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 2gfs_1_A DATA FIRST_RESID 5 DATA SEQUENCE RPTFYRQELN KTIWEVPERY QNLSPVGSGA YGSVCAAFDT KTGLRVAVKK DATA SEQUENCE LSRPFQSIIH AKRTYRELRL LKHMKHENVI GLLDVFTPAR SLEEFNDVYL DATA SEQUENCE VTHLMGADLN NIVKCQKLTD DHVQFLIYQI LRGLKYIHSA DIIHRDLKPS DATA SEQUENCE NLAVNEDCEL KILDFXXXXH TDDEMTGYVA TRWYRAPEIM LNWMHYNQTV DATA SEQUENCE DIWSVGCIMA ELLTGRTLFP GTDHIDQLKL ILRLVGTPGA ELLKKISSES DATA SEQUENCE ARNYIQSLTQ MPKMNFANVF IGANPLAVDL LEKMLVLDSD KRITAAQALA DATA SEQUENCE HAYFAQYHDP DDEPVADPYD QSFESRDLLI DEWKSLTYDE VISFVPPP 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.362 176.300 0.103 0.000 0.893 5 R CA 0.000 56.174 56.100 0.124 0.000 0.921 5 R CB 0.000 30.389 30.300 0.149 0.000 0.687 6 P HA 0.259 nan 4.420 nan 0.000 0.276 6 P C -0.728 176.593 177.300 0.036 0.000 1.261 6 P CA -0.306 62.766 63.100 -0.046 0.000 0.800 6 P CB 0.726 32.276 31.700 -0.249 0.000 1.066 7 T N 0.981 115.527 114.554 -0.012 0.000 2.832 7 T HA 0.345 4.703 4.350 0.013 0.000 0.296 7 T C -0.206 174.508 174.700 0.023 0.000 0.968 7 T CA 0.251 62.405 62.100 0.089 0.000 1.107 7 T CB -0.196 68.706 68.868 0.056 0.000 0.916 7 T HN 0.143 nan 8.240 nan 0.000 0.517 8 F N 2.809 122.777 119.950 0.030 0.000 2.450 8 F HA 0.547 5.081 4.527 0.013 0.000 0.332 8 F C 0.090 175.969 175.800 0.130 0.000 1.093 8 F CA -1.197 56.817 58.000 0.023 0.000 1.003 8 F CB 1.075 40.053 39.000 -0.037 0.000 1.151 8 F HN 0.582 nan 8.300 nan 0.000 0.474 9 Y N -0.241 120.143 120.300 0.139 0.000 2.562 9 Y HA 0.820 5.378 4.550 0.013 0.000 0.343 9 Y C -0.818 175.170 175.900 0.147 0.000 1.025 9 Y CA -1.595 56.575 58.100 0.117 0.000 1.082 9 Y CB 1.270 39.769 38.460 0.065 0.000 1.264 9 Y HN 0.459 nan 8.280 nan 0.000 0.478 10 R N 2.087 122.682 120.500 0.158 0.000 2.474 10 R HA 0.455 4.802 4.340 0.013 0.000 0.295 10 R C -1.259 175.117 176.300 0.126 0.000 0.980 10 R CA -0.981 55.175 56.100 0.094 0.000 0.934 10 R CB 1.915 32.291 30.300 0.127 0.000 1.101 10 R HN 0.861 nan 8.270 nan 0.000 0.469 11 Q N 1.264 121.129 119.800 0.108 0.000 2.320 11 Q HA 0.128 4.476 4.340 0.013 0.000 0.272 11 Q C -1.639 174.440 176.000 0.131 0.000 1.023 11 Q CA -0.526 55.349 55.803 0.118 0.000 0.855 11 Q CB 2.523 31.315 28.738 0.090 0.000 1.367 11 Q HN 0.588 nan 8.270 nan 0.000 0.406 12 E N 4.105 124.364 120.200 0.098 0.000 2.089 12 E HA 0.272 4.630 4.350 0.013 0.000 0.284 12 E C -0.674 175.943 176.600 0.029 0.000 1.023 12 E CA 0.106 56.565 56.400 0.099 0.000 0.819 12 E CB 0.620 30.368 29.700 0.081 0.000 1.076 12 E HN 0.630 nan 8.360 nan 0.000 0.396 13 L N 3.220 124.445 121.223 0.004 0.000 3.073 13 L HA 0.234 4.582 4.340 0.013 0.000 0.194 13 L C 0.453 177.306 176.870 -0.028 0.000 1.355 13 L CA -0.698 54.053 54.840 -0.148 0.000 2.306 13 L CB 0.030 41.733 42.059 -0.595 0.000 2.239 13 L HN 0.405 nan 8.230 nan 0.000 0.978 14 N N 2.407 121.131 118.700 0.041 0.000 2.819 14 N HA 0.029 4.777 4.740 0.013 0.000 0.284 14 N C -0.542 175.055 175.510 0.145 0.000 1.196 14 N CA 0.264 53.384 53.050 0.118 0.000 1.114 14 N CB -0.002 38.604 38.487 0.198 0.000 1.437 14 N HN 0.268 nan 8.380 nan 0.000 0.518 15 K N -0.872 119.583 120.400 0.091 0.000 2.948 15 K HA -0.234 4.094 4.320 0.013 0.000 0.253 15 K C 0.152 176.815 176.600 0.106 0.000 0.970 15 K CA 0.775 57.110 56.287 0.080 0.000 0.716 15 K CB -1.045 31.488 32.500 0.054 0.000 1.249 15 K HN 0.448 nan 8.250 nan 0.000 0.483 16 T N -0.679 113.978 114.554 0.171 0.000 2.802 16 T HA 0.469 4.827 4.350 0.013 0.000 0.311 16 T C -1.462 173.417 174.700 0.298 0.000 1.405 16 T CA -0.934 61.281 62.100 0.192 0.000 1.016 16 T CB 1.091 70.057 68.868 0.163 0.000 1.352 16 T HN 0.082 nan 8.240 nan 0.000 0.498 17 I N 3.118 123.825 120.570 0.228 0.000 2.337 17 I HA 0.316 4.494 4.170 0.013 0.000 0.291 17 I C -0.552 175.773 176.117 0.347 0.000 1.046 17 I CA -0.787 60.667 61.300 0.257 0.000 1.324 17 I CB 0.143 38.234 38.000 0.152 0.000 1.409 17 I HN 0.609 nan 8.210 nan 0.000 0.494 18 W N 5.315 126.685 121.300 0.116 0.000 2.338 18 W HA 0.413 5.081 4.660 0.013 0.000 0.307 18 W C 0.630 177.184 176.519 0.058 0.000 1.167 18 W CA -0.594 56.865 57.345 0.190 0.000 1.208 18 W CB 0.601 30.155 29.460 0.157 0.000 1.228 18 W HN 0.446 nan 8.180 nan 0.000 0.499 19 E N 3.320 123.654 120.200 0.223 0.000 2.145 19 E HA 0.491 4.849 4.350 0.013 0.000 0.262 19 E C -1.178 175.443 176.600 0.036 0.000 0.883 19 E CA -0.529 55.931 56.400 0.099 0.000 0.748 19 E CB 0.957 30.736 29.700 0.131 0.000 1.140 19 E HN 0.338 nan 8.360 nan 0.000 0.417 20 V N 1.417 121.261 119.914 -0.117 0.000 2.962 20 V HA 0.714 4.841 4.120 0.013 0.000 0.313 20 V C -2.802 172.921 176.094 -0.618 0.000 1.099 20 V CA -2.874 59.187 62.300 -0.399 0.000 0.971 20 V CB 1.634 33.324 31.823 -0.223 0.000 1.028 20 V HN 0.510 nan 8.190 nan 0.000 0.430 21 P HA 0.171 nan 4.420 nan 0.000 0.267 21 P C 0.588 177.750 177.300 -0.229 0.000 1.200 21 P CA 0.268 62.847 63.100 -0.868 0.000 0.772 21 P CB 0.408 31.590 31.700 -0.862 0.000 0.855 22 E N 2.480 122.612 120.200 -0.113 0.000 2.209 22 E HA -0.271 4.087 4.350 0.013 0.000 0.196 22 E C 1.860 178.415 176.600 -0.075 0.000 0.993 22 E CA 0.942 57.354 56.400 0.020 0.000 0.819 22 E CB -0.212 29.444 29.700 -0.074 0.000 0.745 22 E HN 0.510 nan 8.360 nan 0.000 0.477 23 R N 0.624 120.967 120.500 -0.262 0.000 2.170 23 R HA -0.156 4.192 4.340 0.013 0.000 0.242 23 R C 0.233 176.286 176.300 -0.410 0.000 1.145 23 R CA 1.037 56.898 56.100 -0.399 0.000 0.984 23 R CB -0.639 29.288 30.300 -0.620 0.000 0.869 23 R HN 0.151 nan 8.270 nan 0.000 0.455 24 Y N 1.977 122.275 120.300 -0.002 0.000 2.383 24 Y HA 0.276 4.833 4.550 0.012 0.000 0.344 24 Y C 0.395 176.405 175.900 0.184 0.000 0.986 24 Y CA -0.771 57.367 58.100 0.062 0.000 1.175 24 Y CB 1.034 39.521 38.460 0.045 0.000 1.152 24 Y HN 0.005 nan 8.280 nan 0.000 0.511 25 Q N 1.867 121.853 119.800 0.310 0.000 2.458 25 Q HA 0.308 4.655 4.340 0.013 0.000 0.282 25 Q C -0.401 175.745 176.000 0.244 0.000 1.106 25 Q CA -1.015 54.947 55.803 0.265 0.000 0.814 25 Q CB 1.860 30.713 28.738 0.192 0.000 1.425 25 Q HN 0.730 nan 8.270 nan 0.000 0.437 26 N N 0.351 119.156 118.700 0.175 0.000 2.714 26 N HA -0.190 4.557 4.740 0.013 0.000 0.253 26 N C -0.918 174.652 175.510 0.100 0.000 1.024 26 N CA 0.359 53.479 53.050 0.116 0.000 0.726 26 N CB -1.359 37.183 38.487 0.091 0.000 0.908 26 N HN 0.357 nan 8.380 nan 0.000 0.542 27 L N 0.240 121.516 121.223 0.088 0.000 2.455 27 L HA 0.240 4.588 4.340 0.013 0.000 0.272 27 L C 0.941 177.772 176.870 -0.065 0.000 1.174 27 L CA 0.824 55.660 54.840 -0.005 0.000 0.869 27 L CB 1.030 43.042 42.059 -0.079 0.000 1.130 27 L HN 0.292 nan 8.230 nan 0.000 0.474 28 S N 4.491 120.140 115.700 -0.084 0.000 2.668 28 S HA 0.619 5.097 4.470 0.013 0.000 0.277 28 S C -2.722 171.819 174.600 -0.098 0.000 1.170 28 S CA -1.311 56.841 58.200 -0.080 0.000 0.994 28 S CB 1.445 64.631 63.200 -0.022 0.000 1.051 28 S HN 0.247 nan 8.310 nan 0.000 0.484 29 P HA 0.204 nan 4.420 nan 0.000 0.267 29 P C -0.876 176.419 177.300 -0.008 0.000 1.200 29 P CA -0.185 62.865 63.100 -0.083 0.000 0.772 29 P CB 0.494 32.150 31.700 -0.074 0.000 0.855 30 V N -1.571 118.367 119.914 0.041 0.000 3.049 30 V HA 0.862 4.990 4.120 0.013 0.000 0.309 30 V C 0.808 176.997 176.094 0.159 0.000 1.148 30 V CA -0.201 62.154 62.300 0.090 0.000 0.990 30 V CB 1.192 33.074 31.823 0.098 0.000 1.039 30 V HN 0.766 nan 8.190 nan 0.000 0.430 31 G N 2.187 111.091 108.800 0.173 0.000 2.199 31 G HA2 -0.147 3.821 3.960 0.013 0.000 0.254 31 G HA3 -0.147 3.821 3.960 0.013 0.000 0.254 31 G C 0.782 175.644 174.900 -0.063 0.000 0.982 31 G CA 0.784 45.960 45.100 0.126 0.000 0.632 31 G HN 2.761 nan 8.290 nan 0.000 0.529 32 S N -2.112 113.583 115.700 -0.009 0.000 3.549 32 S HA 0.216 4.694 4.470 0.013 0.000 0.366 32 S C 2.352 176.919 174.600 -0.055 0.000 1.012 32 S CA 1.466 59.648 58.200 -0.029 0.000 1.141 32 S CB -1.720 61.460 63.200 -0.034 0.000 0.910 32 S HN 2.853 nan 8.310 nan 0.000 0.471 33 G N -0.099 108.676 108.800 -0.041 0.000 2.225 33 G HA2 -0.024 3.944 3.960 0.013 0.000 0.254 33 G HA3 -0.024 3.944 3.960 0.013 0.000 0.254 33 G C 0.993 175.826 174.900 -0.111 0.000 0.988 33 G CA 0.946 46.020 45.100 -0.044 0.000 0.625 33 G HN 2.091 nan 8.290 nan 0.000 0.527 34 A N -0.645 122.018 122.820 -0.260 0.000 2.168 34 A HA 0.468 4.796 4.320 0.013 0.000 0.215 34 A C 1.528 178.805 177.584 -0.511 0.000 1.152 34 A CA 1.725 53.505 52.037 -0.428 0.000 0.716 34 A CB -0.321 18.319 19.000 -0.600 0.000 0.794 34 A HN 0.868 nan 8.150 nan 0.000 0.465 35 Y N -1.296 119.012 120.300 0.013 0.000 2.557 35 Y HA 0.436 4.994 4.550 0.014 0.000 0.247 35 Y C 1.404 177.308 175.900 0.007 0.000 1.164 35 Y CA -0.016 58.091 58.100 0.012 0.000 1.218 35 Y CB 0.453 38.925 38.460 0.021 0.000 1.210 35 Y HN 0.463 nan 8.280 nan 0.000 0.529 36 G N 0.463 109.318 108.800 0.092 0.000 2.500 36 G HA2 -0.225 3.742 3.960 0.013 0.000 0.209 36 G HA3 -0.225 3.742 3.960 0.013 0.000 0.209 36 G C -0.696 174.261 174.900 0.095 0.000 1.283 36 G CA -0.434 44.702 45.100 0.060 0.000 0.960 36 G HN 0.075 nan 8.290 nan 0.000 0.528 37 S N -0.039 115.717 115.700 0.093 0.000 3.036 37 S HA 0.549 5.027 4.470 0.013 0.000 0.301 37 S C -0.086 174.720 174.600 0.344 0.000 1.205 37 S CA -0.066 58.257 58.200 0.205 0.000 0.999 37 S CB -0.395 62.904 63.200 0.165 0.000 1.337 37 S HN 1.292 nan 8.310 nan 0.000 0.515 38 V N 4.848 124.944 119.914 0.302 0.000 2.531 38 V HA 0.478 4.606 4.120 0.013 0.000 0.301 38 V C -0.192 176.004 176.094 0.169 0.000 1.034 38 V CA -0.861 61.611 62.300 0.287 0.000 0.865 38 V CB 1.499 33.443 31.823 0.202 0.000 0.995 38 V HN 0.788 nan 8.190 nan 0.000 0.424 39 C N 3.818 123.186 119.300 0.113 0.000 2.417 39 C HA 0.843 5.311 4.460 0.013 0.000 0.324 39 C C 0.855 175.849 174.990 0.008 0.000 1.240 39 C CA -0.739 58.224 59.018 -0.092 0.000 1.632 39 C CB 1.176 28.654 27.740 -0.437 0.000 2.241 39 C HN 1.014 nan 8.230 nan 0.000 0.499 40 A N 2.368 125.193 122.820 0.008 0.000 2.371 40 A HA 0.804 5.132 4.320 0.013 0.000 0.257 40 A C 0.084 177.706 177.584 0.064 0.000 1.089 40 A CA 0.232 52.297 52.037 0.046 0.000 0.794 40 A CB 0.324 19.355 19.000 0.052 0.000 1.029 40 A HN 1.531 nan 8.150 nan 0.000 0.488 41 A N 0.604 123.493 122.820 0.115 0.000 2.602 41 A HA 0.682 5.010 4.320 0.013 0.000 0.290 41 A C -1.372 176.366 177.584 0.256 0.000 1.114 41 A CA -0.476 51.670 52.037 0.181 0.000 0.683 41 A CB 0.739 19.859 19.000 0.200 0.000 1.281 41 A HN 1.465 nan 8.150 nan 0.000 0.416 42 F N 1.321 121.351 119.950 0.134 0.000 2.411 42 F HA 0.537 5.072 4.527 0.014 0.000 0.352 42 F C -0.307 175.578 175.800 0.142 0.000 1.123 42 F CA -0.727 57.341 58.000 0.114 0.000 1.044 42 F CB 1.284 40.325 39.000 0.067 0.000 1.135 42 F HN 0.526 nan 8.300 nan 0.000 0.461 43 D N 4.123 124.205 120.400 -0.530 0.000 2.393 43 D HA 0.090 4.738 4.640 0.013 0.000 0.232 43 D C 1.247 177.067 176.300 -0.800 0.000 1.192 43 D CA 0.071 53.794 54.000 -0.460 0.000 0.882 43 D CB 1.106 41.786 40.800 -0.200 0.000 1.038 43 D HN 0.686 nan 8.370 nan 0.000 0.499 44 T N 1.296 115.559 114.554 -0.484 0.000 2.929 44 T HA -0.122 4.236 4.350 0.013 0.000 0.271 44 T C 1.506 176.087 174.700 -0.198 0.000 1.085 44 T CA 0.663 62.631 62.100 -0.220 0.000 1.125 44 T CB 0.079 68.955 68.868 0.014 0.000 0.874 44 T HN 0.175 nan 8.240 nan 0.000 0.494 45 K N 1.372 121.616 120.400 -0.260 0.000 2.116 45 K HA 0.020 4.347 4.320 0.013 0.000 0.203 45 K C 2.562 179.077 176.600 -0.141 0.000 1.052 45 K CA 1.741 57.920 56.287 -0.180 0.000 0.952 45 K CB -0.481 31.899 32.500 -0.200 0.000 0.729 45 K HN 0.727 nan 8.250 nan 0.000 0.446 46 T N -3.989 110.455 114.554 -0.184 0.000 2.990 46 T HA 0.222 4.579 4.350 0.013 0.000 0.250 46 T C 1.312 175.942 174.700 -0.117 0.000 1.041 46 T CA 0.618 62.648 62.100 -0.118 0.000 1.010 46 T CB 0.546 69.360 68.868 -0.091 0.000 1.003 46 T HN 0.255 nan 8.240 nan 0.000 0.499 47 G N 1.615 110.267 108.800 -0.247 0.000 2.143 47 G HA2 -0.207 3.761 3.960 0.013 0.000 0.248 47 G HA3 -0.207 3.761 3.960 0.013 0.000 0.248 47 G C -0.119 174.708 174.900 -0.122 0.000 0.991 47 G CA 0.326 45.330 45.100 -0.160 0.000 0.689 47 G HN 0.645 nan 8.290 nan 0.000 0.522 48 L N -0.098 120.991 121.223 -0.223 0.000 2.325 48 L HA 0.561 4.908 4.340 0.013 0.000 0.279 48 L C 1.133 177.977 176.870 -0.044 0.000 1.054 48 L CA -1.047 53.770 54.840 -0.039 0.000 0.804 48 L CB 1.063 43.132 42.059 0.016 0.000 1.200 48 L HN 0.059 nan 8.230 nan 0.000 0.436 49 R N 1.975 122.553 120.500 0.130 0.000 2.298 49 R HA 0.424 4.772 4.340 0.013 0.000 0.310 49 R C -0.629 175.745 176.300 0.124 0.000 1.068 49 R CA -0.334 55.867 56.100 0.169 0.000 0.957 49 R CB 1.031 31.441 30.300 0.183 0.000 1.003 49 R HN 0.502 nan 8.270 nan 0.000 0.454 50 V N -0.773 119.205 119.914 0.107 0.000 3.001 50 V HA 0.891 5.019 4.120 0.013 0.000 0.314 50 V C -0.476 175.653 176.094 0.059 0.000 1.099 50 V CA -1.252 61.090 62.300 0.071 0.000 0.989 50 V CB 2.033 33.894 31.823 0.062 0.000 1.040 50 V HN 0.768 nan 8.190 nan 0.000 0.434 51 A N 2.154 124.991 122.820 0.029 0.000 2.288 51 A HA 0.826 5.154 4.320 0.013 0.000 0.320 51 A C -0.553 177.043 177.584 0.020 0.000 1.217 51 A CA -0.629 51.426 52.037 0.031 0.000 0.840 51 A CB 1.225 20.232 19.000 0.011 0.000 1.179 51 A HN 1.337 nan 8.150 nan 0.000 0.504 52 V N 3.243 123.207 119.914 0.083 0.000 2.357 52 V HA 0.370 4.498 4.120 0.013 0.000 0.284 52 V C 0.188 176.438 176.094 0.259 0.000 1.018 52 V CA -0.597 61.782 62.300 0.132 0.000 0.841 52 V CB 1.316 33.279 31.823 0.234 0.000 0.991 52 V HN 0.884 nan 8.190 nan 0.000 0.437 53 K N 4.721 125.162 120.400 0.068 0.000 2.263 53 K HA 0.416 4.744 4.320 0.013 0.000 0.272 53 K C -0.352 176.082 176.600 -0.276 0.000 1.033 53 K CA -0.648 55.637 56.287 -0.003 0.000 0.884 53 K CB 0.967 33.437 32.500 -0.049 0.000 1.107 53 K HN 0.638 nan 8.250 nan 0.000 0.460 54 K N 6.525 126.613 120.400 -0.519 0.000 2.253 54 K HA 0.209 4.536 4.320 0.013 0.000 0.277 54 K C -0.385 175.837 176.600 -0.630 0.000 1.053 54 K CA -0.528 55.148 56.287 -1.019 0.000 0.892 54 K CB 0.567 32.043 32.500 -1.706 0.000 1.102 54 K HN 0.620 nan 8.250 nan 0.000 0.469 55 L N 3.767 124.638 121.223 -0.588 0.000 2.453 55 L HA 0.024 4.372 4.340 0.013 0.000 0.272 55 L C 0.431 177.068 176.870 -0.389 0.000 1.182 55 L CA -0.167 54.427 54.840 -0.410 0.000 0.858 55 L CB 0.829 42.651 42.059 -0.395 0.000 1.120 55 L HN 0.738 nan 8.230 nan 0.000 0.474 56 S N 3.777 119.318 115.700 -0.265 0.000 2.443 56 S HA 0.151 4.628 4.470 0.013 0.000 0.284 56 S C 0.251 174.707 174.600 -0.239 0.000 1.206 56 S CA -0.968 57.104 58.200 -0.214 0.000 1.074 56 S CB 0.025 63.148 63.200 -0.128 0.000 0.963 56 S HN 0.678 nan 8.310 nan 0.000 0.501 57 R N 2.264 122.603 120.500 -0.267 0.000 3.651 57 R HA -0.094 4.254 4.340 0.013 0.000 0.201 57 R C -2.128 173.948 176.300 -0.373 0.000 0.627 57 R CA -0.346 55.562 56.100 -0.319 0.000 0.952 57 R CB -0.883 29.276 30.300 -0.234 0.000 1.005 57 R HN 0.425 nan 8.270 nan 0.000 0.327 58 P HA -0.015 nan 4.420 nan 0.000 0.255 58 P C -0.245 176.634 177.300 -0.703 0.000 1.248 58 P CA 0.639 63.304 63.100 -0.724 0.000 0.807 58 P CB 0.282 31.354 31.700 -1.048 0.000 1.150 59 F N 0.480 120.373 119.950 -0.096 0.000 2.881 59 F HA 0.284 4.819 4.527 0.013 0.000 0.343 59 F C 2.051 177.819 175.800 -0.052 0.000 1.233 59 F CA -0.623 57.347 58.000 -0.049 0.000 1.262 59 F CB 0.154 39.111 39.000 -0.072 0.000 0.980 59 F HN -0.133 nan 8.300 nan 0.000 0.506 60 Q N 0.394 120.193 119.800 -0.000 0.000 2.245 60 Q HA 0.028 4.376 4.340 0.013 0.000 0.201 60 Q C 0.653 176.635 176.000 -0.031 0.000 0.955 60 Q CA 1.008 56.768 55.803 -0.072 0.000 0.870 60 Q CB 0.182 28.784 28.738 -0.227 0.000 0.945 60 Q HN 0.375 nan 8.270 nan 0.000 0.461 61 S N -1.659 114.063 115.700 0.036 0.000 2.685 61 S HA 0.408 4.886 4.470 0.013 0.000 0.282 61 S C 0.616 175.315 174.600 0.164 0.000 1.159 61 S CA -0.887 57.370 58.200 0.095 0.000 0.833 61 S CB 0.501 63.765 63.200 0.107 0.000 1.151 61 S HN 0.147 nan 8.310 nan 0.000 0.485 62 I N 0.846 121.512 120.570 0.160 0.000 2.179 62 I HA -0.148 4.030 4.170 0.013 0.000 0.242 62 I C 1.904 178.077 176.117 0.094 0.000 1.088 62 I CA 1.123 62.542 61.300 0.197 0.000 1.357 62 I CB -0.315 37.810 38.000 0.208 0.000 1.051 62 I HN 0.586 nan 8.210 nan 0.000 0.409 63 I N 0.393 121.013 120.570 0.084 0.000 2.163 63 I HA -0.302 3.876 4.170 0.013 0.000 0.243 63 I C 2.553 178.624 176.117 -0.077 0.000 1.085 63 I CA 2.018 63.312 61.300 -0.009 0.000 1.347 63 I CB -1.682 36.325 38.000 0.011 0.000 1.044 63 I HN 0.291 nan 8.210 nan 0.000 0.408 64 H N 0.592 119.633 119.070 -0.049 0.000 2.395 64 H HA 0.058 4.622 4.556 0.013 0.000 0.299 64 H C 2.238 177.531 175.328 -0.057 0.000 1.070 64 H CA 1.452 57.458 56.048 -0.070 0.000 1.356 64 H CB -0.153 29.566 29.762 -0.072 0.000 1.401 64 H HN 0.323 nan 8.280 nan 0.000 0.524 65 A N 0.811 123.719 122.820 0.146 0.000 1.898 65 A HA -0.185 4.143 4.320 0.013 0.000 0.216 65 A C 2.162 179.739 177.584 -0.011 0.000 1.181 65 A CA 1.700 53.895 52.037 0.263 0.000 0.620 65 A CB -0.378 18.868 19.000 0.410 0.000 0.819 65 A HN 0.370 nan 8.150 nan 0.000 0.442 66 K N -0.434 119.694 120.400 -0.452 0.000 2.097 66 K HA -0.126 4.202 4.320 0.013 0.000 0.205 66 K C 2.299 178.702 176.600 -0.328 0.000 1.050 66 K CA 1.278 57.034 56.287 -0.885 0.000 0.938 66 K CB -0.175 31.646 32.500 -1.133 0.000 0.718 66 K HN 0.432 nan 8.250 nan 0.000 0.442 67 R N 0.025 120.401 120.500 -0.207 0.000 2.092 67 R HA -0.094 4.253 4.340 0.013 0.000 0.231 67 R C 1.749 177.993 176.300 -0.092 0.000 1.119 67 R CA 1.910 57.926 56.100 -0.140 0.000 0.970 67 R CB -0.273 29.910 30.300 -0.194 0.000 0.864 67 R HN 0.184 nan 8.270 nan 0.000 0.440 68 T N 0.240 114.757 114.554 -0.061 0.000 2.708 68 T HA -0.212 4.146 4.350 0.013 0.000 0.266 68 T C 1.376 176.105 174.700 0.047 0.000 1.037 68 T CA 1.636 63.718 62.100 -0.029 0.000 1.146 68 T CB -0.542 68.296 68.868 -0.049 0.000 0.865 68 T HN 0.364 nan 8.240 nan 0.000 0.435 69 Y N 2.216 122.504 120.300 -0.020 0.000 2.128 69 Y HA -0.183 4.375 4.550 0.013 0.000 0.284 69 Y C 2.695 178.487 175.900 -0.182 0.000 1.154 69 Y CA 1.644 59.706 58.100 -0.063 0.000 1.149 69 Y CB -0.323 38.104 38.460 -0.056 0.000 0.976 69 Y HN -0.010 nan 8.280 nan 0.000 0.505 70 R N 0.365 120.751 120.500 -0.191 0.000 2.083 70 R HA -0.254 4.094 4.340 0.013 0.000 0.237 70 R C 2.395 178.623 176.300 -0.119 0.000 1.137 70 R CA 2.129 58.170 56.100 -0.098 0.000 0.951 70 R CB -0.483 29.895 30.300 0.129 0.000 0.851 70 R HN 0.583 nan 8.270 nan 0.000 0.434 71 E N 0.018 120.152 120.200 -0.109 0.000 2.077 71 E HA -0.217 4.141 4.350 0.013 0.000 0.193 71 E C 2.009 178.526 176.600 -0.137 0.000 0.989 71 E CA 1.190 57.522 56.400 -0.112 0.000 0.800 71 E CB -0.092 29.549 29.700 -0.099 0.000 0.746 71 E HN 0.270 nan 8.360 nan 0.000 0.452 72 L N 1.265 122.400 121.223 -0.148 0.000 2.017 72 L HA -0.149 4.199 4.340 0.013 0.000 0.208 72 L C 2.274 179.053 176.870 -0.152 0.000 1.073 72 L CA 1.652 56.413 54.840 -0.132 0.000 0.745 72 L CB -0.469 41.541 42.059 -0.082 0.000 0.894 72 L HN 0.032 nan 8.230 nan 0.000 0.432 73 R N -0.292 120.036 120.500 -0.287 0.000 2.083 73 R HA -0.145 4.203 4.340 0.013 0.000 0.237 73 R C 2.312 178.612 176.300 -0.000 0.000 1.137 73 R CA 1.895 57.872 56.100 -0.204 0.000 0.951 73 R CB -1.154 28.871 30.300 -0.458 0.000 0.851 73 R HN 0.426 nan 8.270 nan 0.000 0.434 74 L N 0.431 121.603 121.223 -0.084 0.000 2.017 74 L HA -0.166 4.181 4.340 0.013 0.000 0.208 74 L C 2.556 179.288 176.870 -0.229 0.000 1.073 74 L CA 1.173 55.866 54.840 -0.245 0.000 0.745 74 L CB -0.490 41.369 42.059 -0.333 0.000 0.894 74 L HN 0.121 nan 8.230 nan 0.000 0.432 75 L N -0.517 120.605 121.223 -0.168 0.000 2.083 75 L HA -0.217 4.131 4.340 0.013 0.000 0.209 75 L C 2.593 179.459 176.870 -0.006 0.000 1.083 75 L CA 1.287 56.062 54.840 -0.107 0.000 0.752 75 L CB -0.451 41.553 42.059 -0.092 0.000 0.899 75 L HN 0.225 nan 8.230 nan 0.000 0.433 76 K N -1.048 119.376 120.400 0.040 0.000 2.147 76 K HA -0.218 4.110 4.320 0.013 0.000 0.205 76 K C 2.040 178.723 176.600 0.139 0.000 1.049 76 K CA 1.175 57.548 56.287 0.144 0.000 0.936 76 K CB -0.129 32.471 32.500 0.167 0.000 0.722 76 K HN 0.274 nan 8.250 nan 0.000 0.446 77 H N -0.110 118.969 119.070 0.016 0.000 2.403 77 H HA 0.088 4.652 4.556 0.013 0.000 0.298 77 H C 0.161 175.526 175.328 0.062 0.000 1.059 77 H CA 0.707 56.770 56.048 0.026 0.000 1.363 77 H CB 0.299 30.002 29.762 -0.097 0.000 1.410 77 H HN -0.092 nan 8.280 nan 0.000 0.528 78 M N 1.923 121.556 119.600 0.054 0.000 2.220 78 M HA 0.125 4.613 4.480 0.013 0.000 0.343 78 M C -0.618 175.722 176.300 0.067 0.000 1.470 78 M CA 0.654 56.027 55.300 0.123 0.000 1.161 78 M CB 0.326 32.956 32.600 0.051 0.000 1.737 78 M HN 0.161 nan 8.290 nan 0.000 0.464 79 K N 3.238 123.673 120.400 0.058 0.000 2.687 79 K HA 0.335 4.663 4.320 0.013 0.000 0.197 79 K C -0.861 175.596 176.600 -0.239 0.000 1.049 79 K CA -0.352 55.910 56.287 -0.042 0.000 1.030 79 K CB 1.317 33.817 32.500 -0.000 0.000 1.261 79 K HN 0.574 nan 8.250 nan 0.000 0.565 80 H N 0.892 119.707 119.070 -0.426 0.000 3.038 80 H HA 0.119 4.682 4.556 0.012 0.000 0.362 80 H C -0.033 175.132 175.328 -0.271 0.000 1.167 80 H CA -0.307 55.412 56.048 -0.549 0.000 1.197 80 H CB 1.723 30.799 29.762 -1.142 0.000 1.840 80 H HN 0.400 nan 8.280 nan 0.000 0.540 81 E N 2.003 121.901 120.200 -0.503 0.000 2.153 81 E HA -0.149 4.209 4.350 0.013 0.000 0.194 81 E C 0.238 176.792 176.600 -0.076 0.000 0.988 81 E CA 1.213 57.465 56.400 -0.246 0.000 0.811 81 E CB 0.183 29.713 29.700 -0.284 0.000 0.746 81 E HN 0.499 nan 8.360 nan 0.000 0.466 82 N N -0.192 118.584 118.700 0.126 0.000 2.251 82 N HA 0.084 4.832 4.740 0.013 0.000 0.217 82 N C -1.198 174.344 175.510 0.053 0.000 1.124 82 N CA -0.214 52.882 53.050 0.076 0.000 0.843 82 N CB 1.261 39.775 38.487 0.046 0.000 1.024 82 N HN -0.165 nan 8.380 nan 0.000 0.501 83 V N 1.026 120.994 119.914 0.090 0.000 2.760 83 V HA 0.298 4.426 4.120 0.013 0.000 0.309 83 V C -0.334 175.834 176.094 0.123 0.000 1.077 83 V CA -1.099 61.269 62.300 0.113 0.000 0.910 83 V CB 2.333 34.245 31.823 0.149 0.000 1.008 83 V HN 0.003 nan 8.190 nan 0.000 0.424 84 I N 3.612 124.283 120.570 0.168 0.000 2.683 84 I HA 0.517 4.695 4.170 0.013 0.000 0.286 84 I C 0.789 176.979 176.117 0.122 0.000 1.175 84 I CA 1.190 62.575 61.300 0.142 0.000 1.429 84 I CB 0.467 38.549 38.000 0.137 0.000 1.371 84 I HN 0.776 nan 8.210 nan 0.000 0.569 85 G N 6.417 115.277 108.800 0.099 0.000 2.788 85 G HA2 0.573 4.540 3.960 0.013 0.000 0.293 85 G HA3 0.573 4.540 3.960 0.013 0.000 0.293 85 G C -1.666 173.261 174.900 0.045 0.000 1.305 85 G CA -0.816 44.325 45.100 0.069 0.000 1.005 85 G HN 0.534 nan 8.290 nan 0.000 0.496 86 L N 0.438 121.700 121.223 0.064 0.000 2.264 86 L HA 0.473 4.821 4.340 0.013 0.000 0.289 86 L C 0.929 177.873 176.870 0.123 0.000 1.044 86 L CA -0.372 54.490 54.840 0.036 0.000 0.807 86 L CB 1.257 43.328 42.059 0.020 0.000 1.192 86 L HN 0.520 nan 8.230 nan 0.000 0.425 87 L N 2.449 123.683 121.223 0.018 0.000 2.249 87 L HA 0.238 4.586 4.340 0.013 0.000 0.207 87 L C -0.091 176.895 176.870 0.193 0.000 1.090 87 L CA 0.486 55.372 54.840 0.076 0.000 0.802 87 L CB 0.084 42.104 42.059 -0.065 0.000 0.947 87 L HN 0.640 nan 8.230 nan 0.000 0.453 88 D N -1.943 118.414 120.400 -0.071 0.000 2.663 88 D HA 0.400 5.048 4.640 0.013 0.000 0.233 88 D C -1.674 174.321 176.300 -0.508 0.000 1.240 88 D CA -0.197 53.678 54.000 -0.209 0.000 0.774 88 D CB 2.591 43.512 40.800 0.203 0.000 1.443 88 D HN -0.282 nan 8.370 nan 0.000 0.441 89 V N 3.066 122.633 119.914 -0.579 0.000 2.808 89 V HA 0.905 5.033 4.120 0.013 0.000 0.308 89 V C -1.653 174.425 176.094 -0.025 0.000 1.099 89 V CA -0.482 61.591 62.300 -0.379 0.000 0.920 89 V CB 1.289 32.839 31.823 -0.456 0.000 1.014 89 V HN 0.545 nan 8.190 nan 0.000 0.425 90 F N 2.533 122.513 119.950 0.051 0.000 2.662 90 F HA 0.915 5.450 4.527 0.013 0.000 0.312 90 F C -0.771 175.213 175.800 0.308 0.000 1.113 90 F