HN 0.906 nan 8.310 nan 0.000 0.435 262 C N 1.804 121.128 119.300 0.041 0.000 2.442 262 C HA 0.005 4.465 4.460 0.000 0.000 0.279 262 C C 2.519 177.521 174.990 0.019 0.000 1.237 262 C CA 0.829 59.863 59.018 0.027 0.000 1.722 262 C CB -1.763 25.991 27.740 0.023 0.000 2.056 262 C HN 0.620 nan 8.230 nan 0.000 0.469 263 I N 1.584 122.163 120.570 0.015 0.000 2.181 263 I HA -0.190 3.980 4.170 0.000 0.000 0.247 263 I C 2.724 178.849 176.117 0.013 0.000 1.081 263 I CA 2.141 63.448 61.300 0.011 0.000 1.340 263 I CB -1.468 36.535 38.000 0.007 0.000 1.036 263 I HN 0.494 nan 8.210 nan 0.000 0.417 264 R N 0.837 121.347 120.500 0.017 0.000 2.115 264 R HA -0.089 4.251 4.340 0.000 0.000 0.226 264 R C 2.185 178.496 176.300 0.019 0.000 1.100 264 R CA 1.853 57.964 56.100 0.018 0.000 0.980 264 R CB -0.927 29.386 30.300 0.021 0.000 0.875 264 R HN 0.273 nan 8.270 nan 0.000 0.445 265 T N 0.751 115.318 114.554 0.021 0.000 2.746 265 T HA -0.093 4.257 4.350 0.000 0.000 0.267 265 T C 1.693 176.404 174.700 0.018 0.000 1.039 265 T CA 1.632 63.744 62.100 0.021 0.000 1.142 265 T CB -0.151 68.730 68.868 0.021 0.000 0.866 265 T HN 0.328 nan 8.240 nan 0.000 0.444 266 R N 1.147 121.657 120.500 0.016 0.000 2.080 266 R HA -0.090 4.250 4.340 0.000 0.000 0.236 266 R C 2.482 178.791 176.300 0.015 0.000 1.137 266 R CA 1.552 57.661 56.100 0.014 0.000 0.943 266 R CB -0.352 29.955 30.300 0.011 0.000 0.846 266 R HN 0.538 nan 8.270 nan 0.000 0.431 267 E N 0.694 120.903 120.200 0.014 0.000 2.273 267 E HA -0.189 4.161 4.350 0.000 0.000 0.198 267 E C 1.996 178.607 176.600 0.017 0.000 1.002 267 E CA 0.847 57.255 56.400 0.014 0.000 0.828 267 E CB -0.082 29.625 29.700 0.013 0.000 0.747 267 E HN 0.387 nan 8.360 nan 0.000 0.491 268 L N 0.613 121.847 121.223 0.019 0.000 2.084 268 L HA -0.171 4.169 4.340 0.000 0.000 0.202 268 L C 2.829 179.716 176.870 0.028 0.000 1.074 268 L CA 1.068 55.922 54.840 0.023 0.000 0.757 268 L CB -0.513 41.560 42.059 0.024 0.000 0.918 268 L HN 0.158 nan 8.230 nan 0.000 0.444 269 Q N 0.158 119.974 119.800 0.026 0.000 2.046 269 Q HA -0.139 4.201 4.340 0.000 0.000 0.200 269 Q C 1.652 177.668 176.000 0.026 0.000 0.975 269 Q CA 1.686 57.506 55.803 0.028 0.000 0.836 269 Q CB -0.643 28.109 28.738 0.023 0.000 0.896 269 Q HN 0.441 nan 8.270 nan 0.000 0.428 270 S N -0.465 115.248 115.700 0.022 0.000 3.048 270 S HA 0.136 4.606 4.470 0.000 0.000 0.254 270 S C 0.963 175.576 174.600 0.022 0.000 1.084 270 S CA 0.300 58.513 58.200 0.020 0.000 1.195 270 S CB -0.076 63.134 63.200 0.016 0.000 0.870 270 S HN 0.533 nan 8.310 nan 0.000 0.483 271 M N -0.835 118.782 119.600 0.027 0.000 2.040 271 M HA 0.383 4.863 4.480 0.000 0.000 0.338 271 M C 1.510 177.834 176.300 0.039 0.000 0.905 271 M CA 0.573 55.891 55.300 0.030 0.000 1.148 271 M CB -0.080 32.536 32.600 0.027 0.000 2.135 271 M HN 0.364 nan 8.290 nan 0.000 0.728 272 A N 1.441 124.287 122.820 0.043 0.000 1.898 272 A HA -0.136 4.184 4.320 0.000 0.000 0.216 272 A C 1.278 178.893 177.584 0.052 0.000 1.181 272 A CA 2.327 54.397 52.037 0.054 0.000 0.620 272 A CB -0.642 18.390 19.000 0.053 0.000 0.819 272 A HN 0.736 nan 8.150 nan 0.000 0.442 273 D N -1.600 118.824 120.400 0.041 0.000 2.338 273 D HA -0.061 4.579 4.640 0.000 0.000 0.208 273 D C 1.830 178.150 176.300 0.032 0.000 0.997 273 D CA 0.652 54.674 54.000 0.037 0.000 0.880 273 D CB -0.596 40.223 40.800 0.031 0.000 0.980 273 D HN 0.517 nan 8.370 nan 0.000 0.509 274 Q N 0.537 120.355 119.800 0.030 0.000 2.368 274 Q HA -0.143 4.197 4.340 0.000 0.000 0.210 274 Q C 0.133 176.150 176.000 0.027 0.000 0.982 274 Q CA 1.060 56.878 55.803 0.025 0.000 0.884 274 Q CB 0.240 28.991 28.738 0.023 0.000 0.933 274 Q HN 0.468 nan 8.270 nan 0.000 0.460 275 E N 0.000 120.220 120.200 0.034 0.000 2.725 275 E HA 0.000 4.350 4.350 0.000 0.000 0.291 275 E CA 0.000 56.422 56.400 0.037 0.000 0.976 275 E CB 0.000 29.720 29.700 0.034 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440