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 1mpp_1_A DATA FIRST_RESID -1 DATA SEQUENCE GXSVDTPGLY DFLEEYAIPV SIGTPGQDFY LLFDTGSSDT WVPHKGcDSE DATA SEQUENCE GcVGKRFFDP SSSSTFKETD YNLNITYGTG GANGIYFRDS ITVGGATVKQ DATA SEQUENCE QTLAYVDNVS XGPTAELFLD GIFGAAYPDN TADTYNTVHV NLYKQGLISS DATA SEQUENCE PVFSVYMNTN DXGGGQVVFG GVNNTLLGGD IQYTDVLGYF FWDAPVTGVK DATA SEQUENCE IDGSDASFDG AQAFTIDTGT NFFIAPSSFA EKVVKAPDAT ESQXQGYTVP DATA SEQUENCE cSKYQDKTTF SLVLDTIDVS VPISKMLLPS GETcMFIVLP DGGXXXXXNQ DATA SEQUENCE FIVGNLFLRF FVNVYDFGKN RIGFAPLASG YEND VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -1 G C 0.000 174.969 174.900 0.115 0.000 0.946 -1 G CA 0.000 45.152 45.100 0.087 0.000 0.502 2 V N 2.697 122.726 119.914 0.193 0.000 2.531 2 V HA 0.691 4.811 4.120 0.000 0.000 0.301 2 V C -1.024 175.225 176.094 0.257 0.000 1.034 2 V CA -0.241 62.178 62.300 0.200 0.000 0.865 2 V CB 1.484 33.415 31.823 0.181 0.000 0.995 2 V HN 1.106 nan 8.190 nan 0.000 0.424 3 D N 2.203 122.705 120.400 0.170 0.000 2.457 3 D HA 0.716 5.356 4.640 0.000 0.000 0.240 3 D C -0.586 175.780 176.300 0.111 0.000 1.041 3 D CA -0.566 53.516 54.000 0.136 0.000 0.861 3 D CB 2.380 43.224 40.800 0.073 0.000 1.394 3 D HN 0.463 nan 8.370 nan 0.000 0.473 4 T N -0.014 114.588 114.554 0.079 0.000 2.900 4 T HA 0.550 4.900 4.350 0.000 0.000 0.303 4 T C -2.882 171.806 174.700 -0.020 0.000 1.142 4 T CA -2.083 60.039 62.100 0.036 0.000 1.007 4 T CB 1.406 70.308 68.868 0.056 0.000 1.156 4 T HN 0.256 nan 8.240 nan 0.000 0.490 5 P HA 0.347 nan 4.420 nan 0.000 0.268 5 P C -0.468 176.744 177.300 -0.147 0.000 1.205 5 P CA -0.039 63.035 63.100 -0.045 0.000 0.771 5 P CB 0.400 32.095 31.700 -0.009 0.000 0.858 6 G N 3.196 111.873 108.800 -0.204 0.000 2.671 6 G HA2 0.555 4.515 3.960 0.000 0.000 0.318 6 G HA3 0.555 4.515 3.960 0.000 0.000 0.318 6 G C -0.879 173.757 174.900 -0.439 0.000 1.250 6 G CA -0.463 44.325 45.100 -0.520 0.000 1.028 6 G HN 0.322 nan 8.290 nan 0.000 0.501 7 L N 1.711 122.642 121.223 -0.487 0.000 2.309 7 L HA 0.427 4.767 4.340 0.000 0.000 0.282 7 L C -0.575 176.142 176.870 -0.255 0.000 1.036 7 L CA -1.279 53.401 54.840 -0.265 0.000 0.806 7 L CB 1.889 43.806 42.059 -0.236 0.000 1.220 7 L HN 0.477 nan 8.230 nan 0.000 0.429 8 Y N 1.823 121.960 120.300 -0.273 0.000 2.313 8 Y HA 0.158 4.709 4.550 0.001 0.000 0.332 8 Y C 0.031 175.605 175.900 -0.543 0.000 1.071 8 Y CA -0.420 57.459 58.100 -0.369 0.000 1.169 8 Y CB 1.061 39.207 38.460 -0.523 0.000 1.192 8 Y HN 0.482 nan 8.280 nan 0.000 0.487 9 D N 5.445 125.328 120.400 -0.861 0.000 2.411 9 D HA 0.077 4.717 4.640 0.000 0.000 0.225 9 D C -0.629 175.333 176.300 -0.564 0.000 1.156 9 D CA -0.220 53.442 54.000 -0.563 0.000 0.874 9 D CB -0.126 40.422 40.800 -0.420 0.000 1.034 9 D HN 0.412 nan 8.370 nan 0.000 0.502 10 F N 3.891 123.823 119.950 -0.030 0.000 2.763 10 F HA 0.093 4.620 4.527 0.000 0.000 0.309 10 F C 1.883 177.690 175.800 0.011 0.000 1.267 10 F CA -0.166 57.886 58.000 0.086 0.000 1.417 10 F CB -0.497 38.559 39.000 0.094 0.000 1.223 10 F HN 0.388 nan 8.300 nan 0.000 0.539 11 L N 0.456 121.623 121.223 -0.094 0.000 2.740 11 L HA -0.332 4.008 4.340 0.000 0.000 0.229 11 L C 0.776 177.568 176.870 -0.130 0.000 1.184 11 L CA 1.133 55.911 54.840 -0.103 0.000 0.806 11 L CB -1.001 40.962 42.059 -0.160 0.000 0.929 11 L HN 0.451 nan 8.230 nan 0.000 0.453 12 E N -0.172 119.921 120.200 -0.179 0.000 2.252 12 E HA -0.194 4.156 4.350 0.000 0.000 0.218 12 E C -0.061 176.339 176.600 -0.334 0.000 1.253 12 E CA 0.417 56.702 56.400 -0.192 0.000 0.705 12 E CB -0.803 28.891 29.700 -0.010 0.000 1.172 12 E HN 0.483 nan 8.360 nan 0.000 0.369 13 E N -0.352 119.488 120.200 -0.601 0.000 2.410 13 E HA 0.461 4.811 4.350 0.000 0.000 0.269 13 E C -1.179 175.100 176.600 -0.535 0.000 0.937 13 E CA -0.884 55.280 56.400 -0.393 0.000 0.793 13 E CB 1.389 30.939 29.700 -0.251 0.000 1.314 13 E HN 0.168 nan 8.360 nan 0.000 0.447 14 Y N 0.161 120.256 120.300 -0.341 0.000 2.429 14 Y HA 0.625 5.175 4.550 0.000 0.000 0.342 14 Y C -1.087 174.734 175.900 -0.132 0.000 1.004 14 Y CA -0.637 57.309 58.100 -0.257 0.000 1.075 14 Y CB 1.559 39.972 38.460 -0.080 0.000 1.214 14 Y HN 0.560 nan 8.280 nan 0.000 0.455 15 A N 6.072 128.603 122.820 -0.480 0.000 2.423 15 A HA 0.822 5.142 4.320 0.000 0.000 0.304 15 A C -1.485 175.858 177.584 -0.402 0.000 1.104 15 A CA -0.763 51.085 52.037 -0.314 0.000 0.757 15 A CB 1.077 19.972 19.000 -0.175 0.000 1.313 15 A HN 0.863 nan 8.150 nan 0.000 0.423 16 I N -0.881 119.588 120.570 -0.169 0.000 2.545 16 I HA 0.734 4.904 4.170 0.000 0.000 0.292 16 I C -2.869 173.233 176.117 -0.026 0.000 1.040 16 I CA -2.636 58.575 61.300 -0.149 0.000 1.068 16 I CB 2.776 40.631 38.000 -0.243 0.000 1.251 16 I HN 0.323 nan 8.210 nan 0.000 0.424 17 P HA 0.376 nan 4.420 nan 0.000 0.282 17 P C -0.776 176.436 177.300 -0.147 0.000 1.249 17 P CA -0.264 62.679 63.100 -0.261 0.000 0.806 17 P CB 1.947 33.473 31.700 -0.291 0.000 0.984 18 V N -0.955 118.899 119.914 -0.100 0.000 3.181 18 V HA 0.807 4.928 4.120 0.000 0.000 0.308 18 V C -0.794 175.331 176.094 0.050 0.000 1.214 18 V CA -0.871 61.428 62.300 -0.002 0.000 1.053 18 V CB 1.875 33.749 31.823 0.085 0.000 1.069 18 V HN 0.467 nan 8.190 nan 0.000 0.441 19 S N 1.124 116.873 115.700 0.082 0.000 2.538 19 S HA 0.828 5.298 4.470 0.000 0.000 0.288 19 S C -0.818 173.897 174.600 0.191 0.000 1.108 19 S CA -0.461 57.815 58.200 0.127 0.000 0.971 19 S CB 1.381 64.619 63.200 0.062 0.000 1.041 19 S HN 0.725 nan 8.310 nan 0.000 0.483 20 I N 2.147 122.903 120.570 0.309 0.000 2.509 20 I HA 0.737 4.907 4.170 0.000 0.000 0.293 20 I C 0.499 176.873 176.117 0.429 0.000 1.020 20 I CA -0.135 61.348 61.300 0.305 0.000 1.088 20 I CB 1.856 40.005 38.000 0.249 0.000 1.267 20 I HN 0.901 nan 8.210 nan 0.000 0.430 21 G N 3.588 112.610 108.800 0.372 0.000 2.655 21 G HA2 -0.106 3.854 3.960 0.000 0.000 0.680 21 G HA3 -0.106 3.854 3.960 0.000 0.000 0.680 21 G C -0.721 174.323 174.900 0.241 0.000 1.302 21 G CA -0.922 44.419 45.100 0.401 0.000 0.872 21 G HN 0.552 nan 8.290 nan 0.000 0.540 22 T N 3.470 118.143 114.554 0.198 0.000 2.912 22 T HA 0.648 4.998 4.350 0.000 0.000 0.326 22 T C -2.218 172.536 174.700 0.089 0.000 1.080 22 T CA -0.642 61.533 62.100 0.124 0.000 1.000 22 T CB 2.130 71.064 68.868 0.110 0.000 1.008 22 T HN 0.631 nan 8.240 nan 0.000 0.473 23 P HA 0.300 nan 4.420 nan 0.000 0.276 23 P C 0.542 177.893 177.300 0.085 0.000 1.252 23 P CA -0.338 62.798 63.100 0.060 0.000 0.802 23 P CB 0.588 32.307 31.700 0.032 0.000 1.035 24 G N 1.081 109.929 108.800 0.080 0.000 2.414 24 G HA2 0.087 4.047 3.960 0.000 0.000 0.236 24 G HA3 0.087 4.047 3.960 0.000 0.000 0.236 24 G C -0.464 174.487 174.900 0.086 0.000 1.293 24 G CA -0.278 44.885 45.100 0.106 0.000 0.869 24 G HN 0.469 nan 8.290 nan 0.000 0.556 25 Q N 1.177 121.075 119.800 0.164 0.000 2.307 25 Q HA 0.223 4.564 4.340 0.000 0.000 0.262 25 Q C -1.032 174.876 176.000 -0.154 0.000 0.961 25 Q CA -0.726 55.116 55.803 0.065 0.000 0.882 25 Q CB 1.918 30.843 28.738 0.313 0.000 1.264 25 Q HN 0.490 nan 8.270 nan 0.000 0.446 26 D N 1.954 122.098 120.400 -0.427 0.000 2.210 26 D HA 0.490 5.130 4.640 0.000 0.000 0.249 26 D C -0.815 174.979 176.300 -0.844 0.000 1.062 26 D CA 0.265 53.999 54.000 -0.443 0.000 0.891 26 D CB 0.816 41.422 40.800 -0.323 0.000 1.186 26 D HN 0.242 nan 8.370 nan 0.000 0.432 27 F N 0.303 120.164 119.950 -0.148 0.000 2.662 27 F HA 0.345 4.872 4.527 0.000 0.000 0.312 27 F C -0.817 174.816 175.800 -0.279 0.000 1.113 27 F CA -0.959 56.971 58.000 -0.116 0.000 0.951 27 F CB 1.232 40.223 39.000 -0.015 0.000 1.344 27 F HN 0.119 nan 8.300 nan 0.000 0.462 28 Y N 2.166 122.583 120.300 0.194 0.000 2.352 28 Y HA 0.724 5.274 4.550 -0.000 0.000 0.339 28 Y C -0.639 175.287 175.900 0.044 0.000 0.992 28 Y CA -0.716 57.423 58.100 0.066 0.000 1.100 28 Y CB 1.469 39.946 38.460 0.029 0.000 1.192 28 Y HN 0.235 nan 8.280 nan 0.000 0.458 29 L N 4.239 125.541 121.223 0.131 0.000 2.354 29 L HA 0.469 4.809 4.340 0.000 0.000 0.269 29 L C -0.704 176.167 176.870 0.001 0.000 1.005 29 L CA -1.118 53.736 54.840 0.023 0.000 0.819 29 L CB 2.237 44.316 42.059 0.033 0.000 1.311 29 L HN 0.492 nan 8.230 nan 0.000 0.423 30 L N 2.355 123.531 121.223 -0.078 0.000 2.500 30 L HA 0.130 4.470 4.340 0.000 0.000 0.272 30 L C -0.526 176.371 176.870 0.045 0.000 1.149 30 L CA -0.019 54.786 54.840 -0.059 0.000 0.897 30 L CB 0.169 42.146 42.059 -0.137 0.000 1.178 30 L HN 0.437 nan 8.230 nan 0.000 0.473 31 F N 5.316 125.255 119.950 -0.018 0.000 2.462 31 F HA 0.133 4.660 4.527 0.001 0.000 0.360 31 F C 0.132 175.999 175.800 0.111 0.000 1.134 31 F CA -0.155 57.893 58.000 0.080 0.000 1.148 31 F CB 0.273 39.313 39.000 0.066 0.000 1.147 31 F HN 0.454 nan 8.300 nan 0.000 0.550 32 D N 4.180 124.495 120.400 -0.143 0.000 2.453 32 D HA 0.126 4.766 4.640 0.000 0.000 0.238 32 D C 0.809 177.059 176.300 -0.083 0.000 1.088 32 D CA -0.286 53.686 54.000 -0.047 0.000 0.854 32 D CB 1.260 42.045 40.800 -0.024 0.000 1.076 32 D HN 0.579 nan 8.370 nan 0.000 0.533 33 T N -0.120 114.442 114.554 0.013 0.000 3.148 33 T HA 0.151 4.501 4.350 0.000 0.000 0.253 33 T C 1.516 176.420 174.700 0.339 0.000 1.134 33 T CA 0.152 62.320 62.100 0.114 0.000 1.051 33 T CB 0.215 69.094 68.868 0.018 0.000 0.959 33 T HN 0.294 nan 8.240 nan 0.000 0.525 34 G N 0.949 109.916 108.800 0.277 0.000 3.042 34 G HA2 0.419 4.380 3.960 0.000 0.000 0.212 34 G HA3 0.419 4.380 3.960 0.000 0.000 0.212 34 G C 0.335 175.468 174.900 0.387 0.000 1.166 34 G CA 0.133 45.485 45.100 0.421 0.000 0.767 34 G HN 0.751 nan 8.290 nan 0.000 0.546 35 S N -2.108 113.729 115.700 0.228 0.000 2.656 35 S HA 0.612 5.082 4.470 0.000 0.000 0.273 35 S C 0.107 174.739 174.600 0.055 0.000 1.168 35 S CA -0.132 58.175 58.200 0.179 0.000 0.817 35 S CB 1.726 65.129 63.200 0.339 0.000 1.146 35 S HN -0.061 nan 8.310 nan 0.000 0.475 36 S N -0.229 115.479 115.700 0.013 0.000 2.604 36 S HA 0.315 4.786 4.470 0.000 0.000 0.235 36 S C -0.634 173.934 174.600 -0.053 0.000 1.043 36 S CA -0.340 57.811 58.200 -0.082 0.000 0.997 36 S CB -0.020 63.074 63.200 -0.176 0.000 0.956 36 S HN 0.710 nan 8.310 nan 0.000 0.535 37 D N 2.764 123.215 120.400 0.084 0.000 2.177 37 D HA 0.283 4.923 4.640 0.000 0.000 0.247 37 D C -0.689 175.658 176.300 0.079 0.000 1.063 37 D CA 0.302 54.417 54.000 0.193 0.000 0.867 37 D CB 1.540 42.528 40.800 0.313 0.000 1.168 37 D HN -0.031 nan 8.370 nan 0.000 0.445 38 T N 3.921 118.450 114.554 -0.041 0.000 2.738 38 T HA 0.354 4.704 4.350 0.000 0.000 0.298 38 T C -0.198 174.465 174.700 -0.062 0.000 0.962 38 T CA -0.791 61.191 62.100 -0.197 0.000 0.972 38 T CB 0.429 69.080 68.868 -0.362 0.000 0.928 38 T HN 0.331 nan 8.240 nan 0.000 0.474 39 W N 2.524 123.760 121.300 -0.106 0.000 3.031 39 W HA 0.769 5.430 4.660 0.003 0.000 0.337 39 W C -1.466 174.988 176.519 -0.109 0.000 1.187 39 W CA -1.396 55.885 57.345 -0.108 0.000 1.166 39 W CB 0.660 30.085 29.460 -0.059 0.000 1.437 39 W HN 0.452 nan 8.180 nan 0.000 0.551 40 V N -2.127 117.992 119.914 0.343 0.000 