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 1w3p_1_A DATA FIRST_RESID -20 DATA SEQUENCE SYYHHHHHHL XXXXXXXXXX XXSDFYDPRE RDPSVSRRPQ NRQSDEWIRE DATA SEQUENCE LLLRGTIARV ATLWQGEDGA AFPFITPLAY AYRPEQGDLV YHTNVVGRLR DATA SEQUENCE ANAGQGHPAT LEVSEIGQFL PSNSPLELSV QYRSVMVFGT ARVLAGEDAR DATA SEQUENCE AALTTLSERV FPGLKVGETT RPISEDDLKR TSVYSLSIDR WSGKENWAEQ DATA SEQUENCE AIQEEDWPAL GPEWLG 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 -20 S HA 0.000 nan 4.470 nan 0.000 0.327 -20 S C 0.000 174.772 174.600 0.287 0.000 1.055 -20 S CA 0.000 58.324 58.200 0.207 0.000 1.107 -20 S CB 0.000 63.331 63.200 0.218 0.000 0.593 -19 Y N 1.662 122.089 120.300 0.212 0.000 2.097 -19 Y HA -0.144 4.420 4.550 0.023 0.000 0.282 -19 Y C 2.144 178.249 175.900 0.341 0.000 1.152 -19 Y CA 2.392 60.638 58.100 0.243 0.000 1.136 -19 Y CB -0.789 37.766 38.460 0.158 0.000 0.975 -19 Y HN 0.867 nan 8.280 nan 0.000 0.498 -18 Y N 0.071 120.450 120.300 0.131 0.000 2.102 -18 Y HA -0.383 4.182 4.550 0.024 0.000 0.280 -18 Y C 2.768 178.715 175.900 0.079 0.000 1.178 -18 Y CA 2.520 60.670 58.100 0.083 0.000 1.146 -18 Y CB -0.909 37.662 38.460 0.185 0.000 0.968 -18 Y HN 0.474 nan 8.280 nan 0.000 0.504 -17 H N -1.763 117.416 119.070 0.182 0.000 2.299 -17 H HA -0.155 4.415 4.556 0.024 0.000 0.302 -17 H C 2.329 177.708 175.328 0.085 0.000 1.078 -17 H CA 2.104 58.230 56.048 0.131 0.000 1.323 -17 H CB -0.544 29.319 29.762 0.168 0.000 1.381 -17 H HN 0.552 nan 8.280 nan 0.000 0.498 -16 H N -1.053 118.110 119.070 0.154 0.000 2.319 -16 H HA -0.233 4.337 4.556 0.023 0.000 0.297 -16 H C 2.329 177.699 175.328 0.069 0.000 1.097 -16 H CA 2.392 58.517 56.048 0.128 0.000 1.285 -16 H CB -0.503 29.340 29.762 0.135 0.000 1.368 -16 H HN 0.510 nan 8.280 nan 0.000 0.495 -15 H N -0.600 118.257 119.070 -0.356 0.000 2.353 -15 H HA -0.143 4.427 4.556 0.023 0.000 0.300 -15 H C 2.446 177.580 175.328 -0.323 0.000 1.090 -15 H CA 2.058 57.828 56.048 -0.463 0.000 1.327 -15 H CB -0.610 28.691 29.762 -0.768 0.000 1.383 -15 H HN 0.543 nan 8.280 nan 0.000 0.508 -14 H N -0.877 117.889 119.070 -0.505 0.000 2.353 -14 H HA -0.161 4.410 4.556 0.024 0.000 0.300 -14 H C 2.023 177.139 175.328 -0.354 0.000 1.090 -14 H CA 1.926 57.680 56.048 -0.490 0.000 1.327 -14 H CB -0.214 29.256 29.762 -0.485 0.000 1.383 -14 H HN 0.569 nan 8.280 nan 0.000 0.508 -13 H N -0.508 118.385 119.070 -0.296 0.000 2.353 -13 H HA -0.112 4.458 4.556 0.023 0.000 0.300 -13 H C 2.362 177.477 175.328 -0.355 0.000 1.090 -13 H CA 1.952 57.819 56.048 -0.303 0.000 1.327 -13 H CB -0.026 29.564 29.762 -0.286 0.000 1.383 -13 H HN 0.379 nan 8.280 nan 0.000 0.508 -12 H N -0.469 118.418 119.070 -0.305 0.000 2.428 -12 H HA 0.004 4.574 4.556 0.023 0.000 0.296 -12 H C 0.866 175.996 175.328 -0.330 0.000 1.062 -12 H CA 0.846 56.713 56.048 -0.301 0.000 1.350 -12 H CB 0.102 29.683 29.762 -0.300 0.000 1.403 -12 H HN 0.253 nan 8.280 nan 0.000 0.533 3 D N 0.619 121.100 120.400 0.135 0.000 3.111 3 D HA -0.200 4.454 4.640 0.023 0.000 0.190 3 D C 1.331 177.696 176.300 0.108 0.000 1.141 3 D CA 2.419 56.484 54.000 0.108 0.000 0.888 3 D CB -0.463 40.393 40.800 0.093 0.000 0.905 3 D HN 0.519 nan 8.370 nan 0.000 0.497 4 F N -0.070 119.831 119.950 -0.082 0.000 2.126 4 F HA -0.227 4.314 4.527 0.024 0.000 0.299 4 F C 1.929 177.514 175.800 -0.360 0.000 1.096 4 F CA 1.390 59.223 58.000 -0.278 0.000 1.255 4 F CB -0.568 38.152 39.000 -0.468 0.000 0.997 4 F HN 0.065 nan 8.300 nan 0.000 0.479 5 Y N -0.710 119.551 120.300 -0.066 0.000 2.457 5 Y HA 0.144 4.708 4.550 0.024 0.000 0.263 5 Y C 0.698 176.539 175.900 -0.100 0.000 1.164 5 Y CA -0.635 57.367 58.100 -0.165 0.000 1.274 5 Y CB -0.272 38.151 38.460 -0.062 0.000 1.097 5 Y HN -0.143 nan 8.280 nan 0.000 0.523 6 D N 0.504 120.933 120.400 0.048 0.000 2.423 6 D HA 0.219 4.874 4.640 0.023 0.000 0.255 6 D C -2.163 174.133 176.300 -0.006 0.000 1.174 6 D CA -1.647 52.374 54.000 0.035 0.000 1.008 6 D CB 0.166 40.996 40.800 0.050 0.000 1.101 6 D HN -0.092 nan 8.370 nan 0.000 0.516 7 P HA 0.180 nan 4.420 nan 0.000 0.268 7 P C -0.332 176.958 177.300 -0.017 0.000 1.205 7 P CA 0.086 63.179 63.100 -0.012 0.000 0.771 7 P CB 0.502 32.200 31.700 -0.004 0.000 0.858 8 R N 0.401 120.885 120.500 -0.026 0.000 2.781 8 R HA 0.520 4.874 4.340 0.023 0.000 0.269 8 R C -1.056 175.232 176.300 -0.020 0.000 1.025 8 R CA -1.007 55.080 56.100 -0.022 0.000 0.914 8 R CB 1.271 31.551 30.300 -0.033 0.000 1.236 8 R HN 0.199 nan 8.270 nan 0.000 0.465 9 E N 1.679 121.870 120.200 -0.014 0.000 2.249 9 E HA 0.246 4.611 4.350 0.023 0.000 0.280 9 E C -0.603 175.987 176.600 -0.016 0.000 1.016 9 E CA -0.656 55.737 56.400 -0.012 0.000 0.830 9 E CB 1.739 31.435 29.700 -0.006 0.000 1.081 9 E HN 0.520 nan 8.360 nan 0.000 0.395 10 R N 0.260 120.750 120.500 -0.017 0.000 2.575 10 R HA 0.328 4.682 4.340 0.023 0.000 0.293 10 R C -0.780 175.512 176.300 -0.013 0.000 0.983 10 R CA -0.828 55.261 56.100 -0.018 0.000 0.887 10 R CB 0.993 31.278 30.300 -0.025 0.000 1.184 10 R HN 0.128 nan 8.270 nan 0.000 0.445 11 D N 4.345 124.738 120.400 -0.011 0.000 2.343 11 D HA 0.143 4.797 4.640 0.023 0.000 0.255 11 D C -1.304 174.989 176.300 -0.012 0.000 1.187 11 D CA -2.222 51.773 54.000 -0.009 0.000 0.875 11 D CB 1.406 42.203 40.800 -0.006 0.000 1.136 11 D HN 0.485 nan 8.370 nan 0.000 0.469 12 P HA -0.100 nan 4.420 nan 0.000 0.226 12 P C 1.020 178.314 177.300 -0.010 0.000 1.153 12 P CA 0.524 63.618 63.100 -0.011 0.000 0.777 12 P CB 0.118 31.813 31.700 -0.008 0.000 0.794 13 S N -1.260 114.435 115.700 -0.008 0.000 2.515 13 S HA 0.020 4.504 4.470 0.023 0.000 0.231 13 S C 0.954 175.545 174.600 -0.014 0.000 0.987 13 S CA -0.089 58.106 58.200 -0.008 0.000 0.936 13 S CB -1.126 62.073 63.200 -0.003 0.000 0.766 13 S HN -0.092 nan 8.310 nan 0.000 0.528 14 V N 2.914 122.816 119.914 -0.020 0.000 2.555 14 V HA 0.265 4.399 4.120 0.023 0.000 0.286 14 V C 0.858 176.928 176.094 -0.041 0.000 1.044 14 V CA -0.434 61.847 62.300 -0.031 0.000 1.026 14 V CB 1.038 32.843 31.823 -0.030 0.000 0.981 14 V HN 0.529 nan 8.190 nan 0.000 0.480 15 S N 5.130 120.793 115.700 -0.062 0.000 2.931 15 S HA -0.063 4.421 4.470 0.023 0.000 0.342 15 S C 1.171 175.734 174.600 -0.062 0.000 1.220 15 S CA 0.029 58.184 58.200 -0.076 0.000 1.045 15 S CB -0.081 63.039 63.200 -0.133 0.000 0.758 15 S HN 0.666 nan 8.310 nan 0.000 0.508 16 R N 3.547 124.019 120.500 -0.046 0.000 2.356 16 R HA 0.133 4.488 4.340 0.023 0.000 0.234 16 R C 0.335 176.614 176.300 -0.034 0.000 0.929 16 R CA 0.023 56.102 56.100 -0.035 0.000 1.084 16 R CB 0.000 30.286 30.300 -0.023 0.000 1.105 16 R HN 0.613 nan 8.270 nan 0.000 0.515 17 R N 2.123 122.593 120.500 -0.050 0.000 2.491 17 R HA 0.139 4.493 4.340 0.023 0.000 0.283 17 R C -1.924 174.352 176.300 -0.040 0.000 1.072 17 R CA -1.281 54.792 56.100 -0.045 0.000 1.048 17 R CB 0.062 30.322 30.300 -0.066 0.000 0.983 17 R HN -0.002 nan 8.270 nan 0.000 0.450 18 P HA -0.056 nan 4.420 nan 0.000 0.272 18 P C -0.781 176.508 177.300 -0.018 0.000 1.240 18 P CA -0.162 