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 1xdq_1_D 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 0.000 177.661 177.584 0.128 0.000 1.274 19 A CA 0.000 52.104 52.037 0.111 0.000 0.836 19 A CB 0.000 19.053 19.000 0.089 0.000 0.831 20 L N -1.803 119.528 121.223 0.181 0.000 2.671 20 L HA 0.842 5.182 4.340 0.001 0.000 0.259 20 L C -0.583 176.440 176.870 0.256 0.000 1.021 20 L CA -0.801 54.156 54.840 0.196 0.000 0.871 20 L CB 1.009 43.186 42.059 0.197 0.000 1.472 20 L HN 0.665 nan 8.230 nan 0.000 0.410 21 E N 0.860 121.162 120.200 0.170 0.000 2.318 21 E HA 0.786 5.136 4.350 0.001 0.000 0.265 21 E C -1.342 175.397 176.600 0.232 0.000 1.069 21 E CA -0.228 56.202 56.400 0.050 0.000 0.893 21 E CB 1.303 31.011 29.700 0.013 0.000 1.076 21 E HN 0.559 nan 8.360 nan 0.000 0.414 22 F N -2.096 117.889 119.950 0.057 0.000 2.843 22 F HA 0.330 4.858 4.527 0.000 0.000 0.323 22 F C -0.716 175.123 175.800 0.065 0.000 1.142 22 F CA -1.227 56.814 58.000 0.068 0.000 0.925 22 F CB 0.190 39.232 39.000 0.071 0.000 1.277 22 F HN 0.396 nan 8.300 nan 0.000 0.446 23 S N 0.321 116.203 115.700 0.303 0.000 2.666 23 S HA 0.710 5.180 4.470 0.001 0.000 0.279 23 S C -0.743 174.046 174.600 0.315 0.000 1.149 23 S CA -0.918 57.402 58.200 0.200 0.000 1.020 23 S CB 1.443 64.737 63.200 0.158 0.000 1.127 23 S HN 0.718 nan 8.310 nan 0.000 0.537 24 K N 1.085 121.611 120.400 0.209 0.000 3.098 24 K HA 0.315 4.635 4.320 0.001 0.000 0.170 24 K C -2.983 173.704 176.600 0.145 0.000 1.106 24 K CA -1.271 55.142 56.287 0.211 0.000 0.864 24 K CB 0.960 33.566 32.500 0.177 0.000 1.047 24 K HN 0.403 nan 8.250 nan 0.000 0.609 25 P HA -0.137 nan 4.420 nan 0.000 0.263 25 P C 0.751 178.021 177.300 -0.049 0.000 1.168 25 P CA 0.275 63.404 63.100 0.049 0.000 0.759 25 P CB 0.838 32.591 31.700 0.089 0.000 0.782 26 A N 4.332 127.094 122.820 -0.098 0.000 1.884 26 A HA -0.253 4.067 4.320 0.001 0.000 0.219 26 A C 2.186 179.660 177.584 -0.184 0.000 1.197 26 A CA 2.410 54.383 52.037 -0.106 0.000 0.637 26 A CB -1.657 17.284 19.000 -0.099 0.000 0.827 26 A HN 0.583 nan 8.150 nan 0.000 0.450 27 A N -1.499 121.074 122.820 -0.411 0.000 1.940 27 A HA -0.188 4.132 4.320 0.001 0.000 0.219 27 A C 1.882 179.223 177.584 -0.405 0.000 1.176 27 A CA 1.317 52.996 52.037 -0.597 0.000 0.631 27 A CB -0.952 17.380 19.000 -1.114 0.000 0.814 27 A HN 0.819 nan 8.150 nan 0.000 0.446 28 W N -1.168 120.186 121.300 0.089 0.000 3.345 28 W HA 0.363 5.023 4.660 0.000 0.000 0.282 28 W C 0.814 177.361 176.519 0.046 0.000 1.302 28 W CA -0.587 56.804 57.345 0.077 0.000 1.724 28 W CB 0.256 29.724 29.460 0.012 0.000 1.104 28 W HN 0.210 nan 8.180 nan 0.000 0.694 29 Q N 1.939 121.839 119.800 0.167 0.000 2.274 29 Q HA 0.312 4.653 4.340 0.001 0.000 0.260 29 Q C -0.296 175.760 176.000 0.093 0.000 0.974 29 Q CA -0.260 55.612 55.803 0.115 0.000 0.876 29 Q CB 1.180 29.962 28.738 0.075 0.000 1.297 29 Q HN 0.220 nan 8.270 nan 0.000 0.446 30 N N -0.058 118.693 118.700 0.084 0.000 3.378 30 N HA 0.366 5.107 4.740 0.001 0.000 0.294 30 N C -1.226 174.314 175.510 0.049 0.000 1.544 30 N CA -0.783 52.306 53.050 0.066 0.000 0.872 30 N CB 0.536 39.076 38.487 0.089 0.000 1.670 30 N HN 0.300 nan 8.380 nan 0.000 0.551 31 N N -0.417 118.304 118.700 0.035 0.000 2.538 31 N HA 0.289 5.029 4.740 0.001 0.000 0.291 31 N C -0.972 174.549 175.510 0.018 0.000 1.323 31 N CA -0.099 52.967 53.050 0.026 0.000 0.934 31 N CB 0.156 38.653 38.487 0.016 0.000 1.255 31 N HN 0.432 nan 8.380 nan 0.000 0.509 32 L N 2.087 123.326 121.223 0.027 0.000 2.305 32 L HA 0.345 4.685 4.340 0.001 0.000 0.281 32 L C -1.727 175.163 176.870 0.032 0.000 1.085 32 L CA -1.610 53.236 54.840 0.010 0.000 0.813 32 L CB 0.820 42.892 42.059 0.022 0.000 1.157 32 L HN -0.114 nan 8.230 nan 0.000 0.436 33 P HA 0.027 nan 4.420 nan 0.000 0.261 33 P C -0.376 177.054 177.300 0.216 0.000 1.203 33 P CA 0.155 63.311 63.100 0.094 0.000 0.767 33 P CB 0.302 32.039 31.700 0.062 0.000 0.785 34 L N 2.856 124.186 121.223 0.179 0.000 2.472 34 L HA 0.188 4.528 4.340 0.001 0.000 0.260 34 L C 1.157 178.148 176.870 0.202 0.000 1.209 34 L CA 0.249 55.195 54.840 0.177 0.000 0.817 34 L CB -0.002 42.143 42.059 0.143 0.000 1.106 34 L HN 0.299 nan 8.230 nan 0.000 0.479 35 T N 2.532 117.163 114.554 0.129 0.000 2.767 35 T HA 0.277 4.628 4.350 0.001 0.000 0.288 35 T C -2.322 172.441 174.700 0.104 0.000 0.963 35 T CA -1.074 61.035 62.100 0.015 0.000 1.019 35 T CB 1.257 70.091 68.868 -0.056 0.000 0.923 35 T HN 0.374 nan 8.240 nan 0.000 0.468 36 P HA 0.070 nan 4.420 nan 0.000 0.260 36 P C 0.709 177.987 177.300 -0.038 0.000 1.185 36 P CA -0.023 63.063 63.100 -0.023 0.000 0.763 36 P CB 0.477 32.129 31.700 -0.079 0.000 0.776 37 A N 4.293 126.978 122.820 -0.226 0.000 2.023 37 A HA -0.286 4.034 4.320 0.001 0.000 0.223 37 A C 1.904 179.421 177.584 -0.113 0.000 1.180 37 A CA 2.148 54.031 52.037 -0.257 0.000 0.659 37 A CB -1.055 17.438 19.000 -0.845 0.000 0.817 37 A HN 0.427 nan 8.150 nan 0.000 0.466 38 D N -0.544 119.776 120.400 -0.133 0.000 2.116 38 D HA -0.142 4.498 4.640 0.001 0.000 0.193 38 D C 2.056 178.324 176.300 -0.053 0.000 0.998 38 D CA 1.730 55.676 54.000 -0.089 0.000 0.836 38 D CB -0.177 40.567 40.800 -0.094 0.000 0.951 38 D HN 0.605 nan 8.370 nan 0.000 0.449 39 K N -0.046 120.317 120.400 -0.061 0.000 2.076 39 K HA 0.020 4.340 4.320 0.001 0.000 0.204 39 K C 2.191 178.798 176.600 0.011 0.000 1.051 39 K CA 0.282 56.536 56.287 -0.054 0.000 0.949 39 K CB -0.064 32.347 32.500 -0.148 0.000 0.726 39 K HN -0.051 nan 8.250 nan 0.000 0.443 40 V N 1.394 121.324 119.914 0.026 0.000 2.453 40 V HA -0.231 3.889 4.120 0.001 0.000 0.252 40 V C 1.395 177.538 176.094 0.082 0.000 1.068 40 V CA 1.861 64.196 62.300 0.058 0.000 1.070 40 V CB -0.255 31.598 31.823 0.050 0.000 0.664 40 V HN 0.229 nan 8.190 nan 0.000 0.461 41 S N -1.056 114.680 115.700 0.060 0.000 2.663 41 S HA 0.370 4.841 4.470 0.001 0.000 0.243 41 S C 1.335 175.962 174.600 0.045 0.000 1.009 41 S CA 0.442 58.680 58.200 0.063 0.000 0.988 41 S CB 1.109 64.338 63.200 0.050 0.000 0.896 41 S HN 0.633 nan 8.310 nan 0.000 0.502 42 G N -0.173 108.655 108.800 0.047 0.000 2.727 42 G HA2 0.176 4.136 3.960 0.001 0.000 0.207 42 G HA3 0.176 4.136 3.960 0.001 0.000 0.207 42 G C -0.194 174.750 174.900 0.073 0.000 1.060 42 G CA -0.104 45.018 45.100 0.037 0.000 0.814 42 G HN 0.468 nan 8.290 nan 0.000 0.576 43 Y N 2.459 122.705 120.300 -0.090 0.000 2.721 43 Y HA 0.547 5.098 4.550 0.002 0.000 0.328 43 Y C -0.723 175.112 175.900 -0.108 0.000 1.003 43 Y CA -1.089 56.910 58.100 -0.169 0.000 1.275 43 Y CB 0.220 38.493 38.460 -0.312 0.000 1.097 43 Y HN 0.133 nan 8.280 nan 0.000 0.514 44 N N 2.512 121.132 118.700 -0.133 0.000 2.509 44 N HA 0.417 5.158 4.740 0.001 0.000 0.280 44 N C -1.876 173.683 175.510 0.082 0.000 1.306 44 N CA -1.169 51.903 53.050 0.037 0.000 0.782 44 N CB 0.922 39.506 38.487 0.161 0.000 1.493 44 N HN 0.296 nan 8.380 nan 0.000 0.498 45 N N 0.780 119.613 118.700 0.222 0.000 2.518 45 N HA 0.376 5.116 4.740 0.001 0.000 0.254 45 N C -1.714 174.000 175.510 0.340 0.000 0.979 45 N CA -0.178 53.051 53.050 0.298 0.000 0.930 45 N CB 0.558 39.191 38.487 0.243 0.000 1.152 45 N HN 0.568 nan 8.380 nan 0.000 0.505 46 F N 3.116 123.264 119.950 0.330 0.000 2.946 46 F HA 0.125 4.652 4.527 0.001 0.000 0.375 46 F C 0.020 176.071 175.800 0.419 0.000 1.320 46 F CA -0.652 57.536 58.000 0.314 0.000 1.181 46 F CB 0.407 39.600 39.000 0.321 0.000 2.051 46 F HN 0.341 nan 8.300 nan 0.000 0.622 47 Y N 0.911 121.500 120.300 0.482 0.000 2.283 47 Y HA -0.254 4.296 4.550 0.001 0.000 0.285 47 Y C 1.915 177.883 175.900 0.114 0.000 1.176 47 Y CA 1.491 59.785 58.100 0.323 0.000 1.229 47 Y CB -0.604 38.104 38.460 0.412 0.000 0.975 47 Y HN 0.491 nan 8.280 nan 0.000 0.537 48 E N -1.251 119.046 120.200 0.162 0.000 2.331 48 E HA -0.157 4.194 4.350 0.001 0.000 0.199 48 E C 1.050 177.167 176.600 -0.805 0.000 1.008 48 E CA 1.113 57.199 56.400 -0.524 0.000 0.843 48 E CB -0.443 28.831 29.700 -0.710 0.000 0.761 48 E HN 0.498 nan 8.360 nan 0.000 0.507 49 F N -1.029 118.811 119.950 -0.183 0.000 2.688 49 F HA 0.405 4.933 4.527 0.001 0.000 0.310 49 F C 0.732 176.464 175.800 -0.112 0.000 1.098 49 F CA 0.078 57.959 58.000 -0.199 0.000 1.228 49 F CB 1.377 40.206 39.000 -0.286 0.000 1.042 49 F HN -0.022 nan 8.300 nan 0.000 0.557 50 G N 0.144 108.954 108.800 0.017 0.000 2.465 50 G HA2 -0.074 3.887 3.960 0.001 0.000 0.681 50 G HA3 -0.074 3.887 3.960 0.001 0.000 0.681 50 G C 0.082 174.887 174.900 -0.158 0.000 1.340 50 G CA -0.946 44.106 45.100 -0.081 0.000 0.884 50 G HN 0.067 nan 8.290 nan 0.000 0.650 51 L N 0.005 121.006 121.223 -0.370 0.000 2.156 51 L HA 0.128 4.469 4.340 0.001 0.000 0.208 51 L C 0.973 177.740 176.870 -0.171 0.000 1.095 51 L CA 0.554 55.085 54.840 -0.514 0.000 0.770 51 L CB -0.401 41.319 42.059 -0.565 0.000 0.914 51 L HN 0.457 nan 8.230 nan 0.000 0.439 52 D N 0.879 