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 2xuc_1_A DATA FIRST_RESID 28 DATA SEQUENCE FSNLAIYWGQ GPNQLRLSHF cQETSLDIIN IGFINYFPDM SPGHWPGSNF DATA SEQUENCE GNQcDGSVYV TNDGVVTKLL SGcHQIMEDI PIcQAAGKKV LLSIGGAYPP DATA SEQUENCE DQSILSEDSA VAFATFLWGA FGPVAEGWEG PRPFGDVVVD GFDFDIEHNG DATA SEQUENCE GFGYATMVNT FRQYFNQVPE RKFYLSAAPQ cIIPDAQLSD AIFNAAFDFI DATA SEQUENCE WIQYYNTAAc SAKSFIDTSL GTFNFDAWVT VLKASASKDA KLYVGLPASE DATA SEQUENCE TAANQGYYLT PDEVESLVST YMDRYPDTFG GIMLWEATAS ENNQIDGAPY DATA SEQUENCE ADHMKDILLH 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 28 F HA 0.000 nan 4.527 nan 0.000 0.279 28 F C 0.000 175.827 175.800 0.045 0.000 0.967 28 F CA 0.000 58.027 58.000 0.044 0.000 1.383 28 F CB 0.000 39.017 39.000 0.028 0.000 1.145 29 S N 2.562 118.408 115.700 0.243 0.000 2.525 29 S HA 0.609 4.684 4.470 -0.659 0.000 0.290 29 S C -0.928 173.720 174.600 0.079 0.000 1.152 29 S CA -0.839 57.440 58.200 0.132 0.000 1.072 29 S CB 1.869 65.176 63.200 0.180 0.000 1.027 29 S HN 0.542 nan 8.310 nan 0.000 0.500 30 N N 0.844 119.570 118.700 0.044 0.000 2.477 30 N HA 0.522 4.866 4.740 -0.659 0.000 0.284 30 N C -1.436 174.177 175.510 0.172 0.000 1.182 30 N CA -0.616 52.503 53.050 0.115 0.000 0.949 30 N CB 1.469 40.062 38.487 0.177 0.000 1.204 30 N HN 0.581 nan 8.380 nan 0.000 0.526 31 L N 1.053 122.333 121.223 0.095 0.000 2.343 31 L HA 0.647 4.592 4.340 -0.659 0.000 0.278 31 L C -0.840 175.988 176.870 -0.070 0.000 0.996 31 L CA -0.696 54.178 54.840 0.057 0.000 0.831 31 L CB 0.881 42.947 42.059 0.011 0.000 1.232 31 L HN 0.628 nan 8.230 nan 0.000 0.413 32 A N 5.614 128.330 122.820 -0.173 0.000 2.320 32 A HA 0.875 4.800 4.320 -0.659 0.000 0.334 32 A C -1.008 176.346 177.584 -0.384 0.000 1.147 32 A CA -0.534 51.207 52.037 -0.492 0.000 0.820 32 A CB 1.090 19.384 19.000 -1.178 0.000 1.218 32 A HN 0.807 nan 8.150 nan 0.000 0.482 33 I N -0.164 120.156 120.570 -0.416 0.000 2.827 33 I HA 0.490 4.265 4.170 -0.659 0.000 0.298 33 I C -1.818 174.108 176.117 -0.319 0.000 1.235 33 I CA -0.615 60.535 61.300 -0.250 0.000 1.021 33 I CB 1.805 39.705 38.000 -0.167 0.000 1.259 33 I HN 0.692 nan 8.210 nan 0.000 0.427 34 Y N 4.648 124.821 120.300 -0.211 0.000 2.334 34 Y HA 0.423 4.580 4.550 -0.655 0.000 0.328 34 Y C -0.699 175.048 175.900 -0.255 0.000 1.130 34 Y CA 0.331 58.334 58.100 -0.160 0.000 1.163 34 Y CB 1.475 39.967 38.460 0.053 0.000 1.207 34 Y HN 0.581 nan 8.280 nan 0.000 0.471 35 W N 1.766 122.906 121.300 -0.266 0.000 3.031 35 W HA 0.595 4.855 4.660 -0.665 0.000 0.337 35 W C 0.241 176.643 176.519 -0.194 0.000 1.187 35 W CA -0.212 56.927 57.345 -0.344 0.000 1.166 35 W CB 1.882 31.113 29.460 -0.381 0.000 1.437 35 W HN 0.665 nan 8.180 nan 0.000 0.551 36 G N 1.653 109.729 108.800 -1.208 0.000 2.428 36 G HA2 -0.221 3.344 3.960 -0.659 0.000 0.199 36 G HA3 -0.221 3.344 3.960 -0.659 0.000 0.199 36 G C 0.432 175.010 174.900 -0.538 0.000 1.005 36 G CA 0.196 44.686 45.100 -1.017 0.000 0.671 36 G HN 0.417 nan 8.290 nan 0.000 0.485 37 Q N 1.084 120.653 119.800 -0.384 0.000 2.157 37 Q HA 0.382 4.327 4.340 -0.659 0.000 0.229 37 Q C 0.904 176.786 176.000 -0.197 0.000 0.827 37 Q CA 0.452 56.171 55.803 -0.139 0.000 1.055 37 Q CB 0.958 29.816 28.738 0.199 0.000 1.157 37 Q HN 0.617 nan 8.270 nan 0.000 0.482 38 G N 2.797 111.397 108.800 -0.333 0.000 2.353 38 G HA2 0.405 3.970 3.960 -0.659 0.000 0.284 38 G HA3 0.405 3.970 3.960 -0.659 0.000 0.284 38 G C -2.461 172.351 174.900 -0.147 0.000 1.172 38 G CA -0.937 44.010 45.100 -0.254 0.000 0.854 38 G HN -0.061 nan 8.290 nan 0.000 0.485 39 P HA 0.057 nan 4.420 nan 0.000 0.271 39 P C 0.244 177.520 177.300 -0.040 0.000 1.226 39 P CA -0.150 62.919 63.100 -0.052 0.000 0.765 39 P CB 0.840 32.518 31.700 -0.037 0.000 0.835 40 N N 1.108 119.793 118.700 -0.026 0.000 2.708 40 N HA -0.203 4.141 4.740 -0.659 0.000 0.249 40 N C 0.053 175.567 175.510 0.007 0.000 1.097 40 N CA 0.904 53.950 53.050 -0.007 0.000 0.710 40 N CB -1.139 37.345 38.487 -0.006 0.000 1.032 40 N HN 0.634 nan 8.380 nan 0.000 0.551 41 Q N -0.184 119.612 119.800 -0.006 0.000 2.349 41 Q HA 0.075 4.019 4.340 -0.659 0.000 0.287 41 Q C 0.283 176.380 176.000 0.163 0.000 1.044 41 Q CA 0.038 55.876 55.803 0.059 0.000 0.918 41 Q CB 0.583 29.277 28.738 -0.073 0.000 1.242 41 Q HN 0.439 nan 8.270 nan 0.000 0.405 42 L N 2.440 123.802 121.223 0.231 0.000 2.482 42 L HA 0.089 4.033 4.340 -0.659 0.000 0.273 42 L C 1.088 178.258 176.870 0.499 0.000 1.228 42 L CA -0.301 54.668 54.840 0.216 0.000 0.827 42 L CB -0.006 42.005 42.059 -0.080 