62.930 63.100 -0.013 0.000 0.791 18 P CB 0.496 32.195 31.700 -0.001 0.000 0.978 19 Q N 0.439 120.233 119.800 -0.009 0.000 2.434 19 Q HA -0.263 4.091 4.340 0.023 0.000 0.299 19 Q C -0.037 175.958 176.000 -0.009 0.000 1.286 19 Q CA 0.473 56.276 55.803 -0.000 0.000 0.872 19 Q CB -1.983 26.759 28.738 0.008 0.000 1.193 19 Q HN 0.508 nan 8.270 nan 0.000 0.466 20 N N -1.548 117.131 118.700 -0.037 0.000 2.713 20 N HA -0.198 4.556 4.740 0.023 0.000 0.251 20 N C -0.327 175.098 175.510 -0.141 0.000 1.117 20 N CA 1.655 54.657 53.050 -0.079 0.000 0.770 20 N CB -0.613 37.855 38.487 -0.031 0.000 1.137 20 N HN 0.505 nan 8.380 nan 0.000 0.566 21 R N 0.710 121.139 120.500 -0.118 0.000 2.694 21 R HA 0.202 4.556 4.340 0.023 0.000 0.268 21 R C 0.698 176.837 176.300 -0.268 0.000 1.061 21 R CA 0.234 56.246 56.100 -0.147 0.000 1.133 21 R CB 0.520 30.780 30.300 -0.066 0.000 1.020 21 R HN 0.096 nan 8.270 nan 0.000 0.475 22 Q N 0.249 119.846 119.800 -0.338 0.000 2.496 22 Q HA 0.266 4.620 4.340 0.023 0.000 0.286 22 Q C -0.354 175.540 176.000 -0.177 0.000 1.103 22 Q CA -0.695 54.824 55.803 -0.474 0.000 0.813 22 Q CB 1.985 30.014 28.738 -1.182 0.000 1.444 22 Q HN 0.759 nan 8.270 nan 0.000 0.443 23 S N -0.375 115.268 115.700 -0.094 0.000 2.600 23 S HA 0.103 4.587 4.470 0.023 0.000 0.265 23 S C 0.435 175.114 174.600 0.131 0.000 1.325 23 S CA -0.243 57.989 58.200 0.052 0.000 1.002 23 S CB 0.546 63.790 63.200 0.073 0.000 0.921 23 S HN 0.446 nan 8.310 nan 0.000 0.554 24 D N 0.670 121.183 120.400 0.189 0.000 2.144 24 D HA -0.098 4.556 4.640 0.023 0.000 0.200 24 D C 1.668 178.101 176.300 0.221 0.000 0.978 24 D CA 1.308 55.492 54.000 0.306 0.000 0.833 24 D CB -0.199 40.874 40.800 0.455 0.000 0.961 24 D HN 0.734 nan 8.370 nan 0.000 0.470 25 E N 0.259 120.576 120.200 0.193 0.000 2.110 25 E HA -0.152 4.212 4.350 0.023 0.000 0.193 25 E C 1.798 178.467 176.600 0.115 0.000 0.988 25 E CA 0.797 57.290 56.400 0.154 0.000 0.804 25 E CB -0.382 29.398 29.700 0.133 0.000 0.745 25 E HN 0.408 nan 8.360 nan 0.000 0.458 26 W N 0.323 121.576 121.300 -0.078 0.000 2.381 26 W HA -0.081 4.591 4.660 0.020 0.000 0.301 26 W C 1.758 178.150 176.519 -0.211 0.000 1.205 26 W CA 1.491 58.763 57.345 -0.122 0.000 1.285 26 W CB -0.176 29.216 29.460 -0.113 0.000 1.133 26 W HN 0.040 nan 8.180 nan 0.000 0.521 27 I N 0.616 121.193 120.570 0.012 0.000 2.163 27 I HA -0.360 3.824 4.170 0.023 0.000 0.243 27 I C 2.785 178.529 176.117 -0.622 0.000 1.085 27 I CA 1.936 62.961 61.300 -0.458 0.000 1.347 27 I CB -0.815 36.592 38.000 -0.988 0.000 1.044 27 I HN -0.006 nan 8.210 nan 0.000 0.408 28 R N 1.027 121.271 120.500 -0.427 0.000 2.091 28 R HA -0.211 4.143 4.340 0.023 0.000 0.238 28 R C 2.047 178.319 176.300 -0.046 0.000 1.136 28 R CA 1.718 57.770 56.100 -0.080 0.000 0.959 28 R CB -0.157 30.288 30.300 0.241 0.000 0.856 28 R HN 0.326 nan 8.270 nan 0.000 0.437 29 E N 0.814 120.925 120.200 -0.147 0.000 2.107 29 E HA -0.164 4.200 4.350 0.023 0.000 0.191 29 E C 2.041 178.479 176.600 -0.269 0.000 0.982 29 E CA 0.721 57.023 56.400 -0.163 0.000 0.809 29 E CB -0.271 29.322 29.700 -0.179 0.000 0.756 29 E HN 0.390 nan 8.360 nan 0.000 0.459 30 L N 0.581 121.517 121.223 -0.478 0.000 2.093 30 L HA -0.124 4.230 4.340 0.023 0.000 0.208 30 L C 2.298 179.022 176.870 -0.244 0.000 1.085 30 L CA 0.932 55.475 54.840 -0.495 0.000 0.755 30 L CB -0.132 41.446 42.059 -0.800 0.000 0.904 30 L HN 0.068 nan 8.230 nan 0.000 0.435 31 L N -0.796 120.303 121.223 -0.207 0.000 2.093 31 L HA -0.226 4.128 4.340 0.023 0.000 0.208 31 L C 2.435 179.422 176.870 0.195 0.000 1.085 31 L CA 1.049 55.877 54.840 -0.021 0.000 0.755 31 L CB -0.417 41.488 42.059 -0.257 0.000 0.904 31 L HN 0.324 nan 8.230 nan 0.000 0.435 32 L N -0.075 121.243 121.223 0.158 0.000 2.141 32 L HA -0.161 4.193 4.340 0.023 0.000 0.209 32 L C 2.689 179.571 176.870 0.019 0.000 1.094 32 L CA 1.133 56.055 54.840 0.137 0.000 0.763 32 L CB -0.342 41.776 42.059 0.098 0.000 0.908 32 L HN 0.393 nan 8.230 nan 0.000 0.437 33 R N -0.061 120.420 120.500 -0.031 0.000 2.312 33 R HA 0.154 4.508 4.340 0.023 0.000 0.205 33 R C 0.940 177.208 176.300 -0.054 0.000 0.904 33 R CA 0.358 56.419 56.100 -0.065 0.000 1.052 33 R CB -0.183 30.055 30.300 -0.103 0.000 1.014 33 R HN 0.117 nan 8.270 nan 0.000 0.503 34 G N 0.147 108.951 108.800 0.008 0.000 2.537 34 G HA2 0.292 4.266 3.960 0.023 0.000 0.273 34 G HA3 0.292 4.266 3.960 0.023 0.000 0.273 34 G C 0.344 175.207 174.900 -0.062 0.000 1.189 34 G CA 0.027 45.170 45.100 0.072 0.000 0.881 34 G HN 0.243 nan 8.290 nan 0.000 0.535 35 T N -2.622 111.918 114.554 -0.023 0.000 2.993 35 T HA 0.327 4.691 4.350 0.023 0.000 0.260 35 T C 0.435 175.152 174.700 0.028 0.000 0.939 35 T CA -0.087 61.895 62.100 -0.196 0.000 0.886 35 T CB 0.332 69.103 68.868 -0.161 0.000 1.209 35 T HN 0.236 nan 8.240 nan 0.000 0.518 36 I N 2.195 122.912 120.570 0.244 0.000 2.465 36 I HA 0.810 4.994 4.170 0.023 0.000 0.291 36 I C -0.195 176.053 176.117 0.217 0.000 1.014 36 I CA -1.080 60.351 61.300 0.219 0.000 1.093 36 I CB 1.331 39.377 38.000 0.076 0.000 1.267 36 I HN 0.373 nan 8.210 nan 0.000 0.431 37 A N 6.506 129.381 122.820 0.092 0.000 2.485 37 A HA 0.900 5.234 4.320 0.023 0.000 0.292 37 A C -0.714 176.790 177.584 -0.134 0.000 1.147 37 A CA -0.736 51.205 52.037 -0.160 0.000 0.750 37 A CB 1.579 20.290 19.000 -0.481 0.000 1.331 37 A HN 0.635 nan 8.150 nan 0.000 0.419 38 R N -0.439 119.964 120.500 -0.162 0.000 2.460 38 R HA 0.618 4.972 4.340 0.023 0.000 0.303 38 R C -1.169 175.016 176.300 -0.191 0.000 0.968 38 R CA -0.284 55.729 56.100 -0.145 0.000 0.889 38 R CB 1.771 32.014 30.300 -0.096 0.000 1.123 38 R HN 0.421 nan 8.270 nan 0.000 0.455 39 V N 2.050 121.843 119.914 -0.202 0.000 2.459 39 V HA 0.753 4.887 4.120 0.023 0.000 0.295 39 V C -0.391 175.652 176.094 -0.085 0.000 1.029 39 V CA -0.948 61.228 62.300 -0.207 0.000 0.874 39 V CB 1.830 33.419 31.823 -0.391 0.000 0.985 39 V HN 0.877 nan 8.190 nan 0.000 0.438 40 A N 3.560 126.354 122.820 -0.044 0.000 2.303 40 A HA 0.917 5.251 4.320 0.023 0.000 0.320 40 A C 0.045 177.640 177.584 0.018 0.000 1.192 40 A CA -0.296 51.751 52.037 0.018 0.000 0.821 40 A CB 1.237 20.251 19.000 0.024 0.000 1.188 40 A HN 1.002 nan 8.150 nan 0.000 0.492 41 T N -0.094 114.471 114.554 0.018 0.000 2.883 41 T HA 0.689 5.053 4.350 0.023 0.000 0.301 41 T C -0.701 173.851 174.700 -0.247 0.000 1.158 41 T CA -0.752 61.292 62.100 -0.093 0.000 1.007 41 T CB 0.876 69.673 68.868 -0.119 0.000 1.186 41 T HN 0.456 nan 8.240 nan 0.000 0.499 42 L N 1.373 122.349 121.223 -0.412 0.000 2.289 42 L HA 0.620 4.974 4.340 0.023 0.000 0.285 42 L C -1.030 175.351 176.870 -0.815 0.000 1.049 42 L CA -0.754 53.819 54.840 -0.444 0.000 0.804 42 L CB 0.925 42.839 42.059 -0.242 0.000 1.195 42 L HN 0.686 nan 8.230 nan 0.000 0.428 43 W N 1.225 122.161 121.300 -0.608 0.000 2.864 43 W HA 0.434 5.106 4.660 0.020 0.000 0.343 43 W C -0.131 176.274 176.519 -0.191 0.000 1.109 43 W CA -0.489 56.518 57.345 -0.563 0.000 1.192 43 W CB 1.538 30.351 