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_F 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 XXXXXRQPTL DATA SEQUENCE LFNGYADQVA SLYRGLDL 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 0.000 177.657 177.584 0.122 0.000 1.274 19 A CA 0.000 52.100 52.037 0.105 0.000 0.836 19 A CB 0.000 19.047 19.000 0.079 0.000 0.831 20 L N -1.478 119.852 121.223 0.178 0.000 2.502 20 L HA 0.882 5.222 4.340 0.000 0.000 0.253 20 L C -0.473 176.555 176.870 0.264 0.000 1.070 20 L CA -0.754 54.204 54.840 0.196 0.000 0.871 20 L CB 0.900 43.071 42.059 0.186 0.000 1.487 20 L HN 0.404 nan 8.230 nan 0.000 0.408 21 E N 0.682 121.006 120.200 0.207 0.000 2.174 21 E HA 0.668 5.018 4.350 0.000 0.000 0.282 21 E C -1.602 175.146 176.600 0.247 0.000 0.992 21 E CA -0.299 56.170 56.400 0.115 0.000 0.803 21 E CB 1.536 31.265 29.700 0.049 0.000 1.090 21 E HN 0.542 nan 8.360 nan 0.000 0.396 22 F N -0.623 119.357 119.950 0.051 0.000 2.713 22 F HA 0.517 5.044 4.527 -0.000 0.000 0.311 22 F C -0.321 175.512 175.800 0.055 0.000 1.141 22 F CA -1.161 56.875 58.000 0.059 0.000 0.939 22 F CB 0.685 39.719 39.000 0.058 0.000 1.325 22 F HN 0.313 nan 8.300 nan 0.000 0.453 23 S N 0.133 115.968 115.700 0.225 0.000 2.718 23 S HA 0.710 5.180 4.470 0.000 0.000 0.292 23 S C -0.910 173.839 174.600 0.248 0.000 1.125 23 S CA -0.939 57.341 58.200 0.132 0.000 1.013 23 S CB 1.639 64.912 63.200 0.120 0.000 1.192 23 S HN 0.726 nan 8.310 nan 0.000 0.535 24 K N 1.174 121.676 120.400 0.169 0.000 2.992 24 K HA 0.336 4.656 4.320 0.000 0.000 0.178 24 K C -2.977 173.705 176.600 0.136 0.000 1.122 24 K CA -1.239 55.159 56.287 0.185 0.000 0.926 24 K CB 1.011 33.603 32.500 0.153 0.000 1.121 24 K HN 0.409 nan 8.250 nan 0.000 0.610 25 P HA -0.108 nan 4.420 nan 0.000 0.261 25 P C 0.641 177.935 177.300 -0.010 0.000 1.173 25 P CA 0.252 63.393 63.100 0.069 0.000 0.760 25 P CB 0.907 32.682 31.700 0.126 0.000 0.783 26 A N 4.123 126.901 122.820 -0.069 0.000 1.972 26 A HA -0.145 4.175 4.320 0.000 0.000 0.219 26 A C 2.090 179.578 177.584 -0.159 0.000 1.169 26 A CA 1.868 53.857 52.037 -0.079 0.000 0.635 26 A CB -1.295 17.663 19.000 -0.071 0.000 0.810 26 A HN 0.571 nan 8.150 nan 0.000 0.446 27 A N -1.556 121.034 122.820 -0.383 0.000 2.070 27 A HA -0.090 4.230 4.320 0.000 0.000 0.220 27 A C 1.612 178.889 177.584 -0.512 0.000 1.159 27 A CA 0.991 52.651 52.037 -0.629 0.000 0.656 27 A CB -0.736 17.603 19.000 -1.101 0.000 0.800 27 A HN 0.804 nan 8.150 nan 0.000 0.453 28 W N -1.358 119.995 121.300 0.088 0.000 3.123 28 W HA 0.449 5.109 4.660 -0.000 0.000 0.383 28 W C 0.541 177.089 176.519 0.047 0.000 1.102 28 W CA -0.716 56.679 57.345 0.084 0.000 1.865 28 W CB 0.441 29.912 29.460 0.018 0.000 1.111 28 W HN 0.135 nan 8.180 nan 0.000 0.621 29 Q N 2.386 122.295 119.800 0.181 0.000 2.312 29 Q HA 0.331 4.671 4.340 0.000 0.000 0.263 29 Q C -0.318 175.739 176.000 0.094 0.000 0.995 29 Q CA -0.192 55.681 55.803 0.117 0.000 0.853 29 Q CB 1.056 29.838 28.738 0.073 0.000 1.300 29 Q HN 0.241 nan 8.270 nan 0.000 0.448 30 N N 0.392 119.142 118.700 0.083 0.000 3.344 30 N HA 0.408 5.148 4.740 0.000 0.000 0.296 30 N C -0.959 174.577 175.510 0.043 0.000 1.571 30 N CA -0.742 52.346 53.050 0.064 0.000 0.844 30 N CB 0.527 39.066 38.487 0.087 0.000 1.718 30 N HN 0.342 nan 8.380 nan 0.000 0.589 31 N N -0.647 118.070 118.700 0.029 0.000 2.282 31 N HA 0.254 4.994 4.740 0.000 0.000 0.240 31 N C -0.730 174.784 175.510 0.007 0.000 1.182 31 N CA -0.106 52.954 53.050 0.017 0.000 0.874 31 N CB 0.482 38.974 38.487 0.009 0.000 1.126 31 N HN 0.432 nan 8.380 nan 0.000 0.516 32 L N 2.820 124.050 121.223 0.012 0.000 2.410 32 L HA 0.207 4.547 4.340 0.000 0.000 0.273 32 L C -1.596 175.277 176.870 0.005 0.000 1.152 32 L CA -1.295 53.539 54.840 -0.010 0.000 0.855 32 L CB 0.041 42.105 42.059 0.008 0.000 1.129 32 L HN -0.139 nan 8.230 nan 0.000 0.463 33 P HA 0.023 nan 4.420 nan 0.000 0.262 33 P C -0.549 176.851 177.300 0.166 0.000 1.182 33 P CA 0.135 63.257 63.100 0.037 0.000 0.761 33 P CB 0.609 32.290 31.700 -0.032 0.000 0.795 34 L N 2.495 123.820 121.223 0.170 0.000 2.439 34 L HA 0.275 4.615 4.340 0.000 0.000 0.261 34 L C 1.090 178.097 176.870 0.229 0.000 1.153 34 L CA -0.266 54.686 54.840 0.187 0.000 0.808 34 L CB 0.431 42.571 42.059 0.135 0.000 1.126 34 L HN 0.316 nan 8.230 nan 0.000 0.460 35 T N 2.260 116.901 114.554 0.144 0.000 2.744 35 T HA 0.276 4.626 4.350 0.000 0.000 0.291 35 T C -2.322 172.415 174.700 0.061 0.000 0.957 35 T CA -1.101 60.997 62.100 -0.003 0.000 1.002 35 T CB 1.250 70.048 68.868 -0.116 0.000 0.919 35 T HN 0.308 nan 8.240 nan 0.000 0.468 36 P HA -0.010 nan 4.420 nan 0.000 0.264 36 P C 0.464 177.669 177.300 -0.158 0.000 1.173 36 P CA 0.066 63.118 63.100 -0.081 0.000 0.761 36 P CB 0.424 32.062 31.700 -0.102 0.000 0.794 37 A N 3.619 126.171 122.820 -0.446 0.000 1.972 37 A HA -0.220 4.100 4.320 0.000 0.000 0.219 37 A C 1.575 179.006 177.584 -0.255 0.000 1.169 37 A CA 2.140 53.819 52.037 -0.597 0.000 0.635 37 A CB -1.250 17.110 19.000 -1.067 0.000 0.810 37 A HN 0.691 nan 8.150 nan 0.000 0.446 38 D N -0.473 119.805 120.400 -0.203 0.000 2.224 38 D HA -0.115 4.525 4.640 0.000 0.000 0.205 38 D C 1.740 177.987 176.300 -0.089 0.000 0.965 38 D CA 1.253 55.178 54.000 -0.126 0.000 0.852 38 D CB -0.084 40.648 40.800 -0.112 0.000 0.947 38 D HN 0.458 nan 8.370 nan 0.000 0.494 39 K N 0.379 120.718 120.400 -0.101 0.000 2.166 39 K HA 0.063 4.383 4.320 0.000 0.000 0.201 39 K C 2.087 178.667 176.600 -0.035 0.000 1.052 39 K CA 0.353 56.584 56.287 -0.093 0.000 0.969 39 K CB 0.137 32.530 32.500 -0.178 0.000 0.761 39 K HN 0.041 nan 8.250 nan 0.000 0.459 40 V N 1.352 121.252 119.914 -0.023 0.000 2.392 40 V HA -0.191 3.929 4.120 0.000 0.000 0.249 40 V C 1.476 177.611 176.094 0.069 0.000 1.059 40 V CA 1.788 64.110 62.300 0.037 0.000 1.051 40 V CB -0.185 31.662 31.823 0.040 0.000 0.658 40 V HN 0.192 nan 8.190 nan 0.000 0.455 41 S N -0.602 115.116 115.700 0.029 0.000 2.575 41 S HA 0.350 4.820 4.470 0.000 0.000 0.237 41 S C 1.311 175.921 174.600 0.017 0.000 0.975 41 S CA 0.521 58.742 58.200 0.035 0.000 0.960 41 S CB 0.895 64.103 63.200 0.014 0.000 0.822 41 S HN 0.648 nan 8.310 nan 0.000 0.472 42 G N -0.130 108.684 108.800 0.022 0.000 3.443 42 G HA2 0.217 4.177 3.960 0.000 0.000 0.252 42 G HA3 0.217 4.177 3.960 0.000 0.000 0.252 42 G C -0.323 174.612 174.900 0.059 0.000 1.015 42 G CA -0.105 45.004 45.100 0.016 0.000 0.891 42 G HN 0.449 nan 8.290 nan 0.000 0.510 43 Y N 1.944 122.176 120.300 -0.113 0.000 2.681 43 Y HA 0.508 5.058 4.550 -0.000 0.000 0.347 43 Y C -0.758 175.056 175.900 -0.144 0.000 1.029 43 Y CA -1.036 56.946 58.100 -0.198 0.000 1.279 43 Y CB 0.380 38.638 38.460 -0.337 0.000 1.096 43 Y HN 0.105 nan 8.280 nan 0.000 0.580 44 N N 2.075 120.719 118.700 -0.094 0.000 2.453 44 N HA 0.459 5.199 4.740 0.000 0.000 0.290 44 N C -1.703 173.871 175.510 0.107 0.000 1.250 44 N CA -1.111 51.977 53.050 0.064 0.000 0.815 44 N CB 0.940 39.515 38.487 0.147 0.000 1.381 44 N HN 0.282 nan 8.380 nan 0.000 0.510 45 N N 0.893 119.743 118.700 0.250 0.000 2.569 45 N HA 0.343 5.083 4.740 0.000 0.000 0.254 45 N C -1.767 173.983 175.510 0.400 0.000 1.004 45 N CA -0.236 53.017 53.050 0.338 0.000 0.904 45 N CB 0.533 39.181 38.487 0.269 0.000 1.165 45 N HN 0.552 nan 8.380 nan 0.000 0.513 46 F N 2.887 123.049 119.950 0.353 0.000 2.946 46 F HA 0.115 4.642 4.527 0.000 0.000 0.375 46 F C -0.059 176.021 175.800 0.466 0.000 1.320 46 F CA -0.639 57.568 58.000 0.347 0.000 1.181 46 F CB 0.367 39.563 39.000 0.327 0.000 2.051 46 F HN 0.323 nan 8.300 nan 0.000 0.622 47 Y N 0.977 121.571 120.300 0.489 0.000 2.271 47 Y HA -0.279 4.271 4.550 0.000 0.000 0.284 47 Y C 1.915 177.900 175.900 0.142 0.000 1.189 47 Y CA 1.635 59.933 58.100 0.330 0.000 1.229 47 Y CB -0.607 38.112 38.460 0.432 0.000 0.973 47 Y HN 0.497 nan 8.280 nan 0.000 0.537 48 E N -1.280 119.043 120.200 0.205 0.000 2.267 48 E HA -0.151 4.199 4.350 0.000 0.000 0.197 48 E C 1.093 177.236 176.600 -0.762 0.000 0.998 48 E CA 1.146 57.264 56.400 -0.469 0.000 0.830 48 E CB -0.415 28.900 29.700 -0.642 0.000 0.751 48 E HN 0.487 nan 8.360 nan 0.000 0.491 49 F N -0.787 119.000 119.950 -0.273 0.000 2.654 49 F HA 0.407 4.934 4.527 -0.000 0.000 0.303 49 F C 0.671 176.380 175.800 -0.152 0.000 1.099 49 F CA 0.129 57.976 58.000 -0.254 0.000 1.270 49 F CB 1.203 40.008 39.000 -0.324 0.000 1.024 49 F HN -0.037 nan 8.300 nan 0.000 0.548 50 G N 0.125 108.916 108.800 -0.015 0.000 2.697 50 G HA2 -0.112 3.848 3.960 0.000 0.000 0.684 50 G HA3 -0.112 3.848 3.960 0.000 0.000 0.684 50 G C 0.200 175.010 174.900 -0.151 0.000 1.274 50 G CA -0.933 44.112 45.100 -0.091 0.000 0.806 50 G HN 0.080 nan 8.290 nan 0.000 0.644 51 L N 0.327 121.334 121.223 -0.359 0.000 2.046 51 L HA 0.009 4.349 4.340 0.000 0.000 0.208 51 L C 1.370 178.104 176.870 -0.226 0.000 1.077 51 L CA 1.128 55.648 54.840 -0.534 0.000 0.747 51 L CB -0.417 41.284 