0.000 1.099 42 L HN 0.775 nan 8.230 nan 0.000 0.494 43 R N 1.273 121.975 120.500 0.337 0.000 2.774 43 R HA 0.080 4.025 4.340 -0.659 0.000 0.269 43 R C 0.985 177.397 176.300 0.187 0.000 1.068 43 R CA -0.729 55.593 56.100 0.371 0.000 1.180 43 R CB 0.323 30.726 30.300 0.172 0.000 1.077 43 R HN 0.465 nan 8.270 nan 0.000 0.513 44 L N 1.881 122.919 121.223 -0.308 0.000 2.081 44 L HA -0.237 3.708 4.340 -0.659 0.000 0.212 44 L C 2.415 179.059 176.870 -0.376 0.000 1.080 44 L CA 2.587 56.855 54.840 -0.953 0.000 0.754 44 L CB -0.689 40.534 42.059 -1.393 0.000 0.893 44 L HN 0.984 nan 8.230 nan 0.000 0.433 45 S N -1.979 113.579 115.700 -0.237 0.000 2.419 45 S HA -0.325 3.750 4.470 -0.659 0.000 0.235 45 S C 2.079 176.581 174.600 -0.163 0.000 1.019 45 S CA 1.265 59.360 58.200 -0.174 0.000 0.982 45 S CB -1.014 62.112 63.200 -0.123 0.000 0.789 45 S HN 0.774 nan 8.310 nan 0.000 0.490 46 H N 0.828 119.756 119.070 -0.235 0.000 2.352 46 H HA -0.029 4.132 4.556 -0.659 0.000 0.299 46 H C 1.310 176.325 175.328 -0.521 0.000 1.097 46 H CA 2.160 57.979 56.048 -0.383 0.000 1.311 46 H CB -0.463 29.011 29.762 -0.480 0.000 1.377 46 H HN 0.534 nan 8.280 nan 0.000 0.504 47 F N -0.845 118.978 119.950 -0.212 0.000 2.416 47 F HA 0.010 4.144 4.527 -0.656 0.000 0.296 47 F C 2.614 178.253 175.800 -0.268 0.000 1.099 47 F CA 0.413 58.266 58.000 -0.245 0.000 1.427 47 F CB -0.593 38.290 39.000 -0.194 0.000 1.079 47 F HN 0.257 nan 8.300 nan 0.000 0.536 48 c N -0.022 118.487 118.600 -0.151 0.000 2.403 48 c HA -0.207 3.967 4.570 -0.659 0.000 0.282 48 c C 2.392 176.379 174.090 -0.172 0.000 1.297 48 c CA 1.082 57.310 56.329 -0.169 0.000 1.785 48 c CB -1.272 41.127 42.510 -0.184 0.000 1.963 48 c HN 0.500 nan 8.230 nan 0.000 0.507 49 Q N 0.043 119.703 119.800 -0.232 0.000 2.360 49 Q HA 0.052 3.997 4.340 -0.659 0.000 0.202 49 Q C 0.739 176.599 176.000 -0.233 0.000 0.915 49 Q CA 0.038 55.704 55.803 -0.229 0.000 0.943 49 Q CB 0.139 28.719 28.738 -0.263 0.000 1.064 49 Q HN 0.692 nan 8.270 nan 0.000 0.511 50 E N 1.135 121.199 120.200 -0.226 0.000 2.001 50 E HA 0.059 4.014 4.350 -0.659 0.000 0.279 50 E C 0.122 176.655 176.600 -0.111 0.000 1.045 50 E CA -0.147 56.152 56.400 -0.169 0.000 0.833 50 E CB 0.660 30.283 29.700 -0.127 0.000 1.077 50 E HN 0.056 nan 8.360 nan 0.000 0.397 51 T N 1.838 116.327 114.554 -0.108 0.000 2.760 51 T HA -0.257 3.697 4.350 -0.659 0.000 0.269 51 T C 1.799 176.451 174.700 -0.079 0.000 1.047 51 T CA 1.867 63.913 62.100 -0.090 0.000 1.139 51 T CB -0.192 68.625 68.868 -0.085 0.000 0.855 51 T HN 0.562 nan 8.240 nan 0.000 0.471 52 S N 1.049 116.704 115.700 -0.075 0.000 2.481 52 S HA 0.091 4.166 4.470 -0.659 0.000 0.231 52 S C 0.808 175.373 174.600 -0.057 0.000 0.996 52 S CA 0.109 58.269 58.200 -0.068 0.000 0.942 52 S CB -0.758 62.400 63.200 -0.069 0.000 0.768 52 S HN 0.451 nan 8.310 nan 0.000 0.520 53 L N 2.512 123.700 121.223 -0.058 0.000 2.410 53 L HA 0.240 4.185 4.340 -0.659 0.000 0.273 53 L C 0.669 177.484 176.870 -0.091 0.000 1.144 53 L CA -0.279 54.519 54.840 -0.070 0.000 0.863 53 L CB 0.476 42.496 42.059 -0.065 0.000 1.140 53 L HN 0.163 nan 8.230 nan 0.000 0.463 54 D N 3.472 123.810 120.400 -0.105 0.000 2.379 54 D HA 0.291 4.536 4.640 -0.659 0.000 0.218 54 D C 0.380 176.573 176.300 -0.179 0.000 1.006 54 D CA 0.944 54.875 54.000 -0.116 0.000 0.893 54 D CB 1.320 42.072 40.800 -0.079 0.000 1.019 54 D HN 0.320 nan 8.370 nan 0.000 0.503 55 I N 1.076 121.505 120.570 -0.235 0.000 2.680 55 I HA 0.306 4.081 4.170 -0.659 0.000 0.291 55 I C -1.197 174.717 176.117 -0.338 0.000 1.244 55 I CA -0.571 60.543 61.300 -0.309 0.000 1.042 55 I CB 2.991 40.730 38.000 -0.434 0.000 1.277 55 I HN -0.317 nan 8.210 nan 0.000 0.423 56 I N 5.431 125.819 120.570 -0.304 0.000 2.439 56 I HA 0.338 4.112 4.170 -0.659 0.000 0.285 56 I C -0.728 175.194 176.117 -0.325 0.000 1.021 56 I CA -0.606 60.505 61.300 -0.314 0.000 1.091 56 I CB 1.639 39.488 38.000 -0.252 0.000 1.242 56 I HN 0.457 nan 8.210 nan 0.000 0.439 57 N N 7.642 126.053 118.700 -0.483 0.000 2.426 57 N HA 0.498 4.843 4.740 -0.659 0.000 0.275 57 N C -0.674 174.672 175.510 -0.273 0.000 1.019 57 N CA -0.275 52.485 53.050 -0.483 0.000 0.941 57 N CB 2.224 40.076 38.487 -1.058 0.000 1.123 57 N HN 0.464 nan 8.380 nan 0.000 0.486 58 I N 1.157 121.682 120.570 -0.075 0.000 2.330 58 I HA 0.334 4.109 4.170 -0.659 0.000 0.289 58 I C 0.838 177.005 176.117 0.084 0.000 1.001 58 I CA -0.649 60.711 61.300 0.099 0.000 1.193 58 I CB 1.407 39.502 38.000 0.158 0.000 1.345 58 I HN 0.370 nan 8.210 nan 0.000 