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 3c5q_1_A DATA FIRST_RESID 3 DATA SEQUENCE NYEELFQTHK TPFYLYDFDK IKQAFLNYKE AFKGRKSLIC YALKANSNLS DATA SEQUENCE ILSLLAHLES GADCVSIGEI QRALKAGIKP YRIVFSGVGK SAFEIEQALK DATA SEQUENCE LNILFLNVES FMELKTIETI AQSLGIKARI SIRINPNIDA KTHPYLSTGL DATA SEQUENCE KENKFGVGEK EALEMFLWAK KSAFLEPVSV HFHIGSQLLD LEPIIEASQK DATA SEQUENCE VAKIAKSLIA LGIDLRFFDV GGGIGVSYEN EETIKLYDYA QGILNALQGL DATA SEQUENCE DLTIICEPGR SIVAESGELI TQVLYEKKXX NKRFVIVDAG MNDFLRPSLY DATA SEQUENCE HAKHAIRVIT PSXXXEISPC DVVGPVCESS DTFLKDAHLP ELEPGDKIAI DATA SEQUENCE EKVGAYGSSM ASQYNSRPKL LELALEDXKI RVIRKREALE DLWRLEEEGL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.350 175.510 -0.267 0.000 1.280 3 N CA 0.000 52.917 53.050 -0.221 0.000 0.885 3 N CB 0.000 38.330 38.487 -0.261 0.000 1.341 4 Y N 1.709 121.909 120.300 -0.166 0.000 2.207 4 Y HA -0.037 4.517 4.550 0.006 0.000 0.287 4 Y C 2.239 177.916 175.900 -0.372 0.000 1.156 4 Y CA 1.593 59.472 58.100 -0.368 0.000 1.182 4 Y CB -0.147 38.134 38.460 -0.298 0.000 0.979 4 Y HN 0.159 nan 8.280 nan 0.000 0.521 5 E N 0.283 120.502 120.200 0.031 0.000 2.049 5 E HA -0.274 4.080 4.350 0.006 0.000 0.198 5 E C 2.175 178.797 176.600 0.037 0.000 1.007 5 E CA 1.491 57.941 56.400 0.084 0.000 0.809 5 E CB -0.452 29.295 29.700 0.078 0.000 0.749 5 E HN 0.627 nan 8.360 nan 0.000 0.450 6 E N 0.313 120.501 120.200 -0.019 0.000 2.118 6 E HA -0.199 4.155 4.350 0.006 0.000 0.195 6 E C 2.242 178.822 176.600 -0.033 0.000 0.992 6 E CA 0.677 57.061 56.400 -0.027 0.000 0.804 6 E CB -0.076 29.594 29.700 -0.050 0.000 0.741 6 E HN 0.041 nan 8.360 nan 0.000 0.458 7 L N 0.213 121.382 121.223 -0.089 0.000 1.970 7 L HA -0.168 4.176 4.340 0.006 0.000 0.212 7 L C 2.075 178.983 176.870 0.064 0.000 1.071 7 L CA 1.823 56.616 54.840 -0.078 0.000 0.751 7 L CB -0.609 41.315 42.059 -0.226 0.000 0.889 7 L HN 0.233 nan 8.230 nan 0.000 0.432 8 F N -1.407 118.651 119.950 0.179 0.000 2.451 8 F HA -0.204 4.326 4.527 0.006 0.000 0.299 8 F C 2.494 178.341 175.800 0.078 0.000 1.101 8 F CA 0.521 58.620 58.000 0.165 0.000 1.436 8 F CB -0.112 38.973 39.000 0.143 0.000 1.074 8 F HN 0.283 nan 8.300 nan 0.000 0.553 9 Q N 0.791 120.707 119.800 0.192 0.000 2.212 9 Q HA -0.103 4.241 4.340 0.006 0.000 0.199 9 Q C 2.011 178.013 176.000 0.003 0.000 0.950 9 Q CA 1.918 57.773 55.803 0.087 0.000 0.863 9 Q CB -0.262 28.504 28.738 0.047 0.000 0.944 9 Q HN 0.322 nan 8.270 nan 0.000 0.465 10 T N -3.321 111.190 114.554 -0.071 0.000 3.022 10 T HA 0.208 4.562 4.350 0.006 0.000 0.250 10 T C -0.198 174.203 174.700 -0.498 0.000 1.060 10 T CA -0.064 61.868 62.100 -0.279 0.000 1.013 10 T CB -0.075 68.562 68.868 -0.386 0.000 0.982 10 T HN 0.203 nan 8.240 nan 0.000 0.508 11 H N 0.503 119.568 119.070 -0.008 0.000 2.759 11 H HA 0.632 5.192 4.556 0.007 0.000 0.354 11 H C -0.754 174.644 175.328 0.117 0.000 1.074 11 H CA -1.094 54.923 56.048 -0.052 0.000 1.226 11 H CB 1.832 31.393 29.762 -0.334 0.000 1.648 11 H HN 0.020 nan 8.280 nan 0.000 0.529 12 K N 1.603 122.145 120.400 0.238 0.000 2.185 12 K HA 0.252 4.576 4.320 0.006 0.000 0.271 12 K C -0.150 176.680 176.600 0.383 0.000 1.013 12 K CA -0.478 55.953 56.287 0.240 0.000 0.943 12 K CB 0.731 33.312 32.500 0.136 0.000 0.998 12 K HN 0.686 nan 8.250 nan 0.000 0.468 13 T N 1.414 116.143 114.554 0.292 0.000 2.874 13 T HA 0.534 4.887 4.350 0.006 0.000 0.281 13 T C -2.282 172.475 174.700 0.095 0.000 0.994 13 T CA -1.666 60.555 62.100 0.201 0.000 1.015 13 T CB 1.156 69.990 68.868 -0.057 0.000 1.028 13 T HN 0.533 nan 8.240 nan 0.000 0.523 14 P HA 0.551 nan 4.420 nan 0.000 0.285 14 P C -1.251 176.054 177.300 0.008 0.000 1.269 14 P CA -0.660 62.371 63.100 -0.115 0.000 0.844 14 P CB 0.795 32.396 31.700 -0.164 0.000 1.094 15 F N -1.347 118.523 119.950 -0.133 0.000 2.686 15 F HA 0.584 5.115 4.527 0.006 0.000 0.311 15 F C -1.623 174.043 175.800 -0.223 0.000 1.128 15 F CA -1.464 56.461 58.000 -0.125 0.000 0.946 15 F CB 0.745 39.727 39.000 -0.030 0.000 1.336 15 F HN 0.067 nan 8.300 nan 0.000 0.457 16 Y N 2.036 122.469 120.300 0.223 0.000 2.326 16 Y HA 0.623 5.177 4.550 0.006 0.000 0.337 16 Y C -0.599 175.322 175.900 0.036 0.000 1.023 16 Y CA -0.691 57.405 58.100 -0.007 0.000 1.143 16 Y CB 1.725 40.193 38.460 0.013 0.000 1.183 16 Y HN 0.637 nan 8.280 nan 0.000 0.485 17 L N 5.433 126.668 121.223 0.019 0.000 2.349 17 L HA 0.530 4.874 4.340 0.006 0.000 0.278 17 L C -1.948 174.821 176.870 -0.167 0.000 0.996 17 L CA -0.996 53.877 54.840 0.056 0.000 0.825 17 L CB 0.490 42.669 42.059 0.201 0.000 1.243 17 L HN 0.425 nan 8.230 nan 0.000 0.412 18 Y N 2.851 123.230 120.300 0.132 0.000 2.335 18 Y HA 0.383 4.937 4.550 0.006 0.000 0.338 18 Y C -0.089 175.904 175.900 0.154 0.000 0.977 18 Y CA -0.770 57.433 58.100 0.171 0.000 1.114 18 Y CB 1.389 40.020 38.460 0.284 0.000 1.182 18 Y HN 0.511 nan 8.280 nan 0.000 0.463 19 D N 3.149 123.724 120.400 0.292 0.000 2.411 19 D HA 0.079 4.723 4.640 0.006 0.000 0.225 19 D C 0.460 176.967 176.300 0.344 0.000 1.156 19 D CA 0.011 54.142 54.000 0.219 0.000 0.874 19 D CB 0.236 41.114 40.800 0.131 0.000 1.034 19 D HN 0.373 nan 8.370 nan 0.000 0.502 20 F N 1.929 121.909 119.950 0.051 0.000 2.161 20 F HA -0.152 4.379 4.527 0.007 0.000 0.300 20 F C 1.966 177.773 175.800 0.013 0.000 1.089 20 F CA 0.756 58.766 58.000 0.017 0.000 1.282 20 F CB -0.244 38.748 39.000 -0.013 0.000 1.010 20 F HN 0.405 nan 8.300 nan 0.000 0.485 21 D N 0.238 120.753 120.400 0.192 0.000 2.133 21 D HA -0.194 4.449 4.640 0.006 0.000 0.195 21 D C 2.125 178.472 176.300 0.079 0.000 0.997 21 D CA 1.304 55.369 54.000 0.107 0.000 0.840 21 D CB -0.310 40.540 40.800 0.083 0.000 0.947 21 D HN 0.306 nan 8.370 nan 0.000 0.452 22 K N 0.185 120.638 120.400 0.088 0.000 2.209 22 K HA -0.051 4.273 4.320 0.006 0.000 0.204 22 K C 2.277 178.909 176.600 0.053 0.000 1.048 22 K CA 0.528 56.858 56.287 0.072 0.000 0.940 22 K CB 0.087 32.637 32.500 0.083 0.000 0.729 22 K HN 0.232 nan 8.250 nan 0.000 0.451 23 I N 1.172 121.750 120.570 0.013 0.000 2.286 23 I HA -0.244 3.929 4.170 0.006 0.000 0.245 23 I C 2.584 178.683 176.117 -0.031 0.000 1.104 23 I CA 1.039 62.295 61.300 -0.074 0.000 1.397 23 I CB -0.222 37.616 38.000 -0.270 0.000 1.072 23 I HN 0.147 nan 8.210 nan 0.000 0.417 24 K N 1.006 121.395 120.400 -0.018 0.000 2.026 24 K HA -0.290 4.034 4.320 0.006 0.000 0.208 24 K C 2.270 178.945 176.600 0.126 0.000 1.048 24 K CA 1.824 58.144 56.287 0.054 0.000 0.929 24 K CB -0.100 32.429 32.500 0.048 0.000 0.713 24 K HN 0.054 nan 8.250 nan 0.000 0.439 25 Q N 0.658 120.511 119.800 0.089 0.000 2.050 25 Q HA -0.086 4.258 4.340 0.006 0.000 0.202 25 Q C 1.830 177.886 176.000 0.092 0.000 0.980 25 Q CA 2.197 58.047 55.803 0.079 0.000 0.840 25 Q CB -0.501 28.271 28.738 0.057 0.000 0.898 25 Q HN 0.437 nan 8.270 nan 0.000 0.424 26 A N -0.474 122.412 122.820 0.110 0.000 1.933 26 A HA -0.144 4.180 4.320 0.006 0.000 0.218 26 A C 1.997 179.730 177.584 0.248 0.000 1.175 26 A CA 1.432 53.560 52.037 0.151 0.000 0.628 26 A CB -0.955 18.131 19.000 0.143 0.000 0.814 26 A HN 0.564 nan 8.150 nan 0.000 0.444 27 F N 0.118 120.118 119.950 0.083 0.000 2.113 27 F HA -0.082 4.449 4.527 0.006 0.000 0.297 27 F C 1.742 177.628 175.800 0.144 0.000 1.103 27 F CA 1.273 59.330 58.000 0.095 0.000 1.248 27 F CB -0.353 38.633 39.000 -0.022 0.000 0.999 27 F HN 0.129 nan 8.300 nan 0.000 0.475 28 L N 1.143 122.373 121.223 0.012 0.000 2.127 28 L HA -0.248 4.096 4.340 0.006 0.000 0.211 28 L C 2.049 178.866 176.870 -0.089 0.000 1.089 28 L CA 1.450 56.245 54.840 -0.076 0.000 0.757 28 L CB -1.500 40.586 42.059 0.045 0.000 0.899 28 L HN 0.223 nan 8.230 nan 0.000 0.434 29 N N -1.859 116.818 118.700 -0.039 0.000 2.381 29 N HA -0.182 4.562 4.740 0.006 0.000 0.182 29 N C 1.774 177.197 175.510 -0.144 0.000 1.025 29 N CA 0.956 53.955 53.050 -0.084 0.000 0.888 29 N CB -0.165 38.267 38.487 -0.093 0.000 0.965 29 N HN 0.382 nan 8.380 nan 0.000 0.438 30 Y N 1.289 121.503 120.300 -0.143 0.000 2.365 30 Y HA 0.115 4.669 4.550 0.006 0.000 0.293 30 Y C 2.237 178.074 175.900 -0.104 0.000 1.119 30 Y CA 0.773 58.818 58.100 -0.092 0.000 1.203 30 Y CB 0.245 38.649 38.460 -0.093 0.000 1.026 30 Y HN -0.099 nan 8.280 nan 0.000 0.549 31 K N 0.457 120.777 120.400 -0.134 0.000 2.148 31 K HA -0.186 4.138 4.320 0.006 0.000 0.204 31 K C 1.658 178.256 176.600 -0.003 0.000 1.050 31 K CA 1.772 57.991 56.287 -0.114 0.000 0.942 31 K CB -0.081 32.275 32.500 -0.240 0.000 0.724 31 K HN 0.601 nan 8.250 nan 0.000 0.446 32 E N -0.044 120.135 120.200 -0.036 0.000 2.400 32 E HA 0.064 4.418 4.350 0.006 0.000 0.195 32 E C 1.787 178.348 176.600 -0.064 0.000 1.012 32 E CA 0.496 56.880 56.400 -0.027 0.000 0.875 32 E CB 0.034 29.713 29.700 -0.035 0.000 0.859 32 E HN 0.096 nan 8.360 nan 0.000 0.498 33 A N 1.218 123.960 122.820 -0.130 0.000 1.978 33 A HA -0.069 4.255 4.320 0.006 0.000 0.220 33 A C 0.664 177.945 177.584 -0.504 0.000 1.170 33 A CA 0.774 52.604 52.037 -0.344 0.000 0.636 33 A CB -0.489 18.226 19.000 -0.475 0.000 0.810 33 A HN 0.308 nan 8.150 nan 0.000 0.448 34 F N -0.342 119.610 119.950 0.002 0.000 2.389 34 F HA 0.360 4.890 4.527 0.006 0.000 0.327 34 F C 1.082 176.886 175.800 0.006 0.000 1.204 34 F CA -0.589 57.414 58.000 0.004 0.000 1.209 34 F CB 0.932 39.950 39.000 0.030 0.000 1.460 34 F HN 0.034 nan 8.300 nan 0.000 0.537 35 K N 0.733 121.193 120.400 0.100 0.000 2.067 35 K HA 0.076 4.400 4.320 0.006 0.000 0.203 35 K C 1.885 178.528 176.600 0.073 0.000 1.048 35 K CA 0.737 57.067 56.287 0.072 0.000 0.954 35 K CB -0.071 32.448 32.500 0.031 0.000 0.737 35 K HN 0.500 nan 8.250 nan 0.000 0.444 36 G N 1.947 110.784 108.800 0.062 0.000 3.392 36 G HA2 0.007 3.971 3.960 0.006 0.000 0.247 36 G HA3 0.007 3.971 3.960 0.006 0.000 0.247 36 G C -0.188 174.751 174.900 0.066 0.000 1.161 36 G CA 0.010 45.140 45.100 0.050 0.000 1.739 36 G HN 0.034 nan 8.290 nan 0.000 0.619 37 R N -0.986 119.565 120.500 0.085 0.000 2.828 37 R HA 0.151 4.495 4.340 0.006 0.000 0.280 37 R C -1.323 175.022 176.300 0.074 0.000 1.020 37 R CA -0.886 55.259 56.100 0.075 0.000 0.855 37 R CB 1.120 31.478 30.300 0.097 0.000 1.278 37 R HN 0.236 nan 8.270 nan 0.000 0.495 38 K N 1.585 122.012 120.400 0.046 0.000 2.276 38 K HA 0.341 4.665 4.320 0.006 0.000 0.285 38 K C -0.713 175.917 176.600 0.051 0.000 1.062 38 K CA 0.006 56.326 56.287 0.055 0.000 0.918 38 K CB 0.744 33.270 32.500 0.044 0.000 1.055 38 K HN 0.653 nan 8.250 nan 0.000 0.477 39 S N 3.479 119.220 115.700 0.067 0.000 2.627 39 S HA 0.639 5.113 4.470 0.006 0.000 0.283 39 S C -1.460 173.193 174.600 0.088 0.000 1.127 39 S CA -1.105 57.113 58.200 0.030 0.000 0.863 39 S CB 1.622 64.797 63.200 -0.041 0.000 1.121 39 S HN 0.451 nan 8.310 nan 0.000 0.479 40 L N 1.700 122.971 121.223 0.080 0.000 2.439 40 L HA 0.614 4.958 4.340 0.006 0.000 0.270 40 L C -1.751 175.168 176.870 0.082 0.000 0.972 40 L CA -0.798 54.099 54.840 0.095 0.000 0.836 40 L CB 1.502 43.610 42.059 0.082 0.000 1.255 40 L HN 0.755 nan 8.230 nan 0.000 0.404 41 I N 4.746 125.393 120.570 0.130 0.000 2.291 41 I HA 0.241 4.415 4.170 0.006 0.000 0.290 41 I C -0.403 175.811 176.117 0.161 0.000 1.050 41 I CA -0.251 61.136 61.300 0.145 0.000 1.245 41 I CB 0.559 38.659 38.000 0.166 0.000 1.405 41 I HN 0.570 nan 8.210 nan 0.000 0.478 42 C N 7.413 126.749 119.300 0.060 0.000 2.203 42 C HA 0.225 4.689 4.460 0.006 0.000 0.325 42 C C 0.389 175.390 174.990 0.018 0.000 1.156 42 C CA -0.814 58.212 59.018 0.014 0.000 1.597 42 C CB -0.966 26.733 27.740 -0.068 0.000 2.148 42 C HN 0.607 nan 8.230 nan 0.000 0.472 43 Y N 2.820 123.078 120.300 -0.070 0.000 2.717 43 Y HA 0.309 4.863 4.550 0.007 0.000 0.330 43 Y C 0.537 176.370 175.900 -0.111 0.000 1.217 43 Y CA -0.268 57.771 58.100 -0.101 0.000 1.506 43 Y CB 0.483 38.859 38.460 -0.141 0.000 1.268 43 Y HN 0.770 nan 8.280 nan 0.000 0.561 44 A N 7.884 130.264 122.820 -0.734 0.000 2.415 44 A HA 0.311 4.635 4.320 0.006 0.000 0.309 44 A C 0.776 177.766 177.584 -0.991 0.000 1.356 44 A CA -0.579 51.077 52.037 -0.634 0.000 0.998 44 A CB -0.332 18.459 19.000 -0.349 0.000 1.145 44 A HN 0.926 nan 8.150 nan 0.000 0.545 45 L N 2.770 123.570 121.223 -0.705 0.000 2.051 45 L HA -0.290 4.053 4.340 0.006 0.000 0.214 45 L C 2.748 179.418 176.870 -0.335 0.000 1.076 45 L CA 2.577 57.122 54.840 -0.491 0.000 0.758 45 L CB -0.694 41.222 42.059 -0.238 0.000 0.890 45 L HN 0.875 nan 8.230 nan 0.000 0.433 46 K N -0.617 119.643 120.400 -0.234 0.000 2.189 46 K HA -0.255 4.069 4.320 0.006 0.000 0.207 46 K C 1.958 178.451 176.600 -0.178 0.000 1.046 46 K CA 1.720 57.959 56.287 -0.080 0.000 0.928 46 K CB -0.771 31.762 32.500 0.057 0.000 0.720 46 K HN 0.288 nan 8.250 nan 0.000 0.458 47 A N 1.294 123.849 122.820 -0.443 0.000 1.930 47 A HA -0.097 4.227 4.320 0.006 0.000 0.217 47 A C 0.870 178.230 177.584 -0.374 0.000 1.175 47 A CA 1.192 52.740 52.037 -0.815 0.000 0.627 47 A CB -0.158 18.509 19.000 -0.556 0.000 0.815 47 A HN 0.510 nan 8.150 nan 0.000 0.443 48 N N -1.883 116.734 118.700 -0.139 0.000 3.392 48 N HA 0.092 4.835 4.740 0.006 0.000 0.223 48 N C -0.835 174.689 175.510 0.024 0.000 1.137 48 N CA 0.131 53.157 53.050 -0.040 0.000 0.991 48 N CB 0.896 39.374 38.487 -0.016 0.000 1.602 48 N HN -0.046 nan 8.380 nan 0.000 0.702 49 S N 0.867 116.547 115.700 -0.034 0.000 2.556 49 S HA 0.078 4.552 4.470 0.006 0.000 0.216 49 S C 0.668 175.236 174.600 -0.053 0.000 0.970 49 S CA -0.509 57.674 58.200 -0.028 0.000 0.912 49 S CB -0.246 62.924 63.200 -0.051 0.000 0.790 49 S HN 0.593 nan 8.310 nan 0.000 0.504 50 N N 2.445 121.092 118.700 -0.089 0.000 2.223 50 N HA -0.094 4.650 4.740 0.006 0.000 0.271 50 N C 0.868 176.324 175.510 -0.090 0.000 1.315 50 N CA -0.007 52.982 53.050 -0.102 0.000 0.835 50 N CB 0.284 38.664 38.487 -0.177 0.000 1.066 50 N HN 0.031 nan 8.380 nan 0.000 0.486 51 L N 3.847 125.033 121.223 -0.063 0.000 2.103 51 L HA -0.235 4.109 4.340 0.006 0.000 0.215 51 L C 2.437 179.273 176.870 -0.056 0.000 1.080 51 L CA 1.587 56.393 54.840 -0.057 0.000 0.764 51 L CB -0.962 41.073 42.059 -0.041 0.000 0.890 51 L HN 0.581 nan 8.230 nan 0.000 0.435 52 S N -0.769 114.914 115.700 -0.029 0.000 2.357 52 S HA -0.062 4.412 4.470 0.006 0.000 0.221 52 S C 1.962 176.542 174.600 -0.033 0.000 1.031 52 S CA 1.191 59.414 58.200 0.039 0.000 0.982 52 S CB -0.311 62.977 63.200 0.147 0.000 0.853 52 S HN 0.624 nan 8.310 nan 0.000 0.458 53 I N 0.542 121.014 120.570 -0.164 0.000 2.361 53 I HA -0.127 4.047 4.170 0.006 0.000 0.251 53 I C 1.758 177.616 176.117 -0.432 0.000 1.133 53 I CA 1.422 62.410 61.300 -0.521 0.000 1.413 53 I CB -0.310 37.355 38.000 -0.558 0.000 1.073 53 I HN 0.202 nan 8.210 nan 0.000 0.424 54 L N 0.582 121.647 121.223 -0.263 0.000 2.093 54 L HA -0.147 4.196 4.340 0.006 0.000 0.208 54 L C 2.878 179.627 176.870 -0.202 0.000 1.085 54 L CA 1.468 56.179 54.840 -0.215 0.000 0.755 54 L CB -0.716 41.274 42.059 -0.115 0.000 0.904 54 L HN 0.349 nan 8.230 nan 0.000 0.435 55 S N 0.242 115.852 115.700 -0.151 0.000 2.382 55 S HA -0.183 4.291 4.470 0.006 0.000 0.228 55 S C 1.921 176.448 174.600 -0.121 0.000 1.027 55 S CA 1.255 59.392 58.200 -0.106 0.000 0.991 55 S CB -0.195 62.970 63.200 -0.058 0.000 0.823 55 S HN 0.296 nan 8.310 nan 0.000 0.469 56 L N 1.710 122.819 121.223 -0.190 0.000 1.989 56 L HA 0.018 4.362 4.340 0.006 0.000 0.211 56 L C 2.092 178.816 176.870 -0.244 0.000 1.071 56 L CA 1.845 56.558 54.840 -0.212 0.000 0.749 56 L CB -0.817 40.986 42.059 -0.427 0.000 0.890 56 L HN 0.383 nan 8.230 nan 0.000 0.431 57 L N -0.438 120.549 121.223 -0.393 0.000 2.131 57 L HA -0.175 4.169 4.340 0.006 0.000 0.210 57 L C 2.663 179.282 176.870 -0.418 0.000 1.092 57 L CA 1.115 55.623 54.840 -0.554 0.000 0.759 57 L CB -0.897 40.772 42.059 -0.651 0.000 0.903 57 L HN 0.425 nan 8.230 nan 0.000 0.435 58 A N -1.190 121.480 122.820 -0.251 0.000 1.972 58 A HA -0.268 4.056 4.320 0.006 0.000 0.219 58 A C 2.261 179.787 177.584 -0.096 0.000 1.169 58 A CA 1.491 53.430 52.037 -0.164 0.000 0.635 58 A CB -0.865 18.066 19.000 -0.114 0.000 0.810 58 A HN 0.506 nan 8.150 nan 0.000 0.446 59 H N -0.262 118.720 119.070 -0.147 0.000 2.457 59 H HA 0.079 4.639 4.556 0.006 0.000 0.294 59 H C 0.995 176.287 175.328 -0.060 0.000 1.064 59 H CA 1.169 57.166 56.048 -0.086 0.000 1.330 59 H CB 0.033 29.754 29.762 -0.069 0.000 1.395 59 H HN 0.422 nan 8.280 nan 0.000 0.541 60 L N 0.877 122.020 121.223 -0.132 0.000 2.653 60 L HA 0.070 4.414 4.340 0.006 0.000 0.232 60 L C 0.168 177.041 176.870 0.004 0.000 1.169 60 L CA 0.167 54.974 54.840 -0.055 0.000 0.951 60 L CB 0.053 42.113 42.059 0.002 0.000 1.181 60 L HN 0.166 nan 8.230 nan 0.000 0.460 61 E N 0.339 120.488 120.200 -0.085 0.000 2.360 61 E HA -0.215 4.139 4.350 0.006 0.000 0.238 61 E C 0.348 176.962 176.600 0.024 0.000 1.186 61 E CA 0.466 56.853 56.400 -0.022 0.000 0.719 61 E CB -0.998 28.726 29.700 0.041 0.000 1.236 61 E HN 0.454 nan 8.360 nan 0.000 0.386 62 S N -0.664 114.929 115.700 -0.178 0.000 2.603 62 S HA 0.549 5.023 4.470 0.006 0.000 0.268 62 S C 0.698 175.257 174.600 -0.068 0.000 1.317 62 S CA 0.012 58.107 58.200 -0.175 0.000 1.012 62 S CB 1.427 64.179 63.200 -0.748 0.000 0.926 62 S HN 0.383 nan 8.310 nan 0.000 0.539 63 G N 0.688 109.500 108.800 0.020 0.000 2.568 63 G HA2 0.717 4.681 3.960 0.006 0.000 0.293 63 G HA3 0.717 4.681 3.960 0.006 0.000 0.293 63 G C -0.904 173.962 174.900 -0.056 0.000 1.347 63 G CA -0.347 44.730 45.100 -0.038 0.000 1.039 63 G HN 1.193 nan 8.290 nan 0.000 0.523 64 A N -0.212 122.545 122.820 -0.104 0.000 2.437 64 A HA 0.560 4.884 4.320 0.006 0.000 0.293 64 A C -1.511 175.980 177.584 -0.155 0.000 1.038 64 A CA -0.527 51.442 52.037 -0.115 0.000 0.708 64 A CB 1.874 20.797 19.000 -0.128 0.000 1.251 64 A HN 0.651 nan 8.150 nan 0.000 0.409 65 D N 1.865 122.168 120.400 -0.162 0.000 2.396 65 D HA 0.512 5.156 4.640 0.006 0.000 0.225 65 D C -0.327 175.876 176.300 -0.163 0.000 1.121 65 D CA -0.006 53.901 54.000 -0.154 0.000 0.853 65 D CB 0.471 41.186 40.800 -0.141 0.000 1.043 65 D HN 0.478 nan 8.370 nan 0.000 0.500 66 C N 2.767 121.988 119.300 -0.133 0.000 2.397 66 C HA 0.544 5.007 4.460 0.006 0.000 0.343 66 C C 1.156 176.148 174.990 0.003 0.000 1.188 66 C CA -0.827 58.099 59.018 -0.152 0.000 1.992 66 C CB 1.394 28.955 27.740 -0.299 0.000 2.358 66 C HN 0.611 nan 8.230 nan 0.000 0.518 67 V N 1.752 121.670 119.914 0.007 0.000 3.432 67 V HA 0.304 4.428 4.120 0.006 0.000 0.298 67 V C 0.360 176.641 176.094 0.311 0.000 1.464 67 V CA 0.709 63.142 62.300 0.222 0.000 1.046 67 V CB -0.098 31.785 31.823 0.099 0.000 0.887 67 V HN 1.055 nan 8.190 nan 0.000 0.441 68 S N -1.266 114.405 115.700 -0.048 0.000 2.588 68 S HA 0.372 4.846 4.470 0.006 0.000 0.269 68 S C 0.191 174.547 174.600 -0.405 0.000 1.157 68 S CA 0.034 58.191 58.200 -0.073 0.000 0.824 68 S CB 1.426 64.632 63.200 0.009 0.000 1.126 68 S HN 0.064 nan 8.310 nan 0.000 0.464 69 I N 2.253 122.687 120.570 -0.228 0.000 2.315 69 I HA 0.159 4.332 4.170 0.006 0.000 0.248 69 I C 2.182 178.197 176.117 -0.169 0.000 1.117 69 I CA 2.250 63.402 61.300 -0.246 0.000 1.404 69 I CB -1.040 36.914 38.000 -0.076 0.000 1.071 69 I HN 0.947 nan 8.210 nan 0.000 0.419 70 G N -0.063 108.685 108.800 -0.087 0.000 2.440 70 G HA2 -0.260 3.704 3.960 0.006 0.000 0.218 70 G HA3 -0.260 3.704 3.960 0.006 0.000 0.218 70 G C 1.544 176.380 174.900 -0.107 0.000 1.154 70 G CA 0.969 46.031 45.100 -0.064 0.000 0.767 70 G HN 0.538 nan 8.290 nan 0.000 0.552 71 E N 0.055 120.164 120.200 -0.150 0.000 2.072 71 E HA -0.028 4.326 4.350 0.006 0.000 0.191 71 E C 2.573 179.052 176.600 -0.201 0.000 0.985 71 E CA 0.503 56.804 56.400 -0.165 0.000 0.801 71 E CB -0.147 29.447 29.700 -0.178 0.000 0.750 71 E HN 0.480 nan 8.360 nan 0.000 0.452 72 I N 1.514 121.912 120.570 -0.286 0.000 2.208 72 I HA -0.337 3.837 4.170 0.006 0.000 0.245 72 I C 2.512 178.516 176.117 -0.189 0.000 1.097 72 I CA 1.396 62.528 61.300 -0.280 0.000 1.363 72 I CB -0.375 37.401 38.000 -0.374 0.000 1.051 72 I HN 0.145 nan 8.210 nan 0.000 0.413 73 Q N 0.277 119.982 119.800 -0.158 0.000 2.079 73 Q HA -0.178 4.166 4.340 0.006 0.000 0.200 73 Q C 2.395 178.339 176.000 -0.094 0.000 0.974 73 Q CA 1.198 56.935 55.803 -0.109 0.000 0.840 73 Q CB -0.150 28.542 28.738 -0.076 0.000 0.898 73 Q HN 0.469 nan 8.270 nan 0.000 0.430 74 R N 0.466 120.909 120.500 -0.095 0.000 2.080 74 R HA -0.156 4.188 4.340 0.006 0.000 0.236 74 R C 2.357 178.603 176.300 -0.090 0.000 1.137 74 R CA 1.361 57.412 56.100 -0.081 0.000 0.943 74 R CB -0.453 29.801 30.300 -0.077 0.000 0.846 74 R HN 0.229 nan 8.270 nan 0.000 0.431 75 A N 1.130 123.884 122.820 -0.109 0.000 1.883 75 A HA -0.174 4.150 4.320 0.006 0.000 0.217 75 A C 2.199 179.712 177.584 -0.118 0.000 1.186 75 A CA 1.343 53.310 52.037 -0.116 0.000 0.624 75 A CB -0.673 18.244 19.000 -0.138 0.000 0.822 75 A HN 0.207 nan 8.150 nan 0.000 0.444 76 L N -0.752 120.398 121.223 -0.121 0.000 2.017 76 L HA -0.210 4.134 4.340 0.006 0.000 0.208 76 L C 2.664 179.481 176.870 -0.090 0.000 1.073 76 L CA 1.991 56.763 54.840 -0.113 0.000 0.745 76 L CB -0.437 41.558 42.059 -0.107 0.000 0.894 76 L HN 0.450 nan 8.230 nan 0.000 0.432 77 K N 0.272 120.625 120.400 -0.078 0.000 2.209 77 K HA -0.167 4.157 4.320 0.006 0.000 0.204 77 K C 1.881 178.444 176.600 -0.061 0.000 1.048 77 K CA 1.244 57.494 56.287 -0.061 0.000 0.940 77 K CB 0.006 32.474 32.500 -0.054 0.000 0.729 77 K HN 0.313 nan 8.250 nan 0.000 0.451 78 A N -0.284 122.492 122.820 -0.073 0.000 2.169 78 A HA 0.183 4.507 4.320 0.006 0.000 0.212 78 A C 1.320 178.859 177.584 -0.075 0.000 1.153 78 A CA 0.953 52.945 52.037 -0.074 0.000 0.756 78 A CB -0.027 18.921 19.000 -0.087 0.000 0.813 78 A HN 0.509 nan 8.150 nan 0.000 0.471 79 G N -1.201 107.550 108.800 -0.082 0.000 2.168 79 G HA2 -0.146 3.818 3.960 0.006 0.000 0.197 79 G HA3 -0.146 3.818 3.960 0.006 0.000 0.197 79 G C 0.065 174.898 174.900 -0.111 0.000 0.997 79 G CA -0.079 44.973 45.100 -0.081 0.000 0.658 79 G HN 0.351 nan 8.290 nan 0.000 0.513 80 I N 1.924 122.415 120.570 -0.133 0.000 2.496 80 I HA 0.198 4.372 4.170 0.006 0.000 0.285 80 I C 0.682 176.667 176.117 -0.221 0.000 1.080 80 I CA -0.496 60.704 61.300 -0.167 0.000 1.404 80 I CB 0.704 38.610 38.000 -0.158 0.000 1.403 80 I HN -0.116 nan 8.210 nan 0.000 0.539 81 K N 8.629 128.844 120.400 -0.309 0.000 2.382 81 K HA 0.101 4.425 4.320 0.006 0.000 0.275 81 K C -1.471 174.810 176.600 -0.531 0.000 1.009 81 K CA -1.478 54.488 56.287 -0.536 0.000 0.970 81 K CB 0.345 32.249 32.500 -0.994 0.000 0.934 81 K HN 0.344 nan 8.250 nan 0.000 0.479 82 P HA -0.161 nan 4.420 nan 0.000 0.218 82 P C 0.843 178.004 177.300 -0.232 0.000 1.149 82 P CA 1.455 64.392 63.100 -0.271 0.000 0.817 82 P CB -0.154 31.457 31.700 -0.149 0.000 0.785 83 Y N -1.031 119.234 120.300 -0.058 0.000 2.519 83 Y HA 0.255 4.809 4.550 0.006 0.000 0.311 83 Y C 1.629 177.468 175.900 -0.102 0.000 1.207 83 Y CA -0.384 57.680 58.100 -0.060 0.000 1.289 83 Y CB -1.089 37.365 38.460 -0.010 0.000 1.059 83 Y HN -0.172 nan 8.280 nan 0.000 0.507 84 R N 0.345 120.748 120.500 -0.162 0.000 2.572 84 R HA 0.404 4.748 4.340 0.006 0.000 0.370 84 R C -0.635 175.540 176.300 -0.208 0.000 1.005 84 R CA -0.119 55.900 56.100 -0.135 0.000 1.146 84 R CB 0.635 30.871 30.300 -0.108 0.000 1.390 84 R HN 0.286 nan 8.270 nan 0.000 0.553 85 I N 2.028 122.454 120.570 -0.240 0.000 2.377 85 I HA 0.265 4.439 4.170 0.006 0.000 0.293 85 I C -0.102 175.822 176.117 -0.320 0.000 0.987 85 I CA -1.156 59.997 61.300 -0.244 0.000 1.185 85 I CB 1.946 39.819 38.000 -0.211 0.000 1.341 85 I HN -0.233 nan 8.210 nan 0.000 0.455 86 V N 3.588 123.309 119.914 -0.322 0.000 2.656 86 V HA 0.536 4.660 4.120 0.006 0.000 0.307 86 V C -1.038 175.016 176.094 -0.067 0.000 1.051 86 V CA -0.683 61.388 62.300 -0.381 0.000 0.893 86 V CB 2.104 33.553 31.823 -0.622 0.000 0.999 86 V HN 0.536 nan 8.190 nan 0.000 0.426 87 F N 3.430 123.294 119.950 -0.142 0.000 2.332 87 F HA 0.784 5.315 4.527 0.008 0.000 0.368 87 F C 0.233 176.000 175.800 -0.056 0.000 1.110 87 F CA -0.694 57.254 58.000 -0.087 0.000 1.087 87 F CB 1.069 40.029 39.000 -0.067 0.000 1.235 87 F HN 0.734 nan 8.300 nan 0.000 0.470 88 S N 2.453 118.284 115.700 0.219 0.000 2.745 88 S HA 0.938 5.411 4.470 0.006 0.000 0.292 88 S C -0.340 174.230 174.600 -0.050 0.000 1.133 88 S CA -0.078 58.095 58.200 -0.045 0.000 0.998 88 S CB 1.629 64.764 63.200 -0.108 0.000 1.087 88 S HN 1.141 nan 8.310 nan 0.000 0.551 89 G N -0.378 108.377 108.800 -0.074 0.000 2.542 89 G HA2 0.040 4.004 3.960 0.006 0.000 0.391 89 G HA3 0.040 4.004 3.960 0.006 0.000 0.391 89 G C -0.350 174.529 174.900 -0.034 0.000 1.551 89 G CA -0.441 44.651 45.100 -0.014 0.000 0.946 89 G HN 0.637 nan 8.290 nan 0.000 0.662 90 V N 1.676 121.626 119.914 0.061 0.000 3.541 90 V HA 0.469 4.593 4.120 0.006 0.000 0.267 90 V C 1.567 177.644 176.094 -0.029 0.000 1.213 90 V CA 2.059 64.364 62.300 0.009 0.000 1.149 90 V CB 0.118 31.932 31.823 -0.015 0.000 0.822 90 V HN 1.643 nan 8.190 nan 0.000 0.462 91 G N 0.510 109.302 108.800 -0.013 0.000 4.951 91 G HA2 0.259 4.223 3.960 0.006 0.000 0.282 91 G HA3 0.259 4.223 3.960 0.006 0.000 0.282 91 G C -0.175 174.723 174.900 -0.002 0.000 1.301 91 G CA -0.541 44.552 45.100 -0.011 0.000 0.975 91 G HN 0.390 nan 8.290 nan 0.000 0.589 92 K N 1.423 121.785 120.400 -0.063 0.000 2.339 92 K HA 0.356 4.680 4.320 0.006 0.000 0.286 92 K C 0.732 177.334 176.600 0.003 0.000 1.050 92 K CA -0.164 56.087 56.287 -0.060 0.000 0.956 92 K CB 1.250 33.574 32.500 -0.293 0.000 0.990 92 K HN 0.403 nan 8.250 nan 0.000 0.475 93 S N 1.512 117.260 115.700 0.080 0.000 2.617 93 S HA 0.264 4.738 4.470 0.006 0.000 0.269 93 S C 1.342 176.001 174.600 0.099 0.000 1.292 93 S CA -0.372 57.884 58.200 0.092 0.000 1.010 93 S CB 1.642 64.926 63.200 0.140 0.000 0.944 93 S HN 0.641 nan 8.310 nan 0.000 0.536 94 A N 1.636 124.510 122.820 0.090 0.000 1.948 94 A HA -0.079 4.245 4.320 0.006 0.000 0.220 94 A C 1.765 179.424 177.584 0.125 0.000 1.177 94 A CA 1.871 53.958 52.037 0.083 0.000 0.636 94 A CB -1.182 17.863 19.000 0.075 0.000 0.815 94 A HN 1.014 nan 8.150 nan 0.000 0.449 95 F N 0.831 120.802 119.950 0.034 0.000 2.146 95 F HA -0.111 4.420 4.527 0.006 0.000 0.298 95 F C 2.151 177.991 175.800 0.066 0.000 1.096 95 F CA 2.037 60.061 58.000 0.040 0.000 1.275 95 F CB -0.295 38.723 39.000 0.031 0.000 1.008 95 F HN 0.380 nan 8.300 nan 0.000 0.480 96 E N 0.495 120.716 120.200 0.035 0.000 2.047 96 E HA -0.188 4.166 4.350 0.006 0.000 0.191 96 E C 2.403 179.048 176.600 0.074 0.000 0.987 96 E CA 1.619 58.035 56.400 0.026 0.000 0.799 96 E CB -0.276 29.601 29.700 0.294 0.000 0.752 96 E HN 0.459 nan 8.360 nan 0.000 0.449 97 I N 1.489 122.098 120.570 0.066 0.000 2.091 97 I HA -0.334 3.840 4.170 0.006 0.000 0.239 97 I C 2.820 178.938 176.117 0.001 0.000 1.061 97 I CA 1.476 62.797 61.300 0.033 0.000 1.317 97 I CB -0.400 37.598 38.000 -0.003 0.000 1.031 97 I HN 0.188 nan 8.210 nan 0.000 0.401 98 E N 0.628 120.804 120.200 -0.040 0.000 2.070 98 E HA -0.295 4.059 4.350 0.006 0.000 0.197 98 E C 2.180 178.710 176.600 -0.116 0.000 1.004 98 E CA 1.438 57.802 56.400 -0.060 0.000 0.805 98 E CB -0.014 29.658 29.700 -0.046 0.000 0.744 98 E HN 0.440 nan 8.360 nan 0.000 0.451 99 Q N -0.131 119.513 119.800 -0.260 0.000 2.170 99 Q HA -0.107 4.237 4.340 0.006 0.000 0.203 99 Q C 2.024 177.935 176.000 -0.149 