121.213 120.400 -0.110 0.000 2.382 52 D HA 0.019 4.660 4.640 0.001 0.000 0.245 52 D C 1.017 177.285 176.300 -0.053 0.000 1.120 52 D CA -0.108 53.857 54.000 -0.059 0.000 0.890 52 D CB 0.991 41.766 40.800 -0.042 0.000 1.201 52 D HN -0.058 nan 8.370 nan 0.000 0.433 53 K N 1.175 121.497 120.400 -0.130 0.000 2.286 53 K HA -0.147 4.174 4.320 0.001 0.000 0.203 53 K C 1.350 177.877 176.600 -0.121 0.000 1.045 53 K CA 0.695 56.825 56.287 -0.263 0.000 0.935 53 K CB -0.036 32.080 32.500 -0.640 0.000 0.737 53 K HN 0.437 nan 8.250 nan 0.000 0.460 54 A N 0.873 123.660 122.820 -0.055 0.000 2.115 54 A HA -0.028 4.292 4.320 0.001 0.000 0.211 54 A C 1.448 179.025 177.584 -0.011 0.000 1.169 54 A CA 0.412 52.437 52.037 -0.021 0.000 0.787 54 A CB 0.106 19.099 19.000 -0.012 0.000 0.858 54 A HN 0.075 nan 8.150 nan 0.000 0.474 55 D N 0.944 121.343 120.400 -0.002 0.000 2.104 55 D HA -0.130 4.511 4.640 0.001 0.000 0.194 55 D C -0.400 175.911 176.300 0.018 0.000 0.994 55 D CA 1.864 55.871 54.000 0.012 0.000 0.830 55 D CB -1.355 39.456 40.800 0.018 0.000 0.959 55 D HN 0.364 nan 8.370 nan 0.000 0.452 56 P HA -0.147 nan 4.420 nan 0.000 0.214 56 P C 1.330 178.553 177.300 -0.128 0.000 1.163 56 P CA 1.985 65.097 63.100 0.020 0.000 0.883 56 P CB -0.019 31.814 31.700 0.221 0.000 0.788 57 A N 0.655 123.445 122.820 -0.049 0.000 1.940 57 A HA -0.104 4.217 4.320 0.001 0.000 0.219 57 A C 2.462 179.985 177.584 -0.101 0.000 1.176 57 A CA 2.418 54.414 52.037 -0.068 0.000 0.631 57 A CB -1.582 17.403 19.000 -0.025 0.000 0.814 57 A HN 0.284 nan 8.150 nan 0.000 0.446 58 A N -1.210 121.560 122.820 -0.084 0.000 2.208 58 A HA 0.046 4.366 4.320 0.001 0.000 0.209 58 A C 1.494 179.012 177.584 -0.109 0.000 1.161 58 A CA 1.152 53.142 52.037 -0.078 0.000 0.782 58 A CB -0.161 18.812 19.000 -0.044 0.000 0.816 58 A HN 0.564 nan 8.150 nan 0.000 0.477 59 N N -1.317 117.271 118.700 -0.186 0.000 2.166 59 N HA 0.119 4.859 4.740 0.001 0.000 0.222 59 N C 1.420 176.598 175.510 -0.554 0.000 1.282 59 N CA 0.780 53.700 53.050 -0.216 0.000 0.890 59 N CB 0.018 38.486 38.487 -0.032 0.000 1.114 59 N HN 0.308 nan 8.380 nan 0.000 0.494 60 A N 1.008 123.266 122.820 -0.936 0.000 2.186 60 A HA 0.050 4.371 4.320 0.001 0.000 0.219 60 A C 2.162 179.385 177.584 -0.602 0.000 1.159 60 A CA 1.632 52.828 52.037 -1.402 0.000 0.680 60 A CB -0.948 17.472 19.000 -0.966 0.000 0.787 60 A HN 0.292 nan 8.150 nan 0.000 0.467 61 G N 0.273 108.867 108.800 -0.344 0.000 2.432 61 G HA2 -0.198 3.762 3.960 0.001 0.000 0.219 61 G HA3 -0.198 3.762 3.960 0.001 0.000 0.219 61 G C 1.775 176.612 174.900 -0.105 0.000 1.135 61 G CA 1.397 46.395 45.100 -0.171 0.000 0.767 61 G HN 0.882 nan 8.290 nan 0.000 0.550 62 S N -0.612 115.031 115.700 -0.094 0.000 2.555 62 S HA 0.189 4.659 4.470 0.001 0.000 0.230 62 S C 0.993 175.627 174.600 0.056 0.000 0.978 62 S CA -0.197 58.003 58.200 -0.001 0.000 0.934 62 S CB -0.086 63.137 63.200 0.037 0.000 0.766 62 S HN 0.206 nan 8.310 nan 0.000 0.533 63 L N 2.237 123.498 121.223 0.062 0.000 2.281 63 L HA 0.346 4.686 4.340 0.001 0.000 0.285 63 L C -0.472 176.475 176.870 0.129 0.000 1.074 63 L CA -0.359 54.573 54.840 0.154 0.000 0.817 63 L CB 0.842 43.049 42.059 0.247 0.000 1.168 63 L HN 0.159 nan 8.230 nan 0.000 0.434 64 K N 3.049 123.546 120.400 0.162 0.000 2.262 64 K HA 0.094 4.415 4.320 0.001 0.000 0.288 64 K C 0.940 177.713 176.600 0.289 0.000 1.090 64 K CA -0.071 56.315 56.287 0.165 0.000 0.918 64 K CB 0.640 33.220 32.500 0.133 0.000 1.139 64 K HN 0.631 nan 8.250 nan 0.000 0.462 65 T N -1.252 113.437 114.554 0.224 0.000 3.122 65 T HA 0.027 4.378 4.350 0.001 0.000 0.250 65 T C -0.041 174.875 174.700 0.360 0.000 1.067 65 T CA -0.206 62.044 62.100 0.249 0.000 0.966 65 T CB 0.016 68.879 68.868 -0.009 0.000 1.002 65 T HN 0.362 nan 8.240 nan 0.000 0.542 66 D N 2.003 122.536 120.400 0.222 0.000 2.764 66 D HA 0.354 4.994 4.640 0.001 0.000 0.227 66 D C -2.464 173.864 176.300 0.047 0.000 1.347 66 D CA -1.325 52.694 54.000 0.032 0.000 0.953 66 D CB 2.028 42.532 40.800 -0.493 0.000 1.476 66 D HN 0.102 nan 8.370 nan 0.000 0.585 67 P HA 0.221 nan 4.420 nan 0.000 0.271 67 P C -0.650 176.878 177.300 0.380 0.000 1.238 67 P CA -0.538 62.673 63.100 0.184 0.000 0.794 67 P CB 0.905 32.673 31.700 0.114 0.000 0.959 68 W N -0.986 120.409 121.300 0.159 0.000 3.137 68 W HA 0.323 4.984 4.660 0.001 0.000 0.324 68 W C -1.699 174.896 176.519 0.127 0.000 1.253 68 W CA -0.487 56.953 57.345 0.158 0.000 1.183 68 W CB 2.565 32.150 29.460 0.209 0.000 1.424 68 W HN 0.249 nan 8.180 nan 0.000 0.566 69 T N 4.616 118.923 114.554 -0.412 0.000 3.176 69 T HA 0.247 4.598 4.350 0.001 0.000 0.337 69 T C -0.809 173.811 174.700 -0.134 0.000 0.957 69 T CA -0.448 61.558 62.100 -0.156 0.000 1.092 69 T CB 0.560 69.336 68.868 -0.154 0.000 1.018 69 T HN 0.305 nan 8.240 nan 0.000 0.473 70 L N 3.712 125.016 121.223 0.135 0.000 2.261 70 L HA 0.524 4.865 4.340 0.001 0.000 0.289 70 L C -0.022 176.923 176.870 0.126 0.000 1.059 70 L CA -0.502 54.457 54.840 0.199 0.000 0.816 70 L CB 0.647 42.903 42.059 0.328 0.000 1.191 70 L HN 0.436 nan 8.230 nan 0.000 0.431 71 K N 5.664 126.112 120.400 0.080 0.000 2.265 71 K HA 0.412 4.733 4.320 0.001 0.000 0.267 71 K C -0.809 175.824 176.600 0.055 0.000 0.994 71 K CA -0.771 55.551 56.287 0.058 0.000 0.860 71 K CB 1.082 33.597 32.500 0.025 0.000 1.099 71 K HN 0.459 nan 8.250 nan 0.000 0.448 72 I N 4.338 124.943 120.570 0.058 0.000 2.291 72 I HA 0.137 4.308 4.170 0.001 0.000 0.290 72 I C 0.537 176.669 176.117 0.025 0.000 1.050 72 I CA -0.060 61.264 61.300 0.040 0.000 1.245 72 I CB -0.039 37.998 38.000 0.062 0.000 1.405 72 I HN 0.664 nan 8.210 nan 0.000 0.478 73 S N 3.975 119.678 115.700 0.006 0.000 2.971 73 S HA 0.981 5.452 4.470 0.001 0.000 0.320 73 S C 0.338 174.937 174.600 -0.002 0.000 1.111 73 S CA -0.096 58.107 58.200 0.006 0.000 0.870 73 S CB 1.753 64.956 63.200 0.004 0.000 1.331 73 S HN 1.142 nan 8.310 nan 0.000 0.635 74 G N 0.923 109.724 108.800 0.001 0.000 2.498 74 G HA2 -0.199 3.761 3.960 0.001 0.000 0.245 74 G HA3 -0.199 3.761 3.960 0.001 0.000 0.245 74 G C -0.273 174.632 174.900 0.008 0.000 1.204 74 G CA 0.304 45.404 45.100 0.001 0.000 0.933 74 G HN 1.004 nan 8.290 nan 0.000 0.574 75 E N 0.349 120.555 120.200 0.011 0.000 2.950 75 E HA 0.433 4.783 4.350 0.001 0.000 0.312 75 E C 0.026 176.637 176.600 0.017 0.000 1.258 75 E CA 0.370 56.780 56.400 0.017 0.000 1.363 75 E CB -0.479 29.235 29.700 0.024 0.000 1.109 75 E HN 0.712 nan 8.360 nan 0.000 0.484 76 V N 1.080 121.004 119.914 0.016 0.000 2.789 76 V HA 0.468 4.589 4.120 0.001 0.000 0.311 76 V C 0.878 176.984 176.094 0.021 0.000 1.073 76 V CA -0.145 62.167 62.300 0.021 0.000 0.921 76 V CB 1.876 33.712 31.823 0.022 0.000 1.009 76 V HN 0.393 nan 8.190 nan 0.000 0.426 77 A N 3.669 126.503 122.820 0.023 0.000 1.898 77 A HA 0.090 4.411 4.320 0.001 0.000 0.214 77 A C 1.059 178.657 177.584 0.023 0.000 1.183 77 A CA 0.992 53.041 52.037 0.021 0.000 0.622 77 A CB 0.002 19.015 19.000 0.021 0.000 0.824 77 A HN 0.710 nan 8.150 nan 0.000 0.444 78 K N 1.256 121.673 120.400 0.029 0.000 2.526 78 K HA 0.258 4.579 4.320 0.001 0.000 0.214 78 K C -2.886 173.735 176.600 0.035 0.000 1.088 78 K CA -1.978 54.327 56.287 0.030 0.000 1.058 78 K CB 0.939 33.459 32.500 0.034 0.000 1.653 78 K HN 0.275 nan 8.250 nan 0.000 0.521 79 P HA -0.039 nan 4.420 nan 0.000 0.263 79 P C -0.311 177.011 177.300 0.038 0.000 1.195 79 P CA 0.244 63.364 63.100 0.032 0.000 0.762 79 P CB 0.552 32.266 31.700 0.024 0.000 0.799 80 L N 0.886 122.139 121.223 0.051 0.000 2.267 80 L HA 0.968 5.308 4.340 0.001 0.000 0.264 80 L C -0.014 176.893 176.870 0.062 0.000 1.021 80 L CA -0.896 53.978 54.840 0.056 0.000 0.861 80 L CB 1.580 43.682 42.059 0.073 0.000 1.443 80 L HN 0.257 nan 8.230 nan 0.000 0.475 81 T N 0.441 115.036 114.554 0.067 0.000 3.295 81 T HA 0.612 4.962 4.350 0.001 0.000 0.331 81 T C -1.549 173.205 174.700 0.090 0.000 1.142 81 T CA -0.323 61.821 62.100 0.074 0.000 1.078 81 T CB 1.112 70.009 68.868 0.049 0.000 1.150 81 T HN 0.428 nan 8.240 nan 0.000 0.465 82 L N 5.021 126.320 121.223 0.127 0.000 2.325 82 L HA 0.649 4.989 4.340 0.001 0.000 0.278 82 L C 0.108 177.081 176.870 0.171 0.000 1.023 82 L CA -0.447 54.482 54.840 0.148 0.000 0.811 82 L CB 1.786 43.966 42.059 0.202 0.000 1.249 82 L HN 0.801 nan 8.230 nan 0.000 0.431 83 D N -1.356 119.140 120.400 0.160 0.000 2.385 83 D HA 0.183 4.824 4.640 0.001 0.000 0.254 83 D C 1.026 177.479 176.300 0.254 0.000 1.053 83 D CA -0.449 53.672 54.000 0.201 0.000 0.992 83 D CB 0.379 41.271 40.800 0.154 0.000 1.145 83 D HN 0.601 nan 8.370 nan 0.000 0.523 84 H N -0.270 118.942 119.070 0.237 0.000 2.330 84 H HA -0.243 4.313 4.556 0.001 0.000 0.290 84 H C 0.920 176.333 175.328 0.142 0.000 1.111 84 H CA 2.622 58.799 56.048 0.216 0.000 1.226 84 H CB 0.152 30.031 29.762 0.195 0.000 1.355 84 H HN 0.457 nan 8.280 nan 0.000 0.485 85 D N -0.430 120.110 