0.461 59 G N 5.782 114.470 108.800 -0.187 0.000 2.416 59 G HA2 0.773 4.338 3.960 -0.659 0.000 0.329 59 G HA3 0.773 4.338 3.960 -0.659 0.000 0.329 59 G C -1.252 173.442 174.900 -0.342 0.000 1.173 59 G CA -0.185 44.372 45.100 -0.905 0.000 0.929 59 G HN 0.346 nan 8.290 nan 0.000 0.475 60 F N -0.072 119.874 119.950 -0.007 0.000 2.662 60 F HA 0.430 4.557 4.527 -0.667 0.000 0.312 60 F C -0.331 175.458 175.800 -0.018 0.000 1.113 60 F CA -1.101 56.961 58.000 0.104 0.000 0.951 60 F CB 1.979 41.046 39.000 0.111 0.000 1.344 60 F HN 0.149 nan 8.300 nan 0.000 0.462 61 I N 3.287 124.098 120.570 0.401 0.000 2.269 61 I HA 0.163 3.937 4.170 -0.659 0.000 0.293 61 I C 0.291 176.684 176.117 0.461 0.000 1.106 61 I CA -0.103 61.431 61.300 0.391 0.000 1.248 61 I CB 0.108 38.374 38.000 0.444 0.000 1.444 61 I HN 0.595 nan 8.210 nan 0.000 0.497 62 N N 4.984 123.847 118.700 0.272 0.000 2.184 62 N HA -0.026 4.318 4.740 -0.659 0.000 0.206 62 N C -0.569 174.707 175.510 -0.391 0.000 1.151 62 N CA -0.055 52.977 53.050 -0.029 0.000 0.878 62 N CB 0.287 38.676 38.487 -0.164 0.000 1.014 62 N HN 0.287 nan 8.380 nan 0.000 0.512 63 Y N 0.528 120.918 120.300 0.150 0.000 2.350 63 Y HA 0.480 4.636 4.550 -0.658 0.000 0.338 63 Y C -0.451 175.579 175.900 0.218 0.000 0.961 63 Y CA -1.088 57.038 58.100 0.043 0.000 1.100 63 Y CB 1.045 39.520 38.460 0.026 0.000 1.179 63 Y HN -0.236 nan 8.280 nan 0.000 0.454 64 F N 3.618 123.546 119.950 -0.036 0.000 2.403 64 F HA 0.398 4.532 4.527 -0.656 0.000 0.326 64 F C -1.503 174.065 175.800 -0.386 0.000 1.081 64 F CA -3.483 54.309 58.000 -0.346 0.000 1.041 64 F CB 0.939 39.824 39.000 -0.191 0.000 1.234 64 F HN 0.302 nan 8.300 nan 0.000 0.503 65 P HA -0.118 nan 4.420 nan 0.000 0.218 65 P C 1.014 178.125 177.300 -0.314 0.000 1.149 65 P CA 1.438 64.351 63.100 -0.312 0.000 0.817 65 P CB 0.325 31.819 31.700 -0.343 0.000 0.785 66 D N -0.927 119.331 120.400 -0.236 0.000 2.219 66 D HA -0.068 4.176 4.640 -0.659 0.000 0.205 66 D C 1.355 177.495 176.300 -0.266 0.000 0.970 66 D CA 1.143 54.974 54.000 -0.281 0.000 0.851 66 D CB -0.037 40.700 40.800 -0.105 0.000 0.943 66 D HN 0.263 nan 8.370 nan 0.000 0.488 67 M N -0.614 118.894 119.600 -0.153 0.000 2.589 67 M HA 0.240 4.325 4.480 -0.659 0.000 0.344 67 M C 0.052 176.313 176.300 -0.065 0.000 1.168 67 M CA -0.289 54.952 55.300 -0.099 0.000 0.956 67 M CB 0.077 32.641 32.600 -0.061 0.000 1.370 67 M HN -0.210 nan 8.290 nan 0.000 0.518 68 S N 0.553 116.201 115.700 -0.087 0.000 2.570 68 S HA 0.859 4.934 4.470 -0.659 0.000 0.286 68 S C -3.103 171.476 174.600 -0.035 0.000 1.099 68 S CA -1.073 57.102 58.200 -0.042 0.000 0.913 68 S CB 2.183 65.393 63.200 0.018 0.000 1.085 68 S HN 0.044 nan 8.310 nan 0.000 0.480 69 P HA 0.257 nan 4.420 nan 0.000 0.261 69 P C 1.024 178.313 177.300 -0.019 0.000 1.183 69 P CA 1.554 64.634 63.100 -0.033 0.000 0.761 69 P CB 0.067 31.720 31.700 -0.078 0.000 0.785 70 G N 3.471 112.294 108.800 0.038 0.000 2.159 70 G HA2 -0.307 3.257 3.960 -0.659 0.000 0.256 70 G HA3 -0.307 3.257 3.960 -0.659 0.000 0.256 70 G C 0.384 175.461 174.900 0.294 0.000 0.977 70 G CA 0.370 45.482 45.100 0.020 0.000 0.652 70 G HN 0.635 nan 8.290 nan 0.000 0.531 71 H N -3.001 116.118 119.070 0.081 0.000 2.884 71 H HA -0.138 4.023 4.556 -0.659 0.000 0.289 71 H C 0.602 176.042 175.328 0.185 0.000 1.142 71 H CA 1.132 57.245 56.048 0.109 0.000 1.158 71 H CB -1.725 28.101 29.762 0.107 0.000 1.325 71 H HN 0.670 nan 8.280 nan 0.000 0.366 72 W N 1.521 122.781 121.300 -0.068 0.000 2.381 72 W HA 0.399 4.666 4.660 -0.656 0.000 0.329 72 W C -1.867 174.456 176.519 -0.327 0.000 1.157 72 W CA -2.498 54.660 57.345 -0.311 0.000 1.240 72 W CB 0.194 29.583 29.460 -0.118 0.000 1.199 72 W HN -0.055 nan 8.180 nan 0.000 0.579 73 P HA 0.297 nan 4.420 nan 0.000 0.273 73 P C -0.102 177.322 177.300 0.207 0.000 1.250 73 P CA -0.006 63.062 63.100 -0.054 0.000 0.793 73 P CB 1.178 32.882 31.700 0.006 0.000 1.011 74 G N -0.470 108.530 108.800 0.333 0.000 2.630 74 G HA2 0.635 4.199 3.960 -0.659 0.000 0.296 74 G HA3 0.635 4.199 3.960 -0.659 0.000 0.296 74 G C -1.142 174.021 174.900 0.438 0.000 1.285 74 G CA -0.627 44.697 45.100 0.373 0.000 0.958 74 G HN 0.654 nan 8.290 nan 0.000 0.479 75 S N -0.383 115.529 115.700 0.353 0.000 2.595 75 S HA 0.728 4.803 4.470 -0.659 0.000 0.281 75 S C -1.187 173.420 174.600 0.011 0.000 1.117 75 S CA -1.024 57.264 58.200 0.146 0.000 0.873 75 S CB 2.442 65.762 63.200 0.200 0.000 1.108 75 S HN 0.763 nan 8.310 nan 0.000 0.477 76 N N 0.232 118.730 118.700 -0.338 0.000 2.478 76 