CA -0.611 57.494 58.000 0.176 0.000 0.951 90 F CB 1.785 40.907 39.000 0.204 0.000 1.344 90 F HN 0.578 nan 8.300 nan 0.000 0.462 91 T N 1.172 116.106 114.554 0.634 0.000 2.933 91 T HA 0.490 4.848 4.350 0.013 0.000 0.305 91 T C -2.414 172.460 174.700 0.290 0.000 1.092 91 T CA -1.772 60.660 62.100 0.553 0.000 1.008 91 T CB 1.947 71.163 68.868 0.579 0.000 1.102 91 T HN 0.564 nan 8.240 nan 0.000 0.469 92 P HA 0.193 nan 4.420 nan 0.000 0.237 92 P C 0.395 177.525 177.300 -0.283 0.000 1.178 92 P CA 0.043 62.758 63.100 -0.641 0.000 0.766 92 P CB -0.202 31.244 31.700 -0.422 0.000 0.876 93 A N 0.909 123.748 122.820 0.031 0.000 2.498 93 A HA 0.108 4.436 4.320 0.013 0.000 0.239 93 A C 1.211 178.849 177.584 0.091 0.000 1.068 93 A CA -0.060 52.040 52.037 0.105 0.000 0.766 93 A CB 0.030 19.203 19.000 0.287 0.000 1.003 93 A HN 0.070 nan 8.150 nan 0.000 0.497 94 R N 0.443 120.979 120.500 0.060 0.000 2.362 94 R HA 0.158 4.505 4.340 0.013 0.000 0.227 94 R C 0.023 176.380 176.300 0.094 0.000 0.905 94 R CA 0.826 56.968 56.100 0.070 0.000 1.067 94 R CB 0.158 30.477 30.300 0.032 0.000 1.078 94 R HN 0.845 nan 8.270 nan 0.000 0.516 95 S N -1.392 114.342 115.700 0.057 0.000 2.615 95 S HA 0.146 4.624 4.470 0.013 0.000 0.269 95 S C 0.225 174.611 174.600 -0.357 0.000 1.161 95 S CA -0.916 57.258 58.200 -0.043 0.000 0.817 95 S CB 1.144 64.319 63.200 -0.042 0.000 1.131 95 S HN -0.018 nan 8.310 nan 0.000 0.467 96 L N 1.565 122.403 121.223 -0.643 0.000 2.079 96 L HA -0.029 4.319 4.340 0.013 0.000 0.210 96 L C 2.533 179.220 176.870 -0.304 0.000 1.081 96 L CA 2.313 56.654 54.840 -0.831 0.000 0.752 96 L CB -1.067 40.651 42.059 -0.568 0.000 0.896 96 L HN 0.855 nan 8.230 nan 0.000 0.433 97 E N -0.402 119.690 120.200 -0.179 0.000 2.110 97 E HA -0.297 4.061 4.350 0.013 0.000 0.193 97 E C 1.947 178.520 176.600 -0.045 0.000 0.988 97 E CA 1.542 57.888 56.400 -0.090 0.000 0.804 97 E CB -0.657 29.004 29.700 -0.064 0.000 0.745 97 E HN 0.744 nan 8.360 nan 0.000 0.458 98 E N -0.050 120.133 120.200 -0.029 0.000 2.358 98 E HA -0.062 4.295 4.350 0.013 0.000 0.195 98 E C -0.211 176.445 176.600 0.093 0.000 1.010 98 E CA -0.365 56.047 56.400 0.020 0.000 0.856 98 E CB -0.004 29.709 29.700 0.022 0.000 0.795 98 E HN 0.026 nan 8.360 nan 0.000 0.504 99 F N 1.574 121.465 119.950 -0.098 0.000 2.557 99 F HA 0.061 4.596 4.527 0.013 0.000 0.384 99 F C 0.579 176.439 175.800 0.100 0.000 1.057 99 F CA 0.416 58.412 58.000 -0.006 0.000 1.169 99 F CB 0.427 39.348 39.000 -0.132 0.000 1.070 99 F HN -0.116 nan 8.300 nan 0.000 0.554 100 N N 2.329 120.932 118.700 -0.162 0.000 1.986 100 N HA 0.071 4.819 4.740 0.013 0.000 0.227 100 N C -1.670 173.664 175.510 -0.294 0.000 1.387 100 N CA -0.027 52.906 53.050 -0.194 0.000 0.810 100 N CB 0.437 38.882 38.487 -0.070 0.000 1.140 100 N HN 0.442 nan 8.380 nan 0.000 0.504 101 D N -0.070 120.183 120.400 -0.244 0.000 2.738 101 D HA 0.425 5.073 4.640 0.013 0.000 0.237 101 D C -1.020 175.210 176.300 -0.116 0.000 1.123 101 D CA -0.288 53.560 54.000 -0.254 0.000 0.856 101 D CB 2.830 43.546 40.800 -0.139 0.000 1.552 101 D HN -0.249 nan 8.370 nan 0.000 0.480 102 V N 2.617 122.348 119.914 -0.305 0.000 2.531 102 V HA 0.390 4.518 4.120 0.013 0.000 0.301 102 V C -1.150 174.668 176.094 -0.460 0.000 1.034 102 V CA -0.722 61.486 62.300 -0.153 0.000 0.865 102 V CB 1.260 33.032 31.823 -0.085 0.000 0.995 102 V HN 0.396 nan 8.190 nan 0.000 0.424 103 Y N 4.701 124.698 120.300 -0.505 0.000 2.364 103 Y HA 0.707 5.265 4.550 0.013 0.000 0.340 103 Y C -0.098 175.379 175.900 -0.706 0.000 0.975 103 Y CA -0.791 56.850 58.100 -0.766 0.000 1.089 103 Y CB 1.725 39.342 38.460 -1.405 0.000 1.192 103 Y HN 0.424 nan 8.280 nan 0.000 0.454 104 L N 4.232 125.251 121.223 -0.340 0.000 2.322 104 L HA 0.739 5.086 4.340 0.013 0.000 0.281 104 L C -0.965 175.779 176.870 -0.210 0.000 1.014 104 L CA -1.086 53.591 54.840 -0.271 0.000 0.815 104 L CB 1.618 43.558 42.059 -0.198 0.000 1.247 104 L HN 0.304 nan 8.230 nan 0.000 0.421 105 V N 1.452 121.245 119.914 -0.201 0.000 2.448 105 V HA 0.676 4.804 4.120 0.013 0.000 0.295 105 V C 0.170 176.200 176.094 -0.106 0.000 1.025 105 V CA -0.394 61.821 62.300 -0.142 0.000 0.859 105 V CB 1.755 33.498 31.823 -0.133 0.000 0.988 105 V HN 0.935 nan 8.190 nan 0.000 0.431 106 T N 0.256 114.762 114.554 -0.079 0.000 2.864 106 T HA 0.509 4.867 4.350 0.013 0.000 0.289 106 T C -0.334 174.325 174.700 -0.069 0.000 1.082 106 T CA -0.811 61.244 62.100 -0.076 0.000 1.009 106 T CB 1.421 70.275 68.868 -0.023 0.000 1.234 106 T HN 0.549 nan 8.240 nan 0.000 0.526 107 H N 0.320 119.397 119.070 0.011 0.000 2.972 107 H HA 0.197 4.760 4.556 0.012 0.000 0.343 107 H C -0.180 175.146 175.328 -0.004 0.000 1.054 107 H CA -0.149 55.905 56.048 0.010 0.000 1.412 107 H CB 0.609 30.374 29.762 0.005 0.000 1.385 107 H HN 0.429 nan 8.280 nan 0.000 0.600 108 L N 4.590 125.899 121.223 0.143 0.000 2.290 108 L HA 0.129 4.477 4.340 0.013 0.000 0.284 108 L C -0.174 176.726 176.870 0.050 0.000 1.078 108 L CA -0.161 54.721 54.840 0.069 0.000 0.815 108 L CB 0.351 42.454 42.059 0.074 0.000 1.162 108 L HN 0.457 nan 8.230 nan 0.000 0.435 109 M N 3.002 122.600 119.600 -0.003 0.000 2.494 109 M HA 0.367 4.855 4.480 0.013 0.000 0.300 109 M C 1.267 177.558 176.300 -0.015 0.000 1.189 109 M CA -0.082 55.205 55.300 -0.022 0.000 0.982 109 M CB 0.700 33.266 32.600 -0.057 0.000 1.534 109 M HN 0.673 nan 8.290 nan 0.000 0.488 110 G N 0.192 108.985 108.800 -0.012 0.000 2.441 110 G HA2 0.422 4.390 3.960 0.013 0.000 0.212 110 G HA3 0.422 4.390 3.960 0.013 0.000 0.212 110 G C 0.130 175.034 174.900 0.006 0.000 1.164 110 G CA 0.762 45.864 45.100 0.003 0.000 0.811 110 G HN 0.858 nan 8.290 nan 0.000 0.535 111 A N -0.195 122.623 122.820 -0.004 0.000 2.586 111 A HA 0.536 4.864 4.320 0.013 0.000 0.291 111 A C -1.783 175.800 177.584 -0.002 0.000 1.062 111 A CA -0.190 51.853 52.037 0.011 0.000 0.666 111 A CB 0.683 19.691 19.000 0.013 0.000 1.281 111 A HN 0.245 nan 8.150 nan 0.000 0.421 112 D N -0.155 120.260 120.400 0.024 0.000 2.340 112 D HA 0.408 5.056 4.640 0.013 0.000 0.251 112 D C 0.880 177.174 176.300 -0.010 0.000 1.080 112 D CA -0.607 53.398 54.000 0.007 0.000 0.971 112 D CB 0.679 41.512 40.800 0.055 0.000 1.137 112 D HN 0.380 nan 8.370 nan 0.000 0.475 113 L N 1.195 122.395 121.223 -0.038 0.000 2.079 113 L HA -0.131 4.217 4.340 0.013 0.000 0.210 113 L C 1.730 178.585 176.870 -0.025 0.000 1.081 113 L CA 1.813 56.626 54.840 -0.044 0.000 0.752 113 L CB -1.165 40.849 42.059 -0.076 0.000 0.896 113 L HN 0.618 nan 8.230 nan 0.000 0.433 114 N N 0.232 118.919 118.700 -0.021 0.000 2.028 114 N HA -0.253 4.495 4.740 0.013 0.000 0.194 114 N C 1.516 177.037 175.510 0.019 0.000 1.050 114 N CA 1.816 54.867 53.050 0.002 0.000 0.848 114 N CB -0.335 38.153 38.487 0.002 0.000 1.038 114 N HN 0.611 nan 8.380 nan 0.000 0.423 115 N N -0.003 118.711 118.700 0.023 0.000 2.453 115 N HA -0.077 4.670 4.740 0.013 0.000 0.183 115 N C 1.455 176.976 175.510 0.019 0.000 1.041 115 N CA 0.961 54.027 53.050 0.026 0.000 0.900 115 N CB -0.404 38.104 38.487 0.034 0.000 0.961 115 N HN 0.459 nan 8.380 nan 0.000 0.443 116 I N -0.145 120.430 120.570 0.009 0.000 2.296 116 I HA -0.110 4.068 4.170 0.013 0.000 0.242 116 I C 1.793 177.910 176.117 0.000 0.000 1.087 116 I CA 0.909 62.209 61.300 -0.000 0.000 1.393 116 I CB -0.048 37.945 38.000 -0.013 0.000 1.093 116 I HN 0.206 nan 8.210 nan 0.000 0.421 117 V N -2.224 117.691 119.914 0.003 0.000 3.647 117 V HA 0.161 4.289 4.120 0.013 0.000 0.279 117 V C 0.992 177.100 176.094 0.024 0.000 1.314 117 V CA -0.289 62.016 62.300 0.009 0.000 1.125 117 V CB -0.771 31.057 31.823 0.007 0.000 0.907 117 V HN 0.125 nan 8.190 nan 0.000 0.434 118 K N 0.370 120.788 120.400 0.031 0.000 2.504 118 K HA 0.053 4.381 4.320 0.013 0.000 0.278 118 K C 0.701 177.326 176.600 0.042 0.000 1.025 118 K CA 0.902 57.217 56.287 0.047 0.000 1.093 118 K CB -0.073 32.458 32.500 0.051 0.000 0.873 118 K HN 0.736 nan 8.250 nan 0.000 0.483 119 C N 1.631 120.958 119.300 0.045 0.000 4.400 119 C HA -0.187 4.281 4.460 0.013 0.000 0.275 119 C C 0.016 175.021 174.990 0.026 0.000 1.391 119 C CA 0.458 59.497 59.018 0.034 0.000 1.816 119 C CB -2.608 25.153 27.740 0.035 0.000 1.404 119 C HN 0.810 nan 8.230 nan 0.000 0.754 120 Q N -0.184 119.632 119.800 0.026 0.000 2.353 120 Q HA 0.497 4.845 4.340 0.013 0.000 0.268 120 Q C -0.298 175.718 176.000 0.028 0.000 1.045 120 Q CA -0.410 55.407 55.803 0.024 0.000 0.811 120 Q CB 1.947 30.697 28.738 0.020 0.000 1.305 120 Q HN 0.460 nan 8.270 nan 0.000 0.447 121 K N 2.781 123.199 120.400 0.031 0.000 2.234 121 K HA 0.322 4.650 4.320 0.013 0.000 0.282 121 K C -1.108 175.523 176.600 0.052 0.000 1.039 121 K CA -0.423 55.888 56.287 0.040 0.000 0.928 121 K CB 0.522 33.044 32.500 0.037 0.000 1.039 121 K HN 0.361 nan 8.250 nan 0.000 0.470 122 L N 2.779 124.042 121.223 0.067 0.000 2.375 122 L HA 0.304 4.652 4.340 0.013 0.000 0.268 122 L C 0.612 177.558 176.870 0.127 0.000 1.058 122 L CA -0.295 54.605 54.840 0.100 0.000 0.803 122 L CB 1.350 43.476 42.059 0.111 0.000 1.212 122 L HN 0.845 nan 8.230 nan 0.000 0.451 123 T N -3.187 111.475 114.554 0.179 0.000 2.898 123 T HA 0.075 4.433 4.350 0.013 0.000 0.301 123 T C 0.798 175.581 174.700 0.138 0.000 1.049 123 T CA -0.319 61.868 62.100 0.145 0.000 1.095 123 T CB 0.579 69.528 68.868 0.135 0.000 0.976 123 T HN 0.650 nan 8.240 nan 0.000 0.539 124 D N 0.743 121.205 120.400 0.104 0.000 2.123 124 D HA -0.125 4.522 4.640 0.013 0.000 0.196 124 D C 1.436 177.796 176.300 0.099 0.000 0.992 124 D CA 1.385 55.463 54.000 0.131 0.000 0.833 124 D CB -0.189 40.687 40.800 0.127 0.000 0.954 124 D HN 0.654 nan 8.370 nan 0.000 0.455 125 D N -0.869 119.543 120.400 0.019 0.000 2.123 125 D HA -0.163 4.485 4.640 0.013 0.000 0.196 125 D C 1.948 178.264 176.300 0.027 0.000 0.992 125 D CA 0.976 54.960 54.000 -0.028 0.000 0.833 125 D CB -0.339 40.368 40.800 -0.155 0.000 0.954 125 D HN 0.447 nan 8.370 nan 0.000 0.455 126 H N -0.143 119.005 119.070 0.130 0.000 2.389 126 H HA 0.007 4.570 4.556 0.013 0.000 0.299 126 H C 2.362 177.781 175.328 0.152 0.000 1.081 126 H CA 0.554 56.693 56.048 0.152 0.000 1.345 126 H CB -0.330 29.499 29.762 0.112 0.000 1.393 126 H HN 0.030 nan 8.280 nan 0.000 0.520 127 V N 1.341 121.407 119.914 0.253 0.000 2.295 127 V HA -0.276 3.852 4.120 0.013 0.000 0.246 127 V C 2.462 178.701 176.094 0.242 0.000 1.049 127 V CA 1.704 64.136 62.300 0.221 0.000 1.024 127 V CB -0.582 31.376 31.823 0.226 0.000 0.648 127 V HN 0.381 nan 8.190 nan 0.000 0.447 128 Q N -1.027 118.874 119.800 0.168 0.000 2.096 128 Q HA -0.278 4.070 4.340 0.013 0.000 0.208 128 Q C 2.176 178.299 176.000 0.204 0.000 0.993 128 Q CA 2.441 58.290 55.803 0.076 0.000 0.862 128 Q CB -0.350 28.341 28.738 -0.079 0.000 0.915 128 Q HN 0.648 nan 8.270 nan 0.000 0.416 129 F N 0.687 120.563 119.950 -0.124 0.000 2.163 129 F HA -0.093 4.441 4.527 0.012 0.000 0.297 129 F C 1.711 177.430 175.800 -0.135 0.000 1.094 129 F CA 1.034 58.779 58.000 -0.425 0.000 1.290 129 F CB -0.163 38.630 39.000 -0.345 0.000 1.017 129 F HN -0.032 nan 8.300 nan 0.000 0.483 130 L N -0.397 120.762 121.223 -0.107 0.000 2.027 130 L HA -0.224 4.124 4.340 0.013 0.000 0.206 130 L C 2.416 179.195 176.870 -0.152 0.000 1.074 130 L CA 0.725 55.449 54.840 -0.194 0.000 0.745 130 L CB -0.641 41.388 42.059 -0.049 0.000 0.898 130 L HN 0.081 nan 8.230 nan 0.000 0.433 131 I N -1.011 119.567 120.570 0.014 0.000 2.315 131 I HA -0.294 3.884 4.170 0.013 0.000 0.248 131 I C 2.485 178.523 176.117 -0.132 0.000 1.117 131 I CA 1.419 62.745 61.300 0.043 0.000 1.404 131 I CB -1.161 37.011 38.000 0.288 0.000 1.071 131 I HN 0.265 nan 8.210 nan 0.000 0.419 132 Y N 2.376 122.500 120.300 -0.294 0.000 2.128 132 Y HA -0.302 4.255 4.550 0.012 0.000 0.284 132 Y C 2.712 178.365 175.900 -0.413 0.000 1.154 132 Y CA 1.986 59.724 58.100 -0.604 0.000 1.149 132 Y CB -0.413 37.803 38.460 -0.408 0.000 0.976 132 Y HN 0.237 nan 8.280 nan 0.000 0.505 133 Q N -0.098 119.416 119.800 -0.475 0.000 2.084 133 Q HA -0.175 4.173 4.340 0.013 0.000 0.202 133 Q C 2.362 178.130 176.000 -0.387 0.000 0.978 133 Q CA 2.119 57.641 55.803 -0.469 0.000 0.844 133 Q CB -0.236 28.227 28.738 -0.458 0.000 0.898 133 Q HN 0.573 nan 8.270 nan 0.000 0.426 134 I N 0.616 120.989 120.570 -0.329 0.000 2.142 134 I HA -0.313 3.865 4.170 0.013 0.000 0.240 134 I C 2.203 178.140 176.117 -0.300 0.000 1.078 134 I CA 1.183 62.318 61.300 -0.275 0.000 1.343 134 I CB -0.299 37.570 38.000 -0.218 0.000 1.046 134 I HN 0.195 nan 8.210 nan 0.000 0.405 135 L N 0.155 121.174 121.223 -0.341 0.000 2.083 135 L HA -0.226 4.121 4.340 0.013 0.000 0.209 135 L C 2.780 179.436 176.870 -0.358 0.000 1.083 135 L CA 1.315 55.955 54.840 -0.333 0.000 0.752 135 L CB -0.574 41.259 42.059 -0.376 0.000 0.899 135 L HN 0.233 nan 8.230 nan 0.000 0.433 136 R N 0.183 120.394 120.500 -0.482 0.000 2.073 136 R HA -0.138 4.210 4.340 0.013 0.000 0.234 136 R C 2.288 178.421 176.300 -0.278 0.000 1.134 136 R CA 1.507 57.389 56.100 -0.365 0.000 0.952 136 R CB -0.485 29.527 30.300 -0.480 0.000 0.850 136 R HN 0.375 nan 8.270 nan 0.000 0.433 137 G N 0.904 109.519 108.800 -0.308 0.000 2.418 137 G HA2 -0.230 3.738 3.960 0.013 0.000 0.217 137 G HA3 -0.230 3.738 3.960 0.013 0.000 0.217 137 G C 1.460 176.170 174.900 -0.317 0.000 1.158 137 G CA 0.584 45.439 45.100 -0.409 0.000 0.771 137 G HN 0.233 nan 8.290 nan 0.000 0.545 138 L N 0.113 121.147 121.223 -0.314 0.000 2.093 138 L HA -0.047 4.301 4.340 0.013 0.000 0.208 138 L C 2.840 179.458 176.870 -0.420 0.000 1.085 138 L CA 1.426 56.004 54.840 -0.437 0.000 0.755 138 L CB -0.323 41.456 42.059 -0.465 0.000 0.904 138 L HN 0.249 nan 8.230 nan 0.000 0.435 139 K N -0.233 120.031 120.400 -0.227 0.000 2.032 139 K HA -0.286 4.041 4.320 0.013 0.000 0.209 139 K C 2.283 178.864 176.600 -0.032 0.000 1.048 139 K CA 1.952 58.192 56.287 -0.078 0.000 0.927 139 K CB -0.337 32.147 32.500 -0.028 0.000 0.712 139 K HN 0.167 nan 8.250 nan 0.000 0.441 140 Y N 1.348 121.519 120.300 -0.216 0.000 2.114 140 Y HA -0.225 4.332 4.550 0.011 0.000 0.284 140 Y C 1.958 177.813 175.900 -0.075 0.000 1.143 140 Y CA 1.962 59.956 58.100 -0.176 0.000 1.135 140 Y CB -0.241 37.938 38.460 -0.468 0.000 0.980 140 Y HN 0.020 nan 8.280 nan 0.000 0.499 141 I N -0.340 120.237 120.570 0.011 0.000 2.163 141 I HA -0.400 3.778 4.170 0.013 0.000 0.243 141 I C 2.293 178.462 176.117 0.087 0.000 1.085 141 I CA 2.027 63.363 61.300 0.059 0.000 1.347 141 I CB -0.640 37.468 38.000 0.180 0.000 1.044 141 I HN 0.365 nan 8.210 nan 0.000 0.408 142 H N -0.231 118.849 119.070 0.017 0.000 2.421 142 H HA -0.134 4.430 4.556 0.012 0.000 0.298 142 H C 2.481 177.806 175.328 -0.005 0.000 1.087 142 H CA 1.174 57.235 56.048 0.022 0.000 1.330 142 H CB 0.011 29.793 29.762 0.034 0.000 1.388 142 H HN 0.405 nan 8.280 nan 0.000 0.526 143 S N 0.557 116.300 115.700 0.073 0.000 2.447 143 S HA -0.035 4.443 4.470 0.013 0.000 0.233 143 S C 1.989 176.584 174.600 -0.008 0.000 1.006 143 S CA 0.624 58.832 58.200 0.014 0.000 0.957 143 S CB 0.063 63.245 63.200 -0.030 0.000 0.773 143 S HN 0.410 nan 8.310 nan 0.000 0.507 144 A N 0.891 123.692 122.820 -0.032 0.000 2.345 144 A HA 0.293 4.621 4.320 0.013 0.000 0.225 144 A C 0.398 178.021 177.584 0.066 0.000 1.243 144 A CA 0.148 52.190 52.037 0.009 0.000 0.875 144 A CB -0.322 18.652 19.000 -0.044 0.000 0.929 144 A HN 0.355 nan 8.150 nan 0.000 0.502 145 D N -0.587 119.855 120.400 0.069 0.000 2.723 145 D HA -0.151 4.497 4.640 0.013 0.000 0.236 145 D C -0.361 176.002 176.300 0.105 0.000 1.138 145 D CA 1.043 55.089 54.000 0.075 0.000 0.676 145 D CB -1.275 39.555 40.800 0.051 0.000 1.069 145 D HN 0.562 nan 8.370 nan 0.000 0.430 146 I N 0.617 121.261 120.570 0.124 0.000 2.412 146 I HA 0.389 4.566 4.170 0.013 0.000 0.296 146 I C 0.813 177.076 176.117 0.244 0.000 0.987 146 I CA -0.784 60.602 61.300 0.143 0.000 1.180 146 I CB 1.601 39.632 38.000 0.052 0.000 1.340 146 I HN -0.147 nan 8.210 nan 0.000 0.455 147 I N 4.787 125.495 120.570 0.230 0.000 2.404 147 I HA 0.204 4.382 4.170 0.013 0.000 0.293 147 I C 1.117 177.406 176.117 0.288 0.000 0.992 147 I CA -0.608 60.853 61.300 0.269 0.000 1.149 147 I CB 1.729 39.856 38.000 0.212 0.000 1.315 147 I HN 0.685 nan 8.210 nan 0.000 0.446 148 H N 6.766 125.960 119.070 0.208 0.000 2.299 148 H HA -0.021 4.543 4.556 0.012 0.000 0.302 148 H C 1.005 176.378 175.328 0.076 0.000 1.078 148 H CA 2.135 58.242 56.048 0.099 0.000 1.323 148 H CB 0.456 30.154 29.762 -0.106 0.000 1.381 148 H HN 0.639 nan 8.280 nan 0.000 0.498 149 R N -0.965 119.683 120.500 0.245 0.000 3.603 149 R HA -0.190 4.158 4.340 0.013 0.000 0.479 149 R C -0.261 176.124 176.300 0.142 0.000 0.745 149 R CA 1.342 57.504 56.100 0.103 0.000 1.476 149 R CB -1.580 28.747 30.300 0.046 0.000 2.147 149 R HN 0.400 nan 8.270 nan 0.000 0.447 150 D N 0.265 120.879 120.400 0.356 0.000 2.914 150 D HA 0.247 4.894 4.640 0.013 0.000 0.349 150 D C -0.584 175.802 176.300 0.142 0.000 1.540 150 D CA -0.203 53.947 54.000 0.250 0.000 0.778 150 D CB 0.436 41.395 40.800 0.265 0.000 1.213 150 D HN 0.095 nan 8.370 nan 0.000 0.451 151 L N 1.979 123.141 121.223 -0.101 0.000 2.462 151 L HA 0.266 4.614 4.340 0.013 0.000 0.272 151 L C 0.368 177.094 176.870 -0.240 0.000 1.166 151 L CA 0.600 55.200 54.840 -0.398 0.000 0.880 151 L CB 0.380 42.201 42.059 -0.396 0.000 1.142 151 L HN 0.190 nan 8.230 nan 0.000 0.473 152 K N 2.455 122.649 120.400 -0.344 0.000 2.607 152 K HA 0.403 4.731 4.320 0.013 0.000 0.287 152 K C -2.779 173.536 176.600 -0.475 0.000 0.996 152 K CA -1.546 54.384 56.287 -0.594 0.000 0.876 152 K CB 1.251 33.440 32.500 -0.518 0.000 1.496 152 K HN -0.078 nan 8.250 nan 0.000 0.415 153 P HA -0.237 nan 4.420 nan 0.000 0.217 153 P C 1.188 178.390 177.300 -0.162 0.000 1.148 153 P CA 1.885 64.818 63.100 -0.279 0.000 0.828 153 P CB 0.067 31.642 31.700 -0.207 0.000 0.783 154 S N -2.147 113.469 115.700 -0.139 0.000 2.481 154 S HA -0.019 4.458 4.470 0.013 0.000 0.231 154 S C 1.425 176.031 174.600 0.011 0.000 0.996 154 S CA 0.691 58.872 58.200 -0.031 0.000 0.942 154 S CB -0.906 62.288 63.200 -0.011 0.000 0.768 154 S HN 0.058 nan 8.310 nan 0.000 0.520 155 N N 1.093 119.760 118.700 -0.056 0.000 2.251 155 N HA 0.374 5.122 4.740 0.013 0.000 0.217 155 N C -0.918 174.528 175.510 -0.108 0.000 1.124 155 N CA 0.088 53.114 53.050 -0.041 0.000 0.843 155 N CB 0.400 38.873 38.487 -0.025 0.000 1.024 155 N HN 0.458 nan 8.380 nan 0.000 0.501 156 L N 0.744 121.897 121.223 -0.118 0.000 2.342 156 L HA 0.646 4.994 4.340 0.013 0.000 0.276 156 L C -0.339 176.473 176.870 -0.096 0.000 0.997 156 L CA -0.800 53.960 54.840 -0.134 0.000 0.838 156 L CB 1.703 43.664 42.059 -0.163 0.000 1.224 156 L HN -0.114 nan 8.230 nan 0.000 0.416 157 A N 3.898 126.663 122.820 -0.092 0.000 2.324 157 A HA 0.916 5.244 4.320 0.013 0.000 0.330 157 A C -0.529 177.009 177.584 -0.075 0.000 1.165 157 A CA -0.481 51.510 52.037 -0.077 0.000 0.813 157 A CB 1.559 20.506 19.000 -0.088 0.000 1.197 157 A HN 0.401 nan 8.150 nan 0.000 0.484 158 V N 1.798 121.677 119.914 -0.058 0.000 3.040 158 V HA 0.524 4.652 4.120 0.013 0.000 0.312 158 V C -0.294 175.781 176.094 -0.032 0.000 1.115 158 V CA -0.849 61.419 62.300 -0.052 0.000 0.998 158 V CB 2.099 33.893 31.823 -0.048 0.000 1.042 158 V HN 1.137 nan 8.190 nan 0.000 0.433 159 N N 0.479 119.167 118.700 -0.021 0.000 2.813 159 N HA 0.357 5.104 4.740 0.013 0.000 0.320 159 N C 0.408 175.925 175.510 0.013 0.000 1.315 159 N CA -0.695 52.352 53.050 -0.005 0.000 0.871 159 N CB 0.579 39.060 38.487 -0.010 0.000 1.241 159 N HN 0.505 nan 8.380 nan 0.000 0.602 160 E N -0.857 119.354 120.200 0.018 0.000 2.204 160 E HA -0.062 4.296 4.350 0.013 0.000 0.194 160 E C -0.128 176.496 176.600 0.040 0.000 0.989 160 E CA 1.207 57.621 56.400 0.023 0.000 0.824 160 E CB -0.208 29.504 29.700 0.021 0.000 0.756 160 E HN 0.536 nan 8.360 nan 0.000 0.477 161 D N -0.558 119.877 120.400 0.059 0.000 2.370 161 D HA 0.059 4.707 4.640 0.013 0.000 0.230 161 D C 0.004 176.417 176.300 0.188 0.000 1.143 161 D CA 0.002 54.059 54.000 0.096 0.000 0.834 161 D CB 0.268 41.117 40.800 0.082 0.000 0.944 161 D HN 0.123 nan 8.370 nan 0.000 0.504 162 C N 1.324 120.715 119.300 0.152 0.000 4.392 162 C HA -0.201 4.267 4.460 0.013 0.000 0.280 162 C C 0.462 175.539 174.990 0.145 0.000 1.381 162 C CA 0.084 59.219 59.018 0.195 0.000 1.871 162 C CB -2.215 25.755 27.740 0.383 0.000 1.323 162 C HN 0.374 nan 8.230 nan 0.000 0.772 163 E N 0.291 120.554 120.200 0.104 0.000 2.316 163 E HA 0.480 4.838 4.350 0.013 0.000 0.275 163 E C -0.058 176.487 176.600 -0.091 0.000 1.029 163 E CA 0.059 56.457 56.400 -0.003 0.000 0.871 163 E CB 0.992 30.713 29.700 0.035 0.000 1.022 163 E HN 0.617 nan 8.360 nan 0.000 0.418 164 L N 2.827 123.949 121.223 -0.168 0.000 2.346 164 L HA 0.497 4.845 4.340 0.013 0.000 0.274 164 L C -1.120 175.671 176.870 -0.131 0.000 1.007 164 L CA -0.598 54.145 54.840 -0.162 0.000 0.818 164 L CB 1.074 42.996 42.059 -0.227 0.000 1.284 164 L HN 0.398 nan 8.230 nan 0.000 0.424 165 K N 5.232 125.569 120.400 -0.105 0.000 2.422 165 K HA 0.517 4.845 4.320 0.013 0.000 0.251 165 K C -1.266 175.282 176.600 -0.087 0.000 0.933 165 K CA -0.681 55.562 56.287 -0.073 0.000 0.798 165 K CB 2.530 35.008 32.500 -0.036 0.000 1.238 165 K HN 0.517 nan 8.250 nan 0.000 0.428 166 I N 4.886 125.404 120.570 -0.087 0.000 2.416 166 I HA 0.154 4.332 4.170 0.013 0.000 0.288 166 I C -0.234 175.851 176.117 -0.054 0.000 1.051 166 I CA -0.507 60.707 61.300 -0.144 0.000 1.375 166 I CB 0.208 38.068 38.000 -0.233 0.000 1.407 166 I HN 0.359 nan 8.210 nan 0.000 0.516 167 L N 2.878 124.068 121.223 -0.055 0.000 2.194 167 L HA 0.698 5.045 4.340 0.013 0.000 0.248 167 L C -0.478 176.452 176.870 0.101 0.000 1.071 167 L CA -0.996 53.888 54.840 0.073 0.000 0.901 167 L CB 0.248 42.333 42.059 0.043 0.000 1.497 167 L HN 0.338 nan 8.230 nan 0.000 0.442 168 D N 0.093 120.601 120.400 0.180 0.000 2.812 168 D HA -0.198 4.449 4.640 0.013 0.000 0.237 168 D C -0.340 175.997 176.300 0.061 0.000 1.162 168 D CA 0.838 54.924 54.000 0.144 0.000 0.740 168 D CB -1.086 39.793 40.800 0.131 0.000 1.000 168 D HN 0.376 nan 8.370 nan 0.000 0.416 175 T N -1.179 113.443 114.554 0.113 0.000 2.828 175 T HA 0.042 4.399 4.350 0.013 0.000 0.290 175 T C 0.851 175.592 174.700 0.069 0.000 1.019 175 T CA -0.380 61.758 62.100 0.064 0.000 1.031 175 T CB 0.877 69.769 68.868 0.040 0.000 1.001 175 T HN 0.398 nan 8.240 nan 0.000 0.531 176 D N 0.420 120.848 120.400 0.046 0.000 2.117 176 D HA -0.101 4.547 4.640 0.013 0.000 0.197 176 D C 1.660 177.986 176.300 0.043 0.000 0.987 176 D CA 1.479 55.505 54.000 0.043 0.000 0.829 176 D CB -0.386 40.424 40.800 0.017 0.000 0.961 176 D HN 0.838 nan 8.370 nan 0.000 0.460 177 D N 0.834 121.252 120.400 0.030 0.000 2.117 177 D HA -0.162 4.486 4.640 0.013 0.000 0.197 177 D C 1.878 178.187 176.300 0.015 0.000 0.987 177 D CA 1.320 55.333 54.000 0.022 0.000 0.829 177 D CB -0.054 40.756 40.800 0.016 0.000 0.961 177 D HN 0.384 nan 8.370 nan 0.000 0.460 178 E N -0.640 119.570 120.200 0.017 0.000 2.418 178 E HA -0.116 4.242 4.350 0.013 0.000 0.197 178 E C 1.330 177.887 176.600 -0.071 0.000 1.026 178 E CA 0.384 56.777 56.400 -0.011 0.000 0.862 178 E CB -0.148 29.571 29.700 0.033 0.000 0.799 178 E HN 0.339 nan 8.360 nan 0.000 0.518 179 M N 1.514 121.090 119.600 -0.039 0.000 2.431 179 M HA 0.143 4.630 4.480 0.013 0.000 0.237 179 M C 0.058 176.353 176.300 -0.008 0.000 1.130 179 M CA 0.421 55.675 55.300 -0.078 0.000 1.002 179 M CB 0.578 33.168 32.600 -0.016 0.000 1.524 179 M HN -0.109 nan 8.290 nan 0.000 0.482 180 T N 0.921 115.494 114.554 0.031 0.000 2.837 180 T HA 0.595 4.953 4.350 0.013 0.000 0.285 180 T C 0.727 175.453 174.700 0.043 0.000 0.984 180 T CA 0.475 62.628 62.100 0.088 0.000 1.049 180 T CB 1.669 70.579 68.868 0.070 0.000 0.947 180 T HN 0.644 nan 8.240 nan 0.000 0.472 181 G N 2.020 110.875 108.800 0.091 0.000 2.527 181 G HA2 -0.230 3.737 3.960 0.013 