3.078 40 V HA 0.674 4.794 4.120 0.000 0.000 0.311 40 V C -2.892 173.445 176.094 0.406 0.000 1.138 40 V CA -3.084 59.281 62.300 0.107 0.000 1.007 40 V CB 1.670 33.116 31.823 -0.628 0.000 1.045 40 V HN 0.310 nan 8.190 nan 0.000 0.432 41 P HA 0.257 nan 4.420 nan 0.000 0.275 41 P C -0.836 176.809 177.300 0.575 0.000 1.227 41 P CA 0.216 63.615 63.100 0.499 0.000 0.781 41 P CB 0.107 32.085 31.700 0.463 0.000 0.906 42 H N 2.547 121.834 119.070 0.361 0.000 2.580 42 H HA 0.163 4.719 4.556 -0.000 0.000 0.322 42 H C 0.305 175.690 175.328 0.095 0.000 1.082 42 H CA -0.809 55.302 56.048 0.106 0.000 1.383 42 H CB 0.753 30.422 29.762 -0.156 0.000 1.450 42 H HN 0.277 nan 8.280 nan 0.000 0.505 43 K N 3.209 123.569 120.400 -0.068 0.000 2.489 43 K HA 0.007 4.327 4.320 0.000 0.000 0.278 43 K C 0.784 176.968 176.600 -0.693 0.000 1.000 43 K CA 1.221 57.298 56.287 -0.350 0.000 1.012 43 K CB 0.118 32.459 32.500 -0.266 0.000 0.903 43 K HN 0.996 nan 8.250 nan 0.000 0.485 44 G N 2.669 111.086 108.800 -0.638 0.000 2.307 44 G HA2 -0.271 3.690 3.960 0.000 0.000 0.210 44 G HA3 -0.271 3.690 3.960 0.000 0.000 0.210 44 G C 0.096 174.773 174.900 -0.372 0.000 1.005 44 G CA -0.094 44.711 45.100 -0.492 0.000 0.634 44 G HN 0.789 nan 8.290 nan 0.000 0.496 45 c N 2.196 120.602 118.600 -0.323 0.000 2.629 45 c HA 0.591 5.161 4.570 0.000 0.000 0.410 45 c C 1.335 175.356 174.090 -0.115 0.000 1.339 45 c CA 0.106 56.384 56.329 -0.086 0.000 1.810 45 c CB 0.107 42.686 42.510 0.114 0.000 2.549 45 c HN 0.536 nan 8.230 nan 0.000 0.589 46 D N 1.928 122.300 120.400 -0.045 0.000 2.231 46 D HA 0.043 4.683 4.640 0.000 0.000 0.287 46 D C 1.826 178.159 176.300 0.055 0.000 1.160 46 D CA 1.574 55.561 54.000 -0.022 0.000 1.089 46 D CB 0.402 41.193 40.800 -0.016 0.000 1.158 46 D HN 0.870 nan 8.370 nan 0.000 0.494 47 S N -0.664 115.068 115.700 0.054 0.000 2.467 47 S HA -0.349 4.121 4.470 0.000 0.000 0.339 47 S C 0.933 175.564 174.600 0.052 0.000 1.344 47 S CA 2.016 60.244 58.200 0.047 0.000 1.169 47 S CB -1.278 61.940 63.200 0.030 0.000 0.926 47 S HN 0.598 nan 8.310 nan 0.000 0.678 48 E N 0.670 120.906 120.200 0.059 0.000 2.476 48 E HA 0.403 4.753 4.350 0.000 0.000 0.196 48 E C 1.410 178.064 176.600 0.090 0.000 1.029 48 E CA 0.196 56.633 56.400 0.062 0.000 0.896 48 E CB 0.115 29.849 29.700 0.055 0.000 1.012 48 E HN 0.800 nan 8.360 nan 0.000 0.475 49 G N 0.788 109.656 108.800 0.114 0.000 2.195 49 G HA2 -0.249 3.711 3.960 0.000 0.000 0.224 49 G HA3 -0.249 3.711 3.960 0.000 0.000 0.224 49 G C 0.339 175.370 174.900 0.218 0.000 0.990 49 G CA -0.211 44.977 45.100 0.148 0.000 0.639 49 G HN 0.316 nan 8.290 nan 0.000 0.514 50 c N 2.816 121.566 118.600 0.251 0.000 2.145 50 c HA 0.515 5.085 4.570 0.000 0.000 0.374 50 c C 1.969 176.271 174.090 0.355 0.000 1.035 50 c CA 0.086 56.642 56.329 0.378 0.000 1.431 50 c CB -0.629 42.191 42.510 0.517 0.000 1.789 50 c HN 0.797 nan 8.230 nan 0.000 0.483 51 V N 1.343 121.460 119.914 0.339 0.000 3.647 51 V HA 0.333 4.453 4.120 0.000 0.000 0.279 51 V C 1.216 177.397 176.094 0.145 0.000 1.314 51 V CA 0.652 63.115 62.300 0.272 0.000 1.125 51 V CB -0.852 31.151 31.823 0.299 0.000 0.907 51 V HN 0.690 nan 8.190 nan 0.000 0.434 52 G N 0.302 109.069 108.800 -0.056 0.000 2.531 52 G HA2 0.531 4.492 3.960 0.000 0.000 0.253 52 G HA3 0.531 4.492 3.960 0.000 0.000 0.253 52 G C 0.652 175.259 174.900 -0.488 0.000 1.439 52 G CA 0.199 44.789 45.100 -0.851 0.000 1.056 52 G HN 0.589 nan 8.290 nan 0.000 0.555 53 K N -1.032 119.005 120.400 -0.604 0.000 2.481 53 K HA 0.402 4.723 4.320 0.000 0.000 0.210 53 K C 0.987 177.390 176.600 -0.329 0.000 1.161 53 K CA -0.110 56.030 56.287 -0.244 0.000 1.023 53 K CB 0.273 32.657 32.500 -0.195 0.000 0.971 53 K HN 0.431 nan 8.250 nan 0.000 0.577 54 R N -0.177 119.985 120.500 -0.563 0.000 2.338 54 R HA 0.700 5.040 4.340 0.000 0.000 0.317 54 R C -1.464 174.552 176.300 -0.474 0.000 0.968 54 R CA -0.677 55.208 56.100 -0.357 0.000 0.849 54 R CB 0.818 30.970 30.300 -0.247 0.000 1.128 54 R HN 0.217 nan 8.270 nan 0.000 0.448 55 F N 2.018 122.133 119.950 0.274 0.000 2.563 55 F HA 0.378 4.906 4.527 0.002 0.000 0.316 55 F C -0.357 175.742 175.800 0.498 0.000 1.076 55 F CA -1.022 57.195 58.000 0.362 0.000 0.921 55 F CB 1.321 40.394 39.000 0.121 0.000 1.209 55 F HN 0.321 nan 8.300 nan 0.000 0.462 56 F N 2.498 122.765 119.950 0.529 0.000 2.404 56 F HA 0.418 4.945 4.527 -0.000 0.000 0.339 56 F C -0.352 175.531 175.800 0.139 0.000 1.105 56 F CA -0.801 57.434 58.000 0.391 0.000 1.087 56 F CB 0.766 39.902 39.000 0.227 0.000 1.143 56 F HN 0.350 nan 8.300 nan 0.000 0.491 57 D N 7.975 127.926 120.400 -0.748 0.000 2.461 57 D HA 0.376 5.016 4.640 0.000 0.000 0.240 57 D C -2.204 173.430 176.300 -1.110 0.000 1.094 57 D CA -2.524 51.059 54.000 -0.696 0.000 0.868 57 D CB 1.898 42.477 40.800 -0.368 0.000 1.062 57 D HN 0.210 nan 8.370 nan 0.000 0.530 58 P HA -0.098 nan 4.420 nan 0.000 0.223 58 P C 1.280 178.129 177.300 -0.751 0.000 1.151 58 P CA 0.769 63.069 63.100 -1.333 0.000 0.787 58 P CB 0.211 30.866 31.700 -1.742 0.000 0.788 59 S N -1.968 113.427 115.700 -0.509 0.000 2.474 59 S HA -0.020 4.450 4.470 0.000 0.000 0.235 59 S C 1.703 176.171 174.600 -0.219 0.000 0.997 59 S CA 1.036 59.070 58.200 -0.276 0.000 0.949 59 S CB -1.096 61.980 63.200 -0.205 0.000 0.766 59 S HN -0.020 nan 8.310 nan 0.000 0.517 60 S N 0.859 116.402 115.700 -0.262 0.000 2.556 60 S HA 0.322 4.792 4.470 0.000 0.000 0.216 60 S C 0.432 174.968 174.600 -0.106 0.000 0.970 60 S CA -0.190 57.914 58.200 -0.160 0.000 0.912 60 S CB 0.231 63.337 63.200 -0.157 0.000 0.790 60 S HN 0.530 nan 8.310 nan 0.000 0.504 61 S N 1.695 117.327 115.700 -0.114 0.000 2.433 61 S HA 0.304 4.775 4.470 0.000 0.000 0.310 61 S C 1.043 175.713 174.600 0.116 0.000 1.097 61 S CA -0.644 57.587 58.200 0.051 0.000 1.103 61 S CB 0.996 64.308 63.200 0.188 0.000 0.992 61 S HN 0.309 nan 8.310 nan 0.000 0.469 62 S N 2.817 118.583 115.700 0.109 0.000 2.561 62 S HA -0.029 4.441 4.470 0.000 0.000 0.225 62 S C 1.133 175.821 174.600 0.146 0.000 0.977 62 S CA 0.741 59.006 58.200 0.109 0.000 0.926 62 S CB -0.481 62.761 63.200 0.071 0.000 0.769 62 S HN 0.803 nan 8.310 nan 0.000 0.533 63 T N -1.040 113.630 114.554 0.193 0.000 3.092 63 T HA 0.343 4.693 4.350 0.000 0.000 0.258 63 T C -0.015 174.827 174.700 0.236 0.000 1.031 63 T CA -0.664 61.542 62.100 0.177 0.000 0.925 63 T CB -0.581 68.380 68.868 0.154 0.000 1.036 63 T HN 0.371 nan 8.240 nan 0.000 0.544 64 F N 3.218 123.266 119.950 0.164 0.000 2.484 64 F HA 0.495 5.022 4.527 -0.000 0.000 0.360 64 F C 0.156 176.057 175.800 0.168 0.000 1.101 64 F CA -0.473 57.661 58.000 0.223 0.000 1.251 64 F CB 0.135 39.232 39.000 0.162 0.000 1.132 64 F HN 0.125 nan 8.300 nan 0.000 0.570 65 K N 5.549 125.537 120.400 -0.687 0.000 2.578 65 K HA 0.341 4.661 4.320 0.000 0.000 0.250 65 K C -0.779 175.373 176.600 -0.745 0.000 0.955 65 K CA -0.742 55.209 56.287 -0.560 0.000 0.825 65 K CB 0.958 33.342 32.500 -0.194 0.000 1.151 65 K HN 0.864 nan 8.250 nan 0.000 0.432 66 E N 1.632 121.436 120.200 -0.661 0.000 2.392 66 E HA 0.239 4.589 4.350 0.000 0.000 0.264 66 E C 0.595 177.137 176.600 -0.095 0.000 1.024 66 E CA 0.385 56.638 56.400 -0.245 0.000 0.903 66 E CB 0.722 30.441 29.700 0.031 0.000 0.963 66 E HN 0.766 nan 8.360 nan 0.000 0.432 67 T N 0.326 114.874 114.554 -0.011 0.000 2.910 67 T HA 0.247 4.597 4.350 0.000 0.000 0.279 67 T C 0.259 174.957 174.700 -0.003 0.000 0.989 67 T CA -0.842 61.267 62.100 0.014 0.000 0.968 67 T CB 1.068 70.009 68.868 0.121 0.000 1.135 67 T HN 0.332 nan 8.240 nan 0.000 0.562 68 D N 0.087 120.424 120.400 -0.105 0.000 2.427 68 D HA 0.199 4.839 4.640 0.000 0.000 0.224 68 D C -0.844 175.341 176.300 -0.191 0.000 1.157 68 D CA 0.105 54.009 54.000 -0.159 0.000 0.828 68 D CB -0.082 40.560 40.800 -0.262 0.000 0.974 68 D HN 0.466 nan 8.370 nan 0.000 0.498 69 Y N 0.635 120.947 120.300 0.020 0.000 2.387 69 Y HA 0.300 4.850 4.550 0.000 0.000 0.336 69 Y C 0.716 176.706 175.900 0.149 0.000 1.067 69 Y CA -0.775 57.368 58.100 0.072 0.000 1.114 69 Y CB 1.143 39.624 38.460 0.037 0.000 1.208 69 Y HN -0.282 nan 8.280 nan 0.000 0.458 70 N N 1.676 120.552 118.700 0.293 0.000 2.456 70 N HA 0.456 5.196 4.740 0.000 0.000 0.296 70 N C -1.661 173.906 175.510 0.096 0.000 1.102 70 N CA -0.869 52.255 53.050 0.122 0.000 0.924 70 N CB 1.370 39.887 38.487 0.050 0.000 1.186 70 N HN 0.377 nan 8.380 nan 0.000 0.492 71 L N 1.988 123.066 121.223 -0.242 0.000 2.257 71 L HA 0.384 4.724 4.340 0.000 0.000 0.290 71 L C -1.145 175.588 176.870 -0.228 0.000 1.044 71 L CA -0.077 54.487 54.840 -0.459 0.000 0.810 71 L CB 0.112 41.715 42.059 -0.761 0.000 1.193 71 L HN 0.541 nan 8.230 nan 0.000 0.425 72 N N 5.655 124.277 118.700 -0.129 0.000 2.690 72 N HA 0.415 5.155 4.740 0.000 0.000 0.255 72 N C -1.228 174.204 175.510 -0.130 0.000 1.195 72 N CA -0.286 52.696 53.050 -0.114 0.000 0.790 72 N CB 1.323 39.779 38.487 -0.052 0.000 1.216 72 N HN 0.579 nan 8.380 nan 0.000 0.528 73 I N 1.007 121.454 120.570 -0.206 0.000 2.377 73 I HA 0.436 4.606 4.170 0.000 0.000 0.293 73 I C -0.577 175.333 176.117 -0.345 0.000 0.987 73 I CA -0.155 60.973 61.300 -0.286 0.000 1.185 73 I CB 1.208 38.986 38.000 -0.370 0.000 1.341 73 I HN 0.214 nan 8.210 nan 0.000 0.455 74 T N 6.247 120.613 114.554 -0.314 0.000 2.824 74 T HA 0.499 4.850 4.350 0.000 0.000 0.280 74 T C -0.989 173.543 174.700 -0.281 0.000 0.995 74 T CA -0.035 61.932 62.100 -0.221 0.000 1.009 74 T CB 0.725 69.541 68.868 -0.088 0.000 0.955 74 T HN 0.316 nan 8.240 nan 0.000 0.452 75 Y N 0.081 120.424 120.300 0.073 0.000 2.675 75 Y HA 0.542 5.092 4.550 -0.000 0.000 0.328 75 Y C 1.653 177.597 175.900 0.074 0.000 1.092 75 Y CA -0.725 57.433 58.100 0.096 0.000 1.190 75 Y CB 0.500 39.030 38.460 0.117 0.000 1.350 75 Y HN 0.690 nan 8.280 nan 0.000 0.525 76 G N -0.418 108.534 108.800 0.254 0.000 2.446 76 G HA2 -0.114 3.846 3.960 0.000 0.000 0.217 76 G HA3 -0.114 3.846 3.960 0.000 0.000 0.217 76 G C 0.074 175.049 174.900 0.125 0.000 1.168 76 G CA 1.044 46.227 45.100 0.137 0.000 0.771 76 G HN 0.423 nan 8.290 nan 0.000 0.551 77 T N 0.605 115.249 114.554 0.150 0.000 2.770 77 T HA 0.577 4.927 4.350 0.000 0.000 0.283 77 T C 0.513 175.317 174.700 0.174 0.000 0.988 77 T CA 0.452 62.626 62.100 0.122 0.000 0.957 77 T CB 1.187 70.109 68.868 0.090 0.000 0.930 77 T HN 1.110 nan 8.240 nan 0.000 0.443 78 G N 2.419 111.311 108.800 0.154 0.000 2.693 78 G HA2 0.316 4.277 3.960 0.000 0.000 0.226 78 G HA3 0.316 4.277 3.960 0.000 0.000 0.226 78 G C -0.072 174.965 174.900 0.228 0.000 1.354 78 G CA -0.188 45.017 45.100 0.177 0.000 0.873 78 G HN 1.373 nan 8.290 nan 0.000 0.562 79 G N -2.350 106.582 108.800 0.221 0.000 2.342 79 G HA2 0.911 4.871 3.960 0.000 0.000 0.297 79 G HA3 0.911 4.871 3.960 0.000 0.000 0.297 79 G C -0.650 174.278 174.900 0.047 0.000 1.313 79 G CA 1.077 46.258 45.100 0.136 0.000 0.830 79 G HN 2.667 nan 8.290 nan 0.000 0.506 80 A N -0.336 122.419 122.820 -0.108 0.000 2.610 80 A HA 0.862 5.182 4.320 0.000 0.000 0.291 80 A C -1.475 175.954 177.584 -0.257 0.000 1.086 80 A CA -0.832 51.059 52.037 -0.244 0.000 0.677 80 A CB 1.740 20.390 19.000 -0.583 0.000 1.278 80 A HN 0.749 nan 8.150 nan 0.000 0.414 81 N N -0.184 118.381 118.700 -0.225 0.000 2.249 81 N HA 0.729 5.470 4.740 0.000 0.000 0.296 81 N C -0.076 175.341 175.510 -0.155 0.000 1.051 81 N CA 0.244 53.191 53.050 -0.172 0.000 0.815 81 N CB 2.346 40.782 38.487 -0.085 0.000 1.487 81 N HN 1.252 nan 8.380 nan 0.000 0.475 82 G N 0.620 109.311 108.800 -0.182 0.000 2.562 82 G HA2 0.519 4.479 3.960 0.000 0.000 0.190 82 G HA3 0.519 4.479 3.960 0.000 0.000 0.190 82 G C -1.631 173.109 174.900 -0.266 0.000 1.196 82 G CA -0.390 44.617 45.100 -0.156 0.000 0.986 82 G HN 0.395 nan 8.290 nan 0.000 0.512 83 I N -0.125 120.156 120.570 -0.481 0.000 2.722 83 I HA 0.412 4.582 4.170 0.000 0.000 0.295 83 I C -1.415 174.463 176.117 -0.398 0.000 1.161 83 I CA -0.762 60.281 61.300 -0.428 0.000 1.032 83 I CB 2.665 40.292 38.000 -0.621 0.000 1.244 83 I HN 0.402 nan 8.210 nan 0.000 0.421 84 Y N 4.978 125.183 120.300 -0.160 0.000 2.299 84 Y HA 0.499 5.050 4.550 0.001 0.000 0.326 84 Y C -0.077 175.779 175.900 -0.074 0.000 1.164 84 Y CA -0.127 57.870 58.100 -0.172 0.000 1.234 84 Y CB 1.002 39.362 38.460 -0.167 0.000 1.219 84 Y HN 0.360 nan 8.280 nan 0.000 0.497 85 F N -0.099 119.815 119.950 -0.060 0.000 2.675 85 F HA 0.815 5.342 4.527 0.000 0.000 0.324 85 F C -1.265 174.426 175.800 -0.181 0.000 1.106 85 F CA -1.764 56.137 58.000 -0.166 0.000 0.970 85 F CB 1.498 40.439 39.000 -0.098 0.000 1.385 85 F HN 0.170 nan 8.300 nan 0.000 0.489 86 R N 1.125 121.585 120.500 -0.067 0.000 2.562 86 R HA 0.522 4.863 4.340 0.000 0.000 0.298 86 R C -1.632 174.716 176.300 0.079 0.000 0.961 86 R CA -0.744 55.272 56.100 -0.141 0.000 0.881 86 R CB 1.818 32.050 30.300 -0.113 0.000 1.159 86 R HN 0.839 nan 8.270 nan 0.000 0.450 87 D N -0.350 120.084 120.400 0.057 0.000 2.768 87 D HA 0.210 4.851 4.640 0.000 0.000 0.327 87 D C -1.060 175.307 176.300 0.112 0.000 1.302 87 D CA -0.362 53.773 54.000 0.226 0.000 0.897 87 D CB 2.080 43.203 40.800 0.538 0.000 1.420 87 D HN 0.266 nan 8.370 nan 0.000 0.494 88 S N 0.190 115.975 115.700 0.142 0.000 2.565 88 S HA 0.577 5.048 4.470 0.000 0.000 0.274 88 S C 0.018 174.673 174.600 0.091 0.000 1.309 88 S CA -0.471 57.782 58.200 0.088 0.000 1.043 88 S CB 0.431 63.693 63.200 0.104 0.000 0.939 88 S HN 0.333 nan 8.310 nan 0.000 0.504 89 I N 2.276 122.872 120.570 0.044 0.000 2.498 89 I HA 0.454 4.624 4.170 0.000 0.000 0.290 89 I C -0.958 175.180 176.117 0.036 0.000 1.032 89 I CA -0.126 61.203 61.300 0.049 0.000 1.073 89 I CB 1.919 39.930 38.000 0.017 0.000 1.251 89 I HN 0.445 nan 8.210 nan 0.000 0.426 90 T N 7.053 121.634 114.554 0.044 0.000 2.807 90 T HA 0.588 4.939 4.350 0.000 0.000 0.279 90 T C -0.917 173.782 174.700 -0.002 0.000 0.993 90 T CA -0.468 61.641 62.100 0.015 0.000 0.970 90 T CB 1.494 70.378 68.868 0.027 0.000 0.950 90 T HN 0.466 nan 8.240 nan 0.000 0.441 91 V N 0.009 119.899 119.914 -0.039 0.000 2.638 91 V HA 0.882 5.002 4.120 0.000 0.000 0.306 91 V C 0.716 176.788 176.094 -0.037 0.000 1.052 91 V CA -0.552 61.711 62.300 -0.063 0.000 0.885 91 V CB 0.974 32.693 31.823 -0.174 0.000 0.999 91 V HN 1.109 nan 8.190 nan 0.000 0.424 92 G N 2.165 110.967 108.800 0.003 0.000 2.341 92 G HA2 0.116 4.077 3.960 0.000 0.000 0.292 92 G HA3 0.116 4.077 3.960 0.000 0.000 0.292 92 G C 1.444 176.359 174.900 0.025 0.000 1.021 92 G CA 1.172 46.293 45.100 0.034 0.000 0.905 92 G HN 2.852 nan 8.290 nan 0.000 0.508 93 G N -2.068 106.738 108.800 0.011 0.000 2.225 93 G HA2 0.152 4.112 3.960 0.000 0.000 0.254 93 G HA3 0.152 4.112 3.960 0.000 0.000 0.254 93 G C 0.733 175.640 174.900 0.012 0.000 0.988 93 G CA 1.255 46.363 45.100 0.015 0.000 0.625 93 G HN 2.327 nan 8.290 nan 0.000 0.527 94 A N 0.357 123.179 122.820 0.003 0.000 2.290 94 A HA 0.748 5.068 4.320 0.000 0.000 0.310 94 A C 0.236 177.813 177.584 -0.012 0.000 1.202 94 A CA 0.664 52.700 52.037 -0.002 0.000 0.837 94 A CB 0.881 19.875 19.000 -0.009 0.000 1.139 94 A HN 0.612 nan 8.150 nan 0.000 0.509 95 T N 2.467 117.021 114.554 0.000 0.000 2.770 95 T HA 0.443 4.793 4.350 0.000 0.000 0.283 95 T C -0.190 174.508 174.700 -0.002 0.000 0.988 95 T CA -0.221 61.882 62.100 0.004 0.000 0.957 95 T CB 0.990 69.869 68.868 0.019 0.000 0.930 95 T HN 0.402 nan 8.240 nan 0.000 0.443 96 V N 5.478 125.385 119.914 -0.012 0.000 2.498 96 V HA 0.322 4.442 4.120 0.000 0.000 0.279 96 V C 0.427 176.514 176.094 -0.011 0.000 1.048 96 V CA -0.625 61.663 62.300 -0.021 0.000 0.967 96 V CB 0.897 32.694 31.823 -0.042 0.000 0.988 96 V HN 0.688 nan 8.190 nan 0.000 0.473 97 K N 3.880 124.274 120.400 -0.011 0.000 2.130 97 K HA 0.384 4.704 4.320 0.000 0.000 0.268 97 K C -0.066 176.521 176.600 -0.021 0.000 0.983 97 K CA -0.563 55.723 56.287 -0.003 0.000 0.893 97 K CB 1.196 33.697 32.500 0.002 0.000 1.066 97 K HN 0.594 nan 8.250 nan 0.000 0.450 98 Q N 0.170 119.961 119.800 -0.015 0.000 2.468 98 Q HA -0.219 4.121 4.340 0.000 0.000 0.289 98 Q C -0.315 175.630 176.000 -0.092 0.000 1.299 98 Q CA 0.850 56.627 55.803 -0.044 0.000 0.838 98 Q CB -1.572 27.143 28.738 -0.038 0.000 1.195 98 Q HN 0.677 nan 8.270 nan 0.000 0.456 99 Q N 0.444 120.177 119.800 -0.112 0.000 2.304 99 Q HA 0.257 4.598 4.340 0.000 0.000 0.260 99 Q C -0.592 175.231 176.000 -0.296 0.000 0.965 99 Q CA 0.454 56.152 55.803 -0.175 0.000 0.898 99 Q CB 0.928 29.573 28.738 -0.155 0.000 1.196 99 Q HN 0.133 nan 8.270 nan 0.000 0.402 100 T N 5.021 119.332 114.554 -0.406 0.000 2.884 100 T HA 0.487 4.838 4.350 0.000 0.000 0.298 100 T C -0.208 174.090 174.700 -0.670 0.000 0.998 100 T CA -0.174 61.536 62.100 -0.650 0.000 1.124 100 T CB 0.176 68.364 68.868 -1.134 0.000 0.931 100 T HN 0.534 nan 8.240 nan 0.000 0.531 101 L N 1.214 122.008 121.223 -0.715 0.000 2.389 101 L HA 0.906 5.246 4.340 0.000 0.000 0.249 101 L C -0.516 175.951 176.870 -0.672 0.000 1.083 101 L CA -1.321 53.099 54.840 -0.701 0.000 0.876 101 L CB 1.863 43.243 42.059 -1.131 0.000 1.489 101 L HN 0.715 nan 8.230 nan 0.000 0.412 102 A N -0.286 122.278 122.820 -0.427 0.000 2.594 102 A HA 0.793 5.114 4.320 0.000 0.000 0.291 102 A C -2.052 175.659 177.584 0.211 0.000 1.105 102 A CA -0.391 51.517 52.037 -0.216 0.000 0.694 102 A CB 1.730 20.452 19.000 -0.463 0.000 1.291 102 A HN 0.564 nan 8.150 nan 0.000 0.410 103 Y N -0.488 119.996 120.300 0.307 0.000 2.468 103 Y HA 0.765 5.314 4.550 -0.001 0.000 0.342 103 Y C -0.372 175.580 175.900 0.085 0.000 1.021 103 Y CA -1.824 56.429 58.100 0.255 0.000 1.079 103 Y CB 1.001 39.603 38.460 0.237 0.000 1.226 103 Y HN 1.071 nan 8.280 nan 0.000 0.460 104 V N -0.513 119.628 119.914 0.378 0.000 2.680 104 V HA 0.537 4.658 4.120 0.000 0.000 0.309 104 V C -0.577 175.677 176.094 0.268 0.000 1.052 104 V CA -0.623 61.743 62.300 0.109 0.000 0.908 104 V CB 2.227 33.881 31.823 -0.283 0.000 1.001 104 V HN 0.899 nan 8.190 nan 0.000 0.431 105 D N 2.293 122.817 120.400 0.206 0.000 2.389 105 D HA 0.152 4.792 4.640 0.000 0.000 0.206 105 D C 0.005 176.365 176.300 0.101 0.000 1.055 105 D CA 0.899 55.020 54.000 0.203 0.000 0.856 105 D CB 0.448 41.374 40.800 0.210 0.000 0.957 105 D HN 0.942 nan 8.370 nan 0.000 0.509 106 N N -0.723 118.004 118.700 0.046 0.000 2.446 106 N HA 0.404 5.145 4.740 0.000 0.000 0.272 106 N C -1.576 173.918 175.510 -0.027 0.000 1.127 106 N CA -0.885 52.179 53.050 0.024 0.000 0.896 106 N CB 2.464 40.966 38.487 0.026 0.000 1.658 106 N HN -0.201 nan 8.380 nan 0.000 0.483 107 V N 0.351 120.275 119.914 0.018 0.000 3.048 107 V HA 0.908 5.028 4.120 0.000 0.000 0.303 107 V C -1.110 175.027 176.094 0.071 0.000 1.214 107 V CA 0.042 62.343 62.300 0.002 0.000 0.984 107 V CB 1.820 33.647 31.823 0.007 0.000 1.054 107 V HN 1.277 nan 8.190 nan 0.000 0.430 111 P HA -0.145 nan 4.420 nan 0.000 0.215 111 P C 2.165 179.445 177.300 -0.034 0.000 1.157 111 P CA 3.016 66.110 63.100 -0.009 0.000 0.874 111 P CB -0.335 31.343 31.700 -0.037 0.000 0.790 112 T N -2.364 112.183 114.554 -0.012 0.000 2.881 112 T HA -0.027 4.323 4.350 0.000 0.000 0.270 112 T C 1.922 176.638 174.700 0.026 0.000 1.068 112 T CA 1.304 63.383 62.100 -0.034 0.000 1.131 112 T CB -0.988 67.915 68.868 0.059 0.000 0.871 112 T HN 0.074 nan 8.240 nan 0.000 0.479 113 A N 1.025 123.899 122.820 0.092 0.000 2.123 113 A HA 0.447 4.767 4.320 0.000 0.000 0.214 113 A C 2.178 179.814 177.584 0.087 0.000 1.152 113 A CA 1.131 53.242 52.037 0.124 0.000 0.728 113 A CB -0.689 18.386 19.000 0.125 0.000 0.814 113 A HN 0.741 nan 8.150 nan 0.000 0.464 114 E N -0.917 119.308 120.200 0.040 0.000 2.481 114 E HA 0.492 4.843 4.350 0.000 0.000 0.198 114 E C 0.502 177.112 176.600 0.017 0.000 1.027 114 E CA -0.001 56.423 56.400 0.041 0.000 0.900 114 E CB -0.778 28.943 29.700 0.035 0.000 0.993 114 E HN 0.831 nan 8.360 nan 0.000 0.482 115 L N 0.340 121.548 121.223 -0.025 0.000 4.600 115 L HA -0.166 4.174 4.340 0.000 0.000 0.570 115 L C -0.292 176.555 176.870 -0.039 0.000 1.006 115 L CA 0.627 55.397 54.840 -0.117 0.000 0.479 115 L CB -0.443 41.481 42.059 -0.224 0.000 0.488 115 L HN 0.424 nan 8.230 nan 0.000 1.138 116 F N 6.363 126.247 119.950 -0.111 0.000 2.426 116 F HA 0.509 5.036 4.527 -0.000 0.000 0.348 116 F C -0.328 175.465 175.800 -0.011 0.000 1.124 116 F CA -0.933 57.043 58.000 -0.039 0.000 1.008 116 F CB 0.887 39.887 39.000 -0.000 0.000 1.139 116 F HN 0.321 nan 8.300 nan 0.000 0.452 117 L N 6.929 128.034 121.223 -0.196 0.000 2.363 117 L HA 0.165 4.506 4.340 0.000 0.000 0.286 117 L C 0.613 177.480 176.870 -0.004 0.000 1.106 117 L CA -0.282 54.500 54.840 -0.096 0.000 0.859 117 L CB 0.235 42.175 42.059 -0.197 0.000 1.223 117 L HN 0.655 nan 8.230 nan 0.000 0.446 118 D N 2.492 123.046 120.400 0.257 0.000 2.149 118 D HA 0.011 4.651 4.640 0.000 0.000 0.201 118 D C 1.072 177.441 176.300 0.114 0.000 0.972 118 D CA 1.083 55.288 54.000 0.342 0.000 0.835 118 D CB 0.728 41.772 40.800 0.407 0.000 0.966 118 D HN 0.727 nan 8.370 nan 0.000 0.476 119 G N -0.749 107.956 108.800 -0.158 0.000 2.772 119 G HA2 0.575 4.535 3.960 0.000 0.000 0.284 119 G HA3 0.575 4.535 3.960 0.000 0.000 0.284 119 G C -1.412 172.968 174.900 -0.867 0.000 1.217 119 G CA -0.610 44.016 45.100 -0.791 0.000 0.831 119 G HN 0.007 nan 8.290 nan 0.000 0.523 120 I N 0.005 119.811 120.570 -1.273 0.000 2.689 120 I HA 0.467 4.637 4.170 0.000 0.000 0.299 120 I C -1.596 174.277 176.117 -0.406 0.000 1.059 120 I CA -0.680 60.206 61.300 -0.690 0.000 1.055 120 I CB 2.764 40.316 38.000 -0.747 0.000 1.243 120 I HN 0.405 nan 8.210 nan 0.000 0.425 121 F N 3.562 123.315 119.950 -0.328 0.000 2.375 121 F HA 0.638 5.165 4.527 0.000 0.000 0.361 121 F C 0.462 176.089 175.800 -0.290 0.000 1.117 121 F CA -0.523 57.326 58.000 -0.252 0.000 1.037 121 F CB 1.211 40.115 39.000 -0.161 0.000 1.192 121 F HN 0.383 nan 8.300 nan 0.000 0.452 122 G N 3.627 112.126 108.800 -0.502 0.000 2.355 122 G HA2 0.476 4.436 3.960 0.000 0.000 0.276 122 G HA3 0.476 4.436 3.960 0.000 0.000 0.276 122 G C -0.151 174.510 174.900 -0.398 0.000 1.198 122 G CA -0.089 44.821 45.100 -0.317 0.000 0.876 