0.000 0.976 99 Q CA 1.290 56.915 55.803 -0.296 0.000 0.858 99 Q CB -0.344 28.047 28.738 -0.579 0.000 0.907 99 Q HN 0.400 nan 8.270 nan 0.000 0.433 100 A N 0.773 123.554 122.820 -0.064 0.000 1.873 100 A HA -0.121 4.203 4.320 0.006 0.000 0.215 100 A C 2.260 179.853 177.584 0.015 0.000 1.186 100 A CA 0.997 53.042 52.037 0.014 0.000 0.616 100 A CB -0.730 18.399 19.000 0.215 0.000 0.823 100 A HN 0.318 nan 8.150 nan 0.000 0.442 101 L N -0.597 120.639 121.223 0.023 0.000 2.042 101 L HA -0.238 4.106 4.340 0.006 0.000 0.210 101 L C 2.436 179.315 176.870 0.015 0.000 1.076 101 L CA 1.918 56.777 54.840 0.031 0.000 0.749 101 L CB -0.473 41.606 42.059 0.033 0.000 0.893 101 L HN 0.363 nan 8.230 nan 0.000 0.432 102 K N 0.019 120.412 120.400 -0.011 0.000 2.288 102 K HA -0.046 4.278 4.320 0.006 0.000 0.201 102 K C 1.760 178.351 176.600 -0.015 0.000 1.048 102 K CA 0.802 57.082 56.287 -0.012 0.000 0.956 102 K CB -0.022 32.461 32.500 -0.027 0.000 0.746 102 K HN 0.304 nan 8.250 nan 0.000 0.461 103 L N 0.979 122.185 121.223 -0.029 0.000 2.591 103 L HA 0.057 4.401 4.340 0.006 0.000 0.228 103 L C -0.378 176.480 176.870 -0.020 0.000 1.133 103 L CA -0.186 54.631 54.840 -0.038 0.000 0.880 103 L CB -0.406 41.610 42.059 -0.071 0.000 1.033 103 L HN 0.255 nan 8.230 nan 0.000 0.450 104 N N 1.617 120.321 118.700 0.006 0.000 2.714 104 N HA -0.193 4.551 4.740 0.006 0.000 0.253 104 N C 0.083 175.607 175.510 0.023 0.000 1.024 104 N CA 1.019 54.088 53.050 0.032 0.000 0.726 104 N CB -1.591 36.926 38.487 0.049 0.000 0.908 104 N HN 0.538 nan 8.380 nan 0.000 0.542 105 I N -3.545 117.024 120.570 -0.001 0.000 3.322 105 I HA 0.131 4.305 4.170 0.006 0.000 0.296 105 I C 1.979 178.080 176.117 -0.027 0.000 1.101 105 I CA -0.802 60.472 61.300 -0.044 0.000 1.166 105 I CB 0.398 38.357 38.000 -0.067 0.000 1.475 105 I HN -0.026 nan 8.210 nan 0.000 0.665 106 L N 0.402 121.543 121.223 -0.137 0.000 1.976 106 L HA -0.019 4.325 4.340 0.006 0.000 0.209 106 L C 0.228 177.070 176.870 -0.047 0.000 1.071 106 L CA 1.767 56.495 54.840 -0.187 0.000 0.746 106 L CB 0.035 41.764 42.059 -0.551 0.000 0.890 106 L HN 0.815 nan 8.230 nan 0.000 0.432 107 F N -3.300 116.633 119.950 -0.028 0.000 2.799 107 F HA 0.457 4.987 4.527 0.007 0.000 0.316 107 F C -1.586 174.213 175.800 -0.002 0.000 1.155 107 F CA -1.808 56.188 58.000 -0.007 0.000 0.916 107 F CB 0.239 39.230 39.000 -0.016 0.000 1.294 107 F HN -0.357 nan 8.300 nan 0.000 0.447 108 L N 2.693 124.126 121.223 0.351 0.000 2.275 108 L HA 0.440 4.784 4.340 0.006 0.000 0.288 108 L C -0.251 176.686 176.870 0.111 0.000 1.046 108 L CA -0.217 54.723 54.840 0.166 0.000 0.805 108 L CB 0.918 42.985 42.059 0.013 0.000 1.193 108 L HN 0.695 nan 8.230 nan 0.000 0.426 109 N N 2.531 121.263 118.700 0.055 0.000 2.500 109 N HA 0.305 5.049 4.740 0.006 0.000 0.236 109 N C -0.646 174.762 175.510 -0.170 0.000 1.022 109 N CA -0.449 52.541 53.050 -0.100 0.000 0.935 109 N CB 0.897 39.294 38.487 -0.150 0.000 1.147 109 N HN 0.384 nan 8.380 nan 0.000 0.512 110 V N 1.754 121.565 119.914 -0.173 0.000 2.775 110 V HA 0.392 4.516 4.120 0.006 0.000 0.299 110 V C 0.495 176.515 176.094 -0.123 0.000 1.062 110 V CA 0.179 62.384 62.300 -0.157 0.000 1.063 110 V CB 1.229 32.961 31.823 -0.152 0.000 0.994 110 V HN 0.685 nan 8.190 nan 0.000 0.483 111 E N 3.003 123.149 120.200 -0.089 0.000 2.601 111 E HA 0.230 4.584 4.350 0.006 0.000 0.219 111 E C 0.095 176.674 176.600 -0.036 0.000 0.964 111 E CA 0.491 56.870 56.400 -0.035 0.000 1.050 111 E CB 0.946 30.655 29.700 0.016 0.000 1.068 111 E HN 0.927 nan 8.360 nan 0.000 0.496 112 S N -1.137 114.532 115.700 -0.052 0.000 2.537 112 S HA 0.301 4.775 4.470 0.006 0.000 0.270 112 S C 0.039 174.645 174.600 0.010 0.000 1.142 112 S CA -0.823 57.363 58.200 -0.023 0.000 0.870 112 S CB 0.642 63.829 63.200 -0.022 0.000 1.112 112 S HN 0.142 nan 8.310 nan 0.000 0.466 113 F N 1.627 121.490 119.950 -0.145 0.000 2.161 113 F HA -0.115 4.414 4.527 0.003 0.000 0.300 113 F C 2.307 177.960 175.800 -0.246 0.000 1.089 113 F CA 1.540 59.411 58.000 -0.214 0.000 1.282 113 F CB -0.037 38.831 39.000 -0.221 0.000 1.010 113 F HN 0.725 nan 8.300 nan 0.000 0.485 114 M N 0.079 119.693 119.600 0.022 0.000 2.296 114 M HA -0.214 4.270 4.480 0.006 0.000 0.265 114 M C 2.127 178.392 176.300 -0.058 0.000 1.064 114 M CA 1.626 56.876 55.300 -0.084 0.000 1.109 114 M CB -0.277 32.275 32.600 -0.081 0.000 1.396 114 M HN 0.189 nan 8.290 nan 0.000 0.430 115 E N 0.240 120.419 120.200 -0.036 0.000 2.047 115 E HA -0.232 4.122 4.350 0.006 0.000 0.191 115 E C 1.942 178.523 176.600 -0.032 0.000 0.987 115 E CA 1.177 57.548 56.400 -0.047 0.000 0.799 115 E CB -0.170 29.488 29.700 -0.069 0.000 0.752 115 E HN 0.476 nan 8.360 nan 0.000 0.449 116 L N 1.739 122.953 121.223 -0.015 0.000 2.043 116 L HA -0.227 4.117 4.340 0.006 0.000 0.212 116 L C 2.076 178.986 176.870 0.065 0.000 1.075 116 L CA 1.933 56.786 54.840 0.021 0.000 0.752 116 L CB -0.237 41.837 42.059 0.026 0.000 0.891 116 L HN 0.015 nan 8.230 nan 0.000 0.432 117 K N -1.704 118.676 120.400 -0.033 0.000 2.155 117 K HA -0.072 4.252 4.320 0.006 0.000 0.203 117 K C 1.866 178.491 176.600 0.042 0.000 1.052 117 K CA 1.574 57.849 56.287 -0.020 0.000 0.948 117 K CB -0.325 32.046 32.500 -0.216 0.000 0.728 117 K HN 0.391 nan 8.250 nan 0.000 0.448 118 T N 2.002 116.556 114.554 -0.000 0.000 2.777 118 T HA -0.061 4.293 4.350 0.006 0.000 0.266 118 T C 1.960 176.672 174.700 0.019 0.000 1.040 118 T CA 0.982 63.083 62.100 0.001 0.000 1.141 118 T CB -0.143 68.715 68.868 -0.017 0.000 0.868 118 T HN 0.128 nan 8.240 nan 0.000 0.444 119 I N 0.884 121.470 120.570 0.028 0.000 2.226 119 I HA -0.143 4.031 4.170 0.006 0.000 0.245 119 I C 2.776 178.937 176.117 0.072 0.000 1.100 119 I CA 1.280 62.603 61.300 0.038 0.000 1.374 119 I CB -0.354 37.666 38.000 0.033 0.000 1.057 119 I HN 0.318 nan 8.210 nan 0.000 0.413 120 E N 0.723 121.001 120.200 0.130 0.000 2.058 120 E HA -0.227 4.126 4.350 0.006 0.000 0.194 120 E C 2.098 178.711 176.600 0.021 0.000 0.997 120 E CA 2.008 58.507 56.400 0.166 0.000 0.801 120 E CB 0.042 29.942 29.700 0.334 0.000 0.746 120 E HN 0.393 nan 8.360 nan 0.000 0.450 121 T N 1.230 115.795 114.554 0.018 0.000 2.720 121 T HA -0.147 4.207 4.350 0.006 0.000 0.268 121 T C 1.888 176.538 174.700 -0.084 0.000 1.037 121 T CA 1.397 63.465 62.100 -0.054 0.000 1.144 121 T CB -0.138 68.721 68.868 -0.015 0.000 0.864 121 T HN 0.205 nan 8.240 nan 0.000 0.444 122 I N 0.977 121.525 120.570 -0.037 0.000 2.333 122 I HA -0.067 4.107 4.170 0.006 0.000 0.246 122 I C 2.943 179.037 176.117 -0.037 0.000 1.106 122 I CA 0.817 62.099 61.300 -0.029 0.000 1.411 122 I CB -0.536 37.463 38.000 -0.002 0.000 1.082 122 I HN 0.170 nan 8.210 nan 0.000 0.420 123 A N 0.486 123.298 122.820 -0.014 0.000 1.883 123 A HA -0.319 4.004 4.320 0.006 0.000 0.217 123 A C 2.334 179.890 177.584 -0.047 0.000 1.186 123 A CA 2.117 54.172 52.037 0.030 0.000 0.624 123 A CB -0.870 18.204 19.000 0.124 0.000 0.822 123 A HN 0.504 nan 8.150 nan 0.000 0.444 124 Q N 0.234 119.841 119.800 -0.321 0.000 2.096 124 Q HA -0.210 4.133 4.340 0.006 0.000 0.204 124 Q C 2.232 178.042 176.000 -0.315 0.000 0.982 124 Q CA 2.542 57.882 55.803 -0.772 0.000 0.850 124 Q CB -0.230 27.736 28.738 -1.285 0.000 0.901 124 Q HN 0.803 nan 8.270 nan 0.000 0.422 125 S N -0.168 115.416 115.700 -0.194 0.000 2.423 125 S HA -0.084 4.390 4.470 0.006 0.000 0.231 125 S C 1.757 176.334 174.600 -0.038 0.000 1.014 125 S CA 0.806 58.949 58.200 -0.096 0.000 0.965 125 S CB -0.257 62.904 63.200 -0.066 0.000 0.785 125 S HN 0.442 nan 8.310 nan 0.000 0.495 126 L N 1.011 122.222 121.223 -0.021 0.000 2.558 126 L HA 0.293 4.636 4.340 0.006 0.000 0.225 126 L C 1.726 178.622 176.870 0.043 0.000 1.128 126 L CA 0.321 55.170 54.840 0.015 0.000 0.868 126 L CB -0.716 41.356 42.059 0.022 0.000 1.006 126 L HN 0.581 nan 8.230 nan 0.000 0.454 127 G N 1.873 110.710 108.800 0.062 0.000 2.221 127 G HA2 -0.285 3.679 3.960 0.006 0.000 0.265 127 G HA3 -0.285 3.679 3.960 0.006 0.000 0.265 127 G C 0.146 175.137 174.900 0.152 0.000 1.041 127 G CA 0.694 45.869 45.100 0.125 0.000 0.807 127 G HN 0.494 nan 8.290 nan 0.000 0.502 128 I N -4.114 116.558 120.570 0.171 0.000 2.892 128 I HA 0.828 5.002 4.170 0.006 0.000 0.306 128 I C -0.333 175.905 176.117 0.202 0.000 1.078 128 I CA -1.733 59.657 61.300 0.150 0.000 1.032 128 I CB 2.151 40.212 38.000 0.102 0.000 1.229 128 I HN -0.067 nan 8.210 nan 0.000 0.435 129 K N 3.468 123.949 120.400 0.135 0.000 2.292 129 K HA 0.624 4.948 4.320 0.006 0.000 0.270 129 K C -0.452 176.218 176.600 0.116 0.000 1.062 129 K CA -0.529 55.828 56.287 0.117 0.000 0.916 129 K CB 1.318 33.843 32.500 0.042 0.000 1.166 129 K HN 0.835 nan 8.250 nan 0.000 0.458 130 A N 5.053 127.955 122.820 0.136 0.000 2.451 130 A HA 0.189 4.513 4.320 0.006 0.000 0.266 130 A C -0.154 177.499 177.584 0.116 0.000 1.119 130 A CA -0.276 51.834 52.037 0.121 0.000 0.786 130 A CB 0.169 19.239 19.000 0.117 0.000 1.061 130 A HN 0.791 nan 8.150 nan 0.000 0.503 131 R N 1.269 121.850 120.500 0.135 0.000 2.401 131 R HA 0.382 4.726 4.340 0.006 0.000 0.299 131 R C -0.439 175.952 176.300 0.151 0.000 1.064 131 R CA 0.083 56.280 56.100 0.161 0.000 1.000 131 R CB 0.278 30.716 30.300 0.230 0.000 0.973 131 R HN 0.763 nan 8.270 nan 0.000 0.438 132 I N -1.791 118.816 120.570 0.061 0.000 2.969 132 I HA 0.533 4.707 4.170 0.006 0.000 0.307 132 I C -0.640 175.325 176.117 -0.253 0.000 1.149 132 I CA -0.665 60.606 61.300 -0.047 0.000 1.008 132 I CB 2.395 40.362 38.000 -0.054 0.000 1.232 132 I HN 0.338 nan 8.210 nan 0.000 0.435 133 S N 3.579 119.025 115.700 -0.423 0.000 2.566 133 S HA 0.812 5.286 4.470 0.006 0.000 0.298 133 S C -0.928 173.468 174.600 -0.341 0.000 1.083 133 S CA -0.701 57.192 58.200 -0.512 0.000 0.978 133 S CB 0.987 63.593 63.200 -0.990 0.000 1.073 133 S HN 0.603 nan 8.310 nan 0.000 0.491 134 I N 3.355 123.758 120.570 -0.277 0.000 2.389 134 I HA 0.436 4.609 4.170 0.006 0.000 0.288 134 I C 0.240 176.348 176.117 -0.014 0.000 0.999 134 I CA -0.677 60.466 61.300 -0.261 0.000 1.129 134 I CB 1.693 39.325 38.000 -0.614 0.000 1.288 134 I HN 0.578 nan 8.210 nan 0.000 0.444 135 R N 7.383 127.882 120.500 -0.001 0.000 2.267 135 R HA 0.386 4.729 4.340 0.006 0.000 0.319 135 R C -0.531 175.864 176.300 0.159 0.000 1.067 135 R CA -0.482 55.709 56.100 0.152 0.000 0.936 135 R CB 0.705 31.076 30.300 0.119 0.000 1.006 135 R HN 0.585 nan 8.270 nan 0.000 0.452 136 I N 1.884 122.580 120.570 0.210 0.000 2.460 136 I HA 0.326 4.499 4.170 0.006 0.000 0.298 136 I C -1.052 175.162 176.117 0.163 0.000 0.989 136 I CA -0.773 60.622 61.300 0.158 0.000 1.173 136 I CB 1.454 39.537 38.000 0.139 0.000 1.338 136 I HN 0.724 nan 8.210 nan 0.000 0.456 137 N N 7.923 126.697 118.700 0.124 0.000 2.462 137 N HA 0.414 5.158 4.740 0.006 0.000 0.242 137 N C -1.885 173.664 175.510 0.066 0.000 1.010 137 N CA -1.510 51.611 53.050 0.119 0.000 0.939 137 N CB 1.055 39.610 38.487 0.114 0.000 1.127 137 N HN 0.486 nan 8.380 nan 0.000 0.509 138 P HA 0.036 nan 4.420 nan 0.000 0.253 138 P C -0.586 176.713 177.300 -0.002 0.000 1.260 138 P CA 0.195 63.284 63.100 -0.018 0.000 0.800 138 P CB -0.100 31.536 31.700 -0.106 0.000 1.162 139 N N 0.482 119.199 118.700 0.028 0.000 2.688 139 N HA -0.172 4.572 4.740 0.006 0.000 0.258 139 N C -1.007 174.514 175.510 0.018 0.000 1.016 139 N CA 0.542 53.611 53.050 0.031 0.000 0.747 139 N CB -1.780 36.722 38.487 0.025 0.000 0.895 139 N HN 0.295 nan 8.380 nan 0.000 0.543 140 I N -0.012 120.570 120.570 0.019 0.000 2.465 140 I HA 0.190 4.363 4.170 0.006 0.000 0.291 140 I C -0.034 176.100 176.117 0.029 0.000 1.014 140 I CA -1.029 60.277 61.300 0.011 0.000 1.093 140 I CB 1.616 39.608 38.000 -0.013 0.000 1.267 140 I HN 0.091 nan 8.210 nan 0.000 0.431 141 D N 5.121 125.537 120.400 0.028 0.000 2.336 141 D HA 0.234 4.878 4.640 0.006 0.000 0.249 141 D C 0.860 177.181 176.300 0.035 0.000 1.213 141 D CA -0.037 53.984 54.000 0.036 0.000 0.870 141 D CB 1.708 42.526 40.800 0.030 0.000 1.076 141 D HN 0.653 nan 8.370 nan 0.000 0.483 142 A N 4.511 127.356 122.820 0.042 0.000 2.216 142 A HA -0.090 4.234 4.320 0.006 0.000 0.214 142 A C 0.740 178.348 177.584 0.040 0.000 1.160 142 A CA 0.336 52.396 52.037 0.038 0.000 0.725 142 A CB -0.497 18.520 19.000 0.029 0.000 0.784 142 A HN 0.753 nan 8.150 nan 0.000 0.472 143 K N -0.337 120.086 120.400 0.040 0.000 4.387 143 K HA -0.147 4.176 4.320 0.006 0.000 0.290 143 K C -0.075 176.551 176.600 0.044 0.000 0.936 143 K CA 0.874 57.182 56.287 0.036 0.000 0.890 143 K CB -2.068 30.451 32.500 0.031 0.000 1.617 143 K HN 0.567 nan 8.250 nan 0.000 0.437 144 T N -1.285 113.301 114.554 0.054 0.000 2.637 144 T HA 0.158 4.512 4.350 0.006 0.000 0.303 144 T C -1.396 173.365 174.700 0.101 0.000 1.288 144 T CA -0.784 61.363 62.100 0.078 0.000 1.040 144 T CB 1.061 69.978 68.868 0.081 0.000 1.644 144 T HN 0.461 nan 8.240 nan 0.000 0.480 145 H N 2.473 121.560 119.070 0.027 0.000 2.848 145 H HA 0.239 4.799 4.556 0.006 0.000 0.341 145 H C -1.520 173.840 175.328 0.054 0.000 1.060 145 H CA -1.266 54.795 56.048 0.023 0.000 1.444 145 H CB 1.579 31.363 29.762 0.037 0.000 1.446 145 H HN 0.307 nan 8.280 nan 0.000 0.583 146 P HA -0.235 nan 4.420 nan 0.000 0.216 146 P C 1.240 178.839 177.300 0.499 0.000 1.154 146 P CA 1.658 64.905 63.100 0.245 0.000 0.865 146 P CB -0.123 31.613 31.700 0.059 0.000 0.789 147 Y N -0.473 120.154 120.300 0.546 0.000 2.352 147 Y HA -0.038 4.513 4.550 0.003 0.000 0.292 147 Y C 2.320 178.322 175.900 0.169 0.000 1.136 147 Y CA 0.106 58.378 58.100 0.287 0.000 1.227 147 Y CB -0.310 38.296 38.460 0.244 0.000 0.991 147 Y HN -0.132 nan 8.280 nan 0.000 0.545 