120.400 0.234 0.000 2.178 85 D HA -0.123 4.517 4.640 0.001 0.000 0.202 85 D C 1.552 177.893 176.300 0.069 0.000 0.974 85 D CA 1.146 55.236 54.000 0.150 0.000 0.841 85 D CB -0.112 40.779 40.800 0.151 0.000 0.953 85 D HN 0.537 nan 8.370 nan 0.000 0.478 86 D N 1.101 121.546 120.400 0.075 0.000 2.104 86 D HA -0.130 4.511 4.640 0.001 0.000 0.194 86 D C 2.425 178.765 176.300 0.068 0.000 0.994 86 D CA 0.390 54.417 54.000 0.044 0.000 0.830 86 D CB -0.445 40.397 40.800 0.070 0.000 0.959 86 D HN 0.261 nan 8.370 nan 0.000 0.452 87 L N 0.486 121.769 121.223 0.100 0.000 2.103 87 L HA -0.228 4.112 4.340 0.001 0.000 0.215 87 L C 2.288 179.255 176.870 0.162 0.000 1.080 87 L CA 1.909 56.843 54.840 0.156 0.000 0.764 87 L CB -0.961 41.114 42.059 0.026 0.000 0.890 87 L HN 0.177 nan 8.230 nan 0.000 0.435 88 T N -4.119 110.477 114.554 0.070 0.000 3.014 88 T HA 0.127 4.478 4.350 0.001 0.000 0.250 88 T C 1.801 176.546 174.700 0.075 0.000 1.060 88 T CA -0.115 62.040 62.100 0.090 0.000 1.040 88 T CB 0.271 69.177 68.868 0.063 0.000 0.971 88 T HN 0.272 nan 8.240 nan 0.000 0.497 89 R N 0.108 120.628 120.500 0.033 0.000 2.191 89 R HA 0.378 4.718 4.340 0.001 0.000 0.196 89 R C 2.499 178.746 176.300 -0.088 0.000 0.991 89 R CA -0.394 55.703 56.100 -0.004 0.000 1.075 89 R CB -0.032 30.268 30.300 0.001 0.000 1.040 89 R HN -0.042 nan 8.270 nan 0.000 0.526 90 R N 0.760 121.162 120.500 -0.163 0.000 2.105 90 R HA -0.009 4.331 4.340 0.001 0.000 0.239 90 R C -0.201 175.676 176.300 -0.706 0.000 1.135 90 R CA 1.449 57.287 56.100 -0.437 0.000 0.967 90 R CB -0.038 29.953 30.300 -0.515 0.000 0.861 90 R HN 0.005 nan 8.270 nan 0.000 0.442 91 F N 0.223 119.968 119.950 -0.342 0.000 2.577 91 F HA 0.415 4.942 4.527 0.001 0.000 0.318 91 F C -1.884 173.828 175.800 -0.147 0.000 1.065 91 F CA -2.837 54.953 58.000 -0.351 0.000 0.929 91 F CB 1.535 40.057 39.000 -0.796 0.000 1.237 91 F HN -0.111 nan 8.300 nan 0.000 0.468 92 P HA 0.111 nan 4.420 nan 0.000 0.270 92 P C -0.704 176.729 177.300 0.223 0.000 1.242 92 P CA -0.093 63.102 63.100 0.158 0.000 0.768 92 P CB 0.582 32.366 31.700 0.140 0.000 0.820 93 L N 3.931 125.292 121.223 0.230 0.000 2.456 93 L HA 0.143 4.484 4.340 0.001 0.000 0.272 93 L C 1.188 178.213 176.870 0.258 0.000 1.189 93 L CA 0.873 55.866 54.840 0.255 0.000 0.846 93 L CB -0.376 41.837 42.059 0.257 0.000 1.111 93 L HN 0.432 nan 8.230 nan 0.000 0.475 94 E N 1.362 121.671 120.200 0.183 0.000 2.340 94 E HA 0.363 4.713 4.350 0.001 0.000 0.273 94 E C -1.225 175.384 176.600 0.015 0.000 0.891 94 E CA -0.840 55.671 56.400 0.184 0.000 0.757 94 E CB 2.307 32.127 29.700 0.199 0.000 1.231 94 E HN 0.475 nan 8.360 nan 0.000 0.439 95 E N 2.527 122.759 120.200 0.053 0.000 2.146 95 E HA 0.286 4.636 4.350 0.001 0.000 0.282 95 E C -0.973 175.603 176.600 -0.039 0.000 0.989 95 E CA -0.478 55.837 56.400 -0.141 0.000 0.799 95 E CB 0.767 30.424 29.700 -0.072 0.000 1.088 95 E HN 0.326 nan 8.360 nan 0.000 0.397 96 R N 4.337 124.716 120.500 -0.202 0.000 2.513 96 R HA 0.432 4.772 4.340 0.001 0.000 0.301 96 R C -0.576 175.514 176.300 -0.351 0.000 0.968 96 R CA -0.580 55.333 56.100 -0.313 0.000 0.872 96 R CB 1.629 31.413 30.300 -0.860 0.000 1.177 96 R HN 0.527 nan 8.270 nan 0.000 0.444 97 I N 4.395 124.892 120.570 -0.121 0.000 2.287 97 I HA 0.247 4.418 4.170 0.001 0.000 0.290 97 I C -0.402 175.831 176.117 0.193 0.000 1.069 97 I CA -0.207 61.072 61.300 -0.036 0.000 1.237 97 I CB 0.196 38.213 38.000 0.029 0.000 1.418 97 I HN 0.458 nan 8.210 nan 0.000 0.481 98 Y N 5.479 125.888 120.300 0.182 0.000 2.534 98 Y HA 0.547 5.097 4.550 0.000 0.000 0.329 98 Y C 0.517 176.575 175.900 0.265 0.000 1.154 98 Y CA -1.464 56.813 58.100 0.295 0.000 1.192 98 Y CB 1.596 40.226 38.460 0.283 0.000 1.275 98 Y HN 0.455 nan 8.280 nan 0.000 0.491 99 R N 2.121 122.923 120.500 0.503 0.000 2.428 99 R HA 0.449 4.789 4.340 0.001 0.000 0.294 99 R C -1.138 175.348 176.300 0.311 0.000 1.000 99 R CA -0.730 55.569 56.100 0.331 0.000 0.960 99 R CB 1.556 31.993 30.300 0.229 0.000 1.076 99 R HN 0.546 nan 8.270 nan 0.000 0.475 100 M N 3.331 123.090 119.600 0.266 0.000 2.043 100 M HA 0.239 4.720 4.480 0.001 0.000 0.322 100 M C -1.118 175.225 176.300 0.072 0.000 0.962 100 M CA -0.992 54.424 55.300 0.194 0.000 0.927 100 M CB 1.199 33.987 32.600 0.314 0.000 1.466 100 M HN 0.711 nan 8.290 nan 0.000 0.412 101 R N 4.214 124.696 120.500 -0.029 0.000 2.215 101 R HA 0.361 4.702 4.340 0.001 0.000 0.337 101 R C -0.922 175.252 176.300 -0.209 0.000 1.010 101 R CA -0.156 55.889 56.100 -0.091 0.000 0.871 101 R CB 0.302 30.585 30.300 -0.028 0.000 1.134 101 R HN 0.796 nan 8.270 nan 0.000 0.477 102 C N 3.761 122.732 119.300 -0.548 0.000 2.604 102 C HA 0.200 4.660 4.460 0.001 0.000 0.396 102 C C 1.921 176.706 174.990 -0.341 0.000 1.282 102 C CA -0.546 58.071 59.018 -0.668 0.000 2.292 102 C CB 0.591 27.395 27.740 -1.560 0.000 2.633 102 C HN 0.836 nan 8.230 nan 0.000 0.620 103 V N 3.316 123.102 119.914 -0.214 0.000 2.913 103 V HA -0.064 4.057 4.120 0.001 0.000 0.260 103 V C 2.083 178.170 176.094 -0.011 0.000 1.098 103 V CA 2.058 64.222 62.300 -0.227 0.000 1.121 103 V CB -0.657 31.055 31.823 -0.185 0.000 0.714 103 V HN 0.974 nan 8.190 nan 0.000 0.487 104 E N 0.357 120.453 120.200 -0.173 0.000 2.515 104 E HA 0.172 4.522 4.350 0.001 0.000 0.201 104 E C 1.145 177.488 176.600 -0.428 0.000 1.071 104 E CA 0.549 56.775 56.400 -0.289 0.000 0.880 104 E CB -0.179 29.472 29.700 -0.083 0.000 0.828 104 E HN 0.656 nan 8.360 nan 0.000 0.540 105 A N 0.438 123.102 122.820 -0.260 0.000 3.061 105 A HA -0.131 4.189 4.320 0.001 0.000 0.244 105 A C -0.170 177.436 177.584 0.038 0.000 1.357 105 A CA 0.860 52.819 52.037 -0.131 0.000 0.889 105 A CB -2.425 16.420 19.000 -0.259 0.000 1.092 105 A HN 0.521 nan 8.150 nan 0.000 0.694 106 W N -0.457 120.841 121.300 -0.004 0.000 2.761 106 W HA 0.788 5.448 4.660 0.000 0.000 0.340 106 W C -0.049 176.527 176.519 0.093 0.000 1.072 106 W CA -0.234 57.134 57.345 0.038 0.000 1.215 106 W CB 1.196 30.695 29.460 0.065 0.000 1.420 106 W HN 0.960 nan 8.180 nan 0.000 0.519 107 S N 2.200 118.192 115.700 0.487 0.000 2.732 107 S HA 0.875 5.345 4.470 0.001 0.000 0.293 107 S C -0.705 174.156 174.600 0.436 0.000 1.159 107 S CA -1.021 57.407 58.200 0.381 0.000 0.847 107 S CB 2.660 66.042 63.200 0.303 0.000 1.169 107 S HN 0.624 nan 8.310 nan 0.000 0.501 108 M N 0.261 120.092 119.600 0.384 0.000 2.721 108 M HA 0.544 5.025 4.480 0.001 0.000 0.271 108 M C -1.860 174.654 176.300 0.358 0.000 1.259 108 M CA -0.830 54.645 55.300 0.291 0.000 0.835 108 M CB 2.381 35.125 32.600 0.239 0.000 1.689 108 M HN 0.488 nan 8.290 nan 0.000 0.470 109 V N 1.995 122.083 119.914 0.290 0.000 2.482 109 V HA 0.614 4.735 4.120 0.001 0.000 0.295 109 V C -0.993 175.085 176.094 -0.027 0.000 1.026 109 V CA -0.633 61.786 62.300 0.199 0.000 0.856 109 V CB 2.048 34.022 31.823 0.252 0.000 1.001 109 V HN 0.621 nan 8.190 nan 0.000 0.424 110 V N 6.707 126.498 119.914 -0.206 0.000 2.735 110 V HA 0.555 4.675 4.120 0.001 0.000 0.310 110 V C -2.426 173.214 176.094 -0.756 0.000 1.061 110 V CA -1.923 59.973 62.300 -0.674 0.000 0.913 110 V CB 2.836 33.879 31.823 -1.301 0.000 1.005 110 V HN 0.727 nan 8.190 nan 0.000 0.428 111 P HA 0.218 nan 4.420 nan 0.000 0.226 111 P C -0.752 176.200 177.300 -0.581 0.000 1.832 111 P CA -0.372 62.365 63.100 -0.606 0.000 1.092 111 P CB -0.019 31.306 31.700 -0.626 0.000 1.873 112 W N 2.981 124.073 121.300 -0.347 0.000 2.093 112 W HA 0.376 5.037 4.660 0.002 0.000 0.352 112 W C 0.749 177.033 176.519 -0.392 0.000 1.294 112 W CA -0.428 56.717 57.345 -0.333 0.000 1.290 112 W CB 0.498 29.773 29.460 -0.308 0.000 1.149 112 W HN 0.119 nan 8.180 nan 0.000 0.606 113 I N 1.826 122.364 120.570 -0.052 0.000 2.512 113 I HA 0.726 4.896 4.170 0.001 0.000 0.287 113 I C 0.348 176.395 176.117 -0.115 0.000 1.069 113 I CA -0.466 60.707 61.300 -0.211 0.000 1.056 113 I CB 1.479 39.259 38.000 -0.368 0.000 1.229 113 I HN 0.606 nan 8.210 nan 0.000 0.429 114 G N 5.019 113.756 108.800 -0.104 0.000 2.341 114 G HA2 0.546 4.507 3.960 0.001 0.000 0.299 114 G HA3 0.546 4.507 3.960 0.001 0.000 0.299 114 G C -1.885 173.000 174.900 -0.026 0.000 1.274 114 G CA -0.675 44.362 45.100 -0.106 0.000 0.853 114 G HN 0.496 nan 8.290 nan 0.000 0.493 115 F N -0.832 119.043 119.950 -0.125 0.000 2.563 115 F HA 0.845 5.372 4.527 0.001 0.000 0.316 115 F C -2.494 173.151 175.800 -0.259 0.000 1.076 115 F CA -3.100 54.808 58.000 -0.153 0.000 0.921 115 F CB 1.797 40.712 39.000 -0.142 0.000 1.209 115 F HN 0.358 nan 8.300 nan 0.000 0.462 116 P HA -0.068 nan 4.420 nan 0.000 0.265 116 P C 0.635 177.684 177.300 -0.418 0.000 1.193 116 P CA -0.111 62.765 63.100 -0.373 0.000 0.765 116 P CB 1.439 32.830 31.700 -0.514 0.000 0.823 117 L N 4.776 125.806 121.223 -0.321 0.000 2.079 117 L HA -0.217 4.123 4.340 0.001 0.000 0.210 117 L C 2.566 179.378 176.870 -0.098 0.000 1.081 117 L CA 2.228 56.958 