122 G HN 1.014 nan 8.290 nan 0.000 0.478 123 A N 1.736 124.420 122.820 -0.226 0.000 2.605 123 A HA 0.761 5.081 4.320 0.000 0.000 0.292 123 A C 1.062 178.791 177.584 0.241 0.000 1.055 123 A CA 0.595 52.571 52.037 -0.103 0.000 0.969 123 A CB -0.113 18.595 19.000 -0.488 0.000 1.236 123 A HN 1.178 nan 8.150 nan 0.000 0.534 124 A N -0.599 122.322 122.820 0.169 0.000 2.450 124 A HA 0.728 5.049 4.320 0.000 0.000 0.281 124 A C -0.349 177.225 177.584 -0.017 0.000 1.372 124 A CA -0.364 51.780 52.037 0.178 0.000 0.886 124 A CB 0.011 19.053 19.000 0.070 0.000 1.462 124 A HN 0.340 nan 8.150 nan 0.000 0.514 125 Y N -0.474 119.682 120.300 -0.239 0.000 2.326 125 Y HA 0.280 4.831 4.550 0.000 0.000 0.333 125 Y C -1.415 174.280 175.900 -0.341 0.000 1.240 125 Y CA -1.111 56.811 58.100 -0.295 0.000 1.365 125 Y CB 0.320 38.554 38.460 -0.376 0.000 1.289 125 Y HN 0.435 nan 8.280 nan 0.000 0.548 126 P HA -0.172 nan 4.420 nan 0.000 0.218 126 P C 0.663 177.746 177.300 -0.362 0.000 1.148 126 P CA 1.690 64.560 63.100 -0.383 0.000 0.822 126 P CB 0.308 31.809 31.700 -0.332 0.000 0.784 127 D N -1.859 118.333 120.400 -0.347 0.000 2.348 127 D HA -0.089 4.551 4.640 0.000 0.000 0.216 127 D C 1.201 177.372 176.300 -0.216 0.000 0.970 127 D CA 0.717 54.485 54.000 -0.387 0.000 0.889 127 D CB -0.845 39.493 40.800 -0.771 0.000 0.912 127 D HN 0.302 nan 8.370 nan 0.000 0.524 128 N N 0.854 119.436 118.700 -0.196 0.000 2.313 128 N HA -0.035 4.705 4.740 0.000 0.000 0.207 128 N C -0.013 175.441 175.510 -0.093 0.000 1.141 128 N CA -0.131 52.889 53.050 -0.050 0.000 0.830 128 N CB 0.430 38.798 38.487 -0.199 0.000 1.008 128 N HN 0.106 nan 8.380 nan 0.000 0.481 129 T N -2.385 112.077 114.554 -0.154 0.000 2.828 129 T HA 0.275 4.625 4.350 0.000 0.000 0.290 129 T C 0.903 175.597 174.700 -0.010 0.000 1.019 129 T CA -0.721 61.318 62.100 -0.101 0.000 1.031 129 T CB 1.534 70.255 68.868 -0.246 0.000 1.001 129 T HN 0.078 nan 8.240 nan 0.000 0.531 130 A N 1.707 124.571 122.820 0.073 0.000 2.711 130 A HA 0.211 4.531 4.320 0.000 0.000 0.242 130 A C 0.474 178.113 177.584 0.092 0.000 1.607 130 A CA -0.457 51.618 52.037 0.062 0.000 1.370 130 A CB -1.709 17.323 19.000 0.053 0.000 0.934 130 A HN 0.895 nan 8.150 nan 0.000 0.628 131 D N -0.397 119.968 120.400 -0.058 0.000 2.005 131 D HA -0.153 4.488 4.640 0.000 0.000 0.051 131 D C 0.423 176.601 176.300 -0.203 0.000 0.857 131 D CA 1.802 55.740 54.000 -0.104 0.000 0.189 131 D CB 0.200 40.944 40.800 -0.093 0.000 0.699 131 D HN 0.484 nan 8.370 nan 0.000 0.181 132 T N -0.728 113.705 114.554 -0.201 0.000 2.654 132 T HA 0.698 5.048 4.350 0.000 0.000 0.289 132 T C -1.457 173.125 174.700 -0.197 0.000 1.062 132 T CA -0.619 61.322 62.100 -0.264 0.000 1.041 132 T CB 1.028 69.711 68.868 -0.308 0.000 1.417 132 T HN 0.418 nan 8.240 nan 0.000 0.510 133 Y N -0.890 119.235 120.300 -0.291 0.000 2.689 133 Y HA 0.678 5.229 4.550 0.000 0.000 0.333 133 Y C -0.761 174.995 175.900 -0.240 0.000 1.190 133 Y CA -1.359 56.582 58.100 -0.266 0.000 1.063 133 Y CB 0.481 38.748 38.460 -0.322 0.000 1.294 133 Y HN 0.587 nan 8.280 nan 0.000 0.466 134 N N 0.863 119.552 118.700 -0.018 0.000 2.499 134 N HA 0.402 5.142 4.740 0.000 0.000 0.281 134 N C -0.524 174.918 175.510 -0.113 0.000 1.098 134 N CA -0.458 52.498 53.050 -0.156 0.000 0.979 134 N CB 1.270 39.693 38.487 -0.107 0.000 1.121 134 N HN 0.821 nan 8.380 nan 0.000 0.466 135 T N -1.379 112.961 114.554 -0.357 0.000 2.726 135 T HA 0.056 4.406 4.350 0.000 0.000 0.294 135 T C 1.605 176.086 174.700 -0.365 0.000 1.013 135 T CA -0.849 61.022 62.100 -0.383 0.000 0.996 135 T CB 0.513 69.002 68.868 -0.632 0.000 1.016 135 T HN 0.090 nan 8.240 nan 0.000 0.529 136 V N 2.029 121.727 119.914 -0.361 0.000 2.287 136 V HA -0.246 3.874 4.120 0.000 0.000 0.248 136 V C 2.768 178.753 176.094 -0.182 0.000 1.053 136 V CA 2.248 64.402 62.300 -0.243 0.000 1.027 136 V CB -1.447 30.237 31.823 -0.231 0.000 0.646 136 V HN 1.088 nan 8.190 nan 0.000 0.447 137 H N -0.427 118.525 119.070 -0.197 0.000 2.387 137 H HA -0.089 4.468 4.556 0.000 0.000 0.299 137 H C 2.242 177.447 175.328 -0.204 0.000 1.090 137 H CA 1.953 57.907 56.048 -0.156 0.000 1.332 137 H CB -0.716 28.922 29.762 -0.207 0.000 1.386 137 H HN 0.332 nan 8.280 nan 0.000 0.516 138 V N 2.173 121.691 119.914 -0.660 0.000 2.358 138 V HA -0.223 3.898 4.120 0.000 0.000 0.246 138 V C 2.235 178.344 176.094 0.025 0.000 1.047 138 V CA 1.775 63.906 62.300 -0.282 0.000 1.035 138 V CB -0.528 31.066 31.823 -0.381 0.000 0.658 138 V HN 0.425 nan 8.190 nan 0.000 0.452 139 N N 0.050 118.714 118.700 -0.059 0.000 2.244 139 N HA -0.043 4.697 4.740 0.000 0.000 0.183 139 N C 1.747 177.282 175.510 0.041 0.000 1.016 139 N CA 1.050 54.094 53.050 -0.011 0.000 0.866 139 N CB -0.308 38.144 38.487 -0.059 0.000 0.980 139 N HN 0.390 nan 8.380 nan 0.000 0.430 140 L N -0.617 120.645 121.223 0.066 0.000 2.083 140 L HA -0.207 4.133 4.340 0.000 0.000 0.209 140 L C 2.207 179.205 176.870 0.213 0.000 1.083 140 L CA 1.184 56.082 54.840 0.097 0.000 0.752 140 L CB -0.373 41.741 42.059 0.091 0.000 0.899 140 L HN 0.183 nan 8.230 nan 0.000 0.433 141 Y N 0.883 121.294 120.300 0.185 0.000 2.206 141 Y HA -0.196 4.354 4.550 0.000 0.000 0.292 141 Y C 2.667 178.640 175.900 0.121 0.000 1.123 141 Y CA 2.008 60.228 58.100 0.200 0.000 1.142 141 Y CB -0.415 38.250 38.460 0.341 0.000 1.006 141 Y HN -0.001 nan 8.280 nan 0.000 0.518 142 K N 0.476 120.925 120.400 0.082 0.000 2.148 142 K HA -0.102 4.218 4.320 0.000 0.000 0.204 142 K C 1.748 178.301 176.600 -0.078 0.000 1.050 142 K CA 1.862 58.113 56.287 -0.060 0.000 0.942 142 K CB -0.809 31.701 32.500 0.017 0.000 0.724 142 K HN 0.677 nan 8.250 nan 0.000 0.446 143 Q N -1.275 118.507 119.800 -0.030 0.000 2.365 143 Q HA 0.235 4.575 4.340 0.000 0.000 0.203 143 Q C 0.808 176.785 176.000 -0.037 0.000 0.929 143 Q CA 0.229 56.012 55.803 -0.033 0.000 0.948 143 Q CB 0.409 29.138 28.738 -0.015 0.000 1.043 143 Q HN 0.737 nan 8.270 nan 0.000 0.505 144 G N 0.795 109.558 108.800 -0.062 0.000 2.153 144 G HA2 -0.294 3.666 3.960 0.000 0.000 0.252 144 G HA3 -0.294 3.666 3.960 0.000 0.000 0.252 144 G C 0.631 175.537 174.900 0.011 0.000 0.994 144 G CA 0.287 45.356 45.100 -0.052 0.000 0.698 144 G HN 0.403 nan 8.290 nan 0.000 0.521 145 L N -0.117 121.129 121.223 0.038 0.000 2.217 145 L HA 0.267 4.607 4.340 0.000 0.000 0.211 145 L C 1.827 178.757 176.870 0.101 0.000 1.107 145 L CA 1.342 56.216 54.840 0.056 0.000 0.783 145 L CB -0.313 41.772 42.059 0.042 0.000 0.919 145 L HN 0.664 nan 8.230 nan 0.000 0.442 146 I N -4.935 115.732 120.570 0.162 0.000 3.042 146 I HA 0.339 4.510 4.170 0.000 0.000 0.310 146 I C 0.554 176.826 176.117 0.258 0.000 1.117 146 I CA -0.604 60.827 61.300 0.218 0.000 1.003 146 I CB 2.105 40.286 38.000 0.300 0.000 1.228 146 I HN -0.169 nan 8.210 nan 0.000 0.443 147 S N 0.866 116.706 115.700 0.234 0.000 2.578 147 S HA 0.376 4.846 4.470 0.000 0.000 0.231 147 S C 0.192 174.983 174.600 0.319 0.000 0.994 147 S CA -0.338 58.013 58.200 0.252 0.000 0.956 147 S CB -0.215 63.068 63.200 0.137 0.000 0.870 147 S HN 0.615 nan 8.310 nan 0.000 0.494 148 S N 3.414 119.252 115.700 0.230 0.000 2.547 148 S HA 0.546 5.016 4.470 0.000 0.000 0.281 148 S C -3.074 171.311 174.600 -0.359 0.000 1.118 148 S CA -1.173 57.006 58.200 -0.035 0.000 0.947 148 S CB 2.109 65.292 63.200 -0.028 0.000 1.053 148 S HN 0.128 nan 8.310 nan 0.000 0.482 149 P HA 0.209 nan 4.420 nan 0.000 0.230 149 P C -0.501 175.938 177.300 -1.435 0.000 1.791 149 P CA -0.056 62.110 63.100 -1.557 0.000 1.020 149 P CB -0.542 30.162 31.700 -1.661 0.000 1.977 150 V N -0.392 119.237 119.914 -0.476 0.000 3.188 150 V HA 0.875 4.995 4.120 0.000 0.000 0.305 150 V C -1.261 175.064 176.094 0.386 0.000 1.232 150 V CA -1.547 60.704 62.300 -0.081 0.000 1.043 150 V CB 2.280 34.031 31.823 -0.119 0.000 1.068 150 V HN 0.138 nan 8.190 nan 0.000 0.439 151 F N 0.522 120.582 119.950 0.183 0.000 2.591 151 F HA 0.963 5.490 4.527 0.001 0.000 0.309 151 F C -0.382 175.411 175.800 -0.013 0.000 1.098 151 F CA -0.441 57.584 58.000 0.042 0.000 0.937 151 F CB 1.675 40.653 39.000 -0.037 0.000 1.250 151 F HN 0.880 nan 8.300 nan 0.000 0.447 152 S N 1.885 117.622 115.700 0.061 0.000 2.542 152 S HA 0.904 5.375 4.470 0.000 0.000 0.293 152 S C -1.620 172.965 174.600 -0.025 0.000 1.089 152 S CA -0.728 57.454 58.200 -0.031 0.000 0.961 152 S CB 1.788 64.938 63.200 -0.083 0.000 1.062 152 S HN 0.817 nan 8.310 nan 0.000 0.483 153 V N 3.177 123.079 119.914 -0.021 0.000 2.709 153 V HA 0.564 4.684 4.120 0.000 0.000 0.308 153 V C -1.679 174.398 176.094 -0.028 0.000 1.062 153 V CA -0.699 61.565 62.300 -0.060 0.000 0.901 153 V CB 1.747 33.541 31.823 -0.048 0.000 1.003 153 V HN 0.947 nan 8.190 nan 0.000 0.425 154 Y N 5.536 125.743 120.300 -0.155 0.000 2.326 154 Y HA 0.717 5.268 4.550 0.001 0.000 0.329 154 Y C -0.693 175.120 175.900 -0.145 0.000 0.973 154 Y CA -1.421 56.588 58.100 -0.153 0.000 1.162 154 Y CB 1.712 40.096 38.460 -0.128 0.000 1.147 154 Y HN 0.610 nan 8.280 nan 0.000 0.456 155 M N 6.145 125.412 119.600 -0.556 0.000 2.149 155 M HA 0.268 4.748 4.480 0.000 0.000 0.342 155 M C -0.616 175.250 176.300 -0.723 0.000 1.068 155 M CA -0.543 54.385 55.300 -0.620 0.000 0.991 155 M CB 1.174 33.411 32.600 -0.606 0.000 1.596 155 M HN 0.634 nan 8.290 nan 0.000 0.439 156 N N 2.335 120.645 118.700 -0.649 0.000 2.501 156 N HA 0.213 4.953 4.740 0.000 0.000 0.245 156 N C 0.144 175.505 175.510 -0.249 0.000 0.974 156 N CA -0.126 52.664 53.050 -0.433 0.000 0.941 156 N CB 1.131 39.424 38.487 -0.325 0.000 1.122 156 N HN 0.714 nan 8.380 nan 0.000 0.507 157 T N 0.120 114.514 114.554 -0.267 0.000 3.105 157 T HA 0.204 4.554 4.350 0.000 0.000 0.253 157 T C 0.867 175.620 174.700 0.089 0.000 1.047 157 T CA -0.163 61.800 62.100 -0.228 0.000 0.944 157 T CB 0.123 68.692 68.868 -0.499 0.000 1.016 157 T HN 0.197 nan 8.240 nan 0.000 0.544 158 N N 2.507 121.243 118.700 0.061 0.000 2.197 158 N HA 0.086 4.827 4.740 0.000 0.000 0.184 158 N C 0.461 176.031 175.510 0.099 0.000 1.030 158 N CA 1.182 54.274 53.050 0.069 0.000 0.851 158 N CB 0.007 38.528 38.487 0.058 0.000 1.003 158 N HN 0.773 nan 8.380 nan 0.000 0.430 162 G N 0.931 109.757 108.800 0.043 0.000 2.546 162 G HA2 0.591 4.551 3.960 0.000 0.000 0.320 162 G HA3 0.591 4.551 3.960 0.000 0.000 0.320 162 G C 0.417 175.305 174.900 -0.020 0.000 0.984 162 G CA 0.604 45.713 45.100 0.015 0.000 1.183 162 G HN 0.597 nan 8.290 nan 0.000 0.443 163 G N 0.465 109.207 108.800 -0.097 0.000 3.008 163 G HA2 0.719 4.679 3.960 0.000 0.000 0.181 163 G HA3 0.719 4.679 3.960 0.000 0.000 0.181 163 G C -0.740 174.151 174.900 -0.015 0.000 1.309 163 G CA -0.541 44.426 45.100 -0.222 0.000 1.009 163 G HN 0.693 nan 8.290 nan 0.000 0.584 164 Q N -1.504 118.325 119.800 0.049 0.000 2.545 164 Q HA 0.461 4.802 4.340 0.000 0.000 0.273 164 Q C -2.173 173.838 176.000 0.018 0.000 0.975 164 Q CA -0.564 55.268 55.803 0.049 0.000 0.876 164 Q CB 2.466 31.284 28.738 0.133 0.000 1.472 164 Q HN 0.424 nan 8.270 nan 0.000 0.389 165 V N 2.424 122.279 119.914 -0.098 