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 1xdy_1_E DATA FIRST_RESID 19 DATA SEQUENCE ALEFSKPAAW QNNLPLTPAD KVSGYNNFYE FGLDKADPAA NAGSLKTDPW DATA SEQUENCE TLKISGEVAK PLTLDHDDLT RRFPLEERIY RMRCVEAWSM VVPWIGFPLH DATA SEQUENCE KLLALAEPTS NAKYVAFETI YAPEQMPGQQ DRFIGGGLKY PYVEGLRLDE DATA SEQUENCE AMHPLTLMTV GVYGKALPPQ NGAPVRLIVP WKYGFKGIKS IVSIKLTRER DATA SEQUENCE PPTTWNLAAP DEYGFYANVN PYVDHPRWSQ ATERFIGSGX XXXXQRQPTL DATA SEQUENCE LFNGYADQVA SLYRGLD 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 19 A HA 0.000 nan 4.320 nan 0.000 0.244 19 A C 0.000 177.672 177.584 0.147 0.000 1.274 19 A CA 0.000 52.111 52.037 0.123 0.000 0.836 19 A CB 0.000 19.059 19.000 0.098 0.000 0.831 20 L N 0.922 122.286 121.223 0.235 0.000 2.304 20 L HA 0.674 5.026 4.340 0.020 0.000 0.268 20 L C 0.428 177.466 176.870 0.280 0.000 1.010 20 L CA -0.315 54.688 54.840 0.272 0.000 0.813 20 L CB 1.274 43.519 42.059 0.309 0.000 1.315 20 L HN 0.775 nan 8.230 nan 0.000 0.445 21 E N 1.294 121.618 120.200 0.207 0.000 2.145 21 E HA 0.599 4.961 4.350 0.020 0.000 0.270 21 E C -1.591 175.083 176.600 0.123 0.000 0.906 21 E CA -0.293 56.116 56.400 0.015 0.000 0.761 21 E CB 1.668 31.375 29.700 0.011 0.000 1.116 21 E HN 0.380 nan 8.360 nan 0.000 0.408 22 F N -0.660 119.319 119.950 0.047 0.000 2.678 22 F HA 0.459 4.998 4.527 0.019 0.000 0.308 22 F C -0.241 175.589 175.800 0.050 0.000 1.118 22 F CA -1.223 56.810 58.000 0.054 0.000 0.959 22 F CB 0.613 39.644 39.000 0.052 0.000 1.305 22 F HN 0.285 nan 8.300 nan 0.000 0.443 23 S N 0.766 116.592 115.700 0.210 0.000 2.686 23 S HA 0.651 5.133 4.470 0.020 0.000 0.270 23 S C -0.730 174.031 174.600 0.268 0.000 1.194 23 S CA -0.905 57.384 58.200 0.149 0.000 0.990 23 S CB 1.276 64.549 63.200 0.121 0.000 1.029 23 S HN 0.732 nan 8.310 nan 0.000 0.560 24 K N 1.192 121.702 120.400 0.184 0.000 2.920 24 K HA 0.332 4.664 4.320 0.020 0.000 0.175 24 K C -2.979 173.700 176.600 0.133 0.000 1.099 24 K CA -1.462 54.938 56.287 0.188 0.000 0.939 24 K CB 0.976 33.572 32.500 0.161 0.000 1.148 24 K HN 0.410 nan 8.250 nan 0.000 0.613 25 P HA -0.119 nan 4.420 nan 0.000 0.260 25 P C 0.634 177.916 177.300 -0.030 0.000 1.172 25 P CA 0.273 63.411 63.100 0.063 0.000 0.760 25 P CB 0.871 32.647 31.700 0.126 0.000 0.773 26 A N 4.367 127.145 122.820 -0.071 0.000 2.024 26 A HA -0.156 4.176 4.320 0.020 0.000 0.220 26 A C 2.108 179.583 177.584 -0.183 0.000 1.164 26 A CA 1.894 53.880 52.037 -0.084 0.000 0.643 26 A CB -1.191 17.769 19.000 -0.067 0.000 0.806 26 A HN 0.565 nan 8.150 nan 0.000 0.451 27 A N -1.193 121.388 122.820 -0.399 0.000 1.933 27 A HA -0.114 4.218 4.320 0.020 0.000 0.218 27 A C 1.731 178.911 177.584 -0.674 0.000 1.175 27 A CA 1.131 52.750 52.037 -0.696 0.000 0.628 27 A CB -0.741 17.568 19.000 -1.151 0.000 0.814 27 A HN 0.798 nan 8.150 nan 0.000 0.444 28 W N -1.105 120.254 121.300 0.100 0.000 3.316 28 W HA 0.433 5.105 4.660 0.019 0.000 0.327 28 W C 0.704 177.261 176.519 0.062 0.000 1.232 28 W CA -0.642 56.766 57.345 0.104 0.000 1.805 28 W CB 0.346 29.828 29.460 0.037 0.000 1.090 28 W HN 0.167 nan 8.180 nan 0.000 0.654 29 Q N 2.584 122.465 119.800 0.134 0.000 2.235 29 Q HA 0.353 4.705 4.340 0.020 0.000 0.256 29 Q C 0.076 176.125 176.000 0.082 0.000 0.951 29 Q CA -0.178 55.684 55.803 0.099 0.000 0.890 29 Q CB 0.908 29.681 28.738 0.060 0.000 1.279 29 Q HN 0.229 nan 8.270 nan 0.000 0.444 30 N N 0.674 119.420 118.700 0.077 0.000 3.441 30 N HA 0.225 4.977 4.740 0.020 0.000 0.313 30 N C -0.959 174.580 175.510 0.048 0.000 1.526 30 N CA -0.704 52.385 53.050 0.064 0.000 0.871 30 N CB 0.310 38.854 38.487 0.095 0.000 1.779 30 N HN 0.438 nan 8.380 nan 0.000 0.529 31 N N -0.068 118.653 118.700 0.036 0.000 2.338 31 N HA 0.296 5.048 4.740 0.020 0.000 0.251 31 N C -0.480 175.039 175.510 0.014 0.000 1.199 31 N CA -0.077 52.987 53.050 0.024 0.000 0.879 31 N CB 0.897 39.393 38.487 0.014 0.000 1.159 31 N HN 0.388 nan 8.380 nan 0.000 0.514 32 L N 2.451 123.686 121.223 0.020 0.000 2.426 32 L HA 0.218 4.570 4.340 0.020 0.000 0.271 32 L C -1.608 175.264 176.870 0.005 0.000 1.169 32 L CA -1.307 53.528 54.840 -0.008 0.000 0.836 32 L CB -0.063 42.002 42.059 0.010 0.000 1.112 32 L HN -0.122 nan 8.230 nan 0.000 0.465 33 P HA 0.084 nan 4.420 nan 0.000 0.267 33 P C -0.568 176.835 177.300 0.172 0.000 1.209 33 P CA 0.004 63.127 63.100 0.038 0.000 0.763 33 P CB 0.533 32.216 31.700 -0.028 0.000 0.816 34 L N 2.625 123.955 121.223 0.179 0.000 2.453 34 L HA 0.221 4.572 4.340 0.020 0.000 0.261 34 L C 1.237 178.259 176.870 0.254 0.000 1.179 34 L CA -0.101 54.861 54.840 0.203 0.000 0.813 34 L CB 0.120 42.274 42.059 0.159 0.000 1.110 34 L HN 0.309 nan 8.230 nan 0.000 0.466 35 T N 2.997 117.661 114.554 0.182 0.000 2.780 35 T HA 0.256 4.617 4.350 0.020 0.000 0.294 35 T C -2.303 172.441 174.700 0.074 0.000 0.949 35 T CA -1.031 61.087 62.100 0.030 0.000 1.074 35 T CB 0.943 69.782 68.868 -0.048 0.000 0.910 35 T HN 0.350 nan 8.240 nan 0.000 0.501 36 P HA 0.091 nan 4.420 nan 0.000 0.266 36 P C 0.585 177.819 177.300 -0.110 0.000 1.195 36 P CA -0.108 62.956 63.100 -0.061 0.000 0.768 36 P CB 0.537 32.181 31.700 -0.092 0.000 0.838 37 A N 4.048 126.656 122.820 -0.354 0.000 1.948 37 A HA -0.232 4.100 4.320 0.020 0.000 0.220 37 A C 1.743 179.223 177.584 -0.172 0.000 1.177 37 A CA 2.057 53.843 52.037 -0.419 0.000 0.636 37 A CB -1.184 17.314 19.000 -0.836 0.000 0.815 37 A HN 0.693 nan 8.150 nan 0.000 0.449 38 D N -0.459 119.845 120.400 -0.160 0.000 2.264 38 D HA -0.167 4.485 4.640 0.020 0.000 0.208 38 D C 1.617 177.877 176.300 -0.065 0.000 0.966 38 D CA 1.329 55.270 54.000 -0.098 0.000 0.864 38 D CB -0.236 40.506 40.800 -0.096 0.000 0.933 38 D HN 0.522 nan 8.370 nan 0.000 0.499 39 K N 0.406 120.759 120.400 -0.078 0.000 2.166 39 K HA 0.057 4.389 4.320 0.020 0.000 0.201 39 K C 2.353 178.948 176.600 -0.009 0.000 1.052 39 K CA 0.102 56.344 56.287 -0.076 0.000 0.969 39 K CB 0.376 32.773 32.500 -0.172 0.000 0.761 39 K HN -0.060 nan 8.250 nan 0.000 0.459 40 V N 1.094 121.013 119.914 0.007 0.000 2.392 40 V HA -0.190 3.942 4.120 0.020 0.000 0.249 40 V C 1.407 177.554 176.094 0.088 0.000 1.059 40 V CA 1.776 64.112 62.300 0.059 0.000 1.051 40 V CB -0.092 31.768 31.823 0.061 0.000 0.658 40 V HN 0.180 nan 8.190 nan 0.000 0.455 41 S N -0.828 114.904 115.700 0.053 0.000 2.602 41 S HA 0.360 4.841 4.470 0.020 0.000 0.240 41 S C 1.300 175.923 174.600 0.039 0.000 0.992 41 S CA 0.502 58.735 58.200 0.056 0.000 0.971 41 S CB 0.962 64.184 63.200 0.037 0.000 0.855 41 S HN 0.643 nan 8.310 nan 0.000 0.481 42 G N -0.315 108.511 108.800 0.044 0.000 2.989 42 G HA2 0.170 4.142 3.960 0.020 0.000 0.221 42 G HA3 0.170 4.142 3.960 0.020 0.000 0.221 42 G C -0.212 174.733 174.900 0.074 0.000 1.050 42 G CA -0.111 45.011 45.100 0.037 0.000 0.913 42 G HN 0.464 nan 8.290 nan 0.000 0.587 43 Y N 2.347 122.594 120.300 -0.088 0.000 2.919 43 Y HA 0.543 5.104 4.550 0.020 0.000 0.341 43 Y C -0.557 175.280 175.900 -0.106 0.000 1.045 43 Y CA -1.022 56.978 58.100 -0.166 0.000 1.218 43 Y CB 0.108 38.381 38.460 -0.312 0.000 1.137 43 Y HN 0.086 nan 8.280 nan 0.000 0.577 44 N N 1.952 120.596 118.700 -0.093 0.000 2.453 44 N HA 0.433 5.185 4.740 0.020 0.000 0.290 44 N C -1.722 173.864 175.510 0.126 0.000 1.250 44 N CA -1.107 51.987 53.050 0.074 0.000 0.815 44 N CB 0.945 39.535 38.487 0.172 0.000 1.381 44 N HN 0.286 nan 8.380 nan 0.000 0.510 45 N N 0.733 119.591 118.700 0.263 0.000 2.524 45 N HA 0.375 5.127 4.740 0.020 0.000 0.261 45 N C -1.765 173.983 175.510 0.397 0.000 0.998 45 N CA -0.272 52.990 53.050 0.353 0.000 0.915 45 N CB 0.707 39.367 38.487 0.289 0.000 1.187 45 N HN 0.527 nan 8.380 nan 0.000 0.507 46 F N 2.979 123.142 119.950 0.353 0.000 2.946 46 F HA 0.116 4.655 4.527 0.020 0.000 0.375 46 F C -0.103 175.949 175.800 0.419 0.000 1.320 46 F CA -0.622 57.569 58.000 0.319 0.000 1.181 46 F CB 0.383 39.578 39.000 0.325 0.000 2.051 46 F HN 0.386 nan 8.300 nan 0.000 0.622 47 Y N 0.960 121.514 120.300 0.424 0.000 2.283 47 Y HA -0.266 4.297 4.550 0.021 0.000 0.285 47 Y C 1.904 177.839 175.900 0.058 0.000 1.176 47 Y CA 1.540 59.802 58.100 0.271 0.000 1.229 47 Y CB -0.613 38.074 38.460 0.377 0.000 0.975 47 Y HN 0.495 nan 8.280 nan 0.000 0.537 48 E N -1.268 118.975 120.200 0.071 0.000 2.265 48 E HA -0.150 4.211 4.350 0.020 0.000 0.196 48 E C 1.013 177.066 176.600 -0.912 0.000 0.996 48 E CA 1.091 57.134 56.400 -0.596 0.000 0.832 48 E CB -0.399 28.848 29.700 -0.756 0.000 0.756 48 E HN 0.471 nan 8.360 nan 0.000 0.491 49 F N -0.645 119.153 119.950 -0.252 0.000 2.654 49 F HA 0.390 4.928 4.527 0.019 0.000 0.303 49 F C 0.653 176.383 175.800 -0.115 0.000 1.099 49 F CA 0.103 57.968 58.000 -0.224 0.000 1.270 49 F CB 1.213 40.042 39.000 -0.286 0.000 1.024 49 F HN -0.041 nan 8.300 nan 0.000 0.548 50 G N 0.169 108.961 108.800 -0.014 0.000 2.742 50 G HA2 -0.138 3.834 3.960 0.020 0.000 0.686 50 G HA3 -0.138 3.834 3.960 0.020 0.000 0.686 50 G C 0.205 175.038 174.900 -0.111 0.000 