42.059 -0.596 0.000 0.896 51 L HN 0.558 nan 8.230 nan 0.000 0.432 52 D N 0.412 120.726 120.400 -0.143 0.000 2.382 52 D HA -0.019 4.621 4.640 0.000 0.000 0.240 52 D C 1.127 177.363 176.300 -0.106 0.000 1.146 52 D CA -0.052 53.888 54.000 -0.101 0.000 0.897 52 D CB 0.798 41.554 40.800 -0.073 0.000 1.197 52 D HN -0.076 nan 8.370 nan 0.000 0.432 53 K N 1.186 121.463 120.400 -0.206 0.000 2.152 53 K HA -0.141 4.179 4.320 0.000 0.000 0.206 53 K C 1.528 178.010 176.600 -0.196 0.000 1.048 53 K CA 0.935 57.008 56.287 -0.357 0.000 0.933 53 K CB -0.254 31.767 32.500 -0.799 0.000 0.721 53 K HN 0.466 nan 8.250 nan 0.000 0.447 54 A N 1.096 123.844 122.820 -0.121 0.000 2.178 54 A HA -0.056 4.264 4.320 0.000 0.000 0.211 54 A C 1.502 179.059 177.584 -0.045 0.000 1.157 54 A CA 0.683 52.681 52.037 -0.065 0.000 0.780 54 A CB -0.011 18.961 19.000 -0.047 0.000 0.828 54 A HN 0.108 nan 8.150 nan 0.000 0.476 55 D N 0.631 121.009 120.400 -0.036 0.000 2.123 55 D HA -0.105 4.535 4.640 0.000 0.000 0.196 55 D C -0.572 175.720 176.300 -0.013 0.000 0.992 55 D CA 1.496 55.487 54.000 -0.016 0.000 0.833 55 D CB -1.328 39.469 40.800 -0.005 0.000 0.954 55 D HN 0.321 nan 8.370 nan 0.000 0.455 56 P HA -0.033 nan 4.420 nan 0.000 0.216 56 P C 1.193 178.388 177.300 -0.175 0.000 1.153 56 P CA 1.635 64.697 63.100 -0.065 0.000 0.844 56 P CB -0.025 31.749 31.700 0.123 0.000 0.787 57 A N -0.184 122.584 122.820 -0.087 0.000 2.015 57 A HA -0.019 4.301 4.320 0.000 0.000 0.219 57 A C 2.223 179.741 177.584 -0.109 0.000 1.163 57 A CA 1.864 53.846 52.037 -0.092 0.000 0.646 57 A CB -1.424 17.547 19.000 -0.049 0.000 0.806 57 A HN 0.206 nan 8.150 nan 0.000 0.448 58 A N -0.513 122.250 122.820 -0.096 0.000 2.030 58 A HA 0.015 4.335 4.320 0.000 0.000 0.215 58 A C 1.674 179.199 177.584 -0.099 0.000 1.164 58 A CA 1.160 53.149 52.037 -0.080 0.000 0.697 58 A CB -0.131 18.839 19.000 -0.051 0.000 0.827 58 A HN 0.515 nan 8.150 nan 0.000 0.457 59 N N -0.509 118.107 118.700 -0.140 0.000 2.227 59 N HA 0.147 4.887 4.740 0.000 0.000 0.196 59 N C 1.480 176.794 175.510 -0.327 0.000 1.142 59 N CA 0.846 53.824 53.050 -0.120 0.000 0.887 59 N CB 0.111 38.622 38.487 0.040 0.000 1.022 59 N HN 0.365 nan 8.380 nan 0.000 0.500 60 A N 0.911 123.287 122.820 -0.740 0.000 2.121 60 A HA 0.075 4.395 4.320 0.000 0.000 0.218 60 A C 2.192 179.496 177.584 -0.467 0.000 1.154 60 A CA 1.419 52.727 52.037 -1.215 0.000 0.679 60 A CB -0.887 17.444 19.000 -1.115 0.000 0.795 60 A HN 0.283 nan 8.150 nan 0.000 0.458 61 G N 0.236 108.883 108.800 -0.256 0.000 2.470 61 G HA2 -0.161 3.799 3.960 0.000 0.000 0.220 61 G HA3 -0.161 3.799 3.960 0.000 0.000 0.220 61 G C 1.663 176.526 174.900 -0.061 0.000 1.121 61 G CA 1.327 46.352 45.100 -0.125 0.000 0.766 61 G HN 0.846 nan 8.290 nan 0.000 0.553 62 S N -0.750 114.929 115.700 -0.035 0.000 2.607 62 S HA 0.251 4.721 4.470 0.000 0.000 0.224 62 S C 0.825 175.472 174.600 0.078 0.000 0.969 62 S CA -0.239 57.980 58.200 0.031 0.000 0.927 62 S CB 0.050 63.283 63.200 0.056 0.000 0.772 62 S HN 0.150 nan 8.310 nan 0.000 0.533 63 L N 2.187 123.467 121.223 0.095 0.000 2.275 63 L HA 0.458 4.798 4.340 0.000 0.000 0.288 63 L C -0.567 176.375 176.870 0.119 0.000 1.046 63 L CA -0.299 54.638 54.840 0.162 0.000 0.805 63 L CB 1.374 43.608 42.059 0.291 0.000 1.193 63 L HN 0.162 nan 8.230 nan 0.000 0.426 64 K N 2.724 123.210 120.400 0.143 0.000 2.262 64 K HA 0.188 4.508 4.320 0.000 0.000 0.282 64 K C 0.726 177.455 176.600 0.215 0.000 1.066 64 K CA -0.181 56.180 56.287 0.123 0.000 0.901 64 K CB 1.080 33.639 32.500 0.099 0.000 1.089 64 K HN 0.628 nan 8.250 nan 0.000 0.476 65 T N -1.484 113.131 114.554 0.103 0.000 3.105 65 T HA 0.059 4.409 4.350 0.000 0.000 0.253 65 T C -0.119 174.568 174.700 -0.021 0.000 1.047 65 T CA -0.273 61.865 62.100 0.062 0.000 0.944 65 T CB -0.045 68.713 68.868 -0.183 0.000 1.016 65 T HN 0.426 nan 8.240 nan 0.000 0.544 66 D N 2.219 122.588 120.400 -0.052 0.000 2.613 66 D HA 0.358 4.998 4.640 0.000 0.000 0.230 66 D C -2.487 173.813 176.300 0.000 0.000 1.365 66 D CA -1.283 52.604 54.000 -0.188 0.000 0.976 66 D CB 1.768 42.267 40.800 -0.501 0.000 1.415 66 D HN 0.049 nan 8.370 nan 0.000 0.589 67 P HA 0.202 nan 4.420 nan 0.000 0.269 67 P C -0.840 176.649 177.300 0.316 0.000 1.217 67 P CA -0.541 62.657 63.100 0.164 0.000 0.783 67 P CB 0.738 32.506 31.700 0.114 0.000 0.898 68 W N 0.018 121.385 121.300 0.112 0.000 3.372 68 W HA 0.277 4.937 4.660 -0.000 0.000 0.315 68 W C -1.790 174.807 176.519 0.129 0.000 1.223 68 W CA -0.366 57.058 57.345 0.131 0.000 1.202 68 W CB 2.666 32.241 29.460 0.192 0.000 1.367 68 W HN 0.232 nan 8.180 nan 0.000 0.531 69 T N 5.661 120.074 114.554 -0.235 0.000 2.841 69 T HA 0.459 4.809 4.350 0.000 0.000 0.285 69 T C -0.980 173.660 174.700 -0.100 0.000 0.991 69 T CA -0.489 61.562 62.100 -0.082 0.000 0.966 69 T CB 1.354 70.159 68.868 -0.105 0.000 0.962 69 T HN 0.354 nan 8.240 nan 0.000 0.438 70 L N 3.862 125.160 121.223 0.125 0.000 2.345 70 L HA 0.571 4.911 4.340 0.000 0.000 0.274 70 L C -0.379 176.566 176.870 0.125 0.000 0.999 70 L CA -0.723 54.225 54.840 0.180 0.000 0.849 70 L CB 0.975 43.225 42.059 0.318 0.000 1.220 70 L HN 0.484 nan 8.230 nan 0.000 0.422 71 K N 5.493 125.939 120.400 0.078 0.000 2.183 71 K HA 0.495 4.815 4.320 0.000 0.000 0.274 71 K C -0.926 175.710 176.600 0.060 0.000 1.009 71 K CA -0.693 55.630 56.287 0.060 0.000 0.888 71 K CB 1.133 33.650 32.500 0.028 0.000 1.078 71 K HN 0.478 nan 8.250 nan 0.000 0.459 72 I N 3.917 124.522 120.570 0.058 0.000 2.362 72 I HA 0.240 4.410 4.170 0.000 0.000 0.289 72 I C 0.161 176.294 176.117 0.028 0.000 0.994 72 I CA -0.247 61.080 61.300 0.044 0.000 1.158 72 I CB 0.591 38.630 38.000 0.065 0.000 1.315 72 I HN 0.811 nan 8.210 nan 0.000 0.451 73 S N 3.471 119.177 115.700 0.009 0.000 2.880 73 S HA 0.976 5.446 4.470 0.000 0.000 0.308 73 S C 0.061 174.661 174.600 -0.000 0.000 1.195 73 S CA -0.113 58.091 58.200 0.007 0.000 0.866 73 S CB 1.931 65.135 63.200 0.006 0.000 1.254 73 S HN 1.324 nan 8.310 nan 0.000 0.571 74 G N 0.972 109.773 108.800 0.002 0.000 2.503 74 G HA2 -0.124 3.836 3.960 0.000 0.000 0.235 74 G HA3 -0.124 3.836 3.960 0.000 0.000 0.235 74 G C -0.503 174.402 174.900 0.009 0.000 1.179 74 G CA 0.199 45.301 45.100 0.003 0.000 0.944 74 G HN 0.982 nan 8.290 nan 0.000 0.580 75 E N 0.468 120.676 120.200 0.013 0.000 2.467 75 E HA 0.531 4.881 4.350 0.000 0.000 0.321 75 E C -0.176 176.435 176.600 0.018 0.000 1.388 75 E CA 0.169 56.580 56.400 0.017 0.000 1.508 75 E CB 0.072 29.786 29.700 0.024 0.000 1.250 75 E HN 0.641 nan 8.360 nan 0.000 0.500 76 V N 1.100 121.025 119.914 0.017 0.000 2.789 76 V HA 0.473 4.593 4.120 0.000 0.000 0.311 76 V C 0.848 176.955 176.094 0.020 0.000 1.073 76 V CA -0.116 62.197 62.300 0.021 0.000 0.921 76 V CB 1.945 33.783 31.823 0.023 0.000 1.009 76 V HN 0.470 nan 8.190 nan 0.000 0.426 77 A N 4.080 126.913 122.820 0.022 0.000 1.970 77 A HA 0.116 4.436 4.320 0.000 0.000 0.216 77 A C 0.953 178.549 177.584 0.020 0.000 1.170 77 A CA 0.985 53.033 52.037 0.019 0.000 0.645 77 A CB 0.039 19.050 19.000 0.019 0.000 0.816 77 A HN 0.691 nan 8.150 nan 0.000 0.447 78 K N 1.002 121.417 120.400 0.025 0.000 2.624 78 K HA 0.282 4.602 4.320 0.000 0.000 0.200 78 K C -3.015 173.603 176.600 0.031 0.000 1.036 78 K CA -1.908 54.394 56.287 0.026 0.000 1.029 78 K CB 1.683 34.199 32.500 0.027 0.000 1.317 78 K HN 0.223 nan 8.250 nan 0.000 0.555 79 P HA 0.104 nan 4.420 nan 0.000 0.271 79 P C -0.576 176.745 177.300 0.035 0.000 1.216 79 P CA -0.208 62.910 63.100 0.031 0.000 0.776 79 P CB 0.829 32.543 31.700 0.023 0.000 0.881 80 L N -0.655 120.595 121.223 0.045 0.000 2.491 80 L HA 0.875 5.215 4.340 0.000 0.000 0.254 80 L C -0.959 175.948 176.870 0.062 0.000 1.048 80 L CA -0.797 54.073 54.840 0.050 0.000 0.855 80 L CB 2.064 44.157 42.059 0.055 0.000 1.466 80 L HN 0.296 nan 8.230 nan 0.000 0.409 81 T N 1.284 115.876 114.554 0.063 0.000 2.965 81 T HA 0.634 4.984 4.350 0.000 0.000 0.306 81 T C -0.978 173.778 174.700 0.093 0.000 0.991 81 T CA -0.339 61.807 62.100 0.076 0.000 1.001 81 T CB 0.704 69.605 68.868 0.054 0.000 0.984 81 T HN 0.473 nan 8.240 nan 0.000 0.446 82 L N 5.158 126.460 121.223 0.133 0.000 2.395 82 L HA 0.522 4.862 4.340 0.000 0.000 0.269 82 L C 0.769 177.745 176.870 0.177 0.000 1.133 82 L CA -0.182 54.749 54.840 0.153 0.000 0.812 82 L CB 0.790 42.973 42.059 0.207 0.000 1.125 82 L HN 0.794 nan 8.230 nan 0.000 0.452 83 D N -1.416 119.083 120.400 0.165 0.000 2.564 83 D HA 0.160 4.800 4.640 0.000 0.000 0.273 83 D C 1.061 177.516 176.300 0.258 0.000 1.192 83 D CA -0.276 53.849 54.000 0.208 0.000 1.080 83 D CB 0.192 41.089 40.800 0.161 0.000 1.160 83 D HN 0.544 nan 8.370 nan 0.000 0.607 84 H N -0.846 118.360 119.070 0.227 0.000 2.319 84 H HA -0.135 4.421 4.556 0.000 0.000 0.299 84 H C 0.937 176.348 175.328 0.138 0.000 1.092 84 H CA 2.296 58.464 56.048 0.201 0.000 1.302 84 H CB -0.129 29.743 29.762 