29.460 -1.080 0.000 1.426 43 W HN 0.369 nan 8.180 nan 0.000 0.529 44 Q N 1.458 121.378 119.800 0.200 0.000 2.288 44 Q HA 0.514 4.868 4.340 0.023 0.000 0.258 44 Q C 0.359 176.592 176.000 0.388 0.000 0.957 44 Q CA 0.025 55.970 55.803 0.237 0.000 0.919 44 Q CB 0.787 29.610 28.738 0.141 0.000 1.185 44 Q HN 0.700 nan 8.270 nan 0.000 0.408 45 G N 1.904 110.931 108.800 0.379 0.000 2.557 45 G HA2 0.045 4.019 3.960 0.023 0.000 0.302 45 G HA3 0.045 4.019 3.960 0.023 0.000 0.302 45 G C 0.128 175.074 174.900 0.075 0.000 1.311 45 G CA -0.347 44.883 45.100 0.216 0.000 1.030 45 G HN 0.894 nan 8.290 nan 0.000 0.509 46 E N -0.543 119.649 120.200 -0.013 0.000 2.118 46 E HA -0.191 4.173 4.350 0.023 0.000 0.195 46 E C 1.476 178.074 176.600 -0.003 0.000 0.992 46 E CA 1.629 58.027 56.400 -0.003 0.000 0.804 46 E CB 0.058 29.737 29.700 -0.035 0.000 0.741 46 E HN 0.534 nan 8.360 nan 0.000 0.458 47 D N -1.500 118.886 120.400 -0.022 0.000 2.336 47 D HA 0.039 4.693 4.640 0.023 0.000 0.229 47 D C 1.235 177.542 176.300 0.011 0.000 1.061 47 D CA 0.802 54.795 54.000 -0.011 0.000 0.875 47 D CB 0.234 41.018 40.800 -0.027 0.000 0.904 47 D HN 0.356 nan 8.370 nan 0.000 0.525 48 G N -0.411 108.408 108.800 0.032 0.000 2.225 48 G HA2 -0.215 3.759 3.960 0.023 0.000 0.254 48 G HA3 -0.215 3.759 3.960 0.023 0.000 0.254 48 G C 0.511 175.447 174.900 0.059 0.000 0.988 48 G CA 0.189 45.316 45.100 0.045 0.000 0.625 48 G HN 0.867 nan 8.290 nan 0.000 0.527 49 A N 0.387 123.243 122.820 0.060 0.000 2.354 49 A HA 0.878 5.212 4.320 0.023 0.000 0.269 49 A C 0.828 178.505 177.584 0.155 0.000 1.109 49 A CA 0.931 53.014 52.037 0.076 0.000 0.800 49 A CB 0.731 19.762 19.000 0.051 0.000 1.045 49 A HN 2.064 nan 8.150 nan 0.000 0.489 50 A N 1.401 124.305 122.820 0.140 0.000 2.425 50 A HA 0.619 4.953 4.320 0.023 0.000 0.249 50 A C -0.196 177.572 177.584 0.306 0.000 1.084 50 A CA 0.090 52.233 52.037 0.175 0.000 0.781 50 A CB -0.400 18.632 19.000 0.054 0.000 1.019 50 A HN 1.716 nan 8.150 nan 0.000 0.490 51 F N 0.784 120.758 119.950 0.040 0.000 2.631 51 F HA 0.805 5.333 4.527 0.001 0.000 0.308 51 F C -3.065 172.795 175.800 0.100 0.000 1.097 51 F CA -2.638 55.409 58.000 0.077 0.000 0.952 51 F CB 2.124 41.191 39.000 0.111 0.000 1.307 51 F HN 0.351 nan 8.300 nan 0.000 0.450 52 P HA 0.293 nan 4.420 nan 0.000 0.288 52 P C -1.251 176.122 177.300 0.123 0.000 1.267 52 P CA -0.100 62.993 63.100 -0.012 0.000 0.815 52 P CB 1.257 33.003 31.700 0.075 0.000 0.989 53 F N 2.011 121.917 119.950 -0.073 0.000 2.377 53 F HA 0.453 5.006 4.527 0.044 0.000 0.328 53 F C 0.971 176.760 175.800 -0.019 0.000 1.094 53 F CA -1.451 56.516 58.000 -0.055 0.000 1.093 53 F CB 0.478 39.446 39.000 -0.054 0.000 1.214 53 F HN 0.109 nan 8.300 nan 0.000 0.518 54 I N 1.569 122.227 120.570 0.146 0.000 2.439 54 I HA 0.277 4.461 4.170 0.023 0.000 0.285 54 I C -0.722 175.399 176.117 0.006 0.000 1.021 54 I CA -0.293 61.039 61.300 0.054 0.000 1.091 54 I CB 1.886 39.900 38.000 0.024 0.000 1.242 54 I HN 0.382 nan 8.210 nan 0.000 0.439 55 T N 7.051 121.597 114.554 -0.013 0.000 2.791 55 T HA 0.391 4.755 4.350 0.023 0.000 0.288 55 T C -2.614 172.041 174.700 -0.076 0.000 0.999 55 T CA -1.438 60.636 62.100 -0.044 0.000 0.952 55 T CB 1.563 70.413 68.868 -0.031 0.000 0.938 55 T HN 0.280 nan 8.240 nan 0.000 0.444 56 P HA 0.483 nan 4.420 nan 0.000 0.276 56 P C -1.218 176.052 177.300 -0.050 0.000 1.235 56 P CA -0.576 62.491 63.100 -0.054 0.000 0.772 56 P CB 0.633 32.314 31.700 -0.032 0.000 0.871 57 L N -0.256 120.942 121.223 -0.042 0.000 2.775 57 L HA 0.823 5.177 4.340 0.023 0.000 0.263 57 L C -0.792 176.113 176.870 0.059 0.000 1.017 57 L CA -1.826 53.002 54.840 -0.019 0.000 0.891 57 L CB 0.274 42.297 42.059 -0.059 0.000 1.482 57 L HN 0.305 nan 8.230 nan 0.000 0.410 58 A N 0.531 123.392 122.820 0.068 0.000 2.425 58 A HA 0.675 5.009 4.320 0.023 0.000 0.249 58 A C -0.783 176.936 177.584 0.226 0.000 1.084 58 A CA 0.370 52.471 52.037 0.107 0.000 0.781 58 A CB -0.161 18.878 19.000 0.065 0.000 1.019 58 A HN 1.429 nan 8.150 nan 0.000 0.490 59 Y N -1.317 119.034 120.300 0.085 0.000 2.655 59 Y HA 0.770 5.337 4.550 0.028 0.000 0.336 59 Y C -0.519 175.462 175.900 0.135 0.000 1.154 59 Y CA -0.885 57.309 58.100 0.155 0.000 1.055 59 Y CB 1.156 39.700 38.460 0.141 0.000 1.295 59 Y HN 1.038 nan 8.280 nan 0.000 0.465 60 A N 1.808 124.630 122.820 0.003 0.000 2.427 60 A HA 0.526 4.860 4.320 0.023 0.000 0.298 60 A C -2.456 175.308 177.584 0.299 0.000 1.036 60 A CA -0.652 51.352 52.037 -0.055 0.000 0.701 60 A CB 0.880 19.873 19.000 -0.011 0.000 1.250 60 A HN 0.801 nan 8.150 nan 0.000 0.412 61 Y N 2.647 123.051 120.300 0.173 0.000 2.359 61 Y HA 0.467 5.032 4.550 0.025 0.000 0.334 61 Y C 0.268 176.241 175.900 0.120 0.000 1.058 61 Y CA -0.664 57.566 58.100 0.216 0.000 1.244 61 Y CB 0.618 39.226 38.460 0.248 0.000 1.187 61 Y HN 0.601 nan 8.280 nan 0.000 0.510 62 R N 8.529 129.002 120.500 -0.046 0.000 2.332 62 R HA 0.223 4.577 4.340 0.023 0.000 0.306 62 R C -2.091 173.964 176.300 -0.409 0.000 1.117 62 R CA -1.696 54.282 56.100 -0.205 0.000 1.108 62 R CB 0.915 31.195 30.300 -0.034 0.000 1.126 62 R HN 0.477 nan 8.270 nan 0.000 0.548 63 P HA -0.220 nan 4.420 nan 0.000 0.215 63 P C 1.061 178.264 177.300 -0.162 0.000 1.153 63 P CA 1.182 63.944 63.100 -0.563 0.000 0.853 63 P CB 0.372 31.811 31.700 -0.435 0.000 0.788 64 E N -0.139 119.986 120.200 -0.125 0.000 2.077 64 E HA -0.228 4.136 4.350 0.023 0.000 0.193 64 E C 1.943 178.524 176.600 -0.031 0.000 0.989 64 E CA 1.085 57.452 56.400 -0.056 0.000 0.800 64 E CB -0.211 29.461 29.700 -0.047 0.000 0.746 64 E HN 0.129 nan 8.360 nan 0.000 0.452 65 Q N -0.748 119.034 119.800 -0.030 0.000 2.369 65 Q HA 0.068 4.422 4.340 0.023 0.000 0.206 65 Q C 1.034 177.046 176.000 0.020 0.000 0.963 65 Q CA 0.915 56.715 55.803 -0.004 0.000 0.894 65 Q CB 0.364 29.103 28.738 0.002 0.000 0.965 65 Q HN 0.458 nan 8.270 nan 0.000 0.475 66 G N 1.573 110.398 108.800 0.042 0.000 2.225 66 G HA2 -0.233 3.741 3.960 0.023 0.000 0.264 66 G HA3 -0.233 3.741 3.960 0.023 0.000 0.264 66 G C -0.686 174.295 174.900 0.135 0.000 1.060 66 G CA 0.407 45.562 45.100 0.092 0.000 0.833 66 G HN 0.480 nan 8.290 nan 0.000 0.498 67 D N -1.414 119.100 120.400 0.189 0.000 2.652 67 D HA 0.735 5.389 4.640 0.023 0.000 0.285 67 D C -0.371 176.124 176.300 0.324 0.000 1.173 67 D CA -1.093 53.027 54.000 0.200 0.000 0.981 67 D CB 0.776 41.641 40.800 0.108 0.000 1.440 67 D HN 0.250 nan 8.370 nan 0.000 0.485 68 L N -0.104 121.288 121.223 0.282 0.000 2.362 68 L HA 0.693 5.047 4.340 0.023 0.000 0.271 68 L C -0.213 176.820 176.870 0.272 0.000 1.002 68 L CA -1.180 53.875 54.840 0.358 0.000 0.818 68 L CB 2.040 44.321 42.059 0.370 0.000 1.298 68 L HN 0.511 nan 8.230 nan 0.000 0.420 69 V N 0.081 120.161 119.914 0.278 0.000 2.628 69 V HA 0.839 4.973 4.120 0.023 0.000 0.306 69 V C -1.082 175.200 176.094 0.314 0.000 1.045 69 V CA -0.598 61.797 62.300 0.159 0.000 0.905 69 V CB 1.440 33.321 31.823 0.098 0.000 0.997 69 V HN 0.743 nan 8.190 nan 