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 2hk8_1_F DATA FIRST_RESID 1 DATA SEQUENCE MINAQTQLYG VIGFPVKHSL SPVFQNALIR YAGLNAVYLA FEINPEELKK DATA SEQUENCE AFEGFKALKV KGINVTVPFK EEIIPLLDYV EDTAKEIGAV NTVKFENGKA DATA SEQUENCE YGYNTDWIGF LKSLKSLIPE VKEKSILVLG AGGASRAVIY ALVKEGAKVF DATA SEQUENCE LWNRTKEKAI KLAQKFPLEV VNSPEEVIDK VQVIVNTTSV GLKDEDPEIF DATA SEQUENCE NYDLIKKDHV VVDIIYKETK LLKKAKEKGA KLLDGLPMLL WQGIEAFKIW DATA SEQUENCE NGCEVPYSVA ERSV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.314 176.300 0.023 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 I N 4.280 124.863 120.570 0.022 0.000 2.533 2 I HA 0.075 4.245 4.170 -0.000 0.000 0.284 2 I C -0.135 175.993 176.117 0.018 0.000 1.109 2 I CA 0.185 61.498 61.300 0.023 0.000 1.412 2 I CB 0.239 38.252 38.000 0.022 0.000 1.396 2 I HN 0.452 nan 8.210 nan 0.000 0.543 3 N N 4.465 123.176 118.700 0.019 0.000 3.204 3 N HA 0.431 5.171 4.740 -0.000 0.000 0.285 3 N C 0.066 175.583 175.510 0.012 0.000 1.536 3 N CA -0.614 52.444 53.050 0.013 0.000 0.832 3 N CB 0.875 39.370 38.487 0.013 0.000 1.645 3 N HN 0.364 nan 8.380 nan 0.000 0.586 4 A N -1.162 121.662 122.820 0.007 0.000 2.248 4 A HA -0.056 4.264 4.320 -0.000 0.000 0.210 4 A C 1.222 178.807 177.584 0.003 0.000 1.174 4 A CA 0.971 53.009 52.037 0.003 0.000 0.750 4 A CB -0.759 18.241 19.000 -0.001 0.000 0.780 4 A HN 0.640 nan 8.150 nan 0.000 0.478 5 Q N -0.843 118.962 119.800 0.009 0.000 2.319 5 Q HA 0.048 4.388 4.340 -0.000 0.000 0.209 5 Q C -0.269 175.742 176.000 0.019 0.000 0.884 5 Q CA -0.032 55.778 55.803 0.010 0.000 0.938 5 Q CB 0.411 29.157 28.738 0.013 0.000 1.098 5 Q HN 0.507 nan 8.270 nan 0.000 0.517 6 T N 2.615 117.183 114.554 0.025 0.000 2.871 6 T HA 0.013 4.363 4.350 -0.000 0.000 0.296 6 T C 0.090 174.811 174.700 0.035 0.000 0.998 6 T CA 0.482 62.607 62.100 0.041 0.000 1.162 6 T CB 0.520 69.415 68.868 0.043 0.000 0.947 6 T HN 0.147 nan 8.240 nan 0.000 0.536 7 Q N 1.182 121.015 119.800 0.056 0.000 2.212 7 Q HA 0.650 4.990 4.340 -0.000 0.000 0.238 7 Q C -0.689 175.328 176.000 0.027 0.000 0.955 7 Q CA -0.998 54.811 55.803 0.010 0.000 0.906 7 Q CB 1.104 29.844 28.738 0.003 0.000 1.215 7 Q HN 0.434 nan 8.270 nan 0.000 0.478 8 L N 0.975 122.133 121.223 -0.109 0.000 2.365 8 L HA 0.524 4.864 4.340 -0.000 0.000 0.273 8 L C -1.861 174.827 176.870 -0.304 0.000 1.000 8 L CA -0.293 54.506 54.840 -0.069 0.000 0.819 8 L CB 1.067 43.121 42.059 -0.008 0.000 1.284 8 L HN 0.533 nan 8.230 nan 0.000 0.418 9 Y N 2.744 122.961 120.300 -0.139 0.000 2.638 9 Y HA 0.929 5.479 4.550 -0.000 0.000 0.339 9 Y C 0.558 176.136 175.900 -0.536 0.000 1.084 9 Y CA -0.200 57.688 58.100 -0.354 0.000 1.068 9 Y CB 2.439 40.702 38.460 -0.329 0.000 1.294 9 Y HN 0.775 nan 8.280 nan 0.000 0.480 10 G N -0.474 107.868 108.800 -0.762 0.000 2.342 10 G HA2 0.422 4.382 3.960 -0.000 0.000 0.297 10 G HA3 0.422 4.382 3.960 -0.000 0.000 0.297 10 G C -2.473 172.063 174.900 -0.607 0.000 1.313 10 G CA -0.543 43.937 45.100 -1.032 0.000 0.830 10 G HN 0.693 nan 8.290 nan 0.000 0.506 11 V N 0.933 120.729 119.914 -0.197 0.000 2.540 11 V HA 0.792 4.912 4.120 -0.000 0.000 0.302 11 V C -0.060 176.206 176.094 0.286 0.000 1.035 11 V CA -0.907 61.492 62.300 0.166 0.000 0.873 11 V CB 1.109 33.114 31.823 0.303 0.000 0.992 11 V HN 1.035 nan 8.190 nan 0.000 0.428 12 I N 4.454 125.226 120.570 0.338 0.000 2.525 12 I HA 1.077 5.247 4.170 -0.000 0.000 0.301 12 I C 0.070 176.490 176.117 0.504 0.000 0.992 12 I CA -0.238 61.330 61.300 0.446 0.000 1.162 12 I CB 1.816 40.071 38.000 0.425 0.000 1.332 12 I HN 0.863 nan 8.210 nan 0.000 0.458 13 G N 4.050 113.198 108.800 0.580 0.000 2.356 13 G HA2 0.504 4.463 3.960 -0.000 0.000 0.294 13 G HA3 0.504 4.463 3.960 -0.000 0.000 0.294 13 G C -2.310 172.906 174.900 0.525 0.000 1.423 13 G CA -0.603 44.805 45.100 0.512 0.000 0.806 13 G HN 0.678 nan 8.290 nan 0.000 0.527 14 F N 2.340 122.333 119.950 0.071 0.000 3.164 14 F HA 0.580 5.107 4.527 -0.000 0.000 0.375 14 F C -2.321 173.475 175.800 -0.006 0.000 1.257 14 F CA -1.737 56.301 58.000 0.063 0.000 1.171 14 F CB 2.009 41.057 39.000 0.079 0.000 1.588 14 F HN 0.441 nan 8.300 nan 0.000 0.604 15 P HA 0.484 nan 4.420 nan 0.000 0.278 15 P C -0.168 177.163 177.300 0.051 0.000 1.266 15 P CA -0.258 62.768 63.100 -0.124 0.000 0.807 15 P CB 2.469 34.061 31.700 -0.180 0.000 1.094 16 V N -3.703 116.263 119.914 0.086 0.000 3.400 16 V HA 0.183 4.303 4.120 -0.000 0.000 0.281 16 V C 1.860 177.971 176.094 0.029 0.000 1.617 16 V CA -0.006 62.352 62.300 0.097 0.000 1.044 16 V CB -0.657 31.261 31.823 0.158 0.000 0.858 16 V HN 0.302 nan 8.190 nan 0.000 0.425 17 K N 0.334 120.718 120.400 -0.026 0.000 2.242 17 K HA -0.164 4.156 4.320 -0.000 0.000 0.206 17 K C 1.266 177.652 176.600 -0.357 0.000 1.045 17 K CA 1.884 58.063 56.287 -0.179 0.000 0.930 17 K CB -0.225 32.137 32.500 -0.231 0.000 0.726 17 K HN 0.628 nan 8.250 nan 0.000 0.462 18 H N -0.946 118.123 119.070 -0.001 0.000 2.512 18 H HA 0.127 4.683 4.556 -0.000 0.000 0.276 18 H C -0.119 175.187 175.328 -0.037 0.000 1.126 18 H CA -0.169 55.866 56.048 -0.021 0.000 1.060 18 H CB 0.504 30.248 29.762 -0.029 0.000 1.646 18 H HN -0.014 nan 8.280 nan 0.000 0.571 19 S N 0.682 116.412 115.700 0.050 0.000 2.562 19 S HA 0.099 4.569 4.470 -0.000 0.000 0.281 19 S C 1.413 176.025 174.600 0.019 0.000 1.333 19 S CA -0.469 57.757 58.200 0.044 0.000 1.052 19 S CB 0.542 63.787 63.200 0.076 0.000 0.884 19 S HN 0.407 nan 8.310 nan 0.000 0.506 20 L N 3.920 125.157 121.223 0.023 0.000 2.477 20 L HA 0.056 4.396 4.340 -0.000 0.000 0.220 20 L C 2.498 179.336 176.870 -0.053 0.000 1.106 20 L CA 0.127 54.992 54.840 0.042 0.000 0.851 20 L CB -0.459 41.660 42.059 0.100 0.000 0.994 20 L HN 0.637 nan 8.230 nan 0.000 0.462 21 S N 0.984 116.584 115.700 -0.166 0.000 2.372 21 S HA -0.148 4.322 4.470 -0.000 0.000 0.227 21 S C -0.518 173.535 174.600 -0.912 0.000 1.044 21 S CA 1.775 59.507 58.200 -0.780 0.000 1.050 21 S CB -0.992 62.047 63.200 -0.267 0.000 0.901 21 S HN 0.289 nan 8.310 nan 0.000 0.447 22 P HA -0.062 nan 4.420 nan 0.000 0.216 22 P C 1.558 178.697 177.300 -0.269 0.000 1.153 22 P CA 0.804 63.795 63.100 -0.183 0.000 0.858 22 P CB -0.131 31.578 31.700 0.015 0.000 0.789 23 V N -0.081 119.705 119.914 -0.212 0.000 2.233 23 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 23 V C 2.281 178.295 176.094 -0.134 0.000 1.050 23 V CA 2.444 64.674 62.300 -0.117 0.000 1.010 23 V CB -1.681 30.129 31.823 -0.021 0.000 0.637 23 V HN 0.113 nan 8.190 nan 0.000 0.444 24 F N 0.056 119.885 119.950 -0.203 0.000 2.367 24 F HA 0.036 4.563 4.527 -0.000 0.000 0.298 24 F C 2.263 177.862 175.800 -0.335 0.000 1.094 24 F CA 0.890 58.733 58.000 -0.262 0.000 1.409 24 F CB -0.838 37.994 39.000 -0.280 0.000 1.064 24 F HN 0.019 nan 8.300 nan 0.000 0.528 25 Q N 1.332 120.631 119.800 -0.836 0.000 2.119 25 Q HA -0.123 4.217 4.340 -0.000 0.000 0.201 25 Q C 1.728 177.502 176.000 -0.376 0.000 0.972 25 Q CA 1.214 56.579 55.803 -0.730 0.000 0.847 25 Q CB -0.634 27.253 28.738 -1.418 0.000 0.903 25 Q HN 0.548 nan 8.270 nan 0.000 0.433 26 N N 0.391 118.932 118.700 -0.265 0.000 2.270 26 N HA -0.060 4.680 4.740 -0.000 0.000 0.181 26 N C 1.614 177.071 175.510 -0.088 0.000 1.016 26 N CA 1.017 54.011 53.050 -0.094 0.000 0.870 26 N CB 0.022 38.481 38.487 -0.046 0.000 0.979 26 N HN 0.180 nan 8.380 nan 0.000 0.431 27 A N 1.489 124.235 122.820 -0.122 0.000 1.930 27 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 27 A C 2.335 179.848 177.584 -0.118 0.000 1.175 27 A CA 0.803 52.786 52.037 -0.089 0.000 0.627 27 A CB -0.590 18.357 19.000 -0.090 0.000 0.815 27 A HN 0.177 nan 8.150 nan 0.000 0.443 28 L N -0.798 120.256 121.223 -0.282 0.000 2.093 28 L HA -0.138 4.201 4.340 -0.000 0.000 0.208 28 L C 2.448 179.151 176.870 -0.278 0.000 1.085 28 L CA 1.068 55.590 54.840 -0.530 0.000 0.755 28 L CB -0.573 40.723 42.059 -1.271 0.000 0.904 28 L HN 0.347 nan 8.230 nan 0.000 0.435 29 I N -0.359 120.160 120.570 -0.084 0.000 2.202 29 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 29 I C 2.849 179.056 176.117 0.150 0.000 1.091 29 I CA 1.234 62.662 61.300 0.213 0.000 1.368 29 I CB -0.220 37.882 38.000 0.171 0.000 1.058 29 I HN 0.184 nan 8.210 nan 0.000 0.410 30 R N -0.343 120.204 120.500 0.078 0.000 2.073 30 R HA -0.233 4.107 4.340 -0.000 0.000 0.234 30 R C 2.414 178.759 176.300 0.075 0.000 1.134 30 R CA 1.927 58.066 56.100 0.065 0.000 0.952 30 R CB -0.653 29.670 30.300 0.039 0.000 0.850 30 R HN 0.347 nan 8.270 nan 0.000 0.433 31 Y N 1.117 121.407 120.300 -0.016 0.000 2.128 31 Y HA -0.254 4.296 4.550 -0.000 0.000 0.284 31 Y C 2.188 178.112 175.900 0.041 0.000 1.154 31 Y CA 1.630 59.725 58.100 -0.008 0.000 1.149 31 Y CB -0.290 38.138 38.460 -0.052 0.000 0.976 31 Y HN 0.061 nan 8.280 nan 0.000 0.505 32 A N -0.312 122.622 122.820 0.189 0.000 2.119 32 A HA 0.170 4.490 4.320 -0.000 0.000 0.217 32 A C 1.996 179.611 177.584 0.052 0.000 1.153 32 A CA 1.195 53.333 52.037 0.168 0.000 0.692 32 A CB -1.416 17.834 19.000 0.416 0.000 0.799 32 A HN 1.107 nan 8.150 nan 0.000 0.458 33 G N -1.472 107.351 108.800 0.040 0.000 2.143 33 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.248 33 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.248 33 G C 0.074 175.007 174.900 0.054 0.000 0.991 33 G CA 0.307 45.419 45.100 0.020 0.000 0.689 33 G HN 