0.184 0.000 1.373 84 H HN 0.394 nan 8.280 nan 0.000 0.497 85 D N -0.069 120.333 120.400 0.003 0.000 2.218 85 D HA -0.123 4.517 4.640 0.000 0.000 0.204 85 D C 1.381 177.660 176.300 -0.034 0.000 0.976 85 D CA 1.126 55.095 54.000 -0.051 0.000 0.853 85 D CB -0.108 40.723 40.800 0.052 0.000 0.939 85 D HN 0.522 nan 8.370 nan 0.000 0.481 86 D N 0.774 121.186 120.400 0.019 0.000 2.117 86 D HA -0.086 4.554 4.640 0.000 0.000 0.197 86 D C 2.393 178.748 176.300 0.091 0.000 0.987 86 D CA 0.320 54.344 54.000 0.040 0.000 0.829 86 D CB -0.356 40.490 40.800 0.077 0.000 0.961 86 D HN 0.249 nan 8.370 nan 0.000 0.460 87 L N 0.395 121.679 121.223 0.102 0.000 2.081 87 L HA -0.173 4.167 4.340 0.000 0.000 0.212 87 L C 2.134 179.133 176.870 0.213 0.000 1.080 87 L CA 1.731 56.687 54.840 0.194 0.000 0.754 87 L CB -0.861 41.240 42.059 0.071 0.000 0.893 87 L HN 0.159 nan 8.230 nan 0.000 0.433 88 T N -4.888 109.708 114.554 0.070 0.000 3.054 88 T HA 0.170 4.520 4.350 0.000 0.000 0.255 88 T C 1.642 176.393 174.700 0.085 0.000 1.035 88 T CA -0.311 61.844 62.100 0.091 0.000 0.941 88 T CB 0.564 69.447 68.868 0.024 0.000 1.026 88 T HN 0.197 nan 8.240 nan 0.000 0.533 89 R N 0.013 120.545 120.500 0.053 0.000 2.302 89 R HA 0.351 4.691 4.340 0.000 0.000 0.187 89 R C 2.283 178.551 176.300 -0.054 0.000 0.904 89 R CA -0.507 55.599 56.100 0.011 0.000 1.105 89 R CB 0.236 30.531 30.300 -0.008 0.000 1.239 89 R HN -0.054 nan 8.270 nan 0.000 0.620 90 R N 0.243 120.671 120.500 -0.120 0.000 2.185 90 R HA -0.089 4.251 4.340 0.000 0.000 0.247 90 R C -0.300 175.542 176.300 -0.764 0.000 1.159 90 R CA 1.357 57.195 56.100 -0.437 0.000 0.988 90 R CB -0.091 29.895 30.300 -0.523 0.000 0.871 90 R HN -0.003 nan 8.270 nan 0.000 0.458 91 F N -0.686 119.113 119.950 -0.250 0.000 2.613 91 F HA 0.375 4.902 4.527 0.000 0.000 0.314 91 F C -2.053 173.697 175.800 -0.084 0.000 1.075 91 F CA -2.903 54.943 58.000 -0.257 0.000 0.945 91 F CB 1.370 39.996 39.000 -0.623 0.000 1.310 91 F HN -0.186 nan 8.300 nan 0.000 0.467 92 P HA 0.179 nan 4.420 nan 0.000 0.275 92 P C -0.881 176.558 177.300 0.231 0.000 1.276 92 P CA -0.096 63.108 63.100 0.172 0.000 0.782 92 P CB 0.636 32.422 31.700 0.143 0.000 0.851 93 L N 3.865 125.234 121.223 0.243 0.000 2.416 93 L HA 0.211 4.551 4.340 0.000 0.000 0.272 93 L C 1.167 178.191 176.870 0.258 0.000 1.161 93 L CA 0.547 55.544 54.840 0.261 0.000 0.845 93 L CB -0.350 41.862 42.059 0.255 0.000 1.119 93 L HN 0.425 nan 8.230 nan 0.000 0.464 94 E N 1.415 121.729 120.200 0.190 0.000 2.299 94 E HA 0.469 4.819 4.350 0.000 0.000 0.265 94 E C -1.091 175.549 176.600 0.067 0.000 0.911 94 E CA -0.893 55.624 56.400 0.196 0.000 0.789 94 E CB 2.225 32.041 29.700 0.193 0.000 1.246 94 E HN 0.484 nan 8.360 nan 0.000 0.427 95 E N 1.844 122.116 120.200 0.120 0.000 2.175 95 E HA 0.291 4.641 4.350 0.000 0.000 0.278 95 E C -0.968 175.613 176.600 -0.033 0.000 0.969 95 E CA -0.567 55.794 56.400 -0.066 0.000 0.796 95 E CB 0.819 30.536 29.700 0.028 0.000 1.104 95 E HN 0.318 nan 8.360 nan 0.000 0.395 96 R N 4.555 124.936 120.500 -0.200 0.000 2.538 96 R HA 0.414 4.754 4.340 0.000 0.000 0.292 96 R C -0.556 175.530 176.300 -0.356 0.000 1.008 96 R CA -0.695 55.214 56.100 -0.319 0.000 0.896 96 R CB 1.516 31.293 30.300 -0.872 0.000 1.187 96 R HN 0.564 nan 8.270 nan 0.000 0.440 97 I N 4.401 124.888 120.570 -0.139 0.000 2.276 97 I HA 0.240 4.410 4.170 0.000 0.000 0.290 97 I C -0.344 175.873 176.117 0.167 0.000 1.109 97 I CA -0.185 61.080 61.300 -0.059 0.000 1.229 97 I CB 0.022 38.028 38.000 0.009 0.000 1.452 97 I HN 0.424 nan 8.210 nan 0.000 0.497 98 Y N 5.181 125.542 120.300 0.102 0.000 2.453 98 Y HA 0.516 5.066 4.550 0.000 0.000 0.326 98 Y C 0.722 176.743 175.900 0.203 0.000 1.186 98 Y CA -1.369 56.869 58.100 0.229 0.000 1.200 98 Y CB 1.629 40.231 38.460 0.237 0.000 1.247 98 Y HN 0.485 nan 8.280 nan 0.000 0.482 99 R N 1.831 122.610 120.500 0.464 0.000 2.536 99 R HA 0.577 4.917 4.340 0.000 0.000 0.279 99 R C -1.046 175.420 176.300 0.278 0.000 1.001 99 R CA -0.853 55.430 56.100 0.306 0.000 1.027 99 R CB 1.412 31.854 30.300 0.236 0.000 1.096 99 R HN 0.492 nan 8.270 nan 0.000 0.502 100 M N 2.127 121.852 119.600 0.209 0.000 2.321 100 M HA 0.322 4.802 4.480 0.000 0.000 0.315 100 M C -1.352 174.955 176.300 0.013 0.000 1.052 100 M CA -0.981 54.398 55.300 0.131 0.000 0.936 100 M CB 1.947 34.668 32.600 0.201 0.000 1.639 100 M HN 0.736 nan 8.290 nan 0.000 0.433 101 R N 3.742 124.204 120.500 -0.063 0.000 2.422 101 R HA 0.389 4.729 4.340 0.000 0.000 0.307 101 R C -1.269 174.930 176.300 -0.168 0.000 1.004 101 R CA -0.259 55.783 56.100 -0.096 0.000 0.882 101 R CB 0.650 30.960 30.300 0.016 0.000 1.164 101 R HN 0.814 nan 8.270 nan 0.000 0.489 102 C N 4.033 123.022 119.300 -0.518 0.000 2.605 102 C HA 0.229 4.689 4.460 0.000 0.000 0.404 102 C C 2.035 176.836 174.990 -0.314 0.000 1.284 102 C CA -0.420 58.253 59.018 -0.574 0.000 2.199 102 C CB 0.527 27.501 27.740 -1.276 0.000 2.647 102 C HN 0.844 nan 8.230 nan 0.000 0.604 103 V N 3.883 123.667 119.914 -0.216 0.000 2.594 103 V HA -0.110 4.010 4.120 0.000 0.000 0.253 103 V C 2.099 178.178 176.094 -0.024 0.000 1.069 103 V CA 2.395 64.487 62.300 -0.347 0.000 1.082 103 V CB -0.673 31.030 31.823 -0.200 0.000 0.680 103 V HN 0.996 nan 8.190 nan 0.000 0.469 104 E N 0.460 120.594 120.200 -0.110 0.000 2.515 104 E HA 0.178 4.528 4.350 0.000 0.000 0.201 104 E C 1.107 177.523 176.600 -0.307 0.000 1.071 104 E CA 0.561 56.828 56.400 -0.223 0.000 0.880 104 E CB -0.260 29.401 29.700 -0.066 0.000 0.828 104 E HN 0.763 nan 8.360 nan 0.000 0.540 105 A N 0.510 123.223 122.820 -0.177 0.000 3.095 105 A HA -0.125 4.195 4.320 0.000 0.000 0.248 105 A C -0.250 177.349 177.584 0.024 0.000 1.369 105 A CA 0.850 52.841 52.037 -0.076 0.000 0.843 105 A CB -2.400 16.537 19.000 -0.105 0.000 1.064 105 A HN 0.506 nan 8.150 nan 0.000 0.636 106 W N -0.656 120.653 121.300 0.015 0.000 2.844 106 W HA 0.792 5.452 4.660 0.000 0.000 0.340 106 W C -0.165 176.395 176.519 0.068 0.000 1.093 106 W CA -0.313 57.051 57.345 0.031 0.000 1.212 106 W CB 1.113 30.598 29.460 0.041 0.000 1.422 106 W HN 1.069 nan 8.180 nan 0.000 0.515 107 S N 2.135 117.994 115.700 0.265 0.000 2.618 107 S HA 0.861 5.331 4.470 0.000 0.000 0.277 107 S C -0.923 173.813 174.600 0.225 0.000 1.138 107 S CA -0.949 57.352 58.200 0.169 0.000 0.844 107 S CB 2.646 65.957 63.200 0.184 0.000 1.127 107 S HN 0.607 nan 8.310 nan 0.000 0.474 108 M N 0.812 120.534 119.600 0.204 0.000 2.704 108 M HA 0.605 5.085 4.480 0.000 0.000 0.284 108 M C -1.646 174.804 176.300 0.250 0.000 1.275 108 M CA -0.920 54.441 55.300 0.101 0.000 0.811 108 M CB 2.493 35.158 32.600 0.108 0.000 1.741 108 M HN 0.498 nan 8.290 nan 0.000 0.458 109 V N 1.952 122.004 119.914 0.229 0.000 2.444 109 V HA 0.598 4.718 4.120 0.000 0.000 0.294 109 V C -1.048 175.017 176.094 -0.047 0.000 1.022 109 V CA -0.648 61.758 62.300 0.177 0.000 0.850 109 V CB 1.881 33.862 31.823 0.263 0.000 0.992 109 V HN 0.596 nan 8.190 nan 0.000 0.426 110 V N 7.039 126.811 119.914 -0.238 0.000 2.588 110 V HA 0.486 4.606 4.120 0.000 0.000 0.304 110 V C -2.391 173.227 176.094 -0.792 0.000 1.042 110 V CA -1.826 60.070 62.300 -0.674 0.000 0.877 110 V CB 2.655 33.717 31.823 -1.269 0.000 0.996 110 V HN 0.723 nan 8.190 nan 0.000 0.425 111 P HA 0.171 nan 4.420 nan 0.000 0.232 111 P C -0.490 176.472 177.300 -0.564 0.000 1.814 111 P CA -0.326 62.410 63.100 -0.607 0.000 1.085 111 P CB -0.029 31.288 31.700 -0.638 0.000 1.901 112 W N 2.872 123.970 121.300 -0.338 0.000 2.034 112 W HA 0.325 4.985 4.660 -0.000 0.000 0.357 112 W C 0.825 177.107 176.519 -0.394 0.000 1.326 112 W CA -0.501 56.645 57.345 -0.332 0.000 1.318 112 W CB 0.453 29.724 29.460 -0.314 0.000 1.193 112 W HN 0.131 nan 8.180 nan 0.000 0.620 113 I N 1.904 122.441 120.570 -0.055 0.000 2.497 113 I HA 0.619 4.789 4.170 0.000 0.000 0.284 113 I C 0.280 176.301 176.117 -0.160 0.000 1.060 113 I CA -0.349 60.817 61.300 -0.224 0.000 1.071 113 I CB 1.170 38.929 38.000 -0.402 0.000 1.216 113 I HN 0.577 nan 8.210 nan 0.000 0.442 114 G N 5.120 113.824 108.800 -0.160 0.000 2.489 114 G HA2 0.632 4.593 3.960 0.000 0.000 0.305 114 G HA3 0.632 4.593 3.960 0.000 0.000 0.305 114 G C -1.857 172.969 174.900 -0.123 0.000 1.311 114 G CA -0.601 44.363 45.100 -0.227 0.000 0.813 114 G HN 0.398 nan 8.290 nan 0.000 0.480 115 F N -0.701 119.153 119.950 -0.160 0.000 2.532 115 F HA 0.810 5.337 4.527 -0.000 0.000 0.321 115 F C -2.479 173.158 175.800 -0.272 0.000 1.089 115 F CA -3.426 54.468 58.000 -0.176 0.000 0.926 115 F CB 1.644 40.530 39.000 -0.190 0.000 1.168 115 F HN 0.327 nan 8.300 nan 0.000 0.459 116 P HA -0.097 nan 4.420 nan 0.000 0.264 116 P C 0.757 177.881 177.300 -0.294 0.000 1.183 116 P CA -0.089 62.824 63.100 -0.311 0.000 0.763 116 P CB 1.307 32.688 31.700 -0.531 0.000 0.807 117 L N 4.690 125.771 121.223 -0.237 0.000 2.081 117 L HA -0.233 4.107 4.340 0.000 0.000 0.212 117 L