148 L N -0.967 120.424 121.223 0.280 0.000 2.628 148 L HA 0.100 4.444 4.340 0.006 0.000 0.229 148 L C 0.664 177.612 176.870 0.130 0.000 1.137 148 L CA -0.045 54.855 54.840 0.099 0.000 0.909 148 L CB 0.208 42.250 42.059 -0.028 0.000 1.137 148 L HN -0.130 nan 8.230 nan 0.000 0.470 149 S N 0.081 115.896 115.700 0.192 0.000 2.429 149 S HA 0.330 4.804 4.470 0.006 0.000 0.302 149 S C 0.867 175.586 174.600 0.199 0.000 1.115 149 S CA -0.388 57.906 58.200 0.157 0.000 1.095 149 S CB 0.728 64.016 63.200 0.148 0.000 0.987 149 S HN 0.372 nan 8.310 nan 0.000 0.474 150 T N 0.757 115.415 114.554 0.174 0.000 3.111 150 T HA 0.277 4.631 4.350 0.006 0.000 0.284 150 T C 1.088 175.937 174.700 0.248 0.000 0.983 150 T CA 0.156 62.421 62.100 0.275 0.000 0.900 150 T CB 0.273 69.232 68.868 0.151 0.000 1.132 150 T HN 0.550 nan 8.240 nan 0.000 0.531 151 G N 1.252 110.146 108.800 0.156 0.000 3.434 151 G HA2 0.498 4.462 3.960 0.006 0.000 0.258 151 G HA3 0.498 4.462 3.960 0.006 0.000 0.258 151 G C -0.138 174.827 174.900 0.108 0.000 1.128 151 G CA -0.229 44.951 45.100 0.132 0.000 0.792 151 G HN 0.353 nan 8.290 nan 0.000 0.539 152 L N 0.698 121.991 121.223 0.115 0.000 2.344 152 L HA 0.346 4.690 4.340 0.006 0.000 0.272 152 L C 1.751 178.669 176.870 0.080 0.000 1.035 152 L CA -1.003 53.888 54.840 0.084 0.000 0.807 152 L CB 1.711 43.816 42.059 0.076 0.000 1.237 152 L HN 0.058 nan 8.230 nan 0.000 0.442 153 K N 1.004 121.438 120.400 0.057 0.000 2.286 153 K HA -0.222 4.102 4.320 0.006 0.000 0.203 153 K C 1.203 177.827 176.600 0.041 0.000 1.045 153 K CA 1.585 57.899 56.287 0.046 0.000 0.935 153 K CB -0.197 32.322 32.500 0.032 0.000 0.737 153 K HN 0.718 nan 8.250 nan 0.000 0.460 154 E N 1.124 121.352 120.200 0.046 0.000 2.077 154 E HA -0.104 4.250 4.350 0.006 0.000 0.193 154 E C -0.053 176.568 176.600 0.035 0.000 0.989 154 E CA 0.484 56.908 56.400 0.040 0.000 0.800 154 E CB 0.034 29.764 29.700 0.051 0.000 0.746 154 E HN 0.558 nan 8.360 nan 0.000 0.452 155 N N 0.336 119.075 118.700 0.064 0.000 2.482 155 N HA -0.029 4.714 4.740 0.006 0.000 0.260 155 N C 0.584 176.062 175.510 -0.052 0.000 1.236 155 N CA 0.024 53.106 53.050 0.054 0.000 0.938 155 N CB 0.637 39.252 38.487 0.212 0.000 1.128 155 N HN 0.084 nan 8.380 nan 0.000 0.448 156 K N 0.511 120.745 120.400 -0.277 0.000 2.487 156 K HA 0.073 4.397 4.320 0.006 0.000 0.192 156 K C -0.717 175.626 176.600 -0.429 0.000 1.027 156 K CA 0.480 56.534 56.287 -0.389 0.000 1.054 156 K CB -0.050 32.143 32.500 -0.512 0.000 0.824 156 K HN 0.279 nan 8.250 nan 0.000 0.510 157 F N 1.871 121.851 119.950 0.050 0.000 2.404 157 F HA 0.469 5.001 4.527 0.008 0.000 0.339 157 F C 1.306 177.146 175.800 0.067 0.000 1.105 157 F CA 0.291 58.327 58.000 0.060 0.000 1.087 157 F CB 1.181 40.239 39.000 0.097 0.000 1.143 157 F HN 0.322 nan 8.300 nan 0.000 0.491 158 G N 1.136 110.081 108.800 0.242 0.000 2.697 158 G HA2 0.034 3.998 3.960 0.006 0.000 0.240 158 G HA3 0.034 3.998 3.960 0.006 0.000 0.240 158 G C -1.410 173.543 174.900 0.089 0.000 1.346 158 G CA -0.491 44.705 45.100 0.159 0.000 0.887 158 G HN 0.869 nan 8.290 nan 0.000 0.569 159 V N -0.382 119.576 119.914 0.073 0.000 3.188 159 V HA 0.788 4.912 4.120 0.006 0.000 0.305 159 V C 1.189 177.312 176.094 0.049 0.000 1.232 159 V CA -0.129 62.196 62.300 0.042 0.000 1.043 159 V CB 1.527 33.352 31.823 0.003 0.000 1.068 159 V HN 2.109 nan 8.190 nan 0.000 0.439 160 G N -0.301 108.522 108.800 0.037 0.000 2.667 160 G HA2 0.276 4.240 3.960 0.006 0.000 0.250 160 G HA3 0.276 4.240 3.960 0.006 0.000 0.250 160 G C 0.623 175.546 174.900 0.039 0.000 1.212 160 G CA 0.496 45.617 45.100 0.036 0.000 0.874 160 G HN 0.953 nan 8.290 nan 0.000 0.561 161 E N -0.133 120.088 120.200 0.035 0.000 2.058 161 E HA -0.170 4.184 4.350 0.006 0.000 0.194 161 E C 2.157 178.780 176.600 0.038 0.000 0.997 161 E CA 1.153 57.576 56.400 0.037 0.000 0.801 161 E CB -0.005 29.709 29.700 0.022 0.000 0.746 161 E HN 0.351 nan 8.360 nan 0.000 0.450 162 K N 0.604 121.023 120.400 0.031 0.000 2.009 162 K HA -0.226 4.097 4.320 0.006 0.000 0.210 162 K C 2.150 178.769 176.600 0.032 0.000 1.049 162 K CA 1.783 58.090 56.287 0.033 0.000 0.929 162 K CB -0.505 32.014 32.500 0.032 0.000 0.714 162 K HN 0.209 nan 8.250 nan 0.000 0.440 163 E N 0.597 120.810 120.200 0.021 0.000 2.204 163 E HA -0.102 4.252 4.350 0.006 0.000 0.194 163 E C 1.720 178.275 176.600 -0.074 0.000 0.989 163 E CA 1.091 57.483 56.400 -0.012 0.000 0.824 163 E CB -0.030 29.668 29.700 -0.003 0.000 0.756 163 E HN 0.291 nan 8.360 nan 0.000 0.477 164 A N 0.512 123.332 122.820 -0.000 0.000 1.898 164 A HA -0.101 4.223 4.320 0.006 0.000 0.216 164 A C 2.169 179.863 177.584 0.184 0.000 1.181 164 A CA 1.196 53.274 52.037 0.070 0.000 0.620 164 A CB -0.625 18.470 19.000 0.159 0.000 0.819 164 A HN 0.330 nan 8.150 nan 0.000 0.442 165 L N -0.829 120.471 121.223 0.128 0.000 2.046 165 L HA -0.206 4.138 4.340 0.006 0.000 0.208 165 L C 2.657 179.597 176.870 0.117 0.000 1.077 165 L CA 1.877 56.793 54.840 0.127 0.000 0.747 165 L CB -0.567 41.529 42.059 0.062 0.000 0.896 165 L HN 0.560 nan 8.230 nan 0.000 0.432 166 E N 0.216 120.444 120.200 0.048 0.000 2.110 166 E HA -0.234 4.120 4.350 0.006 0.000 0.193 166 E C 2.333 178.891 176.600 -0.069 0.000 0.988 166 E CA 1.179 57.608 56.400 0.048 0.000 0.804 166 E CB 0.019 29.761 29.700 0.071 0.000 0.745 166 E HN 0.420 nan 8.360 nan 0.000 0.458 167 M N -0.573 118.814 119.600 -0.355 0.000 2.156 167 M HA -0.084 4.399 4.480 0.006 0.000 0.264 167 M C 1.871 178.079 176.300 -0.153 0.000 1.067 167 M CA 1.192 56.131 55.300 -0.602 0.000 1.131 167 M CB -0.154 31.982 32.600 -0.773 0.000 1.368 167 M HN 0.121 nan 8.290 nan 0.000 0.416 168 F N 0.541 120.446 119.950 -0.075 0.000 2.134 168 F HA -0.225 4.305 4.527 0.004 0.000 0.299 168 F C 2.071 177.904 175.800 0.056 0.000 1.097 168 F CA 1.392 59.392 58.000 -0.001 0.000 1.264 168 F CB -0.393 38.602 39.000 -0.008 0.000 1.001 168 F HN 0.021 nan 8.300 nan 0.000 0.479 169 L N -2.042 119.340 121.223 0.265 0.000 2.083 169 L HA -0.259 4.085 4.340 0.006 0.000 0.209 169 L C 2.236 179.233 176.870 0.211 0.000 1.083 169 L CA 1.372 56.331 54.840 0.198 0.000 0.752 169 L CB -0.718 41.443 42.059 0.170 0.000 0.899 169 L HN 0.298 nan 8.230 nan 0.000 0.433 170 W N 0.415 121.763 121.300 0.080 0.000 2.363 170 W HA -0.190 4.476 4.660 0.010 0.000 0.296 170 W C 2.548 179.119 176.519 0.088 0.000 1.212 170 W CA 1.773 59.191 57.345 0.123 0.000 1.260 170 W CB -0.044 29.558 29.460 0.237 0.000 1.131 170 W HN 0.103 nan 8.180 nan 0.000 0.530 171 A N -0.140 122.864 122.820 0.307 0.000 1.930 171 A HA -0.192 4.132 4.320 0.006 0.000 0.217 171 A C 1.960 179.587 177.584 0.072 0.000 1.175 171 A CA 1.826 53.970 52.037 0.178 0.000 0.627 171 A CB -0.805 18.245 19.000 0.084 0.000 0.815 171 A HN 0.327 nan 8.150 nan 0.000 0.443 172 K N 0.096 120.545 120.400 0.082 0.000 2.026 172 K HA -0.178 4.145 4.320 0.006 0.000 0.208 172 K C 1.966 178.546 176.600 -0.033 0.000 1.048 172 K CA 1.797 58.108 56.287 0.041 0.000 0.929 172 K CB -0.169 32.371 32.500 0.067 0.000 0.713 172 K HN 0.459 nan 8.250 nan 0.000 0.439 173 K N 0.554 120.907 120.400 -0.078 0.000 2.057 173 K HA -0.047 4.277 4.320 0.006 0.000 0.206 173 K C 1.145 177.619 176.600 -0.209 0.000 1.050 173 K CA 0.588 56.783 56.287 -0.153 0.000 0.935 173 K CB -0.188 32.181 32.500 -0.217 0.000 0.715 173 K HN 0.013 nan 8.250 nan 0.000 0.439 174 S N 0.040 115.586 115.700 -0.256 0.000 2.552 174 S HA 0.111 4.585 4.470 0.006 0.000 0.289 174 S C 0.837 175.318 174.600 -0.197 0.000 1.304 174 S CA -0.186 57.883 58.200 -0.219 0.000 1.063 174 S CB 1.089 64.207 63.200 -0.137 0.000 0.848 174 S HN 0.322 nan 8.310 nan 0.000 0.499 175 A N 4.161 126.762 122.820 -0.366 0.000 2.251 175 A HA 0.305 4.629 4.320 0.006 0.000 0.209 175 A C 0.572 177.662 177.584 -0.823 0.000 1.187 175 A CA 0.192 51.846 52.037 -0.638 0.000 0.823 175 A CB -0.335 18.150 19.000 -0.859 0.000 0.846 175 A HN 0.823 nan 8.150 nan 0.000 0.486 176 F N -0.923 119.020 119.950 -0.012 0.000 2.698 176 F HA 0.478 5.009 4.527 0.006 0.000 0.304 176 F C -0.191 175.631 175.800 0.037 0.000 1.108 176 F CA -0.241 57.770 58.000 0.017 0.000 1.263 176 F CB 0.289 39.303 39.000 0.025 0.000 1.013 176 F HN -0.107 nan 8.300 nan 0.000 0.532 177 L N 0.653 121.947 121.223 0.117 0.000 2.436 177 L HA 0.476 4.819 4.340 0.006 0.000 0.268 177 L C -0.735 176.173 176.870 0.063 0.000 0.974 177 L CA -0.551 54.357 54.840 0.113 0.000 0.826 177 L CB 2.867 45.015 42.059 0.148 0.000 1.291 177 L HN -0.029 nan 8.230 nan 0.000 0.406 178 E N 5.157 125.400 120.200 0.071 0.000 2.437 178 E HA 0.322 4.675 4.350 0.006 0.000 0.238 178 E C -2.562 174.087 176.600 0.081 0.000 0.969 178 E CA -1.793 54.648 56.400 0.069 0.000 0.759 178 E CB 1.655 31.399 29.700 0.073 0.000 1.283 178 E HN 0.201 nan 8.360 nan 0.000 0.416 179 P HA -0.016 nan 4.420 nan 0.000 0.271 179 P C 0.419 177.818 177.300 0.165 0.000 1.233 179 P CA 0.055 63.221 63.100 0.110 0.000 0.764 179 P CB 1.312 33.137 31.700 0.208 0.000 0.825 180 V N 0.320 120.321 119.914 0.144 0.000 3.382 180 V HA 0.372 4.496 4.120 0.006 0.000 0.296 180 V C 0.242 176.470 176.094 0.222 0.000 1.529 180 V CA 0.023 62.434 62.300 0.185 0.000 1.048 180 V CB 0.129 32.109 31.823 0.262 0.000 0.878 180 V HN 0.607 nan 8.190 nan 0.000 0.442 181 S N 0.350 116.128 115.700 0.131 0.000 2.547 181 S HA 0.788 5.262 4.470 0.006 0.000 0.270 181 S C -1.023 173.662 174.600 0.142 0.000 1.150 181 S CA -0.004 58.259 58.200 0.104 0.000 0.850 181 S CB 2.062 65.157 63.200 -0.175 0.000 1.118 181 S HN 1.037 nan 8.310 nan 0.000 0.461 182 V N 3.006 123.018 119.914 0.163 0.000 2.667 182 V HA 0.765 4.889 4.120 0.006 0.000 0.308 182 V C -0.429 175.697 176.094 0.053 0.000 1.048 182 V CA -0.642 61.769 62.300 0.186 0.000 0.928 182 V CB 1.609 33.516 31.823 0.139 0.000 1.004 182 V HN 1.029 nan 8.190 nan 0.000 0.444 183 H N 3.135 122.194 119.070 -0.019 0.000 2.996 183 H HA 0.705 5.264 4.556 0.005 0.000 0.368 183 H C -2.051 173.323 175.328 0.075 0.000 1.185 183 H CA -0.869 55.136 56.048 -0.073 0.000 1.160 183 H CB 2.346 32.072 29.762 -0.060 0.000 1.820 183 H HN 0.787 nan 8.280 nan 0.000 0.547 184 F N 1.613 121.192 119.950 -0.618 0.000 2.668 184 F HA 0.547 5.078 4.527 0.007 0.000 0.309 184 F C -1.914 173.708 175.800 -0.297 0.000 1.117 184 F CA -0.895 56.956 58.000 -0.248 0.000 0.951 184 F CB 1.812 40.731 39.000 -0.135 0.000 1.323 184 F HN 0.621 nan 8.300 nan 0.000 0.451 185 H N 3.720 122.839 119.070 0.082 0.000 3.221 185 H HA 0.382 4.941 4.556 0.006 0.000 0.324 185 H C -0.039 175.368 175.328 0.133 0.000 1.212 185 H CA -0.624 55.438 56.048 0.024 0.000 1.624 185 H CB 1.064 30.821 29.762 -0.008 0.000 1.899 185 H HN 0.827 nan 8.280 nan 0.000 0.538 186 I N 1.161 121.695 120.570 -0.060 0.000 3.111 186 I HA 0.492 4.666 4.170 0.006 0.000 0.272 186 I C 0.771 176.829 176.117 -0.098 0.000 1.268 186 I CA 0.857 62.149 61.300 -0.013 0.000 1.467 186 I CB 0.188 38.221 38.000 0.056 0.000 1.087 186 I HN 0.566 nan 8.210 nan 0.000 0.467 187 G N 0.119 108.709 108.800 -0.350 0.000 2.315 187 G HA2 0.354 4.318 3.960 0.006 0.000 0.294 187 G HA3 0.354 4.318 3.960 0.006 0.000 0.294 187 G C -1.753 173.056 174.900 -0.151 0.000 1.300 187 G CA -0.021 44.983 45.100 -0.159 0.000 0.843 187 G HN 0.135 nan 8.290 nan 0.000 0.527 188 S N -1.191 114.515 115.700 0.010 0.000 2.568 188 S HA 0.561 5.035 4.470 0.006 0.000 0.293 188 S C 0.103 174.726 174.600 0.037 0.000 1.089 188 S CA 0.696 58.928 58.200 0.053 0.000 0.945 188 S CB 1.653 64.877 63.200 0.040 0.000 1.077 188 S HN 2.038 nan 8.310 nan 0.000 0.485 189 Q N 1.570 121.412 119.800 0.069 0.000 2.464 189 Q HA -0.137 4.206 4.340 0.006 0.000 0.304 189 Q C -1.602 174.436 176.000 0.063 0.000 1.401 189 Q CA 0.710 56.565 55.803 0.087 0.000 0.806 189 Q CB -2.227 26.580 28.738 0.116 0.000 1.134 189 Q HN 0.631 nan 8.270 nan 0.000 0.411 190 L N 1.168 122.415 121.223 0.040 0.000 2.292 190 L HA 0.243 4.587 4.340 0.006 0.000 0.284 190 L C 0.933 177.820 176.870 0.028 0.000 1.065 190 L CA -0.856 54.004 54.840 0.034 0.000 0.806 190 L CB 0.508 42.583 42.059 0.027 0.000 1.175 190 L HN 0.213 nan 8.230 nan 0.000 0.431 191 L N 0.979 122.223 121.223 0.035 0.000 2.556 191 L HA 0.223 4.567 4.340 0.006 0.000 0.226 191 L C 0.416 177.306 176.870 0.033 0.000 1.089 191 L CA 0.847 55.704 54.840 0.029 0.000 0.864 191 L CB -0.458 41.621 42.059 0.034 0.000 1.067 191 L HN 0.556 nan 8.230 nan 0.000 0.477 192 D N -0.341 120.084 120.400 0.041 0.000 2.280 192 D HA 0.140 4.784 4.640 0.006 0.000 0.236 192 D C 0.868 177.207 176.300 0.066 0.000 1.082 192 D CA -0.218 53.810 54.000 0.048 0.000 0.834 192 D CB 1.725 42.551 40.800 0.043 0.000 1.100 192 D HN -0.081 nan 8.370 nan 0.000 0.486 193 L N 4.020 125.291 121.223 0.079 0.000 2.395 193 L HA 0.096 4.440 4.340 0.006 0.000 0.218 193 L C 1.565 178.502 176.870 0.112 0.000 1.130 193 L CA 1.395 56.307 54.840 0.121 0.000 0.826 193 L CB -0.226 41.914 42.059 0.136 0.000 0.941 193 L HN 0.465 nan 8.230 nan 0.000 0.451 194 E N 0.242 120.488 120.200 0.077 0.000 2.031 194 E HA -0.189 4.165 4.350 0.006 0.000 0.193 194 E C -0.455 176.180 176.600 0.058 0.000 0.994 194 E CA 1.565 58.002 56.400 0.061 0.000 0.800 194 E CB -1.152 28.573 29.700 0.043 0.000 0.752 194 E HN 0.451 nan 8.360 nan 0.000 0.447 195 P HA -0.163 nan 4.420 nan 0.000 0.217 195 P C 1.209 178.547 177.300 0.063 0.000 1.148 195 P CA 1.174 64.301 63.100 0.046 0.000 0.828 195 P CB -0.007 31.720 31.700 0.045 0.000 0.783 196 I N -1.355 119.285 120.570 0.117 0.000 2.163 196 I HA -0.205 3.969 4.170 0.006 0.000 0.240 196 I C 2.058 178.270 176.117 0.159 0.000 1.081 196 I CA 1.205 62.624 61.300 0.199 0.000 1.353 196 I CB -0.618 37.560 38.000 0.298 0.000 1.054 196 I HN -0.116 nan 8.210 nan 0.000 0.407 197 I N 0.810 121.452 120.570 0.120 0.000 2.226 197 I HA -0.290 3.884 4.170 0.006 0.000 0.245 197 I C 2.554 178.686 176.117 0.025 0.000 1.100 197 I CA 1.609 62.956 61.300 0.077 0.000 1.374 197 I CB -1.314 36.722 38.000 0.061 0.000 1.057 197 I HN 0.403 nan 8.210 nan 0.000 0.413 198 E N 1.019 121.224 120.200 0.007 0.000 2.110 198 E HA -0.210 4.144 4.350 0.006 0.000 0.193 198 E C 2.286 178.830 176.600 -0.093 0.000 0.988 198 E CA 1.444 57.827 56.400 -0.029 0.000 0.804 198 E CB 0.089 29.778 29.700 -0.019 0.000 0.745 198 E HN 0.432 nan 8.360 nan 0.000 0.458 199 A N 0.438 123.168 122.820 -0.150 0.000 1.898 199 A HA -0.139 4.185 4.320 0.006 0.000 0.216 199 A C 2.368 179.600 177.584 -0.585 0.000 1.181 199 A CA 1.692 53.481 52.037 -0.414 0.000 0.620 199 A CB -0.526 18.165 19.000 -0.514 0.000 0.819 199 A HN 0.283 nan 8.150 nan 0.000 0.442 200 S N -0.096 115.438 115.700 -0.276 0.000 2.382 200 S HA -0.219 4.254 4.470 0.006 0.000 0.228 200 S C 2.103 176.745 174.600 0.071 0.000 1.027 200 S CA 1.616 59.850 58.200 0.058 0.000 0.991 200 S CB -0.352 63.018 63.200 0.284 0.000 0.823 200 S HN 0.707 nan 8.310 nan 0.000 0.469 201 Q N 0.652 120.446 119.800 -0.010 0.000 2.050 201 Q HA -0.111 4.233 4.340 0.006 0.000 0.202 201 Q C 2.127 178.114 176.000 -0.023 0.000 0.980 201 Q CA 1.167 56.961 55.803 -0.015 0.000 0.840 201 Q CB -0.200 28.524 28.738 -0.024 0.000 0.898 201 Q HN 0.259 nan 8.270 nan 0.000 0.424 202 K N 0.188 120.550 120.400 -0.063 0.000 2.057 202 K HA -0.093 4.231 4.320 0.006 0.000 0.207 202 K C 1.957 178.539 176.600 -0.030 0.000 1.049 202 K CA 0.925 57.177 56.287 -0.059 0.000 0.931 202 K CB -0.469 31.977 32.500 -0.090 0.000 0.714 202 K HN 0.014 nan 8.250 nan 0.000 0.440 203 V N 0.593 120.484 119.914 -0.039 0.000 2.548 203 V HA -0.129 3.994 4.120 0.006 0.000 0.249 203 V C 2.107 178.368 176.094 0.279 0.000 1.055 203 V CA 1.680 64.029 62.300 0.081 0.000 1.065 203 V CB -0.631 31.195 31.823 0.005 0.000 0.681 203 V HN 0.304 nan 8.190 nan 0.000 0.462 204 A N -0.084 122.897 122.820 0.268 0.000 1.969 204 A HA -0.202 4.122 4.320 0.006 0.000 0.218 204 A C 2.321 179.914 177.584 0.015 0.000 1.169 204 A CA 1.893 53.981 52.037 0.084 0.000 0.635 204 A CB -0.361 18.571 19.000 -0.113 0.000 0.810 204 A HN 0.514 nan 8.150 nan 0.000 0.445 205 K N 0.351 120.758 120.400 0.012 0.000 2.057 205 K HA -0.102 4.222 4.320 0.006 0.000 0.206 205 K C 1.930 178.522 176.600 -0.013 0.000 1.050 205 K CA 1.617 57.896 56.287 -0.013 0.000 0.935 205 K CB -0.396 32.094 32.500 -0.017 0.000 0.715 205 K HN 0.649 nan 8.250 nan 0.000 0.439 206 I N -1.934 118.637 120.570 0.002 0.000 2.439 206 I HA -0.048 4.126 4.170 0.006 0.000 0.251 206 I C 2.162 178.245 176.117 -0.055 0.000 1.139 206 I CA 1.295 62.581 61.300 -0.024 0.000 1.438 206 I CB -0.357 37.635 38.000 -0.013 0.000 1.085 206 I HN 0.015 nan 8.210 nan 0.000 0.427 207 A N 1.949 124.771 122.820 0.003 0.000 1.902 207 A HA -0.231 4.093 4.320 0.006 0.000 0.217 207 A C 2.530 180.078 177.584 -0.059 0.000 1.181 207 A CA 2.055 54.085 52.037 -0.011 0.000 0.623 207 A CB -0.673 18.421 19.000 0.157 0.000 0.818 207 A HN 0.574 nan 8.150 nan 0.000 0.443 208 K N -0.321 120.049 120.400 -0.049 0.000 2.097 208 K HA -0.140 4.184 4.320 0.006 0.000 0.206 208 K C 2.274 178.836 176.600 -0.063 0.000 1.049 208 K CA 1.666 57.917 56.287 -0.060 0.000 0.933 208 K CB -0.222 32.244 32.500 -0.056 0.000 0.717 208 K HN 0.416 nan 8.250 nan 0.000 0.442 209 S N 0.195 115.856 115.700 -0.064 0.000 2.368 209 S HA -0.084 4.389 4.470 0.006 0.000 0.224 209 S C 1.891 176.437 174.600 -0.090 0.000 1.029 209 S CA 0.720 58.881 58.200 -0.064 0.000 0.988 209 S CB -0.172 62.996 63.200 -0.054 0.000 0.838 209 S HN 0.275 nan 8.310 nan 0.000 0.462 210 L N 1.812 122.948 121.223 -0.146 0.000 2.046 210 L HA 0.028 4.371 4.340 0.006 0.000 0.208 210 L C 2.238 179.022 176.870 -0.144 0.000 1.077 210 L CA 1.592 56.301 54.840 -0.218 0.000 0.747 210 L CB -0.792 41.001 42.059 -0.443 0.000 0.896 210 L HN 0.414 nan 8.230 nan 0.000 0.432 211 I N -1.003 119.499 120.570 -0.112 0.000 2.252 211 I HA -0.277 3.897 4.170 0.006 0.000 0.245 211 I C 2.511 178.595 176.117 -0.054 0.000 1.102 211 I CA 1.120 62.376 61.300 -0.073 0.000 1.385 211 I CB -0.693 37.270 38.000 -0.062 0.000 1.064 211 I HN 0.209 nan 8.210 nan 0.000 0.414 212 A N 0.862 123.650 122.820 -0.053 0.000 2.076 212 A HA -0.110 4.214 4.320 0.006 0.000 0.220 212 A C 2.052 179.617 177.584 -0.031 0.000 1.160 212 A CA 1.302 53.316 52.037 -0.038 0.000 0.653 212 A CB -0.721 18.258 19.000 -0.036 0.000 0.801 212 A HN 0.479 nan 8.150 nan 0.000 0.455 213 L N -1.467 119.734 121.223 -0.037 0.000 2.685 213 L HA 0.273 4.617 4.340 0.006 0.000 0.233 213 L C 1.606 178.468 176.870 -0.014 0.000 1.173 213 L CA 0.411 55.238 54.840 -0.022 0.000 0.961 213 L CB -0.197 41.850 42.059 -0.020 0.000 1.217 213 L HN 0.554 nan 8.230 nan 0.000 0.478 214 G N 0.660 109.449 108.800 -0.019 0.000 2.225 214 G HA2 -0.293 3.670 3.960 0.006 0.000 0.254 214 G HA3 -0.293 3.670 3.960 0.006 0.000 0.254 214 G C 0.362 175.260 174.900 -0.004 0.000 0.988 214 G CA -0.269 44.825 45.100 -0.011 0.000 0.625 214 G HN 0.294 nan 8.290 nan 0.000 0.527 215 I N 1.964 122.529 120.570 -0.009 0.000 2.581 215 I HA 0.155 4.329 4.170 0.006 0.000 0.285 215 I C 0.472 176.587 176.117 -0.002 0.000 1.129 215 I CA 0.113 61.420 61.300 0.012 0.000 1.397 215 I CB 0.683 38.667 38.000 -0.026 0.000 1.399 215 I HN 0.099 nan 8.210 nan 0.000 0.537 216 D N 7.918 128.332 120.400 0.022 0.000 2.608 216 D HA 0.224 4.868 4.640 0.006 0.000 0.224 216 D C 0.023 176.332 176.300 0.015 0.000 1.123 216 D CA -0.192 53.812 54.000 0.007 0.000 1.030 216 D CB 0.045 40.849 40.800 0.006 0.000 1.093 216 D HN 0.317 nan 8.370 nan 0.000 0.497 217 L N 2.046 123.274 121.223 0.008 0.000 2.461 217 L HA 0.238 4.582 4.340 0.006 0.000 0.272 217 L C 1.773 178.620 176.870 -0.039 0.000 1.197 217 L CA -0.085 54.771 54.840 0.027 0.000 0.836 217 L CB 0.758 42.840 42.059 0.037 0.000 1.105 217 L HN 0.276 nan 8.230 nan 0.000 0.477 218 R N 1.672 122.115 120.500 -0.096 0.000 2.568 218 R HA 0.278 4.622 4.340 0.006 0.000 0.254 218 R C -0.732 175.249 176.300 -0.532 0.000 0.925 218 R CA 0.173 56.049 56.100 -0.375 0.000 1.025 218 R CB 0.724 30.668 30.300 -0.592 0.000 1.428 218 R HN 0.351 nan 8.270 nan 0.000 0.573 219 F N -0.312 119.723 119.950 0.141 0.000 2.563 219 F HA 0.454 4.985 4.527 0.006 0.000 0.316 219 F C -0.582 175.351 175.800 0.221 0.000 1.076 219 F CA -1.297 56.812 58.000 0.182 0.000 0.921 219 F CB 1.598 40.751 39.000 0.254 0.000 1.209 219 F HN -0.268 nan 8.300 nan 0.000 0.462 220 F N 2.634 122.726 119.950 0.238 0.000 2.610 220 F HA 0.335 4.866 4.527 0.006 0.000 0.355 220 F C -0.799 175.050 175.800 0.082 0.000 1.140 220 F CA -0.761 57.318 58.000 0.132 0.000 1.037 220 F CB 0.486 39.526 39.000 0.066 0.000 1.287 220 F HN 0.354 nan 8.300 nan 0.000 0.457 221 D N 4.650 124.917 120.400 -0.221 0.000 2.274 221 D HA 0.216 4.859 4.640 0.006 0.000 0.239 221 D C 0.799 176.649 176.300 -0.751 0.000 1.104 221 D CA 0.034 53.880 54.000 -0.257 0.000 0.840 221 D CB 1.895 42.717 40.800 0.036 0.000 1.100 221 D HN 0.431 nan 8.370 nan 0.000 0.477 222 V N 1.824 121.345 119.914 -0.655 0.000 3.647 222 V HA 0.427 4.551 4.120 0.006 0.000 0.279 222 V C 1.164 176.779 176.094 -0.799 0.000 1.314 222 V CA 0.667 62.325 62.300 -1.070 0.000 1.125 222 V CB -0.665 30.927 31.823 -0.386 0.000 0.907 222 V HN 0.743 nan 8.190 nan 0.000 0.434 223 G N 0.158 108.676 108.800 -0.471 0.000 2.598 223 G HA2 0.127 4.091 3.960 0.006 0.000 0.244 223 G HA3 0.127 4.091 3.960 0.006 0.000 0.244 223 G C 0.325 175.290 174.900 0.109 0.000 1.302 223 G CA -0.027 45.022 45.100 -0.085 0.000 0.903 223 G HN 1.349 nan 8.290 nan 0.000 0.575 224 G N -3.083 105.910 108.800 0.321 0.000 3.341 224 G HA2 0.738 4.701 3.960 0.006 0.000 0.177 224 G HA3 0.738 4.701 3.960 0.006 0.000 0.177 224 G C 1.406 176.435 174.900 0.216 0.000 1.236 224 G CA 1.372 46.608 45.100 0.227 0.000 0.888 224 G HN 2.595 nan 8.290 nan 0.000 0.644 225 G N -0.978 107.942 108.800 0.201 0.000 2.307 225 G HA2 -0.207 3.756 3.960 0.006 0.000 0.210 225 G HA3 -0.207 3.756 3.960 0.006 0.000 0.210 225 G C 0.514 175.433 174.900 0.032 0.000 1.005 225 G CA 0.033 45.175 45.100 0.071 0.000 0.634 225 G HN 0.655 nan 8.290 nan 0.000 0.496 226 I N 2.913 123.478 120.570 -0.008 0.000 2.742 226 I HA 0.343 4.517 4.170 0.006 0.000 0.287 226 I C 1.531 177.653 176.117 0.007 0.000 1.186 226 I CA 0.796 62.063 61.300 -0.055 0.000 1.417 226 I CB 0.525 38.444 38.000 -0.136 0.000 1.377 226 I HN 0.253 nan 8.210 nan 0.000 0.556 227 G N 5.758 114.557 108.800 -0.003 0.000 2.528 227 G HA2 0.541 4.504 3.960 0.006 0.000 0.289 227 G HA3 0.541 4.504 3.960 0.006 0.000 0.289 227 G C -0.255 174.598 174.900 -0.080 0.000 1.192 227 G CA -0.471 44.626 45.100 -0.005 0.000 0.921 227 G HN 0.572 nan 8.290 nan 0.000 0.512 228 V N -2.056 117.728 119.914 -0.216 0.000 3.093 228 V HA 0.758 4.882 4.120 0.006 0.000 0.320 228 V C 0.598 176.465 176.094 -0.379 0.000 1.093 228 V CA -0.842 61.261 62.300 -0.329 0.000 1.016 228 V CB 1.703 33.246 31.823 -0.465 0.000 1.096 228 V HN 0.634 nan 8.190 nan 0.000 0.452 229 S N 0.596 116.135 115.700 -0.267 0.000 3.483 229 S HA 0.339 4.813 4.470 0.006 0.000 0.274 229 S C 0.357 174.880 174.600 -0.129 0.000 1.289 229 S CA -0.334 57.779 58.200 -0.145 0.000 0.938 229 S CB -1.024 62.136 63.200 -0.067 0.000 1.453 229 S HN 0.710 nan 8.310 nan 0.000 0.494 230 Y N 2.385 122.666 120.300 -0.031 0.000 2.220 230 Y HA 0.084 4.637 4.550 0.006 0.000 0.291 230 Y C 1.756 177.638 175.900 -0.029 0.000 1.129 230 Y CA 0.783 58.833 58.100 -0.083 0.000 1.161 230 Y CB 0.152 38.517 38.460 -0.159 0.000 0.997 230 Y HN 0.575 nan 8.280 nan 0.000 0.522 231 E N 0.238 120.533 120.200 0.158 0.000 2.939 231 E HA 0.134 4.488 4.350 0.006 0.000 0.215 231 E C -0.491 176.152 176.600 0.072 0.000 1.025 231 E CA -0.134 56.332 56.400 0.110 0.000 1.259 231 E CB -0.197 29.568 29.700 0.109 0.000 1.228 231 E HN 0.304 nan 8.360 nan 0.000 0.443 232 N N 1.492 120.224 118.700 0.053 0.000 2.714 232 N HA -0.162 4.581 4.740 0.006 0.000 0.250 232 N C -0.630 174.896 175.510 0.026 0.000 1.117 232 N CA 1.121 54.191 53.050 0.032 0.000 0.719 232 N CB -0.919 37.589 38.487 0.035 0.000 1.081 232 N HN 0.411 nan 8.380 nan 0.000 0.557 233 E N 0.885 121.101 120.200 0.026 0.000 2.342 233 E HA 0.293 4.647 4.350 0.006 0.000 0.257 233 E C 0.423 177.028 176.600 0.008 0.000 1.150 233 E CA -0.375 56.039 56.400 0.023 0.000 0.926 233 E CB 0.818 30.538 29.700 0.033 0.000 1.074 233 E HN 0.145 nan 8.360 nan 0.000 0.449 234 E N 0.426 120.632 120.200 0.009 0.000 2.354 234 E HA 0.199 4.553 4.350 0.006 0.000 0.269 234 E C -0.593 176.005 176.600 -0.003 0.000 1.036 234 E CA -0.014 56.387 56.400 0.003 0.000 0.876 234 E CB 0.855 30.559 29.700 0.008 0.000 1.009 234 E HN 0.307 nan 8.360 nan 0.000 0.416 235 T N 2.312 116.858 114.554 -0.013 0.000 2.888 235 T HA 0.352 4.706 4.350 0.006 0.000 0.284 235 T C 0.482 175.172 174.700 -0.016 0.000 1.017 235 T CA -0.714 61.373 62.100 -0.022 0.000 1.022 235 T CB 0.739 69.582 68.868 -0.041 0.000 1.013 235 T HN 0.302 nan 8.240 nan 0.000 0.465 236 I N 3.133 123.692 120.570 -0.018 0.000 2.662 236 I HA 0.013 4.187 4.170 0.006 0.000 0.285 236 I C 0.867 176.971 176.117 -0.023 0.000 1.161 236 I CA 0.252 61.548 61.300 -0.006 0.000 1.415 236 I CB 0.187 38.176 38.000 -0.017 0.000 1.385 236 I HN 0.367 nan 8.210 nan 0.000 0.552 237 K N 6.063 126.471 120.400 0.013 0.000 2.298 237 K HA 0.119 4.443 4.320 0.006 0.000 0.280 237 K C 0.875 177.491 176.600 0.027 0.000 1.032 237 K CA -0.756 55.537 56.287 0.010 0.000 0.958 237 K CB 1.146 33.672 32.500 0.042 0.000 0.978 237 K HN 0.510 nan 8.250 nan 0.000 0.472 238 L N 2.568 123.764 121.223 -0.045 0.000 2.042 238 L HA -0.236 4.108 4.340 0.006 0.000 0.210 238 L C 2.178 179.041 176.870 -0.012 0.000 1.076 238 L CA 1.900 56.696 54.840 -0.074 0.000 0.749 238 L CB -0.879 41.036 42.059 -0.238 0.000 0.893 238 L HN 0.754 nan 8.230 nan 0.000 0.432 239 Y N 1.211 121.447 120.300 -0.107 0.000 2.128 239 Y HA -0.277 4.277 4.550 0.006 0.000 0.284 239 Y C 2.337 178.201 175.900 -0.059 0.000 1.154 239 Y CA 2.006 60.042 58.100 -0.106 0.000 1.149 239 Y CB -0.133 38.277 38.460 -0.083 0.000 0.976 239 Y HN 0.273 nan 8.280 nan 0.000 0.505 240 D N -1.113 119.397 120.400 0.182 0.000 2.183 240 D HA -0.188 4.456 4.640 0.006 0.000 0.203 240 D C 1.819 178.161 176.300 0.070 0.000 0.969 240 D CA 1.284 55.352 54.000 0.113 0.000 0.842 240 D CB -0.622 40.278 40.800 0.165 0.000 0.957 240 D HN 0.485 nan 8.370 nan 0.000 0.484 241 Y N 1.782 122.055 120.300 -0.044 0.000 2.133 241 Y HA -0.067 4.486 4.550 0.005 0.000 0.287 241 Y C 2.282 178.177 175.900 -0.008 0.000 1.134 241 Y CA 1.585 59.684 58.100 -0.001 0.000 1.133 241 Y CB -0.460 38.006 38.460 0.010 0.000 0.987 241 Y HN -0.068 nan 8.280 nan 0.000 0.502 242 A N 0.068 122.766 122.820 -0.203 0.000 1.930 242 A HA -0.215 4.109 4.320 0.006 0.000 0.217 242 A C 2.264 179.701 177.584 -0.246 0.000 1.175 242 A CA 1.722 53.492 52.037 -0.445 0.000 0.627 242 A CB -0.877 17.494 19.000 -1.048 0.000 0.815 242 A HN 0.661 nan 8.150 nan 0.000 0.443 243 Q N -0.714 118.896 119.800 -0.317 0.000 2.050 243 Q HA -0.117 4.227 4.340 0.006 0.000 0.202 243 Q C 2.099 178.020 176.000 -0.131 0.000 0.980 243 Q CA 1.521 57.156 55.803 -0.280 0.000 0.840 243 Q CB -0.489 27.995 28.738 -0.423 0.000 0.898 243 Q HN 0.602 nan 8.270 nan 0.000 0.424 244 G N 0.745 109.491 108.800 -0.089 0.000 2.422 244 G HA2 -0.231 3.732 3.960 0.006 0.000 0.218 244 G HA3 -0.231 3.732 3.960 0.006 0.000 