N HA 0.385 4.729 4.740 -0.659 0.000 0.291 76 N C -1.976 173.216 175.510 -0.531 0.000 1.090 76 N CA -0.461 52.466 53.050 -0.206 0.000 0.911 76 N CB 1.340 39.871 38.487 0.072 0.000 1.546 76 N HN 0.646 nan 8.380 nan 0.000 0.500 77 F N 2.235 122.283 119.950 0.163 0.000 2.850 77 F HA 0.381 4.510 4.527 -0.664 0.000 0.329 77 F C 1.519 177.283 175.800 -0.060 0.000 1.182 77 F CA 0.188 58.212 58.000 0.041 0.000 1.270 77 F CB 0.442 39.503 39.000 0.101 0.000 0.979 77 F HN 0.746 nan 8.300 nan 0.000 0.506 78 G N 2.337 111.179 108.800 0.070 0.000 2.574 78 G HA2 -0.448 3.117 3.960 -0.659 0.000 0.286 78 G HA3 -0.448 3.117 3.960 -0.659 0.000 0.286 78 G C 0.922 175.852 174.900 0.051 0.000 1.212 78 G CA 0.545 45.655 45.100 0.018 0.000 0.979 78 G HN 0.515 nan 8.290 nan 0.000 0.557 79 N N 1.254 119.966 118.700 0.020 0.000 2.501 79 N HA 0.031 4.375 4.740 -0.659 0.000 0.195 79 N C 1.630 177.200 175.510 0.100 0.000 1.213 79 N CA 1.572 54.655 53.050 0.056 0.000 0.864 79 N CB 0.108 38.618 38.487 0.039 0.000 0.999 79 N HN 0.644 nan 8.380 nan 0.000 0.454 80 Q N -0.478 119.398 119.800 0.127 0.000 2.311 80 Q HA 0.091 4.036 4.340 -0.659 0.000 0.203 80 Q C 0.975 177.110 176.000 0.226 0.000 0.954 80 Q CA 0.665 56.587 55.803 0.200 0.000 0.885 80 Q CB -0.057 28.838 28.738 0.262 0.000 0.963 80 Q HN 0.501 nan 8.270 nan 0.000 0.471 81 c N 0.201 118.944 118.600 0.239 0.000 3.188 81 c HA 0.048 4.223 4.570 -0.659 0.000 0.315 81 c C 0.700 174.915 174.090 0.208 0.000 1.285 81 c CA 0.461 56.938 56.329 0.246 0.000 1.729 81 c CB 0.212 42.919 42.510 0.327 0.000 2.257 81 c HN 0.755 nan 8.230 nan 0.000 0.645 82 D N -2.118 118.384 120.400 0.171 0.000 1.762 82 D HA -0.073 4.171 4.640 -0.659 0.000 0.198 82 D C 1.059 177.427 176.300 0.112 0.000 1.111 82 D CA 1.487 55.570 54.000 0.139 0.000 1.150 82 D CB -1.701 39.182 40.800 0.139 0.000 1.326 82 D HN 0.962 nan 8.370 nan 0.000 0.637 83 G N -0.343 108.530 108.800 0.121 0.000 2.213 83 G HA2 -0.218 3.346 3.960 -0.659 0.000 0.236 83 G HA3 -0.218 3.346 3.960 -0.659 0.000 0.236 83 G C 0.380 175.321 174.900 0.069 0.000 0.991 83 G CA 0.577 45.734 45.100 0.096 0.000 0.629 83 G HN 1.106 nan 8.290 nan 0.000 0.517 84 S N 0.487 116.223 115.700 0.059 0.000 2.563 84 S HA 0.411 4.486 4.470 -0.659 0.000 0.294 84 S C 0.694 175.287 174.600 -0.011 0.000 1.279 84 S CA 0.448 58.659 58.200 0.019 0.000 1.069 84 S CB 1.332 64.540 63.200 0.014 0.000 0.828 84 S HN 1.584 nan 8.310 nan 0.000 0.497 85 V N 1.674 121.571 119.914 -0.028 0.000 2.919 85 V HA 0.617 4.342 4.120 -0.659 0.000 0.316 85 V C -0.853 175.198 176.094 -0.072 0.000 1.077 85 V CA -1.268 61.022 62.300 -0.017 0.000 0.977 85 V CB 0.569 32.412 31.823 0.033 0.000 1.039 85 V HN 0.682 nan 8.190 nan 0.000 0.441 86 Y N 0.995 121.370 120.300 0.125 0.000 2.397 86 Y HA 0.513 4.667 4.550 -0.660 0.000 0.335 86 Y C 0.540 176.399 175.900 -0.068 0.000 1.213 86 Y CA 0.080 58.233 58.100 0.089 0.000 1.391 86 Y CB 1.064 39.676 38.460 0.254 0.000 1.293 86 Y HN 0.495 nan 8.280 nan 0.000 0.557 87 V N 2.822 122.777 119.914 0.069 0.000 2.459 87 V HA 0.308 4.033 4.120 -0.659 0.000 0.295 87 V C 0.155 176.159 176.094 -0.151 0.000 1.029 87 V CA -1.105 61.147 62.300 -0.079 0.000 0.874 87 V CB 1.552 33.353 31.823 -0.037 0.000 0.985 87 V HN 0.927 nan 8.190 nan 0.000 0.438 88 T N 0.908 115.254 114.554 -0.347 0.000 2.766 88 T HA 0.109 4.063 4.350 -0.659 0.000 0.295 88 T C 1.082 175.711 174.700 -0.119 0.000 1.024 88 T CA 0.117 62.004 62.100 -0.354 0.000 1.018 88 T CB 0.151 68.736 68.868 -0.471 0.000 1.002 88 T HN 0.631 nan 8.240 nan 0.000 0.532 89 N N 0.182 118.858 118.700 -0.039 0.000 2.334 89 N HA -0.133 4.212 4.740 -0.659 0.000 0.187 89 N C 0.771 176.263 175.510 -0.031 0.000 1.016 89 N CA 1.193 54.234 53.050 -0.014 0.000 0.879 89 N CB -0.168 38.323 38.487 0.007 0.000 0.965 89 N HN 0.638 nan 8.380 nan 0.000 0.438 90 D N -1.064 119.303 120.400 -0.055 0.000 2.340 90 D HA 0.132 4.377 4.640 -0.659 0.000 0.220 90 D C 1.060 177.324 176.300 -0.060 0.000 1.039 90 D CA 0.346 54.315 54.000 -0.052 0.000 0.866 90 D CB 0.081 40.848 40.800 -0.055 0.000 0.913 90 D HN 0.284 nan 8.370 nan 0.000 0.523 91 G N 0.135 108.892 108.800 -0.072 0.000 2.143 91 G HA2 -0.276 3.288 3.960 -0.659 0.000 0.248 91 G HA3 -0.276 3.288 3.960 -0.659 0.000 0.248 91 G C 0.272 175.119 174.900 -0.087 0.000 0.991 91 G CA 0.258 45.318 45.100 -0.067 0.000 0.689 91 G HN 0.271 nan 8.290 nan 0.000 0.522 92 V N 0.988 120.823 119.914 -0.130 0.000 2.488 92 V HA 0.389 4.114 4.120 -0.659 0.000 0.277 92 V C 1.143 177.130 176.094 -0.178 