1.220 50 G CA -0.955 44.112 45.100 -0.055 0.000 0.783 50 G HN 0.118 nan 8.290 nan 0.000 0.646 51 L N 0.225 121.267 121.223 -0.301 0.000 2.187 51 L HA 0.005 4.357 4.340 0.020 0.000 0.213 51 L C 1.270 178.007 176.870 -0.221 0.000 1.100 51 L CA 1.075 55.606 54.840 -0.514 0.000 0.765 51 L CB -0.286 41.441 42.059 -0.553 0.000 0.904 51 L HN 0.532 nan 8.230 nan 0.000 0.437 52 D N -0.620 119.716 120.400 -0.105 0.000 2.329 52 D HA 0.045 4.697 4.640 0.020 0.000 0.246 52 D C 1.113 177.374 176.300 -0.066 0.000 1.111 52 D CA -0.263 53.697 54.000 -0.068 0.000 0.941 52 D CB 0.768 41.542 40.800 -0.043 0.000 1.169 52 D HN -0.206 nan 8.370 nan 0.000 0.441 53 K N 0.654 120.959 120.400 -0.158 0.000 2.147 53 K HA -0.089 4.243 4.320 0.020 0.000 0.205 53 K C 1.355 177.864 176.600 -0.152 0.000 1.049 53 K CA 0.778 56.882 56.287 -0.304 0.000 0.936 53 K CB -0.175 31.920 32.500 -0.674 0.000 0.722 53 K HN 0.424 nan 8.250 nan 0.000 0.446 54 A N 0.930 123.705 122.820 -0.076 0.000 2.195 54 A HA -0.017 4.315 4.320 0.020 0.000 0.210 54 A C 1.399 178.978 177.584 -0.008 0.000 1.165 54 A CA 0.375 52.395 52.037 -0.029 0.000 0.806 54 A CB 0.094 19.083 19.000 -0.018 0.000 0.847 54 A HN 0.090 nan 8.150 nan 0.000 0.482 55 D N 0.891 121.293 120.400 0.005 0.000 2.117 55 D HA -0.105 4.546 4.640 0.020 0.000 0.197 55 D C -0.588 175.741 176.300 0.047 0.000 0.987 55 D CA 1.505 55.522 54.000 0.028 0.000 0.829 55 D CB -1.432 39.391 40.800 0.037 0.000 0.961 55 D HN 0.298 nan 8.370 nan 0.000 0.460 56 P HA -0.069 nan 4.420 nan 0.000 0.215 56 P C 1.341 178.582 177.300 -0.098 0.000 1.157 56 P CA 1.854 64.984 63.100 0.049 0.000 0.863 56 P CB -0.051 31.793 31.700 0.241 0.000 0.787 57 A N 0.232 123.033 122.820 -0.031 0.000 1.883 57 A HA -0.178 4.154 4.320 0.020 0.000 0.217 57 A C 2.348 179.882 177.584 -0.083 0.000 1.186 57 A CA 2.416 54.421 52.037 -0.053 0.000 0.624 57 A CB -1.720 17.269 19.000 -0.019 0.000 0.822 57 A HN 0.199 nan 8.150 nan 0.000 0.444 58 A N -0.639 122.146 122.820 -0.058 0.000 2.015 58 A HA -0.120 4.212 4.320 0.020 0.000 0.219 58 A C 1.791 179.330 177.584 -0.075 0.000 1.163 58 A CA 1.717 53.722 52.037 -0.053 0.000 0.646 58 A CB -0.328 18.656 19.000 -0.026 0.000 0.806 58 A HN 0.583 nan 8.150 nan 0.000 0.448 59 N N -0.993 117.639 118.700 -0.113 0.000 2.397 59 N HA 0.145 4.897 4.740 0.020 0.000 0.190 59 N C 1.597 176.867 175.510 -0.401 0.000 1.099 59 N CA 0.879 53.855 53.050 -0.123 0.000 0.876 59 N CB -0.287 38.237 38.487 0.061 0.000 1.143 59 N HN 0.343 nan 8.380 nan 0.000 0.468 60 A N 1.061 123.377 122.820 -0.840 0.000 2.131 60 A HA -0.010 4.322 4.320 0.020 0.000 0.220 60 A C 2.210 179.452 177.584 -0.570 0.000 1.158 60 A CA 1.694 52.898 52.037 -1.389 0.000 0.665 60 A CB -1.105 17.242 19.000 -1.088 0.000 0.795 60 A HN 0.311 nan 8.150 nan 0.000 0.460 61 G N 0.388 109.002 108.800 -0.310 0.000 2.469 61 G HA2 -0.273 3.699 3.960 0.020 0.000 0.220 61 G HA3 -0.273 3.699 3.960 0.020 0.000 0.220 61 G C 1.829 176.672 174.900 -0.094 0.000 1.136 61 G CA 1.580 46.588 45.100 -0.154 0.000 0.759 61 G HN 0.958 nan 8.290 nan 0.000 0.562 62 S N -0.558 115.097 115.700 -0.075 0.000 2.547 62 S HA 0.172 4.654 4.470 0.020 0.000 0.235 62 S C 1.043 175.670 174.600 0.045 0.000 0.980 62 S CA -0.123 58.077 58.200 0.000 0.000 0.941 62 S CB -0.081 63.138 63.200 0.031 0.000 0.763 62 S HN 0.170 nan 8.310 nan 0.000 0.532 63 L N 2.285 123.538 121.223 0.051 0.000 2.305 63 L HA 0.430 4.782 4.340 0.020 0.000 0.281 63 L C -0.407 176.537 176.870 0.124 0.000 1.085 63 L CA 0.062 54.987 54.840 0.142 0.000 0.813 63 L CB 1.072 43.279 42.059 0.246 0.000 1.157 63 L HN 0.185 nan 8.230 nan 0.000 0.436 64 K N 3.202 123.699 120.400 0.162 0.000 2.264 64 K HA 0.178 4.510 4.320 0.020 0.000 0.277 64 K C 0.792 177.567 176.600 0.292 0.000 1.067 64 K CA -0.144 56.238 56.287 0.158 0.000 0.900 64 K CB 0.999 33.568 32.500 0.114 0.000 1.124 64 K HN 0.676 nan 8.250 nan 0.000 0.469 65 T N -1.430 113.255 114.554 0.218 0.000 3.122 65 T HA 0.034 4.396 4.350 0.020 0.000 0.250 65 T C 0.076 174.937 174.700 0.269 0.000 1.067 65 T CA -0.136 62.117 62.100 0.255 0.000 0.966 65 T CB 0.050 68.913 68.868 -0.009 0.000 1.002 65 T HN 0.329 nan 8.240 nan 0.000 0.542 66 D N 2.266 122.725 120.400 0.098 0.000 2.616 66 D HA 0.340 4.992 4.640 0.020 0.000 0.238 66 D C -2.543 173.756 176.300 -0.000 0.000 1.354 66 D CA -1.488 52.428 54.000 -0.139 0.000 0.970 66 D CB 2.186 42.674 40.800 -0.520 0.000 1.369 66 D HN 0.089 nan 8.370 nan 0.000 0.585 67 P HA 0.252 nan 4.420 nan 0.000 0.271 67 P C -0.645 176.859 177.300 0.340 0.000 1.233 67 P CA -0.579 62.615 63.100 0.158 0.000 0.789 67 P CB 1.078 32.838 31.700 0.099 0.000 0.951 68 W N -0.281 121.103 121.300 0.140 0.000 3.217 68 W HA 0.318 4.988 4.660 0.017 0.000 0.323 68 W C -1.695 174.901 176.519 0.129 0.000 1.216 68 W CA -0.400 57.036 57.345 0.152 0.000 1.194 68 W CB 2.788 32.380 29.460 0.220 0.000 1.397 68 W HN 0.213 nan 8.180 nan 0.000 0.537 69 T N 5.114 119.558 114.554 -0.184 0.000 2.881 69 T HA 0.416 4.777 4.350 0.020 0.000 0.291 69 T C -1.074 173.618 174.700 -0.013 0.000 0.990 69 T CA -0.459 61.621 62.100 -0.035 0.000 0.976 69 T CB 1.209 70.026 68.868 -0.084 0.000 0.970 69 T HN 0.336 nan 8.240 nan 0.000 0.438 70 L N 3.705 125.034 121.223 0.178 0.000 2.316 70 L HA 0.588 4.940 4.340 0.020 0.000 0.280 70 L C -0.411 176.547 176.870 0.146 0.000 1.006 70 L CA -0.733 54.237 54.840 0.218 0.000 0.836 70 L CB 1.016 43.272 42.059 0.328 0.000 1.221 70 L HN 0.439 nan 8.230 nan 0.000 0.418 71 K N 5.577 126.039 120.400 0.104 0.000 2.240 71 K HA 0.468 4.800 4.320 0.020 0.000 0.271 71 K C -0.839 175.805 176.600 0.073 0.000 1.018 71 K CA -0.704 55.629 56.287 0.077 0.000 0.874 71 K CB 1.027 33.555 32.500 0.046 0.000 1.098 71 K HN 0.467 nan 8.250 nan 0.000 0.458 72 I N 4.184 124.797 120.570 0.071 0.000 2.304 72 I HA 0.170 4.352 4.170 0.020 0.000 0.291 72 I C 0.449 176.587 176.117 0.035 0.000 1.018 72 I CA -0.035 61.297 61.300 0.054 0.000 1.260 72 I CB 0.283 38.326 38.000 0.072 0.000 1.390 72 I HN 0.723 nan 8.210 nan 0.000 0.475 73 S N 3.983 119.693 115.700 0.017 0.000 2.998 73 S HA 0.976 5.458 4.470 0.020 0.000 0.321 73 S C 0.149 174.753 174.600 0.005 0.000 1.171 73 S CA -0.063 58.146 58.200 0.014 0.000 0.882 73 S CB 1.905 65.113 63.200 0.013 0.000 1.301 73 S HN 1.197 nan 8.310 nan 0.000 0.629 74 G N 0.943 109.748 108.800 0.007 0.000 2.496 74 G HA2 -0.149 3.823 3.960 0.020 0.000 0.243 74 G HA3 -0.149 3.823 3.960 0.020 0.000 0.243 74 G C -0.459 174.448 174.900 0.012 0.000 1.176 74 G CA 0.218 45.321 45.100 0.006 0.000 0.940 74 G HN 1.007 nan 8.290 nan 0.000 0.573 75 E N 0.431 120.640 120.200 0.015 0.000 2.127 75 E HA 0.490 4.852 4.350 0.020 0.000 0.295 75 E C -0.183 176.429 176.600 0.019 0.000 1.155 75 E CA 0.343 56.755 56.400 0.019 0.000 1.201 75 E CB -0.102 29.613 29.700 0.026 0.000 1.083 75 E HN 0.718 nan 8.360 nan 0.000 0.472 76 V N 1.480 121.405 119.914 0.019 0.000 2.760 76 V HA 0.448 4.580 4.120 0.020 0.000 0.309 76 V C 0.798 176.905 176.094 0.022 0.000 1.077 76 V CA -0.125 62.188 62.300 0.022 0.000 0.910 76 V CB 1.964 33.801 31.823 0.024 0.000 1.008 76 V HN 0.483 nan 8.190 nan 0.000 0.424 77 A N 4.142 126.976 122.820 0.023 0.000 1.929 77 A HA 0.099 4.431 4.320 0.020 0.000 0.216 77 A C 0.955 178.553 177.584 0.023 0.000 1.176 77 A CA 1.083 53.133 52.037 0.021 0.000 0.628 77 A CB 0.034 19.047 19.000 0.021 0.000 0.816 77 A HN 0.683 nan 8.150 nan 0.000 0.444 78 K N 0.873 121.289 120.400 0.028 0.000 2.592 78 K HA 0.293 4.625 4.320 0.020 0.000 0.212 78 K C -2.980 173.640 176.600 0.034 0.000 1.013 78 K CA -1.966 54.338 56.287 0.029 0.000 1.034 78 K CB 1.739 34.257 32.500 0.031 0.000 1.292 78 K HN 0.249 nan 8.250 nan 0.000 0.521 79 P HA 0.150 nan 4.420 nan 0.000 0.272 79 P C -0.551 176.772 177.300 0.039 0.000 1.223 79 P CA -0.292 62.829 63.100 0.034 0.000 0.784 79 P CB 0.838 32.554 31.700 0.027 0.000 0.923 80 L N -2.188 119.064 121.223 0.048 0.000 2.671 80 L HA 0.806 5.158 4.340 0.020 0.000 0.259 80 L C -1.067 175.841 176.870 0.064 0.000 1.021 80 L CA -0.780 54.091 54.840 0.052 0.000 0.871 80 L CB 1.930 44.023 42.059 0.057 0.000 1.472 80 L HN 0.310 nan 8.230 nan 0.000 0.410 81 T N 1.108 115.700 114.554 0.063 0.000 2.848 81 T HA 0.744 5.106 4.350 0.020 0.000 0.285 81 T C -1.307 173.448 174.700 0.090 0.000 0.995 81 T CA -0.316 61.830 62.100 0.077 0.000 0.970 81 T CB 1.214 70.116 68.868 0.058 0.000 0.976 81 T HN 0.496 nan 8.240 nan 0.000 0.441 82 L N 5.144 126.443 121.223 0.128 0.000 2.317 82 L HA 0.546 4.897 4.340 0.020 0.000 0.281 82 L C 0.313 177.287 176.870 0.175 0.000 1.024 82 L CA -0.434 54.492 54.840 0.145 0.000 0.810 82 L CB 1.699 43.873 42.059 0.192 0.000 1.240 82 L HN 0.827 nan 8.230 nan 0.000 0.427 83 D N -0.995 119.500 120.400 0.158 0.000 2.529 83 D HA 0.145 4.797 4.640 0.020 0.000 0.273 83 D C 1.098 177.548 176.300 0.250 0.000 1.197 83 D CA -0.230 53.891 54.000 0.202 0.000 1.070 83 D CB 0.307 41.199 40.800 0.155 0.000 1.134 