0.218 244 G C 1.354 176.239 174.900 -0.025 0.000 1.146 244 G CA 0.843 45.923 45.100 -0.034 0.000 0.769 244 G HN 0.350 nan 8.290 nan 0.000 0.547 245 I N 0.199 120.746 120.570 -0.038 0.000 2.286 245 I HA -0.047 4.127 4.170 0.006 0.000 0.245 245 I C 2.640 178.763 176.117 0.010 0.000 1.104 245 I CA 0.458 61.764 61.300 0.010 0.000 1.397 245 I CB -0.157 37.852 38.000 0.015 0.000 1.072 245 I HN 0.112 nan 8.210 nan 0.000 0.417 246 L N 0.594 121.833 121.223 0.026 0.000 2.083 246 L HA -0.216 4.128 4.340 0.006 0.000 0.209 246 L C 2.236 179.080 176.870 -0.044 0.000 1.083 246 L CA 1.241 56.081 54.840 0.001 0.000 0.752 246 L CB -0.768 41.297 42.059 0.010 0.000 0.899 246 L HN 0.367 nan 8.230 nan 0.000 0.433 247 N N 0.357 119.030 118.700 -0.044 0.000 2.244 247 N HA -0.111 4.632 4.740 0.006 0.000 0.183 247 N C 1.873 177.351 175.510 -0.054 0.000 1.016 247 N CA 1.414 54.436 53.050 -0.046 0.000 0.866 247 N CB -0.140 38.324 38.487 -0.037 0.000 0.980 247 N HN 0.291 nan 8.380 nan 0.000 0.430 248 A N 0.880 123.670 122.820 -0.050 0.000 2.015 248 A HA 0.028 4.352 4.320 0.006 0.000 0.219 248 A C 1.921 179.427 177.584 -0.130 0.000 1.163 248 A CA 0.663 52.665 52.037 -0.058 0.000 0.646 248 A CB -0.404 18.590 19.000 -0.010 0.000 0.806 248 A HN 0.207 nan 8.150 nan 0.000 0.448 249 L N 0.089 121.208 121.223 -0.173 0.000 2.653 249 L HA 0.084 4.427 4.340 0.006 0.000 0.232 249 L C 0.952 177.714 176.870 -0.180 0.000 1.169 249 L CA -0.309 54.368 54.840 -0.272 0.000 0.951 249 L CB -0.389 41.477 42.059 -0.322 0.000 1.181 249 L HN 0.526 nan 8.230 nan 0.000 0.460 250 Q N 0.696 120.423 119.800 -0.122 0.000 2.269 250 Q HA 0.097 4.441 4.340 0.006 0.000 0.300 250 Q C 1.280 177.224 176.000 -0.094 0.000 1.070 250 Q CA 1.136 56.885 55.803 -0.090 0.000 0.957 250 Q CB 0.421 29.120 28.738 -0.066 0.000 1.131 250 Q HN 0.436 nan 8.270 nan 0.000 0.377 251 G N 3.366 112.117 108.800 -0.082 0.000 2.199 251 G HA2 -0.259 3.705 3.960 0.006 0.000 0.254 251 G HA3 -0.259 3.705 3.960 0.006 0.000 0.254 251 G C -0.108 174.739 174.900 -0.089 0.000 0.982 251 G CA 0.174 45.229 45.100 -0.075 0.000 0.632 251 G HN 0.554 nan 8.290 nan 0.000 0.529 252 L N 1.563 122.714 121.223 -0.121 0.000 2.277 252 L HA 0.402 4.745 4.340 0.006 0.000 0.284 252 L C -0.443 176.355 176.870 -0.120 0.000 1.028 252 L CA -0.815 53.944 54.840 -0.135 0.000 0.835 252 L CB 1.517 43.447 42.059 -0.214 0.000 1.215 252 L HN 0.080 nan 8.230 nan 0.000 0.425 253 D N 5.729 126.077 120.400 -0.087 0.000 2.483 253 D HA 0.395 5.038 4.640 0.006 0.000 0.220 253 D C -0.761 175.494 176.300 -0.074 0.000 1.173 253 D CA 0.207 54.163 54.000 -0.073 0.000 0.964 253 D CB 0.124 40.888 40.800 -0.060 0.000 1.046 253 D HN 0.291 nan 8.370 nan 0.000 0.517 254 L N 1.494 122.674 121.223 -0.071 0.000 2.393 254 L HA 0.382 4.726 4.340 0.006 0.000 0.260 254 L C 0.371 177.235 176.870 -0.010 0.000 1.002 254 L CA -1.008 53.806 54.840 -0.043 0.000 0.818 254 L CB 2.381 44.448 42.059 0.013 0.000 1.369 254 L HN -0.042 nan 8.230 nan 0.000 0.412 255 T N 3.477 118.033 114.554 0.004 0.000 2.779 255 T HA 0.248 4.602 4.350 0.006 0.000 0.296 255 T C -0.000 174.808 174.700 0.180 0.000 0.938 255 T CA -0.035 62.115 62.100 0.085 0.000 1.119 255 T CB 0.614 69.565 68.868 0.138 0.000 0.891 255 T HN 0.256 nan 8.240 nan 0.000 0.526 256 I N 5.173 125.774 120.570 0.052 0.000 2.428 256 I HA 0.439 4.613 4.170 0.006 0.000 0.289 256 I C -0.671 175.436 176.117 -0.016 0.000 1.019 256 I CA -0.634 60.662 61.300 -0.008 0.000 1.351 256 I CB 0.327 38.144 38.000 -0.304 0.000 1.412 256 I HN 0.613 nan 8.210 nan 0.000 0.513 257 I N 7.117 127.702 120.570 0.027 0.000 2.474 257 I HA 0.352 4.526 4.170 0.006 0.000 0.294 257 I C -0.647 175.454 176.117 -0.027 0.000 1.005 257 I CA -0.519 60.792 61.300 0.020 0.000 1.113 257 I CB 1.888 39.929 38.000 0.068 0.000 1.289 257 I HN 0.504 nan 8.210 nan 0.000 0.436 258 C N 3.780 123.087 119.300 0.012 0.000 2.507 258 C HA 0.369 4.832 4.460 0.006 0.000 0.319 258 C C 0.260 175.258 174.990 0.014 0.000 1.208 258 C CA -0.603 58.451 59.018 0.060 0.000 1.619 258 C CB 1.390 29.258 27.740 0.213 0.000 2.230 258 C HN 0.732 nan 8.230 nan 0.000 0.492 259 E N 2.228 122.431 120.200 0.005 0.000 3.659 259 E HA 0.163 4.517 4.350 0.006 0.000 0.217 259 E C -2.492 174.077 176.600 -0.052 0.000 1.141 259 E CA -1.152 55.227 56.400 -0.034 0.000 1.340 259 E CB 0.479 30.162 29.700 -0.029 0.000 1.295 259 E HN 0.540 nan 8.360 nan 0.000 0.434 260 P HA 0.071 nan 4.420 nan 0.000 0.275 260 P C 0.161 177.436 177.300 -0.041 0.000 1.227 260 P CA 0.233 63.257 63.100 -0.126 0.000 0.781 260 P CB 2.183 33.571 31.700 -0.520 0.000 0.906 261 G N 2.613 111.427 108.800 0.023 0.000 2.482 261 G HA2 -0.011 3.953 3.960 0.006 0.000 0.184 261 G HA3 -0.011 3.953 3.960 0.006 0.000 0.184 261 G C 1.454 176.429 174.900 0.125 0.000 1.331 261 G CA -0.018 45.093 45.100 0.018 0.000 0.668 261 G HN 0.442 nan 8.290 nan 0.000 0.631 262 R N 1.106 121.692 120.500 0.144 0.000 2.094 262 R HA -0.143 4.201 4.340 0.006 0.000 0.239 262 R C 2.651 179.037 176.300 0.143 0.000 1.137 262 R CA 2.380 58.589 56.100 0.182 0.000 0.943 262 R CB -0.449 30.036 30.300 0.307 0.000 0.850 262 R HN 0.434 nan 8.270 nan 0.000 0.433 263 S N -0.153 115.629 115.700 0.137 0.000 2.584 263 S HA -0.047 4.427 4.470 0.006 0.000 0.240 263 S C 1.760 176.466 174.600 0.177 0.000 0.975 263 S CA 0.574 58.861 58.200 0.144 0.000 0.949 263 S CB -0.084 63.237 63.200 0.201 0.000 0.761 263 S HN 0.271 nan 8.310 nan 0.000 0.536 264 I N 1.195 121.858 120.570 0.155 0.000 2.927 264 I HA 0.092 4.265 4.170 0.006 0.000 0.268 264 I C 2.077 178.227 176.117 0.055 0.000 1.153 264 I CA 0.832 62.204 61.300 0.120 0.000 1.459 264 I CB -0.231 37.827 38.000 0.096 0.000 1.149 264 I HN 0.430 nan 8.210 nan 0.000 0.443 265 V N -2.638 117.325 119.914 0.082 0.000 3.548 265 V HA 0.468 4.591 4.120 0.006 0.000 0.279 265 V C 2.309 178.486 176.094 0.139 0.000 1.446 265 V CA 0.493 62.838 62.300 0.075 0.000 1.023 265 V CB -0.223 31.628 31.823 0.046 0.000 0.820 265 V HN 0.085 nan 8.190 nan 0.000 0.438 266 A N 1.681 124.587 122.820 0.144 0.000 1.859 266 A HA -0.334 3.990 4.320 0.006 0.000 0.218 266 A C 2.202 179.889 177.584 0.171 0.000 1.209 266 A CA 2.732 54.885 52.037 0.192 0.000 0.639 266 A CB -0.862 18.237 19.000 0.165 0.000 0.835 266 A HN 0.727 nan 8.150 nan 0.000 0.450 267 E N 0.103 120.368 120.200 0.109 0.000 2.153 267 E HA -0.180 4.174 4.350 0.006 0.000 0.194 267 E C 1.973 178.636 176.600 0.106 0.000 0.988 267 E CA 1.542 57.997 56.400 0.092 0.000 0.811 267 E CB -0.181 29.552 29.700 0.054 0.000 0.746 267 E HN 0.723 nan 8.360 nan 0.000 0.466 268 S N -0.643 115.134 115.700 0.130 0.000 2.515 268 S HA 0.045 4.519 4.470 0.006 0.000 0.231 268 S C 0.805 175.509 174.600 0.173 0.000 0.987 268 S CA 0.336 58.634 58.200 0.164 0.000 0.936 268 S CB 0.228 63.545 63.200 0.195 0.000 0.766 268 S HN 0.268 nan 8.310 nan 0.000 0.528 269 G N 0.205 109.074 108.800 0.116 0.000 2.416 269 G HA2 0.611 4.575 3.960 0.006 0.000 0.324 269 G HA3 0.611 4.575 3.960 0.006 0.000 0.324 269 G C -1.167 173.682 174.900 -0.084 0.000 1.194 269 G CA -0.666 44.362 45.100 -0.120 0.000 0.922 269 G HN 0.374 nan 8.290 nan 0.000 0.467 270 E N 0.554 120.666 120.200 -0.147 0.000 2.288 270 E HA 0.305 4.659 4.350 0.006 0.000 0.268 270 E C -1.351 175.143 176.600 -0.177 0.000 0.885 270 E CA -0.993 55.342 56.400 -0.109 0.000 0.767 270 E CB 2.924 32.589 29.700 -0.058 0.000 1.220 270 E HN 0.303 nan 8.360 nan 0.000 0.427 271 L N 4.314 125.362 121.223 -0.291 0.000 2.259 271 L HA 0.301 4.644 4.340 0.006 0.000 0.288 271 L C -1.165 175.417 176.870 -0.480 0.000 1.051 271 L CA -0.427 54.116 54.840 -0.494 0.000 0.824 271 L CB 0.335 42.014 42.059 -0.633 0.000 1.206 271 L HN 0.430 nan 8.230 nan 0.000 0.429 272 I N 4.402 124.633 120.570 -0.566 0.000 2.312 272 I HA 0.309 4.483 4.170 0.006 0.000 0.291 272 I C 0.521 176.253 176.117 -0.641 0.000 1.031 272 I CA -0.016 60.917 61.300 -0.613 0.000 1.293 272 I CB 0.584 38.057 38.000 -0.878 0.000 1.403 272 I HN 0.574 nan 8.210 nan 0.000 0.484 273 T N 6.126 120.408 114.554 -0.452 0.000 2.900 273 T HA 0.354 4.708 4.350 0.006 0.000 0.295 273 T C -0.614 173.906 174.700 -0.301 0.000 1.044 273 T CA -0.517 61.367 62.100 -0.360 0.000 0.995 273 T CB 1.978 70.646 68.868 -0.332 0.000 1.072 273 T HN 0.693 nan 8.240 nan 0.000 0.473 274 Q N 3.065 122.712 119.800 -0.255 0.000 2.227 274 Q HA 0.622 4.966 4.340 0.006 0.000 0.245 274 Q C -0.960 174.927 176.000 -0.190 0.000 0.926 274 Q CA -0.754 54.900 55.803 -0.249 0.000 0.895 274 Q CB 1.282 29.875 28.738 -0.241 0.000 1.230 274 Q HN 0.557 nan 8.270 nan 0.000 0.450 275 V N 5.433 125.236 119.914 -0.185 0.000 2.583 275 V HA 0.061 4.185 4.120 0.006 0.000 0.287 275 V C 0.878 176.850 176.094 -0.205 0.000 1.051 275 V CA 0.102 62.313 62.300 -0.149 0.000 1.010 275 V CB 1.020 32.772 31.823 -0.119 0.000 0.988 275 V HN 0.878 nan 8.190 nan 0.000 0.478 276 L N 3.564 124.638 121.223 -0.248 0.000 2.433 276 L HA 0.343 4.687 4.340 0.006 0.000 0.200 276 L C -0.195 176.197 176.870 -0.797 0.000 1.059 276 L CA 0.545 55.049 54.840 -0.559 0.000 0.835 276 L CB 0.206 41.914 42.059 -0.586 0.000 1.076 276 L HN 0.551 nan 8.230 nan 0.000 0.481 277 Y N -1.582 118.718 120.300 -0.000 0.000 2.644 277 Y HA 0.477 5.030 4.550 0.006 0.000 0.338 277 Y C -0.511 175.403 175.900 0.024 0.000 1.119 277 Y CA -1.124 56.980 58.100 0.007 0.000 1.060 277 Y CB 1.471 39.935 38.460 0.006 0.000 1.294 277 Y HN -0.220 nan 8.280 nan 0.000 0.472 278 E N 1.699 122.026 120.200 0.210 0.000 2.234 278 E HA 0.367 4.720 4.350 0.006 0.000 0.266 278 E C -1.500 175.188 176.600 0.148 0.000 0.877 278 E CA -0.877 55.610 56.400 0.145 0.000 0.758 278 E CB 2.890 32.645 29.700 0.093 0.000 1.170 278 E HN 0.506 nan 8.360 nan 0.000 0.415 279 K N 2.648 123.151 120.400 0.173 0.000 2.464 279 K HA 0.482 4.806 4.320 0.006 0.000 0.253 279 K C -1.213 175.528 176.600 0.235 0.000 0.933 279 K CA -0.598 55.790 56.287 0.167 0.000 0.801 279 K CB 1.335 33.912 32.500 0.128 0.000 1.271 279 K HN 0.184 nan 8.250 nan 0.000 0.430 284 K N 1.750 122.144 120.400 -0.011 0.000 2.095 284 K HA 0.374 4.698 4.320 0.006 0.000 0.252 284 K C 0.129 176.603 176.600 -0.211 0.000 0.977 284 K CA -0.367 55.815 56.287 -0.175 0.000 0.900 284 K CB 1.915 34.210 32.500 -0.343 0.000 1.060 284 K HN 0.068 nan 8.250 nan 0.000 0.449 285 R N 1.580 121.895 120.500 -0.309 0.000 2.338 285 R HA 0.367 4.711 4.340 0.006 0.000 0.317 285 R C -1.143 174.963 176.300 -0.322 0.000 0.968 285 R CA -0.385 55.611 56.100 -0.173 0.000 0.849 285 R CB 0.432 30.687 30.300 -0.076 0.000 1.128 285 R HN 0.338 nan 8.270 nan 0.000 0.448 286 F N 3.618 123.580 119.950 0.019 0.000 2.444 286 F HA 0.357 4.888 4.527 0.006 0.000 0.342 286 F C -0.199 175.624 175.800 0.039 0.000 1.121 286 F CA -0.923 57.093 58.000 0.026 0.000 0.997 286 F CB 2.111 41.126 39.000 0.025 0.000 1.130 286 F HN 0.080 nan 8.300 nan 0.000 0.454 287 V N 5.401 125.432 119.914 0.195 0.000 2.311 287 V HA 0.326 4.450 4.120 0.006 0.000 0.275 287 V C 0.127 176.315 176.094 0.158 0.000 1.022 287 V CA -0.600 61.782 62.300 0.137 0.000 0.830 287 V CB 0.726 32.592 31.823 0.072 0.000 1.012 287 V HN 0.542 nan 8.190 nan 0.000 0.452 288 I N 5.553 126.218 120.570 0.159 0.000 2.325 288 I HA 0.375 4.549 4.170 0.006 0.000 0.291 288 I C 0.049 176.218 176.117 0.086 0.000 1.019 288 I CA -0.062 61.330 61.300 0.153 0.000 1.302 288 I CB 1.417 39.541 38.000 0.205 0.000 1.401 288 I HN 0.324 nan 8.210 nan 0.000 0.485 289 V N 5.599 125.573 119.914 0.100 0.000 3.096 289 V HA 0.243 4.367 4.120 0.006 0.000 0.319 289 V C 0.277 176.400 176.094 0.048 0.000 1.103 289 V CA -0.407 61.915 62.300 0.036 0.000 1.016 289 V CB 2.225 34.064 31.823 0.028 0.000 1.090 289 V HN 0.916 nan 8.190 nan 0.000 0.449 290 D N 1.613 122.005 120.400 -0.013 0.000 2.340 290 D HA 0.246 4.889 4.640 0.006 0.000 0.220 290 D C 0.292 176.616 176.300 0.039 0.000 1.039 290 D CA 0.450 54.452 54.000 0.003 0.000 0.866 290 D CB 0.145 40.922 40.800 -0.038 0.000 0.913 290 D HN 0.551 nan 8.370 nan 0.000 0.523 291 A N -0.384 122.486 122.820 0.082 0.000 2.306 291 A HA 0.786 5.110 4.320 0.006 0.000 0.330 291 A C 0.423 178.233 177.584 0.375 0.000 1.146 291 A CA -0.177 51.949 52.037 0.148 0.000 0.827 291 A CB 1.413 20.415 19.000 0.003 0.000 1.178 291 A HN 0.281 nan 8.150 nan 0.000 0.490 292 G N -0.660 108.333 108.800 0.322 0.000 2.766 292 G HA2 0.463 4.427 3.960 0.006 0.000 0.288 292 G HA3 0.463 4.427 3.960 0.006 0.000 0.288 292 G C 0.691 175.674 174.900 0.139 0.000 1.408 292 G CA -0.078 45.124 45.100 0.171 0.000 0.852 292 G HN 1.111 nan 8.290 nan 0.000 0.487 293 M N 0.555 120.134 119.600 -0.036 0.000 2.195 293 M HA -0.119 4.365 4.480 0.006 0.000 0.260 293 M C 1.897 178.260 176.300 0.105 0.000 1.066 293 M CA 2.286 57.578 55.300 -0.012 0.000 1.089 293 M CB -0.654 31.904 32.600 -0.070 0.000 1.377 293 M HN 0.554 nan 8.290 nan 0.000 0.411 294 N N 0.678 119.473 118.700 0.158 0.000 2.289 294 N HA -0.208 4.536 4.740 0.006 0.000 0.184 294 N C 0.719 176.353 175.510 0.206 0.000 1.016 294 N CA 1.827 54.989 53.050 0.186 0.000 0.872 294 N CB -0.639 37.977 38.487 0.215 0.000 0.973 294 N HN 0.541 nan 8.380 nan 0.000 0.433 295 D N -0.827 119.721 120.400 0.247 0.000 2.240 295 D HA 0.019 4.662 4.640 0.006 0.000 0.206 295 D C -0.498 176.091 176.300 0.482 0.000 0.963 295 D CA 0.500 54.691 54.000 0.317 0.000 0.863 295 D CB 0.129 41.066 40.800 0.229 0.000 0.973 295 D HN 0.232 nan 8.370 nan 0.000 0.501 296 F N 1.366 121.460 119.950 0.240 0.000 2.828 296 F HA 0.225 4.756 4.527 0.007 0.000 0.355 296 F C -0.076 175.815 175.800 0.152 0.000 1.200 296 F CA -0.890 57.253 58.000 0.240 0.000 1.062 296 F CB 1.068 40.241 