C 2.553 179.424 176.870 0.001 0.000 1.080 117 L CA 2.311 57.104 54.840 -0.078 0.000 0.754 117 L CB -1.781 40.281 42.059 0.004 0.000 0.893 117 L HN 0.554 nan 8.230 nan 0.000 0.433 118 H N -1.498 117.627 119.070 0.091 0.000 2.422 118 H HA -0.144 4.412 4.556 0.000 0.000 0.298 118 H C 1.936 177.320 175.328 0.092 0.000 1.098 118 H CA 1.765 57.866 56.048 0.088 0.000 1.315 118 H CB -0.820 28.990 29.762 0.079 0.000 1.382 118 H HN 0.359 nan 8.280 nan 0.000 0.523 119 K N 0.162 120.675 120.400 0.189 0.000 2.097 119 K HA -0.058 4.262 4.320 0.000 0.000 0.206 119 K C 2.199 178.911 176.600 0.186 0.000 1.049 119 K CA 1.276 57.703 56.287 0.233 0.000 0.933 119 K CB -0.122 32.457 32.500 0.131 0.000 0.717 119 K HN 0.355 nan 8.250 nan 0.000 0.442 120 L N 0.979 122.202 121.223 0.000 0.000 2.179 120 L HA -0.063 4.277 4.340 0.000 0.000 0.208 120 L C 1.933 178.897 176.870 0.158 0.000 1.096 120 L CA 0.717 55.599 54.840 0.069 0.000 0.779 120 L CB 0.060 42.132 42.059 0.022 0.000 0.922 120 L HN 0.150 nan 8.230 nan 0.000 0.443 121 L N -0.464 120.843 121.223 0.140 0.000 2.156 121 L HA -0.091 4.249 4.340 0.000 0.000 0.208 121 L C 2.781 179.724 176.870 0.121 0.000 1.095 121 L CA 0.854 55.768 54.840 0.124 0.000 0.770 121 L CB -0.763 41.369 42.059 0.121 0.000 0.914 121 L HN 0.289 nan 8.230 nan 0.000 0.439 122 A N 0.303 123.211 122.820 0.146 0.000 1.972 122 A HA -0.139 4.181 4.320 0.000 0.000 0.219 122 A C 2.215 179.865 177.584 0.109 0.000 1.169 122 A CA 1.213 53.323 52.037 0.121 0.000 0.635 122 A CB -0.560 18.523 19.000 0.139 0.000 0.810 122 A HN 0.375 nan 8.150 nan 0.000 0.446 123 L N -1.334 119.972 121.223 0.139 0.000 2.275 123 L HA -0.121 4.219 4.340 0.000 0.000 0.215 123 L C 2.777 179.697 176.870 0.084 0.000 1.119 123 L CA 0.913 55.821 54.840 0.113 0.000 0.790 123 L CB -0.365 41.785 42.059 0.151 0.000 0.919 123 L HN 0.467 nan 8.230 nan 0.000 0.443 124 A N -0.935 121.937 122.820 0.086 0.000 2.095 124 A HA 0.021 4.341 4.320 0.000 0.000 0.212 124 A C 0.585 178.199 177.584 0.050 0.000 1.162 124 A CA -0.079 51.996 52.037 0.064 0.000 0.753 124 A CB 0.122 19.160 19.000 0.063 0.000 0.840 124 A HN 0.403 nan 8.150 nan 0.000 0.468 125 E N -0.193 120.040 120.200 0.055 0.000 3.783 125 E HA -0.105 4.245 4.350 0.000 0.000 0.154 125 E C -2.630 173.991 176.600 0.035 0.000 1.748 125 E CA 0.318 56.744 56.400 0.043 0.000 0.854 125 E CB -1.055 28.665 29.700 0.035 0.000 1.075 125 E HN 0.499 nan 8.360 nan 0.000 0.360 126 P HA -0.067 nan 4.420 nan 0.000 0.267 126 P C 0.470 177.783 177.300 0.022 0.000 1.205 126 P CA 0.102 63.219 63.100 0.029 0.000 0.765 126 P CB 0.865 32.584 31.700 0.032 0.000 0.828 127 T N -0.142 114.424 114.554 0.020 0.000 2.652 127 T HA 0.028 4.378 4.350 0.000 0.000 0.319 127 T C 1.500 176.208 174.700 0.013 0.000 1.029 127 T CA 0.280 62.390 62.100 0.016 0.000 0.990 127 T CB -0.429 68.448 68.868 0.015 0.000 1.098 127 T HN 0.409 nan 8.240 nan 0.000 0.520 128 S N -0.167 115.540 115.700 0.011 0.000 2.603 128 S HA 0.040 4.510 4.470 0.000 0.000 0.220 128 S C 1.303 175.909 174.600 0.010 0.000 0.967 128 S CA -0.268 57.937 58.200 0.008 0.000 0.920 128 S CB -0.443 62.761 63.200 0.006 0.000 0.773 128 S HN 0.695 nan 8.310 nan 0.000 0.529 129 N N 1.940 120.649 118.700 0.015 0.000 2.392 129 N HA 0.249 4.989 4.740 0.000 0.000 0.177 129 N C 0.498 176.025 175.510 0.029 0.000 1.066 129 N CA 0.504 53.567 53.050 0.021 0.000 0.895 129 N CB 0.034 38.533 38.487 0.021 0.000 0.988 129 N HN 0.530 nan 8.380 nan 0.000 0.457 130 A N 1.159 123.994 122.820 0.025 0.000 2.450 130 A HA 0.237 4.557 4.320 0.000 0.000 0.255 130 A C 0.848 178.439 177.584 0.011 0.000 1.096 130 A CA 0.160 52.217 52.037 0.033 0.000 0.778 130 A CB 0.440 19.456 19.000 0.027 0.000 1.031 130 A HN 0.143 nan 8.150 nan 0.000 0.494 131 K N 0.732 121.142 120.400 0.016 0.000 2.529 131 K HA 0.204 4.524 4.320 0.000 0.000 0.215 131 K C -1.176 175.206 176.600 -0.363 0.000 1.286 131 K CA 0.337 56.532 56.287 -0.153 0.000 0.997 131 K CB 0.750 33.155 32.500 -0.158 0.000 1.063 131 K HN 0.741 nan 8.250 nan 0.000 0.590 132 Y N -0.319 120.012 120.300 0.052 0.000 2.615 132 Y HA 0.435 4.985 4.550 -0.000 0.000 0.341 132 Y C -0.609 175.311 175.900 0.033 0.000 1.089 132 Y CA -1.263 56.885 58.100 0.080 0.000 1.049 132 Y CB 1.869 40.376 38.460 0.079 0.000 1.296 132 Y HN -0.409 nan 8.280 nan 0.000 0.470 133 V N 1.417 121.462 119.914 0.219 0.000 2.540 133 V HA 0.827 4.947 4.120 0.000 0.000 0.302 133 V C -0.655 175.358 176.094 -0.136 0.000 1.035 133 V CA -0.948 61.319 62.300 -0.055 0.000 0.873 133 V CB 1.396 33.127 31.823 -0.153 0.000 0.992 133 V HN 0.829 nan 8.190 nan 0.000 0.428 134 A N 4.847 127.510 122.820 -0.261 0.000 2.287 134 A HA 0.893 5.213 4.320 0.000 0.000 0.317 134 A C -1.003 176.421 177.584 -0.267 0.000 1.220 134 A CA -0.296 51.661 52.037 -0.133 0.000 0.835 134 A CB 0.336 19.319 19.000 -0.028 0.000 1.180 134 A HN 0.605 nan 8.150 nan 0.000 0.500 135 F N 0.772 120.769 119.950 0.079 0.000 2.422 135 F HA 0.613 5.140 4.527 -0.000 0.000 0.333 135 F C 0.623 176.486 175.800 0.105 0.000 1.095 135 F CA -0.347 57.701 58.000 0.079 0.000 1.038 135 F CB 1.812 40.845 39.000 0.055 0.000 1.156 135 F HN 0.645 nan 8.300 nan 0.000 0.483 136 E N 1.267 121.639 120.200 0.286 0.000 2.263 136 E HA 0.356 4.706 4.350 0.000 0.000 0.268 136 E C -1.254 175.496 176.600 0.251 0.000 0.884 136 E CA -0.573 55.967 56.400 0.234 0.000 0.766 136 E CB 1.491 31.279 29.700 0.148 0.000 1.196 136 E HN 0.636 nan 8.360 nan 0.000 0.416 137 T N 3.842 118.567 114.554 0.285 0.000 2.868 137 T HA 0.211 4.561 4.350 0.000 0.000 0.292 137 T C 0.820 175.695 174.700 0.293 0.000 1.028 137 T CA -0.432 61.847 62.100 0.299 0.000 1.059 137 T CB 0.554 69.613 68.868 0.318 0.000 0.991 137 T HN 0.543 nan 8.240 nan 0.000 0.531 138 I N 1.523 122.279 120.570 0.311 0.000 3.045 138 I HA 0.111 4.281 4.170 0.000 0.000 0.288 138 I C -0.812 175.459 176.117 0.256 0.000 1.238 138 I CA -0.200 61.228 61.300 0.214 0.000 1.396 138 I CB 0.347 38.463 38.000 0.193 0.000 1.355 138 I HN 0.670 nan 8.210 nan 0.000 0.601 139 Y N 6.301 126.630 120.300 0.049 0.000 2.402 139 Y HA 0.625 5.175 4.550 0.000 0.000 0.325 139 Y C -0.745 175.149 175.900 -0.009 0.000 1.009 139 Y CA -0.672 57.448 58.100 0.033 0.000 1.278 139 Y CB 1.058 39.545 38.460 0.044 0.000 1.105 139 Y HN 0.523 nan 8.280 nan 0.000 0.476 140 A N 8.682 131.303 122.820 -0.333 0.000 3.159 140 A HA 0.398 4.718 4.320 0.000 0.000 0.330 140 A C -2.191 175.151 177.584 -0.403 0.000 1.032 140 A CA -1.348 50.520 52.037 -0.283 0.000 0.841 140 A CB 0.267 19.206 19.000 -0.103 0.000 1.093 140 A HN 0.586 nan 8.150 nan 0.000 0.478 141 P HA -0.249 nan 4.420 nan 0.000 0.217 141 P C 0.769 177.912 177.300 -0.262 0.000 1.148 141 P CA 1.462 64.288 63.100 -0.457 0.000 0.834 141 P CB 0.324 31.773 31.700 -0.419 0.000 0.783 142 E N -0.765 119.324 120.200 -0.185 0.000 2.482 142 E HA -0.081 4.269 4.350 0.000 0.000 0.196 142 E C 1.755 178.299 176.600 -0.092 0.000 1.047 142 E CA 0.460 56.793 56.400 -0.111 0.000 0.869 142 E CB -0.057 29.602 29.700 -0.069 0.000 0.836 142 E HN 0.500 nan 8.360 nan 0.000 0.520 143 Q N -0.786 118.943 119.800 -0.118 0.000 2.211 143 Q HA 0.245 4.585 4.340 0.000 0.000 0.242 143 Q C 0.137 176.075 176.000 -0.104 0.000 0.825 143 Q CA 0.042 55.810 55.803 -0.058 0.000 0.951 143 Q CB 0.937 29.672 28.738 -0.005 0.000 1.130 143 Q HN 0.132 nan 8.270 nan 0.000 0.496 144 M N 2.564 121.995 119.600 -0.282 0.000 2.027 144 M HA 0.239 4.719 4.480 0.000 0.000 0.329 144 M C -1.975 174.076 176.300 -0.415 0.000 0.971 144 M CA -1.942 53.041 55.300 -0.529 0.000 0.933 144 M CB 1.481 33.615 32.600 -0.776 0.000 1.392 144 M HN -0.157 nan 8.290 nan 0.000 0.394 145 P HA -0.186 nan 4.420 nan 0.000 0.217 145 P C 1.257 178.412 177.300 -0.241 0.000 1.148 145 P CA 1.821 64.806 63.100 -0.191 0.000 0.834 145 P CB 0.046 31.688 31.700 -0.097 0.000 0.783 146 G N -0.111 108.484 108.800 -0.342 0.000 2.509 146 G HA2 -0.206 3.754 3.960 0.000 0.000 0.218 146 G HA3 -0.206 3.754 3.960 0.000 0.000 0.218 146 G C 1.407 176.017 174.900 -0.485 0.000 1.124 146 G CA 0.183 45.072 45.100 -0.352 0.000 0.776 146 G HN 0.389 nan 8.290 nan 0.000 0.547 147 Q N -0.599 118.862 119.800 -0.565 0.000 2.280 147 Q HA 0.162 4.502 4.340 0.000 0.000 0.202 147 Q C 1.422 177.281 176.000 -0.236 0.000 0.903 147 Q CA 0.148 55.633 55.803 -0.530 0.000 0.948 147 Q CB 0.403 28.771 28.738 -0.615 0.000 1.058 147 Q HN 0.542 nan 8.270 nan 0.000 0.493 148 Q N -0.495 119.199 119.800 -0.177 0.000 2.157 148 Q HA 0.108 4.448 4.340 0.000 0.000 0.235 148 Q C -0.444 175.533 176.000 -0.038 0.000 0.803 148 Q CA 0.032 55.782 55.803 -0.088 0.000 0.967 148 Q CB 1.368 30.048 28.738 -0.097 0.000 1.150 148 Q HN 0.092 nan 8.270 nan 0.000 0.482 149 D N 0.330 120.709 120.400 -0.035 0.000 2.620 149 D HA 0.150 4.790 4.640 0.000 0.000 0.252 149 D C 0.624 176.948 176.300 0.041 0.000 1.207 149 D CA -0.211 53.797 54.000 0.013 0.000 0.884 149 