0.000 0.436 70 Y N 1.304 121.757 120.300 0.255 0.000 2.689 70 Y HA 0.868 5.430 4.550 0.022 0.000 0.333 70 Y C -0.792 175.310 175.900 0.336 0.000 1.208 70 Y CA -1.209 57.045 58.100 0.256 0.000 1.055 70 Y CB 1.120 39.707 38.460 0.212 0.000 1.304 70 Y HN 1.095 nan 8.280 nan 0.000 0.455 71 H N -1.152 118.177 119.070 0.432 0.000 2.637 71 H HA 0.839 5.410 4.556 0.024 0.000 0.363 71 H C -1.293 174.282 175.328 0.411 0.000 1.131 71 H CA -0.675 55.588 56.048 0.359 0.000 1.183 71 H CB 2.433 32.307 29.762 0.187 0.000 1.637 71 H HN 0.979 nan 8.280 nan 0.000 0.531 72 T N 2.180 117.019 114.554 0.474 0.000 3.225 72 T HA 0.198 4.562 4.350 0.023 0.000 0.356 72 T C -0.735 174.184 174.700 0.365 0.000 1.460 72 T CA -0.866 61.425 62.100 0.318 0.000 1.126 72 T CB 0.859 69.877 68.868 0.251 0.000 1.321 72 T HN 0.753 nan 8.240 nan 0.000 0.478 73 N N 1.985 120.831 118.700 0.242 0.000 2.235 73 N HA 0.207 4.961 4.740 0.023 0.000 0.209 73 N C 0.125 175.720 175.510 0.142 0.000 1.122 73 N CA 0.006 53.175 53.050 0.199 0.000 0.845 73 N CB 0.487 39.062 38.487 0.147 0.000 1.004 73 N HN 0.433 nan 8.380 nan 0.000 0.499 74 V N 1.684 121.676 119.914 0.131 0.000 2.529 74 V HA 0.185 4.319 4.120 0.023 0.000 0.292 74 V C 0.595 176.729 176.094 0.067 0.000 1.028 74 V CA -0.205 62.129 62.300 0.058 0.000 1.074 74 V CB 0.505 32.348 31.823 0.034 0.000 0.958 74 V HN 0.062 nan 8.190 nan 0.000 0.481 75 V N 2.457 122.319 119.914 -0.087 0.000 3.182 75 V HA 1.070 5.204 4.120 0.023 0.000 0.308 75 V C 0.126 175.823 176.094 -0.662 0.000 1.240 75 V CA -0.000 62.067 62.300 -0.387 0.000 1.063 75 V CB 1.534 33.280 31.823 -0.127 0.000 1.076 75 V HN 0.836 nan 8.190 nan 0.000 0.446 76 G N -0.011 107.822 108.800 -1.612 0.000 3.039 76 G HA2 0.529 4.503 3.960 0.023 0.000 0.159 76 G HA3 0.529 4.503 3.960 0.023 0.000 0.159 76 G C 0.119 174.855 174.900 -0.274 0.000 1.284 76 G CA 0.074 44.695 45.100 -0.798 0.000 0.996 76 G HN 0.908 nan 8.290 nan 0.000 0.592 77 R N -1.331 119.194 120.500 0.041 0.000 2.009 77 R HA 0.365 4.719 4.340 0.023 0.000 0.213 77 R C 0.542 177.015 176.300 0.288 0.000 1.297 77 R CA 0.574 56.765 56.100 0.151 0.000 1.008 77 R CB -0.912 29.479 30.300 0.151 0.000 0.852 77 R HN 0.305 nan 8.270 nan 0.000 0.475 78 L N 1.927 123.342 121.223 0.321 0.000 2.346 78 L HA 0.512 4.866 4.340 0.023 0.000 0.276 78 L C -0.141 176.840 176.870 0.186 0.000 1.006 78 L CA -1.026 53.962 54.840 0.246 0.000 0.817 78 L CB 2.037 44.168 42.059 0.119 0.000 1.272 78 L HN 0.278 nan 8.230 nan 0.000 0.421 79 R N 1.283 121.677 120.500 -0.177 0.000 2.694 79 R HA 0.315 4.670 4.340 0.023 0.000 0.268 79 R C 0.173 176.279 176.300 -0.323 0.000 1.061 79 R CA -0.298 55.403 56.100 -0.665 0.000 1.133 79 R CB 0.614 30.401 30.300 -0.856 0.000 1.020 79 R HN 0.727 nan 8.270 nan 0.000 0.475 80 A N 3.711 126.320 122.820 -0.351 0.000 3.126 80 A HA 0.123 4.457 4.320 0.023 0.000 0.268 80 A C -0.241 177.249 177.584 -0.157 0.000 1.605 80 A CA -0.223 51.711 52.037 -0.173 0.000 1.305 80 A CB -0.745 18.180 19.000 -0.126 0.000 1.160 80 A HN 0.801 nan 8.150 nan 0.000 0.609 81 N N 0.073 118.691 118.700 -0.136 0.000 2.710 81 N HA 0.390 5.145 4.740 0.023 0.000 0.257 81 N C -1.418 174.053 175.510 -0.065 0.000 1.140 81 N CA -0.137 52.853 53.050 -0.100 0.000 0.953 81 N CB 1.475 39.889 38.487 -0.120 0.000 1.664 81 N HN 0.247 nan 8.380 nan 0.000 0.497 82 A N 1.562 124.359 122.820 -0.039 0.000 2.260 82 A HA 0.836 5.170 4.320 0.023 0.000 0.308 82 A C 0.690 178.265 177.584 -0.014 0.000 1.254 82 A CA 0.462 52.485 52.037 -0.023 0.000 0.874 82 A CB 0.198 19.188 19.000 -0.017 0.000 1.153 82 A HN 1.339 nan 8.150 nan 0.000 0.527 83 G N 1.054 109.851 108.800 -0.005 0.000 2.347 83 G HA2 0.054 4.028 3.960 0.023 0.000 0.477 83 G HA3 0.054 4.028 3.960 0.023 0.000 0.477 83 G C 0.004 174.916 174.900 0.021 0.000 1.349 83 G CA -0.214 44.889 45.100 0.005 0.000 1.000 83 G HN 0.597 nan 8.290 nan 0.000 0.605 84 Q N -0.699 119.116 119.800 0.024 0.000 2.245 84 Q HA 0.178 4.532 4.340 0.023 0.000 0.201 84 Q C 1.593 177.632 176.000 0.065 0.000 0.955 84 Q CA 1.081 56.909 55.803 0.041 0.000 0.870 84 Q CB 0.203 28.956 28.738 0.026 0.000 0.945 84 Q HN 0.831 nan 8.270 nan 0.000 0.461 85 G N 0.115 108.937 108.800 0.036 0.000 2.491 85 G HA2 0.395 4.369 3.960 0.023 0.000 0.327 85 G HA3 0.395 4.369 3.960 0.023 0.000 0.327 85 G C -0.996 173.923 174.900 0.033 0.000 1.189 85 G CA -0.520 44.581 45.100 0.003 0.000 0.956 85 G HN 0.227 nan 8.290 nan 0.000 0.491 86 H N -1.392 117.658 119.070 -0.033 0.000 2.806 86 H HA 0.488 5.053 4.556 0.014 0.000 0.367 86 H C -3.021 172.271 175.328 -0.060 0.000 1.136 86 H CA -2.375 53.620 56.048 -0.087 0.000 1.178 86 H CB 1.284 30.939 29.762 -0.178 0.000 1.718 86 H HN 0.142 nan 8.280 nan 0.000 0.540 87 P HA 0.265 nan 4.420 nan 0.000 0.265 87 P C -0.785 176.536 177.300 0.035 0.000 1.193 87 P CA 0.294 63.393 63.100 -0.002 0.000 0.765 87 P CB 0.566 32.269 31.700 0.006 0.000 0.823 88 A N 2.499 125.340 122.820 0.036 0.000 2.515 88 A HA 0.699 5.033 4.320 0.023 0.000 0.298 88 A C -0.705 176.913 177.584 0.057 0.000 1.059 88 A CA -0.397 51.673 52.037 0.055 0.000 0.698 88 A CB 1.201 20.235 19.000 0.057 0.000 1.289 88 A HN 0.377 nan 8.150 nan 0.000 0.404 89 T N 1.859 116.427 114.554 0.024 0.000 2.797 89 T HA 0.609 4.973 4.350 0.023 0.000 0.279 89 T C -0.731 173.884 174.700 -0.141 0.000 0.991 89 T CA -0.175 61.885 62.100 -0.068 0.000 0.979 89 T CB 0.946 69.818 68.868 0.006 0.000 0.943 89 T HN 0.660 nan 8.240 nan 0.000 0.444 90 L N 2.510 123.596 121.223 -0.229 0.000 2.386 90 L HA 0.686 5.040 4.340 0.023 0.000 0.271 90 L C -0.829 175.874 176.870 -0.279 0.000 0.993 90 L CA -0.508 54.189 54.840 -0.238 0.000 0.819 90 L CB 1.636 43.566 42.059 -0.214 0.000 1.294 90 L HN 0.474 nan 8.230 nan 0.000 0.414 91 E N 4.130 124.179 120.200 -0.252 0.000 2.210 91 E HA 0.519 4.883 4.350 0.023 0.000 0.266 91 E C -2.017 174.445 176.600 -0.231 0.000 0.883 91 E CA -0.555 55.713 56.400 -0.219 0.000 0.761 91 E CB 2.396 32.004 29.700 -0.153 0.000 1.156 91 E HN 0.449 nan 8.360 nan 0.000 0.412 92 V N 2.964 122.749 119.914 -0.214 0.000 2.588 92 V HA 0.516 4.650 4.120 0.023 0.000 0.304 92 V C -0.543 175.501 176.094 -0.083 0.000 1.042 92 V CA -0.630 61.562 62.300 -0.181 0.000 0.877 92 V CB 1.826 33.497 31.823 -0.253 0.000 0.996 92 V HN 0.771 nan 8.190 nan 0.000 0.425 93 S N 2.648 118.333 115.700 -0.026 0.000 2.588 93 S HA 0.720 5.204 4.470 0.023 0.000 0.275 93 S C -1.144 173.495 174.600 0.064 0.000 1.130 93 S CA -1.091 57.133 58.200 0.040 0.000 0.855 93 S CB 2.355 65.596 63.200 0.068 0.000 1.116 93 S HN 0.666 nan 8.310 nan 0.000 0.472 94 E N 1.152 121.426 120.200 0.124 0.000 2.129 94 E HA 0.435 4.799 4.350 0.023 0.000 0.268 94 E C -0.962 175.858 176.600 0.366 0.000 0.900 94 E CA -0.648 55.861 56.400 0.181 0.000 0.755 94 E CB 1.092 30.830 29.700 0.064 0.000 1.117 94 E HN 0.423 nan 8.360 nan 0.000 0.410 95 I N 3.013 123.736 120.570 0.256 0.000 2.339 95 I HA 0.297 4.481 4.170 0.023 0.000 0.290 95 I C 0.903 177.068 176.117 0.081 0.000 