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 3eaw_1_X DATA FIRST_RESID 26 DATA SEQUENCE PPHGELQYLG QIQHILRXGV RKDDRTGTGT LSVFGMQARY SLRDEFPLLT DATA SEQUENCE TKRVFWKGVL EELLWFIKGS TNAKELXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXGDLGPVY GFQWRHFGAE YRDMESDYSG QGVDQLQRVI DTIKTNPDDR DATA SEQUENCE RIIMCAWNPR DLPLMALPPC HALXQFYVVN SELSCQLYQR SGDMGLGVPF DATA SEQUENCE NIASYALLTY MIAHITGLKP GDFIHTLGDA HIYLNHIEPL KIQLQREPRP DATA SEQUENCE FPKLRILRKV EKIDDFKAED FQIEGYNPHP TIKME 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 26 P HA 0.000 nan 4.420 nan 0.000 0.216 26 P C 0.000 177.315 177.300 0.025 0.000 1.155 26 P CA 0.000 63.110 63.100 0.017 0.000 0.800 26 P CB 0.000 31.709 31.700 0.015 0.000 0.726 27 P HA 0.097 nan 4.420 nan 0.000 0.268 27 P C -0.059 177.289 177.300 0.080 0.000 1.208 27 P CA 0.136 63.268 63.100 0.054 0.000 0.777 27 P CB 0.674 32.399 31.700 0.043 0.000 0.875 28 H N 0.396 119.457 119.070 -0.014 0.000 2.928 28 H HA 0.046 4.601 4.556 -0.001 0.000 0.338 28 H C 1.677 177.013 175.328 0.013 0.000 1.047 28 H CA 1.032 57.051 56.048 -0.048 0.000 1.435 28 H CB 1.026 30.718 29.762 -0.118 0.000 1.428 28 H HN 0.658 nan 8.280 nan 0.000 0.590 29 G N 3.541 112.465 108.800 0.207 0.000 2.450 29 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.220 29 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.220 29 G C 1.317 176.538 174.900 0.534 0.000 1.130 29 G CA 0.725 46.052 45.100 0.379 0.000 0.760 29 G HN 0.785 nan 8.290 nan 0.000 0.557 30 E N 0.037 120.638 120.200 0.669 0.000 2.338 30 E HA 0.004 4.354 4.350 -0.001 0.000 0.197 30 E C 2.277 179.077 176.600 0.335 0.000 1.007 30 E CA 0.033 56.759 56.400 0.543 0.000 0.849 30 E CB -0.190 29.670 29.700 0.268 0.000 0.774 30 E HN 0.484 nan 8.360 nan 0.000 0.506 31 L N 0.541 121.891 121.223 0.212 0.000 2.261 31 L HA -0.223 4.116 4.340 -0.001 0.000 0.216 31 L C 2.431 179.373 176.870 0.121 0.000 1.114 31 L CA 1.099 56.012 54.840 0.122 0.000 0.777 31 L CB -0.337 41.764 42.059 0.070 0.000 0.910 31 L HN 0.227 nan 8.230 nan 0.000 0.440 32 Q N -1.082 118.810 119.800 0.154 0.000 2.049 32 Q HA -0.232 4.107 4.340 -0.001 0.000 0.198 32 Q C 2.099 178.197 176.000 0.162 0.000 0.971 32 Q CA 1.804 57.664 55.803 0.096 0.000 0.833 32 Q CB -0.309 28.427 28.738 -0.003 0.000 0.896 32 Q HN 0.494 nan 8.270 nan 0.000 0.434 33 Y N 1.473 121.893 120.300 0.200 0.000 2.097 33 Y HA -0.255 4.295 4.550 -0.001 0.000 0.282 33 Y C 1.857 177.830 175.900 0.121 0.000 1.152 33 Y CA 1.488 59.710 58.100 0.202 0.000 1.136 33 Y CB -0.124 38.509 38.460 0.289 0.000 0.975 33 Y HN -0.004 nan 8.280 nan 0.000 0.498 34 L N -0.315 120.953 121.223 0.075 0.000 2.046 34 L HA -0.182 4.158 4.340 -0.001 0.000 0.208 34 L C 2.762 179.581 176.870 -0.085 0.000 1.077 34 L CA 1.307 56.116 54.840 -0.051 0.000 0.747 34 L CB -1.286 40.805 42.059 0.054 0.000 0.896 34 L HN 0.427 nan 8.230 nan 0.000 0.432 35 G N -0.927 107.856 108.800 -0.028 0.000 2.432 35 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.219 35 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.219 35 G C 1.540 176.421 174.900 -0.032 0.000 1.135 35 G CA 0.374 45.458 45.100 -0.027 0.000 0.767 35 G HN 0.403 nan 8.290 nan 0.000 0.550 36 Q N -0.460 119.297 119.800 -0.072 0.000 2.083 36 Q HA 0.008 4.347 4.340 -0.001 0.000 0.198 36 Q C 2.616 178.565 176.000 -0.084 0.000 0.969 36 Q CA 0.580 56.349 55.803 -0.057 0.000 0.838 36 Q CB -0.107 28.580 28.738 -0.085 0.000 0.900 36 Q HN 0.348 nan 8.270 nan 0.000 0.436 37 I N 1.106 121.539 120.570 -0.230 0.000 2.127 37 I HA -0.329 3.841 4.170 -0.001 0.000 0.241 37 I C 2.486 178.549 176.117 -0.091 0.000 1.075 37 I CA 1.694 62.870 61.300 -0.206 0.000 1.334 37 I CB -1.290 36.526 38.000 -0.307 0.000 1.040 37 I HN 0.374 nan 8.210 nan 0.000 0.405 38 Q N -0.036 119.724 119.800 -0.067 0.000 2.135 38 Q HA -0.297 4.042 4.340 -0.001 0.000 0.204 38 Q C 2.373 178.374 176.000 0.002 0.000 0.981 38 Q CA 2.081 57.869 55.803 -0.024 0.000 0.856 38 Q CB -0.222 28.508 28.738 -0.013 0.000 0.902 38 Q HN 0.588 nan 8.270 nan 0.000 0.425 39 H N -0.195 118.837 119.070 -0.063 0.000 2.357 39 H HA -0.087 4.469 4.556 -0.001 0.000 0.301 39 H C 1.699 177.001 175.328 -0.044 0.000 1.082 39 H CA 1.865 57.883 56.048 -0.049 0.000 1.342 39 H CB 0.034 29.765 29.762 -0.053 0.000 1.389 39 H HN 0.272 nan 8.280 nan 0.000 0.511 40 I N 0.343 120.857 120.570 -0.094 0.000 2.252 40 I HA -0.231 3.938 4.170 -0.001 0.000 0.245 40 I C 2.468 178.509 176.117 -0.127 0.000 1.102 40 I CA 0.935 62.160 61.300 -0.126 0.000 1.385 40 I CB -1.212 36.756 38.000 -0.053 0.000 1.064 40 I HN 0.350 nan 8.210 nan 0.000 0.414 41 L N 0.084 121.255 121.223 -0.088 0.000 1.990 41 L HA -0.212 4.128 4.340 -0.001 0.000 0.213 41 L C 1.808 178.629 176.870 -0.082 0.000 1.072 41 L CA 1.303 56.103 54.840 -0.065 0.000 0.755 41 L CB -0.554 41.480 42.059 -0.042 0.000 0.889 41 L HN 0.189 nan 8.230 nan 0.000 0.432 45 V N 2.351 122.236 119.914 -0.048 0.000 2.612 45 V HA 0.548 4.667 4.120 -0.001 0.000 0.301 45 V C 0.323 176.392 176.094 -0.042 0.000 1.046 45 V CA -1.116 61.160 62.300 -0.040 0.000 0.946 45 V CB 1.753 33.558 31.823 -0.029 0.000 1.003 45 V HN 0.707 nan 8.190 nan 0.000 0.459 46 R N 3.349 123.825 120.500 -0.041 0.000 2.489 46 R HA 0.344 4.684 4.340 -0.001 0.000 0.287 46 R C -0.309 175.960 176.300 -0.051 0.000 1.053 46 R CA 0.015 56.088 56.100 -0.045 0.000 1.036 46 R CB 0.117 30.395 30.300 -0.036 0.000 0.966 46 R HN 0.608 nan 8.270 nan 0.000 0.432 47 K N 2.016 122.376 120.400 -0.068 0.000 2.550 47 K HA 0.172 4.491 4.320 -0.001 0.000 0.252 47 K C -1.439 175.104 176.600 -0.095 0.000 0.943 47 K CA -0.615 55.626 56.287 -0.077 0.000 0.806 47 K CB 1.614 34.064 32.500 -0.083 0.000 1.289 47 K HN 0.340 nan 8.250 nan 0.000 0.435 48 D N 2.384 122.741 120.400 -0.071 0.000 2.264 48 D HA 0.080 4.719 4.640 -0.001 0.000 0.249 48 D C -0.262 175.995 176.300 -0.071 0.000 1.070 48 D CA 0.104 54.069 54.000 -0.058 0.000 0.912 48 D CB 1.391 42.175 40.800 -0.028 0.000 1.193 48 D HN 0.613 nan 8.370 nan 0.000 0.427 49 D N -0.267 120.105 120.400 -0.047 0.000 2.451 49 D HA 0.101 4.740 4.640 -0.001 0.000 0.259 49 D C 1.087 177.394 176.300 0.012 0.000 1.201 49 D CA -0.536 53.447 54.000 -0.027 0.000 1.028 49 D CB 0.800 41.624 40.800 0.039 0.000 1.095 49 D HN 0.161 nan 8.370 nan 0.000 0.539 50 R N -1.369 119.148 120.500 0.028 0.000 2.159 50 R HA -0.208 4.132 4.340 -0.001 0.000 0.252 50 R C 1.791 178.108 176.300 0.027 0.000 1.144 50 R CA 2.654 58.773 56.100 0.032 0.000 0.961 50 R CB -0.675 29.653 30.300 0.047 0.000 0.877 50 R HN 0.767 nan 8.270 nan 0.000 0.444 51 T N -3.745 110.829 114.554 0.033 0.000 3.129 51 T HA 0.194 4.543 4.350 -0.001 0.000 0.251 51 T C 1.130 175.843 174.700 0.021 0.000 1.117 51 T CA 0.543 62.657 62.100 0.023 0.000 1.034 51 T CB 0.715 69.594 68.868 0.018 0.000 0.968 51 T HN 0.482 nan 8.240 nan 0.000 0.526 52 G N 1.015 109.829 108.800 0.023 0.000 2.143 52 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.249 52 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.249 52 G C 0.117 175.032 174.900 0.026 0.000 0.981 52 G CA 0.148 45.258 45.100 0.016 0.000 0.665 52 G HN 0.730 nan 8.290 nan 0.000 0.528 53 T N 0.958 115.546 114.554 0.056 0.000 2.907 53 T HA 0.545 4.894 4.350 -0.001 0.000 0.298 53 T C 0.987 175.748 174.700 0.100 0.000 1.017 53 T CA 0.361 62.517 62.100 0.093 0.000 1.118 53 T CB 1.771 70.721 68.868 0.136 0.000 0.948 53 T HN 1.030 nan 8.240 nan 0.000 0.531 54 G N 1.735 110.575 108.800 0.068 0.000 2.420 54 G HA2 0.555 4.515 3.960 -0.001 0.000 0.284 54 G HA3 0.555 4.515 3.960 -0.001 0.000 0.284 54 G C -0.029 174.835 174.900 -0.060 0.000 1.177 54 G CA -0.544 44.554 45.100 -0.002 0.000 0.841 54 G HN 0.873 nan 8.290 nan 0.000 0.527 55 T N -1.088 113.376 114.554 -0.150 0.000 2.883 55 T HA 0.647 4.997 4.350 -0.001 0.000 0.296 55 T C -0.465 174.163 174.700 -0.120 0.000 1.117 55 T CA -0.930 61.032 62.100 -0.230 0.000 1.006 55 T CB 1.486 70.102 68.868 -0.420 0.000 1.191 55 T HN 0.321 nan 8.240 nan 0.000 0.508 56 L N 1.878 123.051 121.223 -0.083 0.000 2.289 56 L HA 0.672 5.011 4.340 -0.001 0.000 0.285 56 L C 0.210 177.062 176.870 -0.030 0.000 1.049 56 L CA -0.700 54.108 54.840 -0.053 0.000 0.804 56 L CB 1.682 43.715 42.059 -0.044 0.000 1.195 56 L HN 0.839 nan 8.230 nan 0.000 0.428 57 S N 2.399 118.086 115.700 -0.021 0.000 2.526 57 S HA 0.771 5.240 4.470 -0.001 0.000 0.293 57 S C -0.994 173.625 174.600 0.031 0.000 1.092 57 S CA -0.481 57.733 58.200 0.024 0.000 0.980 57 S CB 1.896 65.103 63.200 0.011 0.000 1.048 57 S HN 0.262 nan 8.310 nan 0.000 0.483 58 V N 4.479 124.436 119.914 0.072 0.000 2.709 58 V HA 0.528 4.648 4.120 -0.001 0.000 0.308 58 V C -0.979 175.224 176.094 0.181 0.000 1.062 58 V CA -0.803 61.562 62.300 0.109 0.000 0.901 58 V CB 1.847 33.737 