D CB 1.104 41.912 40.800 0.014 0.000 1.262 149 D HN -0.105 nan 8.370 nan 0.000 0.552 150 R N 2.503 123.047 120.500 0.074 0.000 2.119 150 R HA -0.183 4.157 4.340 0.000 0.000 0.246 150 R C 1.809 178.169 176.300 0.101 0.000 1.146 150 R CA 1.199 57.355 56.100 0.093 0.000 0.962 150 R CB -0.740 29.616 30.300 0.093 0.000 0.863 150 R HN 0.555 nan 8.270 nan 0.000 0.442 151 F N 0.977 120.931 119.950 0.007 0.000 2.234 151 F HA -0.035 4.492 4.527 -0.000 0.000 0.296 151 F C 2.093 177.876 175.800 -0.028 0.000 1.089 151 F CA 0.770 58.767 58.000 -0.005 0.000 1.343 151 F CB 0.043 39.038 39.000 -0.009 0.000 1.040 151 F HN -0.195 nan 8.300 nan 0.000 0.498 152 I N 0.781 121.233 120.570 -0.196 0.000 2.286 152 I HA -0.176 3.994 4.170 0.000 0.000 0.248 152 I C 2.552 178.489 176.117 -0.300 0.000 1.115 152 I CA 1.585 62.720 61.300 -0.275 0.000 1.392 152 I CB -2.203 35.742 38.000 -0.093 0.000 1.065 152 I HN 0.299 nan 8.210 nan 0.000 0.418 153 G N -0.283 108.427 108.800 -0.150 0.000 2.920 153 G HA2 0.190 4.150 3.960 0.000 0.000 0.208 153 G HA3 0.190 4.150 3.960 0.000 0.000 0.208 153 G C 1.399 176.343 174.900 0.072 0.000 1.159 153 G CA 0.508 45.625 45.100 0.029 0.000 0.784 153 G HN 0.574 nan 8.290 nan 0.000 0.535 154 G N -0.807 107.866 108.800 -0.211 0.000 2.155 154 G HA2 0.139 4.099 3.960 0.000 0.000 0.257 154 G HA3 0.139 4.099 3.960 0.000 0.000 0.257 154 G C 1.176 176.064 174.900 -0.020 0.000 0.983 154 G CA 0.845 45.848 45.100 -0.161 0.000 0.676 154 G HN 1.856 nan 8.290 nan 0.000 0.528 155 G N -1.323 107.475 108.800 -0.004 0.000 2.221 155 G HA2 -0.189 3.771 3.960 0.000 0.000 0.265 155 G HA3 -0.189 3.771 3.960 0.000 0.000 0.265 155 G C 0.304 175.116 174.900 -0.148 0.000 1.041 155 G CA 0.660 45.745 45.100 -0.025 0.000 0.807 155 G HN 1.333 nan 8.290 nan 0.000 0.502 156 L N -0.634 120.452 121.223 -0.227 0.000 2.360 156 L HA 0.492 4.832 4.340 0.000 0.000 0.271 156 L C 0.918 177.450 176.870 -0.565 0.000 1.057 156 L CA -0.935 53.575 54.840 -0.549 0.000 0.803 156 L CB 1.425 43.000 42.059 -0.806 0.000 1.207 156 L HN 0.175 nan 8.230 nan 0.000 0.445 157 K N 1.942 122.043 120.400 -0.499 0.000 2.276 157 K HA 0.274 4.594 4.320 0.000 0.000 0.285 157 K C -1.361 174.999 176.600 -0.401 0.000 1.062 157 K CA -0.278 55.824 56.287 -0.307 0.000 0.918 157 K CB 0.506 32.884 32.500 -0.203 0.000 1.055 157 K HN 0.307 nan 8.250 nan 0.000 0.477 158 Y N 3.985 124.308 120.300 0.039 0.000 2.403 158 Y HA 0.314 4.864 4.550 0.000 0.000 0.323 158 Y C -1.497 174.475 175.900 0.121 0.000 1.226 158 Y CA -1.937 56.242 58.100 0.132 0.000 1.235 158 Y CB 0.735 39.319 38.460 0.206 0.000 1.248 158 Y HN 0.622 nan 8.280 nan 0.000 0.489 159 P HA -0.001 nan 4.420 nan 0.000 0.274 159 P C -1.127 176.349 177.300 0.293 0.000 1.231 159 P CA -0.299 63.062 63.100 0.434 0.000 0.790 159 P CB 0.740 32.651 31.700 0.351 0.000 0.951 160 Y N 1.575 122.019 120.300 0.240 0.000 2.597 160 Y HA 0.240 4.790 4.550 0.000 0.000 0.336 160 Y C 0.125 176.088 175.900 0.105 0.000 1.216 160 Y CA 0.627 58.791 58.100 0.108 0.000 1.463 160 Y CB 0.426 39.000 38.460 0.190 0.000 1.303 160 Y HN 0.215 nan 8.280 nan 0.000 0.576 161 V N 5.765 125.777 119.914 0.164 0.000 3.087 161 V HA 0.594 4.714 4.120 0.000 0.000 0.306 161 V C -1.231 174.971 176.094 0.180 0.000 1.187 161 V CA -0.430 61.993 62.300 0.206 0.000 0.999 161 V CB 2.167 34.043 31.823 0.087 0.000 1.049 161 V HN 0.878 nan 8.190 nan 0.000 0.431 162 E N 1.728 122.089 120.200 0.268 0.000 2.460 162 E HA 0.842 5.192 4.350 0.000 0.000 0.277 162 E C -0.610 176.179 176.600 0.316 0.000 1.010 162 E CA -0.063 56.479 56.400 0.236 0.000 0.838 162 E CB 2.221 32.040 29.700 0.198 0.000 1.448 162 E HN 1.171 nan 8.360 nan 0.000 0.462 163 G N -0.014 108.935 108.800 0.247 0.000 2.673 163 G HA2 0.642 4.602 3.960 0.000 0.000 0.292 163 G HA3 0.642 4.602 3.960 0.000 0.000 0.292 163 G C -1.677 173.347 174.900 0.207 0.000 1.450 163 G CA -0.506 44.806 45.100 0.354 0.000 0.837 163 G HN 0.215 nan 8.290 nan 0.000 0.505 164 L N -0.164 121.306 121.223 0.411 0.000 2.415 164 L HA 0.615 4.955 4.340 0.000 0.000 0.256 164 L C 0.293 177.492 176.870 0.549 0.000 1.010 164 L CA -1.067 53.983 54.840 0.349 0.000 0.826 164 L CB 2.739 44.964 42.059 0.276 0.000 1.405 164 L HN 0.571 nan 8.230 nan 0.000 0.410 165 R N 0.266 121.067 120.500 0.502 0.000 2.594 165 R HA 0.122 4.462 4.340 0.000 0.000 0.272 165 R C 0.967 177.331 176.300 0.108 0.000 1.074 165 R CA -0.413 55.800 56.100 0.189 0.000 1.105 165 R CB 0.768 31.203 30.300 0.225 0.000 1.008 165 R HN 0.521 nan 8.270 nan 0.000 0.472 166 L N 3.606 124.803 121.223 -0.044 0.000 2.043 166 L HA -0.249 4.091 4.340 0.000 0.000 0.212 166 L C 1.307 178.218 176.870 0.067 0.000 1.075 166 L CA 2.443 57.298 54.840 0.026 0.000 0.752 166 L CB -0.606 41.439 42.059 -0.024 0.000 0.891 166 L HN 0.884 nan 8.230 nan 0.000 0.432 167 D N -1.576 118.850 120.400 0.042 0.000 2.144 167 D HA -0.230 4.410 4.640 0.000 0.000 0.199 167 D C 1.743 178.130 176.300 0.145 0.000 0.984 167 D CA 1.583 55.617 54.000 0.058 0.000 0.834 167 D CB -0.526 40.275 40.800 0.003 0.000 0.955 167 D HN 0.545 nan 8.370 nan 0.000 0.465 168 E N 0.550 120.878 120.200 0.214 0.000 2.077 168 E HA -0.119 4.231 4.350 0.000 0.000 0.193 168 E C 2.265 179.069 176.600 0.340 0.000 0.989 168 E CA 1.124 57.744 56.400 0.368 0.000 0.800 168 E CB -0.242 29.715 29.700 0.428 0.000 0.746 168 E HN 0.430 nan 8.360 nan 0.000 0.452 169 A N 0.885 123.857 122.820 0.254 0.000 2.019 169 A HA -0.136 4.184 4.320 0.000 0.000 0.219 169 A C 2.035 179.753 177.584 0.223 0.000 1.164 169 A CA 1.097 53.276 52.037 0.237 0.000 0.644 169 A CB -0.159 18.980 19.000 0.233 0.000 0.805 169 A HN 0.120 nan 8.150 nan 0.000 0.449 170 M N -0.754 118.974 119.600 0.213 0.000 2.514 170 M HA 0.068 4.548 4.480 0.000 0.000 0.258 170 M C 0.774 177.229 176.300 0.259 0.000 1.119 170 M CA 0.260 55.688 55.300 0.213 0.000 1.111 170 M CB -1.054 31.617 32.600 0.117 0.000 1.390 170 M HN 0.474 nan 8.290 nan 0.000 0.475 171 H N 3.464 122.629 119.070 0.159 0.000 3.038 171 H HA -0.018 4.538 4.556 -0.000 0.000 0.338 171 H C -1.557 173.893 175.328 0.202 0.000 1.041 171 H CA -0.249 55.869 56.048 0.117 0.000 1.394 171 H CB 0.915 30.708 29.762 0.052 0.000 1.357 171 H HN 0.022 nan 8.280 nan 0.000 0.600 172 P HA -0.128 nan 4.420 nan 0.000 0.228 172 P C 1.477 178.970 177.300 0.322 0.000 1.151 172 P CA 0.504 63.837 63.100 0.389 0.000 0.770 172 P CB 0.424 32.306 31.700 0.303 0.000 0.786 173 L N 0.101 121.594 121.223 0.450 0.000 2.209 173 L HA 0.063 4.403 4.340 0.000 0.000 0.207 173 L C 1.439 178.292 176.870 -0.028 0.000 1.094 173 L CA 1.207 56.063 54.840 0.026 0.000 0.790 173 L CB -1.294 40.645 42.059 -0.200 0.000 0.932 173 L HN 0.009 nan 8.230 nan 0.000 0.447 174 T N 0.351 114.960 114.554 0.092 0.000 2.834 174 T HA 0.396 4.746 4.350 0.000 0.000 0.298 174 T C -0.335 174.278 174.700 -0.145 0.000 0.966 174 T CA -0.485 61.575 62.100 -0.066 0.000 1.141 174 T CB -0.003 68.856 68.868 -0.016 0.000 0.905 174 T HN 0.218 nan 8.240 nan 0.000 0.535 175 L N 2.373 123.450 121.223 -0.244 0.000 2.408 175 L HA 0.634 4.974 4.340 0.000 0.000 0.268 175 L C -0.344 176.228 176.870 -0.498 0.000 0.986 175 L CA -1.386 53.246 54.840 -0.347 0.000 0.820 175 L CB 2.078 43.947 42.059 -0.317 0.000 1.303 175 L HN 0.436 nan 8.230 nan 0.000 0.411 176 M N 2.983 122.168 119.600 -0.691 0.000 2.292 176 M HA 0.185 4.665 4.480 0.000 0.000 0.342 176 M C -0.145 175.678 176.300 -0.795 0.000 1.538 176 M CA 0.487 55.306 55.300 -0.803 0.000 1.163 176 M CB 0.191 32.059 32.600 -1.220 0.000 1.823 176 M HN 0.693 nan 8.290 nan 0.000 0.462 177 T N 3.713 117.915 114.554 -0.586 0.000 2.806 177 T HA 0.414 4.764 4.350 0.000 0.000 0.290 177 T C 1.247 175.740 174.700 -0.345 0.000 0.966 177 T CA -0.613 61.200 62.100 -0.479 0.000 1.060 177 T CB 1.119 69.623 68.868 -0.606 0.000 0.927 177 T HN 0.615 nan 8.240 nan 0.000 0.485 178 V N 0.097 119.875 119.914 -0.227 0.000 3.398 178 V HA 0.699 4.819 4.120 0.000 0.000 0.298 178 V C 0.538 176.593 176.094 -0.064 0.000 1.496 178 V CA 0.227 62.449 62.300 -0.130 0.000 1.044 178 V CB 0.025 31.815 31.823 -0.056 0.000 0.880 178 V HN 0.930 nan 8.190 nan 0.000 0.443 179 G N -0.948 107.821 108.800 -0.052 0.000 2.649 179 G HA2 0.626 4.586 3.960 0.000 0.000 0.290 179 G HA3 0.626 4.586 3.960 0.000 0.000 0.290 179 G C -1.997 172.932 174.900 0.049 0.000 1.426 179 G CA -0.161 44.932 45.100 -0.010 0.000 0.794 179 G HN 0.882 nan 8.290 nan 0.000 0.483 180 V N -0.679 119.257 119.914 0.038 0.000 2.924 180 V HA 0.550 4.670 4.120 0.000 0.000 0.300 180 V C -0.872 175.241 176.094 0.031 0.000 1.227 180 V CA -0.484 61.826 62.300 0.018 0.000 0.954 180 V CB 1.268 33.171 31.823 0.133 0.000 1.055 180 V HN 1.404 nan 8.190 nan 0.000 0.429 181 Y N 4.987 125.192 120.300 -0.158 0.000 3.234 181 Y HA -0.150 4.400 4.550 0.000 0.000 0.207 181 Y C 1.487 177.361 175.900 -0.044 0.000 1.316 181 Y CA 1.897 59.936 58.100 -0.101 0.000 1.309 181 