83 D HN 0.564 nan 8.370 nan 0.000 0.590 84 H N -0.936 118.260 119.070 0.210 0.000 2.319 84 H HA -0.151 4.417 4.556 0.021 0.000 0.297 84 H C 0.951 176.354 175.328 0.126 0.000 1.097 84 H CA 2.360 58.520 56.048 0.188 0.000 1.285 84 H CB 0.046 29.914 29.762 0.176 0.000 1.368 84 H HN 0.391 nan 8.280 nan 0.000 0.495 85 D N -0.075 120.435 120.400 0.183 0.000 2.219 85 D HA -0.122 4.530 4.640 0.020 0.000 0.205 85 D C 1.410 177.732 176.300 0.036 0.000 0.970 85 D CA 1.038 55.097 54.000 0.099 0.000 0.851 85 D CB -0.142 40.730 40.800 0.121 0.000 0.943 85 D HN 0.523 nan 8.370 nan 0.000 0.488 86 D N 0.795 121.224 120.400 0.048 0.000 2.178 86 D HA -0.089 4.563 4.640 0.020 0.000 0.201 86 D C 2.388 178.722 176.300 0.058 0.000 0.980 86 D CA 0.266 54.278 54.000 0.020 0.000 0.842 86 D CB -0.251 40.573 40.800 0.041 0.000 0.948 86 D HN 0.270 nan 8.370 nan 0.000 0.472 87 L N 0.444 121.719 121.223 0.087 0.000 2.042 87 L HA -0.165 4.187 4.340 0.020 0.000 0.210 87 L C 2.281 179.279 176.870 0.214 0.000 1.076 87 L CA 1.740 56.688 54.840 0.179 0.000 0.749 87 L CB -0.821 41.246 42.059 0.014 0.000 0.893 87 L HN 0.152 nan 8.230 nan 0.000 0.432 88 T N -4.337 110.264 114.554 0.078 0.000 3.069 88 T HA 0.170 4.532 4.350 0.020 0.000 0.252 88 T C 1.615 176.367 174.700 0.086 0.000 1.053 88 T CA -0.196 61.967 62.100 0.105 0.000 0.964 88 T CB 0.310 69.211 68.868 0.056 0.000 1.005 88 T HN 0.280 nan 8.240 nan 0.000 0.532 89 R N -0.437 120.082 120.500 0.033 0.000 2.492 89 R HA 0.396 4.748 4.340 0.020 0.000 0.219 89 R C 2.222 178.448 176.300 -0.123 0.000 0.886 89 R CA -0.330 55.760 56.100 -0.017 0.000 1.003 89 R CB -0.027 30.264 30.300 -0.016 0.000 1.345 89 R HN 0.067 nan 8.270 nan 0.000 0.631 90 R N 0.879 121.240 120.500 -0.232 0.000 2.105 90 R HA -0.025 4.327 4.340 0.020 0.000 0.239 90 R C -0.370 175.423 176.300 -0.845 0.000 1.135 90 R CA 1.555 57.303 56.100 -0.587 0.000 0.967 90 R CB -0.047 29.763 30.300 -0.816 0.000 0.861 90 R HN -0.056 nan 8.270 nan 0.000 0.442 91 F N -0.244 119.527 119.950 -0.299 0.000 2.593 91 F HA 0.481 5.016 4.527 0.012 0.000 0.320 91 F C -1.980 173.757 175.800 -0.106 0.000 1.060 91 F CA -3.035 54.794 58.000 -0.285 0.000 0.940 91 F CB 1.359 39.994 39.000 -0.609 0.000 1.268 91 F HN -0.111 nan 8.300 nan 0.000 0.475 92 P HA 0.166 nan 4.420 nan 0.000 0.276 92 P C -0.984 176.450 177.300 0.223 0.000 1.235 92 P CA -0.138 63.057 63.100 0.159 0.000 0.772 92 P CB 1.083 32.861 31.700 0.132 0.000 0.871 93 L N 3.525 124.885 121.223 0.230 0.000 2.350 93 L HA 0.333 4.685 4.340 0.020 0.000 0.275 93 L C 0.975 177.995 176.870 0.250 0.000 1.099 93 L CA 0.088 55.081 54.840 0.255 0.000 0.808 93 L CB 0.122 42.341 42.059 0.266 0.000 1.149 93 L HN 0.455 nan 8.230 nan 0.000 0.442 94 E N 1.448 121.758 120.200 0.184 0.000 2.293 94 E HA 0.374 4.735 4.350 0.020 0.000 0.270 94 E C -1.202 175.430 176.600 0.052 0.000 0.879 94 E CA -0.793 55.715 56.400 0.180 0.000 0.756 94 E CB 2.483 32.288 29.700 0.174 0.000 1.208 94 E HN 0.465 nan 8.360 nan 0.000 0.428 95 E N 2.702 122.952 120.200 0.084 0.000 2.249 95 E HA 0.254 4.616 4.350 0.020 0.000 0.280 95 E C -0.830 175.744 176.600 -0.043 0.000 1.016 95 E CA -0.452 55.883 56.400 -0.108 0.000 0.830 95 E CB 0.787 30.440 29.700 -0.079 0.000 1.081 95 E HN 0.335 nan 8.360 nan 0.000 0.395 96 R N 4.498 124.874 120.500 -0.206 0.000 2.538 96 R HA 0.390 4.742 4.340 0.020 0.000 0.292 96 R C -0.687 175.404 176.300 -0.349 0.000 1.008 96 R CA -0.673 55.254 56.100 -0.288 0.000 0.896 96 R CB 1.436 31.205 30.300 -0.885 0.000 1.187 96 R HN 0.565 nan 8.270 nan 0.000 0.440 97 I N 4.445 124.963 120.570 -0.086 0.000 2.281 97 I HA 0.252 4.434 4.170 0.020 0.000 0.293 97 I C -0.345 175.897 176.117 0.209 0.000 1.085 97 I CA -0.139 61.140 61.300 -0.037 0.000 1.257 97 I CB 0.168 38.183 38.000 0.026 0.000 1.430 97 I HN 0.421 nan 8.210 nan 0.000 0.489 98 Y N 4.908 125.271 120.300 0.104 0.000 2.528 98 Y HA 0.528 5.089 4.550 0.018 0.000 0.335 98 Y C 0.608 176.642 175.900 0.223 0.000 1.093 98 Y CA -1.393 56.839 58.100 0.220 0.000 1.134 98 Y CB 1.772 40.359 38.460 0.212 0.000 1.253 98 Y HN 0.390 nan 8.280 nan 0.000 0.478 99 R N 1.794 122.585 120.500 0.486 0.000 2.410 99 R HA 0.306 4.658 4.340 0.020 0.000 0.288 99 R C -0.659 175.825 176.300 0.305 0.000 1.051 99 R CA -0.506 55.792 56.100 0.330 0.000 1.021 99 R CB 0.855 31.307 30.300 0.252 0.000 1.032 99 R HN 0.408 nan 8.270 nan 0.000 0.481 100 M N 3.043 122.793 119.600 0.251 0.000 2.134 100 M HA 0.275 4.767 4.480 0.020 0.000 0.310 100 M C -1.268 175.070 176.300 0.064 0.000 0.966 100 M CA -1.008 54.404 55.300 0.187 0.000 0.922 100 M CB 1.454 34.230 32.600 0.293 0.000 1.537 100 M HN 0.367 nan 8.290 nan 0.000 0.424 101 R N 4.179 124.659 120.500 -0.033 0.000 2.320 101 R HA 0.400 4.752 4.340 0.020 0.000 0.319 101 R C -1.092 175.097 176.300 -0.185 0.000 0.969 101 R CA -0.230 55.822 56.100 -0.080 0.000 0.857 101 R CB 0.457 30.750 30.300 -0.011 0.000 1.160 101 R HN 0.815 nan 8.270 nan 0.000 0.491 102 C N 3.610 122.587 119.300 -0.538 0.000 2.604 102 C HA 0.226 4.698 4.460 0.020 0.000 0.396 102 C C 1.901 176.726 174.990 -0.275 0.000 1.282 102 C CA -0.547 58.093 59.018 -0.631 0.000 2.292 102 C CB 0.582 27.413 27.740 -1.514 0.000 2.633 102 C HN 0.806 nan 8.230 nan 0.000 0.620 103 V N 3.238 123.067 119.914 -0.141 0.000 3.078 103 V HA -0.047 4.085 4.120 0.020 0.000 0.265 103 V C 1.900 178.044 176.094 0.083 0.000 1.122 103 V CA 1.988 64.183 62.300 -0.175 0.000 1.141 103 V CB -0.726 31.061 31.823 -0.060 0.000 0.735 103 V HN 0.960 nan 8.190 nan 0.000 0.498 104 E N 0.388 120.553 120.200 -0.059 0.000 2.463 104 E HA 0.380 4.742 4.350 0.020 0.000 0.191 104 E C 1.080 177.539 176.600 -0.236 0.000 1.083 104 E CA 0.518 56.840 56.400 -0.130 0.000 0.872 104 E CB 0.007 29.696 29.700 -0.018 0.000 0.966 104 E HN 0.599 nan 8.360 nan 0.000 0.491 105 A N 0.790 123.556 122.820 -0.090 0.000 3.031 105 A HA -0.131 4.201 4.320 0.020 0.000 0.244 105 A C -0.191 177.448 177.584 0.092 0.000 1.341 105 A CA 0.903 52.931 52.037 -0.014 0.000 0.943 105 A CB -2.382 16.551 19.000 -0.112 0.000 1.122 105 A HN 0.544 nan 8.150 nan 0.000 0.760 106 W N -0.637 120.688 121.300 0.041 0.000 2.864 106 W HA 0.791 5.464 4.660 0.021 0.000 0.343 106 W C -0.145 176.432 176.519 0.098 0.000 1.109 106 W CA -0.271 57.106 57.345 0.053 0.000 1.192 106 W CB 1.101 30.594 29.460 0.055 0.000 1.426 106 W HN 1.032 nan 8.180 nan 0.000 0.529 107 S N 2.036 117.972 115.700 0.393 0.000 2.627 107 S HA 0.863 5.345 4.470 0.020 0.000 0.283 107 S C -0.959 173.858 174.600 0.362 0.000 1.127 107 S CA -0.984 57.390 58.200 0.289 0.000 0.863 107 S CB 2.705 66.059 63.200 0.257 0.000 1.121 107 S HN 0.618 nan 8.310 nan 0.000 0.479 108 M N 0.856 120.652 119.600 0.328 0.000 2.618 108 M HA 0.555 5.047 4.480 0.020 0.000 0.281 108 M C -1.758 174.741 176.300 0.332 0.000 1.267 108 M CA -0.856 54.597 55.300 0.254 0.000 0.845 108 M CB 2.602 35.342 32.600 0.232 0.000 1.732 108 M HN 0.522 nan 8.290 nan 0.000 0.461 109 V N 2.308 122.408 119.914 0.309 0.000 2.376 109 V HA 0.548 4.680 4.120 0.020 0.000 0.287 109 V C -0.986 175.102 176.094 -0.010 0.000 1.015 109 V CA -0.632 61.795 62.300 0.211 0.000 0.834 109 V CB 1.768 33.751 31.823 0.266 0.000 1.001 109 V HN 0.593 nan 8.190 nan 0.000 0.428 110 V N 7.325 127.120 119.914 -0.199 0.000 2.588 110 V HA 0.494 4.626 4.120 0.020 0.000 0.304 110 V C -2.403 173.210 176.094 -0.802 0.000 1.042 110 V CA -1.876 60.036 62.300 -0.648 0.000 0.877 110 V CB 2.655 33.778 31.823 -1.166 0.000 0.996 110 V HN 0.701 nan 8.190 nan 0.000 0.425 111 P HA 0.207 nan 4.420 nan 0.000 0.251 111 P C -0.712 176.206 177.300 -0.636 0.000 1.718 111 P CA -0.329 62.380 63.100 -0.651 0.000 1.119 111 P CB 0.017 31.328 31.700 -0.649 0.000 1.762 112 W N 3.302 124.375 121.300 -0.377 0.000 2.129 112 W HA 0.408 5.081 4.660 0.023 0.000 0.349 112 W C 0.697 176.969 176.519 -0.412 0.000 1.279 112 W CA -0.585 56.542 57.345 -0.363 0.000 1.306 112 W CB 0.626 29.873 29.460 -0.354 0.000 1.140 112 W HN 0.132 nan 8.180 nan 0.000 0.613 113 I N 1.914 122.433 120.570 -0.084 0.000 2.478 113 I HA 0.711 4.893 4.170 0.020 0.000 0.287 113 I C 0.390 176.415 176.117 -0.153 0.000 1.042 113 I CA -0.390 60.778 61.300 -0.221 0.000 1.067 113 I CB 1.423 39.191 38.000 -0.387 0.000 1.233 113 I HN 0.612 nan 8.210 nan 0.000 0.431 114 G N 5.152 113.865 108.800 -0.145 0.000 2.494 114 G HA2 0.611 4.583 3.960 0.020 0.000 0.308 114 G HA3 0.611 4.583 3.960 0.020 0.000 0.308 114 G C -1.880 172.963 174.900 -0.095 0.000 1.263 114 G CA -0.568 44.404 45.100 -0.212 0.000 0.840 114 G HN 0.454 nan 8.290 nan 0.000 0.479 115 F N -0.944 118.921 119.950 -0.141 0.000 2.565 115 F HA 0.811 5.348 4.527 0.017 0.000 0.313 115 F C -2.620 173.015 175.800 -0.276 0.000 1.091 115 F CA -3.288 54.608 58.000 -0.175 0.000 0.915 115 F CB 1.613 40.505 39.000 -0.181 0.000 1.208 115 F HN 0.313 nan 8.300 nan 0.000 0.453 116 P HA -0.060 nan 4.420 nan 0.000 0.265 116 P C 0.720 177.830 177.300 -0.316 