0.000 0.227 181 G HA3 -0.230 3.737 3.960 0.013 0.000 0.227 181 G C -0.751 174.249 174.900 0.167 0.000 1.291 181 G CA -0.536 44.639 45.100 0.124 0.000 0.904 181 G HN 0.761 nan 8.290 nan 0.000 0.577 182 Y N 1.765 122.124 120.300 0.098 0.000 2.632 182 Y HA 0.485 5.043 4.550 0.013 0.000 0.336 182 Y C 0.779 176.702 175.900 0.038 0.000 1.237 182 Y CA 0.036 58.279 58.100 0.237 0.000 1.595 182 Y CB -0.065 38.543 38.460 0.247 0.000 1.508 182 Y HN 1.100 nan 8.280 nan 0.000 0.480 183 V N 1.448 121.027 119.914 -0.559 0.000 2.686 183 V HA 0.724 4.852 4.120 0.013 0.000 0.306 183 V C 0.553 175.534 176.094 -1.855 0.000 1.065 183 V CA -0.348 61.376 62.300 -0.959 0.000 0.894 183 V CB 1.065 32.605 31.823 -0.472 0.000 1.004 183 V HN 0.529 nan 8.190 nan 0.000 0.424 184 A N 2.899 124.671 122.820 -1.746 0.000 2.070 184 A HA -0.067 4.260 4.320 0.013 0.000 0.220 184 A C 2.112 179.407 177.584 -0.482 0.000 1.159 184 A CA 2.329 53.670 52.037 -1.160 0.000 0.656 184 A CB -0.920 17.825 19.000 -0.425 0.000 0.800 184 A HN 1.587 nan 8.150 nan 0.000 0.453 185 T N -2.679 111.577 114.554 -0.496 0.000 2.897 185 T HA -0.174 4.184 4.350 0.013 0.000 0.271 185 T C 1.755 176.262 174.700 -0.322 0.000 1.084 185 T CA 1.593 63.464 62.100 -0.381 0.000 1.123 185 T CB -0.184 68.427 68.868 -0.428 0.000 0.865 185 T HN 0.549 nan 8.240 nan 0.000 0.496 186 R N -1.590 118.687 120.500 -0.371 0.000 2.344 186 R HA 0.167 4.515 4.340 0.013 0.000 0.209 186 R C 1.378 177.642 176.300 -0.060 0.000 0.886 186 R CA -0.215 55.736 56.100 -0.248 0.000 1.040 186 R CB 0.204 30.299 30.300 -0.341 0.000 1.114 186 R HN 0.358 nan 8.270 nan 0.000 0.547 187 W N 0.119 121.319 121.300 -0.167 0.000 2.468 187 W HA -0.081 4.587 4.660 0.013 0.000 0.262 187 W C 0.572 176.865 176.519 -0.376 0.000 1.241 187 W CA 0.606 57.760 57.345 -0.318 0.000 1.232 187 W CB -0.428 28.708 29.460 -0.540 0.000 1.124 187 W HN 0.155 nan 8.180 nan 0.000 0.597 188 Y N -0.415 120.037 120.300 0.252 0.000 2.467 188 Y HA 0.241 4.799 4.550 0.013 0.000 0.250 188 Y C 1.191 177.246 175.900 0.257 0.000 1.155 188 Y CA -0.389 57.855 58.100 0.239 0.000 1.249 188 Y CB -0.245 38.286 38.460 0.120 0.000 1.146 188 Y HN -0.425 nan 8.280 nan 0.000 0.524 189 R N 1.438 122.077 120.500 0.233 0.000 2.390 189 R HA 0.495 4.843 4.340 0.013 0.000 0.291 189 R C 0.262 176.511 176.300 -0.086 0.000 1.070 189 R CA -0.258 55.881 56.100 0.065 0.000 1.014 189 R CB 0.853 31.109 30.300 -0.074 0.000 1.007 189 R HN 0.164 nan 8.270 nan 0.000 0.466 190 A N 5.199 127.855 122.820 -0.273 0.000 2.498 190 A HA 0.179 4.507 4.320 0.013 0.000 0.239 190 A C -1.201 175.898 177.584 -0.809 0.000 1.068 190 A CA -1.077 50.434 52.037 -0.877 0.000 0.766 190 A CB 0.048 18.738 19.000 -0.516 0.000 1.003 190 A HN 0.470 nan 8.150 nan 0.000 0.497 191 P HA -0.218 nan 4.420 nan 0.000 0.218 191 P C 1.136 177.723 177.300 -1.189 0.000 1.148 191 P CA 1.625 64.123 63.100 -1.003 0.000 0.822 191 P CB 0.028 31.102 31.700 -1.043 0.000 0.784 192 E N 0.144 119.803 120.200 -0.902 0.000 2.204 192 E HA -0.155 4.202 4.350 0.013 0.000 0.195 192 E C 2.115 178.529 176.600 -0.311 0.000 0.990 192 E CA 0.880 56.967 56.400 -0.521 0.000 0.821 192 E CB -1.091 28.612 29.700 0.005 0.000 0.750 192 E HN 0.311 nan 8.360 nan 0.000 0.477 193 I N -0.041 120.330 120.570 -0.331 0.000 2.494 193 I HA -0.066 4.112 4.170 0.013 0.000 0.250 193 I C 2.740 178.728 176.117 -0.216 0.000 1.112 193 I CA 0.347 61.505 61.300 -0.236 0.000 1.438 193 I CB 0.021 37.771 38.000 -0.417 0.000 1.111 193 I HN 0.033 nan 8.210 nan 0.000 0.431 194 M N 0.327 119.746 119.600 -0.301 0.000 2.149 194 M HA -0.200 4.288 4.480 0.013 0.000 0.261 194 M C 1.230 177.456 176.300 -0.124 0.000 1.064 194 M CA 1.949 57.123 55.300 -0.211 0.000 1.102 194 M CB 0.064 32.495 32.600 -0.282 0.000 1.369 194 M HN 0.246 nan 8.290 nan 0.000 0.408 195 L N -0.369 120.666 121.223 -0.312 0.000 2.808 195 L HA 0.187 4.534 4.340 0.013 0.000 0.246 195 L C 0.021 176.831 176.870 -0.100 0.000 1.153 195 L CA -0.342 54.359 54.840 -0.231 0.000 0.956 195 L CB -0.080 41.730 42.059 -0.415 0.000 1.270 195 L HN 0.319 nan 8.230 nan 0.000 0.528 196 N N -0.076 118.575 118.700 -0.081 0.000 2.725 196 N HA -0.233 4.514 4.740 0.013 0.000 0.251 196 N C 0.399 176.012 175.510 0.172 0.000 1.031 196 N CA 0.617 53.698 53.050 0.052 0.000 0.720 196 N CB -0.915 37.601 38.487 0.049 0.000 0.930 196 N HN 0.455 nan 8.380 nan 0.000 0.543 197 W N 0.073 121.372 121.300 -0.001 0.000 2.436 197 W HA 0.115 4.782 4.660 0.013 0.000 0.284 197 W C 1.752 178.247 176.519 -0.041 0.000 1.225 197 W CA 0.837 58.171 57.345 -0.018 0.000 1.271 197 W CB -0.143 29.306 29.460 -0.019 0.000 1.114 197 W HN 0.407 nan 8.180 nan 0.000 0.559 198 M N -2.825 116.890 119.600 0.192 0.000 3.012 198 M HA 0.280 4.768 4.480 0.013 0.000 0.272 198 M C -0.980 175.308 176.300 -0.020 0.000 1.187 198 M CA -0.862 54.463 55.300 0.043 0.000 0.813 198 M CB 1.668 34.337 32.600 0.115 0.000 1.626 198 M HN -0.322 nan 8.290 nan 0.000 0.507 199 H N 2.247 121.316 119.070 -0.002 0.000 2.975 199 H HA 0.271 4.835 4.556 0.013 0.000 0.303 199 H C -1.141 174.139 175.328 -0.080 0.000 1.023 199 H CA 0.682 56.648 56.048 -0.137 0.000 1.473 199 H CB -0.291 29.395 29.762 -0.127 0.000 1.498 199 H HN 0.576 nan 8.280 nan 0.000 0.549 200 Y N 1.696 122.080 120.300 0.140 0.000 2.480 200 Y HA 0.322 4.879 4.550 0.012 0.000 0.323 200 Y C 0.589 176.521 175.900 0.055 0.000 1.267 200 Y CA -1.348 56.798 58.100 0.077 0.000 1.336 200 Y CB 0.631 39.115 38.460 0.041 0.000 1.361 200 Y HN 0.550 nan 8.280 nan 0.000 0.518 201 N N -0.636 118.248 118.700 0.306 0.000 2.966 201 N HA 0.175 4.923 4.740 0.013 0.000 0.314 201 N C 0.080 175.661 175.510 0.118 0.000 1.397 201 N CA -0.713 52.431 53.050 0.157 0.000 0.776 201 N CB 1.088 39.624 38.487 0.081 0.000 1.576 201 N HN 0.857 nan 8.380 nan 0.000 0.592 202 Q N -0.681 119.093 119.800 -0.044 0.000 2.181 202 Q HA -0.115 4.232 4.340 0.013 0.000 0.205 202 Q C 1.258 177.155 176.000 -0.172 0.000 0.980 202 Q CA 2.434 58.062 55.803 -0.292 0.000 0.862 202 Q CB -0.404 27.922 28.738 -0.686 0.000 0.905 202 Q HN 0.881 nan 8.270 nan 0.000 0.429 203 T N -2.016 112.528 114.554 -0.015 0.000 3.163 203 T HA -0.014 4.344 4.350 0.013 0.000 0.260 203 T C 1.800 176.588 174.700 0.146 0.000 1.156 203 T CA 0.655 62.812 62.100 0.095 0.000 1.072 203 T CB -0.470 68.470 68.868 0.120 0.000 0.937 203 T HN 0.249 nan 8.240 nan 0.000 0.528 204 V N 0.173 120.147 119.914 0.100 0.000 2.392 204 V HA -0.181 3.946 4.120 0.013 0.000 0.249 204 V C 2.071 178.256 176.094 0.152 0.000 1.059 204 V CA 2.004 64.348 62.300 0.073 0.000 1.051 204 V CB -0.808 30.956 31.823 -0.100 0.000 0.658 204 V HN 0.283 nan 8.190 nan 0.000 0.455 205 D N 0.479 120.980 120.400 0.168 0.000 2.178 205 D HA -0.040 4.608 4.640 0.013 0.000 0.202 205 D C 2.189 178.595 176.300 0.177 0.000 0.974 205 D CA 1.322 55.432 54.000 0.183 0.000 0.841 205 D CB -0.095 40.872 40.800 0.278 0.000 0.953 205 D HN 0.439 nan 8.370 nan 0.000 0.478 206 I N 0.247 120.945 120.570 0.214 0.000 2.353 206 I HA -0.191 3.987 4.170 0.013 0.000 0.248 206 I C 2.380 178.608 176.117 0.185 0.000 1.119 206 I CA 0.565 61.968 61.300 0.173 0.000 1.417 206 I CB -0.976 37.128 38.000 0.174 0.000 1.078 206 I HN 0.255 nan 8.210 nan 0.000 0.421 207 W N 2.353 123.702 121.300 0.081 0.000 2.318 207 W HA -0.279 4.388 4.660 0.012 0.000 0.313 207 W C 2.547 179.136 176.519 0.116 0.000 1.221 207 W CA 2.136 59.540 57.345 0.098 0.000 1.266 207 W CB -0.332 29.171 29.460 0.073 0.000 1.150 207 W HN 0.114 nan 8.180 nan 0.000 0.496 208 S N 0.658 116.544 115.700 0.311 0.000 2.370 208 S HA -0.195 4.283 4.470 0.013 0.000 0.226 208 S C 1.833 176.488 174.600 0.092 0.000 1.033 208 S CA 1.713 60.051 58.200 0.230 0.000 1.011 208 S CB -0.827 62.474 63.200 0.168 0.000 0.852 208 S HN 0.143 nan 8.310 nan 0.000 0.457 209 V N 1.824 121.757 119.914 0.033 0.000 2.343 209 V HA -0.164 3.964 4.120 0.013 0.000 0.247 209 V C 2.648 178.719 176.094 -0.038 0.000 1.051 209 V CA 1.924 64.215 62.300 -0.016 0.000 1.036 209 V CB -1.580 30.232 31.823 -0.018 0.000 0.654 209 V HN 0.591 nan 8.190 nan 0.000 0.451 210 G N -1.010 107.739 108.800 -0.085 0.000 2.446 210 G HA2 -0.287 3.681 3.960 0.013 0.000 0.217 210 G HA3 -0.287 3.681 3.960 0.013 0.000 0.217 210 G C 1.745 176.531 174.900 -0.190 0.000 1.168 210 G CA 1.394 46.389 45.100 -0.175 0.000 0.771 210 G HN 0.542 nan 8.290 nan 0.000 0.551 211 C N 0.252 119.455 119.300 -0.161 0.000 2.429 211 C HA 0.027 4.495 4.460 0.013 0.000 0.277 211 C C 2.848 177.880 174.990 0.070 0.000 1.262 211 C CA 0.543 59.520 59.018 -0.069 0.000 1.733 211 C CB -1.019 26.778 27.740 0.094 0.000 2.010 211 C HN 0.473 nan 8.230 nan 0.000 0.483 212 I N 0.373 121.016 120.570 0.123 0.000 2.202 212 I HA -0.267 3.911 4.170 0.013 0.000 0.242 212 I C 2.656 178.779 176.117 0.011 0.000 1.091 212 I CA 1.715 63.065 61.300 0.083 0.000 1.368 212 I CB -0.444 37.544 38.000 -0.020 0.000 1.058 212 I HN 0.351 nan 8.210 nan 0.000 0.410 213 M N 0.756 120.336 119.600 -0.033 0.000 2.080 213 M HA -0.246 4.242 4.480 0.013 0.000 0.260 213 M C 2.416 178.645 176.300 -0.118 0.000 1.068 213 M CA 2.274 57.540 55.300 -0.058 0.000 1.109 213 M CB -0.159 32.394 32.600 -0.080 0.000 1.342 213 M HN 0.264 nan 8.290 nan 0.000 0.405 214 A N 0.056 122.767 122.820 -0.182 0.000 1.883 214 A HA -0.279 4.049 4.320 0.013 0.000 0.217 214 A C 1.967 179.534 177.584 -0.028 0.000 1.186 214 A CA 2.244 54.166 52.037 -0.191 0.000 0.624 214 A CB -1.052 17.865 19.000 -0.138 0.000 0.822 214 A HN 0.745 nan 8.150 nan 0.000 0.444 215 E N -0.212 119.979 120.200 -0.014 0.000 2.106 215 E HA -0.139 4.219 4.350 0.013 0.000 0.192 215 E C 1.929 178.547 176.600 0.029 0.000 0.984 215 E CA 0.984 57.396 56.400 0.020 0.000 0.806 215 E CB -0.221 29.524 29.700 0.076 0.000 0.750 215 E HN 0.641 nan 8.360 nan 0.000 0.458 216 L N 0.455 121.693 121.223 0.025 0.000 2.083 216 L HA -0.201 4.147 4.340 0.013 0.000 0.209 216 L C 2.517 179.412 176.870 0.042 0.000 1.083 216 L CA 0.890 55.751 54.840 0.035 0.000 0.752 216 L CB -0.383 41.701 42.059 0.042 0.000 0.899 216 L HN 0.267 nan 8.230 nan 0.000 0.433 217 L N -0.663 120.574 121.223 0.024 0.000 2.156 217 L HA -0.122 4.226 4.340 0.013 0.000 0.208 217 L C 2.563 179.470 176.870 0.060 0.000 1.095 217 L CA 1.697 56.557 54.840 0.034 0.000 0.770 217 L CB -0.516 41.528 42.059 -0.026 0.000 0.914 217 L HN 0.449 nan 8.230 nan 0.000 0.439 218 T N -5.336 109.256 114.554 0.063 0.000 2.990 218 T HA 0.233 4.591 4.350 0.013 0.000 0.249 218 T C 1.500 176.214 174.700 0.023 0.000 1.039 218 T CA 0.508 62.640 62.100 0.054 0.000 1.036 218 T CB 0.775 69.677 68.868 0.055 0.000 0.994 218 T HN 0.347 nan 8.240 nan 0.000 0.489 219 G N 2.024 110.839 108.800 0.024 0.000 2.148 219 G HA2 -0.210 3.758 3.960 0.013 0.000 0.254 219 G HA3 -0.210 3.758 3.960 0.013 0.000 0.254 219 G C 0.005 174.907 174.900 0.003 0.000 0.981 219 G CA 0.001 45.112 45.100 0.018 0.000 0.670 219 G HN 0.676 nan 8.290 nan 0.000 0.528 220 R N 0.069 120.558 120.500 -0.018 0.000 2.686 220 R HA 0.544 4.892 4.340 0.013 0.000 0.286 220 R C 0.014 176.254 176.300 -0.101 0.000 0.969 220 R CA -0.484 55.580 56.100 -0.060 0.000 0.898 220 R CB 0.768 31.015 30.300 -0.089 0.000 1.183 220 R HN 0.139 nan 8.270 nan 0.000 0.456 221 T N 2.836 117.295 114.554 -0.158 0.000 2.934 221 T HA -0.022 4.336 4.350 0.013 0.000 0.306 221 T C 1.593 176.075 174.700 -0.362 0.000 1.042 221 T CA -0.143 61.794 62.100 -0.271 0.000 1.145 221 T CB 0.534 69.092 68.868 -0.518 0.000 0.982 221 T HN 0.346 nan 8.240 nan 0.000 0.544 222 L N 2.711 123.674 121.223 -0.434 0.000 2.044 222 L HA 0.259 4.606 4.340 0.013 0.000 0.205 222 L C 0.510 176.902 176.870 -0.797 0.000 1.075 222 L CA 1.646 56.079 54.840 -0.679 0.000 0.747 222 L CB -0.201 41.316 42.059 -0.903 0.000 0.903 222 L HN 0.713 nan 8.230 nan 0.000 0.435 223 F N 1.037 120.806 119.950 -0.302 0.000 2.523 223 F HA 0.365 4.900 4.527 0.013 0.000 0.322 223 F C -1.995 173.480 175.800 -0.541 0.000 1.361 223 F CA -1.644 56.190 58.000 -0.278 0.000 1.151 223 F CB 0.466 39.407 39.000 -0.098 0.000 1.391 223 F HN 0.027 nan 8.300 nan 0.000 0.566 224 P HA 0.106 nan 4.420 nan 0.000 0.225 224 P C 0.592 177.612 177.300 -0.468 0.000 1.813 224 P CA 0.256 62.545 63.100 -1.353 0.000 1.013 224 P CB 0.194 31.281 31.700 -1.022 0.000 1.961 225 G N 1.203 109.914 108.800 -0.149 0.000 2.491 225 G HA2 0.181 4.149 3.960 0.013 0.000 0.242 225 G HA3 0.181 4.149 3.960 0.013 0.000 0.242 225 G C 1.192 176.326 174.900 0.389 0.000 1.266 225 G CA -0.144 45.052 45.100 0.160 0.000 0.844 225 G HN 0.328 nan 8.290 nan 0.000 0.571 226 T N -1.778 112.977 114.554 0.334 0.000 3.088 226 T HA 0.173 4.531 4.350 0.013 0.000 0.259 226 T C 0.427 175.280 174.700 0.255 0.000 1.122 226 T CA 0.913 63.232 62.100 0.365 0.000 1.095 226 T CB -0.337 68.653 68.868 0.204 0.000 0.930 226 T HN 0.780 nan 8.240 nan 0.000 0.508 227 D N -1.903 118.619 120.400 0.203 0.000 2.738 227 D HA 0.248 4.896 4.640 0.013 0.000 0.308 227 D C -0.002 176.395 176.300 0.161 0.000 1.311 227 D CA -0.877 53.233 54.000 0.182 0.000 0.799 227 D CB 0.136 41.032 40.800 0.161 0.000 1.332 227 D HN -0.100 nan 8.370 nan 0.000 0.441 228 H N -0.426 118.659 119.070 0.025 0.000 2.353 228 H HA -0.036 4.528 4.556 0.013 0.000 0.298 228 H C 1.562 176.892 175.328 0.003 0.000 1.103 228 H CA 1.718 57.762 56.048 -0.007 0.000 1.293 228 H CB -0.080 29.655 29.762 -0.045 0.000 1.372 228 H HN 0.336 nan 8.280 nan 0.000 0.501 229 I N 0.175 120.834 120.570 0.148 0.000 2.333 229 I HA -0.160 4.018 4.170 0.013 0.000 0.246 229 I C 2.090 178.279 176.117 0.119 0.000 1.106 229 I CA 1.189 62.557 61.300 0.114 0.000 1.411 229 I CB -0.987 37.050 38.000 0.061 0.000 1.082 229 I HN 0.249 nan 8.210 nan 0.000 0.420 230 D N 0.678 121.143 120.400 0.108 0.000 2.116 230 D HA -0.284 4.364 4.640 0.013 0.000 0.193 230 D C 2.257 178.607 176.300 0.084 0.000 0.998 230 D CA 1.573 55.632 54.000 0.098 0.000 0.836 230 D CB 0.025 40.889 40.800 0.107 0.000 0.951 230 D HN 0.306 nan 8.370 nan 0.000 0.449 231 Q N -0.834 119.013 119.800 0.079 0.000 2.084 231 Q HA -0.165 4.183 4.340 0.013 0.000 0.202 231 Q C 2.197 178.182 176.000 -0.025 0.000 0.978 231 Q CA 1.122 56.949 55.803 0.040 0.000 0.844 231 Q CB -0.224 28.533 28.738 0.032 0.000 0.898 231 Q HN 0.374 nan 8.270 nan 0.000 0.426 232 L N 1.066 122.288 121.223 -0.002 0.000 2.042 232 L HA -0.200 4.148 4.340 0.013 0.000 0.210 232 L C 1.870 178.755 176.870 0.025 0.000 1.076 232 L CA 1.919 56.756 54.840 -0.005 0.000 0.749 232 L CB -0.301 41.818 42.059 0.100 0.000 0.893 232 L HN 0.068 nan 8.230 nan 0.000 0.432 233 K N -0.697 119.743 120.400 0.066 0.000 2.063 233 K HA -0.159 4.168 4.320 0.013 0.000 0.208 233 K C 2.070 178.700 176.600 0.049 0.000 1.048 233 K CA 1.758 58.084 56.287 0.065 0.000 0.928 233 K CB -0.368 32.178 32.500 0.077 0.000 0.713 233 K HN 0.355 nan 8.250 nan 0.000 0.442 234 L N 0.696 121.949 121.223 0.049 0.000 2.046 234 L HA -0.200 4.148 4.340 0.013 0.000 0.208 234 L C 2.359 179.284 176.870 0.092 0.000 1.077 234 L CA 1.182 56.082 54.840 0.101 0.000 0.747 234 L CB -0.463 41.699 42.059 0.171 0.000 0.896 234 L HN 0.177 nan 8.230 nan 0.000 0.432 235 I N -0.219 120.253 120.570 -0.162 0.000 2.142 235 I HA -0.314 3.863 4.170 0.013 0.000 0.240 235 I C 2.389 178.510 176.117 0.007 0.000 1.078 235 I CA 1.426 62.507 61.300 -0.364 0.000 1.343 235 I CB -0.238 37.474 38.000 -0.481 0.000 1.046 235 I HN 0.202 nan 8.210 nan 0.000 0.405 236 L N 0.084 121.328 121.223 0.035 0.000 2.201 236 L HA -0.166 4.182 4.340 0.013 0.000 0.212 236 L C 2.692 179.619 176.870 0.094 0.000 1.105 236 L CA 0.947 55.839 54.840 0.086 0.000 0.775 236 L CB -0.616 41.488 42.059 0.074 0.000 0.913 236 L HN 0.240 nan 8.230 nan 0.000 0.440 237 R N 0.437 120.987 120.500 0.084 0.000 2.096 237 R HA -0.205 4.143 4.340 0.013 0.000 0.235 237 R C 2.285 178.643 176.300 0.097 0.000 1.127 237 R CA 1.446 57.592 56.100 0.076 0.000 0.968 237 R CB -0.115 30.219 30.300 0.056 0.000 0.861 237 R HN 0.211 nan 8.270 nan 0.000 0.440 238 L N 0.198 121.506 121.223 0.142 0.000 2.049 238 L HA -0.064 4.284 4.340 0.013 0.000 0.203 238 L C 2.022 179.052 176.870 0.266 0.000 1.074 238 L CA 1.593 56.522 54.840 0.149 0.000 0.749 238 L CB -0.088 42.081 42.059 0.184 0.000 0.907 238 L HN 0.161 nan 8.230 nan 0.000 0.439 239 V N -2.411 117.684 119.914 0.302 0.000 3.650 239 V HA 0.568 4.696 4.120 0.013 0.000 0.271 239 V C 0.905 177.136 176.094 0.228 0.000 1.281 239 V CA 0.171 62.679 62.300 0.346 0.000 1.120 239 V CB -1.108 30.961 31.823 0.410 0.000 0.856 239 V HN 0.665 nan 8.190 nan 0.000 0.443 240 G N 1.055 109.958 108.800 0.172 0.000 2.690 240 G HA2 -0.026 3.942 3.960 0.013 0.000 0.686 240 G HA3 -0.026 3.942 3.960 0.013 0.000 0.686 240 G C -0.251 174.707 174.900 0.097 0.000 1.277 240 G CA -0.297 44.872 45.100 0.116 0.000 0.799 240 G HN 1.338 nan 8.290 nan 0.000 0.613 241 T N 0.424 115.013 114.554 0.059 0.000 2.898 241 T HA 0.595 4.953 4.350 0.013 0.000 0.301 241 T C -1.867 172.846 174.700 0.022 0.000 1.049 241 T CA -0.610 61.510 62.100 0.034 0.000 1.095 241 T CB 1.156 70.024 68.868 -0.000 0.000 0.976 241 T HN 0.577 nan 8.240 nan 0.000 0.539 242 P HA 0.353 nan 4.420 nan 0.000 0.269 242 P C 0.480 177.756 177.300 -0.040 0.000 1.209 242 P CA -0.221 62.860 63.100 -0.032 0.000 0.776 242 P CB 0.196 31.826 31.700 -0.117 0.000 0.876 243 G N 0.532 109.316 108.800 -0.027 0.000 2.547 243 G HA2 0.395 4.363 3.960 0.013 0.000 0.291 243 G HA3 0.395 4.363 3.960 0.013 0.000 0.291 243 G C 1.084 175.956 174.900 -0.047 0.000 1.211 243 G CA -0.133 44.950 45.100 -0.029 0.000 0.950 243 G HN 0.465 nan 8.290 nan 0.000 0.504 244 A N -0.684 122.112 122.820 -0.041 0.000 1.948 244 A HA -0.139 4.189 4.320 0.013 0.000 0.220 244 A C 2.041 179.598 177.584 -0.045 0.000 1.177 244 A CA 2.301 54.311 52.037 -0.046 0.000 0.636 244 A CB -0.615 18.365 19.000 -0.033 0.000 0.815 244 A HN 0.803 nan 8.150 nan 0.000 0.449 245 E N -0.814 119.368 120.200 -0.031 0.000 2.058 245 E HA -0.217 4.141 4.350 0.013 0.000 0.194 245 E C 1.903 178.484 176.600 -0.032 0.000 0.997 245 E CA 1.508 57.894 56.400 -0.023 0.000 0.801 245 E CB -0.206 29.489 29.700 -0.007 0.000 0.746 245 E HN 0.475 nan 8.360 nan 0.000 0.450 246 L N 0.789 121.988 121.223 -0.041 0.000 2.109 246 L HA -0.075 4.272 4.340 0.013 0.000 0.207 246 L C 2.120 178.913 176.870 -0.127 0.000 1.086 246 L CA 1.317 56.121 54.840 -0.060 0.000 0.760 246 L CB -0.398 41.632 42.059 -0.049 0.000 0.910 246 L HN 0.231 nan 8.230 nan 0.000 0.437 247 L N -0.446 120.690 121.223 -0.144 0.000 2.043 247 L HA -0.295 4.052 4.340 0.013 0.000 0.212 247 L C 2.562 179.344 176.870 -0.146 0.000 1.075 247 L CA 1.647 56.376 54.840 -0.185 0.000 0.752 247 L CB -0.608 41.362 42.059 -0.147 0.000 0.891 247 L HN 0.271 nan 8.230 nan 0.000 0.432 248 K N 0.063 120.407 120.400 -0.093 0.000 2.211 248 K HA -0.183 4.144 4.320 0.013 0.000 0.204 248 K C 1.896 178.460 176.600 -0.060 0.000 1.047 248 K CA 1.225 57.472 56.287 -0.066 0.000 0.935 248 K CB -0.020 32.455 32.500 -0.042 0.000 0.728 248 K HN 0.352 nan 8.250 nan 0.000 0.452 249 K N 0.389 120.751 120.400 -0.062 0.000 2.400 249 K HA 0.104 4.432 4.320 0.013 0.000 0.194 249 K C 0.410 176.982 176.600 -0.047 0.000 1.033 249 K CA 0.200 56.466 56.287 -0.034 0.000 1.021 249 K CB 0.294 32.791 32.500 -0.005 0.000 0.808 249 K HN 0.071 nan 8.250 nan 0.000 0.505 250 I N 2.863 123.358 120.570 -0.124 0.000 2.357 250 I HA -0.078 4.100 4.170 0.013 0.000 0.300 250 I C 1.297 177.357 176.117 -0.096 0.000 1.159 250 I CA -0.134 61.070 61.300 -0.161 0.000 1.339 250 I CB 0.580 38.328 38.000 -0.421 0.000 1.458 250 I HN 0.156 nan 8.210 nan 0.000 0.577 251 S N 2.246 117.918 115.700 -0.046 0.000 2.453 251 S HA -0.095 4.383 4.470 0.013 0.000 0.231 251 S C 1.186 175.764 174.600 -0.037 0.000 1.005 251 S CA -0.041 58.133 58.200 -0.042 0.000 0.949 251 S CB -0.057 63.115 63.200 -0.047 0.000 0.774 251 S HN 0.599 nan 8.310 nan 0.000 0.510 252 S N 1.935 117.622 115.700 -0.020 0.000 2.443 252 S HA 0.093 4.571 4.470 0.013 0.000 0.284 252 S C 1.105 175.694 174.600 -0.018 0.000 1.206 252 S CA -0.521 57.679 58.200 -0.000 0.000 1.074 252 S CB 0.438 63.673 63.200 0.059 0.000 0.963 252 S HN 0.466 nan 8.310 nan 0.000 0.501 253 E N 3.956 124.147 120.200 -0.015 0.000 2.152 253 E HA -0.094 4.264 4.350 0.013 0.000 0.192 253 E C 1.761 178.358 176.600 -0.004 0.000 0.983 253 E CA 1.040 57.428 56.400 -0.019 0.000 0.818 253 E CB -0.257 29.434 29.700 -0.014 0.000 0.758 253 E HN 0.708 nan 8.360 nan 0.000 0.467 254 S N -0.182 115.526 115.700 0.014 0.000 2.371 254 S HA -0.041 4.437 4.470 0.013 0.000 0.224 254 S C 2.055 176.697 174.600 0.070 0.000 1.029 254 S CA 1.214 59.435 58.200 0.035 0.000 0.978 254 S CB -0.194 63.023 63.200 0.029 0.000 0.833 254 S HN 0.393 nan 8.310 nan 0.000 0.466 255 A N 1.859 124.726 122.820 0.079 0.000 1.883 255 A HA -0.124 4.204 4.320 0.013 0.000 0.217 255 A C 2.197 179.792 177.584 0.019 0.000 1.186 255 A CA 1.800 53.918 52.037 0.136 0.000 0.624 255 A CB -0.792 18.342 19.000 0.223 0.000 0.822 255 A HN 0.608 nan 8.150 nan 0.000 0.444 256 R N -0.276 120.171 120.500 -0.088 0.000 2.081 256 R HA -0.168 4.179 4.340 0.013 0.000 0.235 256 R C 2.237 178.485 176.300 -0.087 0.000 1.131 256 R CA 1.628 57.633 56.100 -0.159 0.000 0.960 256 R CB -0.346 29.869 30.300 -0.142 0.000 0.856 256 R HN 0.669 nan 8.270 nan 0.000 0.436 257 N N -0.132 118.555 118.700 -0.021 0.000 2.166 257 N HA -0.230 4.518 4.740 0.013 0.000 0.186 257 N C 1.690 177.222 175.510 0.037 0.000 1.019 257 N CA 1.304 54.356 53.050 0.003 0.000 0.856 257 N CB -0.172 38.329 38.487 0.024 0.000 0.993 257 N HN 0.305 nan 8.380 nan 0.000 0.426 258 Y N 1.584 121.871 120.300 -0.022 0.000 2.200 258 Y HA -0.076 4.482 4.550 0.013 0.000 0.290 258 Y C 2.272 178.169 175.900 -0.004 0.000 1.137 258 Y CA 1.034 59.135 58.100 0.001 0.000 1.163 258 Y CB -0.398 38.082 38.460 0.033 0.000 0.988 258 Y HN -0.027 nan 8.280 nan 0.000 0.518 259 I N 0.914 121.361 120.570 -0.205 0.000 2.194 259 I HA -0.346 3.832 4.170 0.013 0.000 0.246 259 I C 2.100 178.058 176.117 -0.265 0.000 1.093 259 I CA 1.671 62.798 61.300 -0.287 0.000 1.355 259 I CB -1.479 36.388 38.000 -0.222 0.000 1.046 259 I HN 0.449 nan 8.210 nan 0.000 0.413 260 Q N 0.091 119.778 119.800 -0.188 0.000 2.436 260 Q HA -0.091 4.257 4.340 0.013 0.000 0.209 260 Q C 2.132 178.051 176.000 -0.135 0.000 0.965 260 Q CA 1.293 57.013 55.803 -0.138 0.000 0.910 260 Q CB -0.139 28.541 28.738 -0.097 0.000 0.980 260 Q HN 0.608 nan 8.270 nan 0.000 0.491 261 S N -0.070 115.519 115.700 -0.186 0.000 2.481 261 S HA 0.006 4.484 4.470 0.013 0.000 0.231 261 S C 0.853 175.351 174.600 -0.170 0.000 0.996 261 S CA -0.018 58.089 58.200 -0.155 0.000 0.942 261 S CB -0.152 62.967 63.200 -0.134 0.000 0.768 261 S HN 0.183 nan 8.310 nan 0.000 0.520 262 L N 2.335 123.419 121.223 -0.232 0.000 2.371 262 L HA 0.313 4.661 4.340 0.013 0.000 0.272 262 L C 0.312 177.126 176.870 -0.094 0.000 1.124 262 L CA -0.573 54.165 54.840 -0.170 0.000 0.816 262 L CB 0.645 42.585 42.059 -0.199 0.000 1.129 262 L HN 0.028 nan 8.230 nan 0.000 0.448 263 T N 2.604 117.123 114.554 -0.058 0.000 2.888 263 T HA 0.053 4.411 4.350 0.013 0.000 0.301 263 T C 0.186 174.869 174.700 -0.029 0.000 1.001 263 T CA -0.293 61.786 62.100 -0.035 0.000 1.147 263 T CB 0.333 69.189 68.868 -0.019 0.000 0.931 263 T HN 0.473 nan 8.240 nan 0.000 0.541 264 Q N 2.595 122.381 119.800 -0.024 0.000 2.392 264 Q HA 0.395 4.743 4.340 0.013 0.000 0.262 264 Q C -0.325 175.675 176.000 -0.000 0.000 1.003 264 Q CA 0.328 56.122 55.803 -0.015 0.000 0.888 264 Q CB 0.608 29.337 28.738 -0.015 0.000 1.260 264 Q HN 0.559 nan 8.270 nan 0.000 0.435 265 M N 2.956 122.563 119.600 0.011 0.000 2.386 265 M HA 0.426 4.914 4.480 0.013 0.000 0.293 265 M C -2.447 173.876 176.300 0.038 0.000 1.120 265 M CA -2.062 53.253 55.300 0.025 0.000 0.909 265 M CB 2.538 35.158 32.600 0.032 0.000 1.661 265 M HN 0.424 nan 8.290 nan 0.000 0.452 266 P HA 0.213 nan 4.420 nan 0.000 0.278 