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 3dhg_1_E DATA FIRST_RESID 3 DATA SEQUENCE FESKKPMRTW SHLAEMRKKP SEYDIVSRKL HYSTNNPDSP WELSPDSPMN DATA SEQUENCE LWYKQYRNAS PLKHDNWDAF TDPDQLVYRT YNLMQDGQES YVQSLFDQFN DATA SEQUENCE EREHDQMVRE GWEHTMARCY SPLRYLFHCL QMSSAYVQQM APASTISNCC DATA SEQUENCE ILQTADSLRW LTHTAYRTHE LSLTYPDAGL GEHERELWEK EPGWQGLREL DATA SEQUENCE MEKQLTAFDW GEAFVSLNLV VKPMIVESIF KPLQQQAWEN NDTLLPLLID DATA SEQUENCE SQLKDAERHS RWSKALVKHA LENPDNHAVI EGWIEKWRPL ADRAAEAYLS DATA SEQUENCE MLSS 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.803 175.800 0.005 0.000 0.967 3 F CA 0.000 58.003 58.000 0.005 0.000 1.383 3 F CB 0.000 39.003 39.000 0.005 0.000 1.145 4 E N 0.885 121.200 120.200 0.193 0.000 2.254 4 E HA 0.645 4.997 4.350 0.003 0.000 0.261 4 E C -0.940 175.723 176.600 0.104 0.000 1.051 4 E CA -0.807 55.661 56.400 0.114 0.000 0.902 4 E CB 1.793 31.533 29.700 0.067 0.000 1.168 4 E HN 0.347 nan 8.360 nan 0.000 0.423 5 S N 0.323 116.063 115.700 0.066 0.000 2.513 5 S HA 0.317 4.788 4.470 0.003 0.000 0.276 5 S C -0.327 174.298 174.600 0.041 0.000 1.254 5 S CA -0.599 57.629 58.200 0.047 0.000 1.053 5 S CB 0.543 63.763 63.200 0.033 0.000 0.958 5 S HN 0.289 nan 8.310 nan 0.000 0.491 6 K N 1.861 122.283 120.400 0.037 0.000 2.435 6 K HA 0.430 4.752 4.320 0.003 0.000 0.251 6 K C -0.735 175.878 176.600 0.022 0.000 0.954 6 K CA -1.105 55.202 56.287 0.032 0.000 0.820 6 K CB 1.486 34.011 32.500 0.042 0.000 1.292 6 K HN 0.309 nan 8.250 nan 0.000 0.436 7 K N 1.596 122.006 120.400 0.018 0.000 2.098 7 K HA 0.346 4.667 4.320 0.003 0.000 0.257 7 K C -2.228 174.379 176.600 0.011 0.000 0.999 7 K CA -1.698 54.595 56.287 0.011 0.000 0.924 7 K CB 0.234 32.738 32.500 0.007 0.000 1.028 7 K HN 0.421 nan 8.250 nan 0.000 0.466 8 P HA 0.087 nan 4.420 nan 0.000 0.268 8 P C -0.436 176.863 177.300 -0.001 0.000 1.208 8 P CA 0.270 63.372 63.100 0.004 0.000 0.777 8 P CB 0.418 32.115 31.700 -0.005 0.000 0.875 9 M N 1.083 120.682 119.600 -0.001 0.000 2.423 9 M HA 0.354 4.836 4.480 0.003 0.000 0.335 9 M C 1.534 177.805 176.300 -0.048 0.000 1.177 9 M CA -0.518 54.774 55.300 -0.013 0.000 1.038 9 M CB 1.877 34.483 32.600 0.010 0.000 1.641 9 M HN 0.300 nan 8.290 nan 0.000 0.455 10 R N 0.247 120.709 120.500 -0.064 0.000 2.276 10 R HA 0.044 4.386 4.340 0.003 0.000 0.203 10 R C 0.303 176.504 176.300 -0.165 0.000 1.017 10 R CA 0.982 57.023 56.100 -0.097 0.000 1.010 10 R CB 0.402 30.655 30.300 -0.079 0.000 0.900 10 R HN 0.770 nan 8.270 nan 0.000 0.469 11 T N -1.880 112.572 114.554 -0.170 0.000 2.647 11 T HA 0.288 4.639 4.350 0.003 0.000 0.295 11 T C -1.544 173.047 174.700 -0.182 0.000 1.126 11 T CA -0.819 61.100 62.100 -0.302 0.000 1.040 11 T CB 0.229 68.936 68.868 -0.268 0.000 1.472 11 T HN 0.294 nan 8.240 nan 0.000 0.500 12 W N 1.892 123.141 121.300 -0.085 0.000 2.209 12 W HA 0.181 4.842 4.660 0.002 0.000 0.344 12 W C 2.116 178.592 176.519 -0.071 0.000 1.285 12 W CA -0.096 57.216 57.345 -0.055 0.000 1.267 12 W CB 0.397 29.825 29.460 -0.053 0.000 1.167 12 W HN 0.867 nan 8.180 nan 0.000 0.574 13 S N 0.476 116.359 115.700 0.306 0.000 2.387 13 S HA -0.370 4.102 4.470 0.003 0.000 0.230 13 S C 1.395 176.093 174.600 0.164 0.000 1.035 13 S CA 1.900 60.210 58.200 0.183 0.000 1.014 13 S CB -0.920 62.380 63.200 0.166 0.000 0.836 13 S HN 0.762 nan 8.310 nan 0.000 0.466 14 H N 0.620 119.776 119.070 0.142 0.000 2.546 14 H HA 0.332 4.890 4.556 0.003 0.000 0.277 14 H C 1.557 176.949 175.328 0.107 0.000 1.004 14 H CA 0.927 57.034 56.048 0.099 0.000 1.231 14 H CB -0.302 29.500 29.762 0.065 0.000 1.382 14 H HN 0.402 nan 8.280 nan 0.000 0.580 15 L N -0.266 120.795 121.223 -0.271 0.000 2.609 15 L HA 0.408 4.749 4.340 0.003 0.000 0.230 15 L C 2.470 179.297 176.870 -0.071 0.000 1.087 15 L CA 0.400 55.126 54.840 -0.191 0.000 0.874 15 L CB 0.043 41.946 42.059 -0.259 0.000 1.114 15 L HN 0.420 nan 8.230 nan 0.000 0.488 16 A N 0.580 123.380 122.820 -0.033 0.000 2.019 16 A HA -0.181 4.140 4.320 0.003 0.000 0.219 16 A C 2.032 179.612 177.584 -0.005 0.000 1.164 16 A CA 1.444 53.470 52.037 -0.018 0.000 0.644 16 A CB -0.255 18.748 19.000 0.006 0.000 0.805 16 A HN 0.447 nan 8.150 nan 0.000 0.449 17 E N -0.294 119.912 120.200 0.009 0.000 2.358 17 E HA -0.081 4.271 4.350 0.003 0.000 0.195 17 E C 1.903 178.509 176.600 0.011 0.000 1.010 17 E CA 0.845 57.255 56.400 0.015 0.000 0.856 17 E CB -0.263 29.454 29.700 0.028 0.000 0.795 17 E HN 0.893 nan 8.360 nan 0.000 0.504 18 M N 0.279 119.882 119.600 0.005 0.000 2.686 18 M HA 0.037 4.518 4.480 0.003 0.000 0.246 18 M C -0.111 176.187 176.300 -0.003 0.000 1.096 18 M CA 0.988 56.291 55.300 0.005 0.000 1.076 18 M CB -0.092 32.511 32.600 0.006 0.000 1.504 18 M HN -0.145 nan 8.290 nan 0.000 0.524 19 R N 2.309 122.804 120.500 -0.008 0.000 3.405 19 R HA -0.179 4.163 4.340 0.003 0.000 0.258 19 R C -0.768 175.522 176.300 -0.017 0.000 1.030 19 R CA 1.494 57.587 56.100 -0.012 0.000 0.691 19 R CB -2.082 28.215 30.300 -0.005 0.000 1.093 19 R HN 0.802 nan 8.270 nan 0.000 0.448 20 K N -1.492 118.893 120.400 -0.025 0.000 2.522 20 K HA 0.447 4.769 4.320 0.003 0.000 0.275 20 K C -0.915 175.657 176.600 -0.046 0.000 1.006 20 K CA -1.295 54.975 56.287 -0.029 0.000 0.890 20 K CB 1.349 33.838 32.500 -0.019 0.000 1.475 20 K HN -0.254 nan 8.250 nan 0.000 0.441 21 K N 2.250 122.621 120.400 -0.048 0.000 2.316 21 K HA 0.288 4.610 4.320 0.003 0.000 0.289 21 K C -2.314 174.256 176.600 -0.051 0.000 1.070 21 K CA -1.691 54.558 56.287 -0.064 0.000 0.928 21 K CB 0.540 33.005 32.500 -0.058 0.000 1.039 21 K HN 0.470 nan 8.250 nan 0.000 0.480 22 P HA 0.042 nan 4.420 nan 0.000 0.272 22 P C -0.425 176.867 177.300 -0.013 0.000 1.240 22 P CA -0.316 62.766 63.100 -0.029 0.000 0.791 22 P CB 0.440 32.114 31.700 -0.043 0.000 0.978 23 S N -0.686 115.032 115.700 0.030 0.000 2.600 23 S HA 0.028 4.499 4.470 0.003 0.000 0.265 23 S C 1.314 175.951 174.600 0.062 0.000 1.325 23 S CA -0.369 57.862 58.200 0.051 0.000 1.002 23 S CB 0.425 63.681 63.200 0.094 0.000 0.921 23 S HN 0.626 nan 8.310 nan 0.000 0.554 24 E N 0.529 120.767 120.200 0.064 0.000 2.065 24 E HA -0.313 4.038 4.350 0.003 0.000 0.201 24 E C 1.678 178.345 176.600 0.112 0.000 1.016 24 E CA 1.867 58.311 56.400 0.073 0.000 0.818 24 E CB -0.402 29.341 29.700 0.073 0.000 0.749 24 E HN 0.844 nan 8.360 nan 0.000 0.453 25 Y N 1.886 122.201 120.300 0.024 0.000 2.040 25 Y HA -0.325 4.227 4.550 0.003 0.000 0.275 25 Y C 2.060 177.983 175.900 0.039 0.000 1.171 25 Y CA 2.490 60.604 58.100 0.023 0.000 1.123 25 Y CB -0.397 38.064 38.460 0.001 0.000 0.963 25 Y HN 0.133 nan 8.280 nan 0.000 0.493 26 D N 0.101 120.560 120.400 0.098 0.000 2.117 26 D HA -0.196 4.446 4.640 0.003 0.000 0.197 26 D C 2.359 178.703 176.300 0.074 0.000 0.987 26 D CA 1.834 55.857 54.000 0.037 0.000 0.829 26 D CB -0.388 40.473 40.800 0.102 0.000 0.961 26 D HN 0.488 nan 8.370 nan 0.000 0.460 27 I N 0.665 121.294 120.570 0.098 0.000 2.163 27 I HA -0.232 3.939 4.170 0.003 0.000 0.243 27 I C 2.339 178.660 176.117 0.341 0.000 1.085 27 I CA 1.095 62.528 61.300 0.222 0.000 1.347 27 I CB -0.107 37.926 38.000 0.055 0.000 1.044 27 I HN -0.015 nan 8.210 nan 0.000 0.408 28 V N -4.265 115.718 119.914 0.115 0.000 3.650 28 V HA 0.194 4.315 4.120 0.003 0.000 0.271 28 V C 1.481 177.527 176.094 -0.081 0.000 1.281 28 V CA 0.892 63.226 62.300 0.055 0.000 1.120 28 V CB 0.523 32.369 31.823 0.039 0.000 0.856 28 V HN 0.265 nan 8.190 nan 0.000 0.443 29 S N -0.316 115.261 115.700 -0.205 0.000 2.593 29 S HA 0.357 4.829 4.470 0.003 0.000 0.235 29 S C 0.831 175.263 174.600 -0.279 0.000 1.059 29 S CA -0.280 57.712 58.200 -0.348 0.000 0.953 29 S CB 0.277 63.013 63.200 -0.773 0.000 0.897 29 S HN 0.531 nan 8.310 nan 0.000 0.507 30 R N 3.057 123.463 120.500 -0.156 0.000 2.340 30 R HA 0.307 4.648 4.340 0.003 0.000 0.300 30 R C -0.382 175.844 176.300 -0.122 0.000 1.069 30 R CA 0.202 56.266 56.100 -0.061 0.000 0.984 30 R CB -0.261 30.128 30.300 0.148 0.000 1.003 30 R HN 0.042 nan 8.270 nan 0.000 0.459 31 K N 4.131 124.425 120.400 -0.177 0.000 3.239 31 K HA -0.171 4.151 4.320 0.003 0.000 0.270 31 K C -0.131 176.308 176.600 -0.268 0.000 1.049 31 K CA 0.639 56.778 56.287 -0.247 0.000 0.769 31 K CB -1.070 31.182 32.500 -0.413 0.000 1.305 31 K HN 0.644 nan 8.250 nan 0.000 0.469 32 L N -0.369 120.709 121.223 -0.242 0.000 2.638 32 L HA 0.090 4.431 4.340 0.003 0.000 0.232 32 L C 0.639 177.481 176.870 -0.048 0.000 1.099 32 L CA -0.305 54.437 54.840 -0.163 0.000 0.883 32 L CB 0.067 42.026 42.059 -0.168 0.000 1.136 32 L HN 0.233 nan 8.230 nan 0.000 0.492 33 H N 0.973 119.944 119.070 -0.166 0.000 3.092 33 H HA 0.033 4.591 4.556 0.003 0.000 0.263 33 H C 0.811 175.967 175.328 -0.288 0.000 1.611 33 H CA -0.722 55.158 56.048 -0.279 0.000 1.457 33 H CB -0.371 29.226 29.762 -0.275 0.000 1.731 33 H HN 0.274 nan 8.280 nan 0.000 0.532 34 Y N 0.359 120.628 120.300 -0.052 0.000 2.384 34 Y HA -0.218 4.333 4.550 0.002 0.000 0.289 34 Y C 2.059 177.834 175.900 -0.208 0.000 1.152 34 Y CA 0.747 58.780 58.100 -0.111 0.000 1.258 34 Y CB -0.523 37.884 38.460 -0.088 0.000 0.979 34 Y HN 0.364 nan 8.280 nan 0.000 0.549 35 S N -0.018 115.182 115.700 -0.833 0.000 2.500 35 S HA -0.185 4.287 4.470 0.003 0.000 0.239 35 S C 1.646 175.897 174.600 -0.582 0.000 0.989 35 S CA 1.123 58.729 58.200 -0.991 0.000 0.951 35 S CB -1.300 60.788 63.200 -1.854 0.000 0.759 35 S HN 0.722 nan 8.310 nan 0.000 0.523 36 T N -1.539 112.819 114.554 -0.326 0.000 3.107 36 T HA 0.232 4.583 4.350 0.003 0.000 0.249 36 T C 1.336 175.980 174.700 -0.092 0.000 1.096 36 T CA 0.057 62.055 62.100 -0.170 0.000 1.012 36 T CB -0.320 68.502 68.868 -0.077 0.000 0.977 36 T HN 0.252 nan 8.240 nan 0.000 0.527 37 N N 2.320 120.968 118.700 -0.086 0.000 2.216 37 N HA 0.011 4.753 4.740 0.003 0.000 0.183 37 N C 0.532 176.023 175.510 -0.032 0.000 1.017 37 N CA 0.729 53.758 53.050 -0.035 0.000 0.861 37 N CB -0.282 38.200 38.487 -0.008 0.000 0.986 37 N HN 0.660 nan 8.380 nan 0.000 0.428 38 N N 0.445 119.112 118.700 -0.055 0.000 2.564 38 N HA 0.208 4.950 4.740 0.003 0.000 0.248 38 N C -2.162 173.318 175.510 -0.050 0.000 0.986 38 N CA -1.692 51.335 53.050 -0.039 0.000 0.921 38 N CB 1.880 40.349 38.487 -0.031 0.000 1.136 38 N HN -0.191 nan 8.380 nan 0.000 0.509 39 P HA -0.131 nan 4.420 nan 0.000 0.216 39 P C 0.299 177.593 177.300 -0.010 0.000 1.150 39 P CA 1.153 64.245 63.100 -0.012 0.000 0.837 39 P CB 0.289 31.994 31.700 0.008 0.000 0.786 40 D N -2.044 118.353 120.400 -0.005 0.000 2.348 40 D HA 0.027 4.668 4.640 0.003 0.000 0.211 40 D C 0.053 176.356 176.300 0.006 0.000 0.998 40 D CA 0.466 54.470 54.000 