0.994 95 I CA -0.105 61.285 61.300 0.149 0.000 1.191 95 I CB 0.903 38.929 38.000 0.042 0.000 1.343 95 I HN 0.621 nan 8.210 nan 0.000 0.458 96 G N 6.352 115.019 108.800 -0.222 0.000 3.182 96 G HA2 0.298 4.272 3.960 0.023 0.000 0.167 96 G HA3 0.298 4.272 3.960 0.023 0.000 0.167 96 G C -0.141 174.578 174.900 -0.301 0.000 1.537 96 G CA -0.072 44.799 45.100 -0.382 0.000 1.046 96 G HN 0.467 nan 8.290 nan 0.000 0.580 97 Q N -0.417 119.177 119.800 -0.342 0.000 2.214 97 Q HA 0.411 4.765 4.340 0.023 0.000 0.251 97 Q C -1.076 174.805 176.000 -0.198 0.000 0.936 97 Q CA -0.597 55.115 55.803 -0.153 0.000 0.894 97 Q CB 1.703 30.405 28.738 -0.061 0.000 1.252 97 Q HN 0.351 nan 8.270 nan 0.000 0.448 98 F N 1.078 120.991 119.950 -0.062 0.000 2.529 98 F HA 0.106 4.646 4.527 0.023 0.000 0.365 98 F C 0.537 176.312 175.800 -0.041 0.000 1.102 98 F CA 0.029 58.003 58.000 -0.043 0.000 1.271 98 F CB 0.394 39.390 39.000 -0.006 0.000 1.120 98 F HN 0.177 nan 8.300 nan 0.000 0.579 99 L N 6.437 127.712 121.223 0.087 0.000 2.277 99 L HA 0.374 4.728 4.340 0.023 0.000 0.284 99 L C -2.175 174.704 176.870 0.015 0.000 1.028 99 L CA -2.104 52.750 54.840 0.024 0.000 0.835 99 L CB 1.053 43.085 42.059 -0.046 0.000 1.215 99 L HN 0.356 nan 8.230 nan 0.000 0.425 100 P HA 0.197 nan 4.420 nan 0.000 0.274 100 P C -0.666 176.542 177.300 -0.153 0.000 1.231 100 P CA -0.228 62.779 63.100 -0.155 0.000 0.790 100 P CB 2.101 33.675 31.700 -0.209 0.000 0.951 101 S N 0.515 116.078 115.700 -0.228 0.000 2.570 101 S HA 0.308 4.792 4.470 0.023 0.000 0.270 101 S C 0.547 175.020 174.600 -0.212 0.000 1.149 101 S CA -0.688 57.411 58.200 -0.168 0.000 0.837 101 S CB 0.674 63.804 63.200 -0.117 0.000 1.124 101 S HN 0.538 nan 8.310 nan 0.000 0.465 102 N N 1.189 119.810 118.700 -0.132 0.000 2.398 102 N HA 0.097 4.851 4.740 0.023 0.000 0.188 102 N C -0.043 175.335 175.510 -0.219 0.000 1.122 102 N CA -0.010 52.972 53.050 -0.114 0.000 0.866 102 N CB 0.309 38.855 38.487 0.098 0.000 0.970 102 N HN 0.245 nan 8.380 nan 0.000 0.462 103 S N 1.383 116.975 115.700 -0.181 0.000 2.474 103 S HA 0.395 4.879 4.470 0.023 0.000 0.321 103 S C -1.733 172.758 174.600 -0.181 0.000 1.080 103 S CA -1.643 56.441 58.200 -0.194 0.000 1.106 103 S CB 1.407 64.530 63.200 -0.128 0.000 0.984 103 S HN -0.043 nan 8.310 nan 0.000 0.464 104 P HA -0.055 nan 4.420 nan 0.000 0.217 104 P C 1.099 178.326 177.300 -0.121 0.000 1.150 104 P CA 0.667 63.664 63.100 -0.171 0.000 0.832 104 P CB 0.107 31.698 31.700 -0.181 0.000 0.787 105 L N -0.117 121.040 121.223 -0.109 0.000 2.591 105 L HA 0.063 4.417 4.340 0.023 0.000 0.228 105 L C 1.759 178.589 176.870 -0.068 0.000 1.133 105 L CA 1.212 56.004 54.840 -0.080 0.000 0.880 105 L CB -0.937 41.078 42.059 -0.074 0.000 1.033 105 L HN 0.014 nan 8.230 nan 0.000 0.450 106 E N -0.173 119.981 120.200 -0.077 0.000 2.472 106 E HA 0.133 4.497 4.350 0.023 0.000 0.196 106 E C 0.762 177.328 176.600 -0.057 0.000 1.033 106 E CA -0.175 56.188 56.400 -0.062 0.000 0.886 106 E CB 0.421 30.082 29.700 -0.064 0.000 0.944 106 E HN 0.364 nan 8.360 nan 0.000 0.492 107 L N 2.331 123.514 121.223 -0.066 0.000 2.601 107 L HA -0.055 4.299 4.340 0.023 0.000 0.277 107 L C 0.814 177.683 176.870 -0.002 0.000 1.219 107 L CA 0.342 55.157 54.840 -0.042 0.000 0.915 107 L CB -0.142 41.888 42.059 -0.048 0.000 1.160 107 L HN 0.023 nan 8.230 nan 0.000 0.494 108 S N 2.249 117.958 115.700 0.014 0.000 2.752 108 S HA 0.729 5.213 4.470 0.023 0.000 0.284 108 S C -0.974 173.592 174.600 -0.057 0.000 1.189 108 S CA -0.887 57.313 58.200 0.002 0.000 0.835 108 S CB 2.069 65.264 63.200 -0.010 0.000 1.192 108 S HN 0.361 nan 8.310 nan 0.000 0.506 109 V N 0.794 120.612 119.914 -0.160 0.000 2.709 109 V HA 0.502 4.636 4.120 0.023 0.000 0.308 109 V C -1.101 174.859 176.094 -0.223 0.000 1.062 109 V CA -0.594 61.471 62.300 -0.391 0.000 0.901 109 V CB 1.811 33.115 31.823 -0.865 0.000 1.003 109 V HN 0.995 nan 8.190 nan 0.000 0.425 110 Q N 5.118 124.669 119.800 -0.413 0.000 2.311 110 Q HA 0.384 4.738 4.340 0.023 0.000 0.272 110 Q C -1.333 174.458 176.000 -0.348 0.000 1.012 110 Q CA 0.357 55.793 55.803 -0.610 0.000 0.891 110 Q CB 0.847 28.777 28.738 -1.346 0.000 1.201 110 Q HN 0.779 nan 8.270 nan 0.000 0.391 111 Y N -1.160 119.109 120.300 -0.053 0.000 2.581 111 Y HA 0.648 5.214 4.550 0.027 0.000 0.337 111 Y C -1.458 174.707 175.900 0.441 0.000 1.108 111 Y CA -1.400 56.825 58.100 0.207 0.000 1.033 111 Y CB 1.412 39.899 38.460 0.044 0.000 1.318 111 Y HN 0.406 nan 8.280 nan 0.000 0.459 112 R N 1.853 122.672 120.500 0.532 0.000 2.561 112 R HA 0.748 5.102 4.340 0.023 0.000 0.297 112 R C -1.448 175.108 176.300 0.426 0.000 0.969 112 R CA -1.111 55.263 56.100 0.456 0.000 0.879 112 R CB 2.234 32.716 30.300 0.304 0.000 1.178 112 R HN 0.784 nan 8.270 nan 0.000 0.445 113 S N 1.815 117.782 115.700 0.445 0.000 2.572 113 S HA 0.468 4.952 4.470 0.023 0.000 0.274 113 S C -1.248 173.455 174.600 0.172 0.000 1.150 113 S CA -0.591 57.754 58.200 0.242 0.000 0.944 113 S CB 1.630 64.946 63.200 0.193 0.000 1.071 113 S HN 0.257 nan 8.310 nan 0.000 0.479 114 V N 5.825 125.755 119.914 0.026 0.000 2.555 114 V HA 0.574 4.708 4.120 0.023 0.000 0.302 114 V C -0.206 175.813 176.094 -0.126 0.000 1.038 114 V CA -0.564 61.702 62.300 -0.056 0.000 0.887 114 V CB 1.860 33.574 31.823 -0.182 0.000 0.991 114 V HN 0.910 nan 8.190 nan 0.000 0.434 115 M N 4.324 123.838 119.600 -0.144 0.000 2.227 115 M HA 0.568 5.062 4.480 0.023 0.000 0.335 115 M C -1.217 174.851 176.300 -0.387 0.000 1.053 115 M CA -0.622 54.488 55.300 -0.316 0.000 0.973 115 M CB 1.967 34.367 32.600 -0.335 0.000 1.623 115 M HN 0.396 nan 8.290 nan 0.000 0.434 116 V N 4.274 123.912 119.914 -0.460 0.000 2.459 116 V HA 0.518 4.652 4.120 0.023 0.000 0.295 116 V C -1.001 174.776 176.094 -0.529 0.000 1.029 116 V CA -0.526 61.593 62.300 -0.301 0.000 0.874 116 V CB 1.709 33.472 31.823 -0.099 0.000 0.985 116 V HN 0.579 nan 8.190 nan 0.000 0.438 117 F N 2.715 122.700 119.950 0.059 0.000 2.467 117 F HA 0.888 5.418 4.527 0.004 0.000 0.336 117 F C 0.722 176.525 175.800 0.006 0.000 1.123 117 F CA -0.264 57.750 58.000 0.023 0.000 0.964 117 F CB 2.064 41.075 39.000 0.020 0.000 1.136 117 F HN 0.702 nan 8.300 nan 0.000 0.447 118 G N 0.723 109.614 108.800 0.151 0.000 2.570 118 G HA2 0.523 4.497 3.960 0.023 0.000 0.310 118 G HA3 0.523 4.497 3.960 0.023 0.000 0.310 118 G C -1.672 173.245 174.900 0.027 0.000 1.266 118 G CA -0.731 44.412 45.100 0.072 0.000 0.825 118 G HN 0.380 nan 8.290 nan 0.000 0.483 119 T N 0.737 115.282 114.554 -0.014 0.000 2.786 119 T HA 0.686 5.050 4.350 0.023 0.000 0.283 119 T C 0.087 174.712 174.700 -0.126 0.000 0.992 119 T CA 0.233 62.287 62.100 -0.076 0.000 0.954 119 T CB 1.252 70.086 68.868 -0.057 0.000 0.934 119 T HN 1.052 nan 8.240 nan 0.000 0.440 120 A N 4.077 126.718 122.820 -0.298 0.000 2.306 120 A HA 0.828 5.162 4.320 0.023 0.000 0.314 120 A C 0.206 177.583 177.584 -0.344 0.000 1.164 120 A CA -0.814 51.021 52.037 -0.337 0.000 0.822 120 A CB 0.602 19.349 19.000 -0.421 0.000 1.130 120 A HN 0.896 nan 8.150 nan 0.000 0.496 121 R N 1.386 121.857 120.500 -0.049 0.000 2.725 121 R HA 0.654 5.008 4.340 0.023 0.000 0.277 121 R C -1.620 174.747 176.300 0.111 0.000 0.987 121 R CA -0.657 55.475 56.100 0.053 0.000 0.901 121 R CB 1.467 31.767 30.300 0.000 0.000 1.207 121 R HN 0.509 nan 8.270 nan 0.000 0.463 122 V N 4.633 124.588 119.914 0.068 0.000 2.572 122 V HA 0.234 4.368 4.120 0.023 0.000 0.291 122 V C -0.024 175.997 176.094 -0.121 0.000 1.039 122 V CA -0.161 62.032 62.300 -0.179 0.000 1.055 122 V CB 0.599 32.319 31.823 -0.173 0.000 0.969 122 V HN 0.626 nan 8.190 nan 0.000 0.482 123 L N 6.294 127.421 121.223 -0.159 0.000 2.375 123 L HA 0.834 5.188 4.340 0.023 0.000 0.268 123 L C 0.222 177.040 176.870 -0.086 0.000 1.058 123 L CA -0.329 54.454 54.840 -0.094 0.000 0.803 123 L CB 1.568 43.578 42.059 -0.082 0.000 1.212 123 L HN 0.753 nan 8.230 nan 0.000 0.451 124 A N 0.486 123.272 122.820 -0.056 0.000 2.469 124 A HA 0.810 5.144 4.320 0.023 0.000 0.299 124 A C 0.213 177.775 177.584 -0.036 0.000 1.098 124 A CA 0.089 52.098 52.037 -0.046 0.000 0.737 124 A CB 1.273 20.252 19.000 -0.034 0.000 1.312 124 A HN 0.952 nan 8.150 nan 0.000 0.414 125 G N 0.677 109.457 108.800 -0.033 0.000 2.611 125 G HA2 -0.294 3.680 3.960 0.023 0.000 0.301 125 G HA3 -0.294 3.680 3.960 0.023 0.000 0.301 125 G C 0.729 175.613 174.900 -0.026 0.000 1.233 125 G CA 0.717 45.801 45.100 -0.026 0.000 0.993 125 G HN 0.838 nan 8.290 nan 0.000 0.553 126 E N 0.942 121.129 120.200 -0.022 0.000 2.204 126 E HA -0.056 4.308 4.350 0.023 0.000 0.194 126 E C 2.132 178.720 176.600 -0.020 0.000 0.989 126 E CA 1.373 57.761 56.400 -0.020 0.000 0.824 126 E CB -0.296 29.394 29.700 -0.016 0.000 0.756 126 E HN 0.541 nan 8.360 nan 0.000 0.477 127 D N 1.065 121.452 120.400 -0.022 0.000 2.104 127 D HA -0.135 4.519 4.640 0.023 0.000 0.194 127 D C 1.884 178.168 176.300 -0.027 0.000 0.994 127 D CA 1.611 55.598 54.000 -0.023 0.000 0.830 127 D CB -0.252 40.533 40.800 -0.025 0.000 0.959 127 D HN 0.171 nan 8.370 nan 0.000 0.452 128 A N 0.689 123.487 122.820 -0.036 0.000 1.873 128 A HA -0.168 4.166 4.320 0.023 0.000 0.215 128 A C 2.183 179.747 177.584 -0.033 0.000 1.186 128 A CA 1.663 53.674 52.037 -0.043 0.000 0.616 128 A CB -0.523 18.443 19.000 -0.057 0.000 0.823 128 A HN 0.139 nan 8.150 nan 0.000 0.442 129 R N -0.285 120.196 120.500 -0.031 0.000 2.083 129 R HA -0.137 4.217 4.340 0.023 0.000 0.237 129 R C 2.253 178.542 176.300 -0.018 0.000 1.137 129 R CA 1.632 57.715 56.100 -0.027 0.000 0.951 129 R CB -0.428 29.857 30.300 -0.025 0.000 0.851 129 R HN 0.427 nan 8.270 nan 0.000 0.434 130 A N 0.498 123.309 122.820 -0.014 0.000 1.933 130 A HA -0.063 4.271 4.320 0.023 0.000 0.218 130 A C 2.331 179.915 177.584 0.001 0.000 1.175 130 A CA 1.587 53.620 52.037 -0.008 0.000 0.628 130 A CB -0.690 18.305 19.000 -0.009 0.000 0.814 130 A HN 0.559 nan 8.150 nan 0.000 0.444 131 A N -0.353 122.468 122.820 0.001 0.000 1.898 131 A HA 0.018 4.352 4.320 0.023 0.000 0.216 131 A C 2.156 179.761 177.584 0.035 0.000 1.181 131 A CA 1.376 53.423 52.037 0.017 0.000 0.620 131 A CB -0.561 18.444 19.000 0.008 0.000 0.819 131 A HN 0.450 nan 8.150 nan 0.000 0.442 132 L N -0.637 120.598 121.223 0.020 0.000 2.083 132 L HA -0.157 4.197 4.340 0.023 0.000 0.209 132 L C 2.794 179.683 176.870 0.031 0.000 1.083 132 L CA 1.698 56.553 54.840 0.026 0.000 0.752 132 L CB -0.703 41.339 42.059 -0.029 0.000 0.899 132 L HN 0.364 nan 8.230 nan 0.000 0.433 133 T N -1.359 113.203 114.554 0.014 0.000 2.674 133 T HA -0.192 4.172 4.350 0.023 0.000 0.265 133 T C 1.882 176.600 174.700 0.030 0.000 1.039 133 T CA 1.957 64.066 62.100 0.015 0.000 1.150 133 T CB -0.309 68.560 68.868 0.002 0.000 0.864 133 T HN 0.320 nan 8.240 nan 0.000 0.427 134 T N 2.452 117.022 114.554 0.027 0.000 2.720 134 T HA -0.089 4.275 4.350 0.023 0.000 0.268 134 T C 1.890 176.615 174.700 0.042 0.000 1.037 134 T CA 1.106 63.222 62.100 0.027 0.000 1.144 134 T CB -0.517 68.362 68.868 0.020 0.000 0.864 134 T HN 0.124 nan 8.240 nan 0.000 0.444 135 L N 1.328 122.591 121.223 0.067 0.000 1.955 135 L HA -0.094 4.260 4.340 0.023 0.000 0.213 135 L C 2.518 179.458 176.870 0.116 0.000 1.072 135 L CA 1.952 56.847 54.840 0.092 0.000 0.755 135 L CB -1.165 40.984 42.059 0.150 0.000 0.888 135 L HN 0.124 nan 8.230 nan 0.000 0.432 136 S N -0.241 115.548 115.700 0.147 0.000 2.368 136 S HA -0.278 4.206 4.470 0.023 0.000 0.226 136 S C 1.773 176.504 174.600 0.218 0.000 1.044 136 S CA 1.997 60.325 58.200 0.212 0.000 1.062 136 S CB -0.582 62.679 63.200 0.102 0.000 0.931 136 S HN 0.591 nan 8.310 nan 0.000 0.440 137 E N 0.065 120.333 120.200 0.114 0.000 2.274 137 E HA -0.061 4.303 4.350 0.023 0.000 0.194 137 E C 2.206 178.847 176.600 0.069 0.000 0.996 137 E CA 0.396 56.850 56.400 0.090 0.000 0.840 137 E CB 0.009 29.736 29.700 0.045 0.000 0.772 137 E HN 0.196 nan 8.360 nan 0.000 0.491 138 R N 0.897 121.423 120.500 0.044 0.000 2.062 138 R HA -0.093 4.261 4.340 0.023 0.000 0.226 138 R C 2.231 178.503 176.300 -0.046 0.000 1.125 138 R CA 1.434 57.526 56.100 -0.014 0.000 0.966 138 R CB -0.389 29.881 30.300 -0.049 0.000 0.861 138 R HN 0.189 nan 8.270 nan 0.000 0.433 139 V N -2.088 117.798 119.914 -0.047 0.000 3.235 139 V HA 0.287 4.421 4.120 0.023 0.000 0.259 139 V C 0.082 175.947 176.094 -0.382 0.000 1.133 139 V CA 0.587 62.767 62.300 -0.202 0.000 1.128 139 V CB -0.417 31.269 31.823 -0.228 0.000 0.757 139 V HN 0.040 nan 8.190 nan 0.000 0.469 140 F N 2.352 122.295 119.950 -0.011 0.000 2.453 140 F HA 0.606 5.147 4.527 0.023 0.000 0.358 140 F C -2.596 173.198 175.800 -0.009 0.000 1.129 140 F CA -2.721 55.276 58.000 -0.005 0.000 1.200 140 F CB 0.928 39.929 39.000 0.003 0.000 1.431 140 F HN 0.048 nan 8.300 nan 0.000 0.503 141 P HA 0.209 nan 4.420 nan 0.000 0.267 141 P C 0.923 178.262 177.300 0.065 0.000 1.209 141 P CA 0.856 63.986 63.100 0.050 0.000 0.763 141 P CB 0.949 32.654 31.700 0.008 0.000 0.816 142 G N 2.373 111.204 108.800 0.052 0.000 2.234 142 G HA2 -0.249 3.725 3.960 0.023 0.000 0.235 142 G HA3 -0.249 3.725 3.960 0.023 0.000 0.235 142 G C -0.092 174.835 174.900 0.044 0.000 0.997 142 G CA -0.127 44.998 45.100 0.041 0.000 0.623 142 G HN 0.607 nan 8.290 nan 0.000 0.514 143 L N 1.182 122.446 121.223 0.070 0.000 2.397 143 L HA 0.679 5.033 4.340 0.023 0.000 0.271 143 L C -0.327 176.558 176.870 0.025 0.000 1.148 143 L CA -0.251 54.613 54.840 0.041 0.000 0.825 143 L CB 0.561 42.650 42.059 0.049 0.000 1.117 143 L HN -0.035 nan 8.230 nan 0.000 0.456 144 K N 4.876 125.276 120.400 0.001 0.000 2.545 144 K HA 0.321 4.655 4.320 0.023 0.000 0.252 144 K C -1.188 175.402 176.600 -0.017 0.000 0.948 144 K CA -0.634 55.651 56.287 -0.003 0.000 0.827 144 K CB 1.960 34.458 32.500 -0.003 0.000 1.128 144 K HN 0.420 nan 8.250 nan 0.000 0.429 145 V N 1.586 121.490 119.914 -0.017 0.000 2.585 145 V HA 0.165 4.299 4.120 0.023 0.000 0.296 145 V C 1.531 177.611 176.094 -0.023 0.000 1.035 145 V CA 1.507 63.791 62.300 -0.027 0.000 1.084 145 V CB 