266 P C -1.322 176.026 177.300 0.080 0.000 1.258 266 P CA -0.543 62.588 63.100 0.052 0.000 0.811 266 P CB 0.856 32.582 31.700 0.043 0.000 1.063 267 K N 1.769 122.228 120.400 0.098 0.000 2.436 267 K HA 0.130 4.458 4.320 0.013 0.000 0.275 267 K C 0.366 177.061 176.600 0.159 0.000 0.999 267 K CA -0.049 56.330 56.287 0.153 0.000 0.980 267 K CB 0.095 32.682 32.500 0.145 0.000 0.919 267 K HN 0.417 nan 8.250 nan 0.000 0.484 268 M N 2.546 122.273 119.600 0.211 0.000 2.202 268 M HA 0.022 4.510 4.480 0.013 0.000 0.316 268 M C 0.615 177.078 176.300 0.271 0.000 1.138 268 M CA -0.344 55.061 55.300 0.176 0.000 1.151 268 M CB 0.477 33.133 32.600 0.094 0.000 1.422 268 M HN 0.575 nan 8.290 nan 0.000 0.471 269 N N 1.155 119.964 118.700 0.182 0.000 2.401 269 N HA 0.036 4.784 4.740 0.013 0.000 0.255 269 N C -0.055 175.625 175.510 0.283 0.000 1.110 269 N CA 0.179 53.350 53.050 0.202 0.000 0.949 269 N CB 0.343 38.892 38.487 0.104 0.000 1.110 269 N HN 0.440 nan 8.380 nan 0.000 0.490 270 F N 2.501 122.489 119.950 0.063 0.000 2.365 270 F HA 0.004 4.538 4.527 0.013 0.000 0.300 270 F C 2.253 178.140 175.800 0.144 0.000 1.090 270 F CA 0.661 58.742 58.000 0.135 0.000 1.408 270 F CB -0.721 38.401 39.000 0.203 0.000 1.060 270 F HN 0.673 nan 8.300 nan 0.000 0.534 271 A N -0.105 122.873 122.820 0.263 0.000 2.015 271 A HA -0.187 4.141 4.320 0.013 0.000 0.219 271 A C 1.874 179.508 177.584 0.082 0.000 1.163 271 A CA 1.744 53.874 52.037 0.156 0.000 0.646 271 A CB -0.919 18.143 19.000 0.104 0.000 0.806 271 A HN 0.482 nan 8.150 nan 0.000 0.448 272 N N -1.018 117.711 118.700 0.048 0.000 2.412 272 N HA 0.089 4.837 4.740 0.013 0.000 0.184 272 N C 1.106 176.554 175.510 -0.105 0.000 1.101 272 N CA 0.468 53.508 53.050 -0.016 0.000 0.881 272 N CB 0.430 38.912 38.487 -0.007 0.000 0.969 272 N HN 0.280 nan 8.380 nan 0.000 0.459 273 V N -0.198 119.602 119.914 -0.191 0.000 2.436 273 V HA 0.050 4.178 4.120 0.013 0.000 0.240 273 V C 0.178 175.906 176.094 -0.609 0.000 1.040 273 V CA 0.984 62.987 62.300 -0.496 0.000 1.052 273 V CB -0.128 31.200 31.823 -0.825 0.000 0.707 273 V HN 0.133 nan 8.190 nan 0.000 0.469 274 F N 1.058 120.950 119.950 -0.097 0.000 2.560 274 F HA 0.457 4.993 4.527 0.014 0.000 0.338 274 F C 0.348 176.123 175.800 -0.042 0.000 1.201 274 F CA -0.316 57.636 58.000 -0.079 0.000 1.291 274 F CB -0.543 38.409 39.000 -0.079 0.000 1.627 274 F HN -0.008 nan 8.300 nan 0.000 0.588 275 I N 1.650 122.242 120.570 0.036 0.000 2.668 275 I HA 0.142 4.320 4.170 0.013 0.000 0.285 275 I C 1.373 177.518 176.117 0.047 0.000 1.168 275 I CA 0.800 62.117 61.300 0.029 0.000 1.424 275 I CB 0.110 38.104 38.000 -0.011 0.000 1.377 275 I HN 0.768 nan 8.210 nan 0.000 0.560 276 G N 4.146 112.975 108.800 0.048 0.000 2.199 276 G HA2 -0.222 3.746 3.960 0.013 0.000 0.254 276 G HA3 -0.222 3.746 3.960 0.013 0.000 0.254 276 G C 0.415 175.345 174.900 0.050 0.000 0.982 276 G CA -0.063 45.062 45.100 0.042 0.000 0.632 276 G HN 0.979 nan 8.290 nan 0.000 0.529 277 A N 0.066 122.925 122.820 0.066 0.000 2.386 277 A HA 0.547 4.875 4.320 0.013 0.000 0.248 277 A C 0.782 178.383 177.584 0.029 0.000 1.082 277 A CA 0.422 52.488 52.037 0.048 0.000 0.789 277 A CB 0.200 19.226 19.000 0.043 0.000 1.025 277 A HN 0.853 nan 8.150 nan 0.000 0.490 278 N N 1.644 120.360 118.700 0.028 0.000 2.301 278 N HA -0.017 4.731 4.740 0.013 0.000 0.267 278 N C -1.716 173.785 175.510 -0.015 0.000 1.304 278 N CA -1.142 51.928 53.050 0.034 0.000 0.851 278 N CB 0.646 39.200 38.487 0.113 0.000 1.070 278 N HN 0.206 nan 8.380 nan 0.000 0.483 279 P HA -0.141 nan 4.420 nan 0.000 0.217 279 P C 1.455 178.742 177.300 -0.021 0.000 1.148 279 P CA 1.122 64.222 63.100 0.001 0.000 0.828 279 P CB 0.248 31.958 31.700 0.017 0.000 0.783 280 L N -1.474 119.746 121.223 -0.004 0.000 2.093 280 L HA -0.113 4.234 4.340 0.013 0.000 0.208 280 L C 2.460 179.178 176.870 -0.252 0.000 1.085 280 L CA 1.343 56.203 54.840 0.033 0.000 0.755 280 L CB -1.064 41.102 42.059 0.179 0.000 0.904 280 L HN -0.037 nan 8.230 nan 0.000 0.435 281 A N -0.180 122.300 122.820 -0.565 0.000 1.898 281 A HA -0.137 4.190 4.320 0.013 0.000 0.216 281 A C 2.329 179.601 177.584 -0.520 0.000 1.181 281 A CA 1.606 53.060 52.037 -0.971 0.000 0.620 281 A CB -0.767 17.732 19.000 -0.834 0.000 0.819 281 A HN 0.173 nan 8.150 nan 0.000 0.442 282 V N 0.528 120.274 119.914 -0.279 0.000 2.332 282 V HA -0.290 3.838 4.120 0.013 0.000 0.248 282 V C 2.326 178.349 176.094 -0.119 0.000 1.055 282 V CA 2.572 64.798 62.300 -0.124 0.000 1.038 282 V CB -0.857 30.981 31.823 0.026 0.000 0.651 282 V HN 0.747 nan 8.190 nan 0.000 0.450 283 D N -0.404 119.927 120.400 -0.114 0.000 2.097 283 D HA -0.190 4.458 4.640 0.013 0.000 0.195 283 D C 1.970 178.174 176.300 -0.159 0.000 0.989 283 D CA 1.204 55.164 54.000 -0.067 0.000 0.827 283 D CB -0.115 40.733 40.800 0.081 0.000 0.966 283 D HN 0.263 nan 8.370 nan 0.000 0.456 284 L N 0.248 121.249 121.223 -0.369 0.000 2.046 284 L HA -0.060 4.288 4.340 0.013 0.000 0.208 284 L C 2.107 178.803 176.870 -0.289 0.000 1.077 284 L CA 1.486 56.009 54.840 -0.528 0.000 0.747 284 L CB -0.612 40.997 42.059 -0.750 0.000 0.896 284 L HN 0.213 nan 8.230 nan 0.000 0.432 285 L N -0.702 120.359 121.223 -0.270 0.000 2.042 285 L HA -0.244 4.104 4.340 0.013 0.000 0.210 285 L C 2.500 179.336 176.870 -0.057 0.000 1.076 285 L CA 1.562 56.311 54.840 -0.151 0.000 0.749 285 L CB -0.645 41.297 42.059 -0.195 0.000 0.893 285 L HN 0.364 nan 8.230 nan 0.000 0.432 286 E N 0.032 120.096 120.200 -0.227 0.000 2.204 286 E HA -0.231 4.127 4.350 0.013 0.000 0.195 286 E C 2.022 178.491 176.600 -0.218 0.000 0.990 286 E CA 1.030 57.136 56.400 -0.490 0.000 0.821 286 E CB 0.027 29.392 29.700 -0.559 0.000 0.750 286 E HN 0.481 nan 8.360 nan 0.000 0.477 287 K N -0.329 119.994 120.400 -0.128 0.000 2.314 287 K HA 0.094 4.422 4.320 0.013 0.000 0.198 287 K C 1.938 178.540 176.600 0.003 0.000 1.045 287 K CA 0.485 56.745 56.287 -0.045 0.000 0.988 287 K CB 0.209 32.694 32.500 -0.025 0.000 0.783 287 K HN 0.082 nan 8.250 nan 0.000 0.484 288 M N 0.233 119.822 119.600 -0.018 0.000 2.357 288 M HA 0.031 4.518 4.480 0.013 0.000 0.266 288 M C 0.683 177.010 176.300 0.044 0.000 1.095 288 M CA 0.971 56.281 55.300 0.016 0.000 1.156 288 M CB 0.311 32.886 32.600 -0.041 0.000 1.365 288 M HN -0.024 nan 8.290 nan 0.000 0.447 289 L N 1.611 122.834 121.223 -0.001 0.000 2.865 289 L HA 0.249 4.597 4.340 0.013 0.000 0.233 289 L C -0.814 176.218 176.870 0.269 0.000 1.320 289 L CA -0.642 54.165 54.840 -0.055 0.000 1.225 289 L CB -0.278 41.733 42.059 -0.081 0.000 1.542 289 L HN -0.067 nan 8.230 nan 0.000 0.432 290 V N 0.803 120.929 119.914 0.354 0.000 2.472 290 V HA 0.105 4.232 4.120 0.013 0.000 0.290 290 V C 0.982 177.335 176.094 0.433 0.000 1.037 290 V CA -0.513 61.978 62.300 0.319 0.000 0.908 290 V CB 2.463 34.399 31.823 0.188 0.000 0.985 290 V HN 0.375 nan 8.190 nan 0.000 0.454 291 L N 2.548 123.973 121.223 0.337 0.000 2.056 291 L HA 0.058 4.405 4.340 0.013 0.000 0.207 291 L C 1.235 178.215 176.870 0.183 0.000 1.078 291 L CA 1.647 56.637 54.840 0.251 0.000 0.749 291 L CB -0.238 41.949 42.059 0.215 0.000 0.901 291 L HN 0.786 nan 8.230 nan 0.000 0.433 292 D N -1.161 119.336 120.400 0.161 0.000 2.338 292 D HA 0.007 4.655 4.640 0.013 0.000 0.255 292 D C 1.384 177.765 176.300 0.135 0.000 1.237 292 D CA 0.704 54.781 54.000 0.129 0.000 0.883 292 D CB 1.221 42.076 40.800 0.091 0.000 1.087 292 D HN 0.357 nan 8.370 nan 0.000 0.485 293 S N 2.766 118.545 115.700 0.131 0.000 2.419 293 S HA -0.185 4.293 4.470 0.013 0.000 0.233 293 S C 1.203 175.869 174.600 0.111 0.000 1.016 293 S CA 0.621 58.900 58.200 0.130 0.000 0.974 293 S CB 0.049 63.322 63.200 0.121 0.000 0.786 293 S HN 0.418 nan 8.310 nan 0.000 0.492 294 D N 1.888 122.344 120.400 0.094 0.000 2.263 294 D HA -0.003 4.645 4.640 0.013 0.000 0.208 294 D C 1.608 177.952 176.300 0.075 0.000 0.971 294 D CA 1.042 55.087 54.000 0.075 0.000 0.867 294 D CB -0.095 40.742 40.800 0.062 0.000 0.929 294 D HN 0.589 nan 8.370 nan 0.000 0.492 295 K N -0.278 120.174 120.400 0.086 0.000 2.358 295 K HA 0.169 4.497 4.320 0.013 0.000 0.200 295 K C 0.542 177.197 176.600 0.092 0.000 1.030 295 K CA -0.287 56.048 56.287 0.080 0.000 1.097 295 K CB 1.046 33.590 32.500 0.074 0.000 0.862 295 K HN -0.053 nan 8.250 nan 0.000 0.534 296 R N 1.426 121.995 120.500 0.115 0.000 2.643 296 R HA 0.139 4.487 4.340 0.013 0.000 0.270 296 R C 0.289 176.651 176.300 0.104 0.000 1.061 296 R CA -0.156 56.021 56.100 0.127 0.000 1.107 296 R CB 0.521 30.922 30.300 0.169 0.000 0.999 296 R HN 0.102 nan 8.270 nan 0.000 0.460 297 I N 1.840 122.467 120.570 0.094 0.000 2.752 297 I HA -0.069 4.108 4.170 0.013 0.000 0.287 297 I C 0.744 176.923 176.117 0.103 0.000 1.188 297 I CA 0.469 61.824 61.300 0.090 0.000 1.427 297 I CB 0.801 38.849 38.000 0.079 0.000 1.365 297 I HN 0.721 nan 8.210 nan 0.000 0.585 298 T N 3.685 118.300 114.554 0.102 0.000 2.881 298 T HA 0.476 4.833 4.350 0.013 0.000 0.278 298 T C 1.068 175.837 174.700 0.116 0.000 0.982 298 T CA -0.191 61.980 62.100 0.118 0.000 0.989 298 T CB 1.597 70.530 68.868 0.108 0.000 1.058 298 T HN 0.710 nan 8.240 nan 0.000 0.529 299 A N 1.043 123.945 122.820 0.138 0.000 1.883 299 A HA 0.140 4.468 4.320 0.013 0.000 0.217 299 A C 2.639 180.249 177.584 0.043 0.000 1.186 299 A CA 2.002 54.077 52.037 0.064 0.000 0.624 299 A CB -1.593 17.417 19.000 0.017 0.000 0.822 299 A HN 1.265 nan 8.150 nan 0.000 0.444 300 A N -0.872 121.992 122.820 0.073 0.000 1.898 300 A HA -0.187 4.141 4.320 0.013 0.000 0.216 300 A C 2.115 179.746 177.584 0.078 0.000 1.181 300 A CA 1.681 53.764 52.037 0.075 0.000 0.620 300 A CB -0.548 18.505 19.000 0.089 0.000 0.819 300 A HN 0.653 nan 8.150 nan 0.000 0.442 301 Q N -0.551 119.301 119.800 0.087 0.000 2.084 301 Q HA -0.059 4.289 4.340 0.013 0.000 0.202 301 Q C 2.384 178.455 176.000 0.119 0.000 0.978 301 Q CA 1.465 57.325 55.803 0.095 0.000 0.844 301 Q CB -0.398 28.398 28.738 0.097 0.000 0.898 301 Q HN 0.674 nan 8.270 nan 0.000 0.426 302 A N 0.728 123.623 122.820 0.125 0.000 1.930 302 A HA -0.136 4.192 4.320 0.013 0.000 0.217 302 A C 2.034 179.776 177.584 0.263 0.000 1.175 302 A CA 0.976 53.132 52.037 0.199 0.000 0.627 302 A CB -0.622 18.473 19.000 0.158 0.000 0.815 302 A HN 0.302 nan 8.150 nan 0.000 0.443 303 L N -0.962 120.306 121.223 0.074 0.000 2.191 303 L HA -0.179 4.169 4.340 0.013 0.000 0.212 303 L C 2.681 179.426 176.870 -0.208 0.000 1.103 303 L CA 0.980 55.814 54.840 -0.011 0.000 0.769 303 L CB -0.295 41.762 42.059 -0.003 0.000 0.908 303 L HN 0.437 nan 8.230 nan 0.000 0.438 304 A N -2.368 120.325 122.820 -0.212 0.000 2.251 304 A HA -0.040 4.288 4.320 0.013 0.000 0.209 304 A C 0.913 178.504 177.584 0.012 0.000 1.187 304 A CA -0.147 51.700 52.037 -0.317 0.000 0.823 304 A CB -0.595 18.349 19.000 -0.092 0.000 0.846 304 A HN 0.312 nan 8.150 nan 0.000 0.486 305 H N -0.008 119.120 119.070 0.097 0.000 2.815 305 H HA 0.307 4.871 4.556 0.013 0.000 0.350 305 H C 1.425 176.815 175.328 0.103 0.000 1.080 305 H CA 0.458 56.576 56.048 0.116 0.000 1.433 305 H CB 1.219 31.073 29.762 0.154 0.000 1.432 305 H HN 0.157 nan 8.280 nan 0.000 0.592 306 A N 5.057 127.733 122.820 -0.240 0.000 2.024 306 A HA -0.262 4.066 4.320 0.013 0.000 0.220 306 A C 1.960 179.589 177.584 0.075 0.000 1.164 306 A CA 1.315 53.305 52.037 -0.079 0.000 0.643 306 A CB -0.911 17.984 19.000 -0.175 0.000 0.806 306 A HN 0.850 nan 8.150 nan 0.000 0.451 307 Y N -0.427 119.907 120.300 0.057 0.000 2.241 307 Y HA -0.191 4.367 4.550 0.013 0.000 0.286 307 Y C 1.060 176.759 175.900 -0.334 0.000 1.166 307 Y CA 1.317 59.290 58.100 -0.211 0.000 1.203 307 Y CB -0.403 37.772 38.460 -0.475 0.000 0.977 307 Y HN 0.350 nan 8.280 nan 0.000 0.529 308 F N -1.203 118.851 119.950 0.173 0.000 2.639 308 F HA 0.350 4.885 4.527 0.014 0.000 0.300 308 F C 1.962 177.807 175.800 0.076 0.000 1.109 308 F CA 0.142 58.207 58.000 0.109 0.000 1.335 308 F CB -0.432 38.718 39.000 0.249 0.000 1.014 308 F HN 