0.000 1.046 92 V CA -0.634 61.579 62.300 -0.145 0.000 0.986 92 V CB 1.681 33.407 31.823 -0.163 0.000 0.989 92 V HN 0.238 nan 8.190 nan 0.000 0.475 93 V N 5.915 125.756 119.914 -0.121 0.000 2.439 93 V HA 0.197 3.922 4.120 -0.659 0.000 0.271 93 V C 0.979 177.004 176.094 -0.116 0.000 1.040 93 V CA 0.114 62.354 62.300 -0.101 0.000 1.002 93 V CB 0.850 32.635 31.823 -0.063 0.000 1.000 93 V HN 1.110 nan 8.190 nan 0.000 0.477 94 T N 2.433 116.918 114.554 -0.114 0.000 2.852 94 T HA 0.404 4.359 4.350 -0.659 0.000 0.281 94 T C 0.506 175.190 174.700 -0.027 0.000 0.993 94 T CA -0.676 61.377 62.100 -0.080 0.000 0.933 94 T CB 1.143 69.983 68.868 -0.047 0.000 1.187 94 T HN 0.540 nan 8.240 nan 0.000 0.559 95 K N -0.349 120.042 120.400 -0.015 0.000 2.399 95 K HA 0.325 4.249 4.320 -0.659 0.000 0.204 95 K C -0.354 176.324 176.600 0.131 0.000 1.023 95 K CA -0.376 55.874 56.287 -0.061 0.000 1.127 95 K CB 0.138 32.398 32.500 -0.399 0.000 0.856 95 K HN 0.259 nan 8.250 nan 0.000 0.514 96 L N 2.291 123.686 121.223 0.286 0.000 2.283 96 L HA 0.216 4.160 4.340 -0.659 0.000 0.287 96 L C -0.494 176.617 176.870 0.401 0.000 1.073 96 L CA -0.343 54.773 54.840 0.459 0.000 0.822 96 L CB 0.220 42.704 42.059 0.710 0.000 1.186 96 L HN 0.079 nan 8.230 nan 0.000 0.436 97 L N 4.631 126.056 121.223 0.337 0.000 2.559 97 L HA 0.054 3.999 4.340 -0.659 0.000 0.274 97 L C 1.266 178.225 176.870 0.149 0.000 1.205 97 L CA 0.427 55.412 54.840 0.242 0.000 0.907 97 L CB 0.360 42.616 42.059 0.329 0.000 1.153 97 L HN 0.884 nan 8.230 nan 0.000 0.490 98 S N 0.072 115.680 115.700 -0.152 0.000 2.539 98 S HA 0.145 4.220 4.470 -0.659 0.000 0.221 98 S C 0.913 175.418 174.600 -0.158 0.000 0.987 98 S CA 0.130 58.041 58.200 -0.482 0.000 0.929 98 S CB 0.631 63.150 63.200 -1.135 0.000 0.832 98 S HN 0.726 nan 8.310 nan 0.000 0.492 99 G N 0.681 109.471 108.800 -0.016 0.000 4.975 99 G HA2 0.419 3.983 3.960 -0.659 0.000 0.312 99 G HA3 0.419 3.983 3.960 -0.659 0.000 0.312 99 G C -0.228 174.685 174.900 0.021 0.000 1.425 99 G CA -0.415 44.697 45.100 0.020 0.000 1.076 99 G HN 0.444 nan 8.290 nan 0.000 0.586 100 c N 1.217 119.789 118.600 -0.046 0.000 2.447 100 c HA 0.286 4.461 4.570 -0.659 0.000 0.402 100 c C 1.607 175.707 174.090 0.016 0.000 1.356 100 c CA -0.703 55.703 56.329 0.128 0.000 1.712 100 c CB -1.914 40.824 42.510 0.380 0.000 2.540 100 c HN 0.765 nan 8.230 nan 0.000 0.593 101 H N 0.008 119.168 119.070 0.149 0.000 2.387 101 H HA -0.150 4.012 4.556 -0.657 0.000 0.299 101 H C 2.185 177.547 175.328 0.057 0.000 1.099 101 H CA 1.596 57.706 56.048 0.102 0.000 1.315 101 H CB 0.075 29.886 29.762 0.083 0.000 1.380 101 H HN 0.600 nan 8.280 nan 0.000 0.513 102 Q N -0.074 119.818 119.800 0.152 0.000 2.167 102 Q HA -0.081 3.864 4.340 -0.659 0.000 0.202 102 Q C 2.120 178.105 176.000 -0.026 0.000 0.970 102 Q CA 1.142 56.992 55.803 0.078 0.000 0.855 102 Q CB 0.102 28.912 28.738 0.119 0.000 0.911 102 Q HN 0.561 nan 8.270 nan 0.000 0.438 103 I N 0.204 120.727 120.570 -0.078 0.000 2.277 103 I HA -0.240 3.535 4.170 -0.659 0.000 0.243 103 I C 2.547 178.410 176.117 -0.423 0.000 1.094 103 I CA 0.720 61.825 61.300 -0.325 0.000 1.393 103 I CB -0.277 37.422 38.000 -0.502 0.000 1.078 103 I HN 0.249 nan 8.210 nan 0.000 0.417 104 M N 1.182 120.615 119.600 -0.280 0.000 2.108 104 M HA -0.297 3.788 4.480 -0.659 0.000 0.257 104 M C 2.080 178.327 176.300 -0.088 0.000 1.071 104 M CA 2.110 57.336 55.300 -0.123 0.000 1.093 104 M CB -0.156 32.474 32.600 0.049 0.000 1.345 104 M HN 0.190 nan 8.290 nan 0.000 0.403 105 E N -0.217 119.947 120.200 -0.059 0.000 2.150 105 E HA -0.180 3.775 4.350 -0.659 0.000 0.193 105 E C 1.399 177.937 176.600 -0.102 0.000 0.985 105 E CA 1.359 57.729 56.400 -0.050 0.000 0.814 105 E CB -0.048 29.641 29.700 -0.017 0.000 0.752 105 E HN 0.595 nan 8.360 nan 0.000 0.466 106 D N 0.435 120.736 120.400 -0.165 0.000 2.216 106 D HA 0.021 4.266 4.640 -0.659 0.000 0.208 106 D C 1.934 178.088 176.300 -0.243 0.000 0.960 106 D CA 0.359 54.232 54.000 -0.212 0.000 0.861 106 D CB -0.044 40.588 40.800 -0.280 0.000 0.985 106 D HN 0.088 nan 8.370 nan 0.000 0.493 107 I N 1.454 121.855 120.570 -0.282 0.000 2.145 107 I HA -0.246 3.529 4.170 -0.659 0.000 0.244 107 I C -0.694 175.323 176.117 -0.167 0.000 1.075 107 I CA 1.401 62.547 61.300 -0.256 0.000 1.332 107 I CB -1.221 36.619 38.000 -0.266 0.000 1.033 107 I HN 0.030 nan 8.210 nan 0.000 0.410 108 P HA -0.122 nan 4.420 nan 0.000 0.220 108 P C 1.761 179.005 177.300 -0.093 0.000 1.148 108 P CA 1.365 64.412 63.100 -0.088 0.000 0.803 108 