0.477 nan 8.290 nan 0.000 0.522 34 L N -0.051 121.231 121.223 0.098 0.000 2.436 34 L HA 0.370 4.710 4.340 -0.000 0.000 0.265 34 L C 0.823 177.750 176.870 0.096 0.000 1.168 34 L CA -0.747 54.154 54.840 0.101 0.000 0.815 34 L CB 0.639 42.776 42.059 0.130 0.000 1.109 34 L HN 0.144 nan 8.230 nan 0.000 0.462 35 N N 1.897 120.652 118.700 0.090 0.000 2.918 35 N HA 0.550 5.289 4.740 -0.000 0.000 0.247 35 N C -0.997 174.580 175.510 0.113 0.000 1.117 35 N CA -0.046 53.054 53.050 0.083 0.000 1.005 35 N CB 0.389 38.912 38.487 0.060 0.000 1.297 35 N HN 0.735 nan 8.380 nan 0.000 0.513 36 A N 0.748 123.651 122.820 0.138 0.000 2.581 36 A HA 0.731 5.051 4.320 -0.000 0.000 0.290 36 A C -1.290 176.399 177.584 0.176 0.000 1.119 36 A CA -0.423 51.730 52.037 0.193 0.000 0.670 36 A CB 0.901 20.106 19.000 0.340 0.000 1.280 36 A HN 0.555 nan 8.150 nan 0.000 0.425 37 V N -2.500 117.540 119.914 0.210 0.000 3.049 37 V HA 0.837 4.957 4.120 -0.000 0.000 0.309 37 V C -1.327 174.918 176.094 0.250 0.000 1.148 37 V CA -0.773 61.633 62.300 0.177 0.000 0.990 37 V CB 1.563 33.449 31.823 0.106 0.000 1.039 37 V HN 1.508 nan 8.190 nan 0.000 0.430 38 Y N 3.250 123.583 120.300 0.054 0.000 2.350 38 Y HA 0.849 5.399 4.550 -0.000 0.000 0.338 38 Y C -0.949 174.925 175.900 -0.044 0.000 0.961 38 Y CA -0.884 57.241 58.100 0.041 0.000 1.100 38 Y CB 1.611 40.073 38.460 0.003 0.000 1.179 38 Y HN 0.842 nan 8.280 nan 0.000 0.454 39 L N 4.664 125.786 121.223 -0.169 0.000 2.301 39 L HA 0.932 5.272 4.340 -0.000 0.000 0.264 39 L C -0.572 176.031 176.870 -0.445 0.000 1.016 39 L CA -1.575 53.083 54.840 -0.305 0.000 0.821 39 L CB 1.884 43.633 42.059 -0.516 0.000 1.346 39 L HN 0.677 nan 8.230 nan 0.000 0.429 40 A N 0.812 123.393 122.820 -0.398 0.000 2.292 40 A HA 0.776 5.096 4.320 -0.000 0.000 0.319 40 A C -1.297 176.068 177.584 -0.366 0.000 1.206 40 A CA -0.181 51.721 52.037 -0.225 0.000 0.835 40 A CB 0.191 19.151 19.000 -0.067 0.000 1.164 40 A HN 0.438 nan 8.150 nan 0.000 0.505 41 F N 1.078 121.100 119.950 0.120 0.000 2.403 41 F HA 0.321 4.848 4.527 -0.000 0.000 0.355 41 F C 0.557 176.474 175.800 0.195 0.000 1.119 41 F CA -0.371 57.721 58.000 0.154 0.000 1.007 41 F CB 1.905 41.044 39.000 0.230 0.000 1.194 41 F HN 0.696 nan 8.300 nan 0.000 0.443 42 E N 5.304 125.703 120.200 0.332 0.000 1.996 42 E HA 0.341 4.691 4.350 -0.000 0.000 0.280 42 E C -0.906 175.880 176.600 0.311 0.000 1.092 42 E CA -0.590 56.016 56.400 0.344 0.000 0.862 42 E CB 0.448 30.317 29.700 0.281 0.000 1.066 42 E HN 0.630 nan 8.360 nan 0.000 0.396 43 I N 2.463 123.228 120.570 0.325 0.000 2.377 43 I HA 0.337 4.507 4.170 -0.000 0.000 0.293 43 I C -0.167 175.950 176.117 0.001 0.000 0.987 43 I CA -0.749 60.631 61.300 0.133 0.000 1.185 43 I CB 1.435 39.456 38.000 0.035 0.000 1.341 43 I HN 0.266 nan 8.210 nan 0.000 0.455 44 N N 7.165 125.752 118.700 -0.189 0.000 2.454 44 N HA 0.094 4.833 4.740 -0.000 0.000 0.260 44 N C -1.750 173.635 175.510 -0.209 0.000 1.218 44 N CA -0.965 51.825 53.050 -0.432 0.000 0.904 44 N CB 1.194 39.528 38.487 -0.254 0.000 1.065 44 N HN 0.478 nan 8.380 nan 0.000 0.462 45 P HA -0.167 nan 4.420 nan 0.000 0.218 45 P C 0.376 177.732 177.300 0.093 0.000 1.152 45 P CA 1.576 64.772 63.100 0.159 0.000 0.857 45 P CB 0.300 32.042 31.700 0.069 0.000 0.787 46 E N -1.012 119.179 120.200 -0.014 0.000 2.427 46 E HA -0.082 4.268 4.350 -0.000 0.000 0.196 46 E C 1.129 177.698 176.600 -0.051 0.000 1.028 46 E CA 0.596 56.984 56.400 -0.020 0.000 0.864 46 E CB -0.463 29.221 29.700 -0.027 0.000 0.813 46 E HN 0.449 nan 8.360 nan 0.000 0.514 47 E N 0.076 120.225 120.200 -0.085 0.000 2.444 47 E HA 0.079 4.429 4.350 -0.000 0.000 0.191 47 E C 1.472 177.978 176.600 -0.157 0.000 1.041 47 E CA -0.204 56.130 56.400 -0.110 0.000 0.883 47 E CB 0.234 29.866 29.700 -0.114 0.000 1.024 47 E HN 0.231 nan 8.360 nan 0.000 0.470 48 L N 1.495 122.600 121.223 -0.196 0.000 2.012 48 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 48 L C 2.502 179.295 176.870 -0.128 0.000 1.073 48 L CA 1.644 56.302 54.840 -0.304 0.000 0.748 48 L CB -0.110 41.722 42.059 -0.377 0.000 0.891 48 L HN 0.103 nan 8.230 nan 0.000 0.431 49 K N -0.022 120.335 120.400 -0.071 0.000 2.057 49 K HA -0.244 4.076 4.320 -0.000 0.000 0.206 49 K C 2.191 178.796 176.600 0.008 0.000 1.050 49 K CA 1.447 57.740 56.287 0.010 0.000 0.935 49 K CB 0.024 32.523 32.500 -0.003 0.000 0.715 49 K HN 0.219 nan 8.250 nan 0.000 0.439 50 K N 0.018 120.377 120.400 -0.068 0.000 2.026 50 K HA -0.129 4.191 4.320 -0.000 0.000 0.208 50 K C 2.065 178.543 176.600 -0.203 0.000 1.048 50 K CA 1.363 57.580 56.287 -0.116 0.000 0.929 50 K CB -0.154 32.273 32.500 -0.122 0.000 0.713 50 K HN 0.222 nan 8.250 nan 0.000 0.439 51 A N 0.680 123.352 122.820 -0.247 0.000 1.877 51 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 51 A C 2.002 179.264 177.584 -0.538 0.000 1.186 51 A CA 1.383 53.132 52.037 -0.479 0.000 0.620 51 A CB -0.801 17.962 19.000 -0.394 0.000 0.822 51 A HN 0.415 nan 8.150 nan 0.000 0.443 52 F N 1.212 121.020 119.950 -0.237 0.000 2.095 52 F HA -0.184 4.343 4.527 -0.000 0.000 0.298 52 F C 2.238 177.994 175.800 -0.073 0.000 1.104 52 F CA 2.258 60.273 58.000 0.024 0.000 1.232 52 F CB -0.352 38.688 39.000 0.066 0.000 0.987 52 F HN 0.389 nan 8.300 nan 0.000 0.475 53 E N -0.373 119.734 120.200 -0.154 0.000 2.204 53 E HA -0.129 4.221 4.350 -0.000 0.000 0.195 53 E C 2.482 178.872 176.600 -0.350 0.000 0.990 53 E CA 0.792 57.048 56.400 -0.240 0.000 0.821 53 E CB -0.643 28.998 29.700 -0.098 0.000 0.750 53 E HN 0.592 nan 8.360 nan 0.000 0.477 54 G N 1.062 109.605 108.800 -0.429 0.000 2.404 54 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.215 54 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.215 54 G C 1.189 175.758 174.900 -0.552 0.000 1.174 54 G CA 0.348 45.150 45.100 -0.496 0.000 0.780 54 G HN 0.115 nan 8.290 nan 0.000 0.537 55 F N 1.516 121.134 119.950 -0.554 0.000 2.161 55 F HA 0.005 4.532 4.527 -0.000 0.000 0.300 55 F C 2.670 177.932 175.800 -0.896 0.000 1.089 55 F CA 1.191 58.737 58.000 -0.755 0.000 1.282 55 F CB -0.195 38.269 39.000 -0.892 0.000 1.010 55 F HN 0.102 nan 8.300 nan 0.000 0.485 56 K N -0.089 119.910 120.400 -0.668 0.000 2.031 56 K HA -0.037 4.283 4.320 -0.000 0.000 0.205 56 K C 2.392 178.788 176.600 -0.339 0.000 1.049 56 K CA 1.190 57.150 56.287 -0.544 0.000 0.939 56 K CB -0.608 31.636 32.500 -0.427 0.000 0.717 56 K HN 0.216 nan 8.250 nan 0.000 0.438 57 A N 1.380 124.023 122.820 -0.295 0.000 1.902 57 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 57 A C 1.934 179.397 177.584 -0.200 0.000 1.181 57 A CA 1.317 53.227 52.037 -0.212 0.000 0.623 57 A CB -0.411 18.471 19.000 -0.196 0.000 0.818 57 A HN 0.107 nan 8.150 nan 0.000 0.443 58 L N -0.906 120.174 121.223 -0.238 0.000 2.551 58 L HA 0.041 4.380 4.340 -0.000 0.000 0.228 58 L C 0.716 177.474 176.870 -0.186 0.000 1.153 58 L CA 1.146 55.869 54.840 -0.195 0.000 0.851 58 L CB -0.801 41.136 42.059 -0.203 0.000 0.959 58 L HN 0.442 nan 8.230 nan 0.000 0.451 59 K N -1.419 118.845 120.400 -0.227 0.000 3.117 59 K HA -0.160 4.160 4.320 -0.000 0.000 0.269 59 K C 0.035 176.491 176.600 -0.239 0.000 1.098 59 K CA -0.014 56.149 56.287 -0.207 0.000 0.785 59 K CB -2.148 30.273 32.500 -0.131 0.000 1.242 59 K HN 0.070 nan 8.250 nan 0.000 0.491 60 V N 1.622 121.339 119.914 -0.329 0.000 2.673 60 V HA -0.084 4.036 4.120 -0.000 0.000 0.303 60 V C 1.641 177.541 176.094 -0.323 0.000 1.046 60 V CA 0.354 62.446 62.300 -0.346 0.000 1.126 60 V CB 1.147 32.770 31.823 -0.334 0.000 0.934 60 V HN 0.222 nan 8.190 nan 0.000 0.487 61 K N 2.973 123.078 120.400 -0.492 0.000 2.167 61 K HA 0.215 4.535 4.320 -0.000 0.000 0.203 61 K C 0.728 177.156 176.600 -0.287 0.000 1.052 61 K CA 1.008 57.021 56.287 -0.456 0.000 0.956 61 K CB 0.040 32.022 32.500 -0.863 0.000 0.735 61 K HN 0.865 nan 8.250 nan 0.000 0.451 62 G N 0.880 109.376 108.800 -0.506 0.000 2.579 62 G HA2 0.535 4.495 3.960 -0.000 0.000 0.292 62 G HA3 0.535 4.495 3.960 -0.000 0.000 0.292 62 G C -1.447 173.237 174.900 -0.361 0.000 1.484 62 G CA -0.798 44.051 45.100 -0.418 0.000 0.813 62 G HN 0.108 nan 8.290 nan 0.000 0.515 63 I N -2.212 118.362 120.570 0.007 0.000 3.006 63 I HA 0.656 4.826 4.170 -0.000 0.000 0.306 63 I C -1.205 175.184 176.117 0.454 0.000 1.250 63 I CA -1.316 60.028 61.300 0.073 0.000 0.996 63 I CB 2.465 40.365 38.000 -0.166 0.000 1.261 63 I HN 0.437 nan 8.210 nan 0.000 0.442 64 N N 1.573 120.531 118.700 0.429 0.000 2.456 64 N HA 0.692 5.432 4.740 -0.000 0.000 0.296 64 N C -1.367 174.339 175.510 0.327 0.000 1.102 64 N CA -0.725 52.599 53.050 0.456 0.000 0.924 64 N CB 2.429 41.232 38.487 0.527 0.000 1.186 64 N HN 0.380 nan 8.380 nan 0.000 0.492 65 V N 0.987 121.082 119.914 0.302 0.000 2.487 65 V HA 0.477 4.597 4.120 -0.000 0.000 0.298 65 V C 0.176 176.433 176.094 0.272 0.000 1.028 65 V CA -0.464 62.017 62.300 0.301 0.000 0.860 65 V CB 1.506 33.494 31.823 0.275 0.000 0.991 65 V HN 0.679 nan 8.190 nan 0.000 0.427 66 T N 2.722 117.445 114.554 0.282 0.000 2.773 66 T HA 0.579 4.929 4.350 -0.000 0.000 0.278 66 T C -0.379 174.390 174.700 0.114 0.000 1.011 66 T CA -0.422 61.794 62.100 0.194 0.000 1.014 66 T CB 1.821 70.799 68.868 0.184 0.000 1.293 66 T HN 0.351 nan 8.240 nan 0.000 0.554 67 V N 4.192 124.125 119.914 0.032 0.000 2.720 67 V HA 0.180 4.300 4.120 -0.000 0.000 0.307 