0.006 0.000 0.873 40 D CB -0.006 40.801 40.800 0.012 0.000 0.925 40 D HN -0.125 nan 8.370 nan 0.000 0.524 41 S N -0.616 115.075 115.700 -0.015 0.000 2.293 41 S HA 0.298 4.769 4.470 0.003 0.000 0.154 41 S C -2.125 172.421 174.600 -0.089 0.000 1.602 41 S CA -1.245 56.947 58.200 -0.014 0.000 1.260 41 S CB 0.786 63.993 63.200 0.011 0.000 1.270 41 S HN -0.133 nan 8.310 nan 0.000 0.416 42 P HA -0.077 nan 4.420 nan 0.000 0.216 42 P C -0.285 176.634 177.300 -0.635 0.000 1.157 42 P CA 1.380 64.166 63.100 -0.524 0.000 0.880 42 P CB 0.151 31.404 31.700 -0.745 0.000 0.791 43 W N -1.463 119.787 121.300 -0.084 0.000 2.578 43 W HA 0.389 5.050 4.660 0.003 0.000 0.353 43 W C 0.625 177.141 176.519 -0.004 0.000 1.088 43 W CA -0.844 56.467 57.345 -0.057 0.000 1.235 43 W CB 0.447 29.833 29.460 -0.123 0.000 1.362 43 W HN -0.304 nan 8.180 nan 0.000 0.592 44 E N 2.335 122.700 120.200 0.275 0.000 2.110 44 E HA 0.326 4.677 4.350 0.003 0.000 0.300 44 E C -1.082 175.581 176.600 0.105 0.000 1.278 44 E CA 0.288 56.771 56.400 0.139 0.000 1.365 44 E CB -0.698 29.064 29.700 0.103 0.000 1.283 44 E HN 0.367 nan 8.360 nan 0.000 0.490 45 L N -0.467 120.821 121.223 0.107 0.000 2.357 45 L HA 0.437 4.778 4.340 0.003 0.000 0.244 45 L C 0.093 177.003 176.870 0.066 0.000 1.115 45 L CA -1.532 53.355 54.840 0.078 0.000 0.919 45 L CB 1.266 43.379 42.059 0.090 0.000 1.532 45 L HN -0.060 nan 8.230 nan 0.000 0.416 46 S N 0.576 116.308 115.700 0.053 0.000 2.563 46 S HA 0.054 4.526 4.470 0.003 0.000 0.294 46 S C -1.749 172.888 174.600 0.062 0.000 1.279 46 S CA -0.701 57.528 58.200 0.048 0.000 1.069 46 S CB 0.644 63.869 63.200 0.042 0.000 0.828 46 S HN 0.311 nan 8.310 nan 0.000 0.497 47 P HA -0.039 nan 4.420 nan 0.000 0.219 47 P C 0.018 177.358 177.300 0.066 0.000 1.146 47 P CA 1.036 64.169 63.100 0.055 0.000 0.808 47 P CB 0.090 31.813 31.700 0.038 0.000 0.779 48 D N -1.585 118.851 120.400 0.061 0.000 2.463 48 D HA 0.048 4.690 4.640 0.003 0.000 0.224 48 D C 0.277 176.624 176.300 0.077 0.000 1.174 48 D CA 0.134 54.174 54.000 0.067 0.000 0.829 48 D CB -0.261 40.569 40.800 0.050 0.000 0.993 48 D HN 0.145 nan 8.370 nan 0.000 0.497 49 S N 0.500 116.253 115.700 0.087 0.000 2.566 49 S HA 0.077 4.548 4.470 0.003 0.000 0.280 49 S C -1.511 173.162 174.600 0.121 0.000 1.343 49 S CA -0.714 57.540 58.200 0.089 0.000 1.036 49 S CB 1.744 64.996 63.200 0.087 0.000 0.866 49 S HN -0.181 nan 8.310 nan 0.000 0.526 50 P HA -0.137 nan 4.420 nan 0.000 0.216 50 P C 1.552 178.987 177.300 0.224 0.000 1.153 50 P CA 1.190 64.375 63.100 0.141 0.000 0.858 50 P CB -0.022 31.731 31.700 0.088 0.000 0.789 51 M N -1.221 118.495 119.600 0.193 0.000 2.200 51 M HA -0.065 4.416 4.480 0.003 0.000 0.265 51 M C 1.636 178.244 176.300 0.513 0.000 1.066 51 M CA 1.720 57.208 55.300 0.313 0.000 1.127 51 M CB -1.156 31.496 32.600 0.087 0.000 1.379 51 M HN -0.145 nan 8.290 nan 0.000 0.420 52 N N -0.506 118.423 118.700 0.381 0.000 2.120 52 N HA -0.147 4.595 4.740 0.003 0.000 0.188 52 N C 1.571 177.253 175.510 0.286 0.000 1.024 52 N CA 1.350 54.598 53.050 0.329 0.000 0.852 52 N CB -0.170 38.440 38.487 0.204 0.000 1.003 52 N HN 0.341 nan 8.380 nan 0.000 0.424 53 L N -0.060 121.312 121.223 0.247 0.000 2.046 53 L HA -0.189 4.153 4.340 0.003 0.000 0.208 53 L C 2.359 179.354 176.870 0.207 0.000 1.077 53 L CA 0.938 55.886 54.840 0.180 0.000 0.747 53 L CB -0.492 41.651 42.059 0.141 0.000 0.896 53 L HN 0.498 nan 8.230 nan 0.000 0.432 54 W N 0.512 121.912 121.300 0.166 0.000 2.333 54 W HA -0.275 4.387 4.660 0.003 0.000 0.316 54 W C 2.473 179.092 176.519 0.167 0.000 1.215 54 W CA 1.704 59.161 57.345 0.188 0.000 1.278 54 W CB -0.602 29.010 29.460 0.255 0.000 1.154 54 W HN 0.122 nan 8.180 nan 0.000 0.486 55 Y N 0.971 121.528 120.300 0.428 0.000 2.181 55 Y HA -0.202 4.350 4.550 0.003 0.000 0.288 55 Y C 2.668 178.620 175.900 0.087 0.000 1.146 55 Y CA 2.367 60.624 58.100 0.262 0.000 1.164 55 Y CB -0.813 37.768 38.460 0.201 0.000 0.982 55 Y HN -0.091 nan 8.280 nan 0.000 0.515 56 K N -0.157 120.352 120.400 0.181 0.000 2.057 56 K HA -0.272 4.049 4.320 0.003 0.000 0.207 56 K C 2.183 178.769 176.600 -0.023 0.000 1.049 56 K CA 1.754 58.080 56.287 0.066 0.000 0.931 56 K CB -0.204 32.328 32.500 0.053 0.000 0.714 56 K HN 0.399 nan 8.250 nan 0.000 0.440 57 Q N -0.274 119.432 119.800 -0.156 0.000 2.020 57 Q HA -0.155 4.186 4.340 0.003 0.000 0.198 57 Q C 1.350 177.148 176.000 -0.337 0.000 0.974 57 Q CA 1.516 57.098 55.803 -0.368 0.000 0.829 57 Q CB 0.077 28.369 28.738 -0.744 0.000 0.894 57 Q HN 0.325 nan 8.270 nan 0.000 0.433 58 Y N -0.675 119.528 120.300 -0.163 0.000 2.510 58 Y HA 0.205 4.756 4.550 0.003 0.000 0.273 58 Y C 2.151 178.079 175.900 0.047 0.000 1.119 58 Y CA 0.365 58.389 58.100 -0.127 0.000 1.286 58 Y CB 0.214 38.468 38.460 -0.343 0.000 1.061 58 Y HN 0.081 nan 8.280 nan 0.000 0.542 59 R N -0.043 120.549 120.500 0.155 0.000 2.040 59 R HA 0.012 4.353 4.340 0.003 0.000 0.209 59 R C 1.473 177.913 176.300 0.233 0.000 1.281 59 R CA 0.748 56.970 56.100 0.202 0.000 1.064 59 R CB -0.112 30.193 30.300 0.008 0.000 0.950 59 R HN 0.108 nan 8.270 nan 0.000 0.462 60 N N 1.212 119.998 118.700 0.143 0.000 2.166 60 N HA -0.113 4.629 4.740 0.003 0.000 0.186 60 N C 1.223 176.831 175.510 0.165 0.000 1.019 60 N CA 1.670 54.804 53.050 0.140 0.000 0.856 60 N CB -0.219 38.319 38.487 0.084 0.000 0.993 60 N HN 0.331 nan 8.380 nan 0.000 0.426 61 A N -0.205 122.692 122.820 0.129 0.000 2.278 61 A HA 0.133 4.455 4.320 0.003 0.000 0.212 61 A C 0.914 178.599 177.584 0.169 0.000 1.213 61 A CA -0.197 51.909 52.037 0.114 0.000 0.840 61 A CB -0.268 18.754 19.000 0.037 0.000 0.866 61 A HN 0.174 nan 8.150 nan 0.000 0.489 62 S N 1.076 116.931 115.700 0.258 0.000 2.552 62 S HA 0.178 4.649 4.470 0.003 0.000 0.289 62 S C -0.953 173.813 174.600 0.276 0.000 1.304 62 S CA -0.817 57.558 58.200 0.292 0.000 1.063 62 S CB 0.658 64.058 63.200 0.333 0.000 0.848 62 S HN 0.310 nan 8.310 nan 0.000 0.499 63 P HA -0.020 nan 4.420 nan 0.000 0.225 63 P C 0.269 177.662 177.300 0.154 0.000 1.148 63 P CA 0.296 63.481 63.100 0.143 0.000 0.779 63 P CB -0.055 31.663 31.700 0.030 0.000 0.780 64 L N 0.718 122.108 121.223 0.278 0.000 2.325 64 L HA 0.193 4.535 4.340 0.003 0.000 0.284 64 L C 0.067 177.301 176.870 0.607 0.000 1.089 64 L CA 0.266 55.328 54.840 0.369 0.000 0.836 64 L CB -0.347 41.922 42.059 0.351 0.000 1.184 64 L HN -0.218 nan 8.230 nan 0.000 0.444 65 K N 4.151 124.830 120.400 0.466 0.000 2.316 65 K HA 0.555 4.877 4.320 0.003 0.000 0.251 65 K C -1.249 175.380 176.600 0.050 0.000 0.934 65 K CA -0.895 55.614 56.287 0.371 0.000 0.802 65 K CB 1.866 34.473 32.500 0.179 0.000 1.171 65 K HN 0.504 nan 8.250 nan 0.000 0.426 66 H N 1.421 120.258 119.070 -0.388 0.000 3.038 66 H HA 0.111 4.669 4.556 0.003 0.000 0.362 66 H C -0.661 174.360 175.328 -0.511 0.000 1.167 66 H CA -0.389 55.169 56.048 -0.817 0.000 1.197 66 H CB 1.940 30.526 29.762 -1.960 0.000 1.840 66 H HN 0.666 nan 8.280 nan 0.000 0.540 67 D N 1.498 121.671 120.400 -0.379 0.000 2.312 67 D HA -0.040 4.602 4.640 0.003 0.000 0.211 67 D C -0.051 176.276 176.300 0.044 0.000 0.964 67 D CA 0.846 54.770 54.000 -0.126 0.000 0.877 67 D CB 0.526 41.237 40.800 -0.149 0.000 0.924 67 D HN 0.349 nan 8.370 nan 0.000 0.515 68 N N -0.440 118.420 118.700 0.267 0.000 2.687 68 N HA 0.038 4.779 4.740 0.003 0.000 0.275 68 N C 0.257 175.976 175.510 0.348 0.000 1.789 68 N CA -0.236 52.989 53.050 0.292 0.000 0.806 68 N CB 0.033 38.674 38.487 0.256 0.000 1.256 68 N HN 0.151 nan 8.380 nan 0.000 0.500 69 W N 0.736 122.196 121.300 0.267 0.000 2.331 69 W HA -0.117 4.545 4.660 0.003 0.000 0.291 69 W C 1.688 178.247 176.519 0.066 0.000 1.214 69 W CA 0.247 57.671 57.345 0.133 0.000 1.228 69 W CB 0.193 29.671 29.460 0.030 0.000 1.135 69 W HN 0.232 nan 8.180 nan 0.000 0.537 70 D N -0.097 120.471 120.400 0.280 0.000 2.265 70 D HA -0.131 4.510 4.640 0.003 0.000 0.208 70 D C 2.042 178.409 176.300 0.111 0.000 0.977 70 D CA 1.406 55.488 54.000 0.136 0.000 0.871 70 D CB -0.224 40.628 40.800 0.086 0.000 0.925 70 D HN 0.172 nan 8.370 nan 0.000 0.485 71 A N 0.233 123.143 122.820 0.151 0.000 2.206 71 A HA -0.025 4.296 4.320 0.003 0.000 0.211 71 A C 0.797 178.307 177.584 -0.125 0.000 1.158 71 A CA -0.378 51.719 52.037 0.099 0.000 0.761 71 A CB -0.556 18.594 19.000 0.251 0.000 0.801 71 A HN 0.156 nan 8.150 nan 0.000 0.473 72 F N 1.697 121.340 119.950 -0.512 0.000 2.607 72 F HA 0.290 4.818 4.527 0.002 0.000 0.374 72 F C -0.040 175.686 175.800 -0.124 0.000 1.104 72 F CA 0.801 58.480 58.000 -0.534 0.000 1.296 72 F CB 0.537 39.322 39.000 -0.359 0.000 1.085 72 F HN -0.047 nan 8.300 nan 0.000 0.584 73 T N 5.879 119.797 114.554 -1.059 0.000 2.840 73 T HA 0.120 4.471 4.350 0.003 0.000 0.287 73 T C -1.075 172.963 174.700 -1.104 0.000 0.991 73 T CA -0.666 60.996 62.100 -0.730 0.000 0.964 73 T CB 0.916 69.577 68.868 -0.346 0.000 0.954 73 T HN 0.585 nan 8.240 nan 0.000 0.438 74 D N 4.594 124.587 120.400 -0.678 0.000 2.520 74 D HA 0.013 4.655 4.640 0.003 0.000 0.243 74 D C -0.980 175.136 176.300 -0.306 0.000 1.160 74 D CA -1.649 52.162 54.000 -0.315 0.000 0.877 74 D CB 1.112 41.843 40.800 -0.116 0.000 1.150 74 D HN 0.135 nan 8.370 nan 0.000 0.494 75 P HA -0.093 nan 4.420 nan 0.000 0.222 75 P C 0.225 177.478 177.300 -0.079 0.000 1.147 75 P CA 0.822 63.881 63.100 -0.069 0.000 0.790 75 P CB 0.363 32.096 31.700 0.055 0.000 0.780 76 D N -0.682 119.692 120.400 -0.044 0.000 2.347 76 D HA -0.019 4.622 4.640 0.003 0.000 0.213 76 D C 0.602 176.814 176.300 -0.147 0.000 0.985 76 D CA 0.235 54.209 54.000 -0.043 0.000 0.879 76 D CB -0.517 40.313 40.800 0.050 0.000 0.919 76 D HN 0.137 nan 8.370 nan 0.000 0.526 77 Q N -0.245 119.336 119.800 -0.364 0.000 2.435 77 Q HA -0.202 4.140 4.340 0.003 0.000 0.312 77 Q C -0.654 175.247 176.000 -0.165 0.000 1.333 77 Q CA 0.079 55.439 55.803 -0.739 0.000 0.883 77 Q CB -1.567 26.753 28.738 -0.696 0.000 1.170 77 Q HN 0.435 nan 8.270 nan 0.000 0.443 78 L N 0.388 121.631 121.223 0.033 0.000 2.397 78 L HA 0.407 4.749 4.340 0.003 0.000 0.271 78 L C 0.737 177.771 176.870 0.274 0.000 1.148 78 L CA -0.456 54.483 54.840 0.164 0.000 0.825 78 L CB 0.742 42.904 42.059 0.171 0.000 1.117 78 L HN 0.116 nan 8.230 nan 0.000 0.456 79 V N 0.169 120.220 119.914 0.229 0.000 3.166 79 V HA 0.267 4.389 4.120 0.003 0.000 0.317 79 V C 0.685 176.904 176.094 0.208 0.000 1.136 79 V CA -0.607 61.813 62.300 0.200 0.000 1.035 79 V CB 1.298 33.228 31.823 0.179 0.000 1.110 79 V HN 0.717 nan 8.190 nan 0.000 0.450 80 Y N 0.696 121.032 120.300 0.060 0.000 2.114 80 Y HA -0.192 4.359 4.550 0.002 0.000 0.282 80 Y C 2.881 