P CB -0.028 31.634 31.700 -0.063 0.000 0.782 109 I N -1.448 119.056 120.570 -0.110 0.000 2.179 109 I HA -0.277 3.498 4.170 -0.659 0.000 0.242 109 I C 2.260 178.306 176.117 -0.118 0.000 1.088 109 I CA 1.354 62.590 61.300 -0.108 0.000 1.357 109 I CB -0.919 37.009 38.000 -0.119 0.000 1.051 109 I HN 0.056 nan 8.210 nan 0.000 0.409 110 c N 0.395 118.908 118.600 -0.146 0.000 2.446 110 c HA -0.161 4.014 4.570 -0.659 0.000 0.277 110 c C 2.889 176.906 174.090 -0.122 0.000 1.275 110 c CA 0.941 57.180 56.329 -0.150 0.000 1.727 110 c CB -0.958 41.437 42.510 -0.191 0.000 2.010 110 c HN 0.508 nan 8.230 nan 0.000 0.486 111 Q N 0.129 119.862 119.800 -0.111 0.000 2.224 111 Q HA -0.062 3.882 4.340 -0.659 0.000 0.203 111 Q C 2.215 178.172 176.000 -0.072 0.000 0.970 111 Q CA 1.520 57.271 55.803 -0.087 0.000 0.865 111 Q CB -0.206 28.487 28.738 -0.075 0.000 0.922 111 Q HN 0.734 nan 8.270 nan 0.000 0.445 112 A N 0.260 123.037 122.820 -0.072 0.000 2.169 112 A HA 0.188 4.113 4.320 -0.659 0.000 0.212 112 A C 1.875 179.422 177.584 -0.062 0.000 1.153 112 A CA 0.851 52.852 52.037 -0.060 0.000 0.756 112 A CB -0.073 18.893 19.000 -0.056 0.000 0.813 112 A HN 0.302 nan 8.150 nan 0.000 0.471 113 A N -1.484 121.291 122.820 -0.075 0.000 2.278 113 A HA 0.434 4.359 4.320 -0.659 0.000 0.212 113 A C 1.699 179.241 177.584 -0.069 0.000 1.213 113 A CA 1.008 53.000 52.037 -0.075 0.000 0.840 113 A CB -0.912 18.033 19.000 -0.092 0.000 0.866 113 A HN 1.697 nan 8.150 nan 0.000 0.489 114 G N -0.386 108.376 108.800 -0.064 0.000 2.179 114 G HA2 -0.280 3.285 3.960 -0.659 0.000 0.260 114 G HA3 -0.280 3.285 3.960 -0.659 0.000 0.260 114 G C 0.266 175.125 174.900 -0.069 0.000 0.977 114 G CA 0.582 45.649 45.100 -0.055 0.000 0.641 114 G HN 0.613 nan 8.290 nan 0.000 0.533 115 K N 0.346 120.692 120.400 -0.090 0.000 2.202 115 K HA 0.490 4.415 4.320 -0.659 0.000 0.264 115 K C 0.234 176.762 176.600 -0.119 0.000 1.010 115 K CA -0.148 56.070 56.287 -0.115 0.000 0.940 115 K CB 0.773 33.194 32.500 -0.133 0.000 0.983 115 K HN 0.159 nan 8.250 nan 0.000 0.475 116 K N 1.241 121.551 120.400 -0.151 0.000 2.211 116 K HA 0.292 4.217 4.320 -0.659 0.000 0.275 116 K C -0.953 175.559 176.600 -0.146 0.000 1.024 116 K CA -0.572 55.628 56.287 -0.145 0.000 0.887 116 K CB 1.554 33.912 32.500 -0.238 0.000 1.084 116 K HN 0.172 nan 8.250 nan 0.000 0.463 117 V N 5.426 125.275 119.914 -0.109 0.000 2.384 117 V HA 0.389 4.113 4.120 -0.659 0.000 0.287 117 V C -0.483 175.554 176.094 -0.095 0.000 1.020 117 V CA -0.801 61.423 62.300 -0.127 0.000 0.850 117 V CB 0.977 32.716 31.823 -0.140 0.000 0.987 117 V HN 0.598 nan 8.190 nan 0.000 0.436 118 L N 5.181 126.343 121.223 -0.101 0.000 2.346 118 L HA 0.612 4.556 4.340 -0.659 0.000 0.274 118 L C -0.774 176.047 176.870 -0.082 0.000 1.007 118 L CA -0.890 53.905 54.840 -0.076 0.000 0.818 118 L CB 2.081 44.168 42.059 0.046 0.000 1.284 118 L HN 0.453 nan 8.230 nan 0.000 0.424 119 L N 1.844 122.988 121.223 -0.132 0.000 2.264 119 L HA 0.445 4.390 4.340 -0.659 0.000 0.289 119 L C 0.003 176.949 176.870 0.128 0.000 1.044 119 L CA 0.451 55.284 54.840 -0.012 0.000 0.807 119 L CB 1.597 43.592 42.059 -0.106 0.000 1.192 119 L HN 0.550 nan 8.230 nan 0.000 0.425 120 S N 5.212 121.030 115.700 0.196 0.000 2.525 120 S HA 0.669 4.744 4.470 -0.659 0.000 0.278 120 S C -0.295 174.565 174.600 0.433 0.000 1.234 120 S CA -0.549 57.850 58.200 0.331 0.000 1.058 120 S CB 0.281 63.739 63.200 0.430 0.000 0.983 120 S HN 0.541 nan 8.310 nan 0.000 0.495 121 I N 4.405 125.162 120.570 0.313 0.000 2.378 121 I HA 0.601 4.376 4.170 -0.659 0.000 0.291 121 I C 1.015 177.337 176.117 0.341 0.000 0.992 121 I CA 0.114 61.570 61.300 0.260 0.000 1.154 121 I CB 1.349 39.247 38.000 -0.170 0.000 1.315 121 I HN 0.956 nan 8.210 nan 0.000 0.448 122 G N 4.109 113.167 108.800 0.430 0.000 3.138 122 G HA2 0.206 3.771 3.960 -0.659 0.000 0.247 122 G HA3 0.206 3.771 3.960 -0.659 0.000 0.247 122 G C 0.385 174.992 174.900 -0.489 0.000 1.642 122 G CA -0.074 45.122 45.100 0.161 0.000 1.087 122 G HN 1.646 nan 8.290 nan 0.000 0.558 123 G N -0.947 107.297 108.800 -0.926 0.000 2.632 123 G HA2 0.311 3.876 3.960 -0.659 0.000 0.224 123 G HA3 0.311 3.876 3.960 -0.659 0.000 0.224 123 G C 1.184 175.698 174.900 -0.643 0.000 1.341 123 G CA 1.944 46.175 45.100 -1.449 0.000 0.880 123 G HN 2.381 nan 8.290 nan 0.000 0.566 124 A N -1.403 121.139 122.820 -0.464 0.000 1.975 124 A HA 0.514 4.439 4.320 -0.659 0.000 0.215 124 A C 0.879 178.455 177.584 -0.013 0.000 1.170 124 A CA 2.147 54.089 52.037 -0.158 0.000 0.656 