0.000 1.193 116 P CA -0.105 62.820 63.100 -0.292 0.000 0.765 116 P CB 1.349 32.781 31.700 -0.446 0.000 0.823 117 L N 4.792 125.882 121.223 -0.223 0.000 2.127 117 L HA -0.213 4.138 4.340 0.020 0.000 0.211 117 L C 2.451 179.281 176.870 -0.067 0.000 1.089 117 L CA 2.159 56.938 54.840 -0.101 0.000 0.757 117 L CB -1.767 40.287 42.059 -0.009 0.000 0.899 117 L HN 0.527 nan 8.230 nan 0.000 0.434 118 H N -1.693 117.396 119.070 0.031 0.000 2.457 118 H HA -0.113 4.452 4.556 0.015 0.000 0.297 118 H C 1.916 177.250 175.328 0.011 0.000 1.092 118 H CA 1.663 57.728 56.048 0.030 0.000 1.309 118 H CB -0.659 29.119 29.762 0.027 0.000 1.382 118 H HN 0.368 nan 8.280 nan 0.000 0.535 119 K N 0.212 120.472 120.400 -0.233 0.000 2.097 119 K HA -0.025 4.307 4.320 0.020 0.000 0.205 119 K C 2.180 178.703 176.600 -0.129 0.000 1.050 119 K CA 1.154 57.371 56.287 -0.116 0.000 0.938 119 K CB -0.084 32.231 32.500 -0.308 0.000 0.718 119 K HN 0.336 nan 8.250 nan 0.000 0.442 120 L N 1.079 122.131 121.223 -0.284 0.000 2.072 120 L HA -0.097 4.255 4.340 0.020 0.000 0.205 120 L C 2.020 178.943 176.870 0.088 0.000 1.079 120 L CA 0.913 55.703 54.840 -0.084 0.000 0.752 120 L CB -0.014 42.030 42.059 -0.025 0.000 0.906 120 L HN 0.173 nan 8.230 nan 0.000 0.436 121 L N -0.471 120.796 121.223 0.073 0.000 2.201 121 L HA -0.138 4.214 4.340 0.020 0.000 0.212 121 L C 2.765 179.692 176.870 0.094 0.000 1.105 121 L CA 0.807 55.700 54.840 0.087 0.000 0.775 121 L CB -0.724 41.387 42.059 0.087 0.000 0.913 121 L HN 0.310 nan 8.230 nan 0.000 0.440 122 A N 0.373 123.260 122.820 0.112 0.000 1.902 122 A HA -0.160 4.172 4.320 0.020 0.000 0.217 122 A C 2.237 179.883 177.584 0.103 0.000 1.181 122 A CA 1.217 53.319 52.037 0.109 0.000 0.623 122 A CB -0.600 18.480 19.000 0.135 0.000 0.818 122 A HN 0.337 nan 8.150 nan 0.000 0.443 123 L N -0.983 120.319 121.223 0.133 0.000 2.079 123 L HA -0.231 4.121 4.340 0.020 0.000 0.210 123 L C 2.892 179.816 176.870 0.089 0.000 1.081 123 L CA 1.300 56.213 54.840 0.123 0.000 0.752 123 L CB -0.518 41.645 42.059 0.174 0.000 0.896 123 L HN 0.484 nan 8.230 nan 0.000 0.433 124 A N -0.979 121.894 122.820 0.087 0.000 2.132 124 A HA -0.032 4.300 4.320 0.020 0.000 0.213 124 A C 0.597 178.212 177.584 0.051 0.000 1.154 124 A CA -0.046 52.030 52.037 0.065 0.000 0.753 124 A CB -0.099 18.939 19.000 0.063 0.000 0.826 124 A HN 0.489 nan 8.150 nan 0.000 0.469 125 E N -0.185 120.047 120.200 0.054 0.000 2.811 125 E HA -0.123 4.239 4.350 0.020 0.000 0.150 125 E C -2.537 174.084 176.600 0.035 0.000 1.823 125 E CA 0.311 56.736 56.400 0.043 0.000 0.661 125 E CB -1.184 28.538 29.700 0.037 0.000 1.086 125 E HN 0.508 nan 8.360 nan 0.000 0.354 126 P HA -0.067 nan 4.420 nan 0.000 0.267 126 P C 0.408 177.721 177.300 0.022 0.000 1.209 126 P CA 0.141 63.258 63.100 0.028 0.000 0.763 126 P CB 0.819 32.536 31.700 0.029 0.000 0.816 127 T N -0.443 114.124 114.554 0.021 0.000 2.701 127 T HA 0.039 4.401 4.350 0.020 0.000 0.303 127 T C 1.613 176.323 174.700 0.016 0.000 1.030 127 T CA 0.182 62.292 62.100 0.017 0.000 1.010 127 T CB -0.162 68.716 68.868 0.017 0.000 1.007 127 T HN 0.401 nan 8.240 nan 0.000 0.532 128 S N 0.462 116.170 115.700 0.013 0.000 2.507 128 S HA -0.089 4.393 4.470 0.020 0.000 0.235 128 S C 1.421 176.029 174.600 0.014 0.000 0.988 128 S CA 0.394 58.600 58.200 0.011 0.000 0.944 128 S CB -0.624 62.581 63.200 0.009 0.000 0.762 128 S HN 0.725 nan 8.310 nan 0.000 0.526 129 N N 2.034 120.745 118.700 0.019 0.000 2.424 129 N HA 0.211 4.963 4.740 0.020 0.000 0.178 129 N C 0.450 175.982 175.510 0.036 0.000 1.060 129 N CA 0.666 53.732 53.050 0.026 0.000 0.901 129 N CB -0.125 38.377 38.487 0.026 0.000 0.979 129 N HN 0.567 nan 8.380 nan 0.000 0.451 130 A N 1.275 124.113 122.820 0.030 0.000 2.438 130 A HA 0.152 4.484 4.320 0.020 0.000 0.280 130 A C 0.953 178.548 177.584 0.019 0.000 1.160 130 A CA 0.113 52.172 52.037 0.037 0.000 0.821 130 A CB 0.265 19.281 19.000 0.027 0.000 1.101 130 A HN 0.125 nan 8.150 nan 0.000 0.515 131 K N 1.191 121.614 120.400 0.037 0.000 2.435 131 K HA 0.194 4.526 4.320 0.020 0.000 0.199 131 K C -1.019 175.380 176.600 -0.335 0.000 1.153 131 K CA 0.546 56.766 56.287 -0.112 0.000 0.974 131 K CB 0.635 33.096 32.500 -0.064 0.000 0.997 131 K HN 0.750 nan 8.250 nan 0.000 0.547 132 Y N -0.308 120.027 120.300 0.058 0.000 2.588 132 Y HA 0.376 4.938 4.550 0.020 0.000 0.343 132 Y C -0.574 175.347 175.900 0.037 0.000 1.065 132 Y CA -1.286 56.868 58.100 0.090 0.000 1.038 132 Y CB 1.797 40.312 38.460 0.092 0.000 1.297 132 Y HN -0.411 nan 8.280 nan 0.000 0.467 133 V N 1.943 121.975 119.914 0.197 0.000 2.409 133 V HA 0.808 4.940 4.120 0.020 0.000 0.291 133 V C -0.365 175.627 176.094 -0.169 0.000 1.020 133 V CA -0.894 61.356 62.300 -0.083 0.000 0.848 133 V CB 1.182 32.888 31.823 -0.195 0.000 0.990 133 V HN 0.854 nan 8.190 nan 0.000 0.430 134 A N 5.180 127.855 122.820 -0.241 0.000 2.304 134 A HA 0.914 5.246 4.320 0.020 0.000 0.323 134 A C -1.015 176.404 177.584 -0.276 0.000 1.195 134 A CA -0.285 51.683 52.037 -0.115 0.000 0.826 134 A CB 0.448 19.439 19.000 -0.014 0.000 1.184 134 A HN 0.617 nan 8.150 nan 0.000 0.496 135 F N 0.504 120.509 119.950 0.091 0.000 2.522 135 F HA 0.635 5.179 4.527 0.027 0.000 0.324 135 F C 0.469 176.337 175.800 0.114 0.000 1.077 135 F CA -0.416 57.639 58.000 0.091 0.000 0.944 135 F CB 2.072 41.115 39.000 0.073 0.000 1.175 135 F HN 0.649 nan 8.300 nan 0.000 0.468 136 E N 1.023 121.408 120.200 0.310 0.000 2.275 136 E HA 0.367 4.729 4.350 0.020 0.000 0.270 136 E C -1.286 175.477 176.600 0.272 0.000 0.882 136 E CA -0.569 55.983 56.400 0.253 0.000 0.758 136 E CB 1.761 31.561 29.700 0.167 0.000 1.195 136 E HN 0.635 nan 8.360 nan 0.000 0.419 137 T N 3.610 118.345 114.554 0.301 0.000 2.868 137 T HA 0.213 4.575 4.350 0.020 0.000 0.292 137 T C 0.749 175.631 174.700 0.303 0.000 1.028 137 T CA -0.374 61.916 62.100 0.316 0.000 1.059 137 T CB 0.491 69.565 68.868 0.343 0.000 0.991 137 T HN 0.498 nan 8.240 nan 0.000 0.531 138 I N 1.986 122.750 120.570 0.322 0.000 2.892 138 I HA 0.095 4.277 4.170 0.020 0.000 0.287 138 I C -0.702 175.557 176.117 0.237 0.000 1.205 138 I CA -0.255 61.173 61.300 0.214 0.000 1.409 138 I CB 0.336 38.441 38.000 0.176 0.000 1.367 138 I HN 0.654 nan 8.210 nan 0.000 0.597 139 Y N 7.103 127.431 120.300 0.047 0.000 2.388 139 Y HA 0.620 5.182 4.550 0.020 0.000 0.328 139 Y C -0.522 175.372 175.900 -0.011 0.000 0.963 139 Y CA -0.668 57.450 58.100 0.030 0.000 1.240 139 Y CB 0.986 39.470 38.460 0.040 0.000 1.118 139 Y HN 0.552 nan 8.280 nan 0.000 0.484 140 A N 8.856 131.398 122.820 -0.464 0.000 3.266 140 A HA 0.360 4.691 4.320 0.020 0.000 0.310 140 A C -2.280 175.020 177.584 -0.474 0.000 1.066 140 A CA -1.257 50.535 52.037 -0.409 0.000 0.839 140 A CB 0.275 19.179 19.000 -0.159 0.000 1.192 140 A HN 0.626 nan 8.150 nan 0.000 0.496 141 P HA -0.234 nan 4.420 nan 0.000 0.217 141 P C 0.738 177.882 177.300 -0.262 0.000 1.148 141 P CA 1.401 64.226 63.100 -0.457 0.000 0.828 141 P CB 0.306 31.757 31.700 -0.416 0.000 0.783 142 E N -0.741 119.334 120.200 -0.209 0.000 2.511 142 E HA -0.082 4.280 4.350 0.020 0.000 0.196 142 E C 1.565 178.110 176.600 -0.090 0.000 1.066 142 E CA 0.470 56.798 56.400 -0.120 0.000 0.871 142 E CB -0.064 29.584 29.700 -0.087 0.000 0.863 142 E HN 0.475 nan 8.360 nan 0.000 0.520 143 Q N -0.881 118.853 119.800 -0.110 0.000 2.210 143 Q HA 0.246 4.598 4.340 0.020 0.000 0.252 143 Q C 0.049 176.022 176.000 -0.046 0.000 0.811 143 Q CA 0.001 55.785 55.803 -0.033 0.000 0.953 143 Q CB 0.956 29.705 28.738 0.018 0.000 1.136 143 Q HN 0.112 nan 8.270 nan 0.000 0.491 144 M N 2.688 122.145 119.600 -0.238 0.000 2.131 144 M HA 0.242 4.734 4.480 0.020 0.000 0.345 144 M C -1.930 174.139 176.300 -0.386 0.000 1.060 144 M CA -1.963 53.040 55.300 -0.495 0.000 1.011 144 M CB 1.246 33.389 32.600 -0.761 0.000 1.328 144 M HN -0.143 nan 8.290 nan 0.000 0.396 145 P HA -0.203 nan 4.420 nan 0.000 0.217 145 P C 1.289 178.468 177.300 -0.201 0.000 1.148 145 P CA 1.848 64.853 63.100 -0.159 0.000 0.834 145 P CB 0.031 31.690 31.700 -0.069 0.000 0.783 146 G N 0.115 108.727 108.800 -0.313 0.000 2.448 146 G HA2 -0.223 3.749 3.960 0.020 0.000 0.219 146 G HA3 -0.223 3.749 3.960 0.020 0.000 0.219 146 G C 1.388 176.064 174.900 -0.373 0.000 1.127 146 G CA 0.219 45.138 45.100 -0.302 0.000 0.766 146 G HN 0.383 nan 8.290 nan 0.000 0.552 147 Q N -0.334 119.167 119.800 -0.498 0.000 2.291 147 Q HA 0.155 4.507 4.340 0.020 0.000 0.211 147 Q C 1.169 177.094 176.000 -0.125 0.000 0.925 147 Q CA 0.199 55.768 55.803 -0.391 0.000 0.949 147 Q CB 0.261 28.734 28.738 -0.441 0.000 1.015 147 Q HN 0.564 nan 8.270 nan 0.000 0.477 148 Q N -0.566 119.176 119.800 -0.096 0.000 2.040 148 Q HA 0.092 4.444 4.340 0.020 0.000 0.212 148 Q C -0.563 175.438 176.000 0.002 0.000 0.766 148 Q CA 0.007 55.790 55.803 -0.033 0.000 0.967 148 Q CB 1.372 30.077 28.738 -0.056 0.000 1.202 148 Q HN 0.094 nan 8.270 nan 0.000 0.446 149 D N 0.508 120.913 