67 V C -1.535 174.384 176.094 -0.292 0.000 1.071 67 V CA -0.279 61.968 62.300 -0.087 0.000 1.199 67 V CB 0.524 32.321 31.823 -0.044 0.000 0.900 67 V HN 0.722 nan 8.190 nan 0.000 0.494 68 P HA 0.317 nan 4.420 nan 0.000 0.253 68 P C -0.203 176.845 177.300 -0.420 0.000 1.863 68 P CA -0.108 62.733 63.100 -0.432 0.000 1.145 68 P CB 0.142 31.660 31.700 -0.305 0.000 1.666 69 F N -0.372 119.646 119.950 0.114 0.000 2.682 69 F HA 0.356 4.883 4.527 -0.000 0.000 0.308 69 F C 1.956 177.799 175.800 0.072 0.000 1.093 69 F CA -0.338 57.715 58.000 0.090 0.000 1.244 69 F CB -0.138 38.929 39.000 0.112 0.000 1.052 69 F HN -0.155 nan 8.300 nan 0.000 0.573 70 K N 0.640 121.153 120.400 0.189 0.000 2.160 70 K HA -0.205 4.115 4.320 -0.000 0.000 0.206 70 K C 1.390 178.050 176.600 0.100 0.000 1.047 70 K CA 1.815 58.188 56.287 0.143 0.000 0.930 70 K CB -0.026 32.540 32.500 0.110 0.000 0.720 70 K HN 0.263 nan 8.250 nan 0.000 0.450 71 E N 0.296 120.549 120.200 0.088 0.000 2.162 71 E HA -0.042 4.308 4.350 -0.000 0.000 0.193 71 E C 1.667 178.297 176.600 0.049 0.000 0.953 71 E CA 0.336 56.768 56.400 0.052 0.000 0.849 71 E CB 0.241 29.966 29.700 0.042 0.000 0.810 71 E HN 0.203 nan 8.360 nan 0.000 0.470 72 E N 0.187 120.444 120.200 0.094 0.000 2.204 72 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 72 E C 1.679 178.294 176.600 0.025 0.000 0.990 72 E CA 0.660 57.113 56.400 0.088 0.000 0.821 72 E CB 0.055 29.870 29.700 0.192 0.000 0.750 72 E HN 0.155 nan 8.360 nan 0.000 0.477 73 I N 0.650 121.236 120.570 0.027 0.000 2.617 73 I HA -0.140 4.030 4.170 -0.000 0.000 0.256 73 I C 1.694 177.717 176.117 -0.157 0.000 1.167 73 I CA 0.707 61.950 61.300 -0.094 0.000 1.469 73 I CB -0.034 37.950 38.000 -0.026 0.000 1.098 73 I HN 0.142 nan 8.210 nan 0.000 0.436 74 I N 1.639 122.156 120.570 -0.088 0.000 2.145 74 I HA -0.262 3.908 4.170 -0.000 0.000 0.244 74 I C -0.301 175.742 176.117 -0.123 0.000 1.075 74 I CA 1.621 62.859 61.300 -0.103 0.000 1.332 74 I CB -1.958 35.998 38.000 -0.073 0.000 1.033 74 I HN 0.217 nan 8.210 nan 0.000 0.410 75 P HA -0.128 nan 4.420 nan 0.000 0.220 75 P C 1.612 178.838 177.300 -0.124 0.000 1.148 75 P CA 1.159 64.201 63.100 -0.096 0.000 0.803 75 P CB 0.064 31.721 31.700 -0.072 0.000 0.782 76 L N -2.147 118.945 121.223 -0.220 0.000 2.418 76 L HA 0.030 4.370 4.340 -0.000 0.000 0.218 76 L C 1.097 177.819 176.870 -0.245 0.000 1.125 76 L CA 0.595 55.255 54.840 -0.301 0.000 0.835 76 L CB -0.879 40.793 42.059 -0.645 0.000 0.953 76 L HN -0.078 nan 8.230 nan 0.000 0.454 77 L N -0.214 120.883 121.223 -0.210 0.000 2.452 77 L HA 0.047 4.387 4.340 -0.000 0.000 0.267 77 L C 1.145 177.997 176.870 -0.030 0.000 1.188 77 L CA -0.163 54.635 54.840 -0.070 0.000 0.821 77 L CB 0.395 42.388 42.059 -0.111 0.000 1.102 77 L HN 0.108 nan 8.230 nan 0.000 0.470 78 D N 0.040 120.432 120.400 -0.014 0.000 2.213 78 D HA -0.047 4.593 4.640 -0.000 0.000 0.205 78 D C -0.361 175.899 176.300 -0.066 0.000 0.961 78 D CA 1.402 55.371 54.000 -0.052 0.000 0.853 78 D CB 0.478 41.223 40.800 -0.093 0.000 0.967 78 D HN 0.348 nan 8.370 nan 0.000 0.496 79 Y N 0.285 120.392 120.300 -0.322 0.000 2.534 79 Y HA 0.400 4.950 4.550 -0.000 0.000 0.345 79 Y C -1.682 174.076 175.900 -0.237 0.000 1.031 79 Y CA -1.118 56.803 58.100 -0.299 0.000 1.022 79 Y CB 1.671 39.869 38.460 -0.436 0.000 1.292 79 Y HN -0.387 nan 8.280 nan 0.000 0.459 80 V N 5.764 125.122 119.914 -0.928 0.000 2.524 80 V HA 0.261 4.381 4.120 -0.000 0.000 0.297 80 V C -0.531 174.918 176.094 -1.075 0.000 1.035 80 V CA -1.128 60.682 62.300 -0.816 0.000 0.867 80 V CB 1.460 33.042 31.823 -0.402 0.000 1.004 80 V HN 0.796 nan 8.190 nan 0.000 0.426 81 E N 3.183 122.813 120.200 -0.950 0.000 2.459 81 E HA -0.039 4.311 4.350 -0.000 0.000 0.264 81 E C -0.055 176.365 176.600 -0.299 0.000 1.055 81 E CA -0.146 55.928 56.400 -0.543 0.000 0.957 81 E CB 0.748 30.317 29.700 -0.218 0.000 0.952 81 E HN 0.609 nan 8.360 nan 0.000 0.448 82 D N 1.897 122.218 120.400 -0.132 0.000 2.092 82 D HA -0.209 4.431 4.640 -0.000 0.000 0.193 82 D C 2.029 178.236 176.300 -0.154 0.000 0.994 82 D CA 2.627 56.570 54.000 -0.095 0.000 0.828 82 D CB -0.777 40.017 40.800 -0.009 0.000 0.963 82 D HN 0.793 nan 8.370 nan 0.000 0.450 83 T N -0.580 113.866 114.554 -0.179 0.000 2.759 83 T HA -0.127 4.223 4.350 -0.000 0.000 0.269 83 T C 2.079 176.455 174.700 -0.540 0.000 1.042 83 T CA 1.906 63.739 62.100 -0.446 0.000 1.140 83 T CB -0.392 68.181 68.868 -0.491 0.000 0.864 83 T HN 0.109 nan 8.240 nan 0.000 0.455 84 A N 1.525 124.168 122.820 -0.294 0.000 1.930 84 A HA 0.067 4.387 4.320 -0.000 0.000 0.217 84 A C 2.420 179.877 177.584 -0.212 0.000 1.175 84 A CA 1.667 53.570 52.037 -0.224 0.000 0.627 84 A CB -0.609 18.305 19.000 -0.144 0.000 0.815 84 A HN 0.556 nan 8.150 nan 0.000 0.443 85 K N -0.191 120.084 120.400 -0.208 0.000 2.057 85 K HA -0.105 4.214 4.320 -0.000 0.000 0.206 85 K C 1.991 178.508 176.600 -0.139 0.000 1.050 85 K CA 1.603 57.795 56.287 -0.158 0.000 0.935 85 K CB -0.128 32.286 32.500 -0.143 0.000 0.715 85 K HN 0.612 nan 8.250 nan 0.000 0.439 86 E N 0.205 120.308 120.200 -0.162 0.000 2.110 86 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 86 E C 1.902 178.488 176.600 -0.025 0.000 0.988 86 E CA 1.112 57.459 56.400 -0.087 0.000 0.804 86 E CB -0.028 29.689 29.700 0.027 0.000 0.745 86 E HN 0.300 nan 8.360 nan 0.000 0.458 87 I N -0.300 120.168 120.570 -0.170 0.000 2.315 87 I HA -0.095 4.075 4.170 -0.000 0.000 0.248 87 I C 1.596 177.756 176.117 0.072 0.000 1.117 87 I CA 0.915 62.207 61.300 -0.014 0.000 1.404 87 I CB -0.222 37.638 38.000 -0.233 0.000 1.071 87 I HN 0.277 nan 8.210 nan 0.000 0.419 88 G N 1.278 110.062 108.800 -0.026 0.000 2.149 88 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.235 88 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.235 88 G C 0.050 174.951 174.900 0.002 0.000 1.018 88 G CA 0.012 45.104 45.100 -0.013 0.000 0.728 88 G HN 0.774 nan 8.290 nan 0.000 0.508 89 A N -1.250 121.565 122.820 -0.008 0.000 2.517 89 A HA 0.829 5.149 4.320 -0.000 0.000 0.297 89 A C -0.804 176.796 177.584 0.026 0.000 1.050 89 A CA -0.167 51.883 52.037 0.023 0.000 0.694 89 A CB 2.181 21.210 19.000 0.049 0.000 1.277 89 A HN 1.337 nan 8.150 nan 0.000 0.400 90 V N 3.293 123.236 119.914 0.049 0.000 2.487 90 V HA 0.417 4.537 4.120 -0.000 0.000 0.298 90 V C 0.289 176.461 176.094 0.129 0.000 1.028 90 V CA -0.237 62.106 62.300 0.071 0.000 0.860 90 V CB 1.785 33.629 31.823 0.035 0.000 0.991 90 V HN 1.039 nan 8.190 nan 0.000 0.427 91 N N 1.796 120.594 118.700 0.162 0.000 2.159 91 N HA 0.088 4.828 4.740 -0.000 0.000 0.217 91 N C -0.049 175.601 175.510 0.232 0.000 1.223 91 N CA -0.169 52.998 53.050 0.195 0.000 0.896 91 N CB 1.454 40.051 38.487 0.184 0.000 1.064 91 N HN 0.522 nan 8.380 nan 0.000 0.518 92 T N 0.791 115.487 114.554 0.237 0.000 2.921 92 T HA 0.518 4.868 4.350 -0.000 0.000 0.297 92 T C -1.109 173.798 174.700 0.346 0.000 1.013 92 T CA -0.453 61.821 62.100 0.289 0.000 0.990 92 T CB 2.489 71.441 68.868 0.139 0.000 1.023 92 T HN -0.090 nan 8.240 nan 0.000 0.447 93 V N 2.985 123.130 119.914 0.385 0.000 2.656 93 V HA 0.631 4.751 4.120 -0.000 0.000 0.307 93 V C -0.305 175.917 176.094 0.214 0.000 1.051 93 V CA -0.986 61.438 62.300 0.206 0.000 0.893 93 V CB 2.171 33.968 31.823 -0.044 0.000 0.999 93 V HN 0.759 nan 8.190 nan 0.000 0.426 94 K N 3.113 123.613 120.400 0.168 0.000 2.376 94 K HA 0.637 4.957 4.320 -0.000 0.000 0.257 94 K C -1.781 174.782 176.600 -0.061 0.000 0.939 94 K CA -0.522 55.877 56.287 0.186 0.000 0.809 94 K CB 1.194 33.937 32.500 0.406 0.000 1.121 94 K HN 0.481 nan 8.250 nan 0.000 0.425 95 F N 2.765 122.830 119.950 0.193 0.000 2.385 95 F HA 0.366 4.893 4.527 -0.000 0.000 0.360 95 F C 0.167 176.034 175.800 0.112 0.000 1.122 95 F CA -0.431 57.652 58.000 0.139 0.000 1.090 95 F CB 1.421 40.413 39.000 -0.013 0.000 1.150 95 F HN 0.471 nan 8.300 nan 0.000 0.472 96 E N 1.952 122.349 120.200 0.328 0.000 2.308 96 E HA 0.202 4.552 4.350 -0.000 0.000 0.275 96 E C -0.394 176.343 176.600 0.229 0.000 0.890 96 E CA -0.660 55.862 56.400 0.204 0.000 0.754 96 E CB 1.401 31.150 29.700 0.082 0.000 1.207 96 E HN 0.720 nan 8.360 nan 0.000 0.426 97 N N 2.770 121.555 118.700 0.143 0.000 2.727 97 N HA -0.308 4.432 4.740 -0.000 0.000 0.249 97 N C 0.679 176.265 175.510 0.126 0.000 1.048 97 N CA 0.700 53.822 53.050 0.120 0.000 0.714 97 N CB -0.746 37.819 38.487 0.130 0.000 0.959 97 N HN 0.925 nan 8.380 nan 0.000 0.544 98 G N -0.839 108.032 108.800 0.118 0.000 2.302 98 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.263 98 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.263 98 G C 0.097 175.084 174.900 0.145 0.000 0.995 98 G CA 1.150 46.306 45.100 0.093 0.000 0.622 98 G HN 0.539 nan 8.290 nan 0.000 0.538 99 K N 0.667 121.194 120.400 0.212 0.000 2.098 99 K HA 0.699 5.019 4.320 -0.000 0.000 0.261 99 K C 0.116 176.911 176.600 0.325 0.000 0.987 99 K CA 0.053 56.464 56.287 0.207 0.000 0.916 99 K CB 1.689 34.269 32.500 0.134 0.000 1.039 99 K HN 0.476 nan 8.250 nan 0.000 0.455 100 A N 2.614 125.574 122.820 0.234 0.000 2.271 100 A HA 0.474 4.794 4.320 -0.000 0.000 0.317 100 A C -1.490 176.130 177.584 0.060 0.000 1.245 100 A CA -0.557 51.628 52.037 0.246 0.000 0.857 100 A CB 0.181 19.485 19.000 0.506 0.000 1.175 100 A HN 0.583 nan 8.150 nan 0.000 0.512 101 Y N 