124 A CB 0.023 18.958 19.000 -0.108 0.000 0.821 124 A HN 1.814 nan 8.150 nan 0.000 0.449 125 Y N 1.008 121.199 120.300 -0.183 0.000 2.376 125 Y HA 0.556 4.710 4.550 -0.660 0.000 0.340 125 Y C -2.774 172.961 175.900 -0.276 0.000 0.965 125 Y CA -2.774 55.225 58.100 -0.167 0.000 1.078 125 Y CB 2.109 40.518 38.460 -0.085 0.000 1.193 125 Y HN 0.044 nan 8.280 nan 0.000 0.452 126 P HA 0.339 nan 4.420 nan 0.000 0.280 126 P C -2.694 174.226 177.300 -0.634 0.000 1.272 126 P CA -1.956 60.388 63.100 -1.260 0.000 0.819 126 P CB 1.504 32.499 31.700 -1.176 0.000 1.122 127 P HA 0.121 nan 4.420 nan 0.000 0.259 127 P C -0.217 176.813 177.300 -0.450 0.000 1.530 127 P CA 0.381 63.119 63.100 -0.603 0.000 1.022 127 P CB -0.162 31.088 31.700 -0.750 0.000 1.514 128 D N -2.012 118.171 120.400 -0.361 0.000 2.571 128 D HA 0.074 4.318 4.640 -0.659 0.000 0.239 128 D C -0.034 176.130 176.300 -0.227 0.000 1.267 128 D CA -0.165 53.687 54.000 -0.247 0.000 0.823 128 D CB 0.061 40.742 40.800 -0.198 0.000 1.056 128 D HN -0.009 nan 8.370 nan 0.000 0.494 129 Q N 0.600 120.207 119.800 -0.320 0.000 2.274 129 Q HA 0.654 4.599 4.340 -0.659 0.000 0.260 129 Q C -0.028 175.870 176.000 -0.170 0.000 0.974 129 Q CA -0.384 55.168 55.803 -0.418 0.000 0.876 129 Q CB 2.309 30.423 28.738 -1.039 0.000 1.297 129 Q HN 0.324 nan 8.270 nan 0.000 0.446 130 S N 0.187 115.968 115.700 0.136 0.000 2.683 130 S HA 0.631 4.705 4.470 -0.659 0.000 0.269 130 S C -0.830 174.045 174.600 0.459 0.000 1.165 130 S CA -0.864 57.604 58.200 0.447 0.000 0.840 130 S CB 0.500 63.849 63.200 0.249 0.000 1.169 130 S HN 0.448 nan 8.310 nan 0.000 0.490 131 I N 1.440 122.201 120.570 0.318 0.000 2.404 131 I HA 0.361 4.136 4.170 -0.659 0.000 0.293 131 I C 0.274 176.491 176.117 0.168 0.000 0.992 131 I CA -0.817 60.607 61.300 0.208 0.000 1.149 131 I CB 1.470 39.527 38.000 0.095 0.000 1.315 131 I HN 0.594 nan 8.210 nan 0.000 0.446 132 L N 4.203 125.469 121.223 0.072 0.000 2.513 132 L HA 0.170 4.115 4.340 -0.659 0.000 0.222 132 L C 0.628 177.429 176.870 -0.115 0.000 1.096 132 L CA 0.316 55.100 54.840 -0.093 0.000 0.857 132 L CB -0.046 41.975 42.059 -0.064 0.000 1.026 132 L HN 0.749 nan 8.230 nan 0.000 0.469 133 S N -2.656 113.150 115.700 0.176 0.000 2.596 133 S HA 0.301 4.376 4.470 -0.659 0.000 0.270 133 S C 0.306 175.118 174.600 0.353 0.000 1.155 133 S CA -0.836 57.515 58.200 0.251 0.000 0.827 133 S CB 1.663 64.929 63.200 0.110 0.000 1.130 133 S HN -0.057 nan 8.310 nan 0.000 0.467 134 E N 0.999 121.360 120.200 0.268 0.000 2.150 134 E HA -0.112 3.842 4.350 -0.659 0.000 0.193 134 E C 0.747 177.369 176.600 0.037 0.000 0.985 134 E CA 1.070 57.510 56.400 0.067 0.000 0.814 134 E CB -0.260 29.442 29.700 0.003 0.000 0.752 134 E HN 0.658 nan 8.360 nan 0.000 0.466 135 D N 0.875 121.314 120.400 0.066 0.000 2.084 135 D HA -0.126 4.119 4.640 -0.659 0.000 0.194 135 D C 2.137 178.479 176.300 0.070 0.000 0.990 135 D CA 1.930 55.963 54.000 0.055 0.000 0.826 135 D CB -0.243 40.595 40.800 0.064 0.000 0.971 135 D HN 0.190 nan 8.370 nan 0.000 0.453 136 S N 0.423 116.180 115.700 0.095 0.000 2.423 136 S HA -0.014 4.061 4.470 -0.659 0.000 0.231 136 S C 2.087 176.753 174.600 0.111 0.000 1.014 136 S CA 1.110 59.373 58.200 0.105 0.000 0.965 136 S CB -0.077 63.181 63.200 0.096 0.000 0.785 136 S HN 0.229 nan 8.310 nan 0.000 0.495 137 A N 1.597 124.461 122.820 0.074 0.000 1.898 137 A HA 0.118 4.043 4.320 -0.659 0.000 0.216 137 A C 2.401 179.971 177.584 -0.023 0.000 1.181 137 A CA 1.491 53.539 52.037 0.019 0.000 0.620 137 A CB -1.108 17.831 19.000 -0.102 0.000 0.819 137 A HN 0.448 nan 8.150 nan 0.000 0.442 138 V N -0.030 119.862 119.914 -0.036 0.000 2.287 138 V HA -0.264 3.461 4.120 -0.659 0.000 0.248 138 V C 3.033 179.143 176.094 0.027 0.000 1.053 138 V CA 2.050 64.318 62.300 -0.052 0.000 1.027 138 V CB -1.203 30.590 31.823 -0.049 0.000 0.646 138 V HN 0.604 nan 8.190 nan 0.000 0.447 139 A N -0.773 122.103 122.820 0.093 0.000 1.969 139 A HA -0.170 3.754 4.320 -0.659 0.000 0.218 139 A C 2.131 179.860 177.584 0.242 0.000 1.169 139 A CA 1.459 53.594 52.037 0.162 0.000 0.635 139 A CB -0.589 18.511 19.000 0.167 0.000 0.810 139 A HN 0.478 nan 8.150 nan 0.000 0.445 140 F N 1.276 121.226 119.950 0.000 0.000 2.102 140 F HA -0.060 4.081 4.527 -0.645 0.000 0.298 140 F C 2.510 178.273 175.800 -0.062 0.000 1.105 140 F CA 0.805 58.792 58.000 -0.022 0.000 1.239 140 F CB -1.016 37.932 39.000 -0.087 0.000 0.991 140 F HN 0.268 nan 8.300 nan 0.000 0.474 141 A N -0.611 122.100 122.820 -0.182 0.000 1.930 141 A HA -0.152 