31.823 0.113 0.000 1.003 58 V HN 0.899 nan 8.190 nan 0.000 0.425 59 F N 3.626 123.582 119.950 0.011 0.000 2.404 59 F HA 0.697 5.223 4.527 -0.001 0.000 0.354 59 F C 0.599 176.394 175.800 -0.008 0.000 1.122 59 F CA 0.601 58.601 58.000 -0.001 0.000 1.080 59 F CB 1.167 40.170 39.000 0.005 0.000 1.131 59 F HN 0.809 nan 8.300 nan 0.000 0.471 60 G N 7.254 115.749 108.800 -0.509 0.000 3.269 60 G HA2 -0.102 3.857 3.960 -0.001 0.000 0.668 60 G HA3 -0.102 3.857 3.960 -0.001 0.000 0.668 60 G C -1.279 173.469 174.900 -0.253 0.000 1.100 60 G CA -0.545 44.276 45.100 -0.465 0.000 0.940 60 G HN 0.712 nan 8.290 nan 0.000 0.438 61 M N 1.115 120.563 119.600 -0.252 0.000 2.618 61 M HA 0.719 5.199 4.480 -0.001 0.000 0.281 61 M C -0.361 175.812 176.300 -0.211 0.000 1.267 61 M CA -0.861 54.319 55.300 -0.199 0.000 0.845 61 M CB 2.891 35.390 32.600 -0.168 0.000 1.732 61 M HN 0.667 nan 8.290 nan 0.000 0.461 62 Q N 0.759 120.454 119.800 -0.176 0.000 2.386 62 Q HA 0.813 5.152 4.340 -0.001 0.000 0.274 62 Q C -2.360 173.553 176.000 -0.145 0.000 1.011 62 Q CA -0.568 55.133 55.803 -0.171 0.000 0.867 62 Q CB 2.993 31.633 28.738 -0.163 0.000 1.409 62 Q HN 0.888 nan 8.270 nan 0.000 0.395 63 A N 2.831 125.570 122.820 -0.135 0.000 2.539 63 A HA 0.819 5.138 4.320 -0.001 0.000 0.296 63 A C -1.706 175.724 177.584 -0.257 0.000 1.073 63 A CA -0.692 51.242 52.037 -0.172 0.000 0.700 63 A CB 2.083 21.043 19.000 -0.067 0.000 1.296 63 A HN 0.682 nan 8.150 nan 0.000 0.405 64 R N 1.296 121.562 120.500 -0.391 0.000 2.439 64 R HA 0.584 4.923 4.340 -0.001 0.000 0.310 64 R C -2.098 173.927 176.300 -0.458 0.000 0.955 64 R CA -0.333 55.572 56.100 -0.325 0.000 0.853 64 R CB 0.958 31.135 30.300 -0.205 0.000 1.171 64 R HN 0.704 nan 8.270 nan 0.000 0.449 65 Y N 1.813 122.143 120.300 0.049 0.000 2.334 65 Y HA 0.225 4.775 4.550 -0.001 0.000 0.336 65 Y C 0.543 176.480 175.900 0.063 0.000 0.960 65 Y CA -0.454 57.700 58.100 0.090 0.000 1.164 65 Y CB 2.155 40.676 38.460 0.102 0.000 1.155 65 Y HN 0.508 nan 8.280 nan 0.000 0.478 66 S N 3.766 119.566 115.700 0.165 0.000 2.537 66 S HA 0.170 4.639 4.470 -0.001 0.000 0.286 66 S C 0.528 175.202 174.600 0.123 0.000 1.299 66 S CA -0.200 58.073 58.200 0.123 0.000 1.067 66 S CB 0.216 63.477 63.200 0.102 0.000 0.864 66 S HN 0.764 nan 8.310 nan 0.000 0.494 67 L N 4.796 126.092 121.223 0.121 0.000 2.857 67 L HA 0.302 4.642 4.340 -0.001 0.000 0.249 67 L C 0.682 177.644 176.870 0.152 0.000 1.172 67 L CA -0.129 54.812 54.840 0.169 0.000 0.980 67 L CB -0.049 42.108 42.059 0.164 0.000 1.299 67 L HN 0.488 nan 8.230 nan 0.000 0.535 68 R N 1.685 122.250 120.500 0.109 0.000 2.248 68 R HA 0.106 4.446 4.340 -0.001 0.000 0.337 68 R C -0.319 176.051 176.300 0.117 0.000 1.106 68 R CA -0.267 55.885 56.100 0.086 0.000 0.959 68 R CB 0.206 30.543 30.300 0.062 0.000 1.075 68 R HN 0.138 nan 8.270 nan 0.000 0.480 69 D N 1.203 121.689 120.400 0.143 0.000 3.039 69 D HA -0.203 4.436 4.640 -0.001 0.000 0.222 69 D C -0.057 176.339 176.300 0.160 0.000 1.179 69 D CA 1.847 55.934 54.000 0.145 0.000 0.880 69 D CB -0.504 40.355 40.800 0.097 0.000 1.115 69 D HN 0.825 nan 8.370 nan 0.000 0.416 70 E N -0.952 119.369 120.200 0.201 0.000 2.445 70 E HA 0.624 4.973 4.350 -0.001 0.000 0.279 70 E C -1.297 175.408 176.600 0.174 0.000 1.018 70 E CA -1.049 55.459 56.400 0.181 0.000 0.816 70 E CB 1.701 31.515 29.700 0.189 0.000 1.356 70 E HN -0.047 nan 8.360 nan 0.000 0.462 71 F N 1.801 121.656 119.950 -0.159 0.000 2.562 71 F HA 0.413 4.939 4.527 -0.001 0.000 0.319 71 F C -2.463 172.932 175.800 -0.675 0.000 1.154 71 F CA -2.494 55.281 58.000 -0.375 0.000 0.931 71 F CB 2.506 41.182 39.000 -0.540 0.000 1.198 71 F HN 0.214 nan 8.300 nan 0.000 0.444 72 P HA 0.091 nan 4.420 nan 0.000 0.226 72 P C -0.695 175.987 177.300 -1.030 0.000 1.783 72 P CA 0.022 62.095 63.100 -1.713 0.000 0.980 72 P CB 0.178 31.159 31.700 -1.199 0.000 1.967 73 L N 2.168 123.077 121.223 -0.523 0.000 2.261 73 L HA 0.218 4.557 4.340 -0.001 0.000 0.289 73 L C 0.103 177.099 176.870 0.209 0.000 1.059 73 L CA -0.578 54.175 54.840 -0.145 0.000 0.816 73 L CB 0.108 41.987 42.059 -0.301 0.000 1.191 73 L HN 0.067 nan 8.230 nan 0.000 0.431 74 L N 4.115 125.467 121.223 0.215 0.000 2.483 74 L HA 0.154 4.493 4.340 -0.001 0.000 0.275 74 L C 1.314 178.447 176.870 0.439 0.000 1.220 74 L CA 0.402 55.460 54.840 0.364 0.000 0.833 74 L CB 0.720 42.827 42.059 0.080 0.000 1.102 74 L HN 0.820 nan 8.230 nan 0.000 0.490 75 T N -5.137 109.629 114.554 0.354 0.000 2.985 75 T HA -0.040 4.309 4.350 -0.001 0.000 0.254 75 T C 1.342 176.179 174.700 0.229 0.000 1.021 75 T CA 0.371 62.628 62.100 0.261 0.000 0.957 75 T CB -0.053 68.929 68.868 0.190 0.000 1.047 75 T HN 0.721 nan 8.240 nan 0.000 0.511 76 T N 0.362 115.029 114.554 0.189 0.000 3.160 76 T HA 0.211 4.560 4.350 -0.001 0.000 0.257 76 T C 0.416 175.187 174.700 0.118 0.000 1.147 76 T CA -0.066 62.106 62.100 0.120 0.000 1.064 76 T CB -0.557 68.331 68.868 0.032 0.000 0.949 76 T HN 0.818 nan 8.240 nan 0.000 0.526 77 K N -0.225 120.268 120.400 0.156 0.000 2.575 77 K HA 0.441 4.761 4.320 -0.001 0.000 0.279 77 K C -1.235 175.464 176.600 0.164 0.000 0.969 77 K CA -1.233 55.138 56.287 0.140 0.000 0.868 77 K CB 1.493 34.062 32.500 0.116 0.000 1.457 77 K HN -0.033 nan 8.250 nan 0.000 0.426 78 R N 2.197 122.779 120.500 0.138 0.000 2.370 78 R HA 0.212 4.551 4.340 -0.001 0.000 0.309 78 R C -0.930 175.537 176.300 0.279 0.000 1.059 78 R CA -0.379 55.837 56.100 0.194 0.000 0.981 78 R CB 0.658 31.032 30.300 0.123 0.000 0.972 78 R HN 0.461 nan 8.270 nan 0.000 0.437 79 V N 5.913 126.075 119.914 0.414 0.000 2.539 79 V HA 0.154 4.273 4.120 -0.001 0.000 0.292 79 V C 0.049 176.406 176.094 0.439 0.000 1.045 79 V CA -0.600 61.914 62.300 0.356 0.000 0.945 79 V CB 1.307 33.292 31.823 0.270 0.000 0.993 79 V HN 0.633 nan 8.190 nan 0.000 0.464 80 F N 5.309 125.399 119.950 0.233 0.000 2.679 80 F HA 0.105 4.631 4.527 -0.001 0.000 0.351 80 F C 0.939 176.830 175.800 0.151 0.000 1.279 80 F CA -1.062 57.060 58.000 0.204 0.000 1.227 80 F CB -0.406 38.716 39.000 0.203 0.000 1.623 80 F HN 0.792 nan 8.300 nan 0.000 0.666 81 W N 3.694 124.999 121.300 0.010 0.000 2.335 81 W HA -0.295 4.365 4.660 -0.001 0.000 0.311 81 W C 1.508 177.806 176.519 -0.369 0.000 1.213 81 W CA 1.624 58.830 57.345 -0.231 0.000 1.274 81 W CB -0.057 29.265 29.460 -0.229 0.000 1.148 81 W HN 0.373 nan 8.180 nan 0.000 0.498 82 K N 0.361 120.494 120.400 -0.444 0.000 2.103 82 K HA -0.123 4.196 4.320 -0.001 0.000 0.207 82 K C 2.330 178.393 176.600 -0.895 0.000 1.048 82 K CA 2.191 58.124 56.287 -0.591 0.000 0.930 82 K CB -1.027 31.372 32.500 -0.170 0.000 0.716 82 K HN 0.221 nan 8.250 nan 0.000 0.444 83 G N -0.771 107.128 108.800 -1.503 0.000 2.430 83 G HA2 -0.126 3.833 3.960 -0.001 0.000 0.216 83 G HA3 -0.126 3.833 3.960 -0.001 0.000 0.216 83 G C 1.454 176.008 174.900 -0.577 0.000 1.146 83 G CA 0.594 45.018 45.100 -1.126 0.000 0.793 83 G HN 0.160 nan 8.290 nan 0.000 0.537 84 V N 0.861 120.322 119.914 -0.756 0.000 2.255 84 V HA -0.172 3.947 4.120 -0.001 0.000 0.247 84 V C 2.679 178.277 176.094 -0.827 0.000 1.051 84 V CA 1.765 63.494 62.300 -0.951 0.000 1.018 84 V CB -0.536 30.649 31.823 -1.064 0.000 0.641 84 V HN 0.358 nan 8.190 nan 0.000 0.445 85 L N 0.110 120.676 121.223 -1.095 0.000 1.989 85 L HA -0.172 4.167 4.340 -0.001 0.000 0.211 85 L C 2.389 178.931 176.870 -0.546 0.000 1.071 85 L CA 2.195 56.458 54.840 -0.961 0.000 0.749 85 L CB -0.778 40.601 42.059 -1.133 0.000 0.890 85 L HN 0.303 nan 8.230 nan 0.000 0.431 86 E N -0.386 119.534 120.200 -0.466 0.000 2.106 86 E HA -0.229 4.120 4.350 -0.001 0.000 0.192 86 E C 2.192 178.658 176.600 -0.224 0.000 0.984 86 E CA 1.332 57.558 56.400 -0.290 0.000 0.806 86 E CB -0.169 29.363 29.700 -0.281 0.000 0.750 86 E HN 0.613 nan 8.360 nan 0.000 0.458 87 E N -0.392 119.659 120.200 -0.248 0.000 2.107 87 E HA -0.164 4.186 4.350 -0.001 0.000 0.191 87 E C 2.002 178.520 176.600 -0.136 0.000 0.982 87 E CA 0.671 56.943 56.400 -0.213 0.000 0.809 87 E CB -0.050 29.608 29.700 -0.070 0.000 0.756 87 E HN 0.219 nan 8.360 nan 0.000 0.459 88 L N 1.169 122.352 121.223 -0.066 0.000 2.005 88 L HA -0.152 4.187 4.340 -0.001 0.000 0.207 88 L C 2.312 179.234 176.870 0.087 0.000 1.072 88 L CA 1.491 56.375 54.840 0.074 0.000 0.744 88 L CB -0.611 41.376 42.059 -0.119 0.000 0.895 88 L HN 0.187 nan 8.230 nan 0.000 0.433 89 L N -1.839 119.373 121.223 -0.019 0.000 2.089 89 L HA -0.290 4.049 4.340 -0.001 0.000 0.213 89 L C 2.404 179.341 176.870 0.113 0.000 1.079 89 L CA 1.894 56.767 54.840 0.055 0.000 0.758 89 L CB -0.813 41.261 42.059 0.026 0.000 0.891 89 L HN 0.537 nan 8.230 nan 0.000 0.433 90 W N 0.237 121.445 121.300 -0.154 0.000 2.388 90 W HA -0.178 4.482 4.660 -0.001 0.000 0.294 90 W C 2.200 178.613 176.519 -0.175 0.000 1.212 90 W CA 1.045 58.267 57.345 -0.205 0.000 1.271 90 W CB -0.252 28.984 29.460 -0.374 0.000 1.126 90 W HN -0.029 nan 8.180 nan 0.000 0.535 91 F N 0.437 120.374 119.950 -0.022 0.000 2.146 91 F HA -0.141 4.385 4.527 -0.001 0.000 0.298 91 F C 2.247 178.005 175.800 -0.070 0.000 1.096 91 F CA 1.422 59.261 58.000 -0.269 0.000 1.275 91 F CB -1.248 37.494 39.000 -0.430 0.000 1.008 91 F HN -0.182 nan 8.300 nan 0.000 0.480 92 I N -0.406 120.337 120.570 0.288 0.000 2.394 92 I HA -0.271 3.898 4.170 -0.001 0.000 0.251 92 I C 2.155 178.360 176.117 0.146 0.000 1.136 92 I CA 1.197 62.670 61.300 0.289 0.000 1.425 92 I CB -0.433 37.731 38.000 0.274 0.000 1.079 92 I HN 0.062 nan 8.210 nan 0.000 0.425 93 K N 0.673 121.114 120.400 0.069 0.000 2.283 93 K HA -0.049 4.270 4.320 -0.001 0.000 0.202 93 K C 1.398 177.995 176.600 -0.004 0.000 1.048 93 K CA 0.896 57.201 56.287 0.031 0.000 0.948 93 K CB -0.095 32.412 32.500 0.011 0.000 0.742 93 K HN 0.479 nan 8.250 nan 0.000 0.458 94 G N 0.864 109.621 108.800 -0.072 0.000 2.159 94 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.256 94 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.256 94 G C 0.144 174.981 174.900 -0.106 0.000 0.977 94 G CA 0.468 45.530 45.100 -0.063 0.000 0.652 94 G HN 0.364 nan 8.290 nan 0.000 0.531 95 S N 0.072 115.552 115.700 -0.367 0.000 2.568 95 S HA 0.494 4.963 4.470 -0.001 0.000 0.282 95 S C 1.476 175.828 174.600 -0.413 0.000 1.338 95 S CA 1.357 59.352 58.200 -0.343 0.000 1.045 95 S CB 0.709 63.664 63.200 -0.408 0.000 0.873 95 S HN 1.261 nan 8.310 nan 0.000 0.516 96 T N 1.045 115.582 114.554 -0.029 0.000 3.252 96 T HA 0.291 4.640 4.350 -0.001 0.000 0.286 96 T C 0.010 174.850 174.700 0.234 0.000 1.013 96 T CA -0.561 61.568 62.100 0.048 0.000 0.914 96 T CB -0.755 68.103 68.868 -0.016 0.000 1.131 96 T HN 0.630 nan 8.240 nan 0.000 0.529 97 N N 0.854 119.743 118.700 0.315 0.000 2.546 97 N HA 0.483 5.222 4.740 -0.001 0.000 0.238 97 N C 1.376 177.116 175.510 0.382 0.000 0.984 97 N CA -0.182 53.050 53.050 0.302 0.000 0.935 97 N CB 1.077 39.707 38.487 0.238 0.000 1.122 97 N HN 0.241 nan 8.380 nan 0.000 0.510 98 A N 4.147 127.102 122.820 0.225 0.000 2.024 98 A HA -0.151 4.169 4.320 -0.001 0.000 0.220 98 A C 1.958 179.484 177.584 -0.097 0.000 1.164 98 A CA 1.187 53.223 52.037 -0.002 0.000 0.643 98 A CB -0.133 18.843 19.000 -0.040 0.000 0.806 98 A HN 0.718 nan 8.150 nan 0.000 0.451 99 K N -0.385 120.017 120.400 0.004 0.000 2.211 99 K HA -0.119 4.200 4.320 -0.001 0.000 0.203 99 K C 1.471 178.064 176.600 -0.011 0.000 1.050 99 K CA 1.290 57.569 56.287 -0.013 0.000 0.945 99 K CB -0.109 32.403 32.500 0.020 0.000 0.732 99 K HN 0.624 nan 8.250 nan 0.000 0.451 100 E N 0.414 120.648 120.200 0.058 0.000 2.418 100 E HA -0.067 4.283 4.350 -0.001 0.000 0.197 100 E C 0.261 176.806 176.600 -0.091 0.000 1.026 100 E CA 0.291 56.743 56.400 0.086 0.000 0.862 100 E CB 0.188 30.061 29.700 0.289 0.000 0.799 100 E HN 0.037 nan 8.360 nan 0.000 0.518 130 D N 1.378 121.827 120.400 0.082 0.000 2.453 130 D HA 0.263 4.902 4.640 -0.001 0.000 0.223 130 D C 1.718 178.093 176.300 0.125 0.000 1.183 130 D CA -0.473 53.601 54.000 0.123 0.000 0.933 130 D CB 0.610 41.469 40.800 0.100 0.000 1.038 130 D HN 0.215 nan 8.370 nan 0.000 0.513 131 L N 2.498 123.794 121.223 0.123 0.000 2.376 131 L HA 0.150 4.490 4.340 -0.001 0.000 0.219 131 L C 1.593 178.469 176.870 0.010 0.000 1.133 131 L CA 0.523 55.404 54.840 0.069 0.000 0.816 131 L CB -0.773 41.342 42.059 0.094 0.000 0.933 131 L HN 0.578 nan 8.230 nan 0.000 0.449 132 G N -0.263 108.539 108.800 0.004 0.000 2.796 132 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.571 132 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.571 132 G C -2.703 171.783 174.900 -0.689 0.000 1.370 132 G CA -1.057 43.869 45.100 -0.290 0.000 0.856 132 G HN 0.004 nan 8.290 nan 0.000 0.538 133 P HA 0.352 nan 4.420 nan 0.000 0.259 133 P C 0.462 177.620 177.300 -0.236 0.000 1.211 133 P CA -0.065 62.654 63.100 -0.636 0.000 0.810 133 P CB 0.482 31.911 31.700 -0.452 0.000 0.815 134 V N 3.899 123.703 119.914 -0.184 0.000 3.547 134 V HA 0.219 4.338 4.120 -0.001 0.000 0.289 134 V C 1.475 177.484 176.094 -0.142 0.000 1.226 134 V CA -0.422 61.758 62.300 -0.200 0.000 0.966 134 V CB -0.186 31.554 31.823 -0.137 0.000 1.255 134 V HN 0.427 nan 8.190 nan 0.000 0.466 135 Y N 0.832 121.028 120.300 -0.174 0.000 2.315 135 Y HA -0.128 4.421 4.550 -0.001 0.000 0.288 135 Y C 2.436 177.927 175.900 -0.682 0.000 1.154 135 Y CA 0.963 58.602 58.100 -0.768 0.000 1.229 135 Y CB -0.578 36.787 38.460 -1.826 0.000 0.980 135 Y HN 0.776 nan 8.280 nan 0.000 0.540 136 G N -0.008 108.746 108.800 -0.076 0.000 2.414 136 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.215 136 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.215 136 G C 1.437 176.341 174.900 0.007 0.000 1.188 136 G CA 0.692 45.762 45.100 -0.049 0.000 0.783 136 G HN 0.414 nan 8.290 nan 0.000 0.537 137 F N 1.559 121.435 119.950 -0.124 0.000 2.161 137 F HA -0.106 4.420 4.527 -0.001 0.000 0.300 137 F C 3.002 178.825 175.800 0.038 0.000 1.089 137 F CA 2.016 59.977 58.000 -0.067 0.000 1.282 137 F CB 0.069 38.927 39.000 -0.237 0.000 1.010 137 F HN 0.217 nan 8.300 nan 0.000 0.485 138 Q N -1.590 118.328 119.800 0.198 0.000 2.137 138 Q HA -0.159 4.180 4.340 -0.001 0.000 0.198 138 Q C 1.891 178.074 176.000 0.305 0.000 0.960 138 Q CA 1.355 57.308 55.803 0.251 0.000 0.847 138 Q CB -0.519 28.417 28.738 0.330 0.000 0.915 138 Q HN 0.412 nan 8.270 nan 0.000 0.448 139 W N 0.988 122.308 121.300 0.034 0.000 2.402 139 W HA -0.054 4.605 4.660 -0.001 0.000 0.286 139 W C 1.711 178.180 176.519 -0.083 0.000 1.221 139 W CA 0.801 58.147 57.345 0.002 0.000 1.257 139 W CB 0.096 29.562 29.460 0.011 0.000 1.120 139 W HN 0.092 nan 8.180 nan 0.000 0.551 140 R N -1.994 118.490 120.500 -0.025 0.000 2.316 140 R HA 0.107 4.446 4.340 -0.001 0.000 0.201 140 R C 0.050 175.926 176.300 -0.707 0.000 0.888 140 R CA 0.633 56.498 56.100 -0.393 0.000 1.041 140 R CB -0.450 29.501 30.300 -0.583 0.000 1.115 140 R HN 0.200 nan 8.270 nan 0.000 0.559 141 H N -0.317 118.584 119.070 -0.281 0.000 2.716 141 H HA 0.157 4.713 4.556 -0.001 0.000 0.230 141 H C -0.926 174.208 175.328 -0.322 0.000 1.401 141 H CA -1.032 54.728 56.048 -0.480 0.000 1.168 141 H CB -0.237 28.866 29.762 -1.099 0.000 1.935 141 H HN -0.097 nan 8.280 nan 0.000 0.538 142 F N 2.258 122.137 119.950 -0.118 0.000 2.487 142 F HA 0.413 4.939 4.527 -0.001 0.000 0.364 142 F C 1.214 177.005 175.800 -0.015 0.000 1.126 142 F CA 0.818 58.797 58.000 -0.035 0.000 1.135 142 F CB -0.131 38.898 39.000 0.048 0.000 1.127 142 F HN 0.620 nan 8.300 nan 0.000 0.559 143 G N 3.711 112.497 108.800 -0.024 0.000 2.232 143 G HA2 -0.105 3.854 3.960 -0.001 0.000 0.226 143 G HA3 -0.105 3.854 3.960 -0.001 0.000 0.226 143 G C 0.359 175.260 174.900 0.001 0.000 0.996 143 G CA -0.120 44.869 45.100 -0.185 0.000 0.626 143 G HN 1.302 nan 8.290 nan 0.000 0.509 144 A N 0.691 123.558 122.820 0.079 0.000 2.488 144 A HA 0.516 4.836 4.320 -0.001 0.000 0.249 144 A C 0.545 178.327 177.584 0.330 0.000 1.083 144 A CA 0.571 52.713 52.037 0.174 0.000 0.768 144 A CB 0.252 19.349 19.000 0.163 0.000 1.017 144 A HN 0.497 nan 8.150 nan 0.000 0.496 145 E N 1.156 121.513 120.200 0.262 0.000 2.344 145 E HA 0.086 4.435 4.350 -0.001 0.000 0.270 145 E C -1.342 175.468 176.600 0.350 0.000 1.021 145 E CA 0.003 56.551 56.400 0.246 0.000 0.887 145 E CB 0.355 30.140 29.700 0.142 0.000 0.997 145 E HN 0.576 nan 8.360 nan 0.000 0.429 146 Y N 5.142 125.479 120.300 0.062 0.000 2.404 146 Y HA 0.199 4.748 4.550 -0.001 0.000 0.344 146 Y C 0.359 176.264 175.900 0.008 0.000 0.970 146 Y CA -0.270 57.759 58.100 -0.118 0.000 1.180 146 Y CB 0.413 38.455 38.460 -0.697 0.000 1.138 146 Y HN 0.538 nan 8.280 nan 0.000 0.510 147 R N 2.407 122.735 120.500 -0.287 0.000 1.371 147 R HA 0.129 4.468 4.340 -0.001 0.000 0.100 147 R C -0.011 175.879 176.300 -0.684 0.000 1.357 147 R CA 0.214 56.103 56.100 -0.351 0.000 1.953 147 R CB -0.246 29.961 30.300 -0.155 0.000 0.918 147 R HN 0.747 nan 8.270 nan 0.000 0.642 148 D N 0.708 120.870 120.400 -0.397 0.000 2.387 148 D HA 0.024 4.663 4.640 -0.001 0.000 0.255 148 D C 0.942 177.138 176.300 -0.173 0.000 1.081 148 D CA -0.348 53.467 54.000 -0.309 0.000 0.994 148 D CB 0.917 41.641 40.800 -0.126 0.000 1.127 148 D HN 0.379 nan 8.370 nan 0.000 0.513 149 M N -1.003 118.618 119.600 0.036 0.000 2.460 149 M HA -0.008 4.471 4.480 -0.001 0.000 0.263 149 M C 0.942 177.366 176.300 0.207 0.000 1.071 149 M CA 1.160 56.604 55.300 0.240 0.000 1.096 149 M CB -0.229 32.507 32.600 0.227 0.000 1.408 149 M HN 0.179 nan 8.290 nan 0.000 0.463 150 E N 0.972 121.232 120.200 0.101 0.000 2.447 150 E HA 0.194 4.543 4.350 -0.001 0.000 0.195 150 E C 0.665 