Y CB -0.978 37.435 38.460 -0.079 0.000 1.408 181 Y HN 1.875 nan 8.280 nan 0.000 0.544 182 G N -0.610 108.173 108.800 -0.028 0.000 2.196 182 G HA2 -0.340 3.620 3.960 0.000 0.000 0.268 182 G HA3 -0.340 3.620 3.960 0.000 0.000 0.268 182 G C 0.403 175.403 174.900 0.168 0.000 0.975 182 G CA 0.875 46.055 45.100 0.133 0.000 0.648 182 G HN 0.417 nan 8.290 nan 0.000 0.538 183 K N -0.116 120.336 120.400 0.086 0.000 2.400 183 K HA 0.791 5.111 4.320 0.000 0.000 0.246 183 K C 0.512 177.147 176.600 0.058 0.000 0.995 183 K CA -0.306 56.037 56.287 0.092 0.000 0.840 183 K CB 1.816 34.368 32.500 0.087 0.000 1.293 183 K HN 0.604 nan 8.250 nan 0.000 0.445 184 A N 1.249 124.108 122.820 0.064 0.000 2.455 184 A HA 0.154 4.474 4.320 0.000 0.000 0.244 184 A C 0.207 177.817 177.584 0.043 0.000 1.099 184 A CA -0.117 51.950 52.037 0.049 0.000 0.786 184 A CB -0.173 18.866 19.000 0.066 0.000 1.051 184 A HN 0.599 nan 8.150 nan 0.000 0.508 185 L N 2.094 123.333 121.223 0.026 0.000 2.410 185 L HA 0.253 4.593 4.340 0.000 0.000 0.273 185 L C -1.657 175.227 176.870 0.023 0.000 1.152 185 L CA -1.460 53.399 54.840 0.032 0.000 0.855 185 L CB 0.578 42.634 42.059 -0.005 0.000 1.129 185 L HN 0.555 nan 8.230 nan 0.000 0.463 186 P HA 0.167 nan 4.420 nan 0.000 0.276 186 P C -2.198 175.108 177.300 0.011 0.000 1.244 186 P CA -1.694 61.414 63.100 0.014 0.000 0.801 186 P CB 0.315 32.023 31.700 0.015 0.000 1.006 187 P HA -0.203 nan 4.420 nan 0.000 0.218 187 P C 1.117 178.458 177.300 0.067 0.000 1.146 187 P CA 1.696 64.789 63.100 -0.012 0.000 0.813 187 P CB 0.079 31.709 31.700 -0.117 0.000 0.778 188 Q N 0.494 120.306 119.800 0.020 0.000 2.170 188 Q HA -0.133 4.207 4.340 0.000 0.000 0.203 188 Q C 1.334 177.469 176.000 0.225 0.000 0.976 188 Q CA 1.507 57.384 55.803 0.125 0.000 0.858 188 Q CB -1.184 27.587 28.738 0.056 0.000 0.907 188 Q HN 0.450 nan 8.270 nan 0.000 0.433 189 N N -0.415 118.362 118.700 0.127 0.000 2.313 189 N HA 0.282 5.022 4.740 0.000 0.000 0.207 189 N C -0.296 175.175 175.510 -0.065 0.000 1.141 189 N CA 0.443 53.540 53.050 0.078 0.000 0.830 189 N CB 0.956 39.546 38.487 0.171 0.000 1.008 189 N HN 0.313 nan 8.380 nan 0.000 0.481 190 G N -0.061 108.708 108.800 -0.051 0.000 2.325 190 G HA2 -0.158 3.802 3.960 0.000 0.000 0.248 190 G HA3 -0.158 3.802 3.960 0.000 0.000 0.248 190 G C 0.091 174.925 174.900 -0.110 0.000 1.108 190 G CA -0.125 44.877 45.100 -0.163 0.000 0.881 190 G HN 0.524 nan 8.290 nan 0.000 0.494 191 A N 0.578 123.370 122.820 -0.047 0.000 2.386 191 A HA 0.759 5.079 4.320 0.000 0.000 0.248 191 A C -0.133 177.207 177.584 -0.408 0.000 1.082 191 A CA -0.501 51.438 52.037 -0.164 0.000 0.789 191 A CB 0.721 19.662 19.000 -0.097 0.000 1.025 191 A HN 0.260 nan 8.150 nan 0.000 0.490 192 P HA 0.159 nan 4.420 nan 0.000 0.257 192 P C -0.446 176.670 177.300 -0.306 0.000 1.241 192 P CA 0.453 63.311 63.100 -0.403 0.000 0.816 192 P CB 0.253 31.725 31.700 -0.381 0.000 1.150 193 V N 1.053 120.764 119.914 -0.339 0.000 2.777 193 V HA 0.503 4.623 4.120 0.000 0.000 0.306 193 V C -0.426 175.544 176.094 -0.208 0.000 1.112 193 V CA -0.791 61.380 62.300 -0.216 0.000 0.917 193 V CB 2.327 34.091 31.823 -0.099 0.000 1.018 193 V HN 0.148 nan 8.190 nan 0.000 0.426 194 R N 3.298 123.625 120.500 -0.288 0.000 2.774 194 R HA 0.858 5.198 4.340 0.000 0.000 0.272 194 R C -1.522 174.510 176.300 -0.447 0.000 1.000 194 R CA -0.791 55.101 56.100 -0.347 0.000 0.906 194 R CB 1.504 31.564 30.300 -0.400 0.000 1.227 194 R HN 0.571 nan 8.270 nan 0.000 0.468 195 L N 1.503 122.433 121.223 -0.488 0.000 2.399 195 L HA 0.656 4.996 4.340 0.000 0.000 0.266 195 L C -0.980 175.523 176.870 -0.611 0.000 1.114 195 L CA -0.514 53.982 54.840 -0.573 0.000 0.804 195 L CB 0.930 42.548 42.059 -0.735 0.000 1.146 195 L HN 0.665 nan 8.230 nan 0.000 0.451 196 I N 5.288 125.501 120.570 -0.595 0.000 2.586 196 I HA 0.260 4.430 4.170 0.000 0.000 0.288 196 I C -1.194 174.609 176.117 -0.522 0.000 1.147 196 I CA -0.351 60.595 61.300 -0.590 0.000 1.047 196 I CB 1.942 39.517 38.000 -0.708 0.000 1.244 196 I HN 0.269 nan 8.210 nan 0.000 0.429 197 V N 8.495 128.052 119.914 -0.596 0.000 2.320 197 V HA 0.233 4.353 4.120 0.000 0.000 0.268 197 V C -1.317 174.323 176.094 -0.758 0.000 1.021 197 V CA -0.952 60.877 62.300 -0.786 0.000 0.813 197 V CB 1.476 32.692 31.823 -1.012 0.000 1.054 197 V HN 0.547 nan 8.190 nan 0.000 0.444 198 P HA -0.169 nan 4.420 nan 0.000 0.218 198 P C 1.261 178.398 177.300 -0.272 0.000 1.146 198 P CA 1.594 64.363 63.100 -0.551 0.000 0.813 198 P CB 0.140 31.139 31.700 -1.170 0.000 0.778 199 W N 0.497 121.567 121.300 -0.384 0.000 3.139 199 W HA 0.312 4.972 4.660 0.000 0.000 0.260 199 W C 0.324 176.748 176.519 -0.158 0.000 1.312 199 W CA -0.379 56.898 57.345 -0.113 0.000 1.606 199 W CB -0.422 29.018 29.460 -0.033 0.000 1.118 199 W HN -0.244 nan 8.180 nan 0.000 0.675 200 K N 0.266 120.266 120.400 -0.667 0.000 2.185 200 K HA 0.281 4.601 4.320 0.000 0.000 0.240 200 K C -0.940 175.289 176.600 -0.619 0.000 0.983 200 K CA -1.223 54.643 56.287 -0.702 0.000 0.873 200 K CB 1.189 33.188 32.500 -0.836 0.000 1.118 200 K HN -0.155 nan 8.250 nan 0.000 0.441 201 Y N 0.122 120.121 120.300 -0.502 0.000 2.597 201 Y HA -0.115 4.435 4.550 -0.000 0.000 0.336 201 Y C 1.879 177.397 175.900 -0.638 0.000 1.216 201 Y CA 0.066 57.865 58.100 -0.501 0.000 1.463 201 Y CB 0.529 38.731 38.460 -0.431 0.000 1.303 201 Y HN 0.924 nan 8.280 nan 0.000 0.576 202 G N 3.418 112.067 108.800 -0.252 0.000 2.507 202 G HA2 -0.367 3.593 3.960 0.000 0.000 0.221 202 G HA3 -0.367 3.593 3.960 0.000 0.000 0.221 202 G C 1.319 176.050 174.900 -0.282 0.000 1.119 202 G CA 1.162 46.096 45.100 -0.277 0.000 0.751 202 G HN 0.845 nan 8.290 nan 0.000 0.574 203 F N 0.765 120.557 119.950 -0.264 0.000 2.373 203 F HA 0.151 4.678 4.527 -0.000 0.000 0.300 203 F C 2.127 177.861 175.800 -0.109 0.000 1.080 203 F CA 1.028 58.874 58.000 -0.257 0.000 1.417 203 F CB -0.224 38.423 39.000 -0.588 0.000 1.070 203 F HN -0.073 nan 8.300 nan 0.000 0.546 204 K N 1.322 121.394 120.400 -0.546 0.000 2.217 204 K HA 0.084 4.404 4.320 0.000 0.000 0.202 204 K C 1.498 177.875 176.600 -0.371 0.000 1.051 204 K CA 0.853 56.883 56.287 -0.427 0.000 0.952 204 K CB -0.916 31.204 32.500 -0.633 0.000 0.736 204 K HN 0.390 nan 8.250 nan 0.000 0.453 205 G N 2.737 111.295 108.800 -0.404 0.000 3.102 205 G HA2 0.076 4.036 3.960 0.000 0.000 0.264 205 G HA3 0.076 4.036 3.960 0.000 0.000 0.264 205 G C 0.233 174.875 174.900 -0.430 0.000 0.788 205 G CA -0.366 44.462 45.100 -0.454 0.000 2.029 205 G HN 0.238 nan 8.290 nan 0.000 0.608 206 I N 0.227 120.562 120.570 -0.391 0.000 2.993 206 I HA 0.066 4.236 4.170 0.000 0.000 0.301 206 I C 0.354 176.218 176.117 -0.421 0.000 1.229 206 I CA 0.406 61.475 61.300 -0.385 0.000 1.435 206 I CB 0.510 38.417 38.000 -0.154 0.000 1.328 206 I HN 0.239 nan 8.210 nan 0.000 0.584 207 K N 4.338 124.450 120.400 -0.480 0.000 2.211 207 K HA 0.383 4.703 4.320 0.000 0.000 0.237 207 K C 0.203 176.707 176.600 -0.160 0.000 1.002 207 K CA -0.612 55.412 56.287 -0.438 0.000 0.885 207 K CB 1.491 33.489 32.500 -0.838 0.000 1.136 207 K HN 0.659 nan 8.250 nan 0.000 0.448 208 S N 0.561 116.218 115.700 -0.072 0.000 3.410 208 S HA -0.181 4.289 4.470 0.000 0.000 0.369 208 S C 0.196 175.046 174.600 0.417 0.000 0.961 208 S CA 0.188 58.489 58.200 0.169 0.000 1.248 208 S CB -1.802 61.643 63.200 0.409 0.000 0.914 208 S HN 0.394 nan 8.310 nan 0.000 0.497 209 I N 0.222 120.962 120.570 0.282 0.000 2.710 209 I HA 0.084 4.254 4.170 0.000 0.000 0.286 209 I C 1.325 177.762 176.117 0.534 0.000 1.181 209 I CA 0.386 61.893 61.300 0.346 0.000 1.430 209 I CB 0.743 38.894 38.000 0.252 0.000 1.367 209 I HN 0.248 nan 8.210 nan 0.000 0.577 210 V N 4.190 124.308 119.914 0.340 0.000 3.451 210 V HA 0.203 4.323 4.120 0.000 0.000 0.288 210 V C 0.089 176.246 176.094 0.105 0.000 1.502 210 V CA 0.495 62.888 62.300 0.154 0.000 1.026 210 V CB 0.809 32.591 31.823 -0.068 0.000 0.840 210 V HN 0.808 nan 8.190 nan 0.000 0.437 211 S N 0.296 116.086 115.700 0.149 0.000 2.562 211 S HA 0.662 5.132 4.470 0.000 0.000 0.274 211 S C -1.379 173.268 174.600 0.079 0.000 1.160 211 S CA -0.516 57.740 58.200 0.094 0.000 0.933 211 S CB 1.549 64.783 63.200 0.057 0.000 1.100 211 S HN 0.203 nan 8.310 nan 0.000 0.468 212 I N 3.740 124.318 120.570 0.014 0.000 2.447 212 I HA 0.504 4.674 4.170 0.000 0.000 0.287 212 I C -0.538 175.505 176.117 -0.122 0.000 1.023 212 I CA -0.605 60.614 61.300 -0.136 0.000 1.083 212 I CB 2.094 40.033 38.000 -0.102 0.000 1.245 212 I HN 0.589 nan 8.210 nan 0.000 0.434 213 K N 6.971 127.268 120.400 -0.171 0.000 2.426 213 K HA 0.500 4.820 4.320 0.000 0.000 0.254 213 K C -1.470 175.077 176.600 -0.088 0.000 0.936 213 K CA -0.678 55.554 56.287 -0.091 0.000 0.801 213 K CB 1.650 34.120 32.500 -0.051 0.000 1.139 213 K HN 0.431 nan 8.250 nan 0.000 0.424 214 L N 4.508 125.706 121.223 -0.042 0.000 2.319 214 L HA 0.318 4.658 