0.029 nan 8.300 nan 0.000 0.537 309 A N 0.844 123.740 122.820 0.127 0.000 1.986 309 A HA -0.290 4.038 4.320 0.013 0.000 0.220 309 A C 2.315 179.887 177.584 -0.020 0.000 1.171 309 A CA 2.200 54.282 52.037 0.076 0.000 0.640 309 A CB -0.623 18.388 19.000 0.019 0.000 0.811 309 A HN 0.618 nan 8.150 nan 0.000 0.451 310 Q N -2.702 117.009 119.800 -0.148 0.000 2.389 310 Q HA -0.032 4.316 4.340 0.013 0.000 0.204 310 Q C 1.220 176.872 176.000 -0.581 0.000 0.944 310 Q CA 1.278 56.851 55.803 -0.383 0.000 0.908 310 Q CB -0.262 28.161 28.738 -0.526 0.000 1.002 310 Q HN 0.749 nan 8.270 nan 0.000 0.493 311 Y N -0.957 119.247 120.300 -0.160 0.000 2.535 311 Y HA 0.189 4.746 4.550 0.012 0.000 0.264 311 Y C 0.466 176.134 175.900 -0.387 0.000 1.087 311 Y CA -0.646 57.214 58.100 -0.400 0.000 1.285 311 Y CB 0.304 38.266 38.460 -0.830 0.000 1.200 311 Y HN 0.214 nan 8.280 nan 0.000 0.514 312 H N 1.907 120.928 119.070 -0.082 0.000 3.004 312 H HA 0.170 4.734 4.556 0.014 0.000 0.316 312 H C -1.000 174.391 175.328 0.104 0.000 1.014 312 H CA 0.046 56.166 56.048 0.120 0.000 1.454 312 H CB 0.299 30.191 29.762 0.217 0.000 1.472 312 H HN 0.061 nan 8.280 nan 0.000 0.571 313 D N 6.761 127.043 120.400 -0.197 0.000 2.386 313 D HA 0.163 4.811 4.640 0.013 0.000 0.247 313 D C -2.191 173.969 176.300 -0.233 0.000 1.336 313 D CA -2.063 51.790 54.000 -0.245 0.000 0.976 313 D CB 1.606 42.381 40.800 -0.042 0.000 1.257 313 D HN 0.349 nan 8.370 nan 0.000 0.570 314 P HA -0.022 nan 4.420 nan 0.000 0.228 314 P C 0.314 177.619 177.300 0.007 0.000 1.151 314 P CA 0.610 63.660 63.100 -0.083 0.000 0.770 314 P CB 0.574 32.258 31.700 -0.025 0.000 0.786 315 D N -0.728 119.664 120.400 -0.013 0.000 2.339 315 D HA -0.020 4.628 4.640 0.013 0.000 0.217 315 D C 0.457 176.775 176.300 0.031 0.000 1.050 315 D CA 0.699 54.709 54.000 0.016 0.000 0.856 315 D CB -0.041 40.762 40.800 0.005 0.000 0.922 315 D HN 0.140 nan 8.370 nan 0.000 0.518 316 D N 0.457 120.883 120.400 0.044 0.000 2.804 316 D HA 0.079 4.727 4.640 0.013 0.000 0.308 316 D C -0.650 175.711 176.300 0.102 0.000 1.371 316 D CA -0.092 53.945 54.000 0.062 0.000 0.823 316 D CB 0.116 40.955 40.800 0.064 0.000 1.126 316 D HN -0.080 nan 8.370 nan 0.000 0.467 317 E N 1.460 121.730 120.200 0.117 0.000 3.374 317 E HA 0.225 4.583 4.350 0.013 0.000 0.223 317 E C -2.389 174.317 176.600 0.176 0.000 1.210 317 E CA -1.544 54.950 56.400 0.156 0.000 0.987 317 E CB 1.543 31.348 29.700 0.176 0.000 1.322 317 E HN 0.205 nan 8.360 nan 0.000 0.404 318 P HA 0.039 nan 4.420 nan 0.000 0.272 318 P C 0.011 177.508 177.300 0.328 0.000 1.230 318 P CA -0.325 62.914 63.100 0.232 0.000 0.788 318 P CB 1.006 32.831 31.700 0.208 0.000 0.949 319 V N -1.916 118.144 119.914 0.244 0.000 3.093 319 V HA 0.869 4.997 4.120 0.013 0.000 0.320 319 V C -0.003 176.152 176.094 0.103 0.000 1.093 319 V CA -1.260 61.133 62.300 0.155 0.000 1.016 319 V CB 0.875 32.740 31.823 0.072 0.000 1.096 319 V HN 0.723 nan 8.190 nan 0.000 0.452 320 A N 0.814 123.477 122.820 -0.262 0.000 2.279 320 A HA 0.601 4.929 4.320 0.013 0.000 0.303 320 A C -0.122 177.425 177.584 -0.062 0.000 1.108 320 A CA -0.589 51.195 52.037 -0.422 0.000 0.830 320 A CB 0.118 18.538 19.000 -0.967 0.000 1.106 320 A HN 0.954 nan 8.150 nan 0.000 0.493 321 D N 1.262 121.673 120.400 0.019 0.000 2.378 321 D HA 0.302 4.949 4.640 0.013 0.000 0.238 321 D C -2.254 174.190 176.300 0.240 0.000 1.180 321 D CA -0.524 53.543 54.000 0.111 0.000 0.895 321 D CB -0.058 40.800 40.800 0.097 0.000 1.192 321 D HN 0.212 nan 8.370 nan 0.000 0.438 322 P HA 0.003 nan 4.420 nan 0.000 0.267 322 P C -0.848 176.562 177.300 0.184 0.000 1.200 322 P CA 0.183 63.374 63.100 0.151 0.000 0.772 322 P CB 0.166 31.920 31.700 0.089 0.000 0.855 323 Y N 2.158 122.379 120.300 -0.131 0.000 2.338 323 Y HA 0.279 4.836 4.550 0.011 0.000 0.328 323 Y C -0.502 175.310 175.900 -0.147 0.000 0.965 323 Y CA -1.186 56.694 58.100 -0.365 0.000 1.208 323 Y CB 0.826 38.882 38.460 -0.674 0.000 1.132 323 Y HN 0.244 nan 8.280 nan 0.000 0.469 324 D N 5.261 125.361 120.400 -0.501 0.000 2.352 324 D HA 0.083 4.730 4.640 0.013 0.000 0.245 324 D C -0.208 175.813 176.300 -0.465 0.000 1.224 324 D CA 0.330 54.125 54.000 -0.341 0.000 0.879 324 D CB 0.946 41.659 40.800 -0.145 0.000 1.057 324 D HN 0.803 nan 8.370 nan 0.000 0.491 325 Q N 1.839 121.428 119.800 -0.352 0.000 2.201 325 Q HA 0.032 4.379 4.340 0.013 0.000 0.217 325 Q C 1.572 177.406 176.000 -0.275 0.000 0.860 325 Q CA -0.178 55.432 55.803 -0.321 0.000 0.984 325 Q CB 0.427 29.009 28.738 -0.260 0.000 1.095 325 Q HN 0.503 nan 8.270 nan 0.000 0.477 326 S N 0.388 116.036 115.700 -0.088 0.000 2.419 326 S HA -0.192 4.286 4.470 0.013 0.000 0.233 326 S C 1.744 176.356 174.600 0.019 0.000 1.016 326 S CA 0.796 58.972 58.200 -0.041 0.000 0.974 326 S CB -0.712 62.493 63.200 0.009 0.000 0.786 326 S HN 0.611 nan 8.310 nan 0.000 0.492 327 F N 2.222 122.238 119.950 0.111 0.000 2.307 327 F HA 0.096 4.630 4.527 0.012 0.000 0.301 327 F C 2.026 177.999 175.800 0.288 0.000 1.076 327 F CA 1.011 59.169 58.000 0.264 0.000 1.383 327 F CB -0.657 38.631 39.000 0.479 0.000 1.055 327 F HN 0.061 nan 8.300 nan 0.000 0.526 328 E N 1.142 120.966 120.200 -0.628 0.000 2.153 328 E HA -0.165 4.193 4.350 0.013 0.000 0.194 328 E C 2.258 178.801 176.600 -0.094 0.000 0.988 328 E CA 1.518 57.653 56.400 -0.442 0.000 0.811 328 E CB -0.513 28.871 29.700 -0.528 0.000 0.746 328 E HN 0.633 nan 8.360 nan 0.000 0.466 329 S N 0.005 115.671 115.700 -0.057 0.000 2.650 329 S HA 0.101 4.579 4.470 0.013 0.000 0.219 329 S C 0.880 175.519 174.600 0.066 0.000 0.960 329 S CA -0.201 57.998 58.200 -0.002 0.000 0.925 329 S CB 0.147 63.331 63.200 -0.028 0.000 0.775 329 S HN -0.031 nan 8.310 nan 0.000 0.525 330 R N 1.254 121.849 120.500 0.158 0.000 2.460 330 R HA 0.390 4.737 4.340 0.013 0.000 0.303 330 R C -1.556 174.899 176.300 0.258 0.000 0.968 330 R CA -0.463 55.740 56.100 0.171 0.000 0.889 330 R CB 0.710 31.113 30.300 0.172 0.000 1.123 330 R HN 0.144 nan 8.270 nan 0.000 0.455 331 D N 5.118 125.597 120.400 0.132 0.000 2.454 331 D HA 0.255 4.903 4.640 0.013 0.000 0.225 331 D C -0.385 175.926 176.300 0.018 0.000 1.081 331 D CA -0.075 54.015 54.000 0.151 0.000 0.864 331 D CB 0.955 41.812 40.800 0.094 0.000 1.040 331 D HN 0.270 nan 8.370 nan 0.000 0.517 332 L N 0.878 122.075 121.223 -0.043 0.000 2.304 332 L HA 0.536 4.884 4.340 0.013 0.000 0.268 332 L C 0.443 177.216 176.870 -0.162 0.000 1.010 332 L CA -1.157 53.457 54.840 -0.377 0.000 0.813 332 L CB 1.389 42.747 42.059 -1.168 0.000 1.315 332 L HN 0.005 nan 8.230 nan 0.000 0.445 333 L N 0.749 121.856 121.223 -0.193 0.000 2.456 333 L HA 0.244 4.592 4.340 0.013 0.000 0.257 333 L C 1.328 178.210 176.870 0.021 0.000 1.162 333 L CA -0.311 54.503 54.840 -0.044 0.000 0.808 333 L CB 0.893 42.913 42.059 -0.065 0.000 1.136 333 L HN 0.575 nan 8.230 nan 0.000 0.466 334 I N 0.464 121.104 120.570 0.116 0.000 2.118 334 I HA -0.317 3.861 4.170 0.013 0.000 0.241 334 I C 1.711 177.852 176.117 0.041 0.000 1.070 334 I CA 1.475 62.875 61.300 0.167 0.000 1.327 334 I CB -0.188 37.885 38.000 0.122 0.000 1.034 334 I HN 0.743 nan 8.210 nan 0.000 0.405 335 D N 0.441 120.816 120.400 -0.041 0.000 2.218 335 D HA -0.156 4.491 4.640 0.013 0.000 0.204 335 D C 2.129 178.349 176.300 -0.134 0.000 0.976 335 D CA 1.027 54.964 54.000 -0.104 0.000 0.853 335 D CB -0.095 40.651 40.800 -0.089 0.000 0.939 335 D HN 0.457 nan 8.370 nan 0.000 0.481 336 E N -0.736 119.361 120.200 -0.171 0.000 2.046 336 E HA -0.117 4.241 4.350 0.013 0.000 0.190 336 E C 2.119 178.542 176.600 -0.294 0.000 0.982 336 E CA 0.525 56.759 56.400 -0.277 0.000 0.800 336 E CB -0.176 29.284 29.700 -0.401 0.000 0.756 336 E HN 0.410 nan 8.360 nan 0.000 0.449 337 W N 1.802 123.013 121.300 -0.148 0.000 2.363 337 W HA -0.153 4.514 4.660 0.012 0.000 0.296 337 W C 2.484 178.908 176.519 -0.158 0.000 1.212 337 W CA 0.716 57.958 57.345 -0.173 0.000 1.260 337 W CB 0.034 29.473 29.460 -0.035 0.000 1.131 337 W HN 0.016 nan 8.180 nan 0.000 0.530 338 K N 0.153 120.522 120.400 -0.052 0.000 2.057 338 K HA -0.206 4.121 4.320 0.013 0.000 0.207 338 K C 2.324 178.896 176.600 -0.047 0.000 1.049 338 K CA 1.722 57.767 56.287 -0.404 0.000 0.931 338 K CB -0.479 31.572 32.500 -0.749 0.000 0.714 338 K HN -0.021 nan 8.250 nan 0.000 0.440 339 S N 0.578 116.245 115.700 -0.055 0.000 2.368 339 S HA -0.066 4.412 4.470 0.013 0.000 0.224 339 S C 1.937 176.568 174.600 0.052 0.000 1.029 339 S CA 0.931 59.134 58.200 0.005 0.000 0.988 339 S CB -0.232 62.934 63.200 -0.057 0.000 0.838 339 S HN 0.340 nan 8.310 nan 0.000 0.462 340 L N 0.780 121.986 121.223 -0.027 0.000 2.012 340 L HA -0.133 4.215 4.340 0.013 0.000 0.210 340 L C 2.779 179.777 176.870 0.213 0.000 1.073 340 L CA 1.755 56.574 54.840 -0.035 0.000 0.748 340 L CB -1.108 40.695 42.059 -0.427 0.000 0.891 340 L HN 0.348 nan 8.230 nan 0.000 0.431 341 T N -1.488 113.265 114.554 0.331 0.000 2.708 341 T HA -0.264 4.094 4.350 0.013 0.000 0.266 341 T C 1.687 176.570 174.700 0.306 0.000 1.037 341 T CA 1.484 63.881 62.100 0.495 0.000 1.146 341 T CB -0.449 68.822 68.868 0.673 0.000 0.865 341 T HN 0.265 nan 8.240 nan 0.000 0.435 342 Y N 2.486 122.805 120.300 0.031 0.000 2.114 342 Y HA -0.233 4.325 4.550 0.014 0.000 0.282 342 Y C 2.081 177.877 175.900 -0.174 0.000 1.165 342 Y CA 1.610 59.468 58.100 -0.403 0.000 1.148 342 Y CB -0.606 37.549 38.460 -0.508 0.000 0.972 342 Y HN 0.157 nan 8.280 nan 0.000 0.504 343 D N -0.071 120.306 120.400 -0.038 0.000 2.133 343 D HA -0.178 4.470 4.640 0.013 0.000 0.195 343 D C 2.045 178.315 176.300 -0.049 0.000 0.997 343 D CA 1.637 55.598 54.000 -0.066 0.000 0.840 343 D CB -0.208 40.610 40.800 0.029 0.000 0.947 343 D HN 0.472 nan 8.370 nan 0.000 0.452 344 E N 0.225 120.451 120.200 0.043 0.000 2.150 344 E HA -0.068 4.290 4.350 0.013 0.000 0.193 344 E C 2.418 179.042 176.600 0.040 0.000 0.985 344 E CA 0.197 56.640 56.400 0.071 0.000 0.814 344 E CB -0.107 29.662 29.700 0.116 0.000 0.752 344 E HN 0.184 nan 8.360 nan 0.000 0.466 345 V N 2.531 122.422 119.914 -0.040 0.000 2.270 345 V HA -0.225 3.903 4.120 0.013 0.000 0.245 345 V C 2.539 178.588 176.094 -0.075 0.000 1.043 345 V CA 1.821 64.084 62.300 -0.061 0.000 1.014 345 V CB -0.652 31.095 31.823 -0.128 0.000 0.645 345 V HN 0.335 nan 8.190 nan 0.000 0.447 346 I N 0.077 120.491 120.570 -0.259 0.000 2.676 346 I HA -0.074 4.103 4.170 0.013 0.000 0.259 346 I C 2.189 178.267 176.117 -0.065 0.000 1.194 346 I CA 1.722 62.890 61.300 -0.220 0.000 1.473 346 I CB -0.520 37.218 38.000 -0.436 0.000 1.096 346 I HN 0.396 nan 8.210 nan 0.000 0.443 347 S N 0.361 116.046 115.700 -0.025 0.000 2.593 347 S HA 0.090 4.567 4.470 0.013 0.000 0.217 347 S C 0.640 175.276 174.600 0.059 0.000 0.966 347 S CA -0.590 57.617 58.200 0.012 0.000 0.914 347 S CB -0.832 62.373 63.200 0.009 0.000 0.776 347 S HN 0.446 nan 8.310 nan 0.000 0.523 348 F N 3.093 123.029 119.950 -0.024 0.000 2.608 348 F HA 0.391 4.927 4.527 0.015 0.000 0.380 348 F C -0.397 175.406 175.800 0.005 0.000 1.083 348 F CA -0.245 57.754 58.000 -0.001 0.000 1.266 348 F CB 0.605 39.612 39.000 0.012 0.000 1.076 348 F HN -0.063 nan 8.300 nan 0.000 0.574 349 V N 8.434 127.821 119.914 -0.879 0.000 2.409 349 V HA 0.354 4.482 4.120 0.013 0.000 0.291 349 V C -1.909 173.566 176.094 -1.031 0.000 1.020 349 V CA -1.635 60.265 62.300 -0.666 0.000 0.848 349 V CB 1.335 32.958 31.823 -0.334 0.000 0.990 349 V HN 0.697 nan 8.190 nan 0.000 0.430 350 P HA 0.332 nan 4.420 nan 0.000 0.272 350 P C -2.593 174.605 177.300 -0.170 0.000 1.240 350 P CA -1.155 61.784 63.100 -0.268 0.000 0.791 350 P CB -0.020 31.719 31.700 0.064 0.000 0.978 351 P HA 0.309 nan 4.420 nan 0.000 0.274 351 P C -2.262 175.024 177.300 -0.022 0.000 1.246 351 P CA -1.164 61.914 63.100 -0.035 0.000 0.795 351 P CB -1.264 30.443 31.700 0.011 0.000 1.006 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.092 63.100 -0.013 0.000 0.800 352 P CB 0.000 31.693 31.700 -0.012 0.000 0.726