1.129 121.453 120.300 0.040 0.000 2.335 101 Y HA 0.551 5.101 4.550 -0.000 0.000 0.338 101 Y C 0.955 176.786 175.900 -0.115 0.000 0.977 101 Y CA -0.435 57.674 58.100 0.015 0.000 1.114 101 Y CB 2.165 40.729 38.460 0.172 0.000 1.182 101 Y HN 0.775 nan 8.280 nan 0.000 0.463 102 G N 2.544 111.219 108.800 -0.209 0.000 2.371 102 G HA2 0.561 4.521 3.960 -0.000 0.000 0.326 102 G HA3 0.561 4.521 3.960 -0.000 0.000 0.326 102 G C -1.708 172.930 174.900 -0.436 0.000 1.127 102 G CA -0.313 44.677 45.100 -0.183 0.000 0.885 102 G HN 0.493 nan 8.290 nan 0.000 0.477 103 Y N -0.012 120.308 120.300 0.034 0.000 2.669 103 Y HA 0.534 5.084 4.550 -0.000 0.000 0.335 103 Y C -0.024 175.914 175.900 0.064 0.000 1.116 103 Y CA -1.334 56.788 58.100 0.038 0.000 1.081 103 Y CB 2.396 40.888 38.460 0.054 0.000 1.297 103 Y HN 0.476 nan 8.280 nan 0.000 0.484 104 N N 0.061 118.941 118.700 0.299 0.000 2.461 104 N HA 0.196 4.936 4.740 -0.000 0.000 0.284 104 N C -0.552 175.171 175.510 0.355 0.000 1.049 104 N CA -0.133 53.083 53.050 0.277 0.000 0.889 104 N CB 1.742 40.357 38.487 0.213 0.000 1.365 104 N HN 0.861 nan 8.380 nan 0.000 0.499 105 T N -0.856 113.815 114.554 0.194 0.000 3.085 105 T HA 0.184 4.534 4.350 -0.000 0.000 0.264 105 T C 0.647 175.366 174.700 0.030 0.000 1.019 105 T CA -0.079 62.041 62.100 0.033 0.000 0.910 105 T CB 0.378 69.239 68.868 -0.012 0.000 1.059 105 T HN 0.201 nan 8.240 nan 0.000 0.542 106 D N 1.607 122.103 120.400 0.160 0.000 2.117 106 D HA -0.051 4.589 4.640 -0.000 0.000 0.198 106 D C 1.936 178.362 176.300 0.211 0.000 0.982 106 D CA 1.235 55.340 54.000 0.176 0.000 0.828 106 D CB -0.178 40.733 40.800 0.185 0.000 0.967 106 D HN 0.669 nan 8.370 nan 0.000 0.464 107 W N 1.885 123.258 121.300 0.121 0.000 2.381 107 W HA -0.072 4.588 4.660 -0.000 0.000 0.301 107 W C 1.785 178.424 176.519 0.199 0.000 1.205 107 W CA 0.473 57.925 57.345 0.178 0.000 1.285 107 W CB -1.180 28.401 29.460 0.203 0.000 1.133 107 W HN -0.073 nan 8.180 nan 0.000 0.521 108 I N 1.775 121.693 120.570 -1.087 0.000 2.252 108 I HA -0.103 4.067 4.170 -0.000 0.000 0.245 108 I C 2.922 178.779 176.117 -0.434 0.000 1.102 108 I CA 1.722 62.375 61.300 -1.079 0.000 1.385 108 I CB -1.547 35.850 38.000 -1.006 0.000 1.064 108 I HN 0.038 nan 8.210 nan 0.000 0.414 109 G N 1.172 109.861 108.800 -0.185 0.000 2.440 109 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.218 109 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.218 109 G C 1.618 176.547 174.900 0.048 0.000 1.154 109 G CA 0.603 45.715 45.100 0.019 0.000 0.767 109 G HN 0.339 nan 8.290 nan 0.000 0.552 110 F N 0.743 120.673 119.950 -0.035 0.000 2.102 110 F HA 0.015 4.542 4.527 -0.000 0.000 0.298 110 F C 2.335 178.101 175.800 -0.058 0.000 1.105 110 F CA 0.961 58.963 58.000 0.004 0.000 1.239 110 F CB -0.373 38.663 39.000 0.060 0.000 0.991 110 F HN 0.064 nan 8.300 nan 0.000 0.474 111 L N 0.936 122.071 121.223 -0.147 0.000 2.012 111 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 111 L C 2.436 179.058 176.870 -0.412 0.000 1.073 111 L CA 1.831 56.504 54.840 -0.280 0.000 0.748 111 L CB -0.986 40.980 42.059 -0.155 0.000 0.891 111 L HN 0.084 nan 8.230 nan 0.000 0.431 112 K N -0.955 119.136 120.400 -0.515 0.000 2.097 112 K HA -0.149 4.171 4.320 -0.000 0.000 0.206 112 K C 2.185 178.423 176.600 -0.604 0.000 1.049 112 K CA 1.618 57.434 56.287 -0.786 0.000 0.933 112 K CB -0.201 31.398 32.500 -1.501 0.000 0.717 112 K HN 0.518 nan 8.250 nan 0.000 0.442 113 S N 1.222 116.714 115.700 -0.347 0.000 2.406 113 S HA -0.075 4.395 4.470 -0.000 0.000 0.228 113 S C 1.956 176.420 174.600 -0.228 0.000 1.020 113 S CA 0.501 58.634 58.200 -0.112 0.000 0.965 113 S CB -0.296 62.919 63.200 0.025 0.000 0.798 113 S HN 0.227 nan 8.310 nan 0.000 0.488 114 L N 0.968 121.957 121.223 -0.390 0.000 2.156 114 L HA 0.109 4.449 4.340 -0.000 0.000 0.208 114 L C 2.283 179.007 176.870 -0.245 0.000 1.095 114 L CA 1.345 55.964 54.840 -0.369 0.000 0.770 114 L CB -0.438 41.285 42.059 -0.560 0.000 0.914 114 L HN 0.350 nan 8.230 nan 0.000 0.439 115 K N -0.252 119.994 120.400 -0.256 0.000 2.442 115 K HA -0.110 4.210 4.320 -0.000 0.000 0.198 115 K C 1.900 178.407 176.600 -0.155 0.000 1.044 115 K CA 1.236 57.404 56.287 -0.198 0.000 0.948 115 K CB 0.067 32.427 32.500 -0.234 0.000 0.762 115 K HN 0.424 nan 8.250 nan 0.000 0.472 116 S N -0.332 115.278 115.700 -0.149 0.000 2.562 116 S HA 0.036 4.506 4.470 -0.000 0.000 0.221 116 S C 1.513 176.061 174.600 -0.086 0.000 0.975 116 S CA 0.359 58.494 58.200 -0.109 0.000 0.918 116 S CB 0.069 63.209 63.200 -0.099 0.000 0.772 116 S HN 0.216 nan 8.310 nan 0.000 0.531 117 L N -0.502 120.667 121.223 -0.091 0.000 2.854 117 L HA 0.496 4.836 4.340 -0.000 0.000 0.249 117 L C -0.492 176.342 176.870 -0.059 0.000 1.091 117 L CA 0.013 54.814 54.840 -0.066 0.000 0.935 117 L CB 0.546 42.569 42.059 -0.060 0.000 1.367 117 L HN 0.239 nan 8.230 nan 0.000 0.524 118 I N 1.607 122.132 120.570 -0.076 0.000 2.468 118 I HA 0.244 4.414 4.170 -0.000 0.000 0.284 118 I C -1.524 174.551 176.117 -0.071 0.000 1.038 118 I CA -2.078 59.185 61.300 -0.061 0.000 1.083 118 I CB 1.778 39.748 38.000 -0.051 0.000 1.223 118 I HN -0.199 nan 8.210 nan 0.000 0.443 119 P HA -0.121 nan 4.420 nan 0.000 0.214 119 P C -0.109 177.158 177.300 -0.055 0.000 1.163 119 P CA 1.545 64.610 63.100 -0.058 0.000 0.883 119 P CB 0.542 32.216 31.700 -0.043 0.000 0.788 120 E N -0.699 119.478 120.200 -0.039 0.000 2.256 120 E HA 0.308 4.658 4.350 -0.000 0.000 0.268 120 E C -0.366 176.223 176.600 -0.019 0.000 0.877 120 E CA -0.787 55.595 56.400 -0.029 0.000 0.757 120 E CB 2.711 32.399 29.700 -0.021 0.000 1.183 120 E HN -0.190 nan 8.360 nan 0.000 0.418 121 V N 2.394 122.301 119.914 -0.013 0.000 3.621 121 V HA 0.040 4.160 4.120 -0.000 0.000 0.285 121 V C 0.750 176.850 176.094 0.009 0.000 1.346 121 V CA 0.211 62.513 62.300 0.004 0.000 1.104 121 V CB -0.327 31.505 31.823 0.015 0.000 0.913 121 V HN 0.649 nan 8.190 nan 0.000 0.432 122 K N 1.287 121.689 120.400 0.002 0.000 2.511 122 K HA -0.084 4.235 4.320 -0.000 0.000 0.280 122 K C 0.830 177.432 176.600 0.004 0.000 1.008 122 K CA 1.137 57.424 56.287 0.000 0.000 1.050 122 K CB -0.008 32.490 32.500 -0.004 0.000 0.889 122 K HN 0.581 nan 8.250 nan 0.000 0.484 123 E N 0.270 120.471 120.200 0.002 0.000 3.870 123 E HA -0.239 4.111 4.350 -0.000 0.000 0.329 123 E C -0.565 176.047 176.600 0.020 0.000 0.702 123 E CA 1.169 57.573 56.400 0.006 0.000 1.174 123 E CB -0.555 29.148 29.700 0.006 0.000 1.619 123 E HN 0.577 nan 8.360 nan 0.000 0.441 124 K N 1.198 121.614 120.400 0.026 0.000 2.237 124 K HA 0.370 4.690 4.320 -0.000 0.000 0.270 124 K C 0.121 176.759 176.600 0.064 0.000 1.015 124 K CA -0.139 56.175 56.287 0.046 0.000 0.949 124 K CB 1.324 33.851 32.500 0.045 0.000 0.976 124 K HN -0.123 nan 8.250 nan 0.000 0.472 125 S N 1.518 117.279 115.700 0.102 0.000 2.525 125 S HA 0.464 4.934 4.470 -0.000 0.000 0.278 125 S C -0.060 174.642 174.600 0.170 0.000 1.234 125 S CA -0.624 57.672 58.200 0.161 0.000 1.058 125 S CB 0.252 63.609 63.200 0.262 0.000 0.983 125 S HN 0.292 nan 8.310 nan 0.000 0.495 126 I N 2.984 123.663 120.570 0.182 0.000 2.545 126 I HA 0.429 4.599 4.170 -0.000 0.000 0.292 126 I C -0.882 175.352 176.117 0.195 0.000 1.040 126 I CA -0.535 60.858 61.300 0.155 0.000 1.068 126 I CB 1.802 39.873 38.000 0.118 0.000 1.251 126 I HN 0.408 nan 8.210 nan 0.000 0.424 127 L N 7.492 128.791 121.223 0.127 0.000 2.265 127 L HA 0.649 4.989 4.340 -0.000 0.000 0.289 127 L C -0.925 175.994 176.870 0.081 0.000 1.033 127 L CA -0.264 54.640 54.840 0.106 0.000 0.814 127 L CB 1.234 43.273 42.059 -0.034 0.000 1.203 127 L HN 0.363 nan 8.230 nan 0.000 0.423 128 V N 6.730 126.708 119.914 0.106 0.000 2.394 128 V HA 0.375 4.495 4.120 -0.000 0.000 0.282 128 V C 0.129 176.307 176.094 0.140 0.000 1.031 128 V CA -0.554 61.796 62.300 0.084 0.000 0.881 128 V CB 1.456 33.297 31.823 0.031 0.000 0.982 128 V HN 0.588 nan 8.190 nan 0.000 0.451 129 L N 5.082 126.400 121.223 0.158 0.000 2.264 129 L HA 0.794 5.134 4.340 -0.000 0.000 0.289 129 L C 0.693 177.701 176.870 0.231 0.000 1.044 129 L CA -0.061 54.950 54.840 0.284 0.000 0.807 129 L CB 1.057 43.282 42.059 0.276 0.000 1.192 129 L HN 0.927 nan 8.230 nan 0.000 0.425 130 G N 2.639 111.573 108.800 0.223 0.000 2.907 130 G HA2 0.104 4.064 3.960 -0.000 0.000 0.686 130 G HA3 0.104 4.064 3.960 -0.000 0.000 0.686 130 G C -0.288 174.624 174.900 0.019 0.000 1.115 130 G CA -0.289 44.861 45.100 0.083 0.000 0.760 130 G HN 0.902 nan 8.290 nan 0.000 0.620 131 A N 1.394 124.196 122.820 -0.030 0.000 2.631 131 A HA 0.794 5.114 4.320 -0.000 0.000 0.294 131 A C 1.325 178.904 177.584 -0.010 0.000 1.156 131 A CA 1.183 53.206 52.037 -0.023 0.000 0.963 131 A CB -0.065 18.907 19.000 -0.046 0.000 1.202 131 A HN 2.179 nan 8.150 nan 0.000 0.523 132 G N -1.207 107.591 108.800 -0.004 0.000 2.510 132 G HA2 0.414 4.374 3.960 -0.000 0.000 0.280 132 G HA3 0.414 4.374 3.960 -0.000 0.000 0.280 132 G C 1.149 176.059 174.900 0.017 0.000 1.386 132 G CA 0.117 45.221 45.100 0.006 0.000 1.047 132 G HN 0.500 nan 8.290 nan 0.000 0.527 133 G N -0.315 108.498 108.800 0.023 0.000 2.469 133 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.220 133 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.220 133 G C 1.868 176.784 174.900 0.027 0.000 1.136 133 G CA 1.763 46.881 45.100 0.031 