178.859 175.900 0.130 0.000 1.165 80 Y CA 2.771 60.912 58.100 0.068 0.000 1.148 80 Y CB -0.067 38.407 38.460 0.023 0.000 0.972 80 Y HN 0.799 nan 8.280 nan 0.000 0.504 81 R N -0.352 120.290 120.500 0.238 0.000 2.094 81 R HA -0.201 4.140 4.340 0.003 0.000 0.239 81 R C 2.218 178.551 176.300 0.056 0.000 1.137 81 R CA 2.586 58.765 56.100 0.132 0.000 0.943 81 R CB -0.650 29.735 30.300 0.143 0.000 0.850 81 R HN 0.578 nan 8.270 nan 0.000 0.433 82 T N -2.448 112.159 114.554 0.087 0.000 2.942 82 T HA -0.134 4.218 4.350 0.003 0.000 0.265 82 T C 1.792 176.520 174.700 0.046 0.000 1.062 82 T CA 0.859 62.994 62.100 0.057 0.000 1.139 82 T CB -0.551 68.360 68.868 0.070 0.000 0.883 82 T HN 0.417 nan 8.240 nan 0.000 0.468 83 Y N 2.768 123.043 120.300 -0.041 0.000 2.097 83 Y HA -0.185 4.367 4.550 0.002 0.000 0.282 83 Y C 2.150 177.983 175.900 -0.112 0.000 1.152 83 Y CA 1.923 59.983 58.100 -0.066 0.000 1.136 83 Y CB -0.692 37.718 38.460 -0.083 0.000 0.975 83 Y HN 0.260 nan 8.280 nan 0.000 0.498 84 N N -0.089 118.562 118.700 -0.081 0.000 2.188 84 N HA -0.187 4.555 4.740 0.003 0.000 0.184 84 N C 1.834 177.247 175.510 -0.162 0.000 1.018 84 N CA 1.110 54.053 53.050 -0.179 0.000 0.858 84 N CB -0.233 38.125 38.487 -0.214 0.000 0.989 84 N HN 0.315 nan 8.380 nan 0.000 0.426 85 L N 0.745 121.905 121.223 -0.105 0.000 1.990 85 L HA -0.248 4.094 4.340 0.003 0.000 0.213 85 L C 2.562 179.366 176.870 -0.109 0.000 1.072 85 L CA 1.379 56.172 54.840 -0.078 0.000 0.755 85 L CB -0.304 41.731 42.059 -0.041 0.000 0.889 85 L HN 0.355 nan 8.230 nan 0.000 0.432 86 M N -1.374 118.138 119.600 -0.147 0.000 2.099 86 M HA -0.228 4.253 4.480 0.003 0.000 0.262 86 M C 2.199 178.376 176.300 -0.204 0.000 1.067 86 M CA 1.665 56.867 55.300 -0.162 0.000 1.124 86 M CB -0.012 32.489 32.600 -0.164 0.000 1.353 86 M HN 0.213 nan 8.290 nan 0.000 0.410 87 Q N -0.203 119.395 119.800 -0.335 0.000 2.331 87 Q HA -0.112 4.230 4.340 0.003 0.000 0.203 87 Q C 1.464 177.367 176.000 -0.161 0.000 0.944 87 Q CA 1.392 57.009 55.803 -0.311 0.000 0.892 87 Q CB -0.392 28.003 28.738 -0.571 0.000 0.983 87 Q HN 0.631 nan 8.270 nan 0.000 0.482 88 D N 0.133 120.449 120.400 -0.139 0.000 2.144 88 D HA -0.110 4.531 4.640 0.003 0.000 0.200 88 D C 1.868 178.139 176.300 -0.047 0.000 0.978 88 D CA 1.508 55.465 54.000 -0.072 0.000 0.833 88 D CB -0.238 40.527 40.800 -0.058 0.000 0.961 88 D HN 0.259 nan 8.370 nan 0.000 0.470 89 G N -0.215 108.549 108.800 -0.059 0.000 2.459 89 G HA2 -0.284 3.678 3.960 0.003 0.000 0.217 89 G HA3 -0.284 3.678 3.960 0.003 0.000 0.217 89 G C 1.662 176.557 174.900 -0.007 0.000 1.183 89 G CA 0.599 45.676 45.100 -0.038 0.000 0.776 89 G HN 0.212 nan 8.290 nan 0.000 0.552 90 Q N -0.124 119.664 119.800 -0.022 0.000 2.079 90 Q HA -0.050 4.292 4.340 0.003 0.000 0.200 90 Q C 2.478 178.538 176.000 0.100 0.000 0.974 90 Q CA 1.425 57.253 55.803 0.042 0.000 0.840 90 Q CB -0.219 28.520 28.738 0.003 0.000 0.898 90 Q HN 0.528 nan 8.270 nan 0.000 0.430 91 E N 0.196 120.417 120.200 0.036 0.000 2.072 91 E HA -0.059 4.292 4.350 0.003 0.000 0.191 91 E C 2.003 178.593 176.600 -0.018 0.000 0.985 91 E CA 1.241 57.659 56.400 0.030 0.000 0.801 91 E CB -0.084 29.633 29.700 0.029 0.000 0.750 91 E HN 0.105 nan 8.360 nan 0.000 0.452 92 S N -0.338 115.361 115.700 -0.002 0.000 2.383 92 S HA -0.190 4.282 4.470 0.003 0.000 0.229 92 S C 1.657 176.251 174.600 -0.009 0.000 1.030 92 S CA 1.267 59.461 58.200 -0.010 0.000 1.002 92 S CB -0.606 62.598 63.200 0.007 0.000 0.829 92 S HN 0.513 nan 8.310 nan 0.000 0.467 93 Y N 2.480 122.720 120.300 -0.100 0.000 2.145 93 Y HA -0.168 4.384 4.550 0.003 0.000 0.286 93 Y C 2.161 177.955 175.900 -0.177 0.000 1.145 93 Y CA 1.210 59.245 58.100 -0.108 0.000 1.148 93 Y CB -0.783 37.622 38.460 -0.091 0.000 0.981 93 Y HN 0.025 nan 8.280 nan 0.000 0.507 94 V N 1.153 120.812 119.914 -0.424 0.000 2.343 94 V HA -0.317 3.804 4.120 0.003 0.000 0.247 94 V C 2.445 178.008 176.094 -0.884 0.000 1.051 94 V CA 2.278 64.125 62.300 -0.755 0.000 1.036 94 V CB -0.696 30.753 31.823 -0.623 0.000 0.654 94 V HN 0.476 nan 8.190 nan 0.000 0.451 95 Q N -0.402 119.084 119.800 -0.523 0.000 2.119 95 Q HA -0.129 4.213 4.340 0.003 0.000 0.201 95 Q C 2.495 178.369 176.000 -0.209 0.000 0.972 95 Q CA 1.732 57.307 55.803 -0.380 0.000 0.847 95 Q CB -0.502 28.142 28.738 -0.157 0.000 0.903 95 Q HN 0.615 nan 8.270 nan 0.000 0.433 96 S N 1.194 116.784 115.700 -0.183 0.000 2.382 96 S HA -0.062 4.409 4.470 0.003 0.000 0.228 96 S C 2.123 176.675 174.600 -0.080 0.000 1.027 96 S CA 0.698 58.843 58.200 -0.091 0.000 0.991 96 S CB -0.196 62.965 63.200 -0.065 0.000 0.823 96 S HN 0.265 nan 8.310 nan 0.000 0.469 97 L N 0.270 121.371 121.223 -0.203 0.000 1.989 97 L HA -0.127 4.215 4.340 0.003 0.000 0.211 97 L C 2.191 179.227 176.870 0.277 0.000 1.071 97 L CA 1.552 56.386 54.840 -0.010 0.000 0.749 97 L CB -0.745 41.176 42.059 -0.230 0.000 0.890 97 L HN 0.328 nan 8.230 nan 0.000 0.431 98 F N 0.374 120.334 119.950 0.016 0.000 2.065 98 F HA -0.355 4.173 4.527 0.002 0.000 0.298 98 F C 2.502 178.379 175.800 0.129 0.000 1.112 98 F CA 1.241 59.284 58.000 0.071 0.000 1.212 98 F CB -0.378 38.607 39.000 -0.025 0.000 0.975 98 F HN 0.248 nan 8.300 nan 0.000 0.476 99 D N 0.097 120.659 120.400 0.270 0.000 2.104 99 D HA -0.240 4.401 4.640 0.003 0.000 0.194 99 D C 2.013 178.393 176.300 0.133 0.000 0.994 99 D CA 1.439 55.545 54.000 0.178 0.000 0.830 99 D CB -0.184 40.678 40.800 0.103 0.000 0.959 99 D HN 0.083 nan 8.370 nan 0.000 0.452 100 Q N -0.830 119.020 119.800 0.084 0.000 2.083 100 Q HA -0.034 4.308 4.340 0.003 0.000 0.198 100 Q C 1.917 177.892 176.000 -0.043 0.000 0.969 100 Q CA 1.394 57.181 55.803 -0.025 0.000 0.838 100 Q CB -0.656 27.998 28.738 -0.140 0.000 0.900 100 Q HN 0.391 nan 8.270 nan 0.000 0.436 101 F N 0.293 120.273 119.950 0.049 0.000 2.171 101 F HA -0.113 4.415 4.527 0.002 0.000 0.300 101 F C 2.113 177.972 175.800 0.100 0.000 1.090 101 F CA 1.383 59.417 58.000 0.056 0.000 1.293 101 F CB -0.576 38.390 39.000 -0.057 0.000 1.013 101 F HN 0.281 nan 8.300 nan 0.000 0.486 102 N N 0.263 119.120 118.700 0.263 0.000 2.069 102 N HA -0.201 4.540 4.740 0.003 0.000 0.191 102 N C 1.814 177.395 175.510 0.118 0.000 1.031 102 N CA 1.583 54.740 53.050 0.178 0.000 0.852 102 N CB -0.096 38.492 38.487 0.168 0.000 1.018 102 N HN 0.055 nan 8.380 nan 0.000 0.423 103 E N 0.380 120.633 120.200 0.088 0.000 2.085 103 E HA -0.173 4.178 4.350 0.003 0.000 0.194 103 E C 1.976 178.600 176.600 0.040 0.000 0.994 103 E CA 0.990 57.418 56.400 0.048 0.000 0.801 103 E CB -0.244 29.470 29.700 0.023 0.000 0.743 103 E HN 0.426 nan 8.360 nan 0.000 0.453 104 R N 0.577 121.103 120.500 0.043 0.000 2.328 104 R HA -0.035 4.307 4.340 0.003 0.000 0.207 104 R C 0.167 176.517 176.300 0.083 0.000 1.056 104 R CA 0.338 56.466 56.100 0.047 0.000 1.016 104 R CB -0.118 30.199 30.300 0.028 0.000 0.872 104 R HN 0.209 nan 8.270 nan 0.000 0.471 105 E N -0.979 119.283 120.200 0.102 0.000 2.389 105 E HA -0.311 4.040 4.350 0.003 0.000 0.243 105 E C 0.564 177.245 176.600 0.135 0.000 1.154 105 E CA 0.536 56.990 56.400 0.090 0.000 0.723 105 E CB -1.282 28.436 29.700 0.030 0.000 1.261 105 E HN 0.513 nan 8.360 nan 0.000 0.390 106 H N 1.088 120.240 119.070 0.137 0.000 2.357 106 H HA -0.192 4.366 4.556 0.003 0.000 0.296 106 H C 1.344 176.756 175.328 0.140 0.000 1.108 106 H CA 2.328 58.488 56.048 0.187 0.000 1.273 106 H CB 0.388 30.369 29.762 0.364 0.000 1.367 106 H HN 0.300 nan 8.280 nan 0.000 0.498 107 D N 0.472 121.009 120.400 0.228 0.000 2.224 107 D HA -0.095 4.547 4.640 0.003 0.000 0.205 107 D C 2.382 178.779 176.300 0.162 0.000 0.965 107 D CA 0.590 54.726 54.000 0.226 0.000 0.852 107 D CB -0.252 40.701 40.800 0.255 0.000 0.947 107 D HN 0.579 nan 8.370 nan 0.000 0.494 108 Q N -0.429 119.391 119.800 0.034 0.000 2.226 108 Q HA 0.016 4.357 4.340 0.003 0.000 0.204 108 Q C 1.622 177.646 176.000 0.041 0.000 0.975 108 Q CA 0.804 56.607 55.803 0.000 0.000 0.866 108 Q CB -0.003 28.706 28.738 -0.047 0.000 0.915 108 Q HN 0.333 nan 8.270 nan 0.000 0.440 109 M N 0.615 120.198 119.600 -0.029 0.000 2.431 109 M HA 0.099 4.581 4.480 0.003 0.000 0.237 109 M C 0.236 176.467 176.300 -0.116 0.000 1.130 109 M CA -0.259 54.999 55.300 -0.071 0.000 1.002 109 M CB 0.440 32.986 32.600 -0.090 0.000 1.524 109 M HN -0.032 nan 8.290 nan 0.000 0.482 110 V N -0.882 118.980 119.914 -0.088 0.000 2.881 110 V HA 0.306 4.428 4.120 0.003 0.000 0.303 110 V C 0.537 176.592 176.094 -0.064 0.000 1.070 110 V CA -1.000 61.229 62.300 -0.119 0.000 1.074 110 V CB 0.473 32.296 31.823 -0.001 0.000 1.012 110 V HN 0.317 nan 8.190 nan 0.000 0.482 111 R N 1.298 121.724 120.500 -0.124 0.000 2.698 111 R HA 0.028 4.370 4.340 0.003 0.000 0.266 111 R C 1.320 177.620 176.300 0.000 0.000 1.026 111 R CA 0.321 56.376 56.100 -0.075 0.000 1.102 111 R CB 0.281 30.509 30.300 -0.120 0.000 0.978 111 R HN 0.981 nan 8.270 nan 0.000 0.436 112 E N 1.681 121.885 120.200 0.007 0.000 2.086 112 E HA -0.177 4.174 4.350 0.003 0.000 0.200 112 E C 1.682 178.293 176.600 0.020 0.000 1.012 112 E CA 2.160 58.573 56.400 0.020 0.000 0.812 112 E CB -0.291 29.427 29.700 0.031 0.000 0.743 112 E HN 0.836 nan 8.360 nan 0.000 0.453 113 G N -0.494 108.345 108.800 0.065 0.000 2.848 113 G HA2 -0.198 3.763 3.960 0.003 0.000 0.208 113 G HA3 -0.198 3.763 3.960 0.003 0.000 0.208 113 G C 1.148 176.070 174.900 0.036 0.000 1.152 113 G CA 0.191 45.345 45.100 0.091 0.000 0.789 113 G HN 0.388 nan 8.290 nan 0.000 0.531 114 W N 2.163 123.344 121.300 -0.199 0.000 2.363 114 W HA -0.148 4.514 4.660 0.002 0.000 0.296 114 W C 2.252 178.604 176.519 -0.279 0.000 1.212 114 W CA 1.384 58.612 57.345 -0.196 0.000 1.260 114 W CB 0.274 29.629 29.460 -0.176 0.000 1.131 114 W HN 0.457 nan 8.180 nan 0.000 0.530 115 E N -0.297 119.561 120.200 -0.570 0.000 2.153 115 E HA -0.275 4.077 4.350 0.003 0.000 0.194 115 E C 1.568 177.857 176.600 -0.518 0.000 0.988 115 E CA 1.472 57.428 56.400 -0.740 0.000 0.811 115 E CB -1.239 27.736 29.700 -1.208 0.000 0.746 115 E HN 0.393 nan 8.360 nan 0.000 0.466 116 H N 1.126 120.048 119.070 -0.247 0.000 2.395 116 H HA 0.043 4.600 4.556 0.003 0.000 0.299 116 H C 2.054 177.287 175.328 -0.158 0.000 1.070 116 H CA 1.886 57.846 56.048 -0.146 0.000 1.356 116 H CB -0.487 29.223 29.762 -0.088 0.000 1.401 116 H HN 0.244 nan 8.280 nan 0.000 0.524 117 T N 1.792 116.259 114.554 -0.145 0.000 2.708 117 T HA -0.128 4.223 4.350 0.003 0.000 0.266 117 T C 2.247 176.737 174.700 -0.350 0.000 1.037 117 T CA 1.102 63.054 62.100 -0.247 0.000 1.146 117 T CB -0.074 68.603 68.868 -0.319 0.000 0.865 117 T HN 0.153 nan 8.240 nan 0.000 