177.272 176.600 0.013 0.000 1.028 150 E CA 0.091 56.530 56.400 0.065 0.000 0.876 150 E CB 0.170 29.886 29.700 0.026 0.000 0.885 150 E HN 0.498 nan 8.360 nan 0.000 0.500 151 S N 1.220 116.896 115.700 -0.041 0.000 2.695 151 S HA -0.029 4.441 4.470 -0.001 0.000 0.250 151 S C 0.313 174.685 174.600 -0.381 0.000 1.355 151 S CA 0.201 58.236 58.200 -0.276 0.000 0.965 151 S CB 0.174 63.071 63.200 -0.506 0.000 0.987 151 S HN 0.094 nan 8.310 nan 0.000 0.576 152 D N -0.325 119.690 120.400 -0.642 0.000 2.389 152 D HA 0.329 4.968 4.640 -0.001 0.000 0.256 152 D C -1.434 174.568 176.300 -0.497 0.000 1.239 152 D CA -0.339 53.414 54.000 -0.412 0.000 0.925 152 D CB 0.131 40.803 40.800 -0.213 0.000 1.145 152 D HN 0.433 nan 8.370 nan 0.000 0.542 153 Y N 0.977 121.205 120.300 -0.120 0.000 2.751 153 Y HA 0.297 4.847 4.550 -0.001 0.000 0.289 153 Y C 0.716 176.500 175.900 -0.193 0.000 1.110 153 Y CA -0.686 57.249 58.100 -0.275 0.000 1.251 153 Y CB 0.363 38.381 38.460 -0.736 0.000 1.178 153 Y HN 0.120 nan 8.280 nan 0.000 0.540 154 S N 0.551 116.279 115.700 0.046 0.000 2.533 154 S HA 0.297 4.766 4.470 -0.001 0.000 0.282 154 S C 1.393 176.044 174.600 0.084 0.000 1.304 154 S CA 0.448 58.705 58.200 0.096 0.000 1.063 154 S CB 0.700 63.937 63.200 0.060 0.000 0.881 154 S HN 0.866 nan 8.310 nan 0.000 0.493 155 G N 2.328 111.193 108.800 0.108 0.000 2.186 155 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.266 155 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.266 155 G C -0.136 174.816 174.900 0.087 0.000 0.982 155 G CA 0.257 45.406 45.100 0.083 0.000 0.670 155 G HN 0.685 nan 8.290 nan 0.000 0.533 156 Q N -0.263 119.611 119.800 0.123 0.000 2.307 156 Q HA 0.542 4.881 4.340 -0.001 0.000 0.262 156 Q C 0.712 176.790 176.000 0.129 0.000 0.961 156 Q CA 0.150 56.023 55.803 0.117 0.000 0.882 156 Q CB 1.678 30.503 28.738 0.145 0.000 1.264 156 Q HN 1.509 nan 8.270 nan 0.000 0.446 157 G N 0.399 109.240 108.800 0.068 0.000 2.829 157 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.628 157 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.628 157 G C -0.590 174.326 174.900 0.027 0.000 1.412 157 G CA -0.850 44.261 45.100 0.019 0.000 0.864 157 G HN 0.498 nan 8.290 nan 0.000 0.544 158 V N 1.099 121.016 119.914 0.006 0.000 2.521 158 V HA 0.274 4.394 4.120 -0.001 0.000 0.286 158 V C 0.691 176.842 176.094 0.096 0.000 1.034 158 V CA 0.434 62.774 62.300 0.067 0.000 1.045 158 V CB 1.581 33.476 31.823 0.119 0.000 0.974 158 V HN 0.749 nan 8.190 nan 0.000 0.480 159 D N 4.305 124.738 120.400 0.054 0.000 2.483 159 D HA 0.128 4.768 4.640 -0.001 0.000 0.220 159 D C 1.222 177.547 176.300 0.042 0.000 1.173 159 D CA 0.131 54.140 54.000 0.015 0.000 0.964 159 D CB 0.864 41.658 40.800 -0.010 0.000 1.046 159 D HN 0.606 nan 8.370 nan 0.000 0.517 160 Q N 1.539 121.390 119.800 0.084 0.000 2.135 160 Q HA -0.196 4.144 4.340 -0.001 0.000 0.204 160 Q C 1.707 177.688 176.000 -0.033 0.000 0.981 160 Q CA 1.023 56.865 55.803 0.064 0.000 0.856 160 Q CB 0.175 28.961 28.738 0.080 0.000 0.902 160 Q HN 0.446 nan 8.270 nan 0.000 0.425 161 L N 0.568 121.747 121.223 -0.074 0.000 2.044 161 L HA -0.174 4.166 4.340 -0.001 0.000 0.205 161 L C 2.304 179.117 176.870 -0.095 0.000 1.075 161 L CA 1.822 56.575 54.840 -0.145 0.000 0.747 161 L CB -0.467 41.513 42.059 -0.130 0.000 0.903 161 L HN 0.070 nan 8.230 nan 0.000 0.435 162 Q N 0.026 119.799 119.800 -0.046 0.000 2.119 162 Q HA -0.228 4.112 4.340 -0.001 0.000 0.201 162 Q C 2.455 178.435 176.000 -0.032 0.000 0.972 162 Q CA 1.911 57.695 55.803 -0.032 0.000 0.847 162 Q CB -0.304 28.428 28.738 -0.011 0.000 0.903 162 Q HN 0.533 nan 8.270 nan 0.000 0.433 163 R N -0.961 119.528 120.500 -0.018 0.000 2.091 163 R HA -0.117 4.223 4.340 -0.001 0.000 0.238 163 R C 1.988 178.273 176.300 -0.025 0.000 1.136 163 R CA 1.554 57.651 56.100 -0.005 0.000 0.959 163 R CB -0.417 29.899 30.300 0.026 0.000 0.856 163 R HN 0.206 nan 8.270 nan 0.000 0.437 164 V N 1.271 121.154 119.914 -0.052 0.000 2.287 164 V HA -0.285 3.834 4.120 -0.001 0.000 0.248 164 V C 2.370 178.383 176.094 -0.136 0.000 1.053 164 V CA 1.729 63.973 62.300 -0.093 0.000 1.027 164 V CB -0.375 31.350 31.823 -0.164 0.000 0.646 164 V HN 0.347 nan 8.190 nan 0.000 0.447 165 I N 0.082 120.567 120.570 -0.142 0.000 2.179 165 I HA -0.197 3.973 4.170 -0.001 0.000 0.242 165 I C 2.297 178.368 176.117 -0.077 0.000 1.088 165 I CA 1.691 62.916 61.300 -0.126 0.000 1.357 165 I CB -1.422 36.528 38.000 -0.085 0.000 1.051 165 I HN 0.351 nan 8.210 nan 0.000 0.409 166 D N 0.571 120.939 120.400 -0.053 0.000 2.117 166 D HA -0.127 4.512 4.640 -0.001 0.000 0.197 166 D C 2.195 178.476 176.300 -0.031 0.000 0.987 166 D CA 1.540 55.520 54.000 -0.034 0.000 0.829 166 D CB -0.246 40.542 40.800 -0.020 0.000 0.961 166 D HN 0.266 nan 8.370 nan 0.000 0.460 167 T N 0.848 115.384 114.554 -0.030 0.000 2.821 167 T HA -0.046 4.303 4.350 -0.001 0.000 0.267 167 T C 2.212 176.894 174.700 -0.031 0.000 1.046 167 T CA 0.398 62.486 62.100 -0.021 0.000 1.139 167 T CB -0.131 68.734 68.868 -0.005 0.000 0.871 167 T HN 0.145 nan 8.240 nan 0.000 0.454 168 I N 1.603 122.144 120.570 -0.049 0.000 2.208 168 I HA -0.198 3.972 4.170 -0.001 0.000 0.245 168 I C 2.506 178.594 176.117 -0.048 0.000 1.097 168 I CA 1.327 62.594 61.300 -0.055 0.000 1.363 168 I CB -0.226 37.723 38.000 -0.086 0.000 1.051 168 I HN 0.336 nan 8.210 nan 0.000 0.413 169 K N 0.046 120.419 120.400 -0.046 0.000 2.426 169 K HA 0.055 4.374 4.320 -0.001 0.000 0.193 169 K C 1.487 178.068 176.600 -0.032 0.000 1.028 169 K CA 1.264 57.528 56.287 -0.039 0.000 1.047 169 K CB -0.114 32.362 32.500 -0.039 0.000 0.821 169 K HN 0.364 nan 8.250 nan 0.000 0.513 170 T N -2.450 112.088 114.554 -0.028 0.000 3.000 170 T HA 0.064 4.413 4.350 -0.001 0.000 0.248 170 T C 0.612 175.299 174.700 -0.022 0.000 1.034 170 T CA -0.078 62.008 62.100 -0.022 0.000 1.060 170 T CB -0.089 68.769 68.868 -0.016 0.000 0.983 170 T HN 0.299 nan 8.240 nan 0.000 0.482 171 N N 1.433 120.118 118.700 -0.025 0.000 2.751 171 N HA 0.216 4.955 4.740 -0.001 0.000 0.234 171 N C -2.499 172.989 175.510 -0.037 0.000 1.403 171 N CA -1.353 51.681 53.050 -0.027 0.000 0.747 171 N CB 1.770 40.246 38.487 -0.019 0.000 1.326 171 N HN -0.036 nan 8.380 nan 0.000 0.532 172 P HA -0.091 nan 4.420 nan 0.000 0.223 172 P C 0.217 177.457 177.300 -0.100 0.000 1.144 172 P CA 1.008 64.067 63.100 -0.069 0.000 0.783 172 P CB 0.398 32.054 31.700 -0.073 0.000 0.771 173 D N -0.596 119.753 120.400 -0.086 0.000 2.347 173 D HA -0.045 4.594 4.640 -0.001 0.000 0.215 173 D C 0.689 176.946 176.300 -0.071 0.000 0.976 173 D CA 0.579 54.518 54.000 -0.102 0.000 0.884 173 D CB -0.536 40.221 40.800 -0.071 0.000 0.915 173 D HN 0.177 nan 8.370 nan 0.000 0.526 174 D N 0.648 121.024 120.400 -0.039 0.000 2.488 174 D HA -0.022 4.617 4.640 -0.001 0.000 0.238 174 D C 0.745 177.052 176.300 0.012 0.000 1.138 174 D CA 0.155 54.150 54.000 -0.008 0.000 0.873 174 D CB 0.709 41.511 40.800 0.002 0.000 1.183 174 D HN -0.027 nan 8.370 nan 0.000 0.458 175 R N 2.166 122.681 120.500 0.026 0.000 2.359 175 R HA 0.168 4.508 4.340 -0.001 0.000 0.231 175 R C 0.671 177.000 176.300 0.048 0.000 0.913 175 R CA 0.127 56.257 56.100 0.049 0.000 1.075 175 R CB 0.567 30.892 30.300 0.042 0.000 1.087 175 R HN 0.212 nan 8.270 nan 0.000 0.515 176 R N 0.515 121.041 120.500 0.045 0.000 2.662 176 R HA 0.282 4.621 4.340 -0.001 0.000 0.396 176 R C -0.425 175.912 176.300 0.062 0.000 1.096 176 R CA -0.134 55.992 56.100 0.044 0.000 1.081 176 R CB 0.642 30.964 30.300 0.037 0.000 1.382 176 R HN 0.067 nan 8.270 nan 0.000 0.580 177 I N 2.283 122.906 120.570 0.087 0.000 2.243 177 I HA 0.241 4.411 4.170 -0.001 0.000 0.297 177 I C -0.254 175.969 176.117 0.178 0.000 1.161 177 I CA 0.207 61.585 61.300 0.129 0.000 1.298 177 I CB 0.004 38.104 38.000 0.166 0.000 1.475 177 I HN 0.051 nan 8.210 nan 0.000 0.561 178 I N 5.793 126.435 120.570 0.119 0.000 2.582 178 I HA 0.472 4.642 4.170 -0.001 0.000 0.292 178 I C -0.539 175.613 176.117 0.059 0.000 1.066 178 I CA -0.542 60.797 61.300 0.066 0.000 1.053 178 I CB 2.519 40.531 38.000 0.019 0.000 1.241 178 I HN 0.487 nan 8.210 nan 0.000 0.421 179 M N 5.865 125.476 119.600 0.017 0.000 2.327 179 M HA 0.571 5.051 4.480 -0.001 0.000 0.298 179 M C -1.772 174.490 176.300 -0.063 0.000 1.065 179 M CA -0.166 55.115 55.300 -0.030 0.000 0.916 179 M CB 1.678 34.208 32.600 -0.117 0.000 1.630 179 M HN 0.667 nan 8.290 nan 0.000 0.442 180 C N 3.189 122.446 119.300 -0.072 0.000 2.454 180 C HA 0.975 5.435 4.460 -0.001 0.000 0.336 180 C C 0.036 174.959 174.990 -0.111 0.000 1.189 180 C CA -0.599 58.270 59.018 -0.248 0.000 1.877 180 C CB 1.283 28.648 27.740 -0.624 0.000 2.348 180 C HN 0.894 nan 8.230 nan 0.000 0.508 181 A N 2.025 124.717 122.820 -0.214 0.000 2.365 181 A HA 