39.000 0.289 0.000 1.351 296 F HN -0.331 nan 8.300 nan 0.000 0.504 297 L N 5.894 127.014 121.223 -0.172 0.000 2.529 297 L HA 0.286 4.630 4.340 0.006 0.000 0.223 297 L C 2.117 178.752 176.870 -0.392 0.000 1.113 297 L CA 1.070 55.766 54.840 -0.241 0.000 0.861 297 L CB -0.573 41.426 42.059 -0.099 0.000 1.012 297 L HN 0.579 nan 8.230 nan 0.000 0.461 298 R N 0.433 120.554 120.500 -0.632 0.000 2.094 298 R HA -0.173 4.171 4.340 0.006 0.000 0.239 298 R C -0.307 175.861 176.300 -0.220 0.000 1.137 298 R CA 2.061 57.986 56.100 -0.292 0.000 0.943 298 R CB -2.123 27.962 30.300 -0.359 0.000 0.850 298 R HN 0.364 nan 8.270 nan 0.000 0.433 299 P HA -0.202 nan 4.420 nan 0.000 0.215 299 P C 1.546 178.721 177.300 -0.207 0.000 1.163 299 P CA 2.223 65.237 63.100 -0.144 0.000 0.894 299 P CB -0.107 31.549 31.700 -0.073 0.000 0.791 300 S N -0.901 114.639 115.700 -0.268 0.000 2.355 300 S HA -0.097 4.376 4.470 0.006 0.000 0.222 300 S C 2.055 176.476 174.600 -0.299 0.000 1.031 300 S CA 0.888 58.914 58.200 -0.290 0.000 0.993 300 S CB -1.629 61.430 63.200 -0.234 0.000 0.859 300 S HN 0.031 nan 8.310 nan 0.000 0.453 301 L N -0.634 120.373 121.223 -0.360 0.000 2.141 301 L HA 0.003 4.347 4.340 0.006 0.000 0.209 301 L C 1.191 177.710 176.870 -0.584 0.000 1.094 301 L CA 1.461 55.973 54.840 -0.546 0.000 0.763 301 L CB -0.121 41.362 42.059 -0.960 0.000 0.908 301 L HN 0.428 nan 8.230 nan 0.000 0.437 302 Y N -3.408 116.885 120.300 -0.012 0.000 2.626 302 Y HA 0.204 4.756 4.550 0.005 0.000 0.248 302 Y C 0.313 176.358 175.900 0.241 0.000 1.147 302 Y CA -0.824 57.273 58.100 -0.005 0.000 1.219 302 Y CB -0.095 38.244 38.460 -0.202 0.000 1.279 302 Y HN 0.140 nan 8.280 nan 0.000 0.541 303 H N -0.562 118.569 119.070 0.102 0.000 2.862 303 H HA -0.112 4.448 4.556 0.007 0.000 0.290 303 H C 0.635 176.031 175.328 0.114 0.000 1.211 303 H CA -0.173 55.930 56.048 0.091 0.000 1.140 303 H CB -1.350 28.468 29.762 0.093 0.000 1.341 303 H HN 0.458 nan 8.280 nan 0.000 0.392 304 A N 0.743 123.680 122.820 0.195 0.000 2.386 304 A HA 0.507 4.831 4.320 0.006 0.000 0.248 304 A C 0.391 178.089 177.584 0.190 0.000 1.082 304 A CA -0.195 51.934 52.037 0.153 0.000 0.789 304 A CB 0.591 19.662 19.000 0.118 0.000 1.025 304 A HN 0.363 nan 8.150 nan 0.000 0.490 305 K N 1.949 122.443 120.400 0.156 0.000 2.450 305 K HA 0.393 4.717 4.320 0.006 0.000 0.257 305 K C -1.195 175.518 176.600 0.188 0.000 0.953 305 K CA -0.336 56.075 56.287 0.206 0.000 0.844 305 K CB 1.491 34.079 32.500 0.148 0.000 1.103 305 K HN 0.821 nan 8.250 nan 0.000 0.429 306 H N 0.662 119.831 119.070 0.165 0.000 2.499 306 H HA 0.349 4.908 4.556 0.006 0.000 0.340 306 H C -0.168 175.239 175.328 0.132 0.000 1.148 306 H CA -0.938 55.214 56.048 0.174 0.000 1.215 306 H CB 2.006 31.881 29.762 0.188 0.000 1.529 306 H HN 0.698 nan 8.280 nan 0.000 0.510 307 A N 3.335 126.278 122.820 0.205 0.000 2.462 307 A HA 0.299 4.623 4.320 0.006 0.000 0.243 307 A C 0.120 177.752 177.584 0.079 0.000 1.076 307 A CA -0.066 52.046 52.037 0.125 0.000 0.773 307 A CB -0.106 18.953 19.000 0.100 0.000 1.010 307 A HN 0.598 nan 8.150 nan 0.000 0.493 308 I N 1.879 122.476 120.570 0.044 0.000 2.406 308 I HA 0.423 4.597 4.170 0.006 0.000 0.290 308 I C 0.315 176.423 176.117 -0.015 0.000 0.999 308 I CA -0.315 60.977 61.300 -0.013 0.000 1.124 308 I CB 1.610 39.597 38.000 -0.022 0.000 1.289 308 I HN 0.795 nan 8.210 nan 0.000 0.441 309 R N 5.869 126.344 120.500 -0.042 0.000 2.534 309 R HA 0.621 4.965 4.340 0.006 0.000 0.301 309 R C -1.470 174.788 176.300 -0.071 0.000 0.961 309 R CA -0.561 55.517 56.100 -0.037 0.000 0.871 309 R CB 1.897 32.184 30.300 -0.022 0.000 1.170 309 R HN 0.419 nan 8.270 nan 0.000 0.446 310 V N 6.620 126.499 119.914 -0.060 0.000 2.555 310 V HA 0.118 4.242 4.120 0.006 0.000 0.286 310 V C 1.287 177.322 176.094 -0.099 0.000 1.044 310 V CA 0.100 62.351 62.300 -0.081 0.000 1.026 310 V CB 1.353 33.142 31.823 -0.055 0.000 0.981 310 V HN 0.840 nan 8.190 nan 0.000 0.480 311 I N 1.916 122.397 120.570 -0.149 0.000 3.708 311 I HA 0.043 4.217 4.170 0.006 0.000 0.302 311 I C 0.889 176.933 176.117 -0.120 0.000 1.255 311 I CA 0.528 61.697 61.300 -0.218 0.000 1.362 311 I CB 0.314 38.052 38.000 -0.437 0.000 1.100 311 I HN 0.586 nan 8.210 nan 0.000 0.434 312 T N 4.954 119.457 114.554 -0.085 0.000 2.729 312 T HA 0.203 4.557 4.350 0.006 0.000 0.296 312 T C -2.207 172.477 174.700 -0.026 0.000 0.928 312 T CA -1.056 61.020 62.100 -0.041 0.000 1.045 312 T CB 0.708 69.535 68.868 -0.069 0.000 0.902 312 T HN 0.054 nan 8.240 nan 0.000 0.500 313 P HA 0.196 nan 4.420 nan 0.000 0.262 313 P C -0.413 176.885 177.300 -0.004 0.000 1.199 313 P CA 0.234 63.335 63.100 0.002 0.000 0.763 313 P CB 0.663 32.372 31.700 0.016 0.000 0.790 319 I N 3.385 123.969 120.570 0.022 0.000 2.396 319 I HA 0.385 4.559 4.170 0.006 0.000 0.292 319 I C 0.096 176.246 176.117 0.056 0.000 0.999 319 I CA -0.089 61.234 61.300 0.039 0.000 1.310 319 I CB 1.476 39.499 38.000 0.039 0.000 1.404 319 I HN 0.563 nan 8.210 nan 0.000 0.496 320 S N 6.676 122.423 115.700 0.079 0.000 2.596 320 S HA 0.602 5.076 4.470 0.006 0.000 0.270 320 S C -2.986 171.682 174.600 0.113 0.000 1.155 320 S CA -1.427 56.831 58.200 0.097 0.000 0.827 320 S CB 2.011 65.237 63.200 0.043 0.000 1.130 320 S HN 0.312 nan 8.310 nan 0.000 0.467 321 P HA 0.448 nan 4.420 nan 0.000 0.272 321 P C -0.311 176.908 177.300 -0.134 0.000 1.223 321 P CA -0.129 62.917 63.100 -0.090 0.000 0.784 321 P CB 0.111 31.795 31.700 -0.026 0.000 0.923 322 C N -0.399 118.779 119.300 -0.203 0.000 3.279 322 C HA 0.402 4.866 4.460 0.006 0.000 0.386 322 C C -1.330 173.560 174.990 -0.166 0.000 1.081 322 C CA -0.970 57.938 59.018 -0.184 0.000 1.192 322 C CB 0.738 28.418 27.740 -0.101 0.000 1.552 322 C HN 0.378 nan 8.230 nan 0.000 0.559 323 D N 2.015 122.296 120.400 -0.197 0.000 2.280 323 D HA 0.479 5.123 4.640 0.006 0.000 0.243 323 D C -0.015 176.320 176.300 0.058 0.000 1.129 323 D CA -0.021 53.935 54.000 -0.072 0.000 0.848 323 D CB 1.914 42.669 40.800 -0.075 0.000 1.107 323 D HN 0.582 nan 8.370 nan 0.000 0.471 324 V N 3.588 123.567 119.914 0.108 0.000 2.353 324 V HA 0.240 4.364 4.120 0.006 0.000 0.264 324 V C 0.531 176.791 176.094 0.277 0.000 1.049 324 V CA -0.581 61.831 62.300 0.186 0.000 0.896 324 V CB 0.801 32.732 31.823 0.180 0.000 1.025 324 V HN 0.374 nan 8.190 nan 0.000 0.475 325 V N 2.988 123.049 119.914 0.245 0.000 2.881 325 V HA 1.051 5.175 4.120 0.006 0.000 0.316 325 V C 0.477 176.676 176.094 0.175 0.000 1.070 325 V CA -0.106 62.288 62.300 0.157 0.000 0.976 325 V CB 1.689 33.594 31.823 0.137 0.000 1.038 325 V HN 0.735 nan 8.190 nan 0.000 0.446 326 G N 1.608 110.419 108.800 0.018 0.000 2.583 326 G HA2 0.645 4.608 3.960 0.006 0.000 0.280 326 G HA3 0.645 4.608 3.960 0.006 0.000 0.280 326 G C -2.286 172.641 174.900 0.046 0.000 1.376 326 G CA -1.118 44.036 45.100 0.091 0.000 1.043 326 G HN 0.633 nan 8.290 nan 0.000 0.538 327 P HA 0.116 nan 4.420 nan 0.000 0.252 327 P C 0.774 178.063 177.300 -0.018 0.000 1.218 327 P CA -0.150 62.964 63.100 0.024 0.000 0.807 327 P CB 0.291 32.014 31.700 0.038 0.000 1.072 328 V N 0.216 120.111 119.914 -0.033 0.000 2.740 328 V HA -0.021 4.103 4.120 0.006 0.000 0.303 328 V C 1.558 177.616 176.094 -0.059 0.000 1.054 328 V CA -0.246 62.013 62.300 -0.068 0.000 1.106 328 V CB 0.269 32.068 31.823 -0.040 0.000 0.957 328 V HN 0.354 nan 8.190 nan 0.000 0.486 329 C N 1.931 121.179 119.300 -0.085 0.000 2.402 329 C HA 0.120 4.584 4.460 0.006 0.000 0.301 329 C C 0.837 175.817 174.990 -0.017 0.000 1.455 329 C CA 0.100 59.084 59.018 -0.057 0.000 1.787 329 C CB -2.376 25.320 27.740 -0.073 0.000 1.726 329 C HN 0.951 nan 8.230 nan 0.000 0.565 330 E N 0.574 120.782 120.200 0.014 0.000 2.222 330 E HA 0.301 4.654 4.350 0.006 0.000 0.272 330 E C 0.672 177.264 176.600 -0.013 0.000 0.982 330 E CA -0.333 56.080 56.400 0.022 0.000 0.842 330 E CB 1.401 31.141 29.700 0.067 0.000 1.144 330 E HN 0.180 nan 8.360 nan 0.000 0.397 331 S N 0.275 115.967 115.700 -0.013 0.000 2.481 331 S HA -0.118 4.356 4.470 0.006 0.000 0.231 331 S C 1.697 176.275 174.600 -0.036 0.000 0.996 331 S CA 0.880 59.070 58.200 -0.017 0.000 0.942 331 S CB -0.036 63.163 63.200 -0.003 0.000 0.768 331 S HN 0.576 nan 8.310 nan 0.000 0.520 332 S N 0.971 116.640 115.700 -0.052 0.000 2.527 332 S HA -0.010 4.464 4.470 0.006 0.000 0.222 332 S C 0.587 175.106 174.600 -0.135 0.000 0.985 332 S CA 0.267 58.409 58.200 -0.097 0.000 0.921 332 S CB -0.287 62.854 63.200 -0.099 0.000 0.772 332 S HN 0.378 nan 8.310 nan 0.000 0.529 333 D N 2.075 122.404 120.400 -0.118 0.000 2.713 333 D HA 0.247 4.891 4.640 0.006 0.000 0.229 333 D C -0.523 175.622 176.300 -0.257 0.000 1.136 333 D CA 0.065 53.946 54.000 -0.199 0.000 1.010 333 D CB -0.204 40.520 40.800 -0.126 0.000 1.084 333 D HN 0.253 nan 8.370 nan 0.000 0.495 334 T N 0.674 115.065 114.554 -0.272 0.000 2.937 334 T HA 0.243 4.597 4.350 0.006 0.000 0.297 334 T C 0.634 175.222 174.700 -0.187 0.000 0.991 334 T CA -0.682 61.306 62.100 -0.186 0.000 0.990 334 T CB 0.240 69.094 68.868 -0.024 0.000 0.991 334 T HN 0.008 nan 8.240 nan 0.000 0.440 335 F N 3.754 123.745 119.950 0.067 0.000 2.113 335 F HA 0.403 4.934 4.527 0.006 0.000 0.297 335 F C 1.108 176.959 175.800 0.084 0.000 1.103 335 F CA 0.604 58.661 58.000 0.095 0.000 1.248 335 F CB 0.208 39.270 39.000 0.103 0.000 0.999 335 F HN 0.314 nan 8.300 nan 0.000 0.475 336 L N 0.251 121.620 121.223 0.244 0.000 2.470 336 L HA 0.307 4.651 4.340 0.006 0.000 0.268 336 L C -0.626 176.283 176.870 0.064 0.000 0.964 336 L CA -0.745 54.179 54.840 0.141 0.000 0.839 336 L CB 2.066 44.201 42.059 0.126 0.000 1.276 336 L HN -0.157 nan 8.230 nan 0.000 0.403 337 K N 2.913 123.335 120.400 0.035 0.000 2.218 337 K HA 0.158 4.482 4.320 0.006 0.000 0.276 337 K C -0.449 176.115 176.600 -0.061 0.000 1.022 337 K CA -0.531 55.749 56.287 -0.010 0.000 0.946 337 K CB 0.644 33.147 32.500 0.005 0.000 1.000 337 K HN 0.541 nan 8.250 nan 0.000 0.468 338 D N 0.653 120.978 120.400 -0.126 0.000 2.704 338 D HA -0.206 4.438 4.640 0.006 0.000 0.232 338 D C -0.312 175.763 176.300 -0.375 0.000 1.183 338 D CA 0.897 54.761 54.000 -0.226 0.000 0.647 338 D CB -0.776 39.935 40.800 -0.148 0.000 1.013 338 D HN 0.639 nan 8.370 nan 0.000 0.415 339 A N 0.578 123.230 122.820 -0.280 0.000 2.296 339 A HA 0.389 4.713 4.320 0.006 0.000 0.264 339 A C 0.316 177.628 177.584 -0.453 0.000 1.097 339 A CA -0.083 51.806 52.037 -0.246 0.000 0.811 339 A CB 0.696 19.651 19.000 -0.074 0.000 1.072 339 A HN 0.361 nan 8.150 nan 0.000 0.495 340 H N 0.703 119.779 119.070 0.011 0.000 2.792 340 H HA 0.511 5.071 4.556 0.006 0.000 0.298 340 H C -1.079 174.251 175.328 0.002 0.000 1.042 340 H CA -0.040 56.010 56.048 0.003 0.000 1.300 340 H CB 0.582 30.347 29.762 0.005 0.000 1.431 340 H HN 0.445 nan 8.280 nan 0.000 0.496 341 L N 4.044 125.309 121.223 0.070 0.000 2.350 341 L HA 0.470 4.814 4.340 0.006 0.000 0.260 341 L C -2.209 174.681 176.870 0.034 0.000 1.015 341 L CA -2.134 52.730 54.840 0.041 0.000 0.821 341 L CB 2.984 45.049 42.059 0.011 0.000 1.370 341 L HN 0.314 nan 8.230 nan 0.000 0.416 342 P HA 0.017 nan 4.420 nan 0.000 0.274 342 P C -0.883 176.423 177.300 0.010 0.000 1.260 342 P CA -0.341 62.769 63.100 0.015 0.000 0.793 342 P CB 0.685 32.390 31.700 0.008 0.000 1.048 343 E N 0.071 120.277 120.200 0.009 0.000 2.344 343 E HA 0.222 4.576 4.350 0.006 0.000 0.270 343 E C -0.643 175.957 176.600 0.000 0.000 1.021 343 E CA -0.214 56.191 56.400 0.008 0.000 0.887 343 E CB 0.092 29.798 29.700 0.011 0.000 0.997 343 E HN 0.287 nan 8.360 nan 0.000 0.429 344 L N 3.291 124.513 121.223 -0.002 0.000 2.303 344 L HA 0.509 4.853 4.340 0.006 0.000 0.266 344 L C -0.119 176.743 176.870 -0.013 0.000 1.011 344 L CA -0.827 54.003 54.840 -0.016 0.000 0.818 344 L CB 1.768 43.811 42.059 -0.026 0.000 1.326 344 L HN 0.641 nan 8.230 nan 0.000 0.435 345 E N -0.085 120.097 120.200 -0.030 0.000 2.369 345 E HA 0.508 4.862 4.350 0.006 0.000 0.270 345 E C -2.805 173.757 176.600 -0.062 0.000 0.909 345 E CA -2.506 53.876 56.400 -0.029 0.000 0.775 345 E CB 1.655 31.342 29.700 -0.022 0.000 1.270 345 E HN 0.162 nan 8.360 nan 0.000 0.445 346 P HA -0.029 nan 4.420 nan 0.000 0.257 346 P C 0.577 177.801 177.300 -0.127 0.000 1.162 346 P CA 2.144 65.168 63.100 -0.127 0.000 0.762 346 P CB 0.320 31.948 31.700 -0.119 0.000 0.753 347 G N 2.387 111.090 108.800 -0.162 0.000 2.254 347 G HA2 -0.184 3.780 3.960 0.006 0.000 0.225 347 G HA3 -0.184 3.780 3.960 0.006 0.000 0.225 347 G C 0.110 174.886 174.900 -0.207 0.000 1.003 347 G CA -0.368 44.628 45.100 -0.173 0.000 0.622 347 G HN 0.484 nan 8.290 nan 0.000 0.507 348 D N 1.559 121.857 120.400 -0.169 0.000 2.419 348 D HA 0.420 5.064 4.640 0.006 0.000 0.236 348 D C 0.506 176.659 176.300 -0.247 0.000 1.165 348 D CA 0.554 54.449 54.000 -0.175 0.000 0.882 348 D CB 0.596 41.326 40.800 -0.117 0.000 1.201 348 D HN 0.181 nan 8.370 nan 0.000 0.443 349 K N 1.550 121.786 120.400 -0.274 0.000 2.270 349 K HA 0.542 4.866 4.320 0.006 0.000 0.255 349 K C 0.129 176.595 176.600 -0.223 0.000 0.936 349 K CA -0.678 55.412 56.287 -0.328 0.000 0.809 349 K CB 1.879 34.067 32.500 -0.520 0.000 1.131 349 K HN 0.502 nan 8.250 nan 0.000 0.427 350 I N -2.001 118.433 120.570 -0.227 0.000 2.892 350 I HA 0.836 5.009 4.170 0.006 0.000 0.306 350 I C -1.055 174.924 176.117 -0.231 0.000 1.078 350 I CA -1.141 60.040 61.300 -0.197 0.000 1.032 350 I CB 2.514 40.410 38.000 -0.173 0.000 1.229 350 I HN 0.493 nan 8.210 nan 0.000 0.435 351 A N 5.433 128.133 122.820 -0.201 0.000 2.356 351 A HA 0.753 5.077 4.320 0.006 0.000 0.310 351 A C -0.795 176.669 177.584 -0.199 0.000 1.075 351 A CA -0.624 