0.550 32.359 31.823 -0.023 0.000 0.953 145 V HN 1.101 nan 8.190 nan 0.000 0.483 146 G N 3.276 112.060 108.800 -0.026 0.000 2.241 146 G HA2 -0.256 3.718 3.960 0.023 0.000 0.244 146 G HA3 -0.256 3.718 3.960 0.023 0.000 0.244 146 G C 0.721 175.609 174.900 -0.020 0.000 0.998 146 G CA 0.645 45.732 45.100 -0.022 0.000 0.621 146 G HN 0.691 nan 8.290 nan 0.000 0.519 147 E N -0.921 119.267 120.200 -0.020 0.000 2.592 147 E HA 0.127 4.491 4.350 0.023 0.000 0.184 147 E C 2.433 179.019 176.600 -0.023 0.000 1.056 147 E CA 0.670 57.059 56.400 -0.018 0.000 1.151 147 E CB -0.158 29.534 29.700 -0.013 0.000 1.435 147 E HN 0.216 nan 8.360 nan 0.000 0.496 148 T N 0.808 115.346 114.554 -0.026 0.000 2.720 148 T HA -0.127 4.237 4.350 0.023 0.000 0.268 148 T C 1.172 175.843 174.700 -0.048 0.000 1.037 148 T CA 1.689 63.768 62.100 -0.035 0.000 1.144 148 T CB -0.407 68.438 68.868 -0.039 0.000 0.864 148 T HN 0.407 nan 8.240 nan 0.000 0.444 149 T N 0.491 115.014 114.554 -0.053 0.000 2.950 149 T HA 0.566 4.931 4.350 0.023 0.000 0.288 149 T C -0.138 174.535 174.700 -0.044 0.000 1.035 149 T CA -1.381 60.684 62.100 -0.059 0.000 1.028 149 T CB 1.649 70.469 68.868 -0.079 0.000 1.109 149 T HN 0.452 nan 8.240 nan 0.000 0.514 150 R N 0.676 121.151 120.500 -0.041 0.000 2.784 150 R HA 0.397 4.751 4.340 0.023 0.000 0.266 150 R C -2.504 173.775 176.300 -0.035 0.000 1.044 150 R CA -1.185 54.895 56.100 -0.034 0.000 1.151 150 R CB -1.113 29.169 30.300 -0.030 0.000 1.037 150 R HN 0.338 nan 8.270 nan 0.000 0.478 151 P HA -0.008 nan 4.420 nan 0.000 0.268 151 P C -0.279 177.002 177.300 -0.032 0.000 1.208 151 P CA -0.005 63.078 63.100 -0.028 0.000 0.777 151 P CB 0.354 32.040 31.700 -0.023 0.000 0.875 152 I N 1.320 121.869 120.570 -0.034 0.000 2.581 152 I HA -0.028 4.156 4.170 0.023 0.000 0.285 152 I C 1.243 177.341 176.117 -0.032 0.000 1.129 152 I CA 0.399 61.676 61.300 -0.038 0.000 1.397 152 I CB -0.168 37.807 38.000 -0.041 0.000 1.399 152 I HN 0.383 nan 8.210 nan 0.000 0.537 153 S N 5.108 120.789 115.700 -0.031 0.000 2.693 153 S HA 0.277 4.761 4.470 0.023 0.000 0.276 153 S C 0.978 175.563 174.600 -0.026 0.000 1.192 153 S CA -0.811 57.374 58.200 -0.025 0.000 0.994 153 S CB 1.717 64.903 63.200 -0.023 0.000 1.012 153 S HN 0.535 nan 8.310 nan 0.000 0.550 154 E N 1.000 121.188 120.200 -0.021 0.000 2.085 154 E HA -0.192 4.172 4.350 0.023 0.000 0.194 154 E C 1.514 178.103 176.600 -0.019 0.000 0.994 154 E CA 1.733 58.121 56.400 -0.020 0.000 0.801 154 E CB -0.633 29.058 29.700 -0.015 0.000 0.743 154 E HN 0.920 nan 8.360 nan 0.000 0.453 155 D N 0.843 121.232 120.400 -0.017 0.000 2.123 155 D HA -0.169 4.485 4.640 0.023 0.000 0.196 155 D C 1.381 177.669 176.300 -0.019 0.000 0.992 155 D CA 1.433 55.424 54.000 -0.015 0.000 0.833 155 D CB 0.044 40.836 40.800 -0.013 0.000 0.954 155 D HN -0.015 nan 8.370 nan 0.000 0.455 156 D N -0.126 120.258 120.400 -0.027 0.000 2.116 156 D HA -0.154 4.500 4.640 0.023 0.000 0.193 156 D C 2.264 178.539 176.300 -0.041 0.000 0.998 156 D CA 0.764 54.742 54.000 -0.037 0.000 0.836 156 D CB -0.369 40.403 40.800 -0.048 0.000 0.951 156 D HN 0.345 nan 8.370 nan 0.000 0.449 157 L N 0.477 121.677 121.223 -0.039 0.000 2.141 157 L HA -0.106 4.248 4.340 0.023 0.000 0.209 157 L C 2.401 179.252 176.870 -0.031 0.000 1.094 157 L CA 0.857 55.672 54.840 -0.042 0.000 0.763 157 L CB -0.243 41.792 42.059 -0.039 0.000 0.908 157 L HN -0.051 nan 8.230 nan 0.000 0.437 158 K N 0.322 120.709 120.400 -0.021 0.000 2.211 158 K HA -0.089 4.245 4.320 0.023 0.000 0.203 158 K C 1.908 178.505 176.600 -0.004 0.000 1.050 158 K CA 1.006 57.286 56.287 -0.012 0.000 0.945 158 K CB 0.036 32.532 32.500 -0.007 0.000 0.732 158 K HN 0.335 nan 8.250 nan 0.000 0.451 159 R N 0.067 120.565 120.500 -0.005 0.000 2.317 159 R HA 0.068 4.422 4.340 0.023 0.000 0.208 159 R C -0.047 176.264 176.300 0.019 0.000 0.914 159 R CA 0.304 56.409 56.100 0.008 0.000 1.060 159 R CB 0.713 31.016 30.300 0.005 0.000 1.015 159 R HN -0.056 nan 8.270 nan 0.000 0.498 160 T N -0.203 114.354 114.554 0.004 0.000 2.886 160 T HA 0.273 4.637 4.350 0.023 0.000 0.292 160 T C -0.569 174.134 174.700 0.005 0.000 1.012 160 T CA -0.566 61.546 62.100 0.019 0.000 0.982 160 T CB 2.377 71.212 68.868 -0.054 0.000 1.018 160 T HN -0.194 nan 8.240 nan 0.000 0.451 161 S N 2.315 118.046 115.700 0.051 0.000 2.420 161 S HA 0.506 4.990 4.470 0.023 0.000 0.313 161 S C -0.017 174.501 174.600 -0.137 0.000 1.079 161 S CA -0.695 57.453 58.200 -0.087 0.000 1.104 161 S CB 0.435 63.642 63.200 0.011 0.000 0.969 161 S HN 0.516 nan 8.310 nan 0.000 0.471 162 V N 4.702 124.451 119.914 -0.276 0.000 2.459 162 V HA 0.498 4.632 4.120 0.023 0.000 0.295 162 V C -1.040 174.815 176.094 -0.399 0.000 1.029 162 V CA -0.715 61.484 62.300 -0.169 0.000 0.874 162 V CB 0.640 32.417 31.823 -0.077 0.000 0.985 162 V HN 0.766 nan 8.190 nan 0.000 0.438 163 Y N 1.583 121.754 120.300 -0.216 0.000 2.485 163 Y HA 0.620 5.190 4.550 0.033 0.000 0.345 163 Y C 0.447 176.115 175.900 -0.387 0.000 0.998 163 Y CA -0.622 57.267 58.100 -0.351 0.000 1.059 163 Y CB 2.264 40.347 38.460 -0.628 0.000 1.234 163 Y HN 0.555 nan 8.280 nan 0.000 0.461 164 S N 3.411 119.068 115.700 -0.072 0.000 2.530 164 S HA 0.470 4.954 4.470 0.023 0.000 0.322 164 S C -1.348 173.239 174.600 -0.021 0.000 1.085 164 S CA -0.684 57.488 58.200 -0.046 0.000 1.096 164 S CB 0.267 63.458 63.200 -0.014 0.000 0.988 164 S HN 0.698 nan 8.310 nan 0.000 0.466 165 L N 5.342 126.583 121.223 0.030 0.000 2.272 165 L HA 0.482 4.836 4.340 0.023 0.000 0.284 165 L C 0.166 177.080 176.870 0.072 0.000 1.045 165 L CA -0.278 54.605 54.840 0.072 0.000 0.842 165 L CB 1.051 43.230 42.059 0.199 0.000 1.224 165 L HN 0.704 nan 8.230 nan 0.000 0.430 166 S N 5.405 121.124 115.700 0.031 0.000 2.481 166 S HA 0.368 4.852 4.470 0.023 0.000 0.276 166 S C 0.063 174.677 174.600 0.023 0.000 1.247 166 S CA -0.529 57.687 58.200 0.028 0.000 1.053 166 S CB 0.058 63.260 63.200 0.003 0.000 0.925 166 S HN 0.510 nan 8.310 nan 0.000 0.491 167 I N 5.294 125.877 120.570 0.022 0.000 2.471 167 I HA 0.146 4.330 4.170 0.023 0.000 0.286 167 I C 0.652 176.740 176.117 -0.048 0.000 1.079 167 I CA -0.256 61.038 61.300 -0.010 0.000 1.398 167 I CB 0.875 38.841 38.000 -0.057 0.000 1.403 167 I HN 0.671 nan 8.210 nan 0.000 0.530 168 D N 5.626 126.018 120.400 -0.013 0.000 2.369 168 D HA 0.150 4.804 4.640 0.023 0.000 0.231 168 D C 0.492 176.761 176.300 -0.051 0.000 0.967 168 D CA 0.874 54.860 54.000 -0.024 0.000 0.905 168 D CB 0.429 41.241 40.800 0.020 0.000 1.044 168 D HN 0.494 nan 8.370 nan 0.000 0.487 169 R N -0.789 119.731 120.500 0.033 0.000 2.764 169 R HA 0.524 4.878 4.340 0.023 0.000 0.270 169 R C -1.388 175.060 176.300 0.246 0.000 1.014 169 R CA -1.014 55.126 56.100 0.066 0.000 0.904 169 R CB 1.990 32.392 30.300 0.171 0.000 1.236 169 R HN 0.028 nan 8.270 nan 0.000 0.466 170 W N -0.879 120.500 121.300 0.131 0.000 3.074 170 W HA 0.774 5.445 4.660 0.018 0.000 0.332 170 W C -1.553 175.025 176.519 0.098 0.000 1.253 170 W CA -1.449 