0.826 5.145 4.320 -0.001 0.000 0.318 181 A C -1.175 176.332 177.584 -0.129 0.000 1.091 181 A CA -0.375 51.658 52.037 -0.007 0.000 0.763 181 A CB 0.918 19.764 19.000 -0.256 0.000 1.248 181 A HN 0.909 nan 8.150 nan 0.000 0.442 182 W N 1.562 122.982 121.300 0.200 0.000 2.627 182 W HA 0.267 4.927 4.660 -0.001 0.000 0.339 182 W C -0.103 176.618 176.519 0.337 0.000 1.058 182 W CA -0.782 56.696 57.345 0.222 0.000 1.223 182 W CB 1.737 31.278 29.460 0.134 0.000 1.389 182 W HN 0.771 nan 8.180 nan 0.000 0.541 183 N N 3.315 122.283 118.700 0.446 0.000 2.452 183 N HA 0.077 4.817 4.740 -0.001 0.000 0.266 183 N C -1.608 174.033 175.510 0.218 0.000 1.175 183 N CA -1.298 51.914 53.050 0.270 0.000 0.945 183 N CB 1.474 40.068 38.487 0.178 0.000 1.063 183 N HN -0.018 nan 8.380 nan 0.000 0.472 184 P HA -0.180 nan 4.420 nan 0.000 0.217 184 P C 0.954 178.292 177.300 0.062 0.000 1.148 184 P CA 1.519 64.650 63.100 0.051 0.000 0.828 184 P CB 0.114 31.794 31.700 -0.033 0.000 0.783 185 R N -0.811 119.730 120.500 0.068 0.000 2.235 185 R HA -0.043 4.296 4.340 -0.001 0.000 0.213 185 R C 1.115 177.468 176.300 0.088 0.000 1.059 185 R CA 1.274 57.412 56.100 0.064 0.000 0.997 185 R CB -0.992 29.341 30.300 0.055 0.000 0.884 185 R HN 0.110 nan 8.270 nan 0.000 0.462 186 D N 1.336 121.815 120.400 0.132 0.000 2.277 186 D HA -0.021 4.619 4.640 -0.001 0.000 0.208 186 D C 2.008 178.387 176.300 0.133 0.000 0.962 186 D CA 0.702 54.796 54.000 0.157 0.000 0.865 186 D CB 0.040 40.986 40.800 0.244 0.000 0.939 186 D HN 0.259 nan 8.370 nan 0.000 0.510 187 L N 0.902 122.186 121.223 0.103 0.000 1.994 187 L HA -0.118 4.221 4.340 -0.001 0.000 0.208 187 L C -0.315 176.578 176.870 0.039 0.000 1.071 187 L CA 1.220 56.087 54.840 0.046 0.000 0.745 187 L CB -1.775 40.286 42.059 0.003 0.000 0.892 187 L HN 0.055 nan 8.230 nan 0.000 0.431 188 P HA -0.095 nan 4.420 nan 0.000 0.226 188 P C 1.873 179.199 177.300 0.044 0.000 1.153 188 P CA 0.946 64.067 63.100 0.036 0.000 0.777 188 P CB 0.129 31.848 31.700 0.032 0.000 0.794 189 L N -1.588 119.669 121.223 0.057 0.000 2.093 189 L HA 0.001 4.340 4.340 -0.001 0.000 0.208 189 L C 1.488 178.393 176.870 0.060 0.000 1.085 189 L CA 1.158 56.033 54.840 0.060 0.000 0.755 189 L CB -0.211 41.892 42.059 0.073 0.000 0.904 189 L HN 0.071 nan 8.230 nan 0.000 0.435 190 M N -3.517 116.124 119.600 0.068 0.000 2.682 190 M HA 0.575 5.054 4.480 -0.001 0.000 0.272 190 M C -1.136 175.204 176.300 0.067 0.000 1.232 190 M CA -0.942 54.398 55.300 0.067 0.000 0.849 190 M CB 1.539 34.185 32.600 0.077 0.000 1.695 190 M HN -0.275 nan 8.290 nan 0.000 0.481 191 A N 1.773 124.630 122.820 0.062 0.000 2.425 191 A HA 0.615 4.934 4.320 -0.001 0.000 0.249 191 A C 0.446 178.081 177.584 0.086 0.000 1.084 191 A CA -0.522 51.552 52.037 0.061 0.000 0.781 191 A CB -0.323 18.708 19.000 0.051 0.000 1.019 191 A HN 1.208 nan 8.150 nan 0.000 0.490 192 L N 1.165 122.445 121.223 0.094 0.000 3.943 192 L HA -0.133 4.206 4.340 -0.001 0.000 0.529 192 L C -2.010 174.976 176.870 0.193 0.000 1.173 192 L CA -0.334 54.592 54.840 0.143 0.000 0.737 192 L CB -1.773 40.364 42.059 0.130 0.000 1.321 192 L HN 0.588 nan 8.230 nan 0.000 0.794 193 P HA 0.330 nan 4.420 nan 0.000 0.278 193 P C -2.315 175.253 177.300 0.448 0.000 1.238 193 P CA -1.350 61.923 63.100 0.288 0.000 0.794 193 P CB 0.312 32.184 31.700 0.286 0.000 0.955 194 P HA 0.025 nan 4.420 nan 0.000 0.271 194 P C 0.309 177.645 177.300 0.061 0.000 1.216 194 P CA -0.351 62.870 63.100 0.202 0.000 0.776 194 P CB 0.082 31.849 31.700 0.113 0.000 0.881 195 C N 2.021 121.108 119.300 -0.355 0.000 2.741 195 C HA 0.087 4.546 4.460 -0.001 0.000 0.403 195 C C 1.940 176.722 174.990 -0.347 0.000 1.282 195 C CA 0.113 58.544 59.018 -0.979 0.000 2.053 195 C CB -1.165 25.967 27.740 -1.014 0.000 2.731 195 C HN 0.758 nan 8.230 nan 0.000 0.680 196 H N 1.230 120.097 119.070 -0.338 0.000 2.399 196 H HA 0.414 4.969 4.556 -0.001 0.000 0.300 196 H C 0.732 175.990 175.328 -0.117 0.000 1.048 196 H CA 1.556 57.540 56.048 -0.107 0.000 1.370 196 H CB 0.022 29.784 29.762 -0.000 0.000 1.428 196 H HN 1.081 nan 8.280 nan 0.000 0.534 197 A N 0.803 123.488 122.820 -0.226 0.000 2.435 197 A HA 0.583 4.902 4.320 -0.001 0.000 0.304 197 A C -1.321 176.138 177.584 -0.208 0.000 1.064 197 A CA -0.529 51.383 52.037 -0.209 0.000 0.727 197 A CB 1.341 20.267 19.000 -0.125 0.000 1.284 197 A HN 0.426 nan 8.150 nan 0.000 0.415 201 F N 2.354 122.331 119.950 0.045 0.000 2.440 201 F HA 0.679 5.206 4.527 -0.001 0.000 0.328 201 F C -0.434 175.455 175.800 0.148 0.000 1.070 201 F CA -0.425 57.624 58.000 0.082 0.000 1.011 201 F CB 1.337 40.366 39.000 0.048 0.000 1.226 201 F HN 0.505 nan 8.300 nan 0.000 0.491 202 Y N 0.668 121.080 120.300 0.186 0.000 2.482 202 Y HA 0.672 5.222 4.550 -0.001 0.000 0.334 202 Y C -2.070 173.881 175.900 0.084 0.000 1.091 202 Y CA -0.993 57.161 58.100 0.090 0.000 1.027 202 Y CB 1.615 40.096 38.460 0.035 0.000 1.306 202 Y HN 0.342 nan 8.280 nan 0.000 0.446 203 V N 6.872 126.617 119.914 -0.283 0.000 2.577 203 V HA 0.729 4.848 4.120 -0.001 0.000 0.303 203 V C -1.238 174.621 176.094 -0.392 0.000 1.042 203 V CA -0.805 61.380 62.300 -0.192 0.000 0.872 203 V CB 1.369 33.130 31.823 -0.104 0.000 0.998 203 V HN 0.643 nan 8.190 nan 0.000 0.423 204 V N 4.393 124.189 119.914 -0.196 0.000 2.932 204 V HA 0.500 4.619 4.120 -0.001 0.000 0.307 204 V C 0.048 176.126 176.094 -0.026 0.000 1.147 204 V CA -0.642 61.579 62.300 -0.131 0.000 0.951 204 V CB 2.152 33.916 31.823 -0.098 0.000 1.031 204 V HN 1.058 nan 8.190 nan 0.000 0.426 205 N N 3.844 122.527 118.700 -0.027 0.000 2.705 205 N HA -0.194 4.545 4.740 -0.001 0.000 0.255 205 N C 0.457 175.963 175.510 -0.007 0.000 1.008 205 N CA 0.567 53.612 53.050 -0.009 0.000 0.742 205 N CB -0.735 37.758 38.487 0.009 0.000 0.906 205 N HN 0.938 nan 8.380 nan 0.000 0.541 206 S N -2.179 113.510 115.700 -0.019 0.000 3.445 206 S HA -0.258 4.211 4.470 -0.001 0.000 0.319 206 S C -0.068 174.529 174.600 -0.005 0.000 1.209 206 S CA 1.395 59.585 58.200 -0.016 0.000 0.934 206 S CB -0.785 62.406 63.200 -0.015 0.000 0.999 206 S HN 0.652 nan 8.310 nan 0.000 0.582 207 E N -0.119 120.087 120.200 0.011 0.000 2.183 207 E HA 0.562 4.912 4.350 -0.001 0.000 0.271 207 E C -0.629 176.008 176.600 0.062 0.000 0.919 207 E CA -0.902 55.518 56.400 0.032 0.000 0.781 207 E CB 1.543 31.274 29.700 0.052 0.000 1.140 207 E HN 0.162 nan 8.360 nan 0.000 0.402 208 L N 2.301 123.565 121.223 0.069 0.000 2.265 208 L HA 0.330 4.670 4.340 -0.001 0.000 0.289 208 L C -0.819 176.166 176.870 0.191 0.000 1.033 208 L CA 0.055 54.973 54.840 0.129 0.000 0.814 208 L CB 1.244 43.360 42.059 0.094 0.000 1.203 208 L HN 0.332 nan 8.230 nan 0.000 0.423 209 S N 3.574 119.434 115.700 0.266 0.000 2.638 209 S HA 0.676 5.145 4.470 -0.001 0.000 0.298 209 S C -1.019 173.716 174.600 0.226 0.000 1.111 209 S CA -0.602 57.732 58.200 0.222 0.000 1.027 209 S CB 1.530 64.817 63.200 0.144 0.000 1.064 209 S HN 0.826 nan 8.310 nan 0.000 0.525 210 C N 2.205 121.571 119.300 0.111 0.000 2.609 210 C HA 0.667 5.126 4.460 -0.001 0.000 0.313 210 C C -1.044 173.838 174.990 -0.180 0.000 1.175 210 C CA -0.382 58.574 59.018 -0.105 0.000 1.434 210 C CB 0.924 28.676 27.740 0.020 0.000 2.005 210 C HN 0.964 nan 8.230 nan 0.000 0.471 211 Q N 3.820 123.433 119.800 -0.312 0.000 2.333 211 Q HA 0.661 5.001 4.340 -0.001 0.000 0.268 211 Q C -1.578 174.227 176.000 -0.324 0.000 1.007 211 Q CA -0.616 54.983 55.803 -0.339 0.000 0.810 211 Q CB 1.648 30.229 28.738 -0.262 0.000 1.264 211 Q HN 0.814 nan 8.270 nan 0.000 0.452 212 L N 4.942 125.964 121.223 -0.335 0.000 2.272 212 L HA 0.417 4.756 4.340 -0.001 0.000 0.289 212 L C -1.802 174.995 176.870 -0.122 0.000 1.032 212 L CA -0.361 54.309 54.840 -0.284 0.000 0.810 212 L CB 0.936 42.768 42.059 -0.378 0.000 1.205 212 L HN 0.673 nan 8.230 nan 0.000 0.422 213 Y N 4.473 124.637 120.300 -0.227 0.000 2.331 213 Y HA 0.525 5.074 4.550 -0.001 0.000 0.338 213 Y C -0.572 175.211 175.900 -0.195 0.000 0.976 213 Y CA -0.277 57.712 58.100 -0.185 0.000 1.137 213 Y CB 0.964 39.309 38.460 -0.192 0.000 1.172 213 Y HN 0.641 nan 8.280 nan 0.000 0.478 214 Q N 5.629 125.089 119.800 -0.567 0.000 2.337 214 Q HA 0.308 4.647 4.340 -0.001 0.000 0.266 214 Q C 0.627 176.260 176.000 -0.612 0.000 1.023 214 Q CA -0.934 54.588 55.803 -0.469 0.000 0.829 214 Q CB 2.006 30.594 28.738 -0.249 0.000 1.306 214 Q HN 0.868 nan 8.270 nan 0.000 0.449 215 R N -0.004 120.247 120.500 -0.415 0.000 2.235 215 R HA 0.030 4.369 4.340 -0.001 0.000 0.213 215 R C 0.117 176.375 176.300 -0.071 0.000 1.059 215 R CA 0.815 56.821 56.100 -0.158 0.000 0.997 215 R CB 0.236 30.526 30.300 -0.016 0.000 0.884 215 R HN 0.447 nan 8.270 nan 0.000 0.462 216 S N -1.237 114.401 115.700 -0.104 0.000 2.537 216 S HA 0.661 5.131 4.470 -0.001 