51.287 52.037 -0.210 0.000 0.746 351 A CB 1.090 20.006 19.000 -0.140 0.000 1.221 351 A HN 0.702 nan 8.150 nan 0.000 0.443 352 I N 2.530 122.934 120.570 -0.277 0.000 2.325 352 I HA 0.176 4.350 4.170 0.006 0.000 0.291 352 I C 0.338 176.363 176.117 -0.154 0.000 1.019 352 I CA -0.094 61.048 61.300 -0.263 0.000 1.302 352 I CB 1.170 38.874 38.000 -0.494 0.000 1.401 352 I HN 0.721 nan 8.210 nan 0.000 0.485 353 E N 6.196 126.393 120.200 -0.006 0.000 2.349 353 E HA 0.200 4.554 4.350 0.006 0.000 0.262 353 E C -0.318 176.425 176.600 0.240 0.000 1.088 353 E CA -0.750 55.699 56.400 0.082 0.000 0.899 353 E CB 0.566 30.323 29.700 0.095 0.000 1.044 353 E HN 0.364 nan 8.360 nan 0.000 0.420 354 K N -0.162 120.367 120.400 0.215 0.000 3.278 354 K HA -0.174 4.150 4.320 0.006 0.000 0.270 354 K C 0.406 177.296 176.600 0.483 0.000 0.955 354 K CA 0.540 57.022 56.287 0.325 0.000 0.723 354 K CB -1.908 30.805 32.500 0.354 0.000 1.382 354 K HN 0.421 nan 8.250 nan 0.000 0.461 355 V N -3.487 116.559 119.914 0.220 0.000 3.271 355 V HA 0.229 4.353 4.120 0.006 0.000 0.327 355 V C 1.691 177.890 176.094 0.175 0.000 1.389 355 V CA 0.755 63.126 62.300 0.118 0.000 1.156 355 V CB 0.860 32.535 31.823 -0.245 0.000 1.103 355 V HN 0.358 nan 8.190 nan 0.000 0.453 356 G N 0.712 109.637 108.800 0.209 0.000 2.443 356 G HA2 0.289 4.253 3.960 0.006 0.000 0.219 356 G HA3 0.289 4.253 3.960 0.006 0.000 0.219 356 G C 0.663 175.680 174.900 0.195 0.000 1.131 356 G CA 0.675 45.924 45.100 0.248 0.000 0.775 356 G HN 1.009 nan 8.290 nan 0.000 0.547 357 A N -0.935 122.003 122.820 0.197 0.000 2.330 357 A HA 0.622 4.946 4.320 0.006 0.000 0.327 357 A C -0.144 177.514 177.584 0.124 0.000 1.155 357 A CA -0.814 51.224 52.037 0.002 0.000 0.803 357 A CB 0.460 19.478 19.000 0.031 0.000 1.208 357 A HN 0.671 nan 8.150 nan 0.000 0.477 358 Y N 0.327 120.744 120.300 0.194 0.000 3.491 358 Y HA -0.310 4.245 4.550 0.008 0.000 0.215 358 Y C 1.399 177.457 175.900 0.263 0.000 1.219 358 Y CA 0.989 59.202 58.100 0.189 0.000 1.485 358 Y CB -1.656 36.911 38.460 0.179 0.000 1.450 358 Y HN 0.934 nan 8.280 nan 0.000 0.603 359 G N -0.130 108.838 108.800 0.281 0.000 2.571 359 G HA2 0.073 4.037 3.960 0.006 0.000 0.225 359 G HA3 0.073 4.037 3.960 0.006 0.000 0.225 359 G C 1.453 176.477 174.900 0.206 0.000 1.731 359 G CA 0.366 45.675 45.100 0.349 0.000 0.858 359 G HN 0.542 nan 8.290 nan 0.000 0.611 360 S N 0.907 116.504 115.700 -0.172 0.000 2.453 360 S HA -0.115 4.359 4.470 0.006 0.000 0.231 360 S C 2.381 177.010 174.600 0.049 0.000 1.005 360 S CA 1.748 59.902 58.200 -0.077 0.000 0.949 360 S CB -0.433 62.596 63.200 -0.285 0.000 0.774 360 S HN 0.662 nan 8.310 nan 0.000 0.510 361 S N 1.506 117.231 115.700 0.041 0.000 2.442 361 S HA 0.070 4.544 4.470 0.006 0.000 0.236 361 S C 1.568 176.238 174.600 0.116 0.000 1.007 361 S CA 0.900 59.138 58.200 0.063 0.000 0.965 361 S CB -0.633 62.589 63.200 0.037 0.000 0.773 361 S HN 0.627 nan 8.310 nan 0.000 0.504 362 M N 0.913 120.610 119.600 0.160 0.000 2.313 362 M HA 0.430 4.914 4.480 0.006 0.000 0.273 362 M C 0.641 177.024 176.300 0.138 0.000 1.049 362 M CA -0.141 55.250 55.300 0.152 0.000 1.004 362 M CB 0.574 33.283 32.600 0.182 0.000 1.461 362 M HN 0.353 nan 8.290 nan 0.000 0.514 363 A N 1.471 124.391 122.820 0.166 0.000 2.445 363 A HA 0.461 4.785 4.320 0.006 0.000 0.242 363 A C 0.586 178.251 177.584 0.136 0.000 1.075 363 A CA -0.026 52.121 52.037 0.183 0.000 0.777 363 A CB 0.253 19.402 19.000 0.248 0.000 1.013 363 A HN 0.463 nan 8.150 nan 0.000 0.493 364 S N 0.717 116.498 115.700 0.135 0.000 2.841 364 S HA 0.528 5.001 4.470 0.006 0.000 0.318 364 S C -0.075 174.609 174.600 0.139 0.000 1.127 364 S CA -0.577 57.693 58.200 0.117 0.000 0.883 364 S CB 1.157 64.415 63.200 0.096 0.000 1.271 364 S HN 0.610 nan 8.310 nan 0.000 0.567 365 Q N -0.338 119.545 119.800 0.138 0.000 2.175 365 Q HA 0.273 4.616 4.340 0.006 0.000 0.225 365 Q C -1.170 174.936 176.000 0.177 0.000 0.837 365 Q CA -0.437 55.447 55.803 0.134 0.000 1.032 365 Q CB 0.188 28.986 28.738 0.099 0.000 1.137 365 Q HN 0.604 nan 8.270 nan 0.000 0.483 366 Y N 1.948 122.277 120.300 0.047 0.000 2.903 366 Y HA -0.221 4.334 4.550 0.008 0.000 0.338 366 Y C 0.547 176.471 175.900 0.041 0.000 1.265 366 Y CA 0.853 58.975 58.100 0.037 0.000 1.532 366 Y CB 0.205 38.679 38.460 0.023 0.000 1.293 366 Y HN 0.327 nan 8.280 nan 0.000 0.609 367 N N 1.423 119.915 118.700 -0.347 0.000 2.850 367 N HA -0.240 4.504 4.740 0.006 0.000 0.249 367 N C -0.146 175.316 175.510 -0.080 0.000 1.060 367 N CA 1.325 54.179 53.050 -0.327 0.000 0.825 367 N CB -1.622 36.640 38.487 -0.375 0.000 1.132 367 N HN 0.585 nan 8.380 nan 0.000 0.564 368 S N -0.991 114.717 115.700 0.013 0.000 3.608 368 S HA -0.271 4.203 4.470 0.006 0.000 0.382 368 S C -0.105 174.534 174.600 0.064 0.000 0.945 368 S CA 0.845 59.091 58.200 0.077 0.000 1.256 368 S CB -0.814 62.456 63.200 0.116 0.000 0.913 368 S HN 0.411 nan 8.310 nan 0.000 0.518 369 R N 0.664 121.199 120.500 0.058 0.000 2.343 369 R HA 0.429 4.773 4.340 0.006 0.000 0.320 369 R C -2.883 173.454 176.300 0.061 0.000 0.956 369 R CA -2.225 53.908 56.100 0.055 0.000 0.836 369 R CB 0.983 31.317 30.300 0.056 0.000 1.151 369 R HN 0.110 nan 8.270 nan 0.000 0.450 370 P HA -0.038 nan 4.420 nan 0.000 0.269 370 P C -0.652 176.687 177.300 0.066 0.000 1.209 370 P CA -0.059 63.060 63.100 0.032 0.000 0.776 370 P CB 0.585 32.290 31.700 0.009 0.000 0.876 371 K N 2.432 122.875 120.400 0.071 0.000 2.401 371 K HA 0.126 4.450 4.320 0.006 0.000 0.278 371 K C 0.368 177.042 176.600 0.125 0.000 1.018 371 K CA -0.187 56.167 56.287 0.111 0.000 0.981 371 K CB 0.058 32.620 32.500 0.104 0.000 0.933 371 K HN 0.413 nan 8.250 nan 0.000 0.477 372 L N 2.800 124.127 121.223 0.174 0.000 2.479 372 L HA 0.030 4.374 4.340 0.006 0.000 0.270 372 L C 0.574 177.564 176.870 0.201 0.000 1.236 372 L CA -0.502 54.448 54.840 0.183 0.000 0.823 372 L CB -0.254 41.915 42.059 0.183 0.000 1.098 372 L HN 0.462 nan 8.230 nan 0.000 0.500 373 L N 1.260 122.593 121.223 0.183 0.000 2.397 373 L HA 0.219 4.563 4.340 0.006 0.000 0.271 373 L C -0.301 176.696 176.870 0.212 0.000 1.148 373 L CA 0.470 55.392 54.840 0.137 0.000 0.825 373 L CB 0.542 42.637 42.059 0.061 0.000 1.117 373 L HN 0.497 nan 8.230 nan 0.000 0.456 374 E N 5.659 125.961 120.200 0.169 0.000 2.191 374 E HA 0.466 4.820 4.350 0.006 0.000 0.263 374 E C -1.329 175.343 176.600 0.121 0.000 0.881 374 E CA -0.538 56.026 56.400 0.275 0.000 0.757 374 E CB 1.788 31.684 29.700 0.328 0.000 1.147 374 E HN 0.577 nan 8.360 nan 0.000 0.414 375 L N 1.778 123.073 121.223 0.120 0.000 2.334 375 L HA 0.771 5.115 4.340 0.006 0.000 0.273 375 L C -0.277 176.618 176.870 0.040 0.000 1.013 375 L CA -0.932 53.876 54.840 -0.054 0.000 0.816 375 L CB 1.788 43.689 42.059 -0.262 0.000 1.278 375 L HN 0.519 nan 8.230 nan 0.000 0.431 376 A N 3.132 125.856 122.820 -0.160 0.000 2.350 376 A HA 0.747 5.071 4.320 0.006 0.000 0.324 376 A C -1.182 176.189 177.584 -0.355 0.000 1.118 376 A CA -0.498 51.315 52.037 -0.374 0.000 0.783 376 A CB 1.549 19.962 19.000 -0.977 0.000 1.236 376 A HN 0.691 nan 8.150 nan 0.000 0.457 377 L N 1.387 122.434 121.223 -0.294 0.000 2.305 377 L HA 0.536 4.880 4.340 0.006 0.000 0.284 377 L C 0.050 176.815 176.870 -0.175 0.000 1.013 377 L CA -0.059 54.671 54.840 -0.183 0.000 0.819 377 L CB 1.408 43.418 42.059 -0.082 0.000 1.227 377 L HN 0.986 nan 8.230 nan 0.000 0.417 378 E N 2.897 123.006 120.200 -0.151 0.000 2.810 378 E HA 0.073 4.427 4.350 0.006 0.000 0.214 378 E C -0.609 175.966 176.600 -0.041 0.000 0.980 378 E CA -0.210 56.146 56.400 -0.074 0.000 1.159 378 E CB 0.506 30.145 29.700 -0.102 0.000 1.047 378 E HN 0.751 nan 8.360 nan 0.000 0.484 382 I N 3.855 124.358 120.570 -0.112 0.000 2.342 382 I HA 0.372 4.545 4.170 0.006 0.000 0.291 382 I C 0.661 176.708 176.117 -0.117 0.000 1.010 382 I CA -0.126 61.096 61.300 -0.129 0.000 1.308 382 I CB 0.990 38.924 38.000 -0.111 0.000 1.400 382 I HN 0.490 nan 8.210 nan 0.000 0.488 383 R N 4.942 125.348 120.500 -0.157 0.000 2.774 383 R HA 0.678 5.022 4.340 0.006 0.000 0.272 383 R C -1.567 174.638 176.300 -0.158 0.000 1.000 383 R CA -0.765 55.255 56.100 -0.132 0.000 0.906 383 R CB 1.986 32.207 30.300 -0.133 0.000 1.227 383 R HN 0.248 nan 8.270 nan 0.000 0.468 384 V N 3.981 123.826 119.914 -0.115 0.000 2.498 384 V HA 0.280 4.404 4.120 0.006 0.000 0.279 384 V C 0.807 176.852 176.094 -0.081 0.000 1.048 384 V CA -0.346 61.886 62.300 -0.113 0.000 0.967 384 V CB 0.712 32.492 31.823 -0.072 0.000 0.988 384 V HN 0.845 nan 8.190 nan 0.000 0.473 385 I N 3.077 123.611 120.570 -0.060 0.000 4.070 385 I HA 0.536 4.710 4.170 0.006 0.000 0.328 385 I C 0.778 176.891 176.117 -0.007 0.000 1.298 385 I CA -0.030 61.249 61.300 -0.034 0.000 1.173 385 I CB 0.115 38.098 38.000 -0.028 0.000 1.051 385 I HN 0.619 nan 8.210 nan 0.000 0.409 386 R N 2.100 122.606 120.500 0.010 0.000 2.585 386 R HA 0.304 4.648 4.340 0.006 0.000 0.288 386 R C -1.059 175.259 176.300 0.030 0.000 1.194 386 R CA -0.642 55.474 56.100 0.027 0.000 1.006 386 R CB 1.406 31.740 30.300 0.057 0.000 1.229 386 R HN -0.032 nan 8.270 nan 0.000 0.412 387 K N 2.624 123.035 120.400 0.018 0.000 2.355 387 K HA 0.123 4.447 4.320 0.006 0.000 0.270 387 K C -0.143 176.478 176.600 0.035 0.000 1.003 387 K CA -0.100 56.199 56.287 0.019 0.000 0.957 387 K CB 0.655 33.161 32.500 0.011 0.000 0.939 387 K HN 0.530 nan 8.250 nan 0.000 0.482 388 R N 2.121 122.646 120.500 0.041 0.000 2.694 388 R HA 0.003 4.347 4.340 0.006 0.000 0.268 388 R C -0.476 175.841 176.300 0.028 0.000 1.061 388 R CA 0.070 56.202 56.100 0.052 0.000 1.133 388 R CB 0.450 30.787 30.300 0.060 0.000 1.020 388 R HN 0.728 nan 8.270 nan 0.000 0.475 389 E N 0.761 120.975 120.200 0.024 0.000 2.331 389 E HA 0.269 4.623 4.350 0.006 0.000 0.272 389 E C -0.789 175.791 176.600 -0.034 0.000 1.036 389 E CA -0.402 55.992 56.400 -0.010 0.000 0.864 389 E CB 1.326 31.021 29.700 -0.008 0.000 1.035 389 E HN 0.639 nan 8.360 nan 0.000 0.408 390 A N 3.363 126.140 122.820 -0.071 0.000 2.287 390 A HA 0.125 4.449 4.320 0.006 0.000 0.273 390 A C 0.706 178.183 177.584 -0.177 0.000 1.091 390 A CA -0.475 51.505 52.037 -0.095 0.000 0.817 390 A CB 0.485 19.426 19.000 -0.098 0.000 1.069 390 A HN 0.711 nan 8.150 nan 0.000 0.492 391 L N 0.212 121.325 121.223 -0.184 0.000 2.046 391 L HA -0.119 4.224 4.340 0.006 0.000 0.208 391 L C 2.166 178.529 176.870 -0.844 0.000 1.077 391 L CA 2.141 56.799 54.840 -0.303 0.000 0.747 391 L CB -1.015 40.988 42.059 -0.094 0.000 0.896 391 L HN 0.837 nan 8.230 nan 0.000 0.432 392 E N -0.570 119.181 120.200 -0.749 0.000 2.265 392 E HA -0.174 4.180 4.350 0.006 0.000 0.196 392 E C 1.739 177.793 176.600 -0.910 0.000 0.996 392 E CA 0.897 56.655 56.400 -1.070 0.000 0.832 392 E CB -0.325 29.159 29.700 -0.359 0.000 0.756 392 E HN 0.455 nan 8.360 nan 0.000 0.491 393 D N -0.001 120.083 120.400 -0.526 0.000 2.219 393 D HA -0.091 4.553 4.640 0.006 0.000 0.205 393 D C 1.802 177.917 176.300 -0.307 0.000 0.970 393 D CA 0.493 54.302 54.000 -0.318 0.000 0.851 393 D CB -0.063 40.630 40.800 -0.178 0.000 0.943 393 D HN 0.225 nan 8.370 nan 0.000 0.488 394 L N -0.423 120.550 121.223 -0.418 0.000 2.012 394 L HA -0.147 4.197 4.340 0.006 0.000 0.210 394 L C 1.879 178.733 176.870 -0.028 0.000 1.073 394 L CA 1.280 56.007 54.840 -0.188 0.000 0.748 394 L CB -0.335 41.657 42.059 -0.111 0.000 0.891 394 L HN 0.300 nan 8.230 nan 0.000 0.431 395 W N -1.960 119.353 121.300 0.022 0.000 2.991 395 W HA 0.371 5.035 4.660 0.006 0.000 0.391 395 W C 1.827 178.355 176.519 0.015 0.000 1.054 395 W CA -0.919 56.437 57.345 0.018 0.000 1.856 395 W CB -0.545 28.924 29.460 0.015 0.000 1.132 395 W HN -0.182 nan 8.180 nan 0.000 0.601 396 R N 1.815 122.299 120.500 -0.026 0.000 2.112 396 R HA -0.164 4.180 4.340 0.006 0.000 0.242 396 R C 1.580 177.932 176.300 0.087 0.000 1.137 396 R CA 2.312 58.425 56.100 0.020 0.000 0.944 396 R CB -0.777 29.488 30.300 -0.058 0.000 0.857 396 R HN 0.475 nan 8.270 nan 0.000 0.435 397 L N 0.224 121.489 121.223 0.069 0.000 2.610 397 L HA 0.033 4.377 4.340 0.006 0.000 0.232 397 L C 1.127 178.046 176.870 0.081 0.000 1.149 397 L CA 0.756 55.634 54.840 0.063 0.000 0.872 397 L CB -0.189 41.896 42.059 0.042 0.000 0.992 397 L HN 0.321 nan 8.230 nan 0.000 0.447 398 E N -0.646 119.630 120.200 0.127 0.000 2.489 398 E HA -0.023 4.330 4.350 0.006 0.000 0.204 398 E C 1.428 178.087 176.600 0.098 0.000 1.006 398 E CA -0.135 56.332 56.400 0.112 0.000 0.936 398 E CB 0.418 30.202 29.700 0.139 0.000 1.002 398 E HN 0.459 nan 8.360 nan 0.000 0.488 399 E N 1.506 121.782 120.200 0.126 0.000 2.077 399 E HA -0.195 4.159 4.350 0.006 0.000 0.193 399 E C 1.497 178.129 176.600 0.054 0.000 0.989 399 E CA 0.934 57.393 56.400 0.098 0.000 0.800 399 E CB -0.004 29.777 29.700 0.135 0.000 0.746 399 E HN 0.293 nan 8.360 nan 0.000 0.452 400 E N 0.139 120.369 120.200 0.050 0.000 2.265 400 E HA -0.107 4.247 4.350 0.006 0.000 0.196 400 E C 2.029 178.643 176.600 0.023 0.000 0.996 400 E CA 0.711 57.130 56.400 0.032 0.000 0.832 400 E CB -0.068 29.649 29.700 0.028 0.000 0.756 400 E HN 0.296 nan 8.360 nan 0.000 0.491 401 G N 0.721 109.536 108.800 0.025 0.000 2.551 401 G HA2 -0.029 3.935 3.960 0.006 0.000 0.216 401 G HA3 -0.029 3.935 3.960 0.006 0.000 0.216 401 G C 0.836 175.742 174.900 0.009 0.000 1.137 401 G CA -0.292 44.818 45.100 0.016 0.000 0.798 401 G HN 0.065 nan 8.290 nan 0.000 0.536 402 L N 0.000 121.227 121.223 0.007 0.000 2.949 402 L HA 0.000 4.344 4.340 0.006 0.000 0.249 402 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 402 L CB 0.000 42.048 42.059 -0.018 0.000 0.961 402 L HN 0.000 nan 8.230 nan 0.000 0.502