54.840 -0.183 0.000 0.752 117 L CB -1.825 40.204 42.059 -0.051 0.000 0.896 117 L HN 0.546 nan 8.230 nan 0.000 0.433 118 H N -1.418 117.665 119.070 0.022 0.000 2.460 118 H HA -0.173 4.383 4.556 0.001 0.000 0.297 118 H C 1.948 177.300 175.328 0.040 0.000 1.103 118 H CA 1.905 57.974 56.048 0.036 0.000 1.292 118 H CB -0.755 29.027 29.762 0.033 0.000 1.376 118 H HN 0.374 nan 8.280 nan 0.000 0.531 119 K N 0.199 120.523 120.400 -0.126 0.000 2.097 119 K HA -0.017 4.304 4.320 0.001 0.000 0.205 119 K C 2.232 178.831 176.600 -0.002 0.000 1.050 119 K CA 1.070 57.373 56.287 0.027 0.000 0.938 119 K CB -0.064 32.391 32.500 -0.076 0.000 0.718 119 K HN 0.331 nan 8.250 nan 0.000 0.442 120 L N 1.054 122.156 121.223 -0.201 0.000 2.044 120 L HA -0.128 4.213 4.340 0.001 0.000 0.205 120 L C 2.063 178.999 176.870 0.110 0.000 1.075 120 L CA 1.142 55.944 54.840 -0.062 0.000 0.747 120 L CB -0.125 41.925 42.059 -0.015 0.000 0.903 120 L HN 0.212 nan 8.230 nan 0.000 0.435 121 L N -0.316 120.957 121.223 0.083 0.000 2.131 121 L HA -0.176 4.164 4.340 0.001 0.000 0.210 121 L C 2.810 179.742 176.870 0.105 0.000 1.092 121 L CA 0.995 55.889 54.840 0.091 0.000 0.759 121 L CB -0.788 41.322 42.059 0.084 0.000 0.903 121 L HN 0.297 nan 8.230 nan 0.000 0.435 122 A N 0.114 123.013 122.820 0.131 0.000 1.933 122 A HA -0.162 4.158 4.320 0.001 0.000 0.218 122 A C 2.300 179.955 177.584 0.118 0.000 1.175 122 A CA 1.239 53.350 52.037 0.123 0.000 0.628 122 A CB -0.573 18.516 19.000 0.149 0.000 0.814 122 A HN 0.331 nan 8.150 nan 0.000 0.444 123 L N -0.823 120.492 121.223 0.154 0.000 2.012 123 L HA -0.244 4.097 4.340 0.001 0.000 0.210 123 L C 3.057 179.986 176.870 0.099 0.000 1.073 123 L CA 1.417 56.340 54.840 0.138 0.000 0.748 123 L CB -0.548 41.628 42.059 0.195 0.000 0.891 123 L HN 0.472 nan 8.230 nan 0.000 0.431 124 A N -0.907 121.973 122.820 0.100 0.000 2.067 124 A HA -0.160 4.160 4.320 0.001 0.000 0.219 124 A C 0.687 178.304 177.584 0.055 0.000 1.158 124 A CA 0.531 52.611 52.037 0.072 0.000 0.661 124 A CB -0.304 18.736 19.000 0.067 0.000 0.801 124 A HN 0.597 nan 8.150 nan 0.000 0.452 125 E N -0.693 119.542 120.200 0.058 0.000 2.613 125 E HA -0.127 4.223 4.350 0.001 0.000 0.161 125 E C -2.445 174.177 176.600 0.036 0.000 1.664 125 E CA 0.280 56.707 56.400 0.045 0.000 0.661 125 E CB -1.466 28.257 29.700 0.038 0.000 1.098 125 E HN 0.563 nan 8.360 nan 0.000 0.364 126 P HA -0.068 nan 4.420 nan 0.000 0.269 126 P C 0.387 177.701 177.300 0.023 0.000 1.209 126 P CA 0.166 63.283 63.100 0.028 0.000 0.776 126 P CB 0.732 32.450 31.700 0.029 0.000 0.876 127 T N -1.849 112.717 114.554 0.021 0.000 2.816 127 T HA 0.117 4.468 4.350 0.001 0.000 0.282 127 T C 1.566 176.276 174.700 0.016 0.000 0.993 127 T CA 0.020 62.130 62.100 0.018 0.000 0.994 127 T CB -0.072 68.806 68.868 0.017 0.000 1.025 127 T HN 0.406 nan 8.240 nan 0.000 0.529 128 S N 0.747 116.455 115.700 0.014 0.000 2.500 128 S HA -0.113 4.358 4.470 0.001 0.000 0.239 128 S C 1.363 175.971 174.600 0.014 0.000 0.989 128 S CA 0.557 58.764 58.200 0.011 0.000 0.951 128 S CB -0.608 62.598 63.200 0.010 0.000 0.759 128 S HN 0.740 nan 8.310 nan 0.000 0.523 129 N N 1.774 120.484 118.700 0.018 0.000 2.373 129 N HA 0.291 5.032 4.740 0.001 0.000 0.181 129 N C 0.325 175.856 175.510 0.035 0.000 1.082 129 N CA 0.588 53.653 53.050 0.025 0.000 0.885 129 N CB 0.108 38.609 38.487 0.024 0.000 0.977 129 N HN 0.555 nan 8.380 nan 0.000 0.462 130 A N 1.009 123.847 122.820 0.030 0.000 2.451 130 A HA 0.209 4.529 4.320 0.001 0.000 0.266 130 A C 0.962 178.561 177.584 0.026 0.000 1.119 130 A CA 0.108 52.169 52.037 0.039 0.000 0.786 130 A CB 0.472 19.491 19.000 0.030 0.000 1.061 130 A HN 0.097 nan 8.150 nan 0.000 0.503 131 K N 0.988 121.418 120.400 0.051 0.000 2.474 131 K HA 0.198 4.519 4.320 0.001 0.000 0.204 131 K C -1.019 175.406 176.600 -0.292 0.000 1.220 131 K CA 0.519 56.754 56.287 -0.087 0.000 0.966 131 K CB 0.606 33.092 32.500 -0.023 0.000 1.049 131 K HN 0.762 nan 8.250 nan 0.000 0.554 132 Y N -0.523 119.812 120.300 0.059 0.000 2.615 132 Y HA 0.401 4.952 4.550 0.001 0.000 0.341 132 Y C -0.575 175.352 175.900 0.046 0.000 1.089 132 Y CA -1.225 56.931 58.100 0.092 0.000 1.049 132 Y CB 1.792 40.303 38.460 0.085 0.000 1.296 132 Y HN -0.426 nan 8.280 nan 0.000 0.470 133 V N 1.689 121.739 119.914 0.227 0.000 2.487 133 V HA 0.807 4.928 4.120 0.001 0.000 0.298 133 V C -0.608 175.426 176.094 -0.100 0.000 1.028 133 V CA -0.877 61.399 62.300 -0.040 0.000 0.860 133 V CB 1.343 33.073 31.823 -0.155 0.000 0.991 133 V HN 0.831 nan 8.190 nan 0.000 0.427 134 A N 5.195 127.888 122.820 -0.211 0.000 2.287 134 A HA 0.903 5.223 4.320 0.001 0.000 0.317 134 A C -1.008 176.449 177.584 -0.211 0.000 1.220 134 A CA -0.293 51.698 52.037 -0.076 0.000 0.835 134 A CB 0.390 19.389 19.000 -0.002 0.000 1.180 134 A HN 0.591 nan 8.150 nan 0.000 0.500 135 F N 0.614 120.611 119.950 0.079 0.000 2.458 135 F HA 0.668 5.195 4.527 0.001 0.000 0.330 135 F C 0.566 176.426 175.800 0.101 0.000 1.082 135 F CA -0.498 57.550 58.000 0.080 0.000 0.995 135 F CB 1.823 40.860 39.000 0.062 0.000 1.170 135 F HN 0.656 nan 8.300 nan 0.000 0.478 136 E N 0.558 120.933 120.200 0.292 0.000 2.292 136 E HA 0.415 4.765 4.350 0.001 0.000 0.272 136 E C -1.329 175.430 176.600 0.265 0.000 0.881 136 E CA -0.596 55.949 56.400 0.241 0.000 0.754 136 E CB 1.733 31.526 29.700 0.156 0.000 1.201 136 E HN 0.644 nan 8.360 nan 0.000 0.425 137 T N 3.352 118.084 114.554 0.297 0.000 2.899 137 T HA 0.266 4.616 4.350 0.001 0.000 0.284 137 T C 0.606 175.494 174.700 0.314 0.000 1.004 137 T CA -0.477 61.814 62.100 0.318 0.000 1.043 137 T CB 0.569 69.638 68.868 0.335 0.000 1.013 137 T HN 0.505 nan 8.240 nan 0.000 0.518 138 I N 1.755 122.533 120.570 0.347 0.000 2.813 138 I HA 0.136 4.307 4.170 0.001 0.000 0.287 138 I C -0.844 175.430 176.117 0.261 0.000 1.196 138 I CA -0.318 61.136 61.300 0.256 0.000 1.421 138 I CB 0.350 38.510 38.000 0.266 0.000 1.365 138 I HN 0.630 nan 8.210 nan 0.000 0.591 139 Y N 6.854 127.193 120.300 0.065 0.000 2.402 139 Y HA 0.612 5.163 4.550 0.001 0.000 0.332 139 Y C -0.318 175.587 175.900 0.009 0.000 0.960 139 Y CA -0.613 57.513 58.100 0.043 0.000 1.228 139 Y CB 1.096 39.583 38.460 0.045 0.000 1.120 139 Y HN 0.577 nan 8.280 nan 0.000 0.491 140 A N 8.725 131.293 122.820 -0.419 0.000 3.409 140 A HA 0.330 4.650 4.320 0.001 0.000 0.282 140 A C -2.198 175.135 177.584 -0.418 0.000 1.064 140 A CA -1.149 50.692 52.037 -0.326 0.000 0.889 140 A CB 0.107 19.041 19.000 -0.110 0.000 1.251 140 A HN 0.607 nan 8.150 nan 0.000 0.538 141 P HA -0.271 nan 4.420 nan 0.000 0.219 141 P C 0.499 177.644 177.300 -0.258 0.000 1.161 141 P CA 1.812 64.637 63.100 -0.457 0.000 0.909 141 P CB -0.110 31.351 31.700 -0.398 0.000 0.793 142 E N -0.210 119.883 120.200 -0.179 0.000 1.892 142 E HA 0.181 4.532 4.350 0.001 0.000 0.271 142 E C 0.840 177.393 176.600 -0.079 0.000 1.146 142 E CA -0.393 55.944 56.400 -0.105 0.000 1.096 142 E CB 0.284 29.945 29.700 -0.066 0.000 1.155 142 E HN 0.252 nan 8.360 nan 0.000 0.458 143 Q N 2.401 122.152 119.800 -0.082 0.000 1.277 143 Q HA 0.066 4.407 4.340 0.001 0.000 0.129 143 Q C -0.707 175.292 176.000 -0.001 0.000 0.603 143 Q CA 0.001 55.798 55.803 -0.011 0.000 0.600 143 Q CB 0.309 29.045 28.738 -0.003 0.000 1.045 143 Q HN 0.576 nan 8.270 nan 0.000 0.323 144 M N 3.003 122.479 119.600 -0.208 0.000 1.987 144 M HA 0.320 4.800 4.480 0.001 0.000 0.298 144 M C -2.106 173.960 176.300 -0.390 0.000 0.892 144 M CA -1.786 53.212 55.300 -0.504 0.000 0.885 144 M CB 1.633 33.775 32.600 -0.763 0.000 1.469 144 M HN -0.046 nan 8.290 nan 0.000 0.389 145 P HA -0.199 nan 4.420 nan 0.000 0.217 145 P C 1.315 178.492 177.300 -0.205 0.000 1.151 145 P CA 2.007 65.014 63.100 -0.154 0.000 0.849 145 P CB 0.073 31.738 31.700 -0.058 0.000 0.787 146 G N 0.314 108.933 108.800 -0.303 0.000 2.450 146 G HA2 -0.248 3.713 3.960 0.001 0.000 0.220 146 G HA3 -0.248 3.713 3.960 0.001 0.000 0.220 146 G C 1.481 176.157 174.900 -0.373 0.000 1.130 146 G CA 0.376 45.297 45.100 -0.299 0.000 0.760 146 G HN 0.399 nan 8.290 nan 0.000 0.557 147 Q N -0.477 119.011 119.800 -0.519 0.000 2.415 147 Q HA 0.123 4.463 4.340 0.001 0.000 0.206 147 Q C 1.940 177.853 176.000 -0.145 0.000 0.946 147 Q CA 0.260 55.810 55.803 -0.422 0.000 0.951 147 Q CB 0.242 28.689 28.738 -0.485 0.000 1.026 147 Q HN 0.570 nan 8.270 nan 0.000 0.510 148 Q N -0.248 119.477 119.800 -0.126 0.000 2.369 148 Q HA 0.054 4.394 4.340 0.001 0.000 0.254 148 Q C -0.323 175.675 176.000 -0.004 0.000 0.858 148 Q CA 0.201 55.972 55.803 -0.052 0.000 0.961 148 Q CB 0.959 29.655 28.738 -0.069 0.000 1.119 148 Q HN 0.117 nan 8.270 nan 0.000 0.538 149 D N -0.410 119.990 120.400 -0.001 0.000 2.502 149 D HA 0.171 4.812 4.640 0.001 0.000 0.249 149 D C 0.764 177.110 176.300 0.076 0.000 1.092 149 D CA -0.369 53.658 54.000 0.045 0.000 0.839 149 D CB 1.026 41.859 40.800 0.055 0.000 1.264 149 