0.000 0.759 133 G HN 0.954 nan 8.290 nan 0.000 0.562 134 A N 0.921 123.755 122.820 0.023 0.000 2.121 134 A HA 0.099 4.419 4.320 -0.000 0.000 0.218 134 A C 2.628 180.199 177.584 -0.022 0.000 1.154 134 A CA 2.101 54.149 52.037 0.019 0.000 0.679 134 A CB -0.401 18.620 19.000 0.034 0.000 0.795 134 A HN 0.686 nan 8.150 nan 0.000 0.458 135 S N -0.528 115.152 115.700 -0.033 0.000 2.446 135 S HA -0.051 4.419 4.470 -0.000 0.000 0.225 135 S C 1.885 176.403 174.600 -0.137 0.000 1.016 135 S CA 0.535 58.683 58.200 -0.087 0.000 0.943 135 S CB -0.344 62.822 63.200 -0.057 0.000 0.786 135 S HN 0.589 nan 8.310 nan 0.000 0.508 136 R N 1.633 122.088 120.500 -0.075 0.000 2.115 136 R HA -0.117 4.223 4.340 -0.000 0.000 0.239 136 R C 2.727 178.947 176.300 -0.132 0.000 1.133 136 R CA 1.813 57.862 56.100 -0.086 0.000 0.935 136 R CB -0.961 29.374 30.300 0.058 0.000 0.853 136 R HN 0.581 nan 8.270 nan 0.000 0.433 137 A N 0.378 123.175 122.820 -0.038 0.000 1.933 137 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 137 A C 2.381 179.964 177.584 -0.002 0.000 1.175 137 A CA 1.424 53.493 52.037 0.053 0.000 0.628 137 A CB -0.444 18.636 19.000 0.133 0.000 0.814 137 A HN 0.148 nan 8.150 nan 0.000 0.444 138 V N 0.329 120.099 119.914 -0.240 0.000 2.295 138 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 138 V C 2.426 178.312 176.094 -0.347 0.000 1.049 138 V CA 2.050 63.999 62.300 -0.584 0.000 1.024 138 V CB -0.740 30.607 31.823 -0.793 0.000 0.648 138 V HN 0.577 nan 8.190 nan 0.000 0.447 139 I N -0.859 119.512 120.570 -0.332 0.000 2.163 139 I HA -0.314 3.856 4.170 -0.000 0.000 0.243 139 I C 2.472 178.357 176.117 -0.386 0.000 1.085 139 I CA 2.269 63.339 61.300 -0.382 0.000 1.347 139 I CB -0.504 37.143 38.000 -0.588 0.000 1.044 139 I HN 0.388 nan 8.210 nan 0.000 0.408 140 Y N 1.762 121.752 120.300 -0.517 0.000 2.181 140 Y HA -0.268 4.282 4.550 -0.000 0.000 0.288 140 Y C 2.521 178.359 175.900 -0.104 0.000 1.146 140 Y CA 1.436 59.346 58.100 -0.315 0.000 1.164 140 Y CB -0.350 37.977 38.460 -0.222 0.000 0.982 140 Y HN 0.108 nan 8.280 nan 0.000 0.515 141 A N 0.517 123.443 122.820 0.176 0.000 1.883 141 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 141 A C 2.290 179.956 177.584 0.136 0.000 1.186 141 A CA 1.984 54.226 52.037 0.341 0.000 0.624 141 A CB -1.201 18.163 19.000 0.606 0.000 0.822 141 A HN 0.563 nan 8.150 nan 0.000 0.444 142 L N -0.638 120.637 121.223 0.087 0.000 2.017 142 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 142 L C 2.557 179.402 176.870 -0.042 0.000 1.073 142 L CA 1.143 56.018 54.840 0.059 0.000 0.745 142 L CB -0.577 41.513 42.059 0.052 0.000 0.894 142 L HN 0.251 nan 8.230 nan 0.000 0.432 143 V N 0.038 119.875 119.914 -0.128 0.000 2.295 143 V HA -0.323 3.797 4.120 -0.000 0.000 0.246 143 V C 2.543 178.530 176.094 -0.179 0.000 1.049 143 V CA 1.988 64.201 62.300 -0.145 0.000 1.024 143 V CB -0.533 31.200 31.823 -0.149 0.000 0.648 143 V HN 0.433 nan 8.190 nan 0.000 0.447 144 K N -0.059 120.153 120.400 -0.313 0.000 2.152 144 K HA -0.193 4.127 4.320 -0.000 0.000 0.206 144 K C 1.742 178.277 176.600 -0.107 0.000 1.048 144 K CA 1.404 57.513 56.287 -0.297 0.000 0.933 144 K CB -0.019 32.187 32.500 -0.490 0.000 0.721 144 K HN 0.377 nan 8.250 nan 0.000 0.447 145 E N -0.493 119.680 120.200 -0.044 0.000 2.476 145 E HA 0.036 4.386 4.350 -0.000 0.000 0.191 145 E C 0.609 177.202 176.600 -0.013 0.000 1.064 145 E CA 0.681 57.082 56.400 0.002 0.000 0.866 145 E CB 0.537 30.260 29.700 0.039 0.000 0.952 145 E HN 0.553 nan 8.360 nan 0.000 0.492 146 G N 1.220 109.999 108.800 -0.035 0.000 2.176 146 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.252 146 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.252 146 G C 0.393 175.279 174.900 -0.023 0.000 1.024 146 G CA 0.310 45.391 45.100 -0.031 0.000 0.755 146 G HN 0.493 nan 8.290 nan 0.000 0.507 147 A N -0.700 122.108 122.820 -0.020 0.000 2.279 147 A HA 0.828 5.148 4.320 -0.000 0.000 0.303 147 A C 0.408 177.970 177.584 -0.037 0.000 1.108 147 A CA -0.002 52.029 52.037 -0.009 0.000 0.830 147 A CB 0.900 19.912 19.000 0.019 0.000 1.106 147 A HN 0.840 nan 8.150 nan 0.000 0.493 148 K N 1.324 121.701 120.400 -0.038 0.000 2.267 148 K HA 0.469 4.789 4.320 -0.000 0.000 0.282 148 K C -1.223 175.295 176.600 -0.137 0.000 1.078 148 K CA 0.004 56.223 56.287 -0.113 0.000 0.903 148 K CB 0.353 32.788 32.500 -0.108 0.000 1.111 148 K HN 0.321 nan 8.250 nan 0.000 0.475 149 V N 5.906 125.707 119.914 -0.189 0.000 2.394 149 V HA 0.457 4.577 4.120 -0.000 0.000 0.282 149 V C -0.536 175.421 176.094 -0.229 0.000 1.031 149 V CA -0.634 61.587 62.300 -0.131 0.000 0.881 149 V CB 0.414 32.188 31.823 -0.082 0.000 0.982 149 V HN 0.565 nan 8.190 nan 0.000 0.451 150 F N 4.918 124.877 119.950 0.015 0.000 2.458 150 F HA 0.674 5.201 4.527 -0.000 0.000 0.336 150 F C -0.209 175.614 175.800 0.038 0.000 1.114 150 F CA -0.654 57.361 58.000 0.025 0.000 0.987 150 F CB 1.803 40.813 39.000 0.017 0.000 1.130 150 F HN 0.322 nan 8.300 nan 0.000 0.458 151 L N 4.525 125.890 121.223 0.238 0.000 2.346 151 L HA 0.613 4.953 4.340 -0.000 0.000 0.276 151 L C -1.752 175.250 176.870 0.220 0.000 1.006 151 L CA -0.699 54.246 54.840 0.175 0.000 0.817 151 L CB 1.432 43.544 42.059 0.089 0.000 1.272 151 L HN 0.684 nan 8.230 nan 0.000 0.421 152 W N 5.685 127.002 121.300 0.028 0.000 2.915 152 W HA 0.647 5.307 4.660 -0.000 0.000 0.337 152 W C -1.292 175.237 176.519 0.016 0.000 1.102 152 W CA -0.394 56.958 57.345 0.011 0.000 1.224 152 W CB 1.626 31.071 29.460 -0.025 0.000 1.416 152 W HN 0.678 nan 8.180 nan 0.000 0.503 153 N N 2.133 120.079 118.700 -1.257 0.000 2.484 153 N HA 0.345 5.085 4.740 -0.000 0.000 0.269 153 N C 0.710 175.269 175.510 -1.586 0.000 1.237 153 N CA -0.623 51.726 53.050 -1.168 0.000 0.838 153 N CB 1.707 39.904 38.487 -0.484 0.000 1.593 153 N HN 0.495 nan 8.380 nan 0.000 0.485 154 R N -0.669 119.180 120.500 -1.086 0.000 2.113 154 R HA -0.098 4.242 4.340 -0.000 0.000 0.244 154 R C 0.212 176.309 176.300 -0.339 0.000 1.142 154 R CA 1.914 57.694 56.100 -0.534 0.000 0.953 154 R CB -0.536 29.663 30.300 -0.169 0.000 0.860 154 R HN 0.721 nan 8.270 nan 0.000 0.438 155 T N -1.726 112.653 114.554 -0.291 0.000 2.756 155 T HA 0.232 4.582 4.350 -0.000 0.000 0.290 155 T C 0.550 175.130 174.700 -0.200 0.000 0.985 155 T CA -0.829 61.164 62.100 -0.179 0.000 0.955 155 T CB 2.139 70.942 68.868 -0.109 0.000 0.930 155 T HN 0.055 nan 8.240 nan 0.000 0.451 156 K N 2.095 122.396 120.400 -0.165 0.000 2.218 156 K HA -0.229 4.091 4.320 -0.000 0.000 0.205 156 K C 1.443 177.989 176.600 -0.091 0.000 1.046 156 K CA 1.900 58.107 56.287 -0.134 0.000 0.933 156 K CB -0.013 32.443 32.500 -0.072 0.000 0.728 156 K HN 0.743 nan 8.250 nan 0.000 0.454 157 E N 0.693 120.849 120.200 -0.073 0.000 2.070 157 E HA -0.222 4.128 4.350 -0.000 0.000 0.197 157 E C 1.885 178.457 176.600 -0.047 0.000 1.004 157 E CA 1.648 58.019 56.400 -0.049 0.000 0.805 157 E CB -0.078 29.598 29.700 -0.040 0.000 0.744 157 E HN 0.234 nan 8.360 nan 0.000 0.451 158 K N 0.160 120.523 120.400 -0.062 0.000 2.097 158 K HA -0.087 4.233 4.320 -0.000 0.000 0.206 158 K C 2.013 178.590 176.600 -0.037 0.000 1.049 158 K CA 1.197 57.456 56.287 -0.047 0.000 0.933 158 K CB -0.160 32.304 32.500 -0.060 0.000 0.717 158 K HN 0.173 nan 8.250 nan 0.000 0.442 159 A N 1.036 123.818 122.820 -0.064 0.000 1.873 159 A HA -0.131 4.189 4.320 -0.000 0.000 0.215 159 A C 1.967 179.549 177.584 -0.004 0.000 1.186 159 A CA 1.247 53.261 52.037 -0.039 0.000 0.616 159 A CB -0.503 18.453 19.000 -0.074 0.000 0.823 159 A HN 0.239 nan 8.150 nan 0.000 0.442 160 I N 0.115 120.676 120.570 -0.015 0.000 2.208 160 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 160 I C 2.359 178.477 176.117 0.002 0.000 1.097 160 I CA 1.859 63.158 61.300 -0.003 0.000 1.363 160 I CB -1.142 36.852 38.000 -0.010 0.000 1.051 160 I HN 0.429 nan 8.210 nan 0.000 0.413 161 K N 0.887 121.286 120.400 -0.002 0.000 2.009 161 K HA -0.157 4.163 4.320 -0.000 0.000 0.210 161 K C 2.249 178.857 176.600 0.013 0.000 1.049 161 K CA 1.268 57.554 56.287 -0.002 0.000 0.929 161 K CB -0.112 32.385 32.500 -0.004 0.000 0.714 161 K HN 0.229 nan 8.250 nan 0.000 0.440 162 L N 0.320 121.573 121.223 0.050 0.000 2.131 162 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 162 L C 2.379 179.333 176.870 0.139 0.000 1.092 162 L CA 0.975 55.894 54.840 0.132 0.000 0.759 162 L CB -0.465 41.704 42.059 0.183 0.000 0.903 162 L HN 0.278 nan 8.230 nan 0.000 0.435 163 A N -0.714 122.154 122.820 0.080 0.000 2.178 163 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 163 A C 2.129 179.726 177.584 0.021 0.000 1.157 163 A CA 1.158 53.233 52.037 0.063 0.000 0.689 163 A CB -0.284 18.738 19.000 0.037 0.000 0.787 163 A HN 0.519 nan 8.150 nan 0.000 0.465 164 Q N -1.193 118.600 119.800 -0.012 0.000 2.302 164 Q HA 0.010 4.350 4.340 -0.000 0.000 0.202 164 Q C 2.001 177.930 176.000 -0.119 0.000 0.936 164 Q CA 1.241 57.013 55.803 -0.052 0.000 0.886 164 Q CB 0.036 28.743 28.738 -0.052 0.000 0.986 164 Q HN 0.689 nan 8.270 nan 0.000 0.487 165 K N -0.509 119.770 120.400 -0.201 0.000 2.323 165 K HA 0.084 4.403 4.320 -0.000 0.000 0.197 165 K C -0.579 175.601 176.600 -0.700 0.000 1.043 165 K CA 0.302 56.290 56.287 -0.498 0.000 0.997 165 K CB 0.569 32.643 32.500 -0.710 0.000 0.807 165 K HN -0.099 nan 8.250 nan 0.000 