0.000 2.459 165 V HA 0.559 4.679 4.120 0.000 0.000 0.295 165 V C -0.559 175.408 176.094 -0.211 0.000 1.029 165 V CA -0.618 61.534 62.300 -0.248 0.000 0.874 165 V CB 1.745 33.253 31.823 -0.526 0.000 0.985 165 V HN 0.575 nan 8.190 nan 0.000 0.438 166 V N 5.333 125.121 119.914 -0.210 0.000 2.409 166 V HA 0.500 4.620 4.120 0.000 0.000 0.291 166 V C -0.700 175.333 176.094 -0.102 0.000 1.020 166 V CA -0.481 61.771 62.300 -0.081 0.000 0.848 166 V CB 1.430 33.245 31.823 -0.013 0.000 0.990 166 V HN 0.664 nan 8.190 nan 0.000 0.430 167 F N 2.854 122.894 119.950 0.151 0.000 2.410 167 F HA 0.667 5.195 4.527 0.000 0.000 0.349 167 F C 1.257 177.176 175.800 0.198 0.000 1.117 167 F CA 0.518 58.658 58.000 0.235 0.000 1.104 167 F CB 1.656 40.782 39.000 0.209 0.000 1.122 167 F HN 0.733 nan 8.300 nan 0.000 0.483 168 G N 1.413 110.426 108.800 0.356 0.000 2.176 168 G HA2 0.141 4.102 3.960 0.000 0.000 0.232 168 G HA3 0.141 4.102 3.960 0.000 0.000 0.232 168 G C 0.148 175.126 174.900 0.131 0.000 0.986 168 G CA -0.250 44.989 45.100 0.231 0.000 0.643 168 G HN 1.423 nan 8.290 nan 0.000 0.522 169 G N -2.239 106.625 108.800 0.106 0.000 2.435 169 G HA2 0.661 4.621 3.960 0.000 0.000 0.296 169 G HA3 0.661 4.621 3.960 0.000 0.000 0.296 169 G C -1.678 173.234 174.900 0.020 0.000 1.240 169 G CA 0.421 45.551 45.100 0.050 0.000 0.872 169 G HN 1.286 nan 8.290 nan 0.000 0.480 170 V N 0.614 120.526 119.914 -0.003 0.000 2.932 170 V HA 0.478 4.598 4.120 0.000 0.000 0.307 170 V C -0.886 175.180 176.094 -0.046 0.000 1.147 170 V CA -1.129 61.150 62.300 -0.035 0.000 0.951 170 V CB 2.018 33.813 31.823 -0.046 0.000 1.031 170 V HN 0.729 nan 8.190 nan 0.000 0.426 171 N N 3.630 122.285 118.700 -0.075 0.000 2.421 171 N HA 0.126 4.866 4.740 0.000 0.000 0.260 171 N C 0.979 176.412 175.510 -0.128 0.000 1.173 171 N CA 0.222 53.213 53.050 -0.099 0.000 0.960 171 N CB 0.273 38.677 38.487 -0.138 0.000 1.273 171 N HN 0.625 nan 8.380 nan 0.000 0.497 172 N N 1.674 120.322 118.700 -0.087 0.000 2.348 172 N HA -0.113 4.627 4.740 0.000 0.000 0.185 172 N C 0.601 176.050 175.510 -0.102 0.000 1.019 172 N CA 1.131 54.133 53.050 -0.081 0.000 0.880 172 N CB 0.202 38.663 38.487 -0.043 0.000 0.965 172 N HN 0.511 nan 8.380 nan 0.000 0.437 173 T N 1.145 115.623 114.554 -0.126 0.000 2.995 173 T HA 0.053 4.403 4.350 0.000 0.000 0.269 173 T C 1.881 176.421 174.700 -0.266 0.000 1.091 173 T CA 0.447 62.468 62.100 -0.132 0.000 1.128 173 T CB 0.105 68.904 68.868 -0.114 0.000 0.891 173 T HN 0.199 nan 8.240 nan 0.000 0.492 174 L N 0.424 121.400 121.223 -0.410 0.000 2.591 174 L HA 0.291 4.631 4.340 0.000 0.000 0.228 174 L C 0.343 177.042 176.870 -0.285 0.000 1.133 174 L CA -0.001 54.470 54.840 -0.615 0.000 0.880 174 L CB -0.236 41.353 42.059 -0.783 0.000 1.033 174 L HN 0.168 nan 8.230 nan 0.000 0.450 175 L N 0.587 121.706 121.223 -0.173 0.000 2.433 175 L HA 0.106 4.446 4.340 0.000 0.000 0.275 175 L C 1.482 178.326 176.870 -0.043 0.000 1.128 175 L CA -0.096 54.687 54.840 -0.095 0.000 0.875 175 L CB 0.891 42.906 42.059 -0.074 0.000 1.171 175 L HN 0.096 nan 8.230 nan 0.000 0.463 176 G N 2.298 111.084 108.800 -0.023 0.000 2.813 176 G HA2 0.379 4.339 3.960 0.000 0.000 0.209 176 G HA3 0.379 4.339 3.960 0.000 0.000 0.209 176 G C 0.554 175.457 174.900 0.005 0.000 1.150 176 G CA 0.649 45.750 45.100 0.002 0.000 0.785 176 G HN 0.819 nan 8.290 nan 0.000 0.535 177 G N -0.797 108.003 108.800 -0.000 0.000 2.430 177 G HA2 0.393 4.354 3.960 0.000 0.000 0.300 177 G HA3 0.393 4.354 3.960 0.000 0.000 0.300 177 G C -1.847 173.049 174.900 -0.007 0.000 1.330 177 G CA -0.757 44.345 45.100 0.003 0.000 0.813 177 G HN -0.040 nan 8.290 nan 0.000 0.487 178 D N -0.259 120.138 120.400 -0.004 0.000 2.360 178 D HA 0.297 4.937 4.640 0.000 0.000 0.242 178 D C 0.561 176.837 176.300 -0.040 0.000 1.184 178 D CA 0.238 54.230 54.000 -0.012 0.000 0.930 178 D CB 1.212 42.014 40.800 0.004 0.000 1.161 178 D HN 0.293 nan 8.370 nan 0.000 0.447 179 I N 1.076 121.599 120.570 -0.077 0.000 2.416 179 I HA 0.032 4.202 4.170 0.000 0.000 0.288 179 I C 0.598 176.556 176.117 -0.265 0.000 1.051 179 I CA -0.068 61.099 61.300 -0.221 0.000 1.375 179 I CB 0.327 38.128 38.000 -0.333 0.000 1.407 179 I HN -0.051 nan 8.210 nan 0.000 0.516 180 Q N 5.784 125.429 119.800 -0.259 0.000 2.293 180 Q HA 0.452 4.793 4.340 0.000 0.000 0.261 180 Q C -1.538 174.317 176.000 -0.240 0.000 0.960 180 Q CA -0.685 55.030 55.803 -0.148 0.000 0.882 180 Q CB 2.256 30.970 28.738 -0.040 0.000 1.275 180 Q HN 0.438 nan 8.270 nan 0.000 0.445 181 Y N 0.217 120.544 120.300 0.046 0.000 2.420 181 Y HA 0.463 5.013 4.550 0.000 0.000 0.334 181 Y C 0.510 176.449 175.900 0.064 0.000 1.094 181 Y CA -0.472 57.657 58.100 0.048 0.000 1.126 181 Y CB 2.245 40.711 38.460 0.010 0.000 1.217 181 Y HN 0.439 nan 8.280 nan 0.000 0.462 182 T N 1.388 116.102 114.554 0.267 0.000 2.916 182 T HA 0.350 4.700 4.350 0.000 0.000 0.292 182 T C -1.185 173.636 174.700 0.201 0.000 1.055 182 T CA -0.875 61.340 62.100 0.191 0.000 1.009 182 T CB 0.705 69.673 68.868 0.167 0.000 1.118 182 T HN 0.497 nan 8.240 nan 0.000 0.497 183 D N 1.881 122.376 120.400 0.158 0.000 2.264 183 D HA 0.368 5.009 4.640 0.000 0.000 0.249 183 D C 0.085 176.510 176.300 0.207 0.000 1.070 183 D CA -0.144 53.955 54.000 0.166 0.000 0.912 183 D CB 1.623 42.498 40.800 0.124 0.000 1.193 183 D HN 0.261 nan 8.370 nan 0.000 0.427 184 V N 2.312 122.384 119.914 0.264 0.000 2.775 184 V HA 0.135 4.255 4.120 0.000 0.000 0.299 184 V C 0.630 176.877 176.094 0.256 0.000 1.062 184 V CA -0.428 62.061 62.300 0.315 0.000 1.063 184 V CB 0.822 32.871 31.823 0.378 0.000 0.994 184 V HN 0.293 nan 8.190 nan 0.000 0.483 185 L N 3.543 124.883 121.223 0.195 0.000 2.307 185 L HA 0.523 4.863 4.340 0.000 0.000 0.282 185 L C 1.351 178.220 176.870 -0.002 0.000 1.051 185 L CA -0.179 54.714 54.840 0.089 0.000 0.804 185 L CB 1.199 43.300 42.059 0.070 0.000 1.197 185 L HN 0.863 nan 8.230 nan 0.000 0.431 186 G N 1.645 110.417 108.800 -0.046 0.000 2.173 186 G HA2 -0.217 3.744 3.960 0.000 0.000 0.761 186 G HA3 -0.217 3.744 3.960 0.000 0.000 0.761 186 G C -0.745 173.806 174.900 -0.582 0.000 1.256 186 G CA 0.105 44.990 45.100 -0.359 0.000 1.314 186 G HN 0.477 nan 8.290 nan 0.000 0.726 187 Y N -0.423 119.505 120.300 -0.620 0.000 2.353 187 Y HA 0.502 5.052 4.550 0.000 0.000 0.340 187 Y C 0.391 175.698 175.900 -0.988 0.000 0.972 187 Y CA -0.443 57.135 58.100 -0.870 0.000 1.157 187 Y CB 1.274 38.868 38.460 -1.444 0.000 1.157 187 Y HN 0.311 nan 8.280 nan 0.000 0.495 188 F N 0.137 119.915 119.950 -0.286 0.000 2.522 188 F HA 0.336 4.863 4.527 0.000 0.000 0.275 188 F C 0.079 175.656 175.800 -0.373 0.000 0.890 188 F CA -0.184 57.631 58.000 -0.308 0.000 1.157 188 F CB 0.084 38.918 39.000 -0.276 0.000 1.117 188 F HN 0.207 nan 8.300 nan 0.000 0.787 189 F N -1.908 118.172 119.950 0.217 0.000 2.518 189 F HA 0.333 4.860 4.527 -0.000 0.000 0.338 189 F C -0.910 175.011 175.800 0.201 0.000 1.065 189 F CA -1.290 56.844 58.000 0.223 0.000 1.012 189 F CB 0.462 39.603 39.000 0.234 0.000 1.297 189 F HN -0.200 nan 8.300 nan 0.000 0.489 190 W N 1.772 123.418 121.300 0.577 0.000 2.085 190 W HA 0.271 4.931 4.660 0.000 0.000 0.392 190 W C -0.725 176.018 176.519 0.373 0.000 0.862 190 W CA -0.398 57.238 57.345 0.484 0.000 1.542 190 W CB 0.008 29.741 29.460 0.455 0.000 1.672 190 W HN 0.114 nan 8.180 nan 0.000 0.309 191 D N 2.276 122.961 120.400 0.474 0.000 2.313 191 D HA 0.414 5.054 4.640 0.000 0.000 0.239 191 D C 0.021 176.489 176.300 0.280 0.000 1.142 191 D CA 0.105 54.298 54.000 0.321 0.000 0.847 191 D CB 1.282 42.227 40.800 0.242 0.000 1.082 191 D HN 0.252 nan 8.370 nan 0.000 0.480 192 A N 3.856 126.824 122.820 0.247 0.000 2.306 192 A HA 0.680 5.000 4.320 0.000 0.000 0.330 192 A C -2.467 175.157 177.584 0.067 0.000 1.146 192 A CA -1.470 50.678 52.037 0.186 0.000 0.827 192 A CB 1.064 20.182 19.000 0.195 0.000 1.178 192 A HN 0.311 nan 8.150 nan 0.000 0.490 193 P HA 0.306 nan 4.420 nan 0.000 0.288 193 P C -0.832 176.375 177.300 -0.154 0.000 1.363 193 P CA -0.043 63.025 63.100 -0.054 0.000 0.837 193 P CB 1.030 32.724 31.700 -0.011 0.000 0.981 194 V N 4.453 124.177 119.914 -0.318 0.000 2.407 194 V HA 0.152 4.273 4.120 0.000 0.000 0.278 194 V C 1.834 177.810 176.094 -0.196 0.000 1.037 194 V CA 0.243 62.275 62.300 -0.447 0.000 0.900 194 V CB 1.272 32.377 31.823 -1.198 0.000 0.983 194 V HN 0.604 nan 8.190 nan 0.000 0.459 195 T N 1.138 115.656 114.554 -0.060 0.000 3.051 195 T HA 0.443 4.794 4.350 0.000 0.000 0.255 195 T C 0.692 175.504 174.700 0.186 0.000 1.085 195 T CA 0.540 62.692 62.100 0.087 0.000 1.109 195 T CB 0.454 69.333 68.868 0.019 0.000 0.921 195 T HN 1.063 nan 8.240 nan 0.000 0.488 196 G N -0.162 108.693 108.800 0.091 0.000 2.342 196 G HA2 0.490 4.450 3.960 0.000 0.000 0.297 196 G HA3 0.490 4.450 3.960 0.000 0.000 0.297 196 G C -2.231 172.636 174.900 -0.054 0.000 1.313 196 G CA -0.450 44.637 45.100 -0.022 0.000 0.830 196 G HN 0.293 nan 8.290 nan 0.000 0.506 197 V N 0.453 120.294 119.914 -0.122 0.000 2.638 197 V HA 0.595 4.715 4.120 0.000 0.000 0.306 197 V C -0.385 175.558 176.094 -0.252 0.000 1.052 197 V CA -0.836 61.329 62.300 -0.226 0.000 0.885 197 V CB 1.855 33.541 31.823 -0.229 0.000 0.999 197 V HN 0.681 nan 8.190 nan 0.000 0.424 198 K N 4.573 124.811 120.400 -0.270 0.000 2.221 198 K HA 0.651 4.972 4.320 0.000 0.000 0.258 198 K C -1.289 175.197 176.600 -0.189 0.000 0.944 198 K CA -0.755 55.418 56.287 -0.190 0.000 0.823 198 K CB 2.036 34.457 32.500 -0.132 0.000 1.113 198 K HN 0.414 nan 8.250 nan 0.000 0.431 199 I N 2.408 122.904 120.570 -0.123 0.000 2.354 199 I HA 0.119 4.289 4.170 0.000 0.000 0.286 199 I C 0.482 176.579 176.117 -0.034 0.000 1.007 199 I CA 0.316 61.578 61.300 -0.062 0.000 1.167 199 I CB 0.275 38.246 38.000 -0.048 0.000 1.320 199 I HN 0.981 nan 8.210 nan 0.000 0.458 200 D N 3.999 124.393 120.400 -0.011 0.000 2.723 200 D HA -0.036 4.604 4.640 0.000 0.000 0.236 200 D C 1.361 177.648 176.300 -0.021 0.000 1.138 200 D CA 1.430 55.426 54.000 -0.006 0.000 0.676 200 D CB -1.731 39.067 40.800 -0.003 0.000 1.069 200 D HN 1.478 nan 8.370 nan 0.000 0.430 201 G N -2.621 106.160 108.800 -0.032 0.000 2.253 201 G HA2 0.300 4.260 3.960 0.000 0.000 0.251 201 G HA3 0.300 4.260 3.960 0.000 0.000 0.251 201 G C 0.871 175.744 174.900 -0.045 0.000 0.998 201 G CA 1.551 46.630 45.100 -0.035 0.000 0.621 201 G HN 2.416 nan 8.290 nan 0.000 0.524 202 S N 0.750 116.420 115.700 -0.051 0.000 2.508 202 S HA 0.583 5.053 4.470 0.000 0.000 0.284 202 S C -0.217 174.336 174.600 -0.078 0.000 1.192 202 S CA -0.314 57.852 58.200 -0.056 0.000 1.070 202 S CB 0.670 63.841 63.200 -0.049 0.000 1.004 202 S HN 0.201 nan 8.310 nan 0.000 0.493 203 D N 2.380 122.731 120.400 -0.081 0.000 2.363 203 D HA 0.330 4.971 4.640 0.000 0.000 0.263 203 D C 0.776 177.007 176.300 -0.117 0.000 1.258 203 D CA 0.382 54.321 54.000 -0.102 0.000 0.907 203 D CB 1.171 41.917 40.800 -0.089 0.000 1.107 203 D HN 0.611 nan 8.370 nan 0.000 0.495 204 A N 1.663 124.393 122.820 -0.149 0.000 2.423 