120.400 0.008 0.000 2.575 149 D HA 0.150 4.802 4.640 0.020 0.000 0.250 149 D C 0.686 177.030 176.300 0.073 0.000 1.279 149 D CA -0.213 53.813 54.000 0.045 0.000 0.925 149 D CB 1.019 41.844 40.800 0.043 0.000 1.261 149 D HN -0.109 nan 8.370 nan 0.000 0.567 150 R N 2.311 122.868 120.500 0.094 0.000 2.154 150 R HA -0.186 4.166 4.340 0.020 0.000 0.248 150 R C 1.631 177.995 176.300 0.106 0.000 1.155 150 R CA 1.170 57.331 56.100 0.102 0.000 0.979 150 R CB -0.540 29.819 30.300 0.098 0.000 0.869 150 R HN 0.527 nan 8.270 nan 0.000 0.452 151 F N 0.402 120.364 119.950 0.019 0.000 2.317 151 F HA 0.030 4.569 4.527 0.021 0.000 0.293 151 F C 2.065 177.857 175.800 -0.013 0.000 1.085 151 F CA 0.439 58.444 58.000 0.008 0.000 1.390 151 F CB 0.073 39.075 39.000 0.003 0.000 1.077 151 F HN -0.218 nan 8.300 nan 0.000 0.517 152 I N 0.716 121.261 120.570 -0.042 0.000 2.286 152 I HA -0.161 4.021 4.170 0.020 0.000 0.248 152 I C 2.479 178.476 176.117 -0.200 0.000 1.115 152 I CA 1.598 62.827 61.300 -0.119 0.000 1.392 152 I CB -2.129 35.863 38.000 -0.012 0.000 1.065 152 I HN 0.267 nan 8.210 nan 0.000 0.418 153 G N -0.375 108.373 108.800 -0.086 0.000 3.124 153 G HA2 0.223 4.195 3.960 0.020 0.000 0.212 153 G HA3 0.223 4.195 3.960 0.020 0.000 0.212 153 G C 1.388 176.345 174.900 0.096 0.000 1.181 153 G CA 0.438 45.580 45.100 0.069 0.000 0.803 153 G HN 0.572 nan 8.290 nan 0.000 0.529 154 G N -0.771 107.909 108.800 -0.199 0.000 2.180 154 G HA2 0.088 4.060 3.960 0.020 0.000 0.263 154 G HA3 0.088 4.060 3.960 0.020 0.000 0.263 154 G C 1.322 176.188 174.900 -0.056 0.000 0.989 154 G CA 1.035 46.031 45.100 -0.173 0.000 0.692 154 G HN 1.867 nan 8.290 nan 0.000 0.526 155 G N -1.516 107.262 108.800 -0.036 0.000 2.162 155 G HA2 -0.246 3.726 3.960 0.020 0.000 0.260 155 G HA3 -0.246 3.726 3.960 0.020 0.000 0.260 155 G C 0.508 175.313 174.900 -0.158 0.000 0.976 155 G CA 0.632 45.703 45.100 -0.047 0.000 0.655 155 G HN 1.345 nan 8.290 nan 0.000 0.533 156 L N -0.017 121.044 121.223 -0.269 0.000 2.452 156 L HA 0.330 4.682 4.340 0.020 0.000 0.267 156 L C 1.106 177.592 176.870 -0.640 0.000 1.188 156 L CA -0.270 54.208 54.840 -0.603 0.000 0.821 156 L CB 0.710 42.242 42.059 -0.877 0.000 1.102 156 L HN 0.160 nan 8.230 nan 0.000 0.470 157 K N 2.138 122.194 120.400 -0.573 0.000 2.285 157 K HA 0.261 4.593 4.320 0.020 0.000 0.286 157 K C -1.282 175.037 176.600 -0.468 0.000 1.072 157 K CA -0.320 55.742 56.287 -0.375 0.000 0.913 157 K CB 0.465 32.810 32.500 -0.258 0.000 1.067 157 K HN 0.295 nan 8.250 nan 0.000 0.479 158 Y N 3.937 124.223 120.300 -0.023 0.000 2.403 158 Y HA 0.320 4.881 4.550 0.019 0.000 0.323 158 Y C -1.467 174.415 175.900 -0.031 0.000 1.226 158 Y CA -1.922 56.207 58.100 0.048 0.000 1.235 158 Y CB 0.688 39.251 38.460 0.171 0.000 1.248 158 Y HN 0.613 nan 8.280 nan 0.000 0.489 159 P HA 0.011 nan 4.420 nan 0.000 0.274 159 P C -1.119 176.345 177.300 0.272 0.000 1.237 159 P CA -0.338 62.981 63.100 0.365 0.000 0.793 159 P CB 0.737 32.620 31.700 0.306 0.000 0.977 160 Y N 1.240 121.691 120.300 0.251 0.000 2.702 160 Y HA 0.211 4.772 4.550 0.018 0.000 0.336 160 Y C 0.183 176.142 175.900 0.099 0.000 1.235 160 Y CA 0.802 58.971 58.100 0.115 0.000 1.492 160 Y CB 0.412 38.993 38.460 0.200 0.000 1.308 160 Y HN 0.192 nan 8.280 nan 0.000 0.589 161 V N 5.771 125.728 119.914 0.071 0.000 3.012 161 V HA 0.556 4.688 4.120 0.020 0.000 0.307 161 V C -1.241 174.925 176.094 0.119 0.000 1.166 161 V CA -0.457 61.930 62.300 0.145 0.000 0.974 161 V CB 2.149 34.001 31.823 0.048 0.000 1.040 161 V HN 0.862 nan 8.190 nan 0.000 0.428 162 E N 1.773 122.121 120.200 0.246 0.000 2.458 162 E HA 0.827 5.189 4.350 0.020 0.000 0.278 162 E C -0.630 176.176 176.600 0.343 0.000 1.004 162 E CA -0.122 56.419 56.400 0.235 0.000 0.823 162 E CB 2.295 32.121 29.700 0.210 0.000 1.396 162 E HN 1.106 nan 8.360 nan 0.000 0.463 163 G N 0.200 109.161 108.800 0.268 0.000 2.698 163 G HA2 0.678 4.650 3.960 0.020 0.000 0.293 163 G HA3 0.678 4.650 3.960 0.020 0.000 0.293 163 G C -1.554 173.480 174.900 0.225 0.000 1.437 163 G CA -0.458 44.871 45.100 0.381 0.000 0.852 163 G HN 0.228 nan 8.290 nan 0.000 0.499 164 L N -0.058 121.431 121.223 0.443 0.000 2.376 164 L HA 0.615 4.967 4.340 0.020 0.000 0.258 164 L C 0.366 177.561 176.870 0.540 0.000 1.013 164 L CA -1.084 53.981 54.840 0.375 0.000 0.822 164 L CB 2.729 44.983 42.059 0.326 0.000 1.388 164 L HN 0.556 nan 8.230 nan 0.000 0.413 165 R N 0.052 120.846 120.500 0.489 0.000 2.641 165 R HA 0.124 4.476 4.340 0.020 0.000 0.269 165 R C 0.943 177.309 176.300 0.109 0.000 1.074 165 R CA -0.359 55.854 56.100 0.188 0.000 1.133 165 R CB 0.699 31.145 30.300 0.244 0.000 1.029 165 R HN 0.516 nan 8.270 nan 0.000 0.488 166 L N 2.729 123.926 121.223 -0.043 0.000 2.012 166 L HA -0.221 4.131 4.340 0.020 0.000 0.210 166 L C 1.397 178.304 176.870 0.061 0.000 1.073 166 L CA 2.390 57.242 54.840 0.021 0.000 0.748 166 L CB -0.598 41.447 42.059 -0.024 0.000 0.891 166 L HN 0.889 nan 8.230 nan 0.000 0.431 167 D N -1.477 118.943 120.400 0.033 0.000 2.178 167 D HA -0.226 4.426 4.640 0.020 0.000 0.201 167 D C 1.729 178.098 176.300 0.115 0.000 0.980 167 D CA 1.589 55.614 54.000 0.041 0.000 0.842 167 D CB -0.511 40.278 40.800 -0.020 0.000 0.948 167 D HN 0.568 nan 8.370 nan 0.000 0.472 168 E N 0.476 120.786 120.200 0.182 0.000 2.072 168 E HA -0.046 4.316 4.350 0.020 0.000 0.191 168 E C 2.277 179.077 176.600 0.334 0.000 0.985 168 E CA 0.990 57.587 56.400 0.330 0.000 0.801 168 E CB -0.200 29.760 29.700 0.433 0.000 0.750 168 E HN 0.406 nan 8.360 nan 0.000 0.452 169 A N 1.219 124.190 122.820 0.252 0.000 1.972 169 A HA -0.145 4.187 4.320 0.020 0.000 0.219 169 A C 2.046 179.759 177.584 0.215 0.000 1.169 169 A CA 1.180 53.359 52.037 0.237 0.000 0.635 169 A CB -0.203 18.937 19.000 0.234 0.000 0.810 169 A HN 0.125 nan 8.150 nan 0.000 0.446 170 M N -0.411 119.307 119.600 0.195 0.000 2.561 170 M HA 0.071 4.563 4.480 0.020 0.000 0.238 170 M C 0.675 177.088 176.300 0.189 0.000 1.131 170 M CA 0.228 55.638 55.300 0.182 0.000 1.046 170 M CB -0.987 31.673 32.600 0.099 0.000 1.532 170 M HN 0.462 nan 8.290 nan 0.000 0.497 171 H N 3.389 122.539 119.070 0.133 0.000 2.871 171 H HA 0.042 4.610 4.556 0.019 0.000 0.355 171 H C -1.573 173.857 175.328 0.169 0.000 1.092 171 H CA -0.537 55.565 56.048 0.089 0.000 1.420 171 H CB 1.356 31.154 29.762 0.060 0.000 1.400 171 H HN -0.018 nan 8.280 nan 0.000 0.604 172 P HA -0.139 nan 4.420 nan 0.000 0.225 172 P C 1.511 178.929 177.300 0.195 0.000 1.148 172 P CA 0.430 63.623 63.100 0.154 0.000 0.779 172 P CB 0.406 32.134 31.700 0.047 0.000 0.780 173 L N 0.118 121.564 121.223 0.371 0.000 2.240 173 L HA 0.055 4.407 4.340 0.020 0.000 0.211 173 L C 1.360 178.239 176.870 0.016 0.000 1.106 173 L CA 1.220 56.122 54.840 0.103 0.000 0.793 173 L CB -1.402 40.735 42.059 0.131 0.000 0.927 173 L HN 0.019 nan 8.230 nan 0.000 0.446 174 T N 0.176 114.813 114.554 0.138 0.000 2.814 174 T HA 0.432 4.794 4.350 0.020 0.000 0.297 174 T C -0.359 174.268 174.700 -0.123 0.000 0.956 174 T CA -0.534 61.536 62.100 -0.051 0.000 1.123 174 T CB 0.168 69.024 68.868 -0.020 0.000 0.902 174 T HN 0.221 nan 8.240 nan 0.000 0.528 175 L N 2.439 123.526 121.223 -0.227 0.000 2.401 175 L HA 0.661 5.013 4.340 0.020 0.000 0.266 175 L C -0.431 176.161 176.870 -0.464 0.000 0.991 175 L CA -1.337 53.310 54.840 -0.323 0.000 0.818 175 L CB 2.139 44.018 42.059 -0.300 0.000 1.321 175 L HN 0.449 nan 8.230 nan 0.000 0.413 176 M N 2.967 122.191 119.600 -0.628 0.000 2.220 176 M HA 0.220 4.712 4.480 0.020 0.000 0.343 176 M C -0.256 175.574 176.300 -0.784 0.000 1.470 176 M CA 0.319 55.172 55.300 -0.745 0.000 1.161 176 M CB 0.401 32.370 32.600 -1.051 0.000 1.737 176 M HN 0.716 nan 8.290 nan 0.000 0.464 177 T N 3.637 117.847 114.554 -0.573 0.000 2.817 177 T HA 0.400 4.762 4.350 0.020 0.000 0.293 177 T C 1.287 175.783 174.700 -0.341 0.000 0.964 177 T CA -0.557 61.271 62.100 -0.454 0.000 1.085 177 T CB 1.080 69.607 68.868 -0.569 0.000 0.921 177 T HN 0.615 nan 8.240 nan 0.000 0.502 178 V N 0.122 119.902 119.914 -0.223 0.000 3.451 178 V HA 0.668 4.799 4.120 0.020 0.000 0.288 178 V C 0.612 176.660 176.094 -0.075 0.000 1.502 178 V CA 0.266 62.481 62.300 -0.143 0.000 1.026 178 V CB 0.019 31.799 31.823 -0.073 0.000 0.840 178 V HN 0.914 nan 8.190 nan 0.000 0.437 179 G N -0.949 107.819 108.800 -0.053 0.000 2.687 179 G HA2 0.662 4.634 3.960 0.020 0.000 0.291 179 G HA3 0.662 4.634 3.960 0.020 0.000 0.291 179 G C -1.961 172.950 174.900 0.018 0.000 1.420 179 G CA -0.203 44.885 45.100 -0.020 0.000 0.796 179 G HN 0.833 nan 8.290 nan 0.000 0.485 180 V N -1.188 118.721 119.914 -0.008 0.000 3.098 180 V HA 0.515 4.647 4.120 0.020 0.000 0.294 180 V C -1.028 175.046 176.094 -0.035 0.000 1.351 180 V CA -0.607 61.655 62.300 -0.064 0.000 0.999 180 V CB 1.401 33.237 31.823 0.022 0.000 1.104 180 V HN 1.316 nan 8.190 nan 0.000 0.438 181 Y N 5.013 125.206 120.300 -0.179 0.000 3.001 181 Y HA -0.148 4.414 