0.497 166 F N 1.018 120.959 119.950 -0.016 0.000 2.576 166 F HA 0.348 4.875 4.527 -0.000 0.000 0.313 166 F C -2.366 173.410 175.800 -0.040 0.000 1.078 166 F CA -2.908 55.078 58.000 -0.024 0.000 0.921 166 F CB 1.640 40.630 39.000 -0.016 0.000 1.232 166 F HN -0.138 nan 8.300 nan 0.000 0.459 167 P HA 0.310 nan 4.420 nan 0.000 0.273 167 P C -1.388 175.917 177.300 0.008 0.000 1.319 167 P CA 0.094 63.218 63.100 0.040 0.000 0.885 167 P CB 0.350 32.054 31.700 0.008 0.000 1.015 168 L N -0.183 121.037 121.223 -0.005 0.000 2.568 168 L HA 0.704 5.044 4.340 -0.000 0.000 0.257 168 L C -0.839 175.990 176.870 -0.067 0.000 1.024 168 L CA -1.192 53.613 54.840 -0.059 0.000 0.854 168 L CB 1.822 43.875 42.059 -0.010 0.000 1.460 168 L HN 0.057 nan 8.230 nan 0.000 0.409 169 E N 0.465 120.591 120.200 -0.124 0.000 2.145 169 E HA 0.631 4.981 4.350 -0.000 0.000 0.270 169 E C -1.355 175.317 176.600 0.121 0.000 0.906 169 E CA -0.880 55.503 56.400 -0.028 0.000 0.761 169 E CB 1.976 31.610 29.700 -0.110 0.000 1.116 169 E HN 0.603 nan 8.360 nan 0.000 0.408 170 V N 4.480 124.461 119.914 0.111 0.000 2.686 170 V HA 0.178 4.298 4.120 -0.000 0.000 0.295 170 V C 0.051 176.250 176.094 0.175 0.000 1.055 170 V CA -0.249 62.127 62.300 0.126 0.000 1.050 170 V CB 1.393 33.255 31.823 0.065 0.000 0.984 170 V HN 0.481 nan 8.190 nan 0.000 0.482 171 V N 4.368 124.404 119.914 0.203 0.000 2.864 171 V HA 0.389 4.509 4.120 -0.000 0.000 0.314 171 V C 0.774 177.012 176.094 0.239 0.000 1.073 171 V CA -0.744 61.676 62.300 0.200 0.000 0.956 171 V CB 2.096 34.024 31.823 0.175 0.000 1.023 171 V HN 0.865 nan 8.190 nan 0.000 0.435 172 N N 1.468 120.282 118.700 0.190 0.000 2.216 172 N HA -0.027 4.713 4.740 -0.000 0.000 0.183 172 N C 0.590 176.335 175.510 0.391 0.000 1.017 172 N CA 1.121 54.300 53.050 0.214 0.000 0.861 172 N CB 0.204 38.764 38.487 0.121 0.000 0.986 172 N HN 0.817 nan 8.380 nan 0.000 0.428 173 S N -1.337 114.505 115.700 0.236 0.000 2.556 173 S HA 0.473 4.943 4.470 -0.000 0.000 0.271 173 S C -2.565 171.828 174.600 -0.344 0.000 1.135 173 S CA -1.201 56.977 58.200 -0.037 0.000 0.858 173 S CB 2.678 65.847 63.200 -0.050 0.000 1.114 173 S HN -0.295 nan 8.310 nan 0.000 0.468 174 P HA -0.043 nan 4.420 nan 0.000 0.215 174 P C 0.873 177.834 177.300 -0.566 0.000 1.153 174 P CA 1.316 63.935 63.100 -0.802 0.000 0.853 174 P CB -0.000 30.910 31.700 -1.317 0.000 0.788 175 E N -0.372 119.588 120.200 -0.400 0.000 2.209 175 E HA -0.215 4.135 4.350 -0.000 0.000 0.196 175 E C 1.897 178.397 176.600 -0.167 0.000 0.993 175 E CA 0.928 57.207 56.400 -0.201 0.000 0.819 175 E CB -0.722 28.925 29.700 -0.088 0.000 0.745 175 E HN 0.423 nan 8.360 nan 0.000 0.477 176 E N -0.015 120.079 120.200 -0.176 0.000 2.160 176 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 176 E C 1.256 177.739 176.600 -0.195 0.000 0.991 176 E CA 1.573 57.888 56.400 -0.141 0.000 0.810 176 E CB 0.279 29.918 29.700 -0.102 0.000 0.742 176 E HN 0.298 nan 8.360 nan 0.000 0.466 177 V N -2.188 117.560 119.914 -0.277 0.000 3.330 177 V HA 0.157 4.277 4.120 -0.000 0.000 0.309 177 V C 1.522 177.460 176.094 -0.260 0.000 1.481 177 V CA -0.170 61.910 62.300 -0.366 0.000 1.068 177 V CB 0.192 31.579 31.823 -0.725 0.000 0.935 177 V HN 0.094 nan 8.190 nan 0.000 0.453 178 I N 1.851 122.298 120.570 -0.205 0.000 2.194 178 I HA -0.233 3.937 4.170 -0.000 0.000 0.246 178 I C 2.021 178.186 176.117 0.079 0.000 1.093 178 I CA 2.309 63.542 61.300 -0.112 0.000 1.355 178 I CB -0.306 37.650 38.000 -0.075 0.000 1.046 178 I HN 0.454 nan 8.210 nan 0.000 0.413 179 D N -0.242 120.178 120.400 0.033 0.000 2.269 179 D HA -0.189 4.451 4.640 -0.000 0.000 0.208 179 D C 1.961 178.273 176.300 0.022 0.000 0.963 179 D CA 0.687 54.713 54.000 0.042 0.000 0.864 179 D CB 0.201 41.001 40.800 -0.001 0.000 0.936 179 D HN 0.312 nan 8.370 nan 0.000 0.505 180 K N -0.181 120.208 120.400 -0.019 0.000 2.379 180 K HA 0.095 4.415 4.320 -0.000 0.000 0.194 180 K C 0.149 176.771 176.600 0.037 0.000 1.031 180 K CA 0.027 56.300 56.287 -0.023 0.000 1.037 180 K CB 0.607 33.037 32.500 -0.117 0.000 0.824 180 K HN -0.171 nan 8.250 nan 0.000 0.516 181 V N 1.322 121.280 119.914 0.073 0.000 2.612 181 V HA 0.134 4.254 4.120 -0.000 0.000 0.301 181 V C 0.085 176.318 176.094 0.233 0.000 1.046 181 V CA -0.422 61.956 62.300 0.130 0.000 0.946 181 V CB 1.856 33.709 31.823 0.050 0.000 1.003 181 V HN 0.251 nan 8.190 nan 0.000 0.459 182 Q N 2.617 122.529 119.800 0.187 0.000 2.339 182 Q HA 0.268 4.608 4.340 -0.000 0.000 0.205 182 Q C -0.301 175.828 176.000 0.215 0.000 0.925 182 Q CA 0.594 56.520 55.803 0.206 0.000 0.898 182 Q CB 0.586 29.390 28.738 0.110 0.000 1.013 182 Q HN 0.577 nan 8.270 nan 0.000 0.504 183 V N 0.887 120.879 119.914 0.131 0.000 2.735 183 V HA 0.483 4.603 4.120 -0.000 0.000 0.310 183 V C -0.688 175.423 176.094 0.027 0.000 1.061 183 V CA -0.813 61.535 62.300 0.081 0.000 0.913 183 V CB 2.223 34.099 31.823 0.089 0.000 1.005 183 V HN 0.066 nan 8.190 nan 0.000 0.428 184 I N 3.824 124.389 120.570 -0.008 0.000 2.436 184 I HA 0.610 4.780 4.170 -0.000 0.000 0.289 184 I C -0.991 175.158 176.117 0.054 0.000 1.010 184 I CA -0.873 60.416 61.300 -0.018 0.000 1.098 184 I CB 2.119 40.069 38.000 -0.083 0.000 1.266 184 I HN 0.280 nan 8.210 nan 0.000 0.434 185 V N 4.437 124.402 119.914 0.085 0.000 2.483 185 V HA 0.353 4.473 4.120 -0.000 0.000 0.297 185 V C -0.363 175.796 176.094 0.108 0.000 1.027 185 V CA -0.742 61.632 62.300 0.122 0.000 0.855 185 V CB 1.793 33.710 31.823 0.156 0.000 0.995 185 V HN 0.743 nan 8.190 nan 0.000 0.424 186 N N 2.628 121.397 118.700 0.115 0.000 2.438 186 N HA 0.414 5.154 4.740 -0.000 0.000 0.282 186 N C 0.708 176.281 175.510 0.105 0.000 1.037 186 N CA 0.219 53.345 53.050 0.127 0.000 0.942 186 N CB 1.811 40.376 38.487 0.130 0.000 1.136 186 N HN 0.790 nan 8.380 nan 0.000 0.481 187 T N -1.529 113.085 114.554 0.099 0.000 3.043 187 T HA 0.134 4.484 4.350 -0.000 0.000 0.272 187 T C 0.738 175.488 174.700 0.083 0.000 0.990 187 T CA -0.003 62.138 62.100 0.068 0.000 0.897 187 T CB -0.686 68.193 68.868 0.019 0.000 1.111 187 T HN 0.529 nan 8.240 nan 0.000 0.529 188 T N -0.497 114.127 114.554 0.115 0.000 2.824 188 T HA 0.443 4.793 4.350 -0.000 0.000 0.277 188 T C 1.101 175.864 174.700 0.105 0.000 0.975 188 T CA -0.387 61.781 62.100 0.114 0.000 0.966 188 T CB 1.308 70.271 68.868 0.159 0.000 1.054 188 T HN -0.042 nan 8.240 nan 0.000 0.533 189 S N -0.092 115.663 115.700 0.092 0.000 2.593 189 S HA 0.156 4.626 4.470 -0.000 0.000 0.217 189 S C 0.594 175.247 174.600 0.089 0.000 0.966 189 S CA -0.351 57.899 58.200 0.084 0.000 0.914 189 S CB -0.238 63.002 63.200 0.066 0.000 0.776 189 S HN 0.613 nan 8.310 nan 0.000 0.523 190 V N 2.054 122.032 119.914 0.107 0.000 2.450 190 V HA 0.447 4.567 4.120 -0.000 0.000 0.281 190 V C 1.347 177.506 176.094 0.109 0.000 1.019 190 V CA 0.830 63.196 62.300 0.111 0.000 1.062 190 V CB -0.027 31.882 31.823 0.144 0.000 0.979 190 V HN 0.514 nan 8.190 nan 0.000 0.477 191 G N 3.439 112.290 108.800 0.084 0.000 2.551 191 G HA2 -0.177 3.782 3.960 -0.000 0.000 0.186 191 G HA3 -0.177 3.782 3.960 -0.000 0.000 0.186 191 G C 0.552 175.479 174.900 0.046 0.000 1.002 191 G CA 0.038 45.179 45.100 0.069 0.000 0.723 191 G HN 0.540 nan 8.290 nan 0.000 0.481 192 L N 0.355 121.611 121.223 0.055 0.000 2.083 192 L HA 0.165 4.505 4.340 -0.000 0.000 0.209 192 L C 1.443 178.335 176.870 0.036 0.000 1.083 192 L CA 1.285 56.157 54.840 0.053 0.000 0.752 192 L CB -0.194 41.905 42.059 0.067 0.000 0.899 192 L HN 0.131 nan 8.230 nan 0.000 0.433 193 K N -0.064 120.356 120.400 0.033 0.000 2.156 193 K HA 0.154 4.474 4.320 -0.000 0.000 0.254 193 K C 0.097 176.708 176.600 0.018 0.000 0.950 193 K CA -0.632 55.668 56.287 0.022 0.000 0.849 193 K CB 1.447 33.961 32.500 0.022 0.000 1.100 193 K HN -0.072 nan 8.250 nan 0.000 0.434 194 D N 1.978 122.383 120.400 0.010 0.000 2.264 194 D HA -0.140 4.500 4.640 -0.000 0.000 0.208 194 D C 0.660 176.965 176.300 0.008 0.000 0.966 194 D CA 1.370 55.374 54.000 0.006 0.000 0.864 194 D CB 0.331 41.131 40.800 -0.000 0.000 0.933 194 D HN 0.599 nan 8.370 nan 0.000 0.499 195 E N 1.056 121.261 120.200 0.009 0.000 2.347 195 E HA -0.039 4.311 4.350 -0.000 0.000 0.196 195 E C 0.159 176.765 176.600 0.010 0.000 1.008 195 E CA 0.222 56.627 56.400 0.008 0.000 0.852 195 E CB 0.055 29.760 29.700 0.008 0.000 0.783 195 E HN 0.190 nan 8.360 nan 0.000 0.505 196 D N 2.694 123.105 120.400 0.018 0.000 2.414 196 D HA 0.062 4.702 4.640 -0.000 0.000 0.242 196 D C -1.878 174.430 176.300 0.013 0.000 1.129 196 D CA -1.385 52.630 54.000 0.025 0.000 0.885 196 D CB 0.530 41.355 40.800 0.043 0.000 1.198 196 D HN 0.029 nan 8.370 nan 0.000 0.437 197 P HA 0.142 nan 4.420 nan 0.000 0.278 197 P C -0.402 176.848 177.300 -0.082 0.000 1.258 197 P CA -0.537 62.537 63.100 -0.043 0.000 0.811 197 P CB 1.131 32.807 31.700 -0.039 0.000 1.063 198 E N 0.437 120.497 120.200 -0.234 0.000 2.413 198 E HA 0.045 4.395 4.350 -0.000 0.000 0.263 198 E C 1.318 177.665 176.600 -0.422 0.000 1.015 198 E CA -0.120 55.931 56.400 -0.582 0.000 0.916 198 E CB 0.464 29.444 29.700 -1.200 0.000 0.947 198 E HN 0.345 nan 8.360 nan 0.000 0.440 199 I N 2.106 122.523 120.570 -0.255 0.000 2.286 199 I HA -0.182 3.988 4.170 -0.000 0.000 0.248 199 I C 0.820 176.914 176.117 -0.040 0.000 1.115 199 I CA 1.215 62.533 61.300 0.031 0.000 1.392 