0.435 118 M N 1.216 120.456 119.600 -0.599 0.000 2.117 118 M HA 0.008 4.490 4.480 0.003 0.000 0.262 118 M C 2.887 179.185 176.300 -0.002 0.000 1.065 118 M CA 1.476 56.563 55.300 -0.355 0.000 1.114 118 M CB -1.433 30.860 32.600 -0.512 0.000 1.361 118 M HN 0.332 nan 8.290 nan 0.000 0.408 119 A N -0.097 122.709 122.820 -0.023 0.000 1.940 119 A HA -0.205 4.117 4.320 0.003 0.000 0.219 119 A C 2.388 180.071 177.584 0.164 0.000 1.176 119 A CA 1.992 54.083 52.037 0.090 0.000 0.631 119 A CB -0.682 18.377 19.000 0.098 0.000 0.814 119 A HN 0.500 nan 8.150 nan 0.000 0.446 120 R N -1.695 118.899 120.500 0.157 0.000 2.112 120 R HA -0.001 4.341 4.340 0.003 0.000 0.216 120 R C 1.407 177.959 176.300 0.419 0.000 1.080 120 R CA 1.589 57.839 56.100 0.250 0.000 0.996 120 R CB -0.099 30.286 30.300 0.142 0.000 0.902 120 R HN 0.546 nan 8.270 nan 0.000 0.449 121 C N -1.492 117.990 119.300 0.304 0.000 3.270 121 C HA 0.246 4.708 4.460 0.003 0.000 0.369 121 C C 1.561 176.908 174.990 0.593 0.000 1.326 121 C CA -0.687 58.544 59.018 0.354 0.000 1.846 121 C CB -0.387 27.367 27.740 0.023 0.000 2.534 121 C HN 0.560 nan 8.230 nan 0.000 0.649 122 Y N 2.239 122.708 120.300 0.281 0.000 2.447 122 Y HA 0.026 4.578 4.550 0.002 0.000 0.286 122 Y C 2.558 178.553 175.900 0.160 0.000 1.153 122 Y CA 1.677 59.910 58.100 0.222 0.000 1.241 122 Y CB -0.393 38.123 38.460 0.092 0.000 1.284 122 Y HN 0.175 nan 8.280 nan 0.000 0.520 123 S N 0.738 116.473 115.700 0.059 0.000 2.400 123 S HA -0.082 4.389 4.470 0.003 0.000 0.232 123 S C -0.870 173.605 174.600 -0.208 0.000 1.025 123 S CA 1.043 59.175 58.200 -0.113 0.000 0.993 123 S CB -1.855 61.380 63.200 0.058 0.000 0.808 123 S HN 0.397 nan 8.310 nan 0.000 0.478 124 P HA 0.129 nan 4.420 nan 0.000 0.234 124 P C 1.107 177.999 177.300 -0.680 0.000 1.167 124 P CA 0.397 63.212 63.100 -0.474 0.000 0.763 124 P CB -0.332 30.785 31.700 -0.973 0.000 0.835 125 L N 0.030 120.924 121.223 -0.549 0.000 2.263 125 L HA -0.224 4.118 4.340 0.003 0.000 0.216 125 L C 2.720 179.092 176.870 -0.830 0.000 1.111 125 L CA 1.429 55.804 54.840 -0.774 0.000 0.773 125 L CB -0.808 40.678 42.059 -0.954 0.000 0.906 125 L HN 0.113 nan 8.230 nan 0.000 0.439 126 R N -0.524 119.642 120.500 -0.557 0.000 2.117 126 R HA -0.242 4.100 4.340 0.003 0.000 0.243 126 R C 2.020 177.962 176.300 -0.596 0.000 1.143 126 R CA 1.953 57.781 56.100 -0.453 0.000 0.968 126 R CB -0.976 29.053 30.300 -0.451 0.000 0.863 126 R HN 0.250 nan 8.270 nan 0.000 0.444 127 Y N 0.927 120.796 120.300 -0.717 0.000 2.163 127 Y HA -0.132 4.420 4.550 0.003 0.000 0.288 127 Y C 2.344 177.719 175.900 -0.875 0.000 1.136 127 Y CA 1.209 58.703 58.100 -1.010 0.000 1.147 127 Y CB -0.450 36.796 38.460 -2.024 0.000 0.987 127 Y HN 0.047 nan 8.280 nan 0.000 0.509 128 L N -0.670 120.104 121.223 -0.748 0.000 2.017 128 L HA -0.192 4.150 4.340 0.003 0.000 0.208 128 L C 2.030 178.899 176.870 -0.001 0.000 1.073 128 L CA 1.779 56.436 54.840 -0.306 0.000 0.745 128 L CB -0.895 41.056 42.059 -0.180 0.000 0.894 128 L HN 0.222 nan 8.230 nan 0.000 0.432 129 F N -1.614 118.318 119.950 -0.030 0.000 2.186 129 F HA -0.228 4.300 4.527 0.002 0.000 0.299 129 F C 2.528 178.336 175.800 0.013 0.000 1.090 129 F CA 0.872 58.925 58.000 0.089 0.000 1.307 129 F CB -0.345 38.776 39.000 0.202 0.000 1.019 129 F HN 0.296 nan 8.300 nan 0.000 0.489 130 H N -0.352 118.740 119.070 0.036 0.000 2.423 130 H HA -0.146 4.412 4.556 0.003 0.000 0.297 130 H C 2.099 177.417 175.328 -0.016 0.000 1.075 130 H CA 1.483 57.507 56.048 -0.041 0.000 1.342 130 H CB -0.417 29.256 29.762 -0.149 0.000 1.395 130 H HN 0.209 nan 8.280 nan 0.000 0.530 131 C N -0.030 119.243 119.300 -0.045 0.000 2.429 131 C HA -0.098 4.363 4.460 0.003 0.000 0.277 131 C C 2.869 177.834 174.990 -0.040 0.000 1.262 131 C CA 0.882 59.880 59.018 -0.032 0.000 1.733 131 C CB -1.096 26.695 27.740 0.085 0.000 2.010 131 C HN 0.561 nan 8.230 nan 0.000 0.483 132 L N 0.417 121.656 121.223 0.026 0.000 2.079 132 L HA -0.249 4.092 4.340 0.003 0.000 0.210 132 L C 2.749 179.566 176.870 -0.088 0.000 1.081 132 L CA 1.719 56.563 54.840 0.005 0.000 0.752 132 L CB -0.954 41.154 42.059 0.083 0.000 0.896 132 L HN 0.510 nan 8.230 nan 0.000 0.433 133 Q N 0.319 120.038 119.800 -0.135 0.000 1.993 133 Q HA -0.244 4.098 4.340 0.003 0.000 0.202 133 Q C 2.392 178.278 176.000 -0.189 0.000 0.984 133 Q CA 1.806 57.499 55.803 -0.183 0.000 0.837 133 Q CB -0.071 28.555 28.738 -0.186 0.000 0.902 133 Q HN 0.440 nan 8.270 nan 0.000 0.423 134 M N -0.252 119.178 119.600 -0.283 0.000 2.082 134 M HA -0.213 4.269 4.480 0.003 0.000 0.258 134 M C 2.526 178.800 176.300 -0.043 0.000 1.069 134 M CA 1.715 56.908 55.300 -0.178 0.000 1.102 134 M CB -0.378 32.097 32.600 -0.209 0.000 1.336 134 M HN 0.203 nan 8.290 nan 0.000 0.404 135 S N -0.246 115.429 115.700 -0.043 0.000 2.355 135 S HA -0.122 4.350 4.470 0.003 0.000 0.222 135 S C 1.956 176.591 174.600 0.058 0.000 1.031 135 S CA 1.790 59.999 58.200 0.015 0.000 0.993 135 S CB -0.136 63.044 63.200 -0.033 0.000 0.859 135 S HN 0.452 nan 8.310 nan 0.000 0.453 136 S N 1.414 117.115 115.700 0.000 0.000 2.399 136 S HA 0.015 4.487 4.470 0.003 0.000 0.231 136 S C 2.131 176.738 174.600 0.010 0.000 1.022 136 S CA 1.010 59.215 58.200 0.007 0.000 0.983 136 S CB -0.548 62.612 63.200 -0.067 0.000 0.803 136 S HN 0.677 nan 8.310 nan 0.000 0.480 137 A N 0.129 122.949 122.820 0.000 0.000 2.015 137 A HA -0.037 4.285 4.320 0.003 0.000 0.219 137 A C 1.866 179.476 177.584 0.044 0.000 1.163 137 A CA 1.034 53.071 52.037 0.000 0.000 0.646 137 A CB -0.734 18.260 19.000 -0.011 0.000 0.806 137 A HN 0.598 nan 8.150 nan 0.000 0.448 138 Y N 0.465 120.764 120.300 -0.002 0.000 2.163 138 Y HA -0.171 4.381 4.550 0.002 0.000 0.288 138 Y C 2.319 178.257 175.900 0.062 0.000 1.136 138 Y CA 1.958 60.081 58.100 0.037 0.000 1.147 138 Y CB -0.078 38.418 38.460 0.059 0.000 0.987 138 Y HN 0.085 nan 8.280 nan 0.000 0.509 139 V N 1.198 121.121 119.914 0.014 0.000 2.332 139 V HA -0.351 3.771 4.120 0.003 0.000 0.248 139 V C 2.461 178.508 176.094 -0.078 0.000 1.055 139 V CA 2.151 64.457 62.300 0.009 0.000 1.038 139 V CB -0.960 30.979 31.823 0.194 0.000 0.651 139 V HN 0.500 nan 8.190 nan 0.000 0.450 140 Q N 1.248 121.006 119.800 -0.070 0.000 2.029 140 Q HA -0.315 4.027 4.340 0.003 0.000 0.209 140 Q C 2.347 178.284 176.000 -0.105 0.000 0.999 140 Q CA 2.888 58.636 55.803 -0.092 0.000 0.857 140 Q CB -0.372 28.321 28.738 -0.075 0.000 0.926 140 Q HN 0.906 nan 8.270 nan 0.000 0.415 141 Q N -1.765 117.955 119.800 -0.134 0.000 2.311 141 Q HA -0.056 4.286 4.340 0.003 0.000 0.203 141 Q C 1.522 177.465 176.000 -0.095 0.000 0.954 141 Q CA 0.829 56.584 55.803 -0.080 0.000 0.885 141 Q CB 0.032 28.744 28.738 -0.043 0.000 0.963 141 Q HN 0.304 nan 8.270 nan 0.000 0.471 142 M N 0.495 119.918 119.600 -0.294 0.000 2.461 142 M HA 0.326 4.808 4.480 0.003 0.000 0.255 142 M C 0.683 176.761 176.300 -0.370 0.000 1.137 142 M CA -0.089 55.010 55.300 -0.335 0.000 1.086 142 M CB -0.103 32.242 32.600 -0.424 0.000 1.356 142 M HN 0.177 nan 8.290 nan 0.000 0.487 143 A N 3.147 125.727 122.820 -0.400 0.000 2.511 143 A HA 0.258 4.579 4.320 0.003 0.000 0.242 143 A C -1.456 175.685 177.584 -0.739 0.000 1.069 143 A CA -0.665 50.902 52.037 -0.783 0.000 0.763 143 A CB -0.438 18.243 19.000 -0.532 0.000 1.001 143 A HN 0.190 nan 8.150 nan 0.000 0.498 144 P HA 0.248 nan 4.420 nan 0.000 0.255 144 P C -0.170 177.002 177.300 -0.214 0.000 1.357 144 P CA 0.995 63.741 63.100 -0.589 0.000 0.839 144 P CB -0.009 31.259 31.700 -0.720 0.000 1.356 145 A N -0.297 122.400 122.820 -0.205 0.000 2.520 145 A HA 0.475 4.796 4.320 0.003 0.000 0.298 145 A C 1.194 178.503 177.584 -0.457 0.000 1.051 145 A CA -0.174 51.749 52.037 -0.188 0.000 0.690 145 A CB 0.855 19.814 19.000 -0.069 0.000 1.281 145 A HN -0.038 nan 8.150 nan 0.000 0.402 146 S N 0.792 116.031 115.700 -0.768 0.000 2.382 146 S HA -0.197 4.274 4.470 0.003 0.000 0.228 146 S C 1.758 176.140 174.600 -0.364 0.000 1.027 146 S CA 2.287 60.006 58.200 -0.802 0.000 0.991 146 S CB -1.116 61.696 63.200 -0.647 0.000 0.823 146 S HN 1.470 nan 8.310 nan 0.000 0.469 147 T N 1.317 115.748 114.554 -0.204 0.000 2.788 147 T HA 0.052 4.403 4.350 0.003 0.000 0.268 147 T C 1.811 176.557 174.700 0.077 0.000 1.044 147 T CA 1.212 63.299 62.100 -0.021 0.000 1.139 147 T CB -0.833 68.098 68.868 0.105 0.000 0.867 147 T HN 0.458 nan 8.240 nan 0.000 0.454 148 I N 1.379 121.935 120.570 -0.024 0.000 2.202 148 I HA -0.130 4.041 4.170 0.003 0.000 0.242 148 I C 2.973 178.863 176.117 -0.379 0.000 1.091 148 I CA 1.162 62.278 61.300 -0.307 0.000 1.368 148 I CB -0.529 37.173 38.000 -0.495 0.000 1.058 148 I HN 0.228 nan 8.210 nan 0.000 0.410 149 S N 0.664 116.199 115.700 -0.275 0.000 2.383 149 S HA -0.180 4.292 4.470 0.003 0.000 0.229 149 S C 1.687 176.151 174.600 -0.227 0.000 1.030 149 S CA 1.530 59.611 58.200 -0.198 0.000 1.002 149 S CB -0.630 62.552 63.200 -0.030 0.000 0.829 149 S HN 0.472 nan 8.310 nan 0.000 0.467 150 N N 0.360 118.924 118.700 -0.226 0.000 2.069 150 N HA -0.127 4.615 4.740 0.003 0.000 0.191 150 N C 1.797 177.141 175.510 -0.277 0.000 1.031 150 N CA 1.502 54.433 53.050 -0.197 0.000 0.852 150 N CB -0.305 38.100 38.487 -0.136 0.000 1.018 150 N HN 0.378 nan 8.380 nan 0.000 0.423 151 C N 0.517 119.554 119.300 -0.438 0.000 2.413 151 C HA -0.117 4.345 4.460 0.003 0.000 0.277 151 C C 3.039 177.624 174.990 -0.675 0.000 1.265 151 C CA 0.150 58.700 59.018 -0.780 0.000 1.752 151 C CB -1.139 25.534 27.740 -1.779 0.000 1.998 151 C HN 0.614 nan 8.230 nan 0.000 0.489 152 C N 0.712 119.682 119.300 -0.550 0.000 2.429 152 C HA -0.086 4.375 4.460 0.003 0.000 0.277 152 C C 2.493 177.375 174.990 -0.180 0.000 1.262 152 C CA 0.828 59.705 59.018 -0.234 0.000 1.733 152 C CB -1.348 26.307 27.740 -0.142 0.000 2.010 152 C HN 0.579 nan 8.230 nan 0.000 0.483 153 I N 1.039 121.493 120.570 -0.193 0.000 2.151 153 I HA -0.261 3.911 4.170 0.003 0.000 0.243 153 I C 2.369 178.350 176.117 -0.227 0.000 1.080 153 I CA 1.740 62.937 61.300 -0.172 0.000 1.339 153 I CB -0.489 37.418 38.000 -0.154 0.000 1.039 153 I HN 0.340 nan 8.210 nan 0.000 0.409 154 L N -0.135 120.916 121.223 -0.286 0.000 2.093 154 L HA -0.209 4.133 4.340 0.003 0.000 0.208 154 L C 2.660 179.424 176.870 -0.177 0.000 1.085 154 L CA 1.191 55.789 54.840 -0.404 0.000 0.755 154 L CB -0.677 41.140 42.059 -0.405 0.000 0.904 154 L HN 0.357 nan 8.230 nan 0.000 0.435 155 Q N 0.021 119.735 119.800 -0.145 0.000 2.124 155 Q HA -0.186 4.156 4.340 0.003 0.000 0.202 155 Q C 2.050 177.885 176.000 -0.276 0.000 0.977 155 Q CA 2.122 57.764 55.803 -0.269 0.000 0.850 155 Q CB 