204 A HA 0.480 4.800 4.320 0.000 0.000 0.246 204 A C 0.762 178.230 177.584 -0.193 0.000 1.278 204 A CA 0.300 52.242 52.037 -0.159 0.000 0.903 204 A CB -0.080 18.816 19.000 -0.174 0.000 0.997 204 A HN 0.606 nan 8.150 nan 0.000 0.510 205 S N -0.551 114.940 115.700 -0.347 0.000 2.635 205 S HA 0.513 4.983 4.470 0.000 0.000 0.327 205 S C -0.749 173.668 174.600 -0.305 0.000 0.917 205 S CA -0.667 57.377 58.200 -0.260 0.000 0.827 205 S CB -0.122 63.004 63.200 -0.123 0.000 1.065 205 S HN 0.155 nan 8.310 nan 0.000 0.474 206 F N 1.612 121.577 119.950 0.025 0.000 2.378 206 F HA 0.570 5.097 4.527 0.000 0.000 0.325 206 F C 1.061 176.870 175.800 0.015 0.000 1.097 206 F CA 0.213 58.233 58.000 0.033 0.000 1.079 206 F CB 1.120 40.124 39.000 0.007 0.000 1.240 206 F HN 0.699 nan 8.300 nan 0.000 0.519 207 D N 1.158 121.696 120.400 0.229 0.000 2.411 207 D HA 0.499 5.139 4.640 0.000 0.000 0.225 207 D C 0.369 176.736 176.300 0.113 0.000 1.156 207 D CA 0.078 54.152 54.000 0.123 0.000 0.874 207 D CB 0.110 40.968 40.800 0.096 0.000 1.034 207 D HN 1.065 nan 8.370 nan 0.000 0.502 208 G N 0.063 108.916 108.800 0.089 0.000 2.719 208 G HA2 0.453 4.413 3.960 0.000 0.000 0.686 208 G HA3 0.453 4.413 3.960 0.000 0.000 0.686 208 G C 0.226 175.157 174.900 0.052 0.000 1.201 208 G CA -0.263 44.870 45.100 0.055 0.000 0.768 208 G HN 1.796 nan 8.290 nan 0.000 0.629 209 A N 0.907 123.727 122.820 0.000 0.000 2.425 209 A HA 0.646 4.966 4.320 0.000 0.000 0.249 209 A C 0.533 178.022 177.584 -0.159 0.000 1.084 209 A CA 0.897 52.897 52.037 -0.062 0.000 0.781 209 A CB 1.169 20.139 19.000 -0.051 0.000 1.019 209 A HN 1.606 nan 8.150 nan 0.000 0.490 210 Q N 1.522 121.103 119.800 -0.366 0.000 2.293 210 Q HA 0.595 4.936 4.340 0.000 0.000 0.261 210 Q C -0.296 175.564 176.000 -0.234 0.000 0.960 210 Q CA -0.042 55.465 55.803 -0.494 0.000 0.882 210 Q CB 1.488 29.465 28.738 -1.268 0.000 1.275 210 Q HN 0.988 nan 8.270 nan 0.000 0.445 211 A N 4.274 127.033 122.820 -0.102 0.000 2.491 211 A HA 0.436 4.756 4.320 0.000 0.000 0.261 211 A C -1.053 176.637 177.584 0.177 0.000 1.101 211 A CA 0.035 52.095 52.037 0.039 0.000 0.772 211 A CB -0.360 18.659 19.000 0.031 0.000 1.043 211 A HN 0.574 nan 8.150 nan 0.000 0.501 212 F N 1.559 121.422 119.950 -0.145 0.000 2.426 212 F HA 0.325 4.853 4.527 0.001 0.000 0.348 212 F C 0.783 176.580 175.800 -0.005 0.000 1.124 212 F CA -0.492 57.448 58.000 -0.100 0.000 1.008 212 F CB 1.919 40.831 39.000 -0.146 0.000 1.139 212 F HN 0.474 nan 8.300 nan 0.000 0.452 213 T N 5.438 120.047 114.554 0.092 0.000 2.752 213 T HA 0.267 4.617 4.350 0.000 0.000 0.295 213 T C 0.489 175.290 174.700 0.169 0.000 0.923 213 T CA -0.274 61.899 62.100 0.122 0.000 1.112 213 T CB 0.050 68.882 68.868 -0.059 0.000 0.884 213 T HN 0.129 nan 8.240 nan 0.000 0.525 214 I N 4.371 125.114 120.570 0.289 0.000 2.389 214 I HA 0.155 4.325 4.170 0.000 0.000 0.295 214 I C 0.491 176.795 176.117 0.310 0.000 1.117 214 I CA -0.132 61.342 61.300 0.290 0.000 1.317 214 I CB -0.214 37.990 38.000 0.340 0.000 1.431 214 I HN 0.581 nan 8.210 nan 0.000 0.521 215 D N 4.794 125.323 120.400 0.216 0.000 2.446 215 D HA 0.135 4.776 4.640 0.000 0.000 0.251 215 D C 1.324 177.725 176.300 0.169 0.000 1.137 215 D CA -0.305 53.818 54.000 0.204 0.000 0.890 215 D CB 1.199 42.088 40.800 0.148 0.000 1.071 215 D HN 0.593 nan 8.370 nan 0.000 0.528 216 T N -0.277 114.386 114.554 0.181 0.000 2.977 216 T HA -0.021 4.329 4.350 0.000 0.000 0.271 216 T C 1.638 176.422 174.700 0.140 0.000 1.105 216 T CA 0.809 63.008 62.100 0.165 0.000 1.116 216 T CB 0.020 69.029 68.868 0.235 0.000 0.878 216 T HN 0.294 nan 8.240 nan 0.000 0.509 217 G N 0.225 109.099 108.800 0.123 0.000 3.141 217 G HA2 0.318 4.278 3.960 0.000 0.000 0.218 217 G HA3 0.318 4.278 3.960 0.000 0.000 0.218 217 G C 0.200 175.133 174.900 0.055 0.000 1.170 217 G CA -0.177 44.967 45.100 0.072 0.000 0.769 217 G HN 0.503 nan 8.290 nan 0.000 0.546 218 T N 0.609 115.209 114.554 0.078 0.000 2.885 218 T HA 0.264 4.615 4.350 0.000 0.000 0.285 218 T C 1.071 175.812 174.700 0.068 0.000 1.019 218 T CA -0.652 61.494 62.100 0.076 0.000 1.010 218 T CB 1.899 70.820 68.868 0.089 0.000 1.022 218 T HN 0.230 nan 8.240 nan 0.000 0.466 219 N N 1.712 120.443 118.700 0.051 0.000 2.245 219 N HA 0.028 4.768 4.740 0.000 0.000 0.185 219 N C 0.321 175.789 175.510 -0.070 0.000 1.036 219 N CA 0.748 53.771 53.050 -0.046 0.000 0.857 219 N CB -0.622 37.769 38.487 -0.160 0.000 1.015 219 N HN 0.435 nan 8.380 nan 0.000 0.436 220 F N 0.157 120.168 119.950 0.101 0.000 2.399 220 F HA 0.284 4.811 4.527 0.000 0.000 0.313 220 F C 0.411 176.301 175.800 0.150 0.000 1.202 220 F CA -0.788 57.285 58.000 0.122 0.000 1.192 220 F CB 0.272 39.326 39.000 0.090 0.000 1.256 220 F HN -0.111 nan 8.300 nan 0.000 0.558 221 F N 3.754 123.852 119.950 0.248 0.000 2.335 221 F HA 0.395 4.922 4.527 0.000 0.000 0.365 221 F C -0.309 175.526 175.800 0.057 0.000 1.122 221 F CA -1.214 56.845 58.000 0.098 0.000 1.151 221 F CB -0.432 38.568 39.000 -0.001 0.000 1.282 221 F HN 0.066 nan 8.300 nan 0.000 0.513 222 I N 5.699 126.439 120.570 0.283 0.000 2.395 222 I HA 0.583 4.753 4.170 0.000 0.000 0.289 222 I C 0.070 176.202 176.117 0.025 0.000 1.023 222 I CA -0.408 60.961 61.300 0.115 0.000 1.350 222 I CB 0.828 38.838 38.000 0.015 0.000 1.409 222 I HN 0.689 nan 8.210 nan 0.000 0.507 223 A N 8.356 131.145 122.820 -0.051 0.000 2.608 223 A HA 0.733 5.054 4.320 0.000 0.000 0.292 223 A C -2.881 174.556 177.584 -0.245 0.000 1.066 223 A CA -1.242 50.614 52.037 -0.302 0.000 0.676 223 A CB 1.728 20.668 19.000 -0.099 0.000 1.277 223 A HN 0.388 nan 8.150 nan 0.000 0.413 224 P HA 0.100 nan 4.420 nan 0.000 0.268 224 P C 1.148 178.480 177.300 0.054 0.000 1.204 224 P CA 0.683 63.679 63.100 -0.172 0.000 0.768 224 P CB 0.840 32.420 31.700 -0.202 0.000 0.842 225 S N 1.830 117.565 115.700 0.058 0.000 2.420 225 S HA -0.227 4.243 4.470 0.000 0.000 0.237 225 S C 1.849 176.549 174.600 0.167 0.000 1.023 225 S CA 1.770 60.046 58.200 0.127 0.000 0.991 225 S CB -1.420 61.831 63.200 0.084 0.000 0.792 225 S HN 0.576 nan 8.310 nan 0.000 0.488 226 S N 0.918 116.710 115.700 0.153 0.000 2.387 226 S HA -0.041 4.429 4.470 0.000 0.000 0.226 226 S C 1.569 176.303 174.600 0.223 0.000 1.026 226 S CA 0.701 58.999 58.200 0.164 0.000 0.972 226 S CB -0.956 62.331 63.200 0.145 0.000 0.814 226 S HN 0.540 nan 8.310 nan 0.000 0.477 227 F N 2.960 123.005 119.950 0.158 0.000 2.146 227 F HA 0.149 4.676 4.527 0.000 0.000 0.298 227 F C 2.532 178.428 175.800 0.160 0.000 1.096 227 F CA 0.884 59.016 58.000 0.221 0.000 1.275 227 F CB -0.894 38.345 39.000 0.399 0.000 1.008 227 F HN 0.294 nan 8.300 nan 0.000 0.480 228 A N -0.102 122.899 122.820 0.302 0.000 1.908 228 A HA -0.234 4.086 4.320 0.000 0.000 0.218 228 A C 2.099 179.661 177.584 -0.037 0.000 1.181 228 A CA 1.886 54.025 52.037 0.169 0.000 0.627 228 A CB -0.945 18.251 19.000 0.327 0.000 0.818 228 A HN 0.425 nan 8.150 nan 0.000 0.445 229 E N 0.336 120.558 120.200 0.037 0.000 2.085 229 E HA -0.164 4.186 4.350 0.000 0.000 0.194 229 E C 1.948 178.472 176.600 -0.127 0.000 0.994 229 E CA 1.603 57.980 56.400 -0.037 0.000 0.801 229 E CB -0.272 29.469 29.700 0.068 0.000 0.743 229 E HN 0.631 nan 8.360 nan 0.000 0.453 230 K N -0.514 119.815 120.400 -0.118 0.000 2.097 230 K HA -0.086 4.235 4.320 0.000 0.000 0.206 230 K C 2.110 178.582 176.600 -0.214 0.000 1.049 230 K CA 1.294 57.485 56.287 -0.161 0.000 0.933 230 K CB -0.086 32.308 32.500 -0.177 0.000 0.717 230 K HN 0.034 nan 8.250 nan 0.000 0.442 231 V N 0.606 120.356 119.914 -0.275 0.000 2.379 231 V HA -0.178 3.943 4.120 0.000 0.000 0.245 231 V C 2.172 178.143 176.094 -0.205 0.000 1.044 231 V CA 1.219 63.392 62.300 -0.212 0.000 1.036 231 V CB -0.016 31.717 31.823 -0.151 0.000 0.664 231 V HN 0.074 nan 8.190 nan 0.000 0.453 232 V N 0.478 120.216 119.914 -0.293 0.000 2.343 232 V HA -0.267 3.853 4.120 0.000 0.000 0.247 232 V C 2.948 178.858 176.094 -0.307 0.000 1.051 232 V CA 2.499 64.531 62.300 -0.445 0.000 1.036 232 V CB -1.068 30.306 31.823 -0.748 0.000 0.654 232 V HN 0.688 nan 8.190 nan 0.000 0.451 233 K N 0.252 120.519 120.400 -0.221 0.000 2.063 233 K HA 0.024 4.344 4.320 0.000 0.000 0.208 233 K C 1.734 178.260 176.600 -0.123 0.000 1.048 233 K CA 1.582 57.784 56.287 -0.140 0.000 0.928 233 K CB -1.051 31.388 32.500 -0.102 0.000 0.713 233 K HN 0.654 nan 8.250 nan 0.000 0.442 234 A N 1.082 123.822 122.820 -0.133 0.000 2.916 234 A HA 0.451 4.771 4.320 0.000 0.000 0.254 234 A C -1.653 175.870 177.584 -0.103 0.000 1.544 234 A CA 0.111 52.086 52.037 -0.103 0.000 1.224 234 A CB -0.052 18.886 19.000 -0.104 0.000 1.012 234 A HN 0.523 nan 8.150 nan 0.000 0.636 235 P HA 0.009 nan 4.420 nan 0.000 0.535 235 P C -0.064 177.229 177.300 -0.012 0.000 0.965 235 P CA 0.314 63.386 63.100 -0.046 0.000 2.509 235 P CB 0.148 31.839 31.700 -0.016 0.000 1.141 236 D N 0.527 120.946 120.400 0.032 0.000 2.325 236 D HA 0.286 4.926 4.640 0.000 0.000 0.225 236 D C 0.585 176.917 176.300 0.054 0.000 1.096 236 D CA -0.238 53.792 54.000 0.051 0.000 0.844 236 D CB -0.184 40.662 40.800 0.077 0.000 0.925 236 D HN 0.110 nan 8.370 nan 0.000 0.513 237 A N 0.371 123.200 122.820 0.015 0.000 2.466 237 A HA 0.382 4.702 4.320 0.000 0.000 0.238 237 A C 0.394 178.049 177.584 0.119 0.000 1.074 237 A CA 0.008 52.076 52.037 0.052 0.000 0.774 237 A CB 0.178 19.169 19.000 -0.016 0.000 1.015 237 A HN 0.163 nan 8.150 nan 0.000 0.498 238 T N 1.865 116.496 114.554 0.129 0.000 2.799 238 T HA 0.378 4.728 4.350 0.000 0.000 0.286 238 T C -0.026 174.736 174.700 0.105 0.000 0.973 238 T CA -0.262 61.900 62.100 0.103 0.000 1.035 238 T CB 0.881 69.786 68.868 0.062 0.000 0.932 238 T HN 0.709 nan 8.240 nan 0.000 0.469 239 E N 2.305 122.535 120.200 0.050 0.000 2.249 239 E HA 0.507 4.857 4.350 0.000 0.000 0.280 239 E C -0.411 176.092 176.600 -0.161 0.000 1.016 239 E CA -0.541 55.760 56.400 -0.166 0.000 0.830 239 E CB 0.670 30.300 29.700 -0.118 0.000 1.081 239 E HN 0.731 nan 8.360 nan 0.000 0.395 240 S N 2.750 118.307 115.700 -0.238 0.000 2.685 240 S HA 0.374 4.845 4.470 0.000 0.000 0.282 240 S C -0.421 174.072 174.600 -0.179 0.000 1.159 240 S CA -1.040 57.068 58.200 -0.154 0.000 0.833 240 S CB 1.497 64.637 63.200 -0.099 0.000 1.151 240 S HN 0.481 nan 8.310 nan 0.000 0.485 244 G N -0.940 107.724 108.800 -0.226 0.000 2.352 244 G HA2 0.280 4.240 3.960 0.000 0.000 0.324 244 G HA3 0.280 4.240 3.960 0.000 0.000 0.324 244 G C -1.161 173.578 174.900 -0.267 0.000 1.249 244 G CA -0.188 44.776 45.100 -0.228 0.000 1.053 244 G HN 0.872 nan 8.290 nan 0.000 0.492 245 Y N 0.801 121.148 120.300 0.078 0.000 2.393 245 Y HA 0.686 5.236 4.550 0.001 0.000 0.341 245 Y C 0.968 176.915 175.900 0.080 0.000 0.988 245 Y CA 0.157 58.303 58.100 0.077 0.000 1.078 245 Y CB 2.557 41.075 38.460 0.097 0.000 1.203 245 Y HN 0.871 nan 8.280 nan 0.000 0.453 246 T N 0.053 114.715 114.554 0.181 0.000 2.924 246 T HA 0.866 5.217 4.350 0.000 0.000 0.291 246 T C -0.720 174.043 174.700 0.105 0.000 1.045 246 T CA -0.826 61.352 62.100 0.131 