D HN -0.198 nan 8.370 nan 0.000 0.511 150 R N 2.652 123.215 120.500 0.105 0.000 2.113 150 R HA -0.187 4.153 4.340 0.001 0.000 0.244 150 R C 1.735 178.126 176.300 0.151 0.000 1.142 150 R CA 1.298 57.474 56.100 0.127 0.000 0.953 150 R CB -0.682 29.692 30.300 0.122 0.000 0.860 150 R HN 0.603 nan 8.270 nan 0.000 0.438 151 F N 0.880 120.846 119.950 0.026 0.000 2.187 151 F HA -0.084 4.443 4.527 0.001 0.000 0.295 151 F C 2.164 177.960 175.800 -0.008 0.000 1.091 151 F CA 0.714 58.723 58.000 0.014 0.000 1.308 151 F CB 0.038 39.043 39.000 0.009 0.000 1.030 151 F HN -0.183 nan 8.300 nan 0.000 0.487 152 I N 0.769 121.288 120.570 -0.085 0.000 2.208 152 I HA -0.217 3.953 4.170 0.001 0.000 0.245 152 I C 2.686 178.669 176.117 -0.224 0.000 1.097 152 I CA 1.708 62.898 61.300 -0.184 0.000 1.363 152 I CB -2.275 35.689 38.000 -0.060 0.000 1.051 152 I HN 0.275 nan 8.210 nan 0.000 0.413 153 G N -0.643 108.099 108.800 -0.097 0.000 2.712 153 G HA2 0.187 4.147 3.960 0.001 0.000 0.212 153 G HA3 0.187 4.147 3.960 0.001 0.000 0.212 153 G C 1.405 176.381 174.900 0.126 0.000 1.142 153 G CA 0.659 45.781 45.100 0.037 0.000 0.789 153 G HN 0.615 nan 8.290 nan 0.000 0.535 154 G N -1.171 107.594 108.800 -0.057 0.000 2.157 154 G HA2 0.193 4.153 3.960 0.001 0.000 0.248 154 G HA3 0.193 4.153 3.960 0.001 0.000 0.248 154 G C 1.244 176.209 174.900 0.109 0.000 0.979 154 G CA 0.841 45.944 45.100 0.005 0.000 0.650 154 G HN 1.856 nan 8.290 nan 0.000 0.529 155 G N -1.252 107.600 108.800 0.086 0.000 2.159 155 G HA2 -0.224 3.737 3.960 0.001 0.000 0.256 155 G HA3 -0.224 3.737 3.960 0.001 0.000 0.256 155 G C 0.476 175.309 174.900 -0.113 0.000 0.977 155 G CA 0.616 45.731 45.100 0.025 0.000 0.652 155 G HN 1.389 nan 8.290 nan 0.000 0.531 156 L N 0.164 121.259 121.223 -0.213 0.000 2.397 156 L HA 0.369 4.709 4.340 0.001 0.000 0.271 156 L C 1.004 177.486 176.870 -0.646 0.000 1.148 156 L CA -0.451 54.038 54.840 -0.585 0.000 0.825 156 L CB 1.017 42.568 42.059 -0.847 0.000 1.117 156 L HN 0.156 nan 8.230 nan 0.000 0.456 157 K N 2.899 122.965 120.400 -0.557 0.000 2.292 157 K HA 0.224 4.545 4.320 0.001 0.000 0.290 157 K C -1.062 175.269 176.600 -0.449 0.000 1.083 157 K CA -0.290 55.780 56.287 -0.362 0.000 0.918 157 K CB 0.274 32.624 32.500 -0.250 0.000 1.089 157 K HN 0.268 nan 8.250 nan 0.000 0.473 158 Y N 4.199 124.497 120.300 -0.003 0.000 2.316 158 Y HA 0.258 4.808 4.550 0.001 0.000 0.324 158 Y C -1.407 174.485 175.900 -0.014 0.000 1.267 158 Y CA -1.883 56.261 58.100 0.073 0.000 1.311 158 Y CB 0.253 38.845 38.460 0.219 0.000 1.267 158 Y HN 0.604 nan 8.280 nan 0.000 0.516 159 P HA -0.011 nan 4.420 nan 0.000 0.274 159 P C -1.193 176.256 177.300 0.249 0.000 1.237 159 P CA -0.344 62.986 63.100 0.384 0.000 0.793 159 P CB 0.661 32.548 31.700 0.311 0.000 0.977 160 Y N 1.577 122.017 120.300 0.233 0.000 2.620 160 Y HA 0.244 4.794 4.550 0.001 0.000 0.330 160 Y C -0.043 175.900 175.900 0.072 0.000 1.186 160 Y CA 0.580 58.725 58.100 0.077 0.000 1.467 160 Y CB 0.325 38.883 38.460 0.162 0.000 1.262 160 Y HN 0.188 nan 8.280 nan 0.000 0.550 161 V N 6.337 126.237 119.914 -0.023 0.000 2.971 161 V HA 0.591 4.712 4.120 0.001 0.000 0.309 161 V C -1.093 175.028 176.094 0.045 0.000 1.130 161 V CA -0.431 61.924 62.300 0.092 0.000 0.964 161 V CB 2.129 33.967 31.823 0.024 0.000 1.029 161 V HN 0.881 nan 8.190 nan 0.000 0.427 162 E N 1.747 122.068 120.200 0.201 0.000 2.460 162 E HA 0.802 5.153 4.350 0.001 0.000 0.277 162 E C -0.663 176.144 176.600 0.344 0.000 1.010 162 E CA -0.125 56.396 56.400 0.201 0.000 0.838 162 E CB 2.313 32.110 29.700 0.161 0.000 1.448 162 E HN 1.084 nan 8.360 nan 0.000 0.462 163 G N -0.036 108.944 108.800 0.300 0.000 2.660 163 G HA2 0.673 4.633 3.960 0.001 0.000 0.290 163 G HA3 0.673 4.633 3.960 0.001 0.000 0.290 163 G C -1.665 173.404 174.900 0.281 0.000 1.432 163 G CA -0.494 44.880 45.100 0.456 0.000 0.807 163 G HN 0.228 nan 8.290 nan 0.000 0.485 164 L N -0.307 121.206 121.223 0.484 0.000 2.424 164 L HA 0.592 4.933 4.340 0.001 0.000 0.258 164 L C 0.272 177.485 176.870 0.572 0.000 0.995 164 L CA -1.030 54.032 54.840 0.369 0.000 0.821 164 L CB 2.764 45.005 42.059 0.303 0.000 1.383 164 L HN 0.549 nan 8.230 nan 0.000 0.410 165 R N 0.124 120.938 120.500 0.523 0.000 2.641 165 R HA 0.121 4.462 4.340 0.001 0.000 0.269 165 R C 0.919 177.299 176.300 0.133 0.000 1.074 165 R CA -0.355 55.887 56.100 0.236 0.000 1.133 165 R CB 0.736 31.225 30.300 0.314 0.000 1.029 165 R HN 0.493 nan 8.270 nan 0.000 0.488 166 L N 2.888 124.095 121.223 -0.027 0.000 2.012 166 L HA -0.223 4.117 4.340 0.001 0.000 0.210 166 L C 1.561 178.474 176.870 0.071 0.000 1.073 166 L CA 2.266 57.127 54.840 0.034 0.000 0.748 166 L CB -0.593 41.456 42.059 -0.016 0.000 0.891 166 L HN 0.859 nan 8.230 nan 0.000 0.431 167 D N -1.152 119.274 120.400 0.043 0.000 2.149 167 D HA -0.252 4.389 4.640 0.001 0.000 0.198 167 D C 1.722 178.098 176.300 0.127 0.000 0.990 167 D CA 1.776 55.805 54.000 0.049 0.000 0.839 167 D CB -0.599 40.198 40.800 -0.006 0.000 0.948 167 D HN 0.585 nan 8.370 nan 0.000 0.460 168 E N 0.571 120.893 120.200 0.203 0.000 2.047 168 E HA -0.071 4.280 4.350 0.001 0.000 0.191 168 E C 2.300 179.107 176.600 0.345 0.000 0.987 168 E CA 1.159 57.772 56.400 0.354 0.000 0.799 168 E CB -0.231 29.726 29.700 0.429 0.000 0.752 168 E HN 0.412 nan 8.360 nan 0.000 0.449 169 A N 1.216 124.191 122.820 0.257 0.000 1.972 169 A HA -0.150 4.171 4.320 0.001 0.000 0.219 169 A C 2.091 179.803 177.584 0.213 0.000 1.169 169 A CA 1.194 53.374 52.037 0.238 0.000 0.635 169 A CB -0.228 18.914 19.000 0.237 0.000 0.810 169 A HN 0.121 nan 8.150 nan 0.000 0.446 170 M N -0.396 119.318 119.600 0.189 0.000 2.562 170 M HA 0.029 4.510 4.480 0.001 0.000 0.257 170 M C 0.795 177.201 176.300 0.177 0.000 1.099 170 M CA 0.323 55.727 55.300 0.172 0.000 1.099 170 M CB -1.146 31.508 32.600 0.091 0.000 1.427 170 M HN 0.485 nan 8.290 nan 0.000 0.489 171 H N 3.441 122.577 119.070 0.110 0.000 3.001 171 H HA -0.005 4.551 4.556 0.001 0.000 0.334 171 H C -1.549 173.856 175.328 0.130 0.000 1.034 171 H CA -0.466 55.610 56.048 0.046 0.000 1.420 171 H CB 1.031 30.766 29.762 -0.045 0.000 1.405 171 H HN 0.012 nan 8.280 nan 0.000 0.593 172 P HA -0.189 nan 4.420 nan 0.000 0.218 172 P C 1.662 179.094 177.300 0.220 0.000 1.146 172 P CA 0.536 63.728 63.100 0.153 0.000 0.813 172 P CB 0.375 32.087 31.700 0.020 0.000 0.778 173 L N -0.116 121.365 121.223 0.429 0.000 2.217 173 L HA 0.043 4.384 4.340 0.001 0.000 0.211 173 L C 1.311 178.175 176.870 -0.010 0.000 1.107 173 L CA 1.301 56.192 54.840 0.084 0.000 0.783 173 L CB -1.568 40.474 42.059 -0.028 0.000 0.919 173 L HN 0.021 nan 8.230 nan 0.000 0.442 174 T N 0.936 115.580 114.554 0.150 0.000 2.761 174 T HA 0.441 4.792 4.350 0.001 0.000 0.296 174 T C -0.442 174.179 174.700 -0.133 0.000 0.934 174 T CA -0.547 61.543 62.100 -0.015 0.000 1.091 174 T CB -0.006 68.896 68.868 0.057 0.000 0.896 174 T HN 0.221 nan 8.240 nan 0.000 0.515 175 L N 3.402 124.480 121.223 -0.242 0.000 2.388 175 L HA 0.663 5.003 4.340 0.001 0.000 0.264 175 L C -0.418 176.159 176.870 -0.489 0.000 0.998 175 L CA -1.297 53.328 54.840 -0.358 0.000 0.817 175 L CB 2.119 43.979 42.059 -0.331 0.000 1.338 175 L HN 0.446 nan 8.230 nan 0.000 0.414 176 M N 3.015 122.199 119.600 -0.693 0.000 2.266 176 M HA 0.194 4.674 4.480 0.001 0.000 0.340 176 M C -0.316 175.573 176.300 -0.684 0.000 1.486 176 M CA 0.374 55.220 55.300 -0.756 0.000 1.209 176 M CB 0.222 32.096 32.600 -1.210 0.000 1.714 176 M HN 0.698 nan 8.290 nan 0.000 0.459 177 T N 3.661 117.925 114.554 -0.483 0.000 2.806 177 T HA 0.416 4.767 4.350 0.001 0.000 0.290 177 T C 1.289 175.854 174.700 -0.226 0.000 0.966 177 T CA -0.610 61.274 62.100 -0.361 0.000 1.060 177 T CB 1.182 69.765 68.868 -0.475 0.000 0.927 177 T HN 0.606 nan 8.240 nan 0.000 0.485 178 V N 0.116 119.958 119.914 -0.120 0.000 3.502 178 V HA 0.655 4.776 4.120 0.001 0.000 0.288 178 V C 0.633 176.716 176.094 -0.019 0.000 1.461 178 V CA 0.089 62.352 62.300 -0.062 0.000 1.029 178 V CB 0.078 31.901 31.823 -0.001 0.000 0.843 178 V HN 0.903 nan 8.190 nan 0.000 0.438 179 G N -0.663 108.137 108.800 0.000 0.000 2.718 179 G HA2 0.608 4.568 3.960 0.001 0.000 0.295 179 G HA3 0.608 4.568 3.960 0.001 0.000 0.295 179 G C -2.071 172.857 174.900 0.046 0.000 1.421 179 G CA -0.222 44.889 45.100 0.018 0.000 0.902 179 G HN 0.625 nan 8.290 nan 0.000 0.501 180 V N 1.000 120.936 119.914 0.036 0.000 2.925 180 V HA 0.642 4.763 4.120 0.001 0.000 0.311 180 V C -0.514 175.571 176.094 -0.014 0.000 1.104 180 V CA -0.631 61.634 62.300 -0.057 0.000 0.954 180 V CB 1.432 33.215 31.823 -0.066 0.000 1.022 180 V HN 1.137 nan 8.190 nan 0.000 0.427 181 Y N 5.153 125.358 120.300 -0.159 0.000 3.001 181 Y HA -0.151 4.399 4.550 0.000 0.000 0.199 181 Y C 1.505 177.393 175.900 -0.019 0.000 1.320 181 Y CA 1.836 59.881 58.100 -0.091 0.000 0.974 181 Y CB -1.034 37.377 38.460 -0.081 