4.550 0.021 0.000 0.199 181 Y C 1.535 177.402 175.900 -0.055 0.000 1.320 181 Y CA 2.087 60.119 58.100 -0.114 0.000 0.974 181 Y CB -0.986 37.422 38.460 -0.086 0.000 1.291 181 Y HN 1.819 nan 8.280 nan 0.000 0.465 182 G N -0.698 108.093 108.800 -0.014 0.000 2.270 182 G HA2 -0.367 3.605 3.960 0.020 0.000 0.268 182 G HA3 -0.367 3.605 3.960 0.020 0.000 0.268 182 G C 0.533 175.532 174.900 0.165 0.000 0.982 182 G CA 0.962 46.152 45.100 0.150 0.000 0.628 182 G HN 0.517 nan 8.290 nan 0.000 0.544 183 K N -0.052 120.399 120.400 0.085 0.000 2.352 183 K HA 0.773 5.105 4.320 0.020 0.000 0.240 183 K C 0.354 176.986 176.600 0.052 0.000 1.017 183 K CA -0.476 55.863 56.287 0.087 0.000 0.851 183 K CB 1.757 34.308 32.500 0.085 0.000 1.261 183 K HN 0.545 nan 8.250 nan 0.000 0.451 184 A N 1.529 124.384 122.820 0.059 0.000 2.511 184 A HA 0.124 4.456 4.320 0.020 0.000 0.242 184 A C 0.146 177.751 177.584 0.035 0.000 1.069 184 A CA -0.198 51.863 52.037 0.040 0.000 0.763 184 A CB -0.380 18.653 19.000 0.055 0.000 1.001 184 A HN 0.646 nan 8.150 nan 0.000 0.498 185 L N 3.334 124.568 121.223 0.019 0.000 2.615 185 L HA 0.017 4.369 4.340 0.020 0.000 0.284 185 L C -1.809 175.078 176.870 0.028 0.000 1.237 185 L CA -0.765 54.094 54.840 0.032 0.000 0.905 185 L CB -0.014 42.042 42.059 -0.005 0.000 1.149 185 L HN 0.510 nan 8.230 nan 0.000 0.499 186 P HA 0.102 nan 4.420 nan 0.000 0.274 186 P C -1.863 175.452 177.300 0.026 0.000 1.237 186 P CA -1.275 61.841 63.100 0.027 0.000 0.793 186 P CB 0.252 31.972 31.700 0.033 0.000 0.977 187 P HA -0.220 nan 4.420 nan 0.000 0.216 187 P C 0.924 178.284 177.300 0.100 0.000 1.150 187 P CA 1.758 64.861 63.100 0.005 0.000 0.837 187 P CB 0.022 31.660 31.700 -0.103 0.000 0.786 188 Q N 0.379 120.214 119.800 0.057 0.000 2.234 188 Q HA -0.152 4.200 4.340 0.020 0.000 0.206 188 Q C 1.390 177.556 176.000 0.276 0.000 0.980 188 Q CA 1.578 57.495 55.803 0.190 0.000 0.869 188 Q CB -1.191 27.606 28.738 0.099 0.000 0.912 188 Q HN 0.455 nan 8.270 nan 0.000 0.436 189 N N -0.904 117.883 118.700 0.145 0.000 2.314 189 N HA 0.247 4.999 4.740 0.020 0.000 0.200 189 N C 0.119 175.574 175.510 -0.091 0.000 1.135 189 N CA 0.500 53.588 53.050 0.065 0.000 0.835 189 N CB 1.076 39.656 38.487 0.155 0.000 0.989 189 N HN 0.335 nan 8.380 nan 0.000 0.478 190 G N -0.412 108.352 108.800 -0.061 0.000 2.134 190 G HA2 -0.195 3.777 3.960 0.020 0.000 0.209 190 G HA3 -0.195 3.777 3.960 0.020 0.000 0.209 190 G C 0.239 175.077 174.900 -0.104 0.000 0.993 190 G CA -0.228 44.769 45.100 -0.171 0.000 0.669 190 G HN 0.521 nan 8.290 nan 0.000 0.519 191 A N 0.640 123.430 122.820 -0.051 0.000 2.587 191 A HA 0.496 4.828 4.320 0.020 0.000 0.233 191 A C -0.063 177.293 177.584 -0.381 0.000 1.049 191 A CA 0.516 52.462 52.037 -0.152 0.000 0.754 191 A CB 0.459 19.418 19.000 -0.069 0.000 0.977 191 A HN 0.279 nan 8.150 nan 0.000 0.509 192 P HA 0.194 nan 4.420 nan 0.000 0.267 192 P C -0.501 176.579 177.300 -0.367 0.000 1.289 192 P CA 0.362 63.206 63.100 -0.426 0.000 0.866 192 P CB 0.230 31.672 31.700 -0.429 0.000 1.309 193 V N 0.124 119.806 119.914 -0.387 0.000 2.733 193 V HA 0.564 4.696 4.120 0.020 0.000 0.306 193 V C -0.299 175.652 176.094 -0.237 0.000 1.084 193 V CA -0.747 61.398 62.300 -0.258 0.000 0.905 193 V CB 2.948 34.684 31.823 -0.147 0.000 1.010 193 V HN -0.025 nan 8.190 nan 0.000 0.424 194 R N 2.757 123.079 120.500 -0.296 0.000 2.740 194 R HA 0.707 5.059 4.340 0.020 0.000 0.273 194 R C -2.195 173.838 176.300 -0.446 0.000 0.998 194 R CA -0.776 55.109 56.100 -0.358 0.000 0.900 194 R CB 2.565 32.623 30.300 -0.403 0.000 1.223 194 R HN 0.680 nan 8.270 nan 0.000 0.466 195 L N 3.316 124.246 121.223 -0.489 0.000 2.322 195 L HA 0.585 4.937 4.340 0.020 0.000 0.279 195 L C -0.995 175.509 176.870 -0.610 0.000 1.036 195 L CA -0.389 54.114 54.840 -0.562 0.000 0.807 195 L CB 1.208 42.851 42.059 -0.694 0.000 1.226 195 L HN 0.469 nan 8.230 nan 0.000 0.433 196 I N 5.674 125.884 120.570 -0.599 0.000 2.534 196 I HA 0.341 4.523 4.170 0.020 0.000 0.288 196 I C -1.164 174.638 176.117 -0.525 0.000 1.077 196 I CA -0.460 60.478 61.300 -0.603 0.000 1.051 196 I CB 2.088 39.641 38.000 -0.744 0.000 1.234 196 I HN 0.275 nan 8.210 nan 0.000 0.425 197 V N 8.390 127.944 119.914 -0.600 0.000 2.380 197 V HA 0.241 4.373 4.120 0.020 0.000 0.272 197 V C -1.409 174.213 176.094 -0.787 0.000 1.011 197 V CA -0.891 60.914 62.300 -0.824 0.000 0.826 197 V CB 1.531 32.773 31.823 -0.968 0.000 1.040 197 V HN 0.571 nan 8.190 nan 0.000 0.441 198 P HA -0.122 nan 4.420 nan 0.000 0.222 198 P C 1.137 178.324 177.300 -0.189 0.000 1.147 198 P CA 1.236 64.034 63.100 -0.503 0.000 0.790 198 P CB 0.176 31.262 31.700 -1.024 0.000 0.780 199 W N 0.439 121.608 121.300 -0.218 0.000 3.290 199 W HA 0.399 5.069 4.660 0.015 0.000 0.287 199 W C 0.213 176.671 176.519 -0.103 0.000 1.288 199 W CA -0.534 56.821 57.345 0.016 0.000 1.725 199 W CB -0.352 29.151 29.460 0.071 0.000 1.103 199 W HN -0.272 nan 8.180 nan 0.000 0.670 200 K N 0.189 120.208 120.400 -0.635 0.000 2.295 200 K HA 0.296 4.628 4.320 0.020 0.000 0.239 200 K C -0.931 175.291 176.600 -0.631 0.000 0.991 200 K CA -1.258 54.627 56.287 -0.672 0.000 0.845 200 K CB 1.525 33.540 32.500 -0.809 0.000 1.197 200 K HN -0.182 nan 8.250 nan 0.000 0.441 201 Y N -0.231 119.782 120.300 -0.478 0.000 2.550 201 Y HA -0.098 4.464 4.550 0.020 0.000 0.343 201 Y C 1.855 177.389 175.900 -0.610 0.000 1.245 201 Y CA 0.387 58.192 58.100 -0.492 0.000 1.462 201 Y CB 0.447 38.629 38.460 -0.464 0.000 1.340 201 Y HN 0.914 nan 8.280 nan 0.000 0.604 202 G N 2.300 110.952 108.800 -0.247 0.000 2.475 202 G HA2 -0.339 3.632 3.960 0.020 0.000 0.220 202 G HA3 -0.339 3.632 3.960 0.020 0.000 0.220 202 G C 1.310 176.070 174.900 -0.235 0.000 1.125 202 G CA 1.061 46.005 45.100 -0.260 0.000 0.755 202 G HN 0.803 nan 8.290 nan 0.000 0.565 203 F N 0.851 120.688 119.950 -0.189 0.000 2.408 203 F HA 0.194 4.733 4.527 0.020 0.000 0.300 203 F C 2.059 177.843 175.800 -0.027 0.000 1.090 203 F CA 0.837 58.754 58.000 -0.139 0.000 1.427 203 F CB -0.181 38.594 39.000 -0.375 0.000 1.070 203 F HN -0.069 nan 8.300 nan 0.000 0.549 204 K N 1.261 121.440 120.400 -0.368 0.000 2.296 204 K HA 0.120 4.452 4.320 0.020 0.000 0.200 204 K C 1.329 177.746 176.600 -0.305 0.000 1.048 204 K CA 0.794 56.903 56.287 -0.298 0.000 0.966 204 K CB -0.696 31.487 32.500 -0.528 0.000 0.754 204 K HN 0.378 nan 8.250 nan 0.000 0.466 205 G N 2.630 111.223 108.800 -0.344 0.000 2.985 205 G HA2 0.128 4.099 3.960 0.020 0.000 0.282 205 G HA3 0.128 4.099 3.960 0.020 0.000 0.282 205 G C 0.006 174.677 174.900 -0.381 0.000 0.791 205 G CA -0.437 44.412 45.100 -0.419 0.000 1.934 205 G HN 0.218 nan 8.290 nan 0.000 0.563 206 I N 1.152 121.515 120.570 -0.345 0.000 2.668 206 I HA 0.105 4.287 4.170 0.020 0.000 0.285 206 I C 0.345 176.249 176.117 -0.356 0.000 1.168 206 I CA -0.077 61.039 61.300 -0.306 0.000 1.424 206 I CB 0.440 38.392 38.000 -0.080 0.000 1.377 206 I HN 0.246 nan 8.210 nan 0.000 0.560 207 K N 4.983 125.121 120.400 -0.438 0.000 2.098 207 K HA 0.273 4.605 4.320 0.020 0.000 0.257 207 K C 0.379 176.902 176.600 -0.127 0.000 0.999 207 K CA -0.445 55.596 56.287 -0.410 0.000 0.924 207 K CB 0.982 32.975 32.500 -0.844 0.000 1.028 207 K HN 0.713 nan 8.250 nan 0.000 0.466 208 S N 0.712 116.379 115.700 -0.055 0.000 3.336 208 S HA -0.177 4.305 4.470 0.020 0.000 0.362 208 S C 0.055 174.880 174.600 0.376 0.000 0.941 208 S CA 0.140 58.426 58.200 0.142 0.000 1.297 208 S CB -1.647 61.788 63.200 0.393 0.000 0.915 208 S HN 0.405 nan 8.310 nan 0.000 0.527 209 I N 1.257 121.990 120.570 0.271 0.000 2.556 209 I HA 0.133 4.315 4.170 0.020 0.000 0.284 209 I C 1.412 177.859 176.117 0.550 0.000 1.114 209 I CA -0.088 61.423 61.300 0.353 0.000 1.418 209 I CB 0.905 39.051 38.000 0.243 0.000 1.394 209 I HN 0.335 nan 8.210 nan 0.000 0.552 210 V N 1.381 121.525 119.914 0.384 0.000 3.604 210 V HA 0.291 4.423 4.120 0.020 0.000 0.277 210 V C 0.392 176.582 176.094 0.159 0.000 1.399 210 V CA 0.079 62.516 62.300 0.227 0.000 1.034 210 V CB 0.583 32.398 31.823 -0.014 0.000 0.824 210 V HN 0.664 nan 8.190 nan 0.000 0.439 211 S N 0.100 115.911 115.700 0.184 0.000 2.548 211 S HA 0.797 5.279 4.470 0.020 0.000 0.276 211 S C -1.258 173.411 174.600 0.114 0.000 1.129 211 S CA -0.570 57.706 58.200 0.126 0.000 0.931 211 S CB 1.802 65.054 63.200 0.087 0.000 1.068 211 S HN 0.346 nan 8.310 nan 0.000 0.480 212 I N 3.788 124.382 120.570 0.040 0.000 2.468 212 I HA 0.452 4.633 4.170 0.020 0.000 0.285 212 I C -0.686 175.366 176.117 -0.107 0.000 1.039 212 I CA -0.579 60.661 61.300 -0.100 0.000 1.074 212 I CB 2.044 40.015 38.000 -0.048 0.000 1.228 212 I HN 0.557 nan 8.210 nan 0.000 0.436 213 K N 7.227 127.530 120.400 -0.163 0.000 2.463 213 K HA 0.489 4.820 4.320 0.020 0.000 0.255 213 K C -1.349 175.200 176.600 -0.085 0.000 0.942 213 K CA -0.662 55.573 56.287 -0.087 0.000 0.814 213 K CB 1.620 34.094 32.500 -0.043 0.000 1.122 213 K HN 0.438 nan 8.250 nan 0.000 