0.035 28.604 28.738 -0.282 0.000 0.901 155 Q HN 0.428 nan 8.270 nan 0.000 0.429 156 T N 0.604 115.041 114.554 -0.195 0.000 2.708 156 T HA -0.142 4.210 4.350 0.003 0.000 0.266 156 T C 1.796 176.401 174.700 -0.158 0.000 1.037 156 T CA 1.260 63.260 62.100 -0.167 0.000 1.146 156 T CB -0.431 68.366 68.868 -0.119 0.000 0.865 156 T HN 0.480 nan 8.240 nan 0.000 0.435 157 A N 2.172 124.908 122.820 -0.140 0.000 1.883 157 A HA -0.190 4.132 4.320 0.003 0.000 0.217 157 A C 2.123 179.666 177.584 -0.069 0.000 1.186 157 A CA 1.889 53.876 52.037 -0.083 0.000 0.624 157 A CB -0.727 18.215 19.000 -0.098 0.000 0.822 157 A HN 0.366 nan 8.150 nan 0.000 0.444 158 D N -0.134 120.219 120.400 -0.079 0.000 2.144 158 D HA -0.076 4.566 4.640 0.003 0.000 0.199 158 D C 2.286 178.177 176.300 -0.681 0.000 0.984 158 D CA 1.489 55.371 54.000 -0.197 0.000 0.834 158 D CB -0.427 40.367 40.800 -0.009 0.000 0.955 158 D HN 0.382 nan 8.370 nan 0.000 0.465 159 S N 0.640 115.946 115.700 -0.656 0.000 2.370 159 S HA -0.153 4.319 4.470 0.003 0.000 0.226 159 S C 1.848 176.285 174.600 -0.271 0.000 1.033 159 S CA 0.496 58.314 58.200 -0.636 0.000 1.011 159 S CB -0.266 62.715 63.200 -0.364 0.000 0.852 159 S HN 0.181 nan 8.310 nan 0.000 0.457 160 L N 2.270 123.398 121.223 -0.158 0.000 2.083 160 L HA 0.016 4.357 4.340 0.003 0.000 0.209 160 L C 2.271 179.116 176.870 -0.042 0.000 1.083 160 L CA 1.666 56.484 54.840 -0.037 0.000 0.752 160 L CB -0.663 41.388 42.059 -0.013 0.000 0.899 160 L HN 0.163 nan 8.230 nan 0.000 0.433 161 R N -1.297 119.141 120.500 -0.103 0.000 2.083 161 R HA -0.232 4.110 4.340 0.003 0.000 0.237 161 R C 2.075 178.270 176.300 -0.174 0.000 1.137 161 R CA 2.272 58.288 56.100 -0.139 0.000 0.951 161 R CB -0.491 29.775 30.300 -0.058 0.000 0.851 161 R HN 0.478 nan 8.270 nan 0.000 0.434 162 W N 0.723 121.890 121.300 -0.222 0.000 2.418 162 W HA -0.094 4.567 4.660 0.002 0.000 0.292 162 W C 1.979 178.559 176.519 0.101 0.000 1.213 162 W CA 0.040 57.289 57.345 -0.160 0.000 1.283 162 W CB -1.253 27.880 29.460 -0.545 0.000 1.119 162 W HN 0.204 nan 8.180 nan 0.000 0.542 163 L N 0.945 122.381 121.223 0.355 0.000 2.013 163 L HA -0.199 4.142 4.340 0.003 0.000 0.212 163 L C 2.039 179.032 176.870 0.205 0.000 1.073 163 L CA 2.679 57.707 54.840 0.313 0.000 0.753 163 L CB -1.384 40.789 42.059 0.190 0.000 0.890 163 L HN -0.136 nan 8.230 nan 0.000 0.432 164 T N -1.052 113.580 114.554 0.131 0.000 2.777 164 T HA -0.145 4.207 4.350 0.003 0.000 0.266 164 T C 1.755 176.614 174.700 0.267 0.000 1.040 164 T CA 1.424 63.602 62.100 0.129 0.000 1.141 164 T CB -0.507 68.395 68.868 0.057 0.000 0.868 164 T HN 0.476 nan 8.240 nan 0.000 0.444 165 H N 1.410 120.680 119.070 0.333 0.000 2.319 165 H HA -0.055 4.503 4.556 0.002 0.000 0.297 165 H C 2.594 178.159 175.328 0.395 0.000 1.097 165 H CA 1.775 58.078 56.048 0.427 0.000 1.285 165 H CB -1.023 29.003 29.762 0.440 0.000 1.368 165 H HN 0.341 nan 8.280 nan 0.000 0.495 166 T N 0.975 115.811 114.554 0.469 0.000 2.777 166 T HA -0.046 4.306 4.350 0.003 0.000 0.266 166 T C 2.372 177.185 174.700 0.188 0.000 1.040 166 T CA 1.233 63.496 62.100 0.272 0.000 1.141 166 T CB -0.470 68.460 68.868 0.103 0.000 0.868 166 T HN 0.458 nan 8.240 nan 0.000 0.444 167 A N 0.873 123.791 122.820 0.162 0.000 1.873 167 A HA -0.165 4.156 4.320 0.003 0.000 0.218 167 A C 2.102 179.780 177.584 0.157 0.000 1.193 167 A CA 1.849 53.951 52.037 0.109 0.000 0.629 167 A CB -1.260 17.787 19.000 0.078 0.000 0.826 167 A HN 0.564 nan 8.150 nan 0.000 0.447 168 Y N 0.119 120.487 120.300 0.114 0.000 2.128 168 Y HA -0.241 4.310 4.550 0.002 0.000 0.284 168 Y C 2.625 178.535 175.900 0.016 0.000 1.154 168 Y CA 2.318 60.464 58.100 0.077 0.000 1.149 168 Y CB -0.064 38.443 38.460 0.079 0.000 0.976 168 Y HN 0.145 nan 8.280 nan 0.000 0.505 169 R N -0.572 120.019 120.500 0.153 0.000 2.119 169 R HA -0.063 4.279 4.340 0.003 0.000 0.222 169 R C 2.165 178.520 176.300 0.092 0.000 1.088 169 R CA 1.439 57.572 56.100 0.056 0.000 0.984 169 R CB -1.100 29.301 30.300 0.169 0.000 0.884 169 R HN 0.359 nan 8.270 nan 0.000 0.447 170 T N 0.140 114.797 114.554 0.172 0.000 2.622 170 T HA -0.211 4.141 4.350 0.003 0.000 0.266 170 T C 1.673 176.402 174.700 0.047 0.000 1.047 170 T CA 2.061 64.237 62.100 0.128 0.000 1.159 170 T CB -0.495 68.434 68.868 0.101 0.000 0.863 170 T HN 0.441 nan 8.240 nan 0.000 0.422 171 H N 1.114 120.144 119.070 -0.067 0.000 2.289 171 H HA -0.082 4.476 4.556 0.003 0.000 0.296 171 H C 2.347 177.586 175.328 -0.149 0.000 1.091 171 H CA 2.375 58.350 56.048 -0.121 0.000 1.274 171 H CB -0.323 29.327 29.762 -0.187 0.000 1.364 171 H HN 0.496 nan 8.280 nan 0.000 0.490 172 E N 0.009 119.981 120.200 -0.380 0.000 2.038 172 E HA -0.176 4.176 4.350 0.003 0.000 0.195 172 E C 2.462 178.929 176.600 -0.221 0.000 1.000 172 E CA 1.251 57.421 56.400 -0.383 0.000 0.803 172 E CB -0.263 29.252 29.700 -0.309 0.000 0.750 172 E HN 0.540 nan 8.360 nan 0.000 0.448 173 L N 0.880 122.047 121.223 -0.093 0.000 2.129 173 L HA -0.198 4.144 4.340 0.003 0.000 0.212 173 L C 2.650 179.535 176.870 0.025 0.000 1.087 173 L CA 1.664 56.523 54.840 0.031 0.000 0.757 173 L CB -0.454 41.652 42.059 0.078 0.000 0.896 173 L HN 0.325 nan 8.230 nan 0.000 0.434 174 S N -0.829 114.827 115.700 -0.072 0.000 2.481 174 S HA -0.085 4.387 4.470 0.003 0.000 0.231 174 S C 1.839 176.369 174.600 -0.117 0.000 0.996 174 S CA 0.365 58.535 58.200 -0.050 0.000 0.942 174 S CB -0.326 62.844 63.200 -0.049 0.000 0.768 174 S HN 0.407 nan 8.310 nan 0.000 0.520 175 L N 0.945 122.035 121.223 -0.223 0.000 2.093 175 L HA -0.049 4.293 4.340 0.003 0.000 0.208 175 L C 2.749 179.507 176.870 -0.186 0.000 1.085 175 L CA 1.491 56.205 54.840 -0.211 0.000 0.755 175 L CB -1.016 40.892 42.059 -0.253 0.000 0.904 175 L HN 0.385 nan 8.230 nan 0.000 0.435 176 T N -2.048 112.369 114.554 -0.228 0.000 2.937 176 T HA -0.046 4.305 4.350 0.003 0.000 0.260 176 T C -0.021 174.321 174.700 -0.597 0.000 1.051 176 T CA 0.877 62.710 62.100 -0.445 0.000 1.141 176 T CB -0.039 68.487 68.868 -0.570 0.000 0.879 176 T HN 0.139 nan 8.240 nan 0.000 0.459 177 Y N 1.294 121.556 120.300 -0.063 0.000 2.748 177 Y HA 0.306 4.857 4.550 0.003 0.000 0.359 177 Y C -1.993 173.878 175.900 -0.048 0.000 1.030 177 Y CA -2.406 55.657 58.100 -0.061 0.000 1.169 177 Y CB 1.379 39.782 38.460 -0.095 0.000 1.127 177 Y HN 0.056 nan 8.280 nan 0.000 0.644 178 P HA -0.028 nan 4.420 nan 0.000 0.237 178 P C -0.048 177.285 177.300 0.055 0.000 1.178 178 P CA 1.054 64.172 63.100 0.031 0.000 0.766 178 P CB 0.575 32.275 31.700 -0.000 0.000 0.876 179 D N -0.507 119.944 120.400 0.084 0.000 2.501 179 D HA 0.244 4.886 4.640 0.003 0.000 0.226 179 D C 1.198 177.574 176.300 0.127 0.000 1.198 179 D CA -0.113 53.939 54.000 0.087 0.000 0.830 179 D CB 0.365 41.216 40.800 0.085 0.000 1.014 179 D HN 0.113 nan 8.370 nan 0.000 0.496 180 A N -0.180 122.716 122.820 0.127 0.000 2.348 180 A HA 0.515 4.837 4.320 0.003 0.000 0.224 180 A C 1.674 179.326 177.584 0.114 0.000 1.227 180 A CA 0.487 52.621 52.037 0.161 0.000 0.885 180 A CB 0.170 19.208 19.000 0.063 0.000 0.933 180 A HN 0.192 nan 8.150 nan 0.000 0.506 181 G N -0.657 108.190 108.800 0.079 0.000 2.143 181 G HA2 -0.205 3.756 3.960 0.003 0.000 0.249 181 G HA3 -0.205 3.756 3.960 0.003 0.000 0.249 181 G C 0.058 175.022 174.900 0.107 0.000 0.981 181 G CA 0.182 45.328 45.100 0.077 0.000 0.665 181 G HN 0.431 nan 8.290 nan 0.000 0.528 182 L N 0.333 121.609 121.223 0.088 0.000 2.418 182 L HA 0.451 4.793 4.340 0.003 0.000 0.274 182 L C 1.734 178.650 176.870 0.076 0.000 1.135 182 L CA 1.284 56.174 54.840 0.083 0.000 0.870 182 L CB 0.700 42.799 42.059 0.067 0.000 1.154 182 L HN 1.030 nan 8.230 nan 0.000 0.462 183 G N 2.437 111.283 108.800 0.076 0.000 2.143 183 G HA2 -0.257 3.704 3.960 0.003 0.000 0.249 183 G HA3 -0.257 3.704 3.960 0.003 0.000 0.249 183 G C 0.564 175.506 174.900 0.069 0.000 0.981 183 G CA 0.534 45.672 45.100 0.064 0.000 0.665 183 G HN 0.737 nan 8.290 nan 0.000 0.528 184 E N -2.141 118.115 120.200 0.093 0.000 2.441 184 E HA 0.189 4.541 4.350 0.003 0.000 0.207 184 E C 1.456 178.147 176.600 0.152 0.000 0.803 184 E CA 0.220 56.681 56.400 0.103 0.000 1.240 184 E CB 0.287 30.043 29.700 0.093 0.000 1.233 184 E HN 0.384 nan 8.360 nan 0.000 0.590 185 H N 0.601 119.693 119.070 0.037 0.000 2.652 185 H HA 0.205 4.762 4.556 0.002 0.000 0.274 185 H C 1.013 176.353 175.328 0.020 0.000 1.021 185 H CA 0.411 56.477 56.048 0.030 0.000 1.187 185 H CB 0.542 30.326 29.762 0.036 0.000 1.505 185 H HN -0.019 nan 8.280 nan 0.000 0.530 186 E N 0.168 120.372 120.200 0.007 0.000 2.106 186 E HA -0.105 4.247 4.350 0.003 0.000 0.192 186 E C 2.136 178.621 176.600 -0.191 0.000 0.984 186 E CA 0.786 57.155 56.400 -0.052 0.000 0.806 186 E CB 0.045 29.790 29.700 0.076 0.000 0.750 186 E HN 0.325 nan 8.360 nan 0.000 0.458 187 R N 0.811 121.224 120.500 -0.146 0.000 2.073 187 R HA -0.205 4.136 4.340 0.003 0.000 0.234 187 R C 2.243 178.359 176.300 -0.306 0.000 1.134 187 R CA 1.807 57.688 56.100 -0.364 0.000 0.952 187 R CB -0.107 30.116 30.300 -0.128 0.000 0.850 187 R HN 0.204 nan 8.270 nan 0.000 0.433 188 E N 0.282 120.306 120.200 -0.293 0.000 2.085 188 E HA -0.215 4.136 4.350 0.003 0.000 0.194 188 E C 2.003 178.411 176.600 -0.320 0.000 0.994 188 E CA 1.425 57.634 56.400 -0.319 0.000 0.801 188 E CB -0.081 29.364 29.700 -0.425 0.000 0.743 188 E HN 0.395 nan 8.360 nan 0.000 0.453 189 L N 0.124 121.116 121.223 -0.384 0.000 2.027 189 L HA -0.157 4.185 4.340 0.003 0.000 0.206 189 L C 2.538 179.342 176.870 -0.111 0.000 1.074 189 L CA 1.319 56.063 54.840 -0.160 0.000 0.745 189 L CB -0.722 41.281 42.059 -0.093 0.000 0.898 189 L HN 0.455 nan 8.230 nan 0.000 0.433 190 W N 1.649 122.619 121.300 -0.550 0.000 2.321 190 W HA -0.241 4.421 4.660 0.003 0.000 0.306 190 W C 1.994 178.360 176.519 -0.255 0.000 1.217 190 W CA 1.960 58.983 57.345 -0.537 0.000 1.257 190 W CB 0.068 28.997 29.460 -0.885 0.000 1.145 190 W HN 0.269 nan 8.180 nan 0.000 0.509 191 E N -0.575 119.471 120.200 -0.257 0.000 2.170 191 E HA -0.134 4.218 4.350 0.003 0.000 0.191 191 E C 1.962 178.454 176.600 -0.179 0.000 0.981 191 E CA 0.734 56.977 56.400 -0.260 0.000 0.830 191 E CB 0.091 29.694 29.700 -0.161 0.000 0.775 191 E HN 0.038 nan 8.360 nan 0.000 0.470 192 K N 0.318 120.649 120.400 -0.115 0.000 2.474 192 K HA 0.127 4.448 4.320 0.003 0.000 0.202 192 K C 0.333 176.928 176.600 -0.008 0.000 1.248 192 K CA 0.106 56.357 56.287 -0.059 0.000 0.946 192 K CB 0.589 33.063 32.500 -0.043 0.000 1.102 192 K HN -0.077 nan 8.250 nan 0.000 0.541 193 E N 2.610 122.842 120.200 0.052 0.000 2.289 193 E HA 0.106 4.457 4.350 