4.340 0.000 0.000 0.280 214 L C 0.494 177.376 176.870 0.020 0.000 1.099 214 L CA 0.136 54.971 54.840 -0.007 0.000 0.828 214 L CB 0.636 42.699 42.059 0.005 0.000 1.150 214 L HN 0.953 nan 8.230 nan 0.000 0.442 215 T N 0.360 114.949 114.554 0.059 0.000 2.887 215 T HA 0.557 4.907 4.350 0.000 0.000 0.292 215 T C 0.907 175.680 174.700 0.121 0.000 1.087 215 T CA -0.836 61.305 62.100 0.069 0.000 1.009 215 T CB 2.036 70.933 68.868 0.049 0.000 1.203 215 T HN 0.531 nan 8.240 nan 0.000 0.518 216 R N -0.199 120.358 120.500 0.096 0.000 2.140 216 R HA 0.257 4.597 4.340 0.000 0.000 0.213 216 R C 0.464 176.869 176.300 0.174 0.000 1.059 216 R CA 0.347 56.517 56.100 0.116 0.000 1.000 216 R CB 0.171 30.508 30.300 0.062 0.000 0.910 216 R HN 0.580 nan 8.270 nan 0.000 0.455 217 E N 1.124 121.372 120.200 0.080 0.000 2.243 217 E HA 0.181 4.531 4.350 0.000 0.000 0.260 217 E C -0.717 175.630 176.600 -0.421 0.000 0.985 217 E CA -0.929 55.436 56.400 -0.058 0.000 0.858 217 E CB 1.231 30.878 29.700 -0.089 0.000 1.210 217 E HN -0.018 nan 8.360 nan 0.000 0.411 218 R N 2.577 122.559 120.500 -0.864 0.000 2.421 218 R HA 0.117 4.457 4.340 0.000 0.000 0.305 218 R C -1.942 174.020 176.300 -0.563 0.000 1.039 218 R CA -0.861 54.438 56.100 -1.335 0.000 1.003 218 R CB 0.055 29.633 30.300 -1.204 0.000 0.959 218 R HN 0.239 nan 8.270 nan 0.000 0.427 219 P HA 0.257 nan 4.420 nan 0.000 0.276 219 P C -2.665 174.630 177.300 -0.008 0.000 1.261 219 P CA -1.382 61.664 63.100 -0.091 0.000 0.800 219 P CB 0.494 32.202 31.700 0.013 0.000 1.066 220 P HA 0.193 nan 4.420 nan 0.000 0.277 220 P C -0.688 176.652 177.300 0.068 0.000 1.240 220 P CA 0.016 63.129 63.100 0.022 0.000 0.798 220 P CB 0.578 32.266 31.700 -0.020 0.000 0.979 221 T N 1.567 116.163 114.554 0.070 0.000 2.786 221 T HA 0.196 4.546 4.350 0.000 0.000 0.283 221 T C 1.425 176.081 174.700 -0.074 0.000 0.992 221 T CA -0.084 62.049 62.100 0.055 0.000 0.954 221 T CB 0.820 69.777 68.868 0.147 0.000 0.934 221 T HN 0.312 nan 8.240 nan 0.000 0.440 222 T N 2.402 116.812 114.554 -0.240 0.000 2.592 222 T HA -0.184 4.166 4.350 0.000 0.000 0.267 222 T C 1.484 175.889 174.700 -0.492 0.000 1.060 222 T CA 1.859 63.666 62.100 -0.489 0.000 1.167 222 T CB -0.278 67.997 68.868 -0.988 0.000 0.863 222 T HN 0.702 nan 8.240 nan 0.000 0.431 223 W N 2.065 123.105 121.300 -0.434 0.000 2.374 223 W HA 0.003 4.663 4.660 -0.000 0.000 0.288 223 W C 2.593 179.003 176.519 -0.182 0.000 1.218 223 W CA 0.621 57.699 57.345 -0.445 0.000 1.245 223 W CB -0.483 28.421 29.460 -0.925 0.000 1.126 223 W HN 0.334 nan 8.180 nan 0.000 0.545 224 N N 0.449 119.194 118.700 0.075 0.000 2.142 224 N HA -0.157 4.583 4.740 0.000 0.000 0.186 224 N C 1.574 177.102 175.510 0.030 0.000 1.023 224 N CA 1.296 54.414 53.050 0.113 0.000 0.852 224 N CB -0.223 38.349 38.487 0.141 0.000 0.998 224 N HN 0.071 nan 8.380 nan 0.000 0.424 225 L N 1.719 122.913 121.223 -0.048 0.000 2.017 225 L HA -0.042 4.298 4.340 0.000 0.000 0.208 225 L C 2.671 179.481 176.870 -0.099 0.000 1.073 225 L CA 1.727 56.517 54.840 -0.083 0.000 0.745 225 L CB -1.282 40.699 42.059 -0.130 0.000 0.894 225 L HN 0.177 nan 8.230 nan 0.000 0.432 226 A N -1.140 121.576 122.820 -0.173 0.000 2.024 226 A HA 0.198 4.518 4.320 0.000 0.000 0.220 226 A C 1.306 178.868 177.584 -0.035 0.000 1.164 226 A CA 1.509 53.436 52.037 -0.182 0.000 0.643 226 A CB -0.555 18.191 19.000 -0.425 0.000 0.806 226 A HN 0.417 nan 8.150 nan 0.000 0.451 227 A N -1.841 121.013 122.820 0.055 0.000 3.330 227 A HA 0.563 4.883 4.320 0.000 0.000 0.256 227 A C -1.842 175.748 177.584 0.010 0.000 1.185 227 A CA -0.442 51.631 52.037 0.060 0.000 0.940 227 A CB 0.091 19.175 19.000 0.141 0.000 1.397 227 A HN 0.045 nan 8.150 nan 0.000 0.678 228 P HA -0.214 nan 4.420 nan 0.000 0.219 228 P C 0.854 178.119 177.300 -0.059 0.000 1.144 228 P CA 1.873 64.967 63.100 -0.009 0.000 0.806 228 P CB 0.146 31.839 31.700 -0.012 0.000 0.771 229 D N -1.545 118.787 120.400 -0.114 0.000 2.339 229 D HA -0.035 4.605 4.640 0.000 0.000 0.217 229 D C 1.013 177.122 176.300 -0.318 0.000 1.050 229 D CA 0.520 54.419 54.000 -0.168 0.000 0.856 229 D CB -0.020 40.693 40.800 -0.144 0.000 0.922 229 D HN 0.290 nan 8.370 nan 0.000 0.518 230 E N -0.953 118.975 120.200 -0.453 0.000 2.489 230 E HA 0.077 4.427 4.350 0.000 0.000 0.208 230 E C -0.536 175.536 176.600 -0.879 0.000 0.814 230 E CA -0.068 55.803 56.400 -0.882 0.000 1.348 230 E CB 0.575 29.522 29.700 -1.255 0.000 1.334 230 E HN 0.118 nan 8.360 nan 0.000 0.672 231 Y N 1.026 121.260 120.300 -0.110 0.000 2.328 231 Y HA 0.578 5.128 4.550 0.000 0.000 0.333 231 Y C 0.642 176.583 175.900 0.069 0.000 0.958 231 Y CA -1.023 57.028 58.100 -0.081 0.000 1.167 231 Y CB 1.648 39.904 38.460 -0.340 0.000 1.151 231 Y HN -0.081 nan 8.280 nan 0.000 0.470 232 G N 1.200 110.188 108.800 0.314 0.000 2.557 232 G HA2 0.198 4.158 3.960 0.000 0.000 0.292 232 G HA3 0.198 4.158 3.960 0.000 0.000 0.292 232 G C 0.112 175.215 174.900 0.338 0.000 1.237 232 G CA -0.457 44.817 45.100 0.290 0.000 0.978 232 G HN 0.684 nan 8.290 nan 0.000 0.498 233 F N -0.757 119.261 119.950 0.113 0.000 2.234 233 F HA 0.088 4.615 4.527 -0.000 0.000 0.296 233 F C 2.066 177.804 175.800 -0.103 0.000 1.089 233 F CA 1.148 59.136 58.000 -0.021 0.000 1.343 233 F CB 0.100 38.986 39.000 -0.189 0.000 1.040 233 F HN 0.405 nan 8.300 nan 0.000 0.498 234 Y N 0.793 121.227 120.300 0.223 0.000 2.206 234 Y HA 0.275 4.825 4.550 0.000 0.000 0.292 234 Y C 1.979 177.826 175.900 -0.089 0.000 1.123 234 Y CA 0.786 58.930 58.100 0.074 0.000 1.142 234 Y CB -1.116 37.431 38.460 0.145 0.000 1.006 234 Y HN 0.052 nan 8.280 nan 0.000 0.518 235 A N 1.087 124.003 122.820 0.161 0.000 2.704 235 A HA -0.241 4.079 4.320 0.000 0.000 0.299 235 A C -0.254 177.204 177.584 -0.210 0.000 1.507 235 A CA 0.474 52.571 52.037 0.100 0.000 0.776 235 A CB -2.417 16.583 19.000 -0.000 0.000 1.027 235 A HN 0.463 nan 8.150 nan 0.000 0.475 236 N N -0.349 118.251 118.700 -0.167 0.000 2.518 236 N HA 0.333 5.073 4.740 0.000 0.000 0.266 236 N C 0.304 175.497 175.510 -0.529 0.000 1.196 236 N CA -0.018 52.879 53.050 -0.256 0.000 0.947 236 N CB 1.009 39.418 38.487 -0.129 0.000 1.098 236 N HN 0.264 nan 8.380 nan 0.000 0.450 237 V N 2.938 122.459 119.914 -0.654 0.000 2.485 237 V HA 0.022 4.142 4.120 0.000 0.000 0.287 237 V C 0.615 176.465 176.094 -0.407 0.000 1.022 237 V CA 0.210 62.043 62.300 -0.778 0.000 1.067 237 V CB -0.338 31.212 31.823 -0.454 0.000 0.967 237 V HN 0.635 nan 8.190 nan 0.000 0.479 238 N N 7.134 125.702 118.700 -0.220 0.000 2.572 238 N HA 0.293 5.033 4.740 0.000 0.000 0.287 238 N C -1.974 173.462 175.510 -0.123 0.000 1.136 238 N CA -1.380 51.552 53.050 -0.197 0.000 0.900 238 N CB 2.921 41.297 38.487 -0.185 0.000 1.484 238 N HN 0.232 nan 8.380 nan 0.000 0.526 239 P HA -0.044 nan 4.420 nan 0.000 0.230 239 P C 0.410 177.484 177.300 -0.376 0.000 1.158 239 P CA 0.896 63.791 63.100 -0.340 0.000 0.769 239 P CB 0.158 31.572 31.700 -0.477 0.000 0.807 240 Y N -0.623 119.674 120.300 -0.005 0.000 2.510 240 Y HA 0.153 4.703 4.550 0.000 0.000 0.273 240 Y C 1.499 177.397 175.900 -0.004 0.000 1.119 240 Y CA -0.118 57.978 58.100 -0.007 0.000 1.286 240 Y CB -0.224 38.221 38.460 -0.025 0.000 1.061 240 Y HN -0.225 nan 8.280 nan 0.000 0.542 241 V N 1.893 121.862 119.914 0.092 0.000 2.293 241 V HA 0.341 4.461 4.120 0.000 0.000 0.275 241 V C -0.788 175.330 176.094 0.039 0.000 1.021 241 V CA -0.793 61.544 62.300 0.062 0.000 0.815 241 V CB 0.125 31.980 31.823 0.054 0.000 1.025 241 V HN 0.000 nan 8.190 nan 0.000 0.448 242 D N 3.954 124.362 120.400 0.013 0.000 2.344 242 D HA 0.217 4.857 4.640 0.000 0.000 0.244 242 D C 0.011 176.249 176.300 -0.104 0.000 1.134 242 D CA 0.139 54.129 54.000 -0.017 0.000 0.930 242 D CB 0.540 41.337 40.800 -0.005 0.000 1.175 242 D HN 0.700 nan 8.370 nan 0.000 0.437 243 H N 1.200 120.072 119.070 -0.330 0.000 2.525 243 H HA 0.128 4.684 4.556 0.000 0.000 0.339 243 H C -1.783 173.253 175.328 -0.487 0.000 1.109 243 H CA -1.688 54.014 56.048 -0.577 0.000 1.352 243 H CB 1.500 30.557 29.762 -1.174 0.000 1.461 243 H HN 0.032 nan 8.280 nan 0.000 0.533 244 P HA -0.126 nan 4.420 nan 0.000 0.217 244 P C 0.899 178.106 177.300 -0.154 0.000 1.148 244 P CA 1.685 64.555 63.100 -0.385 0.000 0.834 244 P CB 0.225 31.642 31.700 -0.472 0.000 0.783 245 R N -3.070 117.425 120.500 -0.009 0.000 2.334 245 R HA 0.154 4.494 4.340 0.000 0.000 0.212 245 R C -0.167 176.298 176.300 0.275 0.000 0.897 245 R CA 0.139 56.324 56.100 0.141 0.000 1.056 245 R CB 0.204 30.658 30.300 0.257 0.000 1.046 245 R HN 0.347 nan 8.270 nan 0.000 0.513 246 W N -2.275 119.125 121.300 0.166 0.000 3.275 246 W HA 0.351 5.011 4.660 0.000 0.000 0.306 246 W C -1.140 175.413 176.519 0.056 0.000 1.259 246 W CA -1.257 56.122 57.345 0.057 0.000 1.194 246 W CB 0.245 29.695 29.460 -0.017 0.000 1.375 246 W HN -0.317 nan 8.180 nan 0.000 0.564 247 S N 1.373 117.257 115.700 0.306 0.000 2.531 