0.000 0.270 216 S C -0.700 173.942 174.600 0.069 0.000 1.142 216 S CA -0.470 57.792 58.200 0.102 0.000 0.870 216 S CB 2.085 65.467 63.200 0.304 0.000 1.112 216 S HN 0.266 nan 8.310 nan 0.000 0.466 217 G N 0.578 109.347 108.800 -0.051 0.000 2.732 217 G HA2 0.503 4.462 3.960 -0.001 0.000 0.295 217 G HA3 0.503 4.462 3.960 -0.001 0.000 0.295 217 G C -1.673 172.942 174.900 -0.476 0.000 1.456 217 G CA -0.590 44.444 45.100 -0.110 0.000 1.050 217 G HN 0.725 nan 8.290 nan 0.000 0.525 218 D N 3.485 123.772 120.400 -0.188 0.000 2.359 218 D HA 0.089 4.728 4.640 -0.001 0.000 0.250 218 D C 1.644 177.981 176.300 0.062 0.000 1.264 218 D CA -0.521 53.429 54.000 -0.082 0.000 0.911 218 D CB 0.720 41.724 40.800 0.339 0.000 1.056 218 D HN 0.115 nan 8.370 nan 0.000 0.499 219 M N 2.749 122.355 119.600 0.010 0.000 2.159 219 M HA -0.023 4.457 4.480 -0.001 0.000 0.263 219 M C 1.973 178.440 176.300 0.279 0.000 1.063 219 M CA 1.126 56.513 55.300 0.145 0.000 1.110 219 M CB -1.119 31.503 32.600 0.037 0.000 1.374 219 M HN 0.502 nan 8.290 nan 0.000 0.411 220 G N -0.513 108.444 108.800 0.261 0.000 2.394 220 G HA2 -0.057 3.903 3.960 -0.001 0.000 0.215 220 G HA3 -0.057 3.903 3.960 -0.001 0.000 0.215 220 G C 1.684 176.655 174.900 0.118 0.000 1.165 220 G CA 0.316 45.532 45.100 0.194 0.000 0.784 220 G HN 0.369 nan 8.290 nan 0.000 0.535 221 L N -0.472 120.825 121.223 0.123 0.000 2.347 221 L HA 0.266 4.605 4.340 -0.001 0.000 0.196 221 L C 2.997 179.955 176.870 0.146 0.000 1.072 221 L CA 0.780 55.669 54.840 0.082 0.000 0.817 221 L CB -0.122 41.965 42.059 0.048 0.000 1.029 221 L HN 0.288 nan 8.230 nan 0.000 0.478 222 G N -0.690 108.221 108.800 0.184 0.000 2.408 222 G HA2 -0.117 3.842 3.960 -0.001 0.000 0.215 222 G HA3 -0.117 3.842 3.960 -0.001 0.000 0.215 222 G C 1.493 176.564 174.900 0.285 0.000 1.156 222 G CA 0.641 45.870 45.100 0.215 0.000 0.793 222 G HN 0.121 nan 8.290 nan 0.000 0.535 223 V N 1.772 121.850 119.914 0.273 0.000 2.323 223 V HA -0.061 4.059 4.120 -0.001 0.000 0.244 223 V C 0.222 176.443 176.094 0.212 0.000 1.041 223 V CA 1.924 64.422 62.300 0.329 0.000 1.025 223 V CB -0.810 31.229 31.823 0.359 0.000 0.656 223 V HN 0.244 nan 8.190 nan 0.000 0.451 224 P HA -0.178 nan 4.420 nan 0.000 0.216 224 P C 1.679 179.009 177.300 0.051 0.000 1.150 224 P CA 1.480 64.545 63.100 -0.058 0.000 0.837 224 P CB -0.097 31.549 31.700 -0.091 0.000 0.786 225 F N 0.528 120.489 119.950 0.019 0.000 2.113 225 F HA -0.139 4.387 4.527 -0.001 0.000 0.297 225 F C 1.816 177.618 175.800 0.003 0.000 1.103 225 F CA 1.668 59.686 58.000 0.029 0.000 1.248 225 F CB -0.826 38.216 39.000 0.070 0.000 0.999 225 F HN -0.133 nan 8.300 nan 0.000 0.475 226 N N 0.365 119.202 118.700 0.230 0.000 2.188 226 N HA -0.167 4.572 4.740 -0.001 0.000 0.184 226 N C 1.943 177.367 175.510 -0.142 0.000 1.018 226 N CA 1.438 54.559 53.050 0.118 0.000 0.858 226 N CB -0.159 38.464 38.487 0.227 0.000 0.989 226 N HN 0.274 nan 8.380 nan 0.000 0.426 227 I N 1.306 121.750 120.570 -0.209 0.000 2.118 227 I HA -0.320 3.849 4.170 -0.001 0.000 0.241 227 I C 2.512 178.266 176.117 -0.606 0.000 1.070 227 I CA 1.218 62.255 61.300 -0.438 0.000 1.327 227 I CB -0.444 37.334 38.000 -0.371 0.000 1.034 227 I HN 0.182 nan 8.210 nan 0.000 0.405 228 A N -0.477 122.102 122.820 -0.403 0.000 1.933 228 A HA -0.221 4.099 4.320 -0.001 0.000 0.218 228 A C 2.484 179.924 177.584 -0.240 0.000 1.175 228 A CA 2.160 54.024 52.037 -0.288 0.000 0.628 228 A CB -0.770 18.192 19.000 -0.064 0.000 0.814 228 A HN 0.396 nan 8.150 nan 0.000 0.444 229 S N -1.694 113.785 115.700 -0.367 0.000 2.348 229 S HA -0.167 4.302 4.470 -0.001 0.000 0.221 229 S C 1.884 176.255 174.600 -0.381 0.000 1.033 229 S CA 1.648 59.612 58.200 -0.392 0.000 1.010 229 S CB -0.479 62.506 63.200 -0.359 0.000 0.891 229 S HN 0.630 nan 8.310 nan 0.000 0.442 230 Y N 1.377 121.432 120.300 -0.408 0.000 2.395 230 Y HA 0.189 4.739 4.550 -0.001 0.000 0.293 230 Y C 2.509 178.111 175.900 -0.497 0.000 1.123 230 Y CA 0.559 58.409 58.100 -0.417 0.000 1.227 230 Y CB -0.527 37.656 38.460 -0.463 0.000 1.012 230 Y HN 0.352 nan 8.280 nan 0.000 0.552 231 A N -0.056 122.400 122.820 -0.606 0.000 1.902 231 A HA -0.197 4.122 4.320 -0.001 0.000 0.217 231 A C 2.132 179.788 177.584 0.119 0.000 1.181 231 A CA 1.724 53.548 52.037 -0.356 0.000 0.623 231 A CB -0.971 17.532 19.000 -0.829 0.000 0.818 231 A HN 0.427 nan 8.150 nan 0.000 0.443 232 L N -0.753 120.566 121.223 0.160 0.000 2.056 232 L HA -0.082 4.258 4.340 -0.001 0.000 0.207 232 L C 2.197 179.095 176.870 0.046 0.000 1.078 232 L CA 2.029 56.969 54.840 0.167 0.000 0.749 232 L CB -0.751 41.262 42.059 -0.077 0.000 0.901 232 L HN 0.316 nan 8.230 nan 0.000 0.433 233 L N -0.619 120.590 121.223 -0.024 0.000 2.043 233 L HA -0.217 4.123 4.340 -0.001 0.000 0.212 233 L C 2.323 179.274 176.870 0.136 0.000 1.075 233 L CA 2.565 57.415 54.840 0.015 0.000 0.752 233 L CB -1.156 40.901 42.059 -0.003 0.000 0.891 233 L HN 0.389 nan 8.230 nan 0.000 0.432 234 T N -1.588 113.112 114.554 0.243 0.000 2.708 234 T HA -0.218 4.131 4.350 -0.001 0.000 0.266 234 T C 1.728 176.559 174.700 0.219 0.000 1.037 234 T CA 1.867 64.148 62.100 0.302 0.000 1.146 234 T CB -0.585 68.484 68.868 0.334 0.000 0.865 234 T HN 0.367 nan 8.240 nan 0.000 0.435 235 Y N 0.996 121.378 120.300 0.137 0.000 2.151 235 Y HA -0.172 4.378 4.550 -0.001 0.000 0.284 235 Y C 2.598 178.574 175.900 0.126 0.000 1.166 235 Y CA 1.279 59.468 58.100 0.147 0.000 1.163 235 Y CB -0.400 38.166 38.460 0.177 0.000 0.974 235 Y HN 0.168 nan 8.280 nan 0.000 0.511 236 M N -0.834 118.870 119.600 0.173 0.000 2.077 236 M HA -0.210 4.270 4.480 -0.001 0.000 0.261 236 M C 2.081 178.515 176.300 0.224 0.000 1.070 236 M CA 1.679 56.997 55.300 0.029 0.000 1.125 236 M CB -0.393 32.072 32.600 -0.224 0.000 1.339 236 M HN 0.228 nan 8.290 nan 0.000 0.409 237 I N 0.086 120.719 120.570 0.104 0.000 2.226 237 I HA -0.262 3.907 4.170 -0.001 0.000 0.245 237 I C 2.692 178.835 176.117 0.043 0.000 1.100 237 I CA 1.237 62.548 61.300 0.018 0.000 1.374 237 I CB -0.699 37.172 38.000 -0.215 0.000 1.057 237 I HN 0.267 nan 8.210 nan 0.000 0.413 238 A N 0.072 122.929 122.820 0.060 0.000 1.908 238 A HA -0.290 4.029 4.320 -0.001 0.000 0.218 238 A C 2.358 179.994 177.584 0.086 0.000 1.181 238 A CA 1.791 53.852 52.037 0.040 0.000 0.627 238 A CB -1.100 17.898 19.000 -0.003 0.000 0.818 238 A HN 0.522 nan 8.150 nan 0.000 0.445 239 H N 0.676 119.806 119.070 0.100 0.000 2.321 239 H HA -0.110 4.446 4.556 -0.001 0.000 0.300 239 H C 1.920 177.322 175.328 0.123 0.000 1.087 239 H CA 1.994 58.132 56.048 0.149 0.000 1.319 239 H CB -0.129 29.813 29.762 0.299 0.000 1.379 239 H HN 0.608 nan 8.280 nan 0.000 0.501 240 I N 0.077 120.765 120.570 0.197 0.000 3.428 240 I HA -0.012 4.157 4.170 -0.001 0.000 0.286 240 I C 1.446 177.550 176.117 -0.022 0.000 1.287 240 I CA 1.256 62.593 61.300 0.063 0.000 1.396 240 I CB -0.167 37.910 38.000 0.128 0.000 1.062 240 I HN 0.118 nan 8.210 nan 0.000 0.471 241 T N -2.636 111.904 114.554 -0.024 0.000 3.054 241 T HA 0.412 4.761 4.350 -0.001 0.000 0.255 241 T C 1.454 176.121 174.700 -0.055 0.000 1.035 241 T CA 0.251 62.325 62.100 -0.044 0.000 0.941 241 T CB 0.204 69.043 68.868 -0.049 0.000 1.026 241 T HN 0.605 nan 8.240 nan 0.000 0.533 242 G N 1.525 110.280 108.800 -0.076 0.000 2.249 242 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.273 242 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.273 242 G C -0.144 174.725 174.900 -0.052 0.000 1.036 242 G CA 0.467 45.518 45.100 -0.080 0.000 0.824 242 G HN 0.642 nan 8.290 nan 0.000 0.504 243 L N -1.428 119.772 121.223 -0.039 0.000 2.331 243 L HA 0.635 4.974 4.340 -0.001 0.000 0.268 243 L C 0.666 177.520 176.870 -0.027 0.000 1.015 243 L CA -1.178 53.646 54.840 -0.027 0.000 0.807 243 L CB 1.384 43.432 42.059 -0.020 0.000 1.293 243 L HN -0.014 nan 8.230 nan 0.000 0.451 244 K N 1.399 121.783 120.400 -0.028 0.000 2.172 244 K HA 0.354 4.673 4.320 -0.001 0.000 0.276 244 K C -2.431 174.124 176.600 -0.075 0.000 1.013 244 K CA -1.630 54.628 56.287 -0.049 0.000 0.913 244 K CB 1.047 33.532 32.500 -0.025 0.000 1.055 244 K HN 0.187 nan 8.250 nan 0.000 0.461 245 P HA -0.034 nan 4.420 nan 0.000 0.268 245 P C -0.151 177.110 177.300 -0.065 0.000 1.205 245 P CA 0.047 63.031 63.100 -0.193 0.000 0.771 245 P CB 1.102 32.445 31.700 -0.596 0.000 0.858 246 G N 2.230 111.042 108.800 0.020 0.000 2.754 246 G HA2 0.150 4.109 3.960 -0.001 0.000 0.210 246 G HA3 0.150 4.109 3.960 -0.001 0.000 0.210 246 G C -0.557 174.388 174.900 0.075 0.000 2.092 246 G CA 0.042 45.176 45.100 0.056 0.000 0.766 246 G HN 0.397 nan 8.290 nan 0.000 0.745 247 D N -0.465 119.987 120.400 0.087 0.000 2.269 247 D HA 0.485 5.125 4.640 -0.001 0.000 0.244 247 D C -1.605 174.787 176.300 0.153 0.000 0.992 247 D CA -0.312 53.741 54.000 0.088 0.000 0.894 247 D CB 2.636 43.441 40.800 0.008 0.000 1.248 247 D HN 0.062 nan 8.370 nan 0.000 0.468 248 F N 1.826 121.800 119.950 0.039 0.000 2.449 248 F HA 0.488 5.015 4.527 -0.001 0.000 0.342 248 F C -1.266 174.570 175.800 0.060 0.000 1.127 248 F CA -0.826 57.193 58.000 0.033 0.000 0.975 248 F CB 0.592 39.605 39.000 0.022 0.000 1.146 248 F HN 0.095 nan 8.300 nan 0.000 0.444 249 I N 6.069 126.130 120.570 -0.848 0.000 2.378 249 I HA 0.284 4.454 4.170 -0.001 0.000 0.291 249 I C -0.672 174.878 176.117 -0.944 0.000 0.992 249 I CA -0.355 60.544 61.300 -0.668 0.000 1.154 249 I CB 1.546 39.323 38.000 -0.372 0.000 1.315 249 I HN 0.601 nan 8.210 nan 0.000 0.448 250 H N 4.716 123.376 119.070 -0.682 0.000 2.551 250 H HA 0.568 5.123 4.556 -0.001 0.000 0.321 250 H C -1.120 174.054 175.328 -0.257 0.000 1.028 250 H CA -0.473 55.310 56.048 -0.442 0.000 1.215 250 H CB 0.997 30.733 29.762 -0.043 0.000 1.414 250 H HN 0.567 nan 8.280 nan 0.000 0.480 251 T N 6.050 120.504 114.554 -0.166 0.000 2.841 251 T HA 0.318 4.668 4.350 -0.001 0.000 0.283 251 T C -0.987 173.422 174.700 -0.485 0.000 1.000 251 T CA -0.704 61.231 62.100 -0.275 0.000 0.977 251 T CB 1.208 70.002 68.868 -0.124 0.000 0.979 251 T HN 0.235 nan 8.240 nan 0.000 0.446 252 L N 1.842 122.759 121.223 -0.510 0.000 2.341 252 L HA 0.721 5.061 4.340 -0.001 0.000 0.267 252 L C 1.176 177.710 176.870 -0.559 0.000 1.009 252 L CA -0.210 54.286 54.840 -0.572 0.000 0.819 252 L CB 1.439 43.264 42.059 -0.390 0.000 1.323 252 L HN 0.807 nan 8.230 nan 0.000 0.425 253 G N 0.138 108.632 108.800 -0.511 0.000 2.620 253 G HA2 -0.066 3.894 3.960 -0.001 0.000 0.200 253 G HA3 -0.066 3.894 3.960 -0.001 0.000 0.200 253 G C -0.295 174.640 174.900 0.060 0.000 1.710 253 G CA 0.112 45.081 45.100 -0.219 0.000 0.919 253 G HN 0.580 nan 8.290 nan 0.000 0.455 254 D N 1.550 122.112 120.400 0.270 0.000 2.374 254 D HA 0.467 5.106 4.640 -0.001 0.000 0.240 254 D C 0.017 176.433 176.300 0.193 0.000 1.229 254 D CA -0.287 53.894 54.000 0.302 0.000 0.895 254 D CB 0.506 41.464 40.800 0.262 0.000 1.046 254 D HN 0.326 nan 8.370 nan 0.000 0.498 255 A N 5.379 128.245 122.820 0.078 0.000 2.274 255 A HA 0.548 4.868 4.320 -0.001 0.000 0.309 255 A C -0.295 177.290 177.584 0.001 0.000 1.226 255 A CA -0.585 51.418 52.037 -0.055 0.000 0.853 255 A CB 0.446 19.399 19.000 -0.078 0.000 1.146 255 A HN 0.763 nan 8.150 nan 0.000 0.518 256 H N 0.491 119.545 119.070 -0.028 0.000 2.961 256 H HA 0.688 5.243 4.556 -0.001 0.000 0.371 256 H C -1.881 173.397 175.328 -0.084 0.000 1.190 256 H CA -1.091 54.900 56.048 -0.096 0.000 1.138 256 H CB 1.391 31.041 29.762 -0.187 0.000 1.816 256 H HN 0.425 nan 8.280 nan 0.000 0.551 257 I N 2.477 123.061 120.570 0.024 0.000 2.418 257 I HA 0.162 4.332 4.170 -0.001 0.000 0.287 257 I C -0.703 175.389 176.117 -0.041 0.000 1.008 257 I CA -0.807 60.527 61.300 0.056 0.000 1.104 257 I CB 1.394 39.427 38.000 0.055 0.000 1.264 257 I HN 0.466 nan 8.210 nan 0.000 0.438 258 Y N 5.318 125.658 120.300 0.065 0.000 2.497 258 Y HA -0.024 4.525 4.550 -0.001 0.000 0.334 258 Y C 1.138 176.938 175.900 -0.168 0.000 1.199 258 Y CA -0.219 57.785 58.100 -0.160 0.000 1.425 258 Y CB 0.641 38.812 38.460 -0.480 0.000 1.291 258 Y HN 0.483 nan 8.280 nan 0.000 0.562 259 L N 2.640 123.876 121.223 0.021 0.000 2.043 259 L HA -0.306 4.033 4.340 -0.001 0.000 0.212 259 L C 2.080 178.961 176.870 0.017 0.000 1.075 259 L CA 1.668 56.516 54.840 0.013 0.000 0.752 259 L CB -0.994 41.073 42.059 0.013 0.000 0.891 259 L HN 0.767 nan 8.230 nan 0.000 0.432 260 N N -1.438 117.251 118.700 -0.018 0.000 2.571 260 N HA -0.172 4.567 4.740 -0.001 0.000 0.189 260 N C 1.254 176.847 175.510 0.138 0.000 1.154 260 N CA 0.834 53.897 53.050 0.023 0.000 0.907 260 N CB -0.549 37.941 38.487 0.006 0.000 0.977 260 N HN 0.584 nan 8.380 nan 0.000 0.449 261 H N -0.434 118.705 119.070 0.114 0.000 2.622 261 H HA 0.329 4.885 4.556 -0.001 0.000 0.269 261 H C 1.676 177.049 175.328 0.075 0.000 0.977 261 H CA -0.421 55.689 56.048 0.103 0.000 1.179 261 H CB 0.578 30.428 29.762 0.147 0.000 1.458 261 H HN 0.075 nan 8.280 nan 0.000 0.531 262 I N 0.990 121.656 120.570 0.159 0.000 2.163 262 I HA -0.253 3.917 4.170 -0.001 0.000 0.243 262 I C 2.515 178.676 176.117 0.073 0.000 1.085 262 I CA 1.341 62.696 61.300 0.092 0.000 1.347 262 I CB 0.050 38.081 38.000 0.052 0.000 1.044 262 I HN 0.216 nan 8.210 nan 0.000 0.408 263 E N 0.881 121.125 120.200 0.072 0.000 2.046 263 E HA -0.121 4.228 4.350 -0.001 0.000 0.190 263 E C -0.483 176.148 176.600 0.052 0.000 0.982 263 E CA 1.387 57.818 56.400 0.052 0.000 0.800 263 E CB -1.251 28.476 29.700 0.045 0.000 0.756 263 E HN 0.275 nan 8.360 nan 0.000 0.449 264 P HA -0.115 nan 4.420 nan 0.000 0.216 264 P C 1.306 178.638 177.300 0.054 0.000 1.150 264 P CA 1.124 64.258 63.100 0.057 0.000 0.837 264 P CB -0.021 31.718 31.700 0.065 0.000 0.786 265 L N -0.798 120.468 121.223 0.072 0.000 2.156 265 L HA -0.089 4.251 4.340 -0.001 0.000 0.208 265 L C 2.402 179.290 176.870 0.031 0.000 1.095 265 L CA 1.283 56.160 54.840 0.061 0.000 0.770 265 L CB -0.645 41.458 42.059 0.073 0.000 0.914 265 L HN -0.079 nan 8.230 nan 0.000 0.439 266 K N 0.023 120.440 120.400 0.027 0.000 2.089 266 K HA -0.225 4.095 4.320 -0.001 0.000 0.210 266 K C 1.957 178.559 176.600 0.003 0.000 1.048 266 K CA 1.331 57.625 56.287 0.011 0.000 0.926 266 K CB -0.146 32.361 32.500 0.012 0.000 0.714 266 K HN 0.177 nan 8.250 nan 0.000 0.448 267 I N 1.199 121.773 120.570 0.007 0.000 2.233 267 I HA -0.213 3.957 4.170 -0.001 0.000 0.243 267 I C 2.525 178.629 176.117 -0.021 0.000 1.093 267 I CA 1.258 62.555 61.300 -0.005 0.000 1.380 267 I CB -1.327 36.674 38.000 0.002 0.000 1.067 267 I HN 0.242 nan 8.210 nan 0.000 0.413 268 Q N 0.783 120.581 119.800 -0.003 0.000 2.152 268 Q HA -0.209 4.130 4.340 -0.001 0.000 0.206 268 Q C 2.290 178.273 176.000 -0.029 0.000 0.985 268 Q CA 1.583 57.380 55.803 -0.009 0.000 0.863 268 Q CB -0.144 28.627 28.738 0.056 0.000 0.904 268 Q HN 0.485 nan 8.270 nan 0.000 0.422 269 L N 0.190 121.403 121.223 -0.016 0.000 2.265 269 L HA -0.208 4.131 4.340 -0.001 0.000 0.215 269 L C 2.173 179.017 176.870 -0.043 0.000 1.117 269 L CA 1.061 55.886 54.840 -0.025 0.000 0.782 269 L CB -0.224 41.821 42.059 -0.023 0.000 0.914 269 L HN 0.319 nan 8.230 nan 0.000 0.441 270 Q N -0.298 119.470 119.800 -0.053 0.000 2.435 270 Q HA 0.016 4.355 4.340 -0.001 0.000 0.207 270 Q C 0.256 176.197 176.000 -0.098 0.000 0.956 270 Q CA 0.344 56.112 55.803 -0.058 0.000 0.917 270 Q CB 0.182 28.894 28.738 -0.044 0.000 0.997 270 Q HN 0.469 nan 8.270 nan 0.000 0.497 271 R N 1.110 121.508 120.500 -0.169 0.000 2.404 271 R HA 0.234 4.573 4.340 -0.001 0.000 0.291 271 R C -0.300 175.866 176.300 -0.223 0.000 1.025 271 R CA -0.304 55.593 56.100 -0.339 0.000 0.991 271 R CB 1.000 30.865 30.300 -0.724 0.000 1.053 271 R HN 0.052 nan 8.270 nan 0.000 0.479 272 E N 3.908 124.040 120.200 -0.114 0.000 2.200 272 E HA 0.217 4.566 4.350 -0.001 0.000 0.283 272 E C -2.193 174.429 176.600 0.037 0.000 1.015 272 E CA -2.286 54.103 56.400 -0.018 0.000 0.819 272 E CB 1.060 30.775 29.700 0.025 0.000 1.081 272 E HN 0.215 nan 8.360 nan 0.000 0.397 273 P HA 0.023 nan 4.420 nan 0.000 0.267 273 P C -0.904 176.269 177.300 -0.210 0.000 1.200 273 P CA 0.030 62.953 63.100 -0.295 0.000 0.772 273 P CB 0.550 31.718 31.700 -0.886 0.000 0.855 274 R N 3.366 123.806 120.500 -0.100 0.000 2.596 274 R HA 0.489 4.828 4.340 -0.001 0.000 0.267 274 R C -2.184 174.217 176.300 0.168 0.000 1.026 274 R CA -2.212 53.889 56.100 0.002 0.000 1.087 274 R CB -1.022 29.270 30.300 -0.013 0.000 1.132 274 R HN 0.304 nan 8.270 nan 0.000 0.531 275 P HA -0.087 nan 4.420 nan 0.000 0.261 275 P C -0.562 176.862 177.300 0.207 0.000 1.173 275 P CA 0.496 63.682 63.100 0.143 0.000 0.760 275 P CB 0.231 31.987 31.700 0.094 0.000 0.783 276 F N 5.296 125.331 119.950 0.141 0.000 2.589 276 F HA 0.071 4.597 4.527 -0.001 0.000 0.352 276 F C -0.996 174.868 175.800 0.107 0.000 1.168 276 F CA -1.368 56.714 58.000 0.135 0.000 1.353 276 F CB -0.950 38.070 39.000 0.034 0.000 1.116 276 F HN 0.329 nan 8.300 nan 0.000 0.608 277 P HA 0.164 nan 4.420 nan 0.000 0.286 277 P C -1.223 176.117 177.300 0.067 0.000 1.293 277 P CA -0.464 62.720 63.100 0.141 0.000 0.770 277 P CB 0.911 32.611 31.700 0.001 0.000 1.206 278 K N -0.523 119.863 120.400 -0.024 0.000 2.208 278 K HA 0.567 4.887 4.320 -0.001 0.000 0.247 278 K C -0.673 175.782 176.600 -0.242 0.000 0.953 278 K CA -0.920 55.339 56.287 -0.047 0.000 0.837 278 K CB 1.139 33.642 32.500 0.003 0.000 1.131 278 K HN 0.255 nan 8.250 nan 0.000 0.431 279 L N 1.965 123.001 121.223 -0.313 0.000 2.313 279 L HA 0.402 4.741 4.340 -0.001 0.000 0.283 279 L C -0.966 175.795 176.870 -0.181 0.000 1.013 279 L CA -0.212 54.321 