0.000 1.291 181 Y HN 1.628 nan 8.280 nan 0.000 0.465 182 G N -0.641 108.211 108.800 0.087 0.000 2.322 182 G HA2 -0.372 3.589 3.960 0.001 0.000 0.264 182 G HA3 -0.372 3.589 3.960 0.001 0.000 0.264 182 G C 0.539 175.573 174.900 0.223 0.000 0.992 182 G CA 1.074 46.321 45.100 0.245 0.000 0.624 182 G HN 0.660 nan 8.290 nan 0.000 0.543 183 K N -0.221 120.256 120.400 0.129 0.000 2.349 183 K HA 0.849 5.170 4.320 0.001 0.000 0.243 183 K C 0.407 177.054 176.600 0.079 0.000 1.058 183 K CA -0.506 55.850 56.287 0.116 0.000 0.871 183 K CB 1.229 33.790 32.500 0.102 0.000 1.337 183 K HN 0.911 nan 8.250 nan 0.000 0.469 184 A N 1.019 123.886 122.820 0.078 0.000 2.536 184 A HA 0.112 4.433 4.320 0.001 0.000 0.234 184 A C 0.192 177.807 177.584 0.052 0.000 1.076 184 A CA -0.149 51.923 52.037 0.059 0.000 0.769 184 A CB -0.309 18.733 19.000 0.070 0.000 1.020 184 A HN 0.568 nan 8.150 nan 0.000 0.508 185 L N 2.949 124.194 121.223 0.037 0.000 2.410 185 L HA 0.244 4.584 4.340 0.001 0.000 0.273 185 L C -1.641 175.255 176.870 0.042 0.000 1.152 185 L CA -1.499 53.371 54.840 0.050 0.000 0.855 185 L CB 0.659 42.736 42.059 0.029 0.000 1.129 185 L HN 0.559 nan 8.230 nan 0.000 0.463 186 P HA 0.137 nan 4.420 nan 0.000 0.274 186 P C -2.186 175.137 177.300 0.038 0.000 1.231 186 P CA -1.610 61.510 63.100 0.034 0.000 0.790 186 P CB 0.353 32.073 31.700 0.034 0.000 0.951 187 P HA -0.209 nan 4.420 nan 0.000 0.216 187 P C 1.115 178.479 177.300 0.107 0.000 1.150 187 P CA 1.801 64.907 63.100 0.010 0.000 0.843 187 P CB -0.007 31.628 31.700 -0.108 0.000 0.787 188 Q N 0.339 120.165 119.800 0.044 0.000 2.234 188 Q HA -0.146 4.194 4.340 0.001 0.000 0.206 188 Q C 1.196 177.398 176.000 0.337 0.000 0.980 188 Q CA 1.449 57.363 55.803 0.185 0.000 0.869 188 Q CB -1.317 27.471 28.738 0.083 0.000 0.912 188 Q HN 0.426 nan 8.270 nan 0.000 0.436 189 N N -0.339 118.487 118.700 0.211 0.000 2.295 189 N HA 0.281 5.022 4.740 0.001 0.000 0.221 189 N C -0.156 175.386 175.510 0.054 0.000 1.129 189 N CA 0.497 53.642 53.050 0.158 0.000 0.836 189 N CB 0.976 39.588 38.487 0.208 0.000 1.040 189 N HN 0.340 nan 8.380 nan 0.000 0.494 190 G N -0.151 108.746 108.800 0.161 0.000 2.212 190 G HA2 -0.211 3.749 3.960 0.001 0.000 0.255 190 G HA3 -0.211 3.749 3.960 0.001 0.000 0.255 190 G C 0.234 175.136 174.900 0.004 0.000 1.062 190 G CA 0.029 45.176 45.100 0.079 0.000 0.815 190 G HN 0.562 nan 8.290 nan 0.000 0.497 191 A N 0.391 123.221 122.820 0.016 0.000 2.406 191 A HA 0.705 5.025 4.320 0.001 0.000 0.243 191 A C 0.065 177.442 177.584 -0.345 0.000 1.082 191 A CA -0.285 51.678 52.037 -0.124 0.000 0.786 191 A CB 0.626 19.589 19.000 -0.062 0.000 1.029 191 A HN 0.240 nan 8.150 nan 0.000 0.495 192 P HA 0.090 nan 4.420 nan 0.000 0.239 192 P C -0.210 176.882 177.300 -0.346 0.000 1.188 192 P CA 0.660 63.490 63.100 -0.450 0.000 0.794 192 P CB 0.058 31.423 31.700 -0.557 0.000 0.937 193 V N 0.117 119.816 119.914 -0.360 0.000 2.735 193 V HA 0.661 4.782 4.120 0.001 0.000 0.310 193 V C -0.128 175.861 176.094 -0.175 0.000 1.061 193 V CA -0.870 61.314 62.300 -0.194 0.000 0.913 193 V CB 2.773 34.558 31.823 -0.063 0.000 1.005 193 V HN -0.012 nan 8.190 nan 0.000 0.428 194 R N 2.765 123.132 120.500 -0.222 0.000 2.604 194 R HA 0.543 4.883 4.340 0.001 0.000 0.270 194 R C -2.309 173.763 176.300 -0.381 0.000 1.052 194 R CA -0.712 55.218 56.100 -0.284 0.000 0.902 194 R CB 2.382 32.495 30.300 -0.311 0.000 1.233 194 R HN 0.709 nan 8.270 nan 0.000 0.455 195 L N 4.152 125.125 121.223 -0.416 0.000 2.350 195 L HA 0.514 4.854 4.340 0.001 0.000 0.275 195 L C -0.781 175.739 176.870 -0.584 0.000 1.099 195 L CA -0.167 54.368 54.840 -0.508 0.000 0.808 195 L CB 0.803 42.477 42.059 -0.641 0.000 1.149 195 L HN 0.488 nan 8.230 nan 0.000 0.442 196 I N 5.938 126.152 120.570 -0.594 0.000 2.478 196 I HA 0.319 4.489 4.170 0.001 0.000 0.287 196 I C -1.014 174.769 176.117 -0.555 0.000 1.042 196 I CA -0.419 60.503 61.300 -0.629 0.000 1.067 196 I CB 1.982 39.514 38.000 -0.780 0.000 1.233 196 I HN 0.276 nan 8.210 nan 0.000 0.431 197 V N 8.561 128.102 119.914 -0.621 0.000 2.380 197 V HA 0.243 4.364 4.120 0.001 0.000 0.272 197 V C -1.392 174.236 176.094 -0.775 0.000 1.011 197 V CA -0.969 60.857 62.300 -0.790 0.000 0.826 197 V CB 1.321 32.559 31.823 -0.976 0.000 1.040 197 V HN 0.540 nan 8.190 nan 0.000 0.441 198 P HA -0.170 nan 4.420 nan 0.000 0.217 198 P C 1.262 178.377 177.300 -0.309 0.000 1.148 198 P CA 1.702 64.441 63.100 -0.602 0.000 0.828 198 P CB 0.140 31.078 31.700 -1.270 0.000 0.783 199 W N 0.415 121.449 121.300 -0.444 0.000 3.256 199 W HA 0.345 5.005 4.660 0.000 0.000 0.269 199 W C 0.241 176.651 176.519 -0.181 0.000 1.310 199 W CA -0.485 56.773 57.345 -0.145 0.000 1.673 199 W CB -0.330 29.077 29.460 -0.088 0.000 1.115 199 W HN -0.220 nan 8.180 nan 0.000 0.686 200 K N -0.008 120.010 120.400 -0.637 0.000 2.306 200 K HA 0.317 4.637 4.320 0.001 0.000 0.236 200 K C -0.970 175.218 176.600 -0.686 0.000 1.013 200 K CA -1.267 54.586 56.287 -0.723 0.000 0.857 200 K CB 1.466 33.446 32.500 -0.868 0.000 1.214 200 K HN -0.182 nan 8.250 nan 0.000 0.449 201 Y N -0.186 119.774 120.300 -0.566 0.000 2.511 201 Y HA -0.077 4.473 4.550 0.000 0.000 0.347 201 Y C 1.890 177.360 175.900 -0.717 0.000 1.257 201 Y CA 0.423 58.163 58.100 -0.600 0.000 1.469 201 Y CB 0.406 38.497 38.460 -0.615 0.000 1.353 201 Y HN 0.911 nan 8.280 nan 0.000 0.617 202 G N 1.868 110.468 108.800 -0.333 0.000 2.469 202 G HA2 -0.354 3.607 3.960 0.001 0.000 0.220 202 G HA3 -0.354 3.607 3.960 0.001 0.000 0.220 202 G C 1.375 176.104 174.900 -0.285 0.000 1.136 202 G CA 1.231 46.140 45.100 -0.319 0.000 0.759 202 G HN 0.803 nan 8.290 nan 0.000 0.562 203 F N 1.011 120.832 119.950 -0.216 0.000 2.307 203 F HA 0.078 4.605 4.527 0.001 0.000 0.301 203 F C 2.189 177.965 175.800 -0.041 0.000 1.076 203 F CA 1.192 59.124 58.000 -0.114 0.000 1.383 203 F CB -0.362 38.500 39.000 -0.230 0.000 1.055 203 F HN -0.068 nan 8.300 nan 0.000 0.526 204 K N 1.283 121.457 120.400 -0.376 0.000 2.217 204 K HA 0.066 4.387 4.320 0.001 0.000 0.202 204 K C 1.430 177.816 176.600 -0.356 0.000 1.051 204 K CA 0.876 56.961 56.287 -0.336 0.000 0.952 204 K CB -0.962 31.194 32.500 -0.572 0.000 0.736 204 K HN 0.397 nan 8.250 nan 0.000 0.453 205 G N 2.591 111.159 108.800 -0.385 0.000 2.916 205 G HA2 0.112 4.073 3.960 0.001 0.000 0.280 205 G HA3 0.112 4.073 3.960 0.001 0.000 0.280 205 G C 0.065 174.729 174.900 -0.394 0.000 0.758 205 G CA -0.391 44.445 45.100 -0.440 0.000 1.993 205 G HN 0.225 nan 8.290 nan 0.000 0.564 206 I N 0.765 121.117 120.570 -0.364 0.000 2.710 206 I HA 0.134 4.304 4.170 0.001 0.000 0.286 206 I C 0.335 176.243 176.117 -0.348 0.000 1.181 206 I CA 0.016 61.127 61.300 -0.315 0.000 1.430 206 I CB 0.504 38.441 38.000 -0.105 0.000 1.367 206 I HN 0.221 nan 8.210 nan 0.000 0.577 207 K N 4.781 124.926 120.400 -0.426 0.000 2.095 207 K HA 0.335 4.655 4.320 0.001 0.000 0.252 207 K C 0.249 176.798 176.600 -0.084 0.000 0.977 207 K CA -0.504 55.565 56.287 -0.363 0.000 0.900 207 K CB 1.402 33.449 32.500 -0.756 0.000 1.060 207 K HN 0.709 nan 8.250 nan 0.000 0.449 208 S N 0.803 116.503 115.700 0.000 0.000 3.447 208 S HA -0.173 4.298 4.470 0.001 0.000 0.371 208 S C 0.116 174.952 174.600 0.393 0.000 0.951 208 S CA 0.145 58.448 58.200 0.171 0.000 1.269 208 S CB -1.684 61.738 63.200 0.370 0.000 0.919 208 S HN 0.433 nan 8.310 nan 0.000 0.516 209 I N 0.567 121.312 120.570 0.292 0.000 2.587 209 I HA 0.086 4.256 4.170 0.001 0.000 0.284 209 I C 1.301 177.734 176.117 0.526 0.000 1.134 209 I CA 0.249 61.761 61.300 0.353 0.000 1.410 209 I CB 0.817 38.977 38.000 0.266 0.000 1.392 209 I HN 0.273 nan 8.210 nan 0.000 0.545 210 V N 4.769 124.903 119.914 0.368 0.000 3.556 210 V HA 0.177 4.298 4.120 0.001 0.000 0.287 210 V C 0.368 176.529 176.094 0.112 0.000 1.422 210 V CA 0.538 62.946 62.300 0.180 0.000 1.038 210 V CB 0.728 32.532 31.823 -0.031 0.000 0.850 210 V HN 0.799 nan 8.190 nan 0.000 0.437 211 S N 0.228 116.018 115.700 0.150 0.000 2.566 211 S HA 0.637 5.108 4.470 0.001 0.000 0.273 211 S C -1.271 173.373 174.600 0.072 0.000 1.157 211 S CA -0.545 57.709 58.200 0.091 0.000 0.938 211 S CB 1.547 64.784 63.200 0.060 0.000 1.087 211 S HN 0.188 nan 8.310 nan 0.000 0.474 212 I N 4.074 124.649 120.570 0.008 0.000 2.448 212 I HA 0.441 4.611 4.170 0.001 0.000 0.281 212 I C -0.442 175.600 176.117 -0.126 0.000 1.027 212 I CA -0.511 60.709 61.300 -0.133 0.000 1.111 212 I CB 1.726 39.658 38.000 -0.113 0.000 1.236 212 I HN 0.538 nan 8.210 nan 0.000 0.452 213 K N 7.072 127.381 120.400 -0.151 0.000 2.292 213 K HA 0.575 4.895 4.320 0.001 0.000 0.257 213 K C -1.236 175.311 176.600 -0.089 0.000 0.940 213 K CA -0.654 55.582 56.287 -0.085 0.000 0.811 213 K CB 1.664 34.138 32.500 -0.045 0.000 1.120 213 K HN 0.488 nan 8.250 nan 0.000 0.428 214 L N 4.574 125.771 121.223 -0.045 0.000 2.276 214 L HA 0.306 4.646 4.340 0.001 0.000 0.286 214 L