55.933 57.345 0.061 0.000 1.180 170 W CB 0.933 30.377 29.460 -0.028 0.000 1.445 170 W HN 0.459 nan 8.180 nan 0.000 0.573 171 S N -0.096 115.771 115.700 0.279 0.000 2.549 171 S HA 0.845 5.329 4.470 0.023 0.000 0.280 171 S C -0.771 173.851 174.600 0.036 0.000 1.109 171 S CA -0.166 58.138 58.200 0.174 0.000 0.905 171 S CB 1.280 64.603 63.200 0.206 0.000 1.081 171 S HN 1.249 nan 8.310 nan 0.000 0.477 172 G N 2.081 110.897 108.800 0.027 0.000 2.662 172 G HA2 0.657 4.631 3.960 0.023 0.000 0.302 172 G HA3 0.657 4.631 3.960 0.023 0.000 0.302 172 G C -1.757 173.111 174.900 -0.052 0.000 1.389 172 G CA -0.561 44.576 45.100 0.062 0.000 0.998 172 G HN 0.625 nan 8.290 nan 0.000 0.502 173 K N 0.685 121.091 120.400 0.010 0.000 2.513 173 K HA 0.503 4.837 4.320 0.023 0.000 0.251 173 K C -1.350 175.250 176.600 -0.001 0.000 0.939 173 K CA -0.658 55.628 56.287 -0.001 0.000 0.793 173 K CB 2.440 35.056 32.500 0.194 0.000 1.241 173 K HN 0.526 nan 8.250 nan 0.000 0.431 174 E N 3.358 123.426 120.200 -0.221 0.000 2.263 174 E HA 0.263 4.627 4.350 0.023 0.000 0.268 174 E C -1.653 174.731 176.600 -0.358 0.000 0.884 174 E CA -0.727 55.523 56.400 -0.249 0.000 0.766 174 E CB 1.233 30.811 29.700 -0.204 0.000 1.196 174 E HN 0.446 nan 8.360 nan 0.000 0.416 175 N N 5.285 123.564 118.700 -0.701 0.000 2.617 175 N HA 0.136 4.890 4.740 0.023 0.000 0.263 175 N C -1.707 173.625 175.510 -0.296 0.000 1.074 175 N CA -0.362 52.425 53.050 -0.438 0.000 0.841 175 N CB 0.689 38.961 38.487 -0.359 0.000 1.221 175 N HN 0.654 nan 8.380 nan 0.000 0.529 176 W N 4.193 125.335 121.300 -0.263 0.000 1.602 176 W HA 0.488 5.161 4.660 0.021 0.000 0.294 176 W C -0.557 175.904 176.519 -0.096 0.000 0.838 176 W CA -0.594 56.656 57.345 -0.159 0.000 2.320 176 W CB 0.437 29.835 29.460 -0.103 0.000 2.318 176 W HN 0.467 nan 8.180 nan 0.000 0.467 177 A N 0.853 123.662 122.820 -0.019 0.000 2.366 177 A HA 0.039 4.373 4.320 0.023 0.000 0.249 177 A C 1.262 178.822 177.584 -0.040 0.000 1.084 177 A CA 0.261 52.293 52.037 -0.007 0.000 0.794 177 A CB 0.598 19.580 19.000 -0.031 0.000 1.034 177 A HN 0.605 nan 8.150 nan 0.000 0.491 178 E N -0.085 120.119 120.200 0.007 0.000 2.285 178 E HA -0.066 4.298 4.350 0.023 0.000 0.194 178 E C 0.541 177.132 176.600 -0.016 0.000 0.997 178 E CA 0.883 57.285 56.400 0.004 0.000 0.845 178 E CB 0.104 29.826 29.700 0.037 0.000 0.782 178 E HN 0.661 nan 8.360 nan 0.000 0.491 179 Q N -0.192 119.598 119.800 -0.017 0.000 2.340 179 Q HA 0.520 4.874 4.340 0.023 0.000 0.276 179 Q C -1.618 174.368 176.000 -0.023 0.000 1.048 179 Q CA -0.575 55.221 55.803 -0.011 0.000 0.832 179 Q CB 1.948 30.690 28.738 0.007 0.000 1.373 179 Q HN 0.190 nan 8.270 nan 0.000 0.409 180 A N 3.321 126.125 122.820 -0.027 0.000 2.366 180 A HA 0.367 4.701 4.320 0.023 0.000 0.249 180 A C 0.026 177.596 177.584 -0.024 0.000 1.084 180 A CA -0.326 51.691 52.037 -0.033 0.000 0.794 180 A CB 0.099 19.074 19.000 -0.043 0.000 1.034 180 A HN 0.780 nan 8.150 nan 0.000 0.491 181 I N 1.606 122.161 120.570 -0.025 0.000 2.775 181 I HA -0.016 4.168 4.170 0.023 0.000 0.290 181 I C 0.477 176.578 176.117 -0.026 0.000 1.203 181 I CA 0.398 61.686 61.300 -0.019 0.000 1.433 181 I CB 0.254 38.242 38.000 -0.020 0.000 1.354 181 I HN 0.589 nan 8.210 nan 0.000 0.579 182 Q N 4.505 124.297 119.800 -0.015 0.000 2.297 182 Q HA 0.370 4.724 4.340 0.023 0.000 0.269 182 Q C -0.676 175.319 176.000 -0.008 0.000 1.051 182 Q CA -0.913 54.882 55.803 -0.014 0.000 0.869 182 Q CB 1.811 30.552 28.738 0.004 0.000 1.346 182 Q HN 0.428 nan 8.270 nan 0.000 0.457 183 E N 0.859 121.058 120.200 -0.003 0.000 2.081 183 E HA 0.072 4.436 4.350 0.023 0.000 0.281 183 E C 0.264 176.884 176.600 0.033 0.000 0.986 183 E CA -0.012 56.393 56.400 0.008 0.000 0.796 183 E CB 0.863 30.562 29.700 -0.002 0.000 1.085 183 E HN 0.502 nan 8.360 nan 0.000 0.398 184 E N 3.011 123.218 120.200 0.013 0.000 2.204 184 E HA -0.137 4.227 4.350 0.023 0.000 0.195 184 E C 0.070 176.637 176.600 -0.056 0.000 0.990 184 E CA 1.266 57.667 56.400 0.002 0.000 0.821 184 E CB 0.189 29.897 29.700 0.013 0.000 0.750 184 E HN 0.535 nan 8.360 nan 0.000 0.477 185 D N -0.518 119.811 120.400 -0.117 0.000 2.370 185 D HA 0.022 4.676 4.640 0.023 0.000 0.230 185 D C -0.589 175.601 176.300 -0.184 0.000 1.143 185 D CA 0.104 53.843 54.000 -0.435 0.000 0.834 185 D CB -0.155 40.297 40.800 -0.580 0.000 0.944 185 D HN 0.221 nan 8.370 nan 0.000 0.504 186 W N 1.458 122.643 121.300 -0.192 0.000 2.936 186 W HA 0.285 4.959 4.660 0.025 0.000 0.338 186 W C -2.776 173.702 176.519 -0.068 0.000 1.121 186 W CA -2.313 54.970 57.345 -0.102 0.000 1.209 186 W CB 1.732 31.147 29.460 -0.076 0.000 1.420 186 W HN -0.281 nan 8.180 nan 0.000 0.516 187 P HA -0.016 nan 4.420 nan 0.000 0.260 187 P C -0.242 177.079 177.300 0.035 0.000 1.172 187 P CA 0.817 63.801 63.100 -0.193 0.000 0.760 187 P CB 0.269 31.774 31.700 -0.324 0.000 0.773 188 A N 4.550 127.392 122.820 0.037 0.000 2.466 188 A HA 0.138 4.472 4.320 0.023 0.000 0.238 188 A C 0.307 177.952 177.584 0.102 0.000 1.074 188 A CA -0.304 51.777 52.037 0.074 0.000 0.774 188 A CB -0.316 18.715 19.000 0.052 0.000 1.015 188 A HN 0.549 nan 8.150 nan 0.000 0.498 189 L N 1.808 123.097 121.223 0.110 0.000 2.485 189 L HA 0.224 4.579 4.340 0.023 0.000 0.275 189 L C 1.466 178.460 176.870 0.207 0.000 1.207 189 L CA 0.045 54.985 54.840 0.166 0.000 0.855 189 L CB -0.007 42.130 42.059 0.129 0.000 1.114 189 L HN 0.909 nan 8.230 nan 0.000 0.485 190 G N 2.613 111.580 108.800 0.278 0.000 2.684 190 G HA2 0.184 4.158 3.960 0.023 0.000 0.255 190 G HA3 0.184 4.158 3.960 0.023 0.000 0.255 190 G C -1.795 173.199 174.900 0.157 0.000 1.219 190 G CA -0.888 44.321 45.100 0.181 0.000 0.901 190 G HN 0.524 nan 8.290 nan 0.000 0.548 191 P HA -0.098 nan 4.420 nan 0.000 0.219 191 P C 1.831 179.124 177.300 -0.011 0.000 1.146 191 P CA 1.274 64.398 63.100 0.040 0.000 0.808 191 P CB 0.141 31.851 31.700 0.015 0.000 0.779 192 E N -0.854 119.292 120.200 -0.091 0.000 2.171 192 E HA -0.225 4.139 4.350 0.023 0.000 0.197 192 E C 1.621 178.012 176.600 -0.348 0.000 0.997 192 E CA 1.415 57.648 56.400 -0.279 0.000 0.810 192 E CB -1.309 28.115 29.700 -0.459 0.000 0.738 192 E HN 0.413 nan 8.360 nan 0.000 0.467 193 W N 0.527 121.835 121.300 0.014 0.000 2.574 193 W HA 0.284 4.958 4.660 0.023 0.000 0.282 193 W C 2.355 178.883 176.519 0.016 0.000 1.197 193 W CA -0.062 57.292 57.345 0.016 0.000 1.376 193 W CB 0.126 29.598 29.460 0.020 0.000 1.091 193 W HN -0.085 nan 8.180 nan 0.000 0.569 194 L N -0.681 120.690 121.223 0.247 0.000 2.664 194 L HA 0.391 4.745 4.340 0.023 0.000 0.233 194 L C 1.112 178.038 176.870 0.092 0.000 1.113 194 L CA -0.011 54.924 54.840 0.158 0.000 0.896 194 L CB -0.429 41.711 42.059 0.134 0.000 1.163 194 L HN -0.107 nan 8.230 nan 0.000 0.497 195 G N 0.000 108.840 108.800 0.066 0.000 5.446 195 G HA2 0.000 3.974 3.960 0.023 0.000 0.244 195 G HA3 0.000 3.974 3.960 0.023 0.000 0.244 195 G CA 0.000 45.121 45.100 0.035 0.000 0.502 195 G HN 0.000 nan 8.290 nan 0.000 0.925