0.000 1.015 246 T CB 1.501 70.425 68.868 0.093 0.000 1.103 246 T HN 0.718 nan 8.240 nan 0.000 0.496 247 V N -2.545 117.428 119.914 0.097 0.000 3.147 247 V HA 0.822 4.942 4.120 0.000 0.000 0.306 247 V C -3.249 172.925 176.094 0.133 0.000 1.209 247 V CA -3.021 59.349 62.300 0.118 0.000 1.023 247 V CB 1.692 33.587 31.823 0.119 0.000 1.059 247 V HN 0.767 nan 8.190 nan 0.000 0.435 248 P HA 0.305 nan 4.420 nan 0.000 0.271 248 P C 0.767 178.143 177.300 0.127 0.000 1.216 248 P CA -0.064 63.096 63.100 0.101 0.000 0.771 248 P CB 0.959 32.700 31.700 0.069 0.000 0.864 249 c N 1.528 120.191 118.600 0.105 0.000 2.410 249 c HA -0.121 4.449 4.570 0.000 0.000 0.281 249 c C 2.666 176.815 174.090 0.099 0.000 1.318 249 c CA 1.784 58.184 56.329 0.117 0.000 1.776 249 c CB -1.772 40.790 42.510 0.087 0.000 1.942 249 c HN 0.671 nan 8.230 nan 0.000 0.508 250 S N 0.298 116.031 115.700 0.056 0.000 2.481 250 S HA -0.112 4.358 4.470 0.000 0.000 0.231 250 S C 1.693 176.278 174.600 -0.024 0.000 0.996 250 S CA 0.928 59.139 58.200 0.019 0.000 0.942 250 S CB -0.414 62.788 63.200 0.002 0.000 0.768 250 S HN 0.702 nan 8.310 nan 0.000 0.520 251 K N 0.100 120.473 120.400 -0.044 0.000 2.097 251 K HA -0.029 4.291 4.320 0.000 0.000 0.205 251 K C 0.765 177.084 176.600 -0.467 0.000 1.050 251 K CA 1.365 57.494 56.287 -0.264 0.000 0.938 251 K CB -0.147 32.160 32.500 -0.321 0.000 0.718 251 K HN 0.562 nan 8.250 nan 0.000 0.442 252 Y N -0.711 119.584 120.300 -0.008 0.000 2.467 252 Y HA 0.079 4.629 4.550 0.001 0.000 0.250 252 Y C 2.419 178.316 175.900 -0.004 0.000 1.155 252 Y CA 0.433 58.526 58.100 -0.011 0.000 1.249 252 Y CB -0.062 38.388 38.460 -0.016 0.000 1.146 252 Y HN 0.127 nan 8.280 nan 0.000 0.524 253 Q N 1.395 121.251 119.800 0.095 0.000 2.103 253 Q HA -0.203 4.137 4.340 0.000 0.000 0.213 253 Q C 0.829 176.853 176.000 0.040 0.000 1.008 253 Q CA 2.113 57.953 55.803 0.061 0.000 0.879 253 Q CB -1.691 27.068 28.738 0.034 0.000 0.946 253 Q HN 0.628 nan 8.270 nan 0.000 0.413 254 D N -1.123 119.287 120.400 0.016 0.000 2.280 254 D HA 0.613 5.253 4.640 0.000 0.000 0.236 254 D C 0.379 176.686 176.300 0.012 0.000 1.082 254 D CA 0.353 54.356 54.000 0.006 0.000 0.834 254 D CB 0.807 41.601 40.800 -0.010 0.000 1.100 254 D HN 0.830 nan 8.370 nan 0.000 0.486 255 K N 0.646 121.067 120.400 0.035 0.000 2.614 255 K HA 0.396 4.716 4.320 0.000 0.000 0.198 255 K C 0.792 177.412 176.600 0.033 0.000 1.338 255 K CA 0.176 56.477 56.287 0.023 0.000 1.066 255 K CB -0.405 32.101 32.500 0.010 0.000 1.119 255 K HN 0.551 nan 8.250 nan 0.000 0.609 256 T N 3.037 117.624 114.554 0.055 0.000 2.888 256 T HA 0.355 4.705 4.350 0.000 0.000 0.301 256 T C 0.535 175.281 174.700 0.076 0.000 1.001 256 T CA 0.795 62.932 62.100 0.062 0.000 1.147 256 T CB 1.011 69.926 68.868 0.078 0.000 0.931 256 T HN 0.628 nan 8.240 nan 0.000 0.541 257 T N 0.604 115.207 114.554 0.081 0.000 2.888 257 T HA 0.678 5.029 4.350 0.000 0.000 0.284 257 T C -0.865 173.944 174.700 0.182 0.000 1.017 257 T CA -0.960 61.212 62.100 0.122 0.000 1.022 257 T CB 1.091 70.009 68.868 0.083 0.000 1.013 257 T HN 0.412 nan 8.240 nan 0.000 0.465 258 F N 1.812 121.819 119.950 0.095 0.000 2.444 258 F HA 0.668 5.195 4.527 0.000 0.000 0.342 258 F C -0.576 175.332 175.800 0.180 0.000 1.121 258 F CA -0.404 57.678 58.000 0.136 0.000 0.997 258 F CB 1.664 40.791 39.000 0.213 0.000 1.130 258 F HN 0.682 nan 8.300 nan 0.000 0.454 259 S N 6.668 122.242 115.700 -0.210 0.000 2.605 259 S HA 0.486 4.956 4.470 0.000 0.000 0.308 259 S C -1.347 173.074 174.600 -0.298 0.000 1.113 259 S CA -0.549 57.588 58.200 -0.105 0.000 1.049 259 S CB 1.430 64.584 63.200 -0.076 0.000 1.001 259 S HN 0.593 nan 8.310 nan 0.000 0.480 260 L N 4.397 125.572 121.223 -0.080 0.000 2.290 260 L HA 0.517 4.857 4.340 0.000 0.000 0.284 260 L C -0.742 176.030 176.870 -0.163 0.000 1.078 260 L CA -0.132 54.639 54.840 -0.115 0.000 0.815 260 L CB 1.073 43.139 42.059 0.012 0.000 1.162 260 L HN 0.450 nan 8.230 nan 0.000 0.435 261 V N 7.284 127.094 119.914 -0.172 0.000 2.334 261 V HA 0.274 4.394 4.120 0.000 0.000 0.281 261 V C 0.645 176.644 176.094 -0.158 0.000 1.016 261 V CA -0.287 61.928 62.300 -0.142 0.000 0.832 261 V CB 1.393 33.152 31.823 -0.105 0.000 0.999 261 V HN 0.655 nan 8.190 nan 0.000 0.439 262 L N 2.365 123.494 121.223 -0.157 0.000 2.910 262 L HA 0.336 4.677 4.340 0.000 0.000 0.252 262 L C 0.608 177.434 176.870 -0.072 0.000 1.195 262 L CA -0.348 54.408 54.840 -0.141 0.000 1.003 262 L CB -0.050 41.910 42.059 -0.164 0.000 1.328 262 L HN 0.587 nan 8.230 nan 0.000 0.540 263 D N 2.376 122.778 120.400 0.003 0.000 2.528 263 D HA -0.169 4.471 4.640 0.000 0.000 0.092 263 D C 0.322 176.621 176.300 -0.002 0.000 0.905 263 D CA 1.295 55.296 54.000 0.002 0.000 0.396 263 D CB 0.638 41.443 40.800 0.008 0.000 0.843 263 D HN 0.391 nan 8.370 nan 0.000 0.326 264 T N -0.266 114.283 114.554 -0.009 0.000 2.901 264 T HA 0.735 5.085 4.350 0.000 0.000 0.293 264 T C 0.214 174.899 174.700 -0.025 0.000 1.084 264 T CA -1.015 61.072 62.100 -0.022 0.000 1.008 264 T CB 1.245 70.093 68.868 -0.033 0.000 1.170 264 T HN 0.492 nan 8.240 nan 0.000 0.509 265 I N -1.283 119.260 120.570 -0.045 0.000 2.689 265 I HA 0.814 4.984 4.170 0.000 0.000 0.299 265 I C -1.676 174.388 176.117 -0.089 0.000 1.059 265 I CA -0.975 60.292 61.300 -0.055 0.000 1.055 265 I CB 2.302 40.270 38.000 -0.054 0.000 1.243 265 I HN 0.394 nan 8.210 nan 0.000 0.425 266 D N 3.876 124.232 120.400 -0.074 0.000 2.256 266 D HA 0.564 5.204 4.640 0.000 0.000 0.246 266 D C -0.908 175.339 176.300 -0.089 0.000 1.042 266 D CA -0.215 53.737 54.000 -0.079 0.000 0.841 266 D CB 2.790 43.569 40.800 -0.035 0.000 1.223 266 D HN 0.349 nan 8.370 nan 0.000 0.470 267 V N 2.464 122.308 119.914 -0.116 0.000 2.350 267 V HA 0.417 4.538 4.120 0.000 0.000 0.285 267 V C -0.353 175.849 176.094 0.179 0.000 1.014 267 V CA -0.413 61.810 62.300 -0.129 0.000 0.831 267 V CB 1.334 32.820 31.823 -0.562 0.000 1.000 267 V HN 0.504 nan 8.190 nan 0.000 0.433 268 S N 3.840 119.719 115.700 0.298 0.000 2.532 268 S HA 0.870 5.340 4.470 0.000 0.000 0.301 268 S C -0.436 174.346 174.600 0.303 0.000 1.083 268 S CA -0.760 57.632 58.200 0.319 0.000 1.025 268 S CB 2.219 65.517 63.200 0.163 0.000 1.056 268 S HN 0.796 nan 8.310 nan 0.000 0.494 269 V N -0.802 119.283 119.914 0.286 0.000 2.925 269 V HA 0.716 4.837 4.120 0.000 0.000 0.311 269 V C -3.252 172.869 176.094 0.044 0.000 1.104 269 V CA -3.019 59.298 62.300 0.028 0.000 0.954 269 V CB 1.418 33.188 31.823 -0.089 0.000 1.022 269 V HN 0.541 nan 8.190 nan 0.000 0.427 270 P HA 0.373 nan 4.420 nan 0.000 0.271 270 P C 0.756 178.058 177.300 0.003 0.000 1.216 270 P CA -0.104 62.987 63.100 -0.016 0.000 0.776 270 P CB 0.969 32.622 31.700 -0.079 0.000 0.881 271 I N 2.702 123.314 120.570 0.070 0.000 2.423 271 I HA -0.273 3.897 4.170 0.000 0.000 0.254 271 I C 1.901 178.043 176.117 0.042 0.000 1.151 271 I CA 1.824 63.169 61.300 0.074 0.000 1.421 271 I CB -0.523 37.499 38.000 0.037 0.000 1.079 271 I HN 0.317 nan 8.210 nan 0.000 0.431 272 S N -0.636 115.087 115.700 0.038 0.000 2.447 272 S HA -0.166 4.305 4.470 0.000 0.000 0.233 272 S C 1.856 176.464 174.600 0.013 0.000 1.006 272 S CA 0.771 59.002 58.200 0.052 0.000 0.957 272 S CB -0.507 62.721 63.200 0.048 0.000 0.773 272 S HN 0.465 nan 8.310 nan 0.000 0.507 273 K N 0.282 120.633 120.400 -0.081 0.000 2.444 273 K HA 0.314 4.634 4.320 0.000 0.000 0.193 273 K C 0.939 177.557 176.600 0.030 0.000 1.024 273 K CA 0.218 56.420 56.287 -0.142 0.000 1.077 273 K CB -0.106 31.972 32.500 -0.703 0.000 0.833 273 K HN 0.449 nan 8.250 nan 0.000 0.517 274 M N 0.951 120.600 119.600 0.082 0.000 2.419 274 M HA 0.173 4.653 4.480 0.000 0.000 0.252 274 M C -0.527 175.923 176.300 0.249 0.000 1.143 274 M CA 0.175 55.586 55.300 0.184 0.000 0.985 274 M CB 0.420 33.123 32.600 0.172 0.000 1.489 274 M HN -0.056 nan 8.290 nan 0.000 0.484 275 L N 1.267 122.611 121.223 0.203 0.000 2.356 275 L HA 0.600 4.940 4.340 0.000 0.000 0.277 275 L C -0.928 176.047 176.870 0.175 0.000 0.996 275 L CA -0.529 54.436 54.840 0.208 0.000 0.822 275 L CB 1.867 44.014 42.059 0.146 0.000 1.256 275 L HN 0.095 nan 8.230 nan 0.000 0.413 276 L N 4.484 125.818 121.223 0.185 0.000 2.346 276 L HA 0.578 4.918 4.340 0.000 0.000 0.276 276 L C -2.083 174.875 176.870 0.147 0.000 1.006 276 L CA -1.871 53.063 54.840 0.158 0.000 0.817 276 L CB 2.002 44.159 42.059 0.164 0.000 1.272 276 L HN 0.319 nan 8.230 nan 0.000 0.421 277 P HA 0.040 nan 4.420 nan 0.000 0.310 277 P C 1.065 178.429 177.300 0.107 0.000 1.309 277 P CA 0.613 63.774 63.100 0.102 0.000 0.753 277 P CB 0.300 32.048 31.700 0.080 0.000 1.491 278 S N -1.129 114.588 115.700 0.029 0.000 2.809 278 S HA -0.343 4.127 4.470 0.000 0.000 0.362 278 S C 1.576 176.194 174.600 0.030 0.000 1.564 278 S CA 4.077 62.293 58.200 0.027 0.000 1.116 278 S CB -2.356 60.860 63.200 0.027 0.000 0.900 278 S HN 1.135 nan 8.310 nan 0.000 0.480 279 G N -1.128 107.695 108.800 0.039 0.000 2.141 279 G HA2 -0.172 3.788 3.960 0.000 0.000 0.242 279 G HA3 -0.172 3.788 3.960 0.000 0.000 0.242 279 G C 0.444 175.372 174.900 0.046 0.000 0.982 279 G CA 1.053 46.179 45.100 0.044 0.000 0.662 279 G HN 0.707 nan 8.290 nan 0.000 0.527 280 E N -0.100 120.127 120.200 0.044 0.000 2.340 280 E HA 0.078 4.429 4.350 0.000 0.000 0.194 280 E C 0.727 177.362 176.600 0.057 0.000 0.996 280 E CA 0.864 57.291 56.400 0.045 0.000 0.869 280 E CB 0.329 30.051 29.700 0.036 0.000 0.835 280 E HN 0.443 nan 8.360 nan 0.000 0.493 281 T N 1.047 115.639 114.554 0.063 0.000 2.792 281 T HA 0.355 4.705 4.350 0.000 0.000 0.280 281 T C -0.480 174.274 174.700 0.091 0.000 0.990 281 T CA -0.370 61.775 62.100 0.074 0.000 0.960 281 T CB 1.526 70.433 68.868 0.065 0.000 0.939 281 T HN -0.014 nan 8.240 nan 0.000 0.439 282 c N 4.328 122.992 118.600 0.106 0.000 2.411 282 c HA 0.686 5.256 4.570 0.000 0.000 0.330 282 c C 0.296 174.473 174.090 0.146 0.000 1.224 282 c CA -0.873 55.532 56.329 0.126 0.000 1.770 282 c CB 0.722 43.311 42.510 0.130 0.000 2.297 282 c HN 0.912 nan 8.230 nan 0.000 0.507 283 M N 3.494 123.200 119.600 0.178 0.000 2.472 283 M HA 0.517 4.997 4.480 0.000 0.000 0.331 283 M C -0.941 175.541 176.300 0.304 0.000 1.170 283 M CA -0.402 55.026 55.300 0.214 0.000 1.009 283 M CB 1.093 33.816 32.600 0.205 0.000 1.672 283 M HN 0.680 nan 8.290 nan 0.000 0.453 284 F N 5.004 125.026 119.950 0.120 0.000 2.412 284 F HA 0.243 4.770 4.527 0.001 0.000 0.348 284 F C 0.963 176.878 175.800 0.191 0.000 1.102 284 F CA -0.944 57.114 58.000 0.098 0.000 1.196 284 F CB 0.564 39.591 39.000 0.044 0.000 1.144 284 F HN 0.661 nan 8.300 nan 0.000 0.541 285 I N 3.109 123.644 120.570 -0.058 0.000 2.850 285 I HA -0.008 4.162 4.170 0.000 0.000 0.266 285 I C -0.133 175.935 176.117 -0.081 0.000 1.257 285 I CA 0.592 61.954 61.300 0.104 0.000 1.465 285 I CB -0.687 37.411 38.000 0.163 0.000 1.091 285 I HN 0.137 nan 8.210 nan 0.000 0.467 286 V N 3.547 123.036 119.914 -0.710 0.000 2.372 286 V HA 0.234 4.355 4.120 0.000 0.000 0.261 286 V C -0.091 175.957 176.094 -0.076 