C 0.518 177.400 176.870 0.021 0.000 1.061 214 L CA -0.296 54.537 54.840 -0.010 0.000 0.807 214 L CB 1.020 43.080 42.059 0.002 0.000 1.177 214 L HN 0.914 nan 8.230 nan 0.000 0.429 215 T N -0.056 114.535 114.554 0.060 0.000 2.910 215 T HA 0.486 4.836 4.350 0.001 0.000 0.287 215 T C 0.917 175.685 174.700 0.115 0.000 1.050 215 T CA -0.856 61.282 62.100 0.063 0.000 1.011 215 T CB 2.219 71.108 68.868 0.035 0.000 1.195 215 T HN 0.518 nan 8.240 nan 0.000 0.540 216 R N -0.062 120.488 120.500 0.084 0.000 2.140 216 R HA 0.200 4.541 4.340 0.001 0.000 0.213 216 R C 0.428 176.822 176.300 0.157 0.000 1.059 216 R CA 0.506 56.671 56.100 0.108 0.000 1.000 216 R CB 0.203 30.536 30.300 0.055 0.000 0.910 216 R HN 0.671 nan 8.270 nan 0.000 0.455 217 E N 1.030 121.255 120.200 0.043 0.000 2.299 217 E HA 0.196 4.546 4.350 0.001 0.000 0.260 217 E C -0.786 175.490 176.600 -0.540 0.000 0.944 217 E CA -1.096 55.231 56.400 -0.122 0.000 0.815 217 E CB 1.450 31.070 29.700 -0.133 0.000 1.252 217 E HN -0.103 nan 8.360 nan 0.000 0.418 218 R N 2.464 122.338 120.500 -1.044 0.000 2.446 218 R HA 0.085 4.425 4.340 0.001 0.000 0.314 218 R C -1.957 173.944 176.300 -0.665 0.000 1.003 218 R CA -0.606 54.610 56.100 -1.472 0.000 1.018 218 R CB 0.039 29.579 30.300 -1.267 0.000 0.945 218 R HN 0.237 nan 8.270 nan 0.000 0.419 219 P HA 0.229 nan 4.420 nan 0.000 0.276 219 P C -2.633 174.618 177.300 -0.082 0.000 1.261 219 P CA -1.361 61.652 63.100 -0.145 0.000 0.800 219 P CB 0.358 32.056 31.700 -0.004 0.000 1.066 220 P HA 0.199 nan 4.420 nan 0.000 0.278 220 P C -0.649 176.665 177.300 0.024 0.000 1.238 220 P CA 0.070 63.152 63.100 -0.030 0.000 0.794 220 P CB 0.550 32.212 31.700 -0.062 0.000 0.955 221 T N 1.495 116.062 114.554 0.022 0.000 2.824 221 T HA 0.210 4.561 4.350 0.001 0.000 0.282 221 T C 1.433 176.047 174.700 -0.144 0.000 0.993 221 T CA -0.107 61.998 62.100 0.008 0.000 0.967 221 T CB 0.994 69.940 68.868 0.130 0.000 0.960 221 T HN 0.286 nan 8.240 nan 0.000 0.441 222 T N 2.072 116.425 114.554 -0.334 0.000 2.665 222 T HA -0.131 4.219 4.350 0.001 0.000 0.268 222 T C 1.402 175.749 174.700 -0.589 0.000 1.035 222 T CA 1.621 63.365 62.100 -0.595 0.000 1.151 222 T CB -0.175 68.010 68.868 -1.139 0.000 0.862 222 T HN 0.684 nan 8.240 nan 0.000 0.438 223 W N 1.343 122.384 121.300 -0.431 0.000 2.584 223 W HA 0.099 4.760 4.660 0.001 0.000 0.264 223 W C 2.363 178.754 176.519 -0.213 0.000 1.264 223 W CA 0.209 57.305 57.345 -0.414 0.000 1.306 223 W CB -0.239 28.716 29.460 -0.842 0.000 1.110 223 W HN 0.291 nan 8.180 nan 0.000 0.606 224 N N 0.250 118.960 118.700 0.017 0.000 2.135 224 N HA -0.161 4.580 4.740 0.001 0.000 0.186 224 N C 1.572 177.076 175.510 -0.010 0.000 1.027 224 N CA 1.500 54.580 53.050 0.050 0.000 0.849 224 N CB -0.479 38.048 38.487 0.067 0.000 1.002 224 N HN -0.114 nan 8.380 nan 0.000 0.425 225 L N 0.704 121.878 121.223 -0.082 0.000 2.042 225 L HA -0.001 4.340 4.340 0.001 0.000 0.210 225 L C 2.339 179.141 176.870 -0.112 0.000 1.076 225 L CA 1.829 56.603 54.840 -0.110 0.000 0.749 225 L CB -1.262 40.700 42.059 -0.162 0.000 0.893 225 L HN 0.330 nan 8.230 nan 0.000 0.432 226 A N -1.427 121.298 122.820 -0.158 0.000 2.066 226 A HA 0.402 4.722 4.320 0.001 0.000 0.218 226 A C 1.362 178.962 177.584 0.027 0.000 1.157 226 A CA 1.085 53.038 52.037 -0.139 0.000 0.670 226 A CB -0.373 18.400 19.000 -0.379 0.000 0.804 226 A HN 0.339 nan 8.150 nan 0.000 0.453 227 A N -1.189 121.687 122.820 0.092 0.000 3.464 227 A HA 0.560 4.880 4.320 0.001 0.000 0.243 227 A C -1.779 175.786 177.584 -0.032 0.000 1.100 227 A CA -0.450 51.628 52.037 0.068 0.000 0.957 227 A CB 0.056 19.170 19.000 0.190 0.000 1.340 227 A HN 0.073 nan 8.150 nan 0.000 0.645 228 P HA -0.242 nan 4.420 nan 0.000 0.218 228 P C 1.000 178.238 177.300 -0.104 0.000 1.150 228 P CA 1.989 65.058 63.100 -0.052 0.000 0.841 228 P CB 0.123 31.796 31.700 -0.046 0.000 0.784 229 D N -0.846 119.465 120.400 -0.149 0.000 2.317 229 D HA -0.117 4.524 4.640 0.001 0.000 0.211 229 D C 1.393 177.485 176.300 -0.348 0.000 0.966 229 D CA 0.969 54.849 54.000 -0.200 0.000 0.876 229 D CB -0.465 40.230 40.800 -0.175 0.000 0.927 229 D HN 0.303 nan 8.370 nan 0.000 0.519 230 E N -1.130 118.764 120.200 -0.511 0.000 2.290 230 E HA 0.069 4.419 4.350 0.001 0.000 0.199 230 E C -0.279 175.726 176.600 -0.991 0.000 0.912 230 E CA 0.101 55.926 56.400 -0.958 0.000 0.924 230 E CB 0.442 29.311 29.700 -1.386 0.000 0.901 230 E HN 0.201 nan 8.360 nan 0.000 0.487 231 Y N 0.373 120.566 120.300 -0.179 0.000 2.364 231 Y HA 0.586 5.137 4.550 0.001 0.000 0.340 231 Y C 0.626 176.516 175.900 -0.016 0.000 0.975 231 Y CA -1.011 56.997 58.100 -0.153 0.000 1.089 231 Y CB 1.806 39.982 38.460 -0.473 0.000 1.192 231 Y HN -0.119 nan 8.280 nan 0.000 0.454 232 G N 1.040 109.999 108.800 0.265 0.000 2.705 232 G HA2 0.271 4.231 3.960 0.001 0.000 0.299 232 G HA3 0.271 4.231 3.960 0.001 0.000 0.299 232 G C -0.123 174.950 174.900 0.289 0.000 1.315 232 G CA -0.567 44.675 45.100 0.236 0.000 1.045 232 G HN 0.656 nan 8.290 nan 0.000 0.517 233 F N -0.981 118.997 119.950 0.046 0.000 2.187 233 F HA 0.082 4.610 4.527 0.001 0.000 0.295 233 F C 2.223 177.946 175.800 -0.128 0.000 1.091 233 F CA 1.242 59.194 58.000 -0.080 0.000 1.308 233 F CB 0.093 38.933 39.000 -0.266 0.000 1.030 233 F HN 0.374 nan 8.300 nan 0.000 0.487 234 Y N 0.960 121.347 120.300 0.145 0.000 2.220 234 Y HA 0.168 4.718 4.550 0.001 0.000 0.291 234 Y C 2.035 177.873 175.900 -0.104 0.000 1.129 234 Y CA 0.708 58.801 58.100 -0.011 0.000 1.161 234 Y CB -1.222 37.278 38.460 0.066 0.000 0.997 234 Y HN 0.122 nan 8.280 nan 0.000 0.522 235 A N 0.795 123.720 122.820 0.176 0.000 2.715 235 A HA -0.267 4.053 4.320 0.001 0.000 0.301 235 A C -0.079 177.447 177.584 -0.097 0.000 1.515 235 A CA 0.555 52.693 52.037 0.167 0.000 0.816 235 A CB -2.380 16.624 19.000 0.007 0.000 1.004 235 A HN 0.450 nan 8.150 nan 0.000 0.483 236 N N -0.195 118.459 118.700 -0.078 0.000 2.468 236 N HA 0.295 5.036 4.740 0.001 0.000 0.265 236 N C 0.269 175.528 175.510 -0.419 0.000 1.199 236 N CA 0.067 53.015 53.050 -0.170 0.000 0.928 236 N CB 0.919 39.378 38.487 -0.046 0.000 1.059 236 N HN 0.260 nan 8.380 nan 0.000 0.467 237 V N 3.442 122.958 119.914 -0.663 0.000 2.509 237 V HA -0.052 4.068 4.120 0.001 0.000 0.297 237 V C 0.661 176.522 176.094 -0.387 0.000 1.014 237 V CA 0.438 62.240 62.300 -0.830 0.000 1.127 237 V CB -0.500 30.997 31.823 -0.542 0.000 0.925 237 V HN 0.643 nan 8.190 nan 0.000 0.480 238 N N 7.354 125.937 118.700 -0.196 0.000 2.542 238 N HA 0.304 5.044 4.740 0.001 0.000 0.288 238 N C -1.938 173.490 175.510 -0.136 0.000 1.115 238 N CA -1.396 51.527 53.050 -0.211 0.000 0.924 238 N CB 2.984 41.358 38.487 -0.190 0.000 1.526 238 N HN 0.223 nan 8.380 nan 0.000 0.515 239 P HA -0.043 nan 4.420 nan 0.000 0.226 239 P C 0.465 177.537 177.300 -0.379 0.000 1.153 239 P CA 0.933 63.816 63.100 -0.361 0.000 0.777 239 P CB 0.209 31.596 31.700 -0.522 0.000 0.794 240 Y N 0.117 120.416 120.300 -0.001 0.000 2.490 240 Y HA 0.096 4.647 4.550 0.001 0.000 0.285 240 Y C 1.610 177.515 175.900 0.008 0.000 1.117 240 Y CA -0.212 57.887 58.100 -0.001 0.000 1.262 240 Y CB -0.608 37.840 38.460 -0.021 0.000 1.043 240 Y HN -0.212 nan 8.280 nan 0.000 0.553 241 V N 0.578 120.555 119.914 0.105 0.000 2.347 241 V HA 0.408 4.529 4.120 0.001 0.000 0.280 241 V C -0.734 175.395 176.094 0.058 0.000 1.021 241 V CA -1.003 61.343 62.300 0.077 0.000 0.847 241 V CB 0.388 32.251 31.823 0.066 0.000 0.990 241 V HN 0.075 nan 8.190 nan 0.000 0.444 242 D N 4.269 124.688 120.400 0.031 0.000 2.377 242 D HA 0.267 4.907 4.640 0.001 0.000 0.245 242 D C -0.089 176.168 176.300 -0.071 0.000 1.196 242 D CA -0.043 53.963 54.000 0.010 0.000 0.962 242 D CB 0.312 41.118 40.800 0.009 0.000 1.127 242 D HN 0.808 nan 8.370 nan 0.000 0.471 243 H N 0.149 119.044 119.070 -0.291 0.000 2.463 243 H HA 0.191 4.747 4.556 0.001 0.000 0.332 243 H C -1.919 173.101 175.328 -0.513 0.000 1.127 243 H CA -2.235 53.482 56.048 -0.552 0.000 1.238 243 H CB 1.710 30.821 29.762 -1.084 0.000 1.478 243 H HN 0.103 nan 8.280 nan 0.000 0.499 244 P HA -0.161 nan 4.420 nan 0.000 0.218 244 P C 0.767 177.934 177.300 -0.221 0.000 1.152 244 P CA 1.792 64.622 63.100 -0.450 0.000 0.857 244 P CB 0.225 31.594 31.700 -0.552 0.000 0.787 245 R N -3.195 117.233 120.500 -0.120 0.000 2.362 245 R HA 0.170 4.510 4.340 0.001 0.000 0.227 245 R C -0.238 176.193 176.300 0.219 0.000 0.905 245 R CA 0.074 56.196 56.100 0.038 0.000 1.067 245 R CB 0.165 30.527 30.300 0.103 0.000 1.078 245 R HN 0.357 nan 8.270 nan 0.000 0.516 246 W N -2.461 118.929 121.300 0.150 0.000 3.298 246 W HA 0.358 5.019 4.660 0.001 0.000 0.302 246 W C -1.018 175.531 176.519 0.051 0.000 1.255 246 W CA -1.230 56.146 57.345 0.051 0.000 1.196 246 W CB 0.144 29.593 29.460 -0.019 0.000 1.364 246 W HN -0.310 nan 8.180 nan 0.000 0.566 247 S N 0.990 116.892 115.700 0.336 0.000 2.572 247 S HA 