0.425 214 L N 4.255 125.453 121.223 -0.043 0.000 2.367 214 L HA 0.302 4.654 4.340 0.020 0.000 0.275 214 L C 0.576 177.460 176.870 0.023 0.000 1.129 214 L CA 0.226 55.062 54.840 -0.007 0.000 0.839 214 L CB 0.684 42.746 42.059 0.005 0.000 1.133 214 L HN 0.949 nan 8.230 nan 0.000 0.453 215 T N 0.159 114.754 114.554 0.067 0.000 2.865 215 T HA 0.542 4.904 4.350 0.020 0.000 0.294 215 T C 0.884 175.663 174.700 0.131 0.000 1.119 215 T CA -0.854 61.291 62.100 0.074 0.000 1.007 215 T CB 2.219 71.115 68.868 0.047 0.000 1.225 215 T HN 0.508 nan 8.240 nan 0.000 0.515 216 R N -0.197 120.361 120.500 0.097 0.000 2.075 216 R HA 0.223 4.575 4.340 0.020 0.000 0.220 216 R C 0.492 176.893 176.300 0.169 0.000 1.118 216 R CA 0.450 56.622 56.100 0.119 0.000 0.986 216 R CB 0.077 30.414 30.300 0.062 0.000 0.884 216 R HN 0.560 nan 8.270 nan 0.000 0.439 217 E N 1.285 121.507 120.200 0.037 0.000 2.283 217 E HA 0.127 4.489 4.350 0.020 0.000 0.271 217 E C -0.635 175.698 176.600 -0.445 0.000 1.031 217 E CA -0.675 55.651 56.400 -0.123 0.000 0.868 217 E CB 1.146 30.777 29.700 -0.115 0.000 1.094 217 E HN -0.004 nan 8.360 nan 0.000 0.401 218 R N 3.162 123.124 120.500 -0.898 0.000 2.446 218 R HA 0.056 4.408 4.340 0.020 0.000 0.314 218 R C -1.849 174.124 176.300 -0.545 0.000 1.003 218 R CA -0.756 54.566 56.100 -1.295 0.000 1.018 218 R CB 0.096 29.673 30.300 -1.204 0.000 0.945 218 R HN 0.237 nan 8.270 nan 0.000 0.419 219 P HA 0.179 nan 4.420 nan 0.000 0.274 219 P C -2.628 174.670 177.300 -0.002 0.000 1.246 219 P CA -1.258 61.796 63.100 -0.077 0.000 0.795 219 P CB 0.460 32.182 31.700 0.036 0.000 1.006 220 P HA 0.179 nan 4.420 nan 0.000 0.274 220 P C -0.623 176.714 177.300 0.061 0.000 1.237 220 P CA 0.083 63.191 63.100 0.013 0.000 0.793 220 P CB 0.528 32.209 31.700 -0.032 0.000 0.977 221 T N 1.188 115.773 114.554 0.051 0.000 2.841 221 T HA 0.202 4.564 4.350 0.020 0.000 0.285 221 T C 1.395 176.024 174.700 -0.118 0.000 0.991 221 T CA -0.128 61.990 62.100 0.031 0.000 0.966 221 T CB 0.986 69.938 68.868 0.140 0.000 0.962 221 T HN 0.289 nan 8.240 nan 0.000 0.438 222 T N 2.119 116.490 114.554 -0.305 0.000 2.653 222 T HA -0.149 4.213 4.350 0.020 0.000 0.268 222 T C 1.397 175.746 174.700 -0.584 0.000 1.035 222 T CA 1.747 63.504 62.100 -0.573 0.000 1.154 222 T CB -0.183 68.026 68.868 -1.098 0.000 0.862 222 T HN 0.688 nan 8.240 nan 0.000 0.441 223 W N 1.634 122.656 121.300 -0.462 0.000 2.584 223 W HA 0.142 4.813 4.660 0.018 0.000 0.264 223 W C 2.519 178.903 176.519 -0.225 0.000 1.264 223 W CA 0.012 57.059 57.345 -0.498 0.000 1.306 223 W CB -0.212 28.625 29.460 -1.038 0.000 1.110 223 W HN 0.278 nan 8.180 nan 0.000 0.606 224 N N 0.460 119.191 118.700 0.051 0.000 2.270 224 N HA -0.130 4.621 4.740 0.020 0.000 0.181 224 N C 1.570 177.091 175.510 0.019 0.000 1.016 224 N CA 0.964 54.073 53.050 0.098 0.000 0.870 224 N CB -0.095 38.471 38.487 0.131 0.000 0.979 224 N HN 0.096 nan 8.380 nan 0.000 0.431 225 L N 1.636 122.820 121.223 -0.066 0.000 2.027 225 L HA -0.018 4.334 4.340 0.020 0.000 0.206 225 L C 2.575 179.379 176.870 -0.109 0.000 1.074 225 L CA 1.644 56.423 54.840 -0.102 0.000 0.745 225 L CB -1.004 40.958 42.059 -0.161 0.000 0.898 225 L HN 0.154 nan 8.230 nan 0.000 0.433 226 A N -1.236 121.478 122.820 -0.176 0.000 2.015 226 A HA 0.298 4.630 4.320 0.020 0.000 0.219 226 A C 1.284 178.874 177.584 0.010 0.000 1.163 226 A CA 1.288 53.228 52.037 -0.162 0.000 0.646 226 A CB -0.492 18.263 19.000 -0.408 0.000 0.806 226 A HN 0.374 nan 8.150 nan 0.000 0.448 227 A N -1.479 121.406 122.820 0.110 0.000 3.277 227 A HA 0.571 4.903 4.320 0.020 0.000 0.281 227 A C -1.889 175.720 177.584 0.042 0.000 1.179 227 A CA -0.536 51.570 52.037 0.115 0.000 0.879 227 A CB 0.191 19.337 19.000 0.242 0.000 1.374 227 A HN 0.051 nan 8.150 nan 0.000 0.590 228 P HA -0.213 nan 4.420 nan 0.000 0.217 228 P C 0.924 178.189 177.300 -0.058 0.000 1.148 228 P CA 1.850 64.946 63.100 -0.006 0.000 0.834 228 P CB 0.148 31.841 31.700 -0.011 0.000 0.783 229 D N -1.287 119.050 120.400 -0.105 0.000 2.349 229 D HA -0.073 4.579 4.640 0.020 0.000 0.224 229 D C 1.170 177.288 176.300 -0.304 0.000 1.029 229 D CA 0.710 54.614 54.000 -0.160 0.000 0.879 229 D CB -0.139 40.579 40.800 -0.137 0.000 0.906 229 D HN 0.314 nan 8.370 nan 0.000 0.528 230 E N -0.904 119.041 120.200 -0.426 0.000 2.406 230 E HA 0.067 4.429 4.350 0.020 0.000 0.204 230 E C -0.382 175.690 176.600 -0.880 0.000 0.820 230 E CA -0.029 55.863 56.400 -0.848 0.000 1.136 230 E CB 0.458 29.458 29.700 -1.166 0.000 1.129 230 E HN 0.149 nan 8.360 nan 0.000 0.530 231 Y N 1.165 121.390 120.300 -0.125 0.000 2.334 231 Y HA 0.534 5.096 4.550 0.019 0.000 0.336 231 Y C 0.673 176.614 175.900 0.069 0.000 0.960 231 Y CA -0.859 57.184 58.100 -0.095 0.000 1.164 231 Y CB 1.545 39.751 38.460 -0.424 0.000 1.155 231 Y HN -0.078 nan 8.280 nan 0.000 0.478 232 G N 1.336 110.326 108.800 0.317 0.000 2.547 232 G HA2 0.178 4.150 3.960 0.020 0.000 0.291 232 G HA3 0.178 4.150 3.960 0.020 0.000 0.291 232 G C 0.161 175.257 174.900 0.327 0.000 1.211 232 G CA -0.454 44.815 45.100 0.282 0.000 0.950 232 G HN 0.693 nan 8.290 nan 0.000 0.504 233 F N -0.507 119.491 119.950 0.079 0.000 2.234 233 F HA 0.055 4.592 4.527 0.016 0.000 0.296 233 F C 2.119 177.827 175.800 -0.153 0.000 1.089 233 F CA 1.248 59.210 58.000 -0.062 0.000 1.343 233 F CB 0.049 38.904 39.000 -0.242 0.000 1.040 233 F HN 0.409 nan 8.300 nan 0.000 0.498 234 Y N 0.834 121.286 120.300 0.254 0.000 2.206 234 Y HA 0.250 4.811 4.550 0.018 0.000 0.292 234 Y C 1.997 177.884 175.900 -0.022 0.000 1.123 234 Y CA 0.716 58.891 58.100 0.125 0.000 1.142 234 Y CB -1.210 37.363 38.460 0.189 0.000 1.006 234 Y HN 0.076 nan 8.280 nan 0.000 0.518 235 A N 1.025 123.956 122.820 0.185 0.000 2.745 235 A HA -0.241 4.090 4.320 0.020 0.000 0.296 235 A C -0.236 177.273 177.584 -0.125 0.000 1.500 235 A CA 0.480 52.595 52.037 0.129 0.000 0.766 235 A CB -2.410 16.571 19.000 -0.032 0.000 1.030 235 A HN 0.468 nan 8.150 nan 0.000 0.489 236 N N -0.243 118.406 118.700 -0.086 0.000 2.513 236 N HA 0.298 5.050 4.740 0.020 0.000 0.268 236 N C 0.292 175.523 175.510 -0.465 0.000 1.180 236 N CA -0.057 52.890 53.050 -0.172 0.000 0.948 236 N CB 1.115 39.548 38.487 -0.089 0.000 1.083 236 N HN 0.253 nan 8.380 nan 0.000 0.455 237 V N 3.270 122.818 119.914 -0.610 0.000 2.475 237 V HA -0.056 4.076 4.120 0.020 0.000 0.292 237 V C 0.567 176.416 176.094 -0.409 0.000 1.003 237 V CA 0.459 62.308 62.300 -0.751 0.000 1.120 237 V CB -0.518 31.031 31.823 -0.457 0.000 0.937 237 V HN 0.606 nan 8.190 nan 0.000 0.476 238 N N 7.452 126.022 118.700 -0.217 0.000 2.500 238 N HA 0.344 5.096 4.740 0.020 0.000 0.291 238 N C -1.926 173.495 175.510 -0.149 0.000 1.092 238 N CA -1.427 51.497 53.050 -0.210 0.000 0.890 238 N CB 3.052 41.432 38.487 -0.178 0.000 1.466 238 N HN 0.230 nan 8.380 nan 0.000 0.507 239 P HA -0.008 nan 4.420 nan 0.000 0.237 239 P C 0.191 177.255 177.300 -0.393 0.000 1.178 239 P CA 0.815 63.695 63.100 -0.367 0.000 0.766 239 P CB 0.122 31.526 31.700 -0.493 0.000 0.876 240 Y N -0.553 119.737 120.300 -0.015 0.000 2.457 240 Y HA 0.242 4.804 4.550 0.019 0.000 0.263 240 Y C 1.230 177.122 175.900 -0.013 0.000 1.164 240 Y CA -0.414 57.677 58.100 -0.015 0.000 1.274 240 Y CB 0.123 38.564 38.460 -0.030 0.000 1.097 240 Y HN -0.225 nan 8.280 nan 0.000 0.523 241 V N 1.010 120.973 119.914 0.082 0.000 2.380 241 V HA 0.440 4.572 4.120 0.020 0.000 0.286 241 V C -0.855 175.253 176.094 0.023 0.000 1.015 241 V CA -0.777 61.554 62.300 0.051 0.000 0.834 241 V CB 0.493 32.343 31.823 0.044 0.000 1.009 241 V HN -0.029 nan 8.190 nan 0.000 0.428 242 D N 3.768 124.167 120.400 -0.001 0.000 2.377 242 D HA 0.243 4.895 4.640 0.020 0.000 0.245 242 D C -0.118 176.103 176.300 -0.132 0.000 1.196 242 D CA 0.140 54.120 54.000 -0.033 0.000 0.962 242 D CB 0.467 41.260 40.800 -0.013 0.000 1.127 242 D HN 0.745 nan 8.370 nan 0.000 0.471 243 H N 0.518 119.370 119.070 -0.364 0.000 2.489 243 H HA 0.164 4.731 4.556 0.020 0.000 0.322 243 H C -1.861 173.161 175.328 -0.510 0.000 1.091 243 H CA -1.906 53.769 56.048 -0.621 0.000 1.291 243 H CB 1.651 30.665 29.762 -1.246 0.000 1.436 243 H HN -0.024 nan 8.280 nan 0.000 0.480 244 P HA -0.217 nan 4.420 nan 0.000 0.219 244 P C 0.823 178.044 177.300 -0.132 0.000 1.158 244 P CA 2.025 64.894 63.100 -0.384 0.000 0.895 244 P CB 0.209 31.616 31.700 -0.487 0.000 0.792 245 R N -3.011 117.516 120.500 0.045 0.000 2.317 245 R HA 0.151 4.503 4.340 0.020 0.000 0.208 245 R C -0.116 176.390 176.300 0.342 0.000 0.914 245 R CA 0.133 56.351 56.100 0.197 0.000 1.060 245 R CB -0.022 30.459 30.300 0.301 0.000 1.015 245 R HN 0.405 nan 8.270 nan 0.000 0.498 246 W N -2.575 118.825 121.300 0.166 0.000 3.319 246 W HA 0.305 4.976 4.660 0.019 0.000 0.300 246 W C -1.212 175.340 176.519 0.055 0.000 1.244 246 W CA -1.157 56.220 57.345 0.054 0.000 1.193 246 W CB 0.189 29.635 29.460 -0.023 0.000 1.359 246 W HN -0.298 nan 8.180 nan 0.000 0.568 247 S N 