0.003 0.000 0.278 193 E C -2.015 174.631 176.600 0.075 0.000 1.032 193 E CA -2.120 54.347 56.400 0.112 0.000 0.854 193 E CB 1.442 31.296 29.700 0.255 0.000 1.046 193 E HN -0.189 nan 8.360 nan 0.000 0.409 194 P HA -0.133 nan 4.420 nan 0.000 0.216 194 P C 1.024 178.296 177.300 -0.047 0.000 1.153 194 P CA 1.765 64.852 63.100 -0.022 0.000 0.858 194 P CB 0.142 31.823 31.700 -0.033 0.000 0.789 195 G N -2.180 106.560 108.800 -0.100 0.000 2.470 195 G HA2 -0.213 3.748 3.960 0.003 0.000 0.220 195 G HA3 -0.213 3.748 3.960 0.003 0.000 0.220 195 G C 0.896 175.630 174.900 -0.278 0.000 1.121 195 G CA 0.307 45.262 45.100 -0.243 0.000 0.766 195 G HN 0.320 nan 8.290 nan 0.000 0.553 196 W N -0.381 120.928 121.300 0.015 0.000 3.114 196 W HA 0.257 4.919 4.660 0.003 0.000 0.279 196 W C 2.372 178.770 176.519 -0.201 0.000 1.277 196 W CA -0.354 56.986 57.345 -0.008 0.000 1.630 196 W CB 0.521 29.992 29.460 0.019 0.000 1.087 196 W HN 0.040 nan 8.180 nan 0.000 0.637 197 Q N -0.098 119.697 119.800 -0.009 0.000 2.172 197 Q HA -0.013 4.329 4.340 0.003 0.000 0.200 197 Q C 2.337 178.278 176.000 -0.097 0.000 0.964 197 Q CA 1.602 57.338 55.803 -0.112 0.000 0.855 197 Q CB -1.198 27.485 28.738 -0.092 0.000 0.918 197 Q HN 0.399 nan 8.270 nan 0.000 0.444 198 G N 0.781 109.555 108.800 -0.043 0.000 2.421 198 G HA2 -0.190 3.771 3.960 0.003 0.000 0.216 198 G HA3 -0.190 3.771 3.960 0.003 0.000 0.216 198 G C 1.550 176.453 174.900 0.005 0.000 1.171 198 G CA 0.519 45.608 45.100 -0.018 0.000 0.775 198 G HN 0.281 nan 8.290 nan 0.000 0.543 199 L N -0.357 120.890 121.223 0.040 0.000 2.056 199 L HA 0.011 4.353 4.340 0.003 0.000 0.207 199 L C 2.924 179.822 176.870 0.048 0.000 1.078 199 L CA 1.264 56.178 54.840 0.123 0.000 0.749 199 L CB -0.347 41.902 42.059 0.318 0.000 0.901 199 L HN 0.161 nan 8.230 nan 0.000 0.433 200 R N 0.231 120.554 120.500 -0.295 0.000 2.081 200 R HA -0.218 4.123 4.340 0.003 0.000 0.235 200 R C 2.290 178.490 176.300 -0.167 0.000 1.131 200 R CA 1.745 57.520 56.100 -0.541 0.000 0.960 200 R CB -0.138 29.512 30.300 -1.083 0.000 0.856 200 R HN 0.354 nan 8.270 nan 0.000 0.436 201 E N 0.210 120.334 120.200 -0.127 0.000 2.077 201 E HA -0.227 4.125 4.350 0.003 0.000 0.193 201 E C 1.984 178.601 176.600 0.029 0.000 0.989 201 E CA 1.236 57.605 56.400 -0.052 0.000 0.800 201 E CB -0.081 29.586 29.700 -0.055 0.000 0.746 201 E HN 0.284 nan 8.360 nan 0.000 0.452 202 L N 0.524 121.787 121.223 0.066 0.000 2.012 202 L HA -0.206 4.135 4.340 0.003 0.000 0.210 202 L C 2.200 179.173 176.870 0.171 0.000 1.073 202 L CA 1.765 56.697 54.840 0.154 0.000 0.748 202 L CB -0.303 41.845 42.059 0.147 0.000 0.891 202 L HN 0.210 nan 8.230 nan 0.000 0.431 203 M N -0.893 118.797 119.600 0.150 0.000 2.236 203 M HA -0.081 4.401 4.480 0.003 0.000 0.266 203 M C 2.173 178.536 176.300 0.105 0.000 1.070 203 M CA 1.259 56.647 55.300 0.146 0.000 1.137 203 M CB -1.157 31.596 32.600 0.255 0.000 1.378 203 M HN 0.345 nan 8.290 nan 0.000 0.426 204 E N 0.510 120.770 120.200 0.099 0.000 2.085 204 E HA -0.198 4.154 4.350 0.003 0.000 0.194 204 E C 2.045 178.662 176.600 0.028 0.000 0.994 204 E CA 1.218 57.652 56.400 0.057 0.000 0.801 204 E CB -0.063 29.657 29.700 0.034 0.000 0.743 204 E HN 0.517 nan 8.360 nan 0.000 0.453 205 K N 0.492 120.938 120.400 0.076 0.000 2.062 205 K HA -0.129 4.192 4.320 0.003 0.000 0.205 205 K C 2.330 179.043 176.600 0.188 0.000 1.051 205 K CA 0.772 57.136 56.287 0.129 0.000 0.941 205 K CB -0.058 32.542 32.500 0.167 0.000 0.719 205 K HN -0.010 nan 8.250 nan 0.000 0.440 206 Q N 1.356 121.241 119.800 0.142 0.000 2.096 206 Q HA -0.127 4.214 4.340 0.003 0.000 0.204 206 Q C 1.937 177.770 176.000 -0.277 0.000 0.982 206 Q CA 1.489 57.143 55.803 -0.250 0.000 0.850 206 Q CB -0.142 28.392 28.738 -0.340 0.000 0.901 206 Q HN 0.358 nan 8.270 nan 0.000 0.422 207 L N 0.456 121.570 121.223 -0.182 0.000 2.456 207 L HA -0.095 4.246 4.340 0.003 0.000 0.224 207 L C 1.619 178.229 176.870 -0.433 0.000 1.148 207 L CA 1.439 56.143 54.840 -0.227 0.000 0.825 207 L CB -0.152 41.852 42.059 -0.092 0.000 0.937 207 L HN 0.252 nan 8.230 nan 0.000 0.450 208 T N -4.186 110.057 114.554 -0.517 0.000 3.182 208 T HA 0.417 4.768 4.350 0.003 0.000 0.277 208 T C 0.490 174.522 174.700 -1.114 0.000 1.013 208 T CA -0.107 61.399 62.100 -0.991 0.000 0.900 208 T CB 0.353 68.960 68.868 -0.434 0.000 1.098 208 T HN 0.106 nan 8.240 nan 0.000 0.543 209 A N 1.057 123.431 122.820 -0.743 0.000 2.391 209 A HA 0.664 4.985 4.320 0.003 0.000 0.316 209 A C 0.231 177.464 177.584 -0.585 0.000 1.381 209 A CA -0.610 51.119 52.037 -0.513 0.000 0.998 209 A CB -0.514 18.320 19.000 -0.275 0.000 1.147 209 A HN 0.359 nan 8.150 nan 0.000 0.545 210 F N 0.589 120.304 119.950 -0.390 0.000 2.698 210 F HA 0.069 4.597 4.527 0.002 0.000 0.295 210 F C 1.278 176.864 175.800 -0.357 0.000 1.124 210 F CA -0.401 57.228 58.000 -0.619 0.000 1.426 210 F CB 0.064 38.214 39.000 -1.417 0.000 1.120 210 F HN 0.565 nan 8.300 nan 0.000 0.583 211 D N 1.354 121.753 120.400 -0.002 0.000 2.450 211 D HA -0.146 4.495 4.640 0.003 0.000 0.247 211 D C 1.348 177.663 176.300 0.026 0.000 1.162 211 D CA -0.012 54.075 54.000 0.146 0.000 0.879 211 D CB 0.580 41.429 40.800 0.081 0.000 1.163 211 D HN 0.440 nan 8.370 nan 0.000 0.472 212 W N 4.524 125.836 121.300 0.021 0.000 2.363 212 W HA -0.081 4.581 4.660 0.003 0.000 0.296 212 W C 1.138 177.600 176.519 -0.095 0.000 1.212 212 W CA 0.911 58.217 57.345 -0.065 0.000 1.260 212 W CB -0.997 28.373 29.460 -0.149 0.000 1.131 212 W HN 0.450 nan 8.180 nan 0.000 0.530 213 G N 1.167 109.196 108.800 -1.286 0.000 2.404 213 G HA2 -0.342 3.620 3.960 0.003 0.000 0.215 213 G HA3 -0.342 3.620 3.960 0.003 0.000 0.215 213 G C 1.527 175.770 174.900 -1.095 0.000 1.174 213 G CA 1.235 45.513 45.100 -1.370 0.000 0.780 213 G HN 0.476 nan 8.290 nan 0.000 0.537 214 E N 0.391 119.665 120.200 -1.544 0.000 2.077 214 E HA -0.055 4.296 4.350 0.003 0.000 0.193 214 E C 2.785 178.843 176.600 -0.905 0.000 0.989 214 E CA 0.970 56.313 56.400 -1.761 0.000 0.800 214 E CB -0.231 28.615 29.700 -1.425 0.000 0.746 214 E HN 0.333 nan 8.360 nan 0.000 0.452 215 A N 0.742 123.243 122.820 -0.532 0.000 1.883 215 A HA -0.212 4.109 4.320 0.003 0.000 0.217 215 A C 2.022 179.457 177.584 -0.248 0.000 1.186 215 A CA 1.579 53.442 52.037 -0.291 0.000 0.624 215 A CB -0.960 18.083 19.000 0.072 0.000 0.822 215 A HN 0.542 nan 8.150 nan 0.000 0.444 216 F N 0.672 120.438 119.950 -0.307 0.000 2.102 216 F HA -0.118 4.411 4.527 0.002 0.000 0.298 216 F C 2.167 177.813 175.800 -0.257 0.000 1.105 216 F CA 1.928 59.813 58.000 -0.192 0.000 1.239 216 F CB -0.526 38.389 39.000 -0.140 0.000 0.991 216 F HN 0.016 nan 8.300 nan 0.000 0.474 217 V N 0.680 120.241 119.914 -0.587 0.000 2.307 217 V HA -0.271 3.851 4.120 0.003 0.000 0.245 217 V C 2.737 178.503 176.094 -0.547 0.000 1.045 217 V CA 2.027 63.977 62.300 -0.584 0.000 1.024 217 V CB -1.089 30.644 31.823 -0.150 0.000 0.651 217 V HN 0.592 nan 8.190 nan 0.000 0.449 218 S N 0.466 115.764 115.700 -0.671 0.000 2.359 218 S HA -0.227 4.245 4.470 0.003 0.000 0.224 218 S C 1.964 176.222 174.600 -0.570 0.000 1.035 218 S CA 1.878 59.565 58.200 -0.854 0.000 1.018 218 S CB -0.689 61.479 63.200 -1.720 0.000 0.876 218 S HN 0.389 nan 8.310 nan 0.000 0.448 219 L N 2.134 123.063 121.223 -0.491 0.000 2.023 219 L HA 0.133 4.475 4.340 0.003 0.000 0.205 219 L C 1.738 178.447 176.870 -0.268 0.000 1.073 219 L CA 1.962 56.617 54.840 -0.308 0.000 0.745 219 L CB -0.897 41.044 42.059 -0.197 0.000 0.900 219 L HN 0.178 nan 8.230 nan 0.000 0.435 220 N N -1.283 117.174 118.700 -0.406 0.000 2.405 220 N HA 0.105 4.847 4.740 0.003 0.000 0.175 220 N C 1.439 176.719 175.510 -0.384 0.000 1.051 220 N CA 0.871 53.680 53.050 -0.402 0.000 0.899 220 N CB 0.111 38.257 38.487 -0.569 0.000 1.000 220 N HN 0.324 nan 8.380 nan 0.000 0.451 221 L N -0.955 120.006 121.223 -0.436 0.000 2.590 221 L HA 0.267 4.609 4.340 0.003 0.000 0.227 221 L C 0.915 177.696 176.870 -0.148 0.000 1.099 221 L CA 0.134 54.806 54.840 -0.280 0.000 0.872 221 L CB 0.470 42.349 42.059 -0.300 0.000 1.088 221 L HN -0.055 nan 8.230 nan 0.000 0.479 222 V N -2.015 117.808 119.914 -0.151 0.000 3.278 222 V HA 0.036 4.158 4.120 0.003 0.000 0.215 222 V C 2.002 178.079 176.094 -0.028 0.000 1.287 222 V CA 0.314 62.581 62.300 -0.055 0.000 1.302 222 V CB 0.799 32.620 31.823 -0.002 0.000 1.228 222 V HN -0.060 nan 8.190 nan 0.000 0.523 223 V N 0.591 120.468 119.914 -0.062 0.000 2.261 223 V HA -0.261 3.860 4.120 0.003 0.000 0.246 223 V C 2.402 178.511 176.094 0.025 0.000 1.047 223 V CA 2.403 64.696 62.300 -0.011 0.000 1.015 223 V CB -0.739 31.063 31.823 -0.036 0.000 0.642 223 V HN 0.474 nan 8.190 nan 0.000 0.446 224 K N -0.210 120.202 120.400 0.020 0.000 2.057 224 K HA -0.109 4.213 4.320 0.003 0.000 0.206 224 K C -0.065 176.604 176.600 0.116 0.000 1.050 224 K CA 1.703 58.055 56.287 0.107 0.000 0.935 224 K CB -1.179 31.397 32.500 0.126 0.000 0.715 224 K HN 0.454 nan 8.250 nan 0.000 0.439 225 P HA -0.177 nan 4.420 nan 0.000 0.217 225 P C 1.310 178.649 177.300 0.065 0.000 1.150 225 P CA 0.998 64.137 63.100 0.065 0.000 0.832 225 P CB 0.005 31.722 31.700 0.028 0.000 0.787 226 M N -0.526 119.101 119.600 0.046 0.000 2.117 226 M HA -0.140 4.342 4.480 0.003 0.000 0.262 226 M C 1.860 178.171 176.300 0.018 0.000 1.065 226 M CA 1.904 57.226 55.300 0.037 0.000 1.114 226 M CB -1.134 31.487 32.600 0.035 0.000 1.361 226 M HN -0.107 nan 8.290 nan 0.000 0.408 227 I N -0.310 120.267 120.570 0.011 0.000 2.163 227 I HA -0.303 3.868 4.170 0.003 0.000 0.243 227 I C 2.387 178.465 176.117 -0.064 0.000 1.085 227 I CA 1.122 62.369 61.300 -0.087 0.000 1.347 227 I CB -0.638 37.325 38.000 -0.062 0.000 1.044 227 I HN 0.089 nan 8.210 nan 0.000 0.408 228 V N 0.704 120.697 119.914 0.131 0.000 2.233 228 V HA -0.335 3.786 4.120 0.003 0.000 0.247 228 V C 2.539 178.738 176.094 0.175 0.000 1.050 228 V CA 2.341 64.806 62.300 0.275 0.000 1.010 228 V CB -0.649 31.313 31.823 0.233 0.000 0.637 228 V HN 0.502 nan 8.190 nan 0.000 0.444 229 E N -0.441 119.824 120.200 0.107 0.000 2.106 229 E HA -0.158 4.194 4.350 0.003 0.000 0.192 229 E C 1.979 178.627 176.600 0.080 0.000 0.984 229 E CA 1.610 58.061 56.400 0.085 0.000 0.806 229 E CB 0.084 29.822 29.700 0.064 0.000 0.750 229 E HN 0.586 nan 8.360 nan 0.000 0.458 230 S N -0.943 114.788 115.700 0.052 0.000 2.578 230 S HA 0.263 4.734 4.470 0.003 0.000 0.228 230 S C 1.408 176.032 174.600 0.040 0.000 1.022 230 S CA -0.395 57.840 58.200 0.058 0.000 0.967 230 S CB 0.650 63.877 63.200 0.046 0.000 0.914 230 S HN 0.200 nan 8.310 nan 0.000 0.515 231 I N -0.700 119.833 