0.118 4.588 4.470 0.001 0.000 0.279 247 S C 0.508 175.289 174.600 0.303 0.000 1.341 247 S CA 0.176 58.512 58.200 0.226 0.000 1.043 247 S CB 0.851 64.142 63.200 0.150 0.000 0.887 247 S HN 0.562 nan 8.310 nan 0.000 0.516 248 Q N 2.482 122.403 119.800 0.200 0.000 2.219 248 Q HA 0.266 4.606 4.340 0.001 0.000 0.209 248 Q C 1.695 177.752 176.000 0.096 0.000 0.854 248 Q CA 0.360 56.281 55.803 0.196 0.000 0.960 248 Q CB 0.310 29.160 28.738 0.188 0.000 1.116 248 Q HN 0.801 nan 8.270 nan 0.000 0.500 249 A N 0.738 123.598 122.820 0.065 0.000 1.969 249 A HA -0.047 4.273 4.320 0.001 0.000 0.218 249 A C 1.407 178.997 177.584 0.011 0.000 1.169 249 A CA 1.647 53.688 52.037 0.006 0.000 0.635 249 A CB 0.074 19.089 19.000 0.024 0.000 0.810 249 A HN 0.252 nan 8.150 nan 0.000 0.445 250 T N -0.706 113.873 114.554 0.043 0.000 2.916 250 T HA 0.540 4.890 4.350 0.001 0.000 0.292 250 T C -1.162 173.569 174.700 0.051 0.000 1.055 250 T CA -0.327 61.796 62.100 0.038 0.000 1.009 250 T CB 1.480 70.370 68.868 0.037 0.000 1.118 250 T HN 0.504 nan 8.240 nan 0.000 0.497 251 E N 2.063 122.298 120.200 0.059 0.000 2.393 251 E HA 0.518 4.868 4.350 0.001 0.000 0.273 251 E C -1.127 175.542 176.600 0.115 0.000 0.918 251 E CA -1.254 55.196 56.400 0.084 0.000 0.773 251 E CB 1.801 31.563 29.700 0.104 0.000 1.275 251 E HN 0.452 nan 8.360 nan 0.000 0.451 252 R N 1.488 122.073 120.500 0.141 0.000 2.235 252 R HA 0.231 4.572 4.340 0.001 0.000 0.338 252 R C -1.009 175.423 176.300 0.221 0.000 1.087 252 R CA -0.450 55.737 56.100 0.145 0.000 0.948 252 R CB 0.179 30.543 30.300 0.106 0.000 1.099 252 R HN 0.391 nan 8.270 nan 0.000 0.483 253 F N 4.988 124.973 119.950 0.060 0.000 2.456 253 F HA 0.224 4.751 4.527 0.000 0.000 0.358 253 F C -0.072 175.739 175.800 0.019 0.000 1.095 253 F CA -0.800 57.239 58.000 0.064 0.000 1.216 253 F CB 0.569 39.593 39.000 0.040 0.000 1.125 253 F HN 0.319 nan 8.300 nan 0.000 0.549 254 I N 7.422 127.542 120.570 -0.749 0.000 2.269 254 I HA 0.223 4.394 4.170 0.001 0.000 0.293 254 I C 0.811 176.307 176.117 -1.034 0.000 1.106 254 I CA 0.041 60.915 61.300 -0.710 0.000 1.248 254 I CB -0.410 37.280 38.000 -0.517 0.000 1.444 254 I HN 0.768 nan 8.210 nan 0.000 0.497 255 G N 5.092 113.477 108.800 -0.691 0.000 3.392 255 G HA2 0.386 4.347 3.960 0.001 0.000 0.188 255 G HA3 0.386 4.347 3.960 0.001 0.000 0.188 255 G C -0.344 174.438 174.900 -0.198 0.000 1.485 255 G CA -0.139 44.738 45.100 -0.372 0.000 0.943 255 G HN 0.529 nan 8.290 nan 0.000 0.627 256 S N -0.538 115.112 115.700 -0.085 0.000 2.437 256 S HA 0.672 5.143 4.470 0.001 0.000 0.305 256 S C 0.282 174.836 174.600 -0.076 0.000 1.109 256 S CA 0.202 58.356 58.200 -0.077 0.000 1.099 256 S CB 0.934 64.113 63.200 -0.035 0.000 1.004 256 S HN 2.302 nan 8.310 nan 0.000 0.475 264 R N 1.220 121.758 120.500 0.063 0.000 2.410 264 R HA 0.443 4.784 4.340 0.001 0.000 0.288 264 R C 0.310 176.642 176.300 0.054 0.000 1.051 264 R CA -0.084 56.052 56.100 0.061 0.000 1.021 264 R CB 1.165 31.489 30.300 0.039 0.000 1.032 264 R HN 0.340 nan 8.270 nan 0.000 0.481 265 Q N 1.770 121.602 119.800 0.053 0.000 2.462 265 Q HA 0.536 4.876 4.340 0.001 0.000 0.285 265 Q C -2.916 173.093 176.000 0.016 0.000 1.035 265 Q CA -2.238 53.577 55.803 0.021 0.000 0.799 265 Q CB 2.757 31.491 28.738 -0.007 0.000 1.452 265 Q HN 0.251 nan 8.270 nan 0.000 0.404 266 P HA 0.067 nan 4.420 nan 0.000 0.274 266 P C -0.643 176.644 177.300 -0.021 0.000 1.231 266 P CA -0.004 63.090 63.100 -0.011 0.000 0.790 266 P CB 0.973 32.663 31.700 -0.018 0.000 0.951 267 T N 2.818 117.355 114.554 -0.029 0.000 2.856 267 T HA 0.376 4.727 4.350 0.001 0.000 0.292 267 T C 0.424 175.073 174.700 -0.085 0.000 0.980 267 T CA -0.256 61.822 62.100 -0.037 0.000 1.091 267 T CB 0.118 68.974 68.868 -0.019 0.000 0.936 267 T HN 0.194 nan 8.240 nan 0.000 0.503 268 L N 2.838 124.017 121.223 -0.074 0.000 2.360 268 L HA 0.486 4.826 4.340 0.001 0.000 0.271 268 L C 0.119 176.930 176.870 -0.098 0.000 1.057 268 L CA -1.200 53.592 54.840 -0.081 0.000 0.803 268 L CB 0.780 42.801 42.059 -0.064 0.000 1.207 268 L HN 0.421 nan 8.230 nan 0.000 0.445 269 L N 3.044 124.214 121.223 -0.089 0.000 2.499 269 L HA 0.107 4.447 4.340 0.001 0.000 0.273 269 L C -0.164 176.729 176.870 0.038 0.000 1.195 269 L CA 0.533 55.303 54.840 -0.117 0.000 0.882 269 L CB -0.579 41.468 42.059 -0.020 0.000 1.133 269 L HN 0.467 nan 8.230 nan 0.000 0.483 270 F N 3.665 123.619 119.950 0.007 0.000 3.093 270 F HA -0.283 4.244 4.527 0.000 0.000 0.287 270 F C 1.318 177.191 175.800 0.122 0.000 0.882 270 F CA 0.969 59.017 58.000 0.080 0.000 1.063 270 F CB -2.355 36.710 39.000 0.110 0.000 1.097 270 F HN 0.891 nan 8.300 nan 0.000 0.604 271 N N -0.046 118.729 118.700 0.125 0.000 2.693 271 N HA -0.177 4.564 4.740 0.001 0.000 0.249 271 N C 1.031 176.535 175.510 -0.011 0.000 1.119 271 N CA 2.108 55.210 53.050 0.087 0.000 0.717 271 N CB -1.070 37.509 38.487 0.154 0.000 1.071 271 N HN 1.557 nan 8.380 nan 0.000 0.555 272 G N -2.438 106.327 108.800 -0.059 0.000 2.141 272 G HA2 -0.329 3.632 3.960 0.001 0.000 0.231 272 G HA3 -0.329 3.632 3.960 0.001 0.000 0.231 272 G C 0.194 174.816 174.900 -0.462 0.000 0.984 272 G CA 0.357 45.292 45.100 -0.274 0.000 0.660 272 G HN 0.512 nan 8.290 nan 0.000 0.525 273 Y N -0.395 119.966 120.300 0.100 0.000 2.706 273 Y HA 0.560 5.111 4.550 0.001 0.000 0.255 273 Y C 2.291 178.155 175.900 -0.059 0.000 1.163 273 Y CA 0.474 58.588 58.100 0.024 0.000 1.174 273 Y CB 0.117 38.565 38.460 -0.021 0.000 1.200 273 Y HN 0.310 nan 8.280 nan 0.000 0.544 274 A N 0.285 123.194 122.820 0.147 0.000 1.927 274 A HA -0.259 4.062 4.320 0.001 0.000 0.220 274 A C 1.798 179.355 177.584 -0.045 0.000 1.185 274 A CA 2.519 54.622 52.037 0.110 0.000 0.639 274 A CB -0.384 18.789 19.000 0.288 0.000 0.820 274 A HN 0.347 nan 8.150 nan 0.000 0.451 275 D N -0.828 119.573 120.400 0.001 0.000 2.178 275 D HA -0.078 4.562 4.640 0.001 0.000 0.202 275 D C 2.014 178.289 176.300 -0.041 0.000 0.974 275 D CA 1.425 55.416 54.000 -0.014 0.000 0.841 275 D CB -0.276 40.532 40.800 0.013 0.000 0.953 275 D HN 0.592 nan 8.370 nan 0.000 0.478 276 Q N -0.650 119.133 119.800 -0.029 0.000 2.398 276 Q HA 0.115 4.456 4.340 0.001 0.000 0.204 276 Q C 1.696 177.594 176.000 -0.169 0.000 0.932 276 Q CA 0.242 56.041 55.803 -0.007 0.000 0.916 276 Q CB 0.747 29.564 28.738 0.131 0.000 1.024 276 Q HN 0.091 nan 8.270 nan 0.000 0.504 277 V N -0.986 118.666 119.914 -0.438 0.000 3.473 277 V HA 0.203 4.323 4.120 0.001 0.000 0.253 277 V C 1.698 177.330 176.094 -0.769 0.000 1.340 277 V CA 0.812 62.624 62.300 -0.814 0.000 1.103 277 V CB 0.240 31.257 31.823 -1.344 0.000 0.881 277 V HN 0.264 nan 8.190 nan 0.000 0.451 278 A N 0.087 122.528 122.820 -0.633 0.000 1.971 278 A HA -0.322 3.998 4.320 0.001 0.000 0.222 278 A C 2.433 179.865 177.584 -0.254 0.000 1.182 278 A CA 2.529 54.335 52.037 -0.384 0.000 0.649 278 A CB -0.850 18.094 19.000 -0.094 0.000 0.818 278 A HN 0.530 nan 8.150 nan 0.000 0.458 279 S N 0.125 115.670 115.700 -0.258 0.000 2.378 279 S HA -0.234 4.236 4.470 0.001 0.000 0.229 279 S C 1.818 176.264 174.600 -0.258 0.000 1.052 279 S CA 1.970 60.048 58.200 -0.204 0.000 1.084 279 S CB -0.754 62.338 63.200 -0.180 0.000 0.950 279 S HN 0.898 nan 8.310 nan 0.000 0.440 280 L N -2.230 118.720 121.223 -0.455 0.000 2.610 280 L HA 0.234 4.574 4.340 0.001 0.000 0.232 280 L C 1.032 177.525 176.870 -0.628 0.000 1.149 280 L CA 0.745 55.248 54.840 -0.560 0.000 0.872 280 L CB -0.572 41.088 42.059 -0.666 0.000 0.992 280 L HN 0.280 nan 8.230 nan 0.000 0.447 281 Y N -0.790 119.457 120.300 -0.089 0.000 2.471 281 Y HA 0.350 4.900 4.550 0.001 0.000 0.249 281 Y C 1.106 177.003 175.900 -0.005 0.000 1.116 281 Y CA -1.168 56.909 58.100 -0.039 0.000 1.240 281 Y CB 0.151 38.632 38.460 0.034 0.000 1.251 281 Y HN 0.041 nan 8.280 nan 0.000 0.527 282 R N 0.968 121.519 120.500 0.086 0.000 2.538 282 R HA 0.234 4.575 4.340 0.001 0.000 0.282 282 R C 1.243 177.573 176.300 0.050 0.000 1.009 282 R CA 1.390 57.532 56.100 0.070 0.000 1.063 282 R CB -0.111 30.205 30.300 0.026 0.000 0.945 282 R HN 0.627 nan 8.270 nan 0.000 0.414 283 G N 3.079 111.911 108.800 0.054 0.000 2.189 283 G HA2 -0.283 3.678 3.960 0.001 0.000 0.267 283 G HA3 -0.283 3.678 3.960 0.001 0.000 0.267 283 G C 0.023 174.948 174.900 0.042 0.000 0.975 283 G CA 0.374 45.497 45.100 0.039 0.000 0.644 283 G HN 0.458 nan 8.290 nan 0.000 0.537 284 L N -0.472 120.784 121.223 0.056 0.000 2.304 284 L HA 0.721 5.061 4.340 0.001 0.000 0.268 284 L C 0.215 177.113 176.870 0.048 0.000 1.010 284 L CA -1.170 53.702 54.840 0.053 0.000 0.813 284 L CB 1.279 43.373 42.059 0.059 0.000 1.315 284 L HN 0.065 nan 8.230 nan 0.000 0.445 285 D N 0.000 120.430 120.400 0.050 0.000 6.856 285 D HA 0.000 4.640 4.640 0.001 0.000 0.175 285 D CA 0.000 54.032 54.000 0.054 0.000 0.868 285 D CB 0.000 40.837 40.800 0.061 0.000 0.688 285 D HN 0.000 nan 8.370 nan 0.000 0.683