247 S HA 0.103 4.573 4.470 0.000 0.000 0.279 247 S C 0.495 175.252 174.600 0.261 0.000 1.305 247 S CA 0.051 58.370 58.200 0.199 0.000 1.058 247 S CB 0.835 64.120 63.200 0.143 0.000 0.899 247 S HN 0.549 nan 8.310 nan 0.000 0.493 248 Q N 3.338 123.235 119.800 0.161 0.000 2.247 248 Q HA 0.219 4.559 4.340 0.000 0.000 0.204 248 Q C 1.845 177.891 176.000 0.077 0.000 0.872 248 Q CA 0.419 56.318 55.803 0.159 0.000 0.951 248 Q CB 0.162 28.986 28.738 0.144 0.000 1.099 248 Q HN 0.845 nan 8.270 nan 0.000 0.501 249 A N 0.690 123.539 122.820 0.047 0.000 1.902 249 A HA -0.074 4.246 4.320 0.000 0.000 0.217 249 A C 1.489 179.072 177.584 -0.003 0.000 1.181 249 A CA 1.715 53.744 52.037 -0.013 0.000 0.623 249 A CB -0.037 18.968 19.000 0.008 0.000 0.818 249 A HN 0.279 nan 8.150 nan 0.000 0.443 250 T N -1.077 113.500 114.554 0.039 0.000 2.930 250 T HA 0.539 4.889 4.350 0.000 0.000 0.290 250 T C -1.144 173.593 174.700 0.062 0.000 1.052 250 T CA -0.281 61.843 62.100 0.040 0.000 1.017 250 T CB 1.323 70.214 68.868 0.039 0.000 1.137 250 T HN 0.555 nan 8.240 nan 0.000 0.511 251 E N 1.460 121.701 120.200 0.069 0.000 2.393 251 E HA 0.484 4.834 4.350 0.000 0.000 0.273 251 E C -1.102 175.570 176.600 0.121 0.000 0.918 251 E CA -1.184 55.271 56.400 0.092 0.000 0.773 251 E CB 1.772 31.532 29.700 0.100 0.000 1.275 251 E HN 0.481 nan 8.360 nan 0.000 0.451 252 R N 1.972 122.559 120.500 0.146 0.000 2.198 252 R HA 0.250 4.590 4.340 0.000 0.000 0.339 252 R C -1.223 175.207 176.300 0.218 0.000 1.020 252 R CA -0.536 55.658 56.100 0.157 0.000 0.864 252 R CB 0.407 30.784 30.300 0.129 0.000 1.105 252 R HN 0.508 nan 8.270 nan 0.000 0.463 253 F N 6.564 126.554 119.950 0.066 0.000 2.445 253 F HA 0.271 4.798 4.527 0.000 0.000 0.359 253 F C -0.098 175.720 175.800 0.029 0.000 1.101 253 F CA -0.874 57.166 58.000 0.067 0.000 1.177 253 F CB 0.607 39.630 39.000 0.038 0.000 1.110 253 F HN 0.376 nan 8.300 nan 0.000 0.522 254 I N 7.565 127.716 120.570 -0.698 0.000 2.293 254 I HA 0.150 4.320 4.170 0.000 0.000 0.299 254 I C 0.954 176.565 176.117 -0.843 0.000 1.153 254 I CA 0.171 61.081 61.300 -0.650 0.000 1.302 254 I CB -0.798 36.882 38.000 -0.534 0.000 1.460 254 I HN 0.755 nan 8.210 nan 0.000 0.552 255 G N 4.964 113.473 108.800 -0.485 0.000 3.022 255 G HA2 0.361 4.321 3.960 0.000 0.000 0.157 255 G HA3 0.361 4.321 3.960 0.000 0.000 0.157 255 G C -0.282 174.539 174.900 -0.131 0.000 1.468 255 G CA -0.224 44.760 45.100 -0.193 0.000 1.058 255 G HN 0.540 nan 8.290 nan 0.000 0.581 256 S N -0.499 115.179 115.700 -0.037 0.000 2.429 256 S HA 0.634 5.104 4.470 0.000 0.000 0.302 256 S C 0.387 174.957 174.600 -0.050 0.000 1.115 256 S CA 0.196 58.367 58.200 -0.049 0.000 1.095 256 S CB 0.711 63.901 63.200 -0.016 0.000 0.987 256 S HN 2.286 nan 8.310 nan 0.000 0.474 265 Q N 2.512 122.347 119.800 0.058 0.000 2.421 265 Q HA 0.693 5.033 4.340 0.000 0.000 0.280 265 Q C -2.683 173.332 176.000 0.025 0.000 1.085 265 Q CA -2.217 53.602 55.803 0.027 0.000 0.807 265 Q CB 3.421 32.161 28.738 0.004 0.000 1.405 265 Q HN 0.121 nan 8.270 nan 0.000 0.419 266 P HA 0.006 nan 4.420 nan 0.000 0.271 266 P C -0.553 176.740 177.300 -0.011 0.000 1.216 266 P CA 0.077 63.174 63.100 -0.004 0.000 0.771 266 P CB 0.811 32.504 31.700 -0.012 0.000 0.864 267 T N 4.312 118.854 114.554 -0.019 0.000 2.870 267 T HA 0.243 4.593 4.350 0.000 0.000 0.300 267 T C 0.577 175.239 174.700 -0.064 0.000 0.989 267 T CA -0.055 62.033 62.100 -0.021 0.000 1.139 267 T CB -0.098 68.766 68.868 -0.008 0.000 0.920 267 T HN 0.200 nan 8.240 nan 0.000 0.537 268 L N 3.336 124.534 121.223 -0.041 0.000 2.357 268 L HA 0.424 4.764 4.340 0.000 0.000 0.273 268 L C 0.293 177.136 176.870 -0.046 0.000 1.080 268 L CA -1.255 53.560 54.840 -0.042 0.000 0.803 268 L CB 0.552 42.594 42.059 -0.029 0.000 1.174 268 L HN 0.387 nan 8.230 nan 0.000 0.443 269 L N 3.681 124.886 121.223 -0.031 0.000 2.540 269 L HA 0.045 4.385 4.340 0.000 0.000 0.276 269 L C 0.045 176.971 176.870 0.093 0.000 1.212 269 L CA 0.556 55.366 54.840 -0.050 0.000 0.893 269 L CB -0.779 41.312 42.059 0.054 0.000 1.138 269 L HN 0.508 nan 8.230 nan 0.000 0.491 270 F N 3.401 123.370 119.950 0.030 0.000 3.048 270 F HA -0.296 4.231 4.527 -0.000 0.000 0.287 270 F C 1.402 177.297 175.800 0.158 0.000 0.796 270 F CA 1.022 59.085 58.000 0.104 0.000 1.111 270 F CB -2.209 36.868 39.000 0.128 0.000 1.320 270 F HN 0.883 nan 8.300 nan 0.000 0.430 271 N N -0.428 118.373 118.700 0.169 0.000 2.782 271 N HA -0.162 4.578 4.740 0.000 0.000 0.251 271 N C 1.025 176.562 175.510 0.045 0.000 1.101 271 N CA 1.987 55.119 53.050 0.137 0.000 0.764 271 N CB -1.219 37.392 38.487 0.207 0.000 1.122 271 N HN 1.571 nan 8.380 nan 0.000 0.561 272 G N -2.080 106.719 108.800 -0.002 0.000 2.175 272 G HA2 -0.329 3.631 3.960 0.000 0.000 0.244 272 G HA3 -0.329 3.631 3.960 0.000 0.000 0.244 272 G C 0.148 174.838 174.900 -0.351 0.000 0.982 272 G CA 0.344 45.316 45.100 -0.212 0.000 0.641 272 G HN 0.472 nan 8.290 nan 0.000 0.527 273 Y N 0.182 120.550 120.300 0.112 0.000 2.734 273 Y HA 0.609 5.159 4.550 -0.000 0.000 0.278 273 Y C 2.172 178.042 175.900 -0.050 0.000 1.108 273 Y CA 0.324 58.446 58.100 0.038 0.000 1.211 273 Y CB -0.043 38.414 38.460 -0.006 0.000 1.182 273 Y HN 0.306 nan 8.280 nan 0.000 0.547 274 A N 0.315 123.212 122.820 0.128 0.000 1.873 274 A HA -0.255 4.065 4.320 0.000 0.000 0.218 274 A C 1.929 179.464 177.584 -0.081 0.000 1.193 274 A CA 2.431 54.490 52.037 0.037 0.000 0.629 274 A CB -0.493 18.641 19.000 0.222 0.000 0.826 274 A HN 0.401 nan 8.150 nan 0.000 0.447 275 D N -0.587 119.812 120.400 -0.003 0.000 2.203 275 D HA -0.184 4.456 4.640 0.000 0.000 0.199 275 D C 1.953 178.234 176.300 -0.031 0.000 0.997 275 D CA 1.705 55.699 54.000 -0.010 0.000 0.863 275 D CB -0.329 40.484 40.800 0.020 0.000 0.928 275 D HN 0.720 nan 8.370 nan 0.000 0.458 276 Q N -0.771 119.014 119.800 -0.025 0.000 2.396 276 Q HA 0.108 4.448 4.340 0.000 0.000 0.209 276 Q C 1.524 177.458 176.000 -0.110 0.000 0.906 276 Q CA 0.148 55.952 55.803 0.001 0.000 0.927 276 Q CB 1.209 30.028 28.738 0.135 0.000 1.069 276 Q HN 0.121 nan 8.270 nan 0.000 0.523 277 V N -1.060 118.616 119.914 -0.397 0.000 3.480 277 V HA 0.153 4.273 4.120 0.000 0.000 0.263 277 V C 1.801 177.500 176.094 -0.657 0.000 1.442 277 V CA 0.802 62.670 62.300 -0.721 0.000 1.053 277 V CB 0.342 31.329 31.823 -1.393 0.000 0.846 277 V HN 0.225 nan 8.190 nan 0.000 0.440 278 A N 1.066 123.525 122.820 -0.603 0.000 1.896 278 A HA -0.354 3.966 4.320 0.000 0.000 0.220 278 A C 2.510 179.974 177.584 -0.200 0.000 1.206 278 A CA 2.872 54.676 52.037 -0.388 0.000 0.647 278 A CB -1.060 17.850 19.000 -0.150 0.000 0.828 278 A HN 0.634 nan 8.150 nan 0.000 0.455 279 S N -0.377 115.208 115.700 -0.191 0.000 2.400 279 S HA -0.211 4.259 4.470 0.000 0.000 0.234 279 S C 1.878 176.358 174.600 -0.201 0.000 1.049 279 S CA 1.813 59.922 58.200 -0.150 0.000 1.039 279 S CB -0.641 62.476 63.200 -0.138 0.000 0.856 279 S HN 0.501 nan 8.310 nan 0.000 0.465 280 L N -0.986 120.024 121.223 -0.354 0.000 2.265 280 L HA -0.039 4.301 4.340 0.000 0.000 0.215 280 L C 1.497 178.015 176.870 -0.587 0.000 1.117 280 L CA 1.190 55.716 54.840 -0.524 0.000 0.782 280 L CB -0.282 41.292 42.059 -0.808 0.000 0.914 280 L HN 0.468 nan 8.230 nan 0.000 0.441 281 Y N -2.143 118.124 120.300 -0.054 0.000 2.453 281 Y HA 0.231 4.781 4.550 -0.000 0.000 0.247 281 Y C 1.063 176.964 175.900 0.003 0.000 1.124 281 Y CA -0.842 57.253 58.100 -0.010 0.000 1.243 281 Y CB 0.063 38.563 38.460 0.066 0.000 1.213 281 Y HN -0.097 nan 8.280 nan 0.000 0.523 282 R N 0.939 121.492 120.500 0.088 0.000 2.502 282 R HA 0.232 4.572 4.340 0.000 0.000 0.292 282 R C 1.196 177.522 176.300 0.043 0.000 0.998 282 R CA 1.392 57.531 56.100 0.065 0.000 1.056 282 R CB -0.167 30.148 30.300 0.024 0.000 0.939 282 R HN 0.636 nan 8.270 nan 0.000 0.411 283 G N 3.142 111.970 108.800 0.047 0.000 2.225 283 G HA2 -0.283 3.677 3.960 0.000 0.000 0.254 283 G HA3 -0.283 3.677 3.960 0.000 0.000 0.254 283 G C 0.077 174.998 174.900 0.036 0.000 0.988 283 G CA 0.075 45.194 45.100 0.032 0.000 0.625 283 G HN 0.475 nan 8.290 nan 0.000 0.527 284 L N 0.775 122.027 121.223 0.048 0.000 2.360 284 L HA 0.587 4.927 4.340 0.000 0.000 0.271 284 L C 1.385 178.276 176.870 0.035 0.000 1.057 284 L CA -0.209 54.658 54.840 0.045 0.000 0.803 284 L CB 1.247 43.338 42.059 0.053 0.000 1.207 284 L HN 0.295 nan 8.230 nan 0.000 0.445 285 D N 0.747 121.164 120.400 0.029 0.000 2.431 285 D HA 0.215 4.855 4.640 0.000 0.000 0.235 285 D C 0.455 176.760 176.300 0.009 0.000 0.980 285 D CA -0.048 53.966 54.000 0.023 0.000 0.912 285 D CB 0.166 40.987 40.800 0.035 0.000 1.056 285 D HN 0.343 nan 8.370 nan 0.000 0.494 286 L N 0.000 121.238 121.223 0.025 0.000 2.949 286 L HA 0.000 4.340 4.340 0.000 0.000 0.249 286 L CA 0.000 54.897 54.840 0.094 0.000 0.813 286 L CB 0.000 41.976 42.059 -0.138 0.000 0.961 286 L HN 0.000 nan 8.230 nan 0.000 0.502