120.570 -0.062 0.000 3.534 231 I HA 0.154 4.325 4.170 0.003 0.000 0.251 231 I C 1.246 177.392 176.117 0.049 0.000 1.136 231 I CA 0.325 61.517 61.300 -0.180 0.000 1.475 231 I CB -0.167 37.508 38.000 -0.542 0.000 1.526 231 I HN 0.103 nan 8.210 nan 0.000 0.454 232 F N 2.282 122.276 119.950 0.074 0.000 2.069 232 F HA -0.195 4.334 4.527 0.002 0.000 0.298 232 F C 2.468 178.323 175.800 0.092 0.000 1.113 232 F CA 1.650 59.699 58.000 0.081 0.000 1.214 232 F CB -0.798 38.208 39.000 0.009 0.000 0.978 232 F HN -0.086 nan 8.300 nan 0.000 0.474 233 K N -0.735 119.829 120.400 0.273 0.000 2.062 233 K HA -0.092 4.229 4.320 0.003 0.000 0.205 233 K C -0.457 176.245 176.600 0.170 0.000 1.051 233 K CA 1.358 57.751 56.287 0.178 0.000 0.941 233 K CB -1.456 31.117 32.500 0.123 0.000 0.719 233 K HN 0.212 nan 8.250 nan 0.000 0.440 234 P HA -0.136 nan 4.420 nan 0.000 0.218 234 P C 1.172 178.613 177.300 0.234 0.000 1.149 234 P CA 1.021 64.232 63.100 0.185 0.000 0.817 234 P CB 0.098 31.914 31.700 0.193 0.000 0.785 235 L N -0.814 120.586 121.223 0.294 0.000 2.042 235 L HA -0.249 4.093 4.340 0.003 0.000 0.210 235 L C 2.641 179.693 176.870 0.303 0.000 1.076 235 L CA 1.666 56.715 54.840 0.349 0.000 0.749 235 L CB -0.828 41.478 42.059 0.411 0.000 0.893 235 L HN 0.032 nan 8.230 nan 0.000 0.432 236 Q N -0.793 119.152 119.800 0.242 0.000 2.077 236 Q HA -0.325 4.016 4.340 0.003 0.000 0.206 236 Q C 2.182 178.286 176.000 0.174 0.000 0.989 236 Q CA 2.064 57.975 55.803 0.180 0.000 0.853 236 Q CB -0.167 28.647 28.738 0.125 0.000 0.907 236 Q HN 0.379 nan 8.270 nan 0.000 0.418 237 Q N 0.443 120.341 119.800 0.162 0.000 2.050 237 Q HA -0.196 4.146 4.340 0.003 0.000 0.202 237 Q C 2.022 178.134 176.000 0.186 0.000 0.980 237 Q CA 1.573 57.473 55.803 0.161 0.000 0.840 237 Q CB -0.060 28.749 28.738 0.118 0.000 0.898 237 Q HN 0.253 nan 8.270 nan 0.000 0.424 238 Q N -0.251 119.656 119.800 0.178 0.000 2.135 238 Q HA -0.102 4.240 4.340 0.003 0.000 0.204 238 Q C 2.033 177.948 176.000 -0.141 0.000 0.981 238 Q CA 1.597 57.483 55.803 0.139 0.000 0.856 238 Q CB -0.683 28.254 28.738 0.331 0.000 0.902 238 Q HN 0.519 nan 8.270 nan 0.000 0.425 239 A N -0.106 122.671 122.820 -0.071 0.000 1.902 239 A HA -0.197 4.124 4.320 0.003 0.000 0.217 239 A C 1.909 179.311 177.584 -0.304 0.000 1.181 239 A CA 1.380 53.200 52.037 -0.361 0.000 0.623 239 A CB -1.119 17.899 19.000 0.030 0.000 0.818 239 A HN 0.524 nan 8.150 nan 0.000 0.443 240 W N 0.976 122.161 121.300 -0.191 0.000 2.335 240 W HA -0.176 4.485 4.660 0.003 0.000 0.311 240 W C 1.939 178.353 176.519 -0.176 0.000 1.213 240 W CA 1.974 59.233 57.345 -0.143 0.000 1.274 240 W CB -0.154 29.266 29.460 -0.067 0.000 1.148 240 W HN 0.485 nan 8.180 nan 0.000 0.498 241 E N -0.851 119.291 120.200 -0.097 0.000 2.401 241 E HA -0.176 4.176 4.350 0.003 0.000 0.199 241 E C 0.600 176.974 176.600 -0.378 0.000 1.023 241 E CA 0.924 57.194 56.400 -0.217 0.000 0.859 241 E CB -0.331 29.358 29.700 -0.019 0.000 0.780 241 E HN 0.430 nan 8.360 nan 0.000 0.523 242 N N 0.171 118.542 118.700 -0.548 0.000 2.291 242 N HA 0.055 4.797 4.740 0.003 0.000 0.244 242 N C -0.461 174.664 175.510 -0.641 0.000 1.216 242 N CA -0.136 52.526 53.050 -0.646 0.000 0.879 242 N CB 0.709 38.592 38.487 -1.007 0.000 1.167 242 N HN -0.057 nan 8.380 nan 0.000 0.515 243 N N 1.091 119.464 118.700 -0.545 0.000 2.741 243 N HA -0.223 4.519 4.740 0.003 0.000 0.250 243 N C -1.394 173.906 175.510 -0.350 0.000 1.115 243 N CA 0.639 53.441 53.050 -0.414 0.000 0.724 243 N CB -0.857 37.440 38.487 -0.318 0.000 1.090 243 N HN 0.350 nan 8.380 nan 0.000 0.558 244 D N -0.473 119.689 120.400 -0.397 0.000 2.428 244 D HA 0.276 4.918 4.640 0.003 0.000 0.221 244 D C 1.268 177.596 176.300 0.047 0.000 1.123 244 D CA 0.391 54.319 54.000 -0.120 0.000 0.869 244 D CB 0.434 41.115 40.800 -0.198 0.000 1.032 244 D HN 0.346 nan 8.370 nan 0.000 0.506 245 T N 0.885 115.601 114.554 0.270 0.000 3.044 245 T HA -0.043 4.308 4.350 0.003 0.000 0.250 245 T C 1.675 176.259 174.700 -0.192 0.000 1.081 245 T CA -0.106 62.065 62.100 0.118 0.000 1.040 245 T CB 0.100 69.119 68.868 0.252 0.000 0.962 245 T HN 0.254 nan 8.240 nan 0.000 0.506 246 L N 0.474 121.354 121.223 -0.573 0.000 2.127 246 L HA 0.398 4.740 4.340 0.003 0.000 0.203 246 L C 2.075 178.720 176.870 -0.375 0.000 1.080 246 L CA 1.108 55.371 54.840 -0.961 0.000 0.768 246 L CB -0.979 40.237 42.059 -1.405 0.000 0.924 246 L HN 0.244 nan 8.230 nan 0.000 0.444 247 L N 0.574 121.695 121.223 -0.169 0.000 2.042 247 L HA -0.054 4.288 4.340 0.003 0.000 0.210 247 L C -0.568 176.303 176.870 0.001 0.000 1.076 247 L CA 2.013 56.830 54.840 -0.037 0.000 0.749 247 L CB -1.720 40.377 42.059 0.064 0.000 0.893 247 L HN 0.189 nan 8.230 nan 0.000 0.432 248 P HA -0.143 nan 4.420 nan 0.000 0.217 248 P C 2.058 179.352 177.300 -0.011 0.000 1.150 248 P CA 1.390 64.510 63.100 0.032 0.000 0.832 248 P CB 0.017 31.761 31.700 0.073 0.000 0.787 249 L N -1.637 119.560 121.223 -0.043 0.000 2.056 249 L HA -0.139 4.203 4.340 0.003 0.000 0.207 249 L C 2.348 179.163 176.870 -0.091 0.000 1.078 249 L CA 0.920 55.736 54.840 -0.041 0.000 0.749 249 L CB -1.067 40.958 42.059 -0.057 0.000 0.901 249 L HN 0.001 nan 8.230 nan 0.000 0.433 250 L N 0.353 121.493 121.223 -0.139 0.000 2.012 250 L HA -0.212 4.130 4.340 0.003 0.000 0.210 250 L C 2.339 179.101 176.870 -0.179 0.000 1.073 250 L CA 1.825 56.561 54.840 -0.174 0.000 0.748 250 L CB -0.403 41.615 42.059 -0.068 0.000 0.891 250 L HN 0.086 nan 8.230 nan 0.000 0.431 251 I N -0.509 119.986 120.570 -0.124 0.000 2.286 251 I HA -0.277 3.895 4.170 0.003 0.000 0.248 251 I C 2.057 177.985 176.117 -0.314 0.000 1.115 251 I CA 1.229 62.383 61.300 -0.243 0.000 1.392 251 I CB -0.575 37.383 38.000 -0.071 0.000 1.065 251 I HN 0.292 nan 8.210 nan 0.000 0.418 252 D N 0.262 120.565 120.400 -0.162 0.000 2.133 252 D HA -0.206 4.435 4.640 0.003 0.000 0.195 252 D C 2.309 178.525 176.300 -0.139 0.000 0.997 252 D CA 1.597 55.521 54.000 -0.126 0.000 0.840 252 D CB -0.185 40.590 40.800 -0.042 0.000 0.947 252 D HN 0.164 nan 8.370 nan 0.000 0.452 253 S N -0.189 115.446 115.700 -0.107 0.000 2.368 253 S HA -0.168 4.303 4.470 0.003 0.000 0.224 253 S C 1.845 176.378 174.600 -0.113 0.000 1.029 253 S CA 1.178 59.344 58.200 -0.057 0.000 0.988 253 S CB -0.033 63.172 63.200 0.009 0.000 0.838 253 S HN 0.260 nan 8.310 nan 0.000 0.462 254 Q N 0.308 119.923 119.800 -0.308 0.000 2.124 254 Q HA 0.002 4.344 4.340 0.003 0.000 0.202 254 Q C 2.243 177.897 176.000 -0.576 0.000 0.977 254 Q CA 1.353 56.801 55.803 -0.591 0.000 0.850 254 Q CB -0.299 27.651 28.738 -1.315 0.000 0.901 254 Q HN 0.499 nan 8.270 nan 0.000 0.429 255 L N 0.757 121.629 121.223 -0.585 0.000 2.131 255 L HA -0.207 4.135 4.340 0.003 0.000 0.210 255 L C 2.513 179.298 176.870 -0.142 0.000 1.092 255 L CA 1.121 55.748 54.840 -0.356 0.000 0.759 255 L CB -0.330 41.560 42.059 -0.281 0.000 0.903 255 L HN 0.192 nan 8.230 nan 0.000 0.435 256 K N 0.198 120.533 120.400 -0.110 0.000 2.026 256 K HA -0.207 4.115 4.320 0.003 0.000 0.208 256 K C 1.678 178.259 176.600 -0.031 0.000 1.048 256 K CA 1.819 58.075 56.287 -0.052 0.000 0.929 256 K CB 0.005 32.479 32.500 -0.044 0.000 0.713 256 K HN 0.219 nan 8.250 nan 0.000 0.439 257 D N 0.581 120.991 120.400 0.017 0.000 2.106 257 D HA -0.205 4.436 4.640 0.003 0.000 0.191 257 D C 1.836 177.925 176.300 -0.352 0.000 0.997 257 D CA 1.654 55.644 54.000 -0.017 0.000 0.834 257 D CB -0.457 40.549 40.800 0.344 0.000 0.956 257 D HN 0.393 nan 8.370 nan 0.000 0.448 258 A N 0.711 123.521 122.820 -0.017 0.000 1.940 258 A HA -0.226 4.096 4.320 0.003 0.000 0.219 258 A C 2.136 179.722 177.584 0.003 0.000 1.176 258 A CA 1.951 54.037 52.037 0.083 0.000 0.631 258 A CB -0.446 18.708 19.000 0.256 0.000 0.814 258 A HN 0.136 nan 8.150 nan 0.000 0.446 259 E N 0.105 120.296 120.200 -0.015 0.000 2.107 259 E HA -0.136 4.215 4.350 0.003 0.000 0.191 259 E C 2.107 178.729 176.600 0.037 0.000 0.982 259 E CA 1.281 57.691 56.400 0.018 0.000 0.809 259 E CB -0.336 29.369 29.700 0.008 0.000 0.756 259 E HN 0.583 nan 8.360 nan 0.000 0.459 260 R N -0.757 119.754 120.500 0.019 0.000 2.091 260 R HA -0.162 4.180 4.340 0.003 0.000 0.238 260 R C 2.172 178.637 176.300 0.275 0.000 1.136 260 R CA 1.904 58.081 56.100 0.128 0.000 0.959 260 R CB -0.397 29.983 30.300 0.134 0.000 0.856 260 R HN 0.446 nan 8.270 nan 0.000 0.437 261 H N -1.106 118.104 119.070 0.233 0.000 2.387 261 H HA -0.085 4.473 4.556 0.002 0.000 0.299 261 H C 2.376 177.572 175.328 -0.219 0.000 1.090 261 H CA 1.111 57.237 56.048 0.129 0.000 1.332 261 H CB 0.008 29.866 29.762 0.160 0.000 1.386 261 H HN 0.231 nan 8.280 nan 0.000 0.516 262 S N 0.683 116.408 115.700 0.042 0.000 2.356 262 S HA -0.180 4.292 4.470 0.003 0.000 0.223 262 S C 2.155 176.743 174.600 -0.020 0.000 1.032 262 S CA 1.047 59.230 58.200 -0.028 0.000 1.005 262 S CB -0.028 63.189 63.200 0.028 0.000 0.867 262 S HN 0.321 nan 8.310 nan 0.000 0.449 263 R N 0.413 120.954 120.500 0.068 0.000 2.094 263 R HA -0.130 4.211 4.340 0.003 0.000 0.239 263 R C 2.482 178.918 176.300 0.226 0.000 1.137 263 R CA 1.929 58.110 56.100 0.136 0.000 0.943 263 R CB -0.722 29.674 30.300 0.159 0.000 0.850 263 R HN 0.830 nan 8.270 nan 0.000 0.433 264 W N 0.546 121.996 121.300 0.250 0.000 2.388 264 W HA -0.016 4.646 4.660 0.003 0.000 0.294 264 W C 1.418 178.168 176.519 0.385 0.000 1.212 264 W CA 0.600 58.151 57.345 0.344 0.000 1.271 264 W CB -0.760 28.910 29.460 0.350 0.000 1.126 264 W HN -0.077 nan 8.180 nan 0.000 0.535 265 S N 1.702 117.130 115.700 -0.452 0.000 2.359 265 S HA -0.205 4.267 4.470 0.003 0.000 0.224 265 S C 1.782 176.463 174.600 0.134 0.000 1.035 265 S CA 2.081 60.100 58.200 -0.301 0.000 1.018 265 S CB -0.414 62.519 63.200 -0.446 0.000 0.876 265 S HN 0.278 nan 8.310 nan 0.000 0.448 266 K N 1.370 121.832 120.400 0.103 0.000 2.103 266 K HA -0.033 4.288 4.320 0.003 0.000 0.207 266 K C 2.363 179.118 176.600 0.258 0.000 1.048 266 K CA 1.222 57.607 56.287 0.162 0.000 0.930 266 K CB -0.314 32.256 32.500 0.117 0.000 0.716 266 K HN 0.352 nan 8.250 nan 0.000 0.444 267 A N 1.343 124.368 122.820 0.342 0.000 1.930 267 A HA -0.123 4.199 4.320 0.003 0.000 0.217 267 A C 2.076 180.037 177.584 0.628 0.000 1.175 267 A CA 0.945 53.257 52.037 0.459 0.000 0.627 267 A CB -0.386 18.901 19.000 0.478 0.000 0.815 267 A HN 0.206 nan 8.150 nan 0.000 0.443 268 L N -0.039 121.517 121.223 0.555 0.000 2.056 268 L HA -0.082 4.260 4.340 0.003 0.000 0.207 268 L C 2.369 179.462 176.870 0.371 0.000 1.078 268 L CA 1.761 56.740 54.840 0.232 0.000 0.749 268 L CB -0.599 41.296 42.059 -0.273 0.000 0.901 268 L HN 0.146 nan 8.230 