54.840 -0.511 0.000 0.816 279 L CB 1.157 42.575 42.059 -1.067 0.000 1.236 279 L HN 0.467 nan 8.230 nan 0.000 0.419 280 R N 5.818 126.246 120.500 -0.120 0.000 2.514 280 R HA 0.568 4.908 4.340 -0.001 0.000 0.301 280 R C -1.136 175.147 176.300 -0.028 0.000 0.962 280 R CA -0.754 55.333 56.100 -0.022 0.000 0.882 280 R CB 1.812 32.096 30.300 -0.028 0.000 1.143 280 R HN 0.641 nan 8.270 nan 0.000 0.452 281 I N 4.131 124.678 120.570 -0.038 0.000 2.321 281 I HA 0.163 4.332 4.170 -0.001 0.000 0.291 281 I C 0.773 176.806 176.117 -0.140 0.000 0.998 281 I CA -0.366 60.806 61.300 -0.214 0.000 1.227 281 I CB 1.266 39.059 38.000 -0.346 0.000 1.368 281 I HN 0.430 nan 8.210 nan 0.000 0.466 282 L N 6.643 127.766 121.223 -0.167 0.000 2.848 282 L HA 0.436 4.775 4.340 -0.001 0.000 0.240 282 L C 0.411 177.244 176.870 -0.062 0.000 1.232 282 L CA 0.080 54.872 54.840 -0.080 0.000 1.031 282 L CB -0.435 41.584 42.059 -0.067 0.000 1.338 282 L HN 0.519 nan 8.230 nan 0.000 0.509 283 R N 0.579 121.043 120.500 -0.061 0.000 2.634 283 R HA 0.229 4.568 4.340 -0.001 0.000 0.263 283 R C -1.240 175.088 176.300 0.046 0.000 1.060 283 R CA -0.814 55.267 56.100 -0.033 0.000 0.898 283 R CB 2.122 32.374 30.300 -0.080 0.000 1.253 283 R HN -0.162 nan 8.270 nan 0.000 0.461 284 K N 3.243 123.687 120.400 0.073 0.000 2.316 284 K HA 0.262 4.581 4.320 -0.001 0.000 0.289 284 K C -0.947 175.706 176.600 0.088 0.000 1.070 284 K CA -0.049 56.322 56.287 0.140 0.000 0.928 284 K CB 0.735 33.259 32.500 0.040 0.000 1.039 284 K HN 0.315 nan 8.250 nan 0.000 0.480 285 V N 3.884 123.928 119.914 0.217 0.000 2.715 285 V HA 0.219 4.338 4.120 -0.001 0.000 0.310 285 V C 0.985 177.008 176.094 -0.119 0.000 1.054 285 V CA -0.589 61.638 62.300 -0.121 0.000 0.928 285 V CB 1.770 33.228 31.823 -0.609 0.000 1.007 285 V HN 0.842 nan 8.190 nan 0.000 0.437 286 E N 1.633 121.724 120.200 -0.181 0.000 2.207 286 E HA 0.247 4.596 4.350 -0.001 0.000 0.197 286 E C 0.264 176.803 176.600 -0.101 0.000 0.914 286 E CA 0.337 56.668 56.400 -0.115 0.000 0.914 286 E CB 0.561 30.209 29.700 -0.087 0.000 0.893 286 E HN 0.562 nan 8.360 nan 0.000 0.479 287 K N 0.534 120.860 120.400 -0.123 0.000 2.208 287 K HA 0.209 4.529 4.320 -0.001 0.000 0.247 287 K C 0.571 177.126 176.600 -0.076 0.000 0.953 287 K CA -0.411 55.837 56.287 -0.067 0.000 0.837 287 K CB 2.061 34.538 32.500 -0.039 0.000 1.131 287 K HN -0.001 nan 8.250 nan 0.000 0.431 288 I N 1.791 122.391 120.570 0.049 0.000 2.361 288 I HA -0.248 3.921 4.170 -0.001 0.000 0.251 288 I C 1.187 177.440 176.117 0.227 0.000 1.133 288 I CA 1.816 63.247 61.300 0.218 0.000 1.413 288 I CB -0.041 38.072 38.000 0.189 0.000 1.073 288 I HN 0.588 nan 8.210 nan 0.000 0.424 289 D N 0.290 120.755 120.400 0.109 0.000 2.350 289 D HA -0.137 4.503 4.640 -0.001 0.000 0.216 289 D C 0.942 177.286 176.300 0.074 0.000 0.968 289 D CA 0.848 54.910 54.000 0.103 0.000 0.894 289 D CB -0.123 40.718 40.800 0.068 0.000 0.909 289 D HN 0.474 nan 8.370 nan 0.000 0.520 290 D N -0.184 120.205 120.400 -0.019 0.000 2.350 290 D HA 0.014 4.653 4.640 -0.001 0.000 0.213 290 D C 0.423 176.672 176.300 -0.084 0.000 1.031 290 D CA -0.040 53.910 54.000 -0.082 0.000 0.861 290 D CB 0.008 40.704 40.800 -0.174 0.000 0.926 290 D HN 0.079 nan 8.370 nan 0.000 0.520 291 F N 1.491 121.485 119.950 0.074 0.000 2.506 291 F HA 0.213 4.740 4.527 -0.001 0.000 0.351 291 F C 1.058 176.927 175.800 0.115 0.000 1.136 291 F CA 0.241 58.299 58.000 0.096 0.000 1.298 291 F CB 0.599 39.737 39.000 0.229 0.000 1.145 291 F HN -0.455 nan 8.300 nan 0.000 0.593 292 K N 0.559 121.162 120.400 0.339 0.000 2.482 292 K HA 0.625 4.944 4.320 -0.001 0.000 0.257 292 K C 0.449 177.224 176.600 0.291 0.000 0.969 292 K CA -0.518 55.911 56.287 0.236 0.000 0.842 292 K CB 1.873 34.446 32.500 0.120 0.000 1.359 292 K HN 0.468 nan 8.250 nan 0.000 0.441 293 A N 1.203 124.142 122.820 0.200 0.000 1.958 293 A HA -0.221 4.098 4.320 -0.001 0.000 0.221 293 A C 1.205 178.928 177.584 0.231 0.000 1.178 293 A CA 2.015 54.165 52.037 0.188 0.000 0.642 293 A CB -0.590 18.435 19.000 0.042 0.000 0.816 293 A HN 0.809 nan 8.150 nan 0.000 0.453 294 E N 0.679 120.957 120.200 0.131 0.000 2.478 294 E HA -0.047 4.302 4.350 -0.001 0.000 0.198 294 E C 0.699 177.315 176.600 0.026 0.000 1.046 294 E CA 0.818 57.266 56.400 0.079 0.000 0.870 294 E CB -0.142 29.585 29.700 0.045 0.000 0.818 294 E HN 0.581 nan 8.360 nan 0.000 0.527 295 D N -0.164 120.214 120.400 -0.037 0.000 2.363 295 D HA -0.023 4.616 4.640 -0.001 0.000 0.220 295 D C -0.328 175.668 176.300 -0.506 0.000 0.994 295 D CA 0.539 54.356 54.000 -0.306 0.000 0.890 295 D CB 0.093 40.639 40.800 -0.423 0.000 0.906 295 D HN 0.172 nan 8.370 nan 0.000 0.530 296 F N 0.638 120.596 119.950 0.013 0.000 2.469 296 F HA 0.363 4.890 4.527 -0.001 0.000 0.332 296 F C 0.463 176.259 175.800 -0.006 0.000 1.103 296 F CA -0.889 57.106 58.000 -0.008 0.000 0.979 296 F CB 1.859 40.874 39.000 0.024 0.000 1.137 296 F HN -0.410 nan 8.300 nan 0.000 0.463 297 Q N 3.739 123.588 119.800 0.082 0.000 2.290 297 Q HA 0.407 4.746 4.340 -0.001 0.000 0.269 297 Q C -1.211 174.678 176.000 -0.185 0.000 1.016 297 Q CA -0.687 55.107 55.803 -0.015 0.000 0.754 297 Q CB 1.625 30.349 28.738 -0.023 0.000 1.247 297 Q HN 0.524 nan 8.270 nan 0.000 0.451 298 I N 3.219 123.585 120.570 -0.340 0.000 2.496 298 I HA 0.155 4.325 4.170 -0.001 0.000 0.285 298 I C 0.094 176.052 176.117 -0.266 0.000 1.080 298 I CA 0.573 61.541 61.300 -0.553 0.000 1.404 298 I CB 1.080 38.465 38.000 -1.027 0.000 1.403 298 I HN 0.710 nan 8.210 nan 0.000 0.539 299 E N 2.865 122.943 120.200 -0.203 0.000 2.248 299 E HA 0.488 4.837 4.350 -0.001 0.000 0.267 299 E C 0.333 176.922 176.600 -0.018 0.000 0.877 299 E CA -0.442 55.911 56.400 -0.078 0.000 0.759 299 E CB 1.841 31.508 29.700 -0.056 0.000 1.182 299 E HN 0.802 nan 8.360 nan 0.000 0.418 300 G N 2.396 111.210 108.800 0.023 0.000 2.221 300 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.265 300 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.265 300 G C -0.598 174.376 174.900 0.124 0.000 1.041 300 G CA 0.343 45.477 45.100 0.056 0.000 0.807 300 G HN 0.441 nan 8.290 nan 0.000 0.502 301 Y N 1.228 121.502 120.300 -0.042 0.000 2.365 301 Y HA 0.484 5.033 4.550 -0.001 0.000 0.340 301 Y C 0.438 176.332 175.900 -0.010 0.000 1.016 301 Y CA -1.414 56.671 58.100 -0.025 0.000 1.196 301 Y CB 0.653 39.068 38.460 -0.075 0.000 1.167 301 Y HN 0.253 nan 8.280 nan 0.000 0.509 302 N N 8.763 127.327 118.700 -0.227 0.000 2.752 302 N HA 0.259 4.998 4.740 -0.001 0.000 0.260 302 N C -3.189 172.090 175.510 -0.386 0.000 1.562 302 N CA -1.604 51.278 53.050 -0.280 0.000 0.788 302 N CB 1.093 39.504 38.487 -0.128 0.000 1.192 302 N HN 0.309 nan 8.380 nan 0.000 0.503 303 P HA 0.192 nan 4.420 nan 0.000 0.278 303 P C -0.347 176.803 177.300 -0.249 0.000 1.258 303 P CA -0.060 62.797 63.100 -0.404 0.000 0.811 303 P CB 1.153 32.546 31.700 -0.512 0.000 1.063 304 H N -0.093 118.919 119.070 -0.097 0.000 2.660 304 H HA 0.172 4.727 4.556 -0.001 0.000 0.374 304 H C -1.776 173.528 175.328 -0.041 0.000 1.291 304 H CA -0.778 55.238 56.048 -0.054 0.000 1.437 304 H CB -0.563 29.185 29.762 -0.024 0.000 1.509 304 H HN 0.294 nan 8.280 nan 0.000 0.614 305 P HA -0.016 nan 4.420 nan 0.000 0.270 305 P C -0.190 177.145 177.300 0.059 0.000 1.223 305 P CA -0.058 63.074 63.100 0.053 0.000 0.785 305 P CB 0.213 31.939 31.700 0.043 0.000 0.923 306 T N 1.949 116.529 114.554 0.042 0.000 2.939 306 T HA 0.074 4.423 4.350 -0.001 0.000 0.312 306 T C 0.490 175.210 174.700 0.034 0.000 1.064 306 T CA 0.757 62.882 62.100 0.042 0.000 1.136 306 T CB -0.441 68.438 68.868 0.017 0.000 1.035 306 T HN 0.190 nan 8.240 nan 0.000 0.538 307 I N 3.171 123.762 120.570 0.036 0.000 2.447 307 I HA 0.265 4.434 4.170 -0.001 0.000 0.287 307 I C -0.076 176.045 176.117 0.007 0.000 1.023 307 I CA -1.160 60.155 61.300 0.024 0.000 1.083 307 I CB 1.613 39.634 38.000 0.034 0.000 1.245 307 I HN 0.251 nan 8.210 nan 0.000 0.434 308 K N 7.961 128.360 120.400 -0.003 0.000 2.316 308 K HA 0.449 4.769 4.320 -0.001 0.000 0.289 308 K C -0.435 176.152 176.600 -0.021 0.000 1.070 308 K CA -0.044 56.233 56.287 -0.016 0.000 0.928 308 K CB 0.698 33.190 32.500 -0.013 0.000 1.039 308 K HN 0.542 nan 8.250 nan 0.000 0.480 309 M N 2.020 121.578 119.600 -0.069 0.000 2.472 309 M HA 0.352 4.831 4.480 -0.001 0.000 0.331 309 M C 0.405 176.688 176.300 -0.029 0.000 1.170 309 M CA -1.021 54.204 55.300 -0.125 0.000 1.009 309 M CB 1.581 33.825 32.600 -0.593 0.000 1.672 309 M HN 0.442 nan 8.290 nan 0.000 0.453 310 E N 0.000 120.272 120.200 0.120 0.000 2.725 310 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 310 E CA 0.000 56.468 56.400 0.113 0.000 0.976 310 E CB 0.000 29.728 29.700 0.047 0.000 0.812 310 E HN 0.000 nan 8.360 nan 0.000 0.440