1.105 116.991 115.700 0.311 0.000 2.576 247 S HA 0.175 4.657 4.470 0.020 0.000 0.276 247 S C 0.375 175.131 174.600 0.260 0.000 1.339 247 S CA 0.040 58.358 58.200 0.197 0.000 1.039 247 S CB 0.895 64.182 63.200 0.144 0.000 0.902 247 S HN 0.541 nan 8.310 nan 0.000 0.516 248 Q N 2.721 122.612 119.800 0.151 0.000 2.188 248 Q HA 0.297 4.649 4.340 0.020 0.000 0.212 248 Q C 1.443 177.490 176.000 0.079 0.000 0.846 248 Q CA 0.197 56.092 55.803 0.153 0.000 0.989 248 Q CB 0.437 29.254 28.738 0.132 0.000 1.114 248 Q HN 0.785 nan 8.270 nan 0.000 0.488 249 A N 0.202 123.054 122.820 0.054 0.000 1.930 249 A HA 0.004 4.336 4.320 0.020 0.000 0.215 249 A C 1.357 178.946 177.584 0.008 0.000 1.176 249 A CA 1.275 53.310 52.037 -0.004 0.000 0.632 249 A CB 0.229 19.235 19.000 0.011 0.000 0.819 249 A HN 0.230 nan 8.150 nan 0.000 0.445 250 T N -0.613 113.970 114.554 0.047 0.000 2.930 250 T HA 0.545 4.907 4.350 0.020 0.000 0.290 250 T C -1.325 173.417 174.700 0.071 0.000 1.052 250 T CA -0.405 61.724 62.100 0.049 0.000 1.017 250 T CB 1.282 70.178 68.868 0.047 0.000 1.137 250 T HN 0.527 nan 8.240 nan 0.000 0.511 251 E N 1.380 121.627 120.200 0.079 0.000 2.383 251 E HA 0.469 4.831 4.350 0.020 0.000 0.275 251 E C -1.124 175.557 176.600 0.134 0.000 0.918 251 E CA -1.173 55.292 56.400 0.108 0.000 0.764 251 E CB 1.731 31.504 29.700 0.122 0.000 1.252 251 E HN 0.453 nan 8.360 nan 0.000 0.449 252 R N 1.977 122.571 120.500 0.157 0.000 2.196 252 R HA 0.234 4.586 4.340 0.020 0.000 0.340 252 R C -1.193 175.237 176.300 0.215 0.000 1.043 252 R CA -0.502 55.691 56.100 0.155 0.000 0.883 252 R CB 0.329 30.701 30.300 0.121 0.000 1.078 252 R HN 0.507 nan 8.270 nan 0.000 0.462 253 F N 6.873 126.866 119.950 0.071 0.000 2.444 253 F HA 0.268 4.806 4.527 0.019 0.000 0.360 253 F C -0.168 175.647 175.800 0.025 0.000 1.106 253 F CA -0.984 57.059 58.000 0.072 0.000 1.170 253 F CB 0.563 39.590 39.000 0.045 0.000 1.113 253 F HN 0.369 nan 8.300 nan 0.000 0.521 254 I N 7.560 127.688 120.570 -0.736 0.000 2.293 254 I HA 0.166 4.348 4.170 0.020 0.000 0.299 254 I C 0.923 176.457 176.117 -0.970 0.000 1.153 254 I CA 0.149 61.027 61.300 -0.704 0.000 1.302 254 I CB -0.880 36.778 38.000 -0.570 0.000 1.460 254 I HN 0.734 nan 8.210 nan 0.000 0.552 255 G N 4.602 112.997 108.800 -0.675 0.000 2.945 255 G HA2 0.339 4.310 3.960 0.020 0.000 0.156 255 G HA3 0.339 4.310 3.960 0.020 0.000 0.156 255 G C -0.265 174.540 174.900 -0.157 0.000 1.375 255 G CA -0.291 44.613 45.100 -0.327 0.000 1.039 255 G HN 0.529 nan 8.290 nan 0.000 0.586 256 S N -0.248 115.432 115.700 -0.033 0.000 2.400 256 S HA 0.620 5.102 4.470 0.020 0.000 0.295 256 S C 0.252 174.822 174.600 -0.051 0.000 1.113 256 S CA -0.063 58.112 58.200 -0.043 0.000 1.064 256 S CB 0.747 63.944 63.200 -0.004 0.000 0.990 256 S HN 0.983 nan 8.310 nan 0.000 0.502 264 R N 1.927 122.469 120.500 0.069 0.000 2.441 264 R HA 0.307 4.659 4.340 0.020 0.000 0.284 264 R C -0.473 175.863 176.300 0.060 0.000 1.070 264 R CA 0.020 56.162 56.100 0.070 0.000 1.047 264 R CB 1.067 31.397 30.300 0.049 0.000 1.016 264 R HN 0.727 nan 8.270 nan 0.000 0.477 265 Q N 1.718 121.555 119.800 0.063 0.000 2.377 265 Q HA 0.524 4.876 4.340 0.020 0.000 0.279 265 Q C -2.796 173.220 176.000 0.027 0.000 1.049 265 Q CA -2.232 53.590 55.803 0.031 0.000 0.825 265 Q CB 2.770 31.514 28.738 0.010 0.000 1.401 265 Q HN 0.247 nan 8.270 nan 0.000 0.404 266 P HA -0.017 nan 4.420 nan 0.000 0.268 266 P C -0.527 176.764 177.300 -0.014 0.000 1.205 266 P CA 0.149 63.246 63.100 -0.005 0.000 0.771 266 P CB 0.707 32.399 31.700 -0.014 0.000 0.858 267 T N 3.594 118.133 114.554 -0.025 0.000 2.869 267 T HA 0.319 4.681 4.350 0.020 0.000 0.295 267 T C 0.510 175.159 174.700 -0.086 0.000 0.987 267 T CA -0.200 61.879 62.100 -0.035 0.000 1.109 267 T CB 0.036 68.891 68.868 -0.023 0.000 0.932 267 T HN 0.196 nan 8.240 nan 0.000 0.518 268 L N 2.947 124.125 121.223 -0.074 0.000 2.343 268 L HA 0.478 4.830 4.340 0.020 0.000 0.275 268 L C 0.173 176.982 176.870 -0.103 0.000 1.056 268 L CA -1.255 53.533 54.840 -0.085 0.000 0.804 268 L CB 0.634 42.648 42.059 -0.075 0.000 1.203 268 L HN 0.408 nan 8.230 nan 0.000 0.440 269 L N 3.260 124.427 121.223 -0.093 0.000 2.513 269 L HA 0.124 4.476 4.340 0.020 0.000 0.272 269 L C -0.180 176.705 176.870 0.026 0.000 1.187 269 L CA 0.486 55.257 54.840 -0.115 0.000 0.895 269 L CB -0.672 41.380 42.059 -0.012 0.000 1.147 269 L HN 0.463 nan 8.230 nan 0.000 0.483 270 F N 3.979 123.913 119.950 -0.026 0.000 3.091 270 F HA -0.271 4.269 4.527 0.021 0.000 0.288 270 F C 1.351 177.193 175.800 0.070 0.000 0.907 270 F CA 0.963 58.992 58.000 0.049 0.000 1.028 270 F CB -2.319 36.716 39.000 0.058 0.000 1.022 270 F HN 0.892 nan 8.300 nan 0.000 0.665 271 N N -0.095 118.658 118.700 0.087 0.000 2.661 271 N HA -0.216 4.536 4.740 0.020 0.000 0.249 271 N C 1.192 176.592 175.510 -0.183 0.000 1.142 271 N CA 2.293 55.357 53.050 0.024 0.000 0.727 271 N CB -1.029 37.536 38.487 0.130 0.000 1.099 271 N HN 1.503 nan 8.380 nan 0.000 0.558 272 G N -2.782 105.904 108.800 -0.191 0.000 2.179 272 G HA2 -0.323 3.649 3.960 0.020 0.000 0.220 272 G HA3 -0.323 3.649 3.960 0.020 0.000 0.220 272 G C 0.274 174.865 174.900 -0.514 0.000 0.990 272 G CA 0.260 45.130 45.100 -0.383 0.000 0.646 272 G HN 0.475 nan 8.290 nan 0.000 0.517 273 Y N 0.518 120.888 120.300 0.118 0.000 2.681 273 Y HA 0.587 5.150 4.550 0.022 0.000 0.267 273 Y C 2.346 178.219 175.900 -0.045 0.000 1.166 273 Y CA 0.463 58.595 58.100 0.054 0.000 1.209 273 Y CB 0.065 38.547 38.460 0.035 0.000 1.161 273 Y HN 0.323 nan 8.280 nan 0.000 0.534 274 A N 0.485 123.369 122.820 0.107 0.000 1.903 274 A HA -0.271 4.060 4.320 0.020 0.000 0.219 274 A C 1.993 179.529 177.584 -0.080 0.000 1.191 274 A CA 2.485 54.556 52.037 0.057 0.000 0.638 274 A CB -0.493 18.655 19.000 0.247 0.000 0.823 274 A HN 0.405 nan 8.150 nan 0.000 0.451 275 D N -0.713 119.685 120.400 -0.004 0.000 2.104 275 D HA -0.182 4.470 4.640 0.020 0.000 0.194 275 D C 2.107 178.386 176.300 -0.035 0.000 0.994 275 D CA 1.896 55.890 54.000 -0.010 0.000 0.830 275 D CB -0.413 40.401 40.800 0.024 0.000 0.959 275 D HN 0.602 nan 8.370 nan 0.000 0.452 276 Q N -0.214 119.588 119.800 0.003 0.000 2.230 276 Q HA -0.017 4.335 4.340 0.020 0.000 0.202 276 Q C 2.138 178.067 176.000 -0.118 0.000 0.963 276 Q CA 0.460 56.284 55.803 0.034 0.000 0.866 276 Q CB 0.309 29.160 28.738 0.189 0.000 0.931 276 Q HN 0.127 nan 8.270 nan 0.000 0.452 277 V N -0.794 118.866 119.914 -0.424 0.000 2.922 277 V HA 0.090 4.222 4.120 0.020 0.000 0.242 277 V C 1.914 177.573 176.094 -0.724 0.000 1.094 277 V CA 0.883 62.674 62.300 -0.848 0.000 1.106 277 V CB -0.372 30.607 31.823 -1.407 0.000 0.799 277 V HN 0.312 nan 8.190 nan 0.000 0.474 278 A N 0.144 122.599 122.820 -0.608 0.000 1.954 278 A HA -0.373 3.959 4.320 0.020 0.000 0.222 278 A C 2.470 179.928 177.584 -0.209 0.000 1.199 278 A CA 2.664 54.500 52.037 -0.336 0.000 0.657 278 A CB -1.056 17.879 19.000 -0.108 0.000 0.823 278 A HN 0.522 nan 8.150 nan 0.000 0.463 279 S N -0.882 114.686 115.700 -0.220 0.000 2.420 279 S HA -0.112 4.370 4.470 0.020 0.000 0.237 279 S C 1.679 176.136 174.600 -0.239 0.000 1.023 279 S CA 1.564 59.659 58.200 -0.175 0.000 0.991 279 S CB -0.490 62.627 63.200 -0.138 0.000 0.792 279 S HN 0.524 nan 8.310 nan 0.000 0.488 280 L N -0.858 120.103 121.223 -0.436 0.000 2.446 280 L HA 0.124 4.476 4.340 0.020 0.000 0.219 280 L C 1.239 177.729 176.870 -0.634 0.000 1.116 280 L CA 0.596 55.079 54.840 -0.595 0.000 0.844 280 L CB -0.184 41.311 42.059 -0.940 0.000 0.970 280 L HN 0.371 nan 8.230 nan 0.000 0.457 281 Y N -1.395 118.826 120.300 -0.131 0.000 2.445 281 Y HA 0.236 4.800 4.550 0.022 0.000 0.247 281 Y C 0.995 176.878 175.900 -0.029 0.000 1.129 281 Y CA -0.882 57.181 58.100 -0.061 0.000 1.251 281 Y CB 0.133 38.604 38.460 0.019 0.000 1.176 281 Y HN -0.115 nan 8.280 nan 0.000 0.522 282 R N 1.019 121.558 120.500 0.065 0.000 2.421 282 R HA 0.256 4.608 4.340 0.020 0.000 0.305 282 R C 0.961 177.276 176.300 0.026 0.000 1.039 282 R CA 1.067 57.196 56.100 0.048 0.000 1.003 282 R CB -0.245 30.064 30.300 0.014 0.000 0.959 282 R HN 0.584 nan 8.270 nan 0.000 0.427 283 G N 2.658 111.478 108.800 0.035 0.000 2.141 283 G HA2 -0.242 3.730 3.960 0.020 0.000 0.242 283 G HA3 -0.242 3.730 3.960 0.020 0.000 0.242 283 G C -0.045 174.869 174.900 0.023 0.000 0.982 283 G CA -0.229 44.884 45.100 0.021 0.000 0.662 283 G HN 0.455 nan 8.290 nan 0.000 0.527 284 L N -0.854 120.392 121.223 0.038 0.000 2.183 284 L HA 0.738 5.090 4.340 0.020 0.000 0.253 284 L C -0.295 176.587 176.870 0.019 0.000 1.048 284 L CA -1.307 53.551 54.840 0.030 0.000 0.890 284 L CB 1.212 43.291 42.059 0.034 0.000 1.476 284 L HN -0.028 nan 8.230 nan 0.000 0.455 285 D N 0.000 120.395 120.400 -0.008 0.000 6.856 285 D HA 0.000 4.652 4.640 0.020 0.000 0.175 285 D CA 0.000 53.991 54.000 -0.015 0.000 0.868 285 D CB 0.000 40.822 40.800 0.037 0.000 0.688 285 D HN 0.000 nan 8.370 nan 0.000 0.683