nan 0.000 0.433 269 V N 0.094 120.238 119.914 0.383 0.000 2.332 269 V HA -0.347 3.775 4.120 0.003 0.000 0.248 269 V C 2.678 178.968 176.094 0.326 0.000 1.055 269 V CA 2.206 64.723 62.300 0.361 0.000 1.038 269 V CB -0.762 31.237 31.823 0.294 0.000 0.651 269 V HN 0.547 nan 8.190 nan 0.000 0.450 270 K N -0.561 120.029 120.400 0.316 0.000 2.057 270 K HA -0.275 4.047 4.320 0.003 0.000 0.207 270 K C 2.252 179.038 176.600 0.310 0.000 1.049 270 K CA 2.087 58.540 56.287 0.276 0.000 0.931 270 K CB -0.279 32.372 32.500 0.251 0.000 0.714 270 K HN 0.616 nan 8.250 nan 0.000 0.440 271 H N 0.068 119.313 119.070 0.292 0.000 2.319 271 H HA -0.056 4.502 4.556 0.003 0.000 0.299 271 H C 1.692 177.153 175.328 0.222 0.000 1.092 271 H CA 2.225 58.427 56.048 0.256 0.000 1.302 271 H CB -0.266 29.704 29.762 0.347 0.000 1.373 271 H HN 0.346 nan 8.280 nan 0.000 0.497 272 A N 0.535 123.551 122.820 0.326 0.000 1.940 272 A HA -0.109 4.213 4.320 0.003 0.000 0.219 272 A C 2.350 180.059 177.584 0.208 0.000 1.176 272 A CA 1.494 53.712 52.037 0.302 0.000 0.631 272 A CB -0.820 18.496 19.000 0.527 0.000 0.814 272 A HN 0.498 nan 8.150 nan 0.000 0.446 273 L N -0.381 120.964 121.223 0.203 0.000 2.622 273 L HA -0.107 4.235 4.340 0.003 0.000 0.233 273 L C 2.018 178.937 176.870 0.083 0.000 1.156 273 L CA 0.542 55.474 54.840 0.154 0.000 0.866 273 L CB -0.572 41.592 42.059 0.173 0.000 0.980 273 L HN 0.513 nan 8.230 nan 0.000 0.448 274 E N 0.161 120.398 120.200 0.061 0.000 2.204 274 E HA -0.175 4.177 4.350 0.003 0.000 0.195 274 E C 0.780 177.328 176.600 -0.088 0.000 0.990 274 E CA 0.550 56.944 56.400 -0.010 0.000 0.821 274 E CB -0.071 29.623 29.700 -0.010 0.000 0.750 274 E HN 0.288 nan 8.360 nan 0.000 0.477 275 N N 0.932 119.572 118.700 -0.100 0.000 2.462 275 N HA 0.034 4.775 4.740 0.003 0.000 0.242 275 N C -1.926 173.573 175.510 -0.018 0.000 1.010 275 N CA -2.264 50.720 53.050 -0.111 0.000 0.939 275 N CB 1.134 39.522 38.487 -0.166 0.000 1.127 275 N HN -0.194 nan 8.380 nan 0.000 0.509 276 P HA -0.033 nan 4.420 nan 0.000 0.226 276 P C 0.109 177.431 177.300 0.037 0.000 1.153 276 P CA 0.694 63.803 63.100 0.016 0.000 0.777 276 P CB 0.530 32.225 31.700 -0.007 0.000 0.794 277 D N -0.166 120.244 120.400 0.016 0.000 2.263 277 D HA -0.110 4.531 4.640 0.003 0.000 0.208 277 D C 1.599 177.917 176.300 0.031 0.000 0.971 277 D CA 0.759 54.768 54.000 0.016 0.000 0.867 277 D CB -0.553 40.245 40.800 -0.002 0.000 0.929 277 D HN 0.126 nan 8.370 nan 0.000 0.492 278 N N -0.092 118.647 118.700 0.064 0.000 2.331 278 N HA -0.130 4.612 4.740 0.003 0.000 0.180 278 N C 1.663 177.222 175.510 0.083 0.000 1.019 278 N CA 0.388 53.489 53.050 0.086 0.000 0.881 278 N CB -0.339 38.242 38.487 0.157 0.000 0.972 278 N HN 0.450 nan 8.380 nan 0.000 0.435 279 H N 0.945 120.032 119.070 0.028 0.000 2.289 279 H HA -0.101 4.457 4.556 0.003 0.000 0.296 279 H C 1.646 176.970 175.328 -0.007 0.000 1.091 279 H CA 1.888 57.952 56.048 0.026 0.000 1.274 279 H CB 0.191 29.967 29.762 0.024 0.000 1.364 279 H HN 0.193 nan 8.280 nan 0.000 0.490 280 A N 0.420 123.229 122.820 -0.017 0.000 1.933 280 A HA -0.109 4.213 4.320 0.003 0.000 0.218 280 A C 2.863 180.328 177.584 -0.198 0.000 1.175 280 A CA 1.628 53.606 52.037 -0.098 0.000 0.628 280 A CB -0.829 18.148 19.000 -0.039 0.000 0.814 280 A HN 0.311 nan 8.150 nan 0.000 0.444 281 V N 0.148 119.927 119.914 -0.225 0.000 2.307 281 V HA -0.261 3.861 4.120 0.003 0.000 0.245 281 V C 2.420 178.244 176.094 -0.449 0.000 1.045 281 V CA 2.008 64.040 62.300 -0.447 0.000 1.024 281 V CB -0.704 30.855 31.823 -0.438 0.000 0.651 281 V HN 0.570 nan 8.190 nan 0.000 0.449 282 I N -0.247 120.215 120.570 -0.180 0.000 2.142 282 I HA -0.193 3.979 4.170 0.003 0.000 0.240 282 I C 2.693 178.784 176.117 -0.043 0.000 1.078 282 I CA 1.380 62.683 61.300 0.005 0.000 1.343 282 I CB -0.443 37.589 38.000 0.053 0.000 1.046 282 I HN 0.288 nan 8.210 nan 0.000 0.405 283 E N 0.932 121.019 120.200 -0.188 0.000 2.110 283 E HA -0.160 4.192 4.350 0.003 0.000 0.193 283 E C 2.242 178.795 176.600 -0.078 0.000 0.988 283 E CA 1.326 57.629 56.400 -0.161 0.000 0.804 283 E CB -0.685 28.845 29.700 -0.285 0.000 0.745 283 E HN 0.571 nan 8.360 nan 0.000 0.458 284 G N 0.573 109.292 108.800 -0.135 0.000 2.446 284 G HA2 -0.239 3.722 3.960 0.003 0.000 0.217 284 G HA3 -0.239 3.722 3.960 0.003 0.000 0.217 284 G C 1.239 176.152 174.900 0.021 0.000 1.168 284 G CA 0.684 45.711 45.100 -0.122 0.000 0.771 284 G HN 0.225 nan 8.290 nan 0.000 0.551 285 W N 0.745 122.073 121.300 0.047 0.000 2.388 285 W HA 0.132 4.794 4.660 0.003 0.000 0.294 285 W C 2.547 179.188 176.519 0.204 0.000 1.212 285 W CA 0.115 57.551 57.345 0.151 0.000 1.271 285 W CB -0.854 28.668 29.460 0.103 0.000 1.126 285 W HN 0.197 nan 8.180 nan 0.000 0.535 286 I N 0.455 121.201 120.570 0.294 0.000 2.163 286 I HA -0.317 3.854 4.170 0.003 0.000 0.243 286 I C 2.191 178.403 176.117 0.159 0.000 1.085 286 I CA 1.628 63.040 61.300 0.186 0.000 1.347 286 I CB -0.656 37.392 38.000 0.081 0.000 1.044 286 I HN -0.053 nan 8.210 nan 0.000 0.408 287 E N 0.716 120.977 120.200 0.101 0.000 2.085 287 E HA -0.308 4.043 4.350 0.003 0.000 0.194 287 E C 2.150 178.774 176.600 0.039 0.000 0.994 287 E CA 1.415 57.846 56.400 0.052 0.000 0.801 287 E CB -0.157 29.552 29.700 0.015 0.000 0.743 287 E HN 0.390 nan 8.360 nan 0.000 0.453 288 K N 0.014 120.454 120.400 0.066 0.000 2.057 288 K HA -0.175 4.147 4.320 0.003 0.000 0.207 288 K C 1.529 177.983 176.600 -0.244 0.000 1.049 288 K CA 1.535 57.769 56.287 -0.088 0.000 0.931 288 K CB -0.055 32.409 32.500 -0.059 0.000 0.714 288 K HN 0.146 nan 8.250 nan 0.000 0.440 289 W N 0.453 121.768 121.300 0.025 0.000 2.704 289 W HA 0.207 4.868 4.660 0.003 0.000 0.266 289 W C 2.268 178.782 176.519 -0.009 0.000 1.266 289 W CA 0.048 57.389 57.345 -0.006 0.000 1.377 289 W CB -0.021 29.422 29.460 -0.029 0.000 1.082 289 W HN 0.077 nan 8.180 nan 0.000 0.608 290 R N 0.897 121.503 120.500 0.176 0.000 2.133 290 R HA -0.231 4.111 4.340 0.003 0.000 0.245 290 R C -0.740 175.594 176.300 0.057 0.000 1.137 290 R CA 2.596 58.756 56.100 0.100 0.000 0.947 290 R CB -1.571 28.769 30.300 0.067 0.000 0.865 290 R HN 0.027 nan 8.270 nan 0.000 0.437 291 P HA -0.111 nan 4.420 nan 0.000 0.217 291 P C 1.042 178.342 177.300 -0.001 0.000 1.150 291 P CA 1.131 64.229 63.100 -0.004 0.000 0.832 291 P CB 0.001 31.680 31.700 -0.036 0.000 0.787 292 L N -1.042 120.179 121.223 -0.003 0.000 2.083 292 L HA -0.155 4.187 4.340 0.003 0.000 0.209 292 L C 2.415 179.326 176.870 0.068 0.000 1.083 292 L CA 1.497 56.349 54.840 0.020 0.000 0.752 292 L CB -0.910 41.161 42.059 0.020 0.000 0.899 292 L HN -0.041 nan 8.230 nan 0.000 0.433 293 A N -0.452 122.428 122.820 0.099 0.000 1.898 293 A HA -0.200 4.122 4.320 0.003 0.000 0.216 293 A C 1.885 179.502 177.584 0.055 0.000 1.181 293 A CA 1.754 53.844 52.037 0.088 0.000 0.620 293 A CB -0.414 18.645 19.000 0.097 0.000 0.819 293 A HN 0.337 nan 8.150 nan 0.000 0.442 294 D N -0.348 120.078 120.400 0.044 0.000 2.117 294 D HA -0.102 4.539 4.640 0.003 0.000 0.198 294 D C 2.174 178.489 176.300 0.024 0.000 0.982 294 D CA 0.984 55.003 54.000 0.031 0.000 0.828 294 D CB -0.368 40.447 40.800 0.024 0.000 0.967 294 D HN 0.391 nan 8.370 nan 0.000 0.464 295 R N 0.665 121.176 120.500 0.017 0.000 2.081 295 R HA -0.059 4.283 4.340 0.003 0.000 0.235 295 R C 2.272 178.580 176.300 0.013 0.000 1.131 295 R CA 1.169 57.273 56.100 0.007 0.000 0.960 295 R CB -0.298 29.999 30.300 -0.005 0.000 0.856 295 R HN 0.109 nan 8.270 nan 0.000 0.436 296 A N 1.395 124.231 122.820 0.027 0.000 1.865 296 A HA -0.190 4.132 4.320 0.003 0.000 0.217 296 A C 2.409 180.020 177.584 0.046 0.000 1.191 296 A CA 1.957 54.016 52.037 0.037 0.000 0.623 296 A CB -0.795 18.238 19.000 0.055 0.000 0.826 296 A HN 0.416 nan 8.150 nan 0.000 0.444 297 A N -0.785 122.061 122.820 0.044 0.000 1.902 297 A HA -0.198 4.124 4.320 0.003 0.000 0.217 297 A C 2.017 179.642 177.584 0.070 0.000 1.181 297 A CA 1.799 53.871 52.037 0.059 0.000 0.623 297 A CB -0.579 18.448 19.000 0.045 0.000 0.818 297 A HN 0.646 nan 8.150 nan 0.000 0.443 298 E N -0.577 119.645 120.200 0.037 0.000 2.051 298 E HA -0.124 4.228 4.350 0.003 0.000 0.192 298 E C 2.334 178.930 176.600 -0.006 0.000 0.991 298 E CA 0.931 57.341 56.400 0.016 0.000 0.799 298 E CB -0.223 29.480 29.700 0.005 0.000 0.748 298 E HN 0.599 nan 8.360 nan 0.000 0.449 299 A N 0.376 123.190 122.820 -0.010 0.000 1.898 299 A HA -0.207 4.114 4.320 0.003 0.000 0.216 299 A C 1.991 179.519 177.584 -0.095 0.000 1.181 299 A CA 1.325 53.334 52.037 -0.048 0.000 0.620 299 A CB -0.763 18.211 19.000 -0.043 0.000 0.819 299 A HN 0.450 nan 8.150 nan 0.000 0.442 300 Y N 0.383 120.573 120.300 -0.182 0.000 2.181 300 Y HA -0.140 4.411 4.550 0.003 0.000 0.288 300 Y C 1.925 177.706 175.900 -0.200 0.000 1.146 300 Y CA 1.912 59.842 58.100 -0.285 0.000 1.164 300 Y CB -0.246 38.042 38.460 -0.286 0.000 0.982 300 Y HN 0.211 nan 8.280 nan 0.000 0.515 301 L N -1.051 120.124 121.223 -0.080 0.000 2.093 301 L HA -0.199 4.143 4.340 0.003 0.000 0.208 301 L C 2.511 179.292 176.870 -0.148 0.000 1.085 301 L CA 1.316 56.097 54.840 -0.097 0.000 0.755 301 L CB -0.628 41.449 42.059 0.031 0.000 0.904 301 L HN 0.102 nan 8.230 nan 0.000 0.435 302 S N -0.286 115.340 115.700 -0.124 0.000 2.370 302 S HA -0.263 4.209 4.470 0.003 0.000 0.226 302 S C 1.930 176.435 174.600 -0.158 0.000 1.033 302 S CA 1.731 59.864 58.200 -0.110 0.000 1.011 302 S CB -0.268 62.882 63.200 -0.083 0.000 0.852 302 S HN 0.373 nan 8.310 nan 0.000 0.457 303 M N 0.651 120.098 119.600 -0.255 0.000 2.086 303 M HA -0.091 4.391 4.480 0.003 0.000 0.261 303 M C 2.101 178.217 176.300 -0.307 0.000 1.067 303 M CA 1.427 56.547 55.300 -0.300 0.000 1.116 303 M CB -0.192 32.143 32.600 -0.442 0.000 1.348 303 M HN 0.339 nan 8.290 nan 0.000 0.407 304 L N 0.176 121.146 121.223 -0.422 0.000 2.056 304 L HA -0.122 4.219 4.340 0.003 0.000 0.207 304 L C 2.480 179.280 176.870 -0.117 0.000 1.078 304 L CA 2.310 56.962 54.840 -0.313 0.000 0.749 304 L CB -0.669 41.161 42.059 -0.382 0.000 0.901 304 L HN 0.518 nan 8.230 nan 0.000 0.433 305 S N -1.472 114.171 115.700 -0.094 0.000 2.489 305 S HA 0.021 4.492 4.470 0.003 0.000 0.228 305 S C 1.189 175.774 174.600 -0.025 0.000 0.995 305 S CA 0.167 58.349 58.200 -0.029 0.000 0.934 305 S CB -1.048 62.140 63.200 -0.019 0.000 0.771 305 S HN 0.647 nan 8.310 nan 0.000 0.522 306 S N 0.000 115.669 115.700 -0.052 0.000 2.498 306 S HA 0.000 4.472 4.470 0.003 0.000 0.327 306 S CA 0.000 58.176 58.200 -0.039 0.000 1.107 306 S CB 0.000 63.165 63.200 -0.058 0.000 0.593 306 S HN 0.000 nan 8.310 nan 0.000 0.517