199 I CB -0.197 37.994 38.000 0.319 0.000 1.065 199 I HN 0.419 nan 8.210 nan 0.000 0.418 200 F N -1.720 117.982 119.950 -0.413 0.000 2.789 200 F HA 0.397 4.924 4.527 -0.000 0.000 0.319 200 F C -0.442 175.100 175.800 -0.430 0.000 1.168 200 F CA -1.902 55.880 58.000 -0.365 0.000 0.934 200 F CB 0.248 39.061 39.000 -0.312 0.000 1.375 200 F HN -0.297 nan 8.300 nan 0.000 0.480 201 N N 1.159 119.770 118.700 -0.148 0.000 2.410 201 N HA 0.018 4.758 4.740 -0.000 0.000 0.281 201 N C 0.262 175.618 175.510 -0.257 0.000 1.241 201 N CA 0.031 52.949 53.050 -0.220 0.000 0.998 201 N CB -0.404 38.059 38.487 -0.041 0.000 1.376 201 N HN 0.600 nan 8.380 nan 0.000 0.490 202 Y N 0.989 120.983 120.300 -0.510 0.000 2.465 202 Y HA -0.143 4.407 4.550 -0.000 0.000 0.289 202 Y C 1.539 177.320 175.900 -0.199 0.000 1.150 202 Y CA 0.485 58.277 58.100 -0.514 0.000 1.293 202 Y CB -0.240 37.963 38.460 -0.428 0.000 0.977 202 Y HN 0.591 nan 8.280 nan 0.000 0.556 203 D N -0.226 120.183 120.400 0.015 0.000 2.378 203 D HA -0.062 4.578 4.640 -0.000 0.000 0.222 203 D C 1.755 178.093 176.300 0.064 0.000 0.980 203 D CA 0.536 54.555 54.000 0.031 0.000 0.907 203 D CB 0.099 40.903 40.800 0.007 0.000 0.899 203 D HN 0.378 nan 8.370 nan 0.000 0.527 204 L N 0.551 121.840 121.223 0.110 0.000 2.492 204 L HA 0.120 4.460 4.340 -0.000 0.000 0.223 204 L C 1.141 178.140 176.870 0.215 0.000 1.132 204 L CA 0.067 55.001 54.840 0.156 0.000 0.850 204 L CB 0.074 42.256 42.059 0.206 0.000 0.966 204 L HN -0.116 nan 8.230 nan 0.000 0.454 205 I N 0.860 121.559 120.570 0.215 0.000 2.648 205 I HA -0.023 4.147 4.170 -0.000 0.000 0.284 205 I C 0.394 176.655 176.117 0.240 0.000 1.153 205 I CA 0.471 61.938 61.300 0.278 0.000 1.426 205 I CB 0.430 38.515 38.000 0.142 0.000 1.381 205 I HN 0.103 nan 8.210 nan 0.000 0.571 206 K N 4.303 124.907 120.400 0.339 0.000 2.211 206 K HA 0.237 4.557 4.320 -0.000 0.000 0.237 206 K C 0.674 177.287 176.600 0.021 0.000 1.002 206 K CA -0.864 55.447 56.287 0.041 0.000 0.885 206 K CB 1.496 33.871 32.500 -0.208 0.000 1.136 206 K HN 0.323 nan 8.250 nan 0.000 0.448 207 K N 1.185 121.571 120.400 -0.023 0.000 2.147 207 K HA -0.160 4.160 4.320 -0.000 0.000 0.205 207 K C 0.583 177.168 176.600 -0.025 0.000 1.049 207 K CA 2.318 58.596 56.287 -0.014 0.000 0.936 207 K CB -0.140 32.347 32.500 -0.022 0.000 0.722 207 K HN 0.650 nan 8.250 nan 0.000 0.446 208 D N -1.542 118.808 120.400 -0.083 0.000 2.349 208 D HA -0.017 4.623 4.640 -0.000 0.000 0.224 208 D C -0.108 176.168 176.300 -0.039 0.000 1.029 208 D CA 0.092 54.045 54.000 -0.079 0.000 0.879 208 D CB -0.238 40.495 40.800 -0.112 0.000 0.906 208 D HN 0.368 nan 8.370 nan 0.000 0.528 209 H N -0.495 118.579 119.070 0.007 0.000 2.607 209 H HA 0.404 4.960 4.556 -0.000 0.000 0.367 209 H C -0.582 174.749 175.328 0.007 0.000 1.181 209 H CA -0.784 55.272 56.048 0.013 0.000 1.402 209 H CB 1.349 31.125 29.762 0.024 0.000 1.474 209 H HN -0.142 nan 8.280 nan 0.000 0.596 210 V N 3.933 123.947 119.914 0.166 0.000 2.376 210 V HA 0.152 4.272 4.120 -0.000 0.000 0.287 210 V C -0.620 175.501 176.094 0.046 0.000 1.015 210 V CA -0.597 61.747 62.300 0.073 0.000 0.834 210 V CB 1.300 33.154 31.823 0.051 0.000 1.001 210 V HN 0.404 nan 8.190 nan 0.000 0.428 211 V N 6.063 125.990 119.914 0.022 0.000 2.370 211 V HA 0.541 4.661 4.120 -0.000 0.000 0.283 211 V C -0.138 175.960 176.094 0.006 0.000 1.023 211 V CA -0.511 61.788 62.300 -0.001 0.000 0.857 211 V CB 1.842 33.642 31.823 -0.039 0.000 0.985 211 V HN 0.573 nan 8.190 nan 0.000 0.443 212 V N 3.750 123.688 119.914 0.039 0.000 2.604 212 V HA 0.558 4.678 4.120 -0.000 0.000 0.305 212 V C -0.761 175.385 176.094 0.087 0.000 1.043 212 V CA -0.518 61.822 62.300 0.067 0.000 0.888 212 V CB 2.136 34.032 31.823 0.122 0.000 0.995 212 V HN 0.873 nan 8.190 nan 0.000 0.429 213 D N 2.811 123.255 120.400 0.073 0.000 2.649 213 D HA 0.379 5.019 4.640 -0.000 0.000 0.249 213 D C 0.677 177.042 176.300 0.109 0.000 1.112 213 D CA -0.514 53.532 54.000 0.075 0.000 0.850 213 D CB 2.178 42.992 40.800 0.025 0.000 1.399 213 D HN 0.562 nan 8.370 nan 0.000 0.503 214 I N 1.209 121.858 120.570 0.131 0.000 3.428 214 I HA 0.234 4.404 4.170 -0.000 0.000 0.286 214 I C 0.423 176.628 176.117 0.146 0.000 1.287 214 I CA 0.030 61.422 61.300 0.153 0.000 1.396 214 I CB 0.001 38.089 38.000 0.146 0.000 1.062 214 I HN 0.176 nan 8.210 nan 0.000 0.471 215 I N 1.986 122.629 120.570 0.122 0.000 2.556 215 I HA -0.077 4.093 4.170 -0.000 0.000 0.284 215 I C 1.199 177.399 176.117 0.139 0.000 1.114 215 I CA -0.420 60.964 61.300 0.140 0.000 1.418 215 I CB 0.632 38.686 38.000 0.089 0.000 1.394 215 I HN 0.282 nan 8.210 nan 0.000 0.552 216 Y N 6.071 126.399 120.300 0.047 0.000 2.680 216 Y HA 0.099 4.649 4.550 -0.000 0.000 0.303 216 Y C 0.493 176.406 175.900 0.022 0.000 1.166 216 Y CA 0.282 58.404 58.100 0.037 0.000 1.344 216 Y CB -0.431 38.052 38.460 0.039 0.000 1.002 216 Y HN 0.433 nan 8.280 nan 0.000 0.537 217 K N 0.868 120.932 120.400 -0.559 0.000 2.400 217 K HA 0.237 4.557 4.320 -0.000 0.000 0.246 217 K C -1.057 175.393 176.600 -0.249 0.000 0.995 217 K CA -1.066 54.871 56.287 -0.584 0.000 0.840 217 K CB 1.627 33.701 32.500 -0.710 0.000 1.293 217 K HN -0.012 nan 8.250 nan 0.000 0.445 218 E N 1.577 121.661 120.200 -0.192 0.000 2.328 218 E HA 0.021 4.371 4.350 -0.000 0.000 0.265 218 E C -0.740 175.799 176.600 -0.102 0.000 1.057 218 E CA 0.289 56.617 56.400 -0.119 0.000 0.916 218 E CB 0.465 30.107 29.700 -0.097 0.000 0.993 218 E HN 0.528 nan 8.360 nan 0.000 0.446 219 T N 1.280 115.783 114.554 -0.084 0.000 2.923 219 T HA 0.316 4.666 4.350 -0.000 0.000 0.281 219 T C 1.089 175.749 174.700 -0.067 0.000 0.995 219 T CA -0.823 61.240 62.100 -0.061 0.000 0.985 219 T CB 1.147 69.990 68.868 -0.042 0.000 1.114 219 T HN 0.402 nan 8.240 nan 0.000 0.548 220 K N -0.535 119.851 120.400 -0.023 0.000 2.074 220 K HA -0.108 4.212 4.320 -0.000 0.000 0.209 220 K C 2.070 178.583 176.600 -0.144 0.000 1.048 220 K CA 1.264 57.554 56.287 0.006 0.000 0.926 220 K CB -0.531 32.061 32.500 0.154 0.000 0.713 220 K HN 0.454 nan 8.250 nan 0.000 0.444 221 L N 1.569 122.591 121.223 -0.334 0.000 1.990 221 L HA -0.201 4.139 4.340 -0.000 0.000 0.213 221 L C 1.838 178.419 176.870 -0.482 0.000 1.072 221 L CA 1.751 56.068 54.840 -0.872 0.000 0.755 221 L CB -0.582 41.098 42.059 -0.632 0.000 0.889 221 L HN 0.148 nan 8.230 nan 0.000 0.432 222 L N -0.941 120.130 121.223 -0.254 0.000 2.141 222 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 222 L C 2.613 179.404 176.870 -0.131 0.000 1.094 222 L CA 1.161 55.905 54.840 -0.160 0.000 0.763 222 L CB -0.652 41.345 42.059 -0.103 0.000 0.908 222 L HN 0.277 nan 8.230 nan 0.000 0.437 223 K N 0.114 120.442 120.400 -0.120 0.000 2.002 223 K HA -0.140 4.180 4.320 -0.000 0.000 0.209 223 K C 2.224 178.777 176.600 -0.078 0.000 1.048 223 K CA 1.073 57.312 56.287 -0.080 0.000 0.930 223 K CB -0.037 32.428 32.500 -0.057 0.000 0.714 223 K HN 0.138 nan 8.250 nan 0.000 0.438 224 K N 0.573 120.912 120.400 -0.102 0.000 2.057 224 K HA -0.096 4.223 4.320 -0.000 0.000 0.207 224 K C 2.210 178.760 176.600 -0.083 0.000 1.049 224 K CA 1.293 57.535 56.287 -0.075 0.000 0.931 224 K CB -0.318 32.151 32.500 -0.052 0.000 0.714 224 K HN 0.139 nan 8.250 nan 0.000 0.440 225 A N 1.727 124.467 122.820 -0.134 0.000 1.902 225 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 225 A C 2.195 179.753 177.584 -0.043 0.000 1.181 225 A CA 1.856 53.843 52.037 -0.083 0.000 0.623 225 A CB -0.372 18.566 19.000 -0.105 0.000 0.818 225 A HN 0.296 nan 8.150 nan 0.000 0.443 226 K N -0.240 120.129 120.400 -0.052 0.000 2.097 226 K HA -0.161 4.159 4.320 -0.000 0.000 0.205 226 K C 1.869 178.454 176.600 -0.026 0.000 1.050 226 K CA 1.513 57.779 56.287 -0.035 0.000 0.938 226 K CB -0.150 32.326 32.500 -0.039 0.000 0.718 226 K HN 0.633 nan 8.250 nan 0.000 0.442 227 E N 0.279 120.462 120.200 -0.028 0.000 2.085 227 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 227 E C 1.636 178.230 176.600 -0.011 0.000 0.994 227 E CA 0.952 57.341 56.400 -0.019 0.000 0.801 227 E CB 0.136 29.825 29.700 -0.018 0.000 0.743 227 E HN 0.089 nan 8.360 nan 0.000 0.453 228 K N -0.497 119.899 120.400 -0.007 0.000 2.504 228 K HA -0.024 4.296 4.320 -0.000 0.000 0.195 228 K C 1.175 177.776 176.600 0.001 0.000 1.036 228 K CA 0.845 57.134 56.287 0.003 0.000 0.984 228 K CB 0.346 32.858 32.500 0.020 0.000 0.788 228 K HN 0.347 nan 8.250 nan 0.000 0.488 229 G N 0.478 109.276 108.800 -0.004 0.000 2.157 229 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.248 229 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.248 229 G C 0.328 175.228 174.900 -0.001 0.000 0.979 229 G CA 0.309 45.405 45.100 -0.006 0.000 0.650 229 G HN 0.548 nan 8.290 nan 0.000 0.529 230 A N -0.186 122.640 122.820 0.009 0.000 2.313 230 A HA 0.674 4.994 4.320 -0.000 0.000 0.261 230 A C 0.638 178.228 177.584 0.009 0.000 1.090 230 A CA 0.140 52.191 52.037 0.024 0.000 0.807 230 A CB 0.400 19.437 19.000 0.061 0.000 1.055 230 A HN 0.404 nan 8.150 nan 0.000 0.492 231 K N 0.946 121.354 120.400 0.013 0.000 2.379 231 K HA 0.347 4.666 4.320 -0.000 0.000 0.284 231 K C -0.339 176.258 176.600 -0.005 0.000 1.044 231 K CA -0.064 56.222 56.287 -0.001 0.000 0.974 231 K CB 0.383 32.882 32.500 -0.001 0.000 0.962 231 K HN 0.542 nan 8.250 nan 0.000 0.474 232 L N 1.232 122.444 121.223 -0.017 0.000 2.323 232 L HA 0.766 5.106 4.340 -0.000 0.000 0.265 232 L C -1.179 175.677 176.870 -0.024 0.000 1.012 232 L CA -1.255 53.570 54.840 -0.024 0.000 0.820 232 L CB 0.941 42.977 42.059 -0.038 0.000 1.334 232 L HN 0.474 nan 8.230 nan 0.000 0.427 233 L N 2.268 123.479 121.223 -0.019 0.000 2.588 233 L HA 0.502 4.842 4.340 -0.000 0.000 0.263 233 L C -0.859 176.014 176.870 0.005 0.000 0.935 233 L CA -0.079 54.754 54.840 -0.012 0.000 0.891 233 L CB 1.710 43.758 42.059 -0.018 0.000 1.318 233 L HN 0.955 nan 8.230 nan 0.000 0.409 234 D N 2.411 122.814 120.400 0.005 0.000 2.478 234 D HA 0.384 5.024 4.640 -0.000 0.000 0.269 234 D C 1.009 177.348 176.300 0.065 0.000 1.232 234 D CA 0.110 54.121 54.000 0.018 0.000 1.059 234 D CB 0.689 41.477 40.800 -0.021 0.000 1.104 234 D HN 0.566 nan 8.370 nan 0.000 0.566 235 G N -1.143 107.714 108.800 0.096 0.000 2.920 235 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.208 235 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.208 235 G C 1.221 176.214 174.900 0.155 0.000 1.159 235 G CA 0.171 45.359 45.100 0.147 0.000 0.784 235 G HN 0.342 nan 8.290 nan 0.000 0.535 236 L N 1.575 122.881 121.223 0.138 0.000 1.989 236 L HA 0.057 4.397 4.340 -0.000 0.000 0.211 236 L C 0.027 176.935 176.870 0.063 0.000 1.071 236 L CA 1.990 56.898 54.840 0.112 0.000 0.749 236 L CB -0.942 41.175 42.059 0.096 0.000 0.890 236 L HN 0.035 nan 8.230 nan 0.000 0.431 237 P HA -0.214 nan 4.420 nan 0.000 0.215 237 P C 2.066 179.496 177.300 0.217 0.000 1.153 237 P CA 1.749 64.950 63.100 0.170 0.000 0.853 237 P CB -0.191 31.597 31.700 0.146 0.000 0.788 238 M N -1.299 118.421 119.600 0.199 0.000 2.117 238 M HA -0.170 4.310 4.480 -0.000 0.000 0.262 238 M C 1.890 178.293 176.300 0.171 0.000 1.065 238 M CA 1.735 57.169 55.300 0.224 0.000 1.114 238 M CB -0.670 32.068 32.600 0.230 0.000 1.361 238 M HN -0.107 nan 8.290 nan 0.000 0.408 239 L N 0.735 122.019 121.223 0.103 0.000 2.046 239 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 239 L C 1.981 178.776 176.870 -0.125 0.000 1.077 239 L CA 1.817 56.689 54.840 0.052 0.000 0.747 239 L CB -0.550 41.539 42.059 0.049 0.000 0.896 239 L HN 0.352 nan 8.230 nan 0.000 0.432 240 L N -2.726 118.303 121.223 -0.323 0.000 2.109 240 L HA -0.181 4.159 4.340 -0.000 0.000 0.207 240 L C 2.369 179.017 176.870 -0.370 0.000 1.086 240 L CA 1.261 55.668 54.840 -0.721 0.000 0.760 240 L CB -0.681 40.859 42.059 -0.864 0.000 0.910 240 L HN 0.371 nan 8.230 nan 0.000 0.437 241 W N 1.076 122.329 121.300 -0.078 0.000 2.381 241 W HA -0.219 4.441 4.660 -0.000 0.000 0.301 241 W C 2.861 179.344 176.519 -0.060 0.000 1.205 241 W CA 0.801 58.122 57.345 -0.040 0.000 1.285 241 W CB -0.050 29.387 29.460 -0.038 0.000 1.133 241 W HN 0.268 nan 8.180 nan 0.000 0.521 242 Q N -0.080 119.845 119.800 0.209 0.000 2.170 242 Q HA -0.032 4.308 4.340 -0.000 0.000 0.203 242 Q C 2.081 178.150 176.000 0.115 0.000 0.976 242 Q CA 2.071 57.949 55.803 0.124 0.000 0.858 242 Q CB -1.495 27.321 28.738 0.130 0.000 0.907 242 Q HN 0.170 nan 8.270 nan 0.000 0.433 243 G N 1.133 110.033 108.800 0.166 0.000 2.404 243 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.215 243 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.215 243 G C 1.483 176.482 174.900 0.164 0.000 1.174 243 G CA 0.849 46.121 45.100 0.286 0.000 0.780 243 G HN 0.371 nan 8.290 nan 0.000 0.537 244 I N 0.588 121.213 120.570 0.091 0.000 2.286 244 I HA -0.115 4.055 4.170 -0.000 0.000 0.248 244 I C 2.682 178.870 176.117 0.117 0.000 1.115 244 I CA 0.894 62.242 61.300 0.081 0.000 1.392 244 I CB -0.056 37.967 38.000 0.038 0.000 1.065 244 I HN 0.096 nan 8.210 nan 0.000 0.418 245 E N 0.870 121.118 120.200 0.079 0.000 2.106 245 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 245 E C 2.349 178.843 176.600 -0.177 0.000 0.984 245 E CA 1.336 57.721 56.400 -0.024 0.000 0.806 245 E CB -0.225 29.443 29.700 -0.055 0.000 0.750 245 E HN 0.491 nan 8.360 nan 0.000 0.458 246 A N 0.630 123.293 122.820 -0.262 0.000 1.930 246 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 246 A C 2.051 179.060 177.584 -0.959 0.000 1.175 246 A CA 0.960 52.559 52.037 -0.731 0.000 0.627 246 A CB -0.747 17.789 19.000 -0.774 0.000 0.815 246 A HN 0.229 nan 8.150 nan 0.000 0.443 247 F N 0.788 120.433 119.950 -0.508 0.000 2.134 247 F HA -0.137 4.390 4.527 -0.000 0.000 0.299 247 F C 2.161 177.907 175.800 -0.089 0.000 1.097 247 F CA 1.997 59.919 58.000 -0.129 0.000 1.264 247 F CB -0.096 38.910 39.000 0.010 0.000 1.001 247 F HN 0.147 nan 8.300 nan 0.000 0.479 248 K N -0.028 120.363 120.400 -0.015 0.000 2.097 248 K HA -0.127 4.193 4.320 -0.000 0.000 0.205 248 K C 2.135 178.639 176.600 -0.160 0.000 1.050 248 K CA 1.684 57.939 56.287 -0.053 0.000 0.938 248 K CB -0.280 32.216 32.500 -0.007 0.000 0.718 248 K HN 0.314 nan 8.250 nan 0.000 0.442 249 I N -0.154 120.232 120.570 -0.307 0.000 2.226 249 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 249 I C 1.989 177.980 176.117 -0.209 0.000 1.100 249 I CA 1.045 62.115 61.300 -0.384 0.000 1.374 249 I CB -0.199 37.391 38.000 -0.683 0.000 1.057 249 I HN 0.313 nan 8.210 nan 0.000 0.413 250 W N 0.857 122.081 121.300 -0.127 0.000 2.409 250 W HA -0.041 4.619 4.660 -0.000 0.000 0.299 250 W C 1.995 178.434 176.519 -0.134 0.000 1.203 250 W CA 0.694 57.995 57.345 -0.074 0.000 1.298 250 W CB -1.039 28.423 29.460 0.004 0.000 1.127 250 W HN 0.226 nan 8.180 nan 0.000 0.528 251 N N -1.315 117.352 118.700 -0.054 0.000 2.184 251 N HA 0.130 4.870 4.740 -0.000 0.000 0.206 251 N C 1.605 177.068 175.510 -0.079 0.000 1.151 251 N CA 0.912 53.883 53.050 -0.132 0.000 0.878 251 N CB 1.012 39.261 38.487 -0.396 0.000 1.014 251 N HN 0.165 nan 8.380 nan 0.000 0.512 252 G N 1.235 109.998 108.800 -0.061 0.000 2.220 252 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.269 252 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.269 252 G C 0.418 175.323 174.900 0.009 0.000 0.977 252 G CA 0.703 45.789 45.100 -0.023 0.000 0.634 252 G HN 0.503 nan 8.290 nan 0.000 0.539 253 C N 1.397 120.707 119.300 0.016 0.000 2.463 253 C HA 0.676 5.136 4.460 -0.000 0.000 0.380 253 C C 0.415 175.504 174.990 0.165 0.000 1.264 253 C CA -0.555 58.526 59.018 0.104 0.000 2.161 253 C CB 0.426 28.261 27.740 0.158 0.000 2.515 253 C HN 0.467 nan 8.230 nan 0.000 0.565 254 E N 3.926 124.221 120.200 0.160 0.000 2.102 254 E HA 0.434 4.784 4.350 -0.000 0.000 0.263 254 E C -0.632 176.058 176.600 0.150 0.000 0.894 254 E CA -0.303 56.188 56.400 0.152 0.000 0.746 254 E CB 1.170 30.935 29.700 0.108 0.000 1.129 254 E HN 0.500 nan 8.360 nan 0.000 0.416 255 V N 4.826 124.815 119.914 0.125 0.000 2.546 255 V HA 0.302 4.422 4.120 -0.000 0.000 0.284 255 V C -1.677 174.328 176.094 -0.149 0.000 1.050 255 V CA -1.754 60.507 62.300 -0.065 0.000 0.981 255 V CB 0.816 32.530 31.823 -0.182 0.000 0.990 255 V HN 0.644 nan 8.190 nan 0.000 0.474 256 P HA 0.026 nan 4.420 nan 0.000 0.271 256 P C 0.230 177.367 177.300 -0.272 0.000 1.216 256 P CA -0.110 62.883 63.100 -0.178 0.000 0.776 256 P CB 0.793 32.391 31.700 -0.171 0.000 0.881 257 Y N 3.020 123.088 120.300 -0.388 0.000 2.151 257 Y HA -0.306 4.244 4.550 -0.000 0.000 0.284 257 Y C 2.428 178.064 175.900 -0.439 0.000 1.166 257 Y CA 2.628 60.366 58.100 -0.603 0.000 1.163 257 Y CB -0.796 37.242 38.460 -0.703 0.000 0.974 257 Y HN 0.322 nan 8.280 nan 0.000 0.511 258 S N -0.542 115.030 115.700 -0.215 0.000 2.392 258 S HA -0.264 4.206 4.470 -0.000 0.000 0.232 258 S C 2.106 176.520 174.600 -0.311 0.000 1.041 258 S CA 1.565 59.635 58.200 -0.217 0.000 1.026 258 S CB -1.001 62.134 63.200 -0.109 0.000 0.845 258 S HN 0.363 nan 8.310 nan 0.000 0.465 259 V N 2.088 121.783 119.914 -0.364 0.000 2.255 259 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 259 V C 2.732 178.617 176.094 -0.350 0.000 1.051 259 V CA 1.851 63.938 62.300 -0.354 0.000 1.018 259 V CB -1.379 30.140 31.823 -0.507 0.000 0.641 259 V HN 0.587 nan 8.190 nan 0.000 0.445 260 A N -0.493 122.038 122.820 -0.481 0.000 1.873 260 A HA -0.266 4.054 4.320 -0.000 0.000 0.215 260 A C 2.295 179.574 177.584 -0.508 0.000 1.186 260 A CA 1.942 53.682 52.037 -0.495 0.000 0.616 260 A CB -0.603 17.951 19.000 -0.744 0.000 0.823 260 A HN 0.621 nan 8.150 nan 0.000 0.442 261 E N -0.305 119.483 120.200 -0.686 0.000 2.070 261 E HA -0.261 4.089 4.350 -0.000 0.000 0.197 261 E C 2.300 178.736 176.600 -0.273 0.000 1.004 261 E CA 1.398 57.485 56.400 -0.522 0.000 0.805 261 E CB -0.163 29.227 29.700 -0.518 0.000 0.744 261 E HN 0.537 nan 8.360 nan 0.000 0.451 262 R N 0.055 120.419 120.500 -0.227 0.000 2.091 262 R HA -0.142 4.198 4.340 -0.000 0.000 0.238 262 R C 2.763 179.000 176.300 -0.105 0.000 1.136 262 R CA 1.614 57.633 56.100 -0.135 0.000 0.959 262 R CB -0.406 29.827 30.300 -0.111 0.000 0.856 262 R HN 0.286 nan 8.270 nan 0.000 0.437 263 S N 0.320 115.950 115.700 -0.116 0.000 2.419 263 S HA -0.064 4.406 4.470 -0.000 0.000 0.233 263 S C 1.299 175.873 174.600 -0.044 0.000 1.016 263 S CA 0.751 58.910 58.200 -0.067 0.000 0.974 263 S CB -0.653 62.514 63.200 -0.054 0.000 0.786 263 S HN 0.178 nan 8.310 nan 0.000 0.492 264 V N 0.000 119.874 119.914 -0.066 0.000 2.409 264 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 264 V CA 0.000 62.281 62.300 -0.032 0.000 1.235 264 V CB 0.000 31.794 31.823 -0.049 0.000 1.184 264 V HN 0.000 nan 8.190 nan 0.000 0.556