0.000 1.055 286 V CA -0.268 61.758 62.300 -0.457 0.000 0.930 286 V CB 0.702 32.071 31.823 -0.757 0.000 1.031 286 V HN 0.204 nan 8.190 nan 0.000 0.479 287 L N 9.749 130.978 121.223 0.010 0.000 2.264 287 L HA 0.551 4.892 4.340 0.000 0.000 0.289 287 L C -2.100 174.794 176.870 0.040 0.000 1.044 287 L CA -1.725 53.099 54.840 -0.026 0.000 0.807 287 L CB 1.769 43.732 42.059 -0.161 0.000 1.192 287 L HN 0.384 nan 8.230 nan 0.000 0.425 288 P HA 0.184 nan 4.420 nan 0.000 0.276 288 P C -1.147 176.148 177.300 -0.008 0.000 1.243 288 P CA -0.233 62.913 63.100 0.077 0.000 0.768 288 P CB 1.191 32.963 31.700 0.120 0.000 0.856 289 D N 1.626 122.009 120.400 -0.029 0.000 2.449 289 D HA 0.565 5.205 4.640 0.000 0.000 0.250 289 D C 0.971 177.234 176.300 -0.063 0.000 1.050 289 D CA -0.777 53.185 54.000 -0.064 0.000 1.024 289 D CB 1.079 41.815 40.800 -0.106 0.000 1.218 289 D HN 0.306 nan 8.370 nan 0.000 0.566 290 G N -0.831 107.931 108.800 -0.065 0.000 3.575 290 G HA2 0.449 4.409 3.960 0.000 0.000 0.273 290 G HA3 0.449 4.409 3.960 0.000 0.000 0.273 290 G C 0.420 175.280 174.900 -0.067 0.000 1.053 290 G CA 0.037 45.106 45.100 -0.051 0.000 0.803 290 G HN 0.455 nan 8.290 nan 0.000 0.528 298 Q N 0.178 119.788 119.800 -0.317 0.000 2.257 298 Q HA 0.800 5.140 4.340 0.000 0.000 0.255 298 Q C -0.870 174.805 176.000 -0.540 0.000 0.920 298 Q CA -0.525 55.096 55.803 -0.304 0.000 0.927 298 Q CB 0.139 28.749 28.738 -0.213 0.000 1.229 298 Q HN 0.594 nan 8.270 nan 0.000 0.433 299 F N 1.859 121.561 119.950 -0.415 0.000 2.382 299 F HA 0.591 5.118 4.527 0.001 0.000 0.361 299 F C -0.087 175.406 175.800 -0.512 0.000 1.109 299 F CA -0.853 56.735 58.000 -0.687 0.000 1.031 299 F CB 1.324 39.484 39.000 -1.399 0.000 1.234 299 F HN 0.500 nan 8.300 nan 0.000 0.445 300 I N 4.057 124.474 120.570 -0.255 0.000 2.439 300 I HA 0.312 4.482 4.170 0.000 0.000 0.285 300 I C -0.907 175.021 176.117 -0.315 0.000 1.021 300 I CA -0.920 60.265 61.300 -0.192 0.000 1.091 300 I CB 1.903 39.842 38.000 -0.102 0.000 1.242 300 I HN 0.140 nan 8.210 nan 0.000 0.439 301 V N 6.233 125.938 119.914 -0.348 0.000 2.339 301 V HA 0.402 4.522 4.120 0.000 0.000 0.261 301 V C 0.930 176.972 176.094 -0.087 0.000 1.058 301 V CA -0.314 61.681 62.300 -0.508 0.000 0.897 301 V CB 0.415 32.021 31.823 -0.361 0.000 1.052 301 V HN 0.868 nan 8.190 nan 0.000 0.480 302 G N 3.583 112.382 108.800 -0.003 0.000 2.537 302 G HA2 0.248 4.209 3.960 0.000 0.000 0.297 302 G HA3 0.248 4.209 3.960 0.000 0.000 0.297 302 G C 0.830 175.819 174.900 0.148 0.000 1.310 302 G CA -0.161 44.996 45.100 0.096 0.000 1.027 302 G HN 0.774 nan 8.290 nan 0.000 0.505 303 N N -0.824 117.941 118.700 0.108 0.000 2.348 303 N HA -0.131 4.609 4.740 0.000 0.000 0.185 303 N C 1.836 177.363 175.510 0.030 0.000 1.019 303 N CA 1.103 54.199 53.050 0.077 0.000 0.880 303 N CB -0.249 38.283 38.487 0.075 0.000 0.965 303 N HN 0.390 nan 8.380 nan 0.000 0.437 304 L N -1.864 119.383 121.223 0.039 0.000 2.265 304 L HA -0.053 4.287 4.340 0.000 0.000 0.215 304 L C 1.719 178.674 176.870 0.141 0.000 1.117 304 L CA 0.993 55.834 54.840 0.002 0.000 0.782 304 L CB -0.324 41.702 42.059 -0.055 0.000 0.914 304 L HN 0.222 nan 8.230 nan 0.000 0.441 305 F N -0.313 119.720 119.950 0.139 0.000 2.453 305 F HA 0.100 4.627 4.527 0.000 0.000 0.284 305 F C 2.019 178.040 175.800 0.368 0.000 1.065 305 F CA 0.471 58.685 58.000 0.357 0.000 1.411 305 F CB 0.126 39.388 39.000 0.437 0.000 1.131 305 F HN -0.222 nan 8.300 nan 0.000 0.582 306 L N 1.368 122.820 121.223 0.381 0.000 2.275 306 L HA -0.139 4.201 4.340 0.000 0.000 0.215 306 L C 2.428 179.325 176.870 0.045 0.000 1.119 306 L CA 1.115 56.151 54.840 0.327 0.000 0.790 306 L CB -0.732 41.450 42.059 0.204 0.000 0.919 306 L HN 0.210 nan 8.230 nan 0.000 0.443 307 R N -0.252 120.086 120.500 -0.269 0.000 2.241 307 R HA -0.157 4.183 4.340 0.000 0.000 0.224 307 R C 1.509 177.430 176.300 -0.631 0.000 1.101 307 R CA 1.368 57.157 56.100 -0.518 0.000 0.995 307 R CB -0.692 29.181 30.300 -0.712 0.000 0.870 307 R HN 0.188 nan 8.270 nan 0.000 0.463 308 F N 0.253 120.010 119.950 -0.322 0.000 2.802 308 F HA 0.269 4.796 4.527 0.001 0.000 0.300 308 F C 0.153 175.437 175.800 -0.859 0.000 1.168 308 F CA 0.002 57.624 58.000 -0.629 0.000 1.433 308 F CB -0.006 38.435 39.000 -0.932 0.000 1.115 308 F HN -0.148 nan 8.300 nan 0.000 0.582 309 F N -2.089 117.870 119.950 0.014 0.000 2.611 309 F HA 0.551 5.078 4.527 0.000 0.000 0.324 309 F C -0.224 175.559 175.800 -0.028 0.000 1.061 309 F CA -1.749 56.268 58.000 0.028 0.000 0.954 309 F CB 0.970 40.031 39.000 0.102 0.000 1.301 309 F HN -0.607 nan 8.300 nan 0.000 0.482 310 V N 2.406 122.400 119.914 0.133 0.000 2.406 310 V HA 0.241 4.362 4.120 0.000 0.000 0.272 310 V C -0.327 175.705 176.094 -0.103 0.000 1.043 310 V CA -0.586 61.713 62.300 -0.002 0.000 0.915 310 V CB 0.777 32.556 31.823 -0.073 0.000 0.988 310 V HN 0.589 nan 8.190 nan 0.000 0.466 311 N N 3.434 122.014 118.700 -0.200 0.000 2.430 311 N HA 0.519 5.259 4.740 0.000 0.000 0.292 311 N C -0.969 174.198 175.510 -0.573 0.000 1.051 311 N CA -0.253 52.469 53.050 -0.547 0.000 0.917 311 N CB 2.282 40.478 38.487 -0.484 0.000 1.164 311 N HN 0.357 nan 8.380 nan 0.000 0.484 312 V N 3.526 122.983 119.914 -0.762 0.000 2.409 312 V HA 0.337 4.457 4.120 0.000 0.000 0.291 312 V C -1.121 174.467 176.094 -0.843 0.000 1.020 312 V CA -0.629 61.331 62.300 -0.566 0.000 0.848 312 V CB 0.728 32.352 31.823 -0.332 0.000 0.990 312 V HN 0.498 nan 8.190 nan 0.000 0.430 313 Y N 2.518 122.333 120.300 -0.809 0.000 2.402 313 Y HA 0.442 4.993 4.550 0.001 0.000 0.332 313 Y C 0.142 175.684 175.900 -0.596 0.000 0.960 313 Y CA -0.781 56.624 58.100 -1.158 0.000 1.228 313 Y CB 1.276 38.334 38.460 -2.337 0.000 1.120 313 Y HN 0.588 nan 8.280 nan 0.000 0.491 314 D N 4.177 124.534 120.400 -0.071 0.000 2.443 314 D HA 0.087 4.727 4.640 0.000 0.000 0.221 314 D C -0.054 176.375 176.300 0.215 0.000 1.097 314 D CA -0.696 53.299 54.000 -0.008 0.000 0.865 314 D CB 0.310 41.072 40.800 -0.063 0.000 1.034 314 D HN 0.412 nan 8.370 nan 0.000 0.511 315 F N 1.549 121.615 119.950 0.195 0.000 2.732 315 F HA 0.442 4.969 4.527 0.001 0.000 0.303 315 F C 1.527 177.337 175.800 0.016 0.000 1.110 315 F CA -0.596 57.498 58.000 0.156 0.000 1.355 315 F CB 0.028 39.137 39.000 0.181 0.000 1.081 315 F HN 0.288 nan 8.300 nan 0.000 0.565 316 G N 0.766 109.392 108.800 -0.290 0.000 2.490 316 G HA2 -0.002 3.958 3.960 0.000 0.000 0.211 316 G HA3 -0.002 3.958 3.960 0.000 0.000 0.211 316 G C 1.450 176.277 174.900 -0.123 0.000 1.159 316 G CA -0.146 44.806 45.100 -0.248 0.000 0.819 316 G HN 0.303 nan 8.290 nan 0.000 0.539 317 K N 0.295 120.622 120.400 -0.122 0.000 2.358 317 K HA 0.135 4.455 4.320 0.000 0.000 0.200 317 K C -0.093 176.489 176.600 -0.031 0.000 1.030 317 K CA -0.254 55.985 56.287 -0.080 0.000 1.097 317 K CB 0.478 32.906 32.500 -0.120 0.000 0.862 317 K HN 0.062 nan 8.250 nan 0.000 0.534 318 N N 2.085 120.796 118.700 0.018 0.000 2.699 318 N HA -0.170 4.570 4.740 0.000 0.000 0.257 318 N C -1.113 174.502 175.510 0.176 0.000 1.077 318 N CA 0.878 53.971 53.050 0.071 0.000 0.702 318 N CB -0.831 37.560 38.487 -0.159 0.000 0.886 318 N HN 0.295 nan 8.380 nan 0.000 0.549 319 R N -0.033 120.608 120.500 0.235 0.000 2.808 319 R HA 0.679 5.019 4.340 0.000 0.000 0.272 319 R C -0.136 176.323 176.300 0.266 0.000 0.995 319 R CA -0.774 55.462 56.100 0.228 0.000 0.917 319 R CB 1.737 32.081 30.300 0.073 0.000 1.217 319 R HN 0.101 nan 8.270 nan 0.000 0.471 320 I N 0.443 121.145 120.570 0.219 0.000 2.474 320 I HA 0.414 4.584 4.170 0.000 0.000 0.294 320 I C 0.409 176.442 176.117 -0.140 0.000 1.005 320 I CA -0.759 60.487 61.300 -0.091 0.000 1.113 320 I CB 2.216 40.137 38.000 -0.132 0.000 1.289 320 I HN 0.641 nan 8.210 nan 0.000 0.436 321 G N 5.157 113.680 108.800 -0.461 0.000 2.356 321 G HA2 0.707 4.667 3.960 0.000 0.000 0.322 321 G HA3 0.707 4.667 3.960 0.000 0.000 0.322 321 G C -1.279 173.169 174.900 -0.752 0.000 1.125 321 G CA -0.179 44.479 45.100 -0.736 0.000 0.885 321 G HN 0.322 nan 8.290 nan 0.000 0.467 322 F N 0.712 120.393 119.950 -0.449 0.000 2.556 322 F HA 0.715 5.242 4.527 0.000 0.000 0.314 322 F C 0.335 176.025 175.800 -0.184 0.000 1.106 322 F CA -0.742 57.077 58.000 -0.303 0.000 0.911 322 F CB 2.767 41.553 39.000 -0.356 0.000 1.190 322 F HN 0.691 nan 8.300 nan 0.000 0.448 323 A N 3.974 126.862 122.820 0.112 0.000 2.449 323 A HA 0.878 5.198 4.320 0.000 0.000 0.302 323 A C -2.977 174.741 177.584 0.223 0.000 1.048 323 A CA -1.851 50.246 52.037 0.100 0.000 0.708 323 A CB 1.919 20.911 19.000 -0.014 0.000 1.274 323 A HN 0.363 nan 8.150 nan 0.000 0.410 324 P HA 0.338 nan 4.420 nan 0.000 0.274 324 P C -0.565 176.745 177.300 0.016 0.000 1.231 324 P CA -0.178 62.979 63.100 0.096 0.000 0.790 324 P CB 0.753 32.489 31.700 0.061 0.000 0.951 325 L N 1.406 122.613 121.223 -0.027 0.000 2.426 325 L HA 0.282 4.622 4.340 0.000 0.000 0.271 325 L C 1.262 178.141 176.870 0.014 0.000 1.169 325 L CA -0.496 54.329 54.840 -0.025 0.000 0.836 325 L CB 0.344 42.410 42.059 0.012 0.000 1.112 325 L HN 0.455 nan 8.230 nan 0.000 0.465 326 A N 2.801 125.642 122.820 0.036 0.000 2.406 326 A HA 0.208 4.528 4.320 0.000 0.000 0.243 326 A C 0.458 178.107 177.584 0.108 0.000 1.082 326 A CA -0.277 51.812 52.037 0.086 0.000 0.786 326 A CB 0.194 19.285 19.000 0.152 0.000 1.029 326 A HN 0.676 nan 8.150 nan 0.000 0.495 327 S N -0.172 115.555 115.700 0.044 0.000 2.546 327 S HA 0.405 4.875 4.470 0.000 0.000 0.290 327 S C 1.386 175.942 174.600 -0.074 0.000 1.290 327 S CA 1.170 59.367 58.200 -0.006 0.000 1.069 327 S CB 0.259 63.449 63.200 -0.017 0.000 0.846 327 S HN 2.068 nan 8.310 nan 0.000 0.495 328 G N 3.012 111.732 108.800 -0.134 0.000 2.436 328 G HA2 -0.218 3.742 3.960 0.000 0.000 0.204 328 G HA3 -0.218 3.742 3.960 0.000 0.000 0.204 328 G C 0.381 174.969 174.900 -0.521 0.000 1.026 328 G CA -0.080 44.797 45.100 -0.372 0.000 0.658 328 G HN 0.676 nan 8.290 nan 0.000 0.499 329 Y N 1.904 122.191 120.300 -0.020 0.000 2.481 329 Y HA 0.468 5.018 4.550 0.000 0.000 0.247 329 Y C 1.210 177.142 175.900 0.053 0.000 1.151 329 Y CA -0.293 57.805 58.100 -0.003 0.000 1.238 329 Y CB 0.513 38.873 38.460 -0.167 0.000 1.179 329 Y HN 0.287 nan 8.280 nan 0.000 0.524 330 E N 1.605 121.882 120.200 0.129 0.000 2.392 330 E HA 0.007 4.358 4.350 0.000 0.000 0.264 330 E C -0.334 176.341 176.600 0.124 0.000 1.024 330 E CA -0.107 56.360 56.400 0.112 0.000 0.903 330 E CB 0.360 30.090 29.700 0.050 0.000 0.963 330 E HN 0.170 nan 8.360 nan 0.000 0.432 331 N N 3.226 122.017 118.700 0.151 0.000 2.472 331 N HA 0.094 4.835 4.740 0.000 0.000 0.277 331 N C -0.609 175.026 175.510 0.209 0.000 1.081 331 N CA -0.102 53.023 53.050 0.126 0.000 0.973 331 N CB 0.870 39.347 38.487 -0.016 0.000 1.105 331 N HN 0.385 nan 8.380 nan 0.000 0.470 332 D N 0.000 120.481 120.400 0.134 0.000 6.856 332 D HA 0.000 4.640 4.640 0.000 0.000 0.175 332 D CA 0.000 54.069 54.000 0.115 0.000 0.868 332 D CB 0.000 40.834 40.800 0.057 0.000 0.688 332 D HN 0.000 nan 8.370 nan 0.000 0.683