3.773 4.320 -0.659 0.000 0.217 141 A C 2.200 179.599 177.584 -0.309 0.000 1.175 141 A CA 2.169 53.760 52.037 -0.743 0.000 0.627 141 A CB -1.315 16.965 19.000 -1.200 0.000 0.815 141 A HN 0.422 nan 8.150 nan 0.000 0.443 142 T N -0.909 113.633 114.554 -0.021 0.000 2.777 142 T HA -0.091 3.864 4.350 -0.659 0.000 0.266 142 T C 1.604 176.320 174.700 0.027 0.000 1.040 142 T CA 1.376 63.494 62.100 0.031 0.000 1.141 142 T CB -0.387 68.570 68.868 0.148 0.000 0.868 142 T HN 0.430 nan 8.240 nan 0.000 0.444 143 F N 1.812 121.792 119.950 0.049 0.000 2.095 143 F HA -0.070 4.060 4.527 -0.663 0.000 0.298 143 F C 1.945 177.744 175.800 -0.001 0.000 1.104 143 F CA 1.217 59.268 58.000 0.086 0.000 1.232 143 F CB -0.458 38.643 39.000 0.167 0.000 0.987 143 F HN 0.052 nan 8.300 nan 0.000 0.475 144 L N -1.270 120.220 121.223 0.445 0.000 2.093 144 L HA -0.244 3.701 4.340 -0.659 0.000 0.208 144 L C 2.485 179.563 176.870 0.347 0.000 1.085 144 L CA 1.204 56.342 54.840 0.496 0.000 0.755 144 L CB -0.861 41.393 42.059 0.325 0.000 0.904 144 L HN 0.469 nan 8.230 nan 0.000 0.435 145 W N 1.017 122.285 121.300 -0.053 0.000 2.409 145 W HA -0.112 4.151 4.660 -0.662 0.000 0.299 145 W C 1.985 178.202 176.519 -0.504 0.000 1.203 145 W CA 1.316 58.582 57.345 -0.132 0.000 1.298 145 W CB -0.055 29.240 29.460 -0.274 0.000 1.127 145 W HN 0.164 nan 8.180 nan 0.000 0.528 146 G N 0.449 108.690 108.800 -0.932 0.000 2.402 146 G HA2 -0.203 3.362 3.960 -0.659 0.000 0.216 146 G HA3 -0.203 3.362 3.960 -0.659 0.000 0.216 146 G C 1.598 175.244 174.900 -2.091 0.000 1.162 146 G CA 1.334 45.223 45.100 -2.018 0.000 0.777 146 G HN 0.331 nan 8.290 nan 0.000 0.539 147 A N -0.423 121.603 122.820 -1.324 0.000 1.930 147 A HA 0.412 4.336 4.320 -0.659 0.000 0.215 147 A C 1.793 178.895 177.584 -0.803 0.000 1.176 147 A CA 0.975 52.489 52.037 -0.871 0.000 0.632 147 A CB -0.123 18.469 19.000 -0.679 0.000 0.819 147 A HN 0.319 nan 8.150 nan 0.000 0.445 148 F N -1.442 118.400 119.950 -0.180 0.000 2.831 148 F HA 0.316 4.451 4.527 -0.653 0.000 0.334 148 F C 1.644 177.402 175.800 -0.070 0.000 1.071 148 F CA -0.245 57.746 58.000 -0.015 0.000 1.172 148 F CB -0.004 39.114 39.000 0.196 0.000 1.054 148 F HN 0.242 nan 8.300 nan 0.000 0.572 149 G N 0.608 109.327 108.800 -0.135 0.000 2.494 149 G HA2 0.344 3.909 3.960 -0.659 0.000 0.270 149 G HA3 0.344 3.909 3.960 -0.659 0.000 0.270 149 G C -2.469 172.069 174.900 -0.604 0.000 1.423 149 G CA -1.191 43.565 45.100 -0.574 0.000 1.055 149 G HN -0.193 nan 8.290 nan 0.000 0.536 150 P HA 0.118 nan 4.420 nan 0.000 0.267 150 P C -0.080 176.980 177.300 -0.399 0.000 1.201 150 P CA -0.299 62.548 63.100 -0.421 0.000 0.775 150 P CB 0.597 32.079 31.700 -0.363 0.000 0.854 151 V N 2.313 122.095 119.914 -0.220 0.000 2.529 151 V HA 0.302 4.027 4.120 -0.659 0.000 0.292 151 V C 0.722 176.734 176.094 -0.137 0.000 1.028 151 V CA 0.407 62.609 62.300 -0.164 0.000 1.074 151 V CB -0.115 31.666 31.823 -0.070 0.000 0.958 151 V HN 0.633 nan 8.190 nan 0.000 0.481 152 A N 4.137 126.885 122.820 -0.120 0.000 2.340 152 A HA 0.583 4.508 4.320 -0.659 0.000 0.331 152 A C 0.937 178.538 177.584 0.029 0.000 1.140 152 A CA -0.585 51.420 52.037 -0.053 0.000 0.801 152 A CB 0.931 19.884 19.000 -0.078 0.000 1.234 152 A HN 0.803 nan 8.150 nan 0.000 0.469 153 E N 1.942 122.160 120.200 0.029 0.000 2.038 153 E HA -0.189 3.766 4.350 -0.659 0.000 0.195 153 E C 1.759 178.389 176.600 0.050 0.000 1.000 153 E CA 1.893 58.315 56.400 0.036 0.000 0.803 153 E CB -0.111 29.607 29.700 0.029 0.000 0.750 153 E HN 0.847 nan 8.360 nan 0.000 0.448 154 G N 0.031 108.870 108.800 0.064 0.000 2.920 154 G HA2 -0.133 3.432 3.960 -0.659 0.000 0.208 154 G HA3 -0.133 3.432 3.960 -0.659 0.000 0.208 154 G C 0.257 175.217 174.900 0.100 0.000 1.159 154 G CA -0.578 44.561 45.100 0.064 0.000 0.784 154 G HN 0.205 nan 8.290 nan 0.000 0.535 155 W N 2.576 123.812 121.300 -0.106 0.000 2.322 155 W HA 0.193 4.463 4.660 -0.651 0.000 0.328 155 W C -0.087 176.345 176.519 -0.145 0.000 1.395 155 W CA -0.053 57.198 57.345 -0.157 0.000 1.267 155 W CB 0.595 29.929 29.460 -0.210 0.000 1.259 155 W HN 0.287 nan 8.180 nan 0.000 0.560 156 E N 5.667 125.381 120.200 -0.809 0.000 3.666 156 E HA 0.420 4.375 4.350 -0.659 0.000 0.230 156 E C -0.261 175.578 176.600 -1.270 0.000 1.235 156 E CA -0.509 55.378 56.400 -0.855 0.000 1.096 156 E CB 0.330 29.791 29.700 -0.398 0.000 1.287 156 E HN 0.460 nan 8.360 nan 0.000 0.406 157 G N 1.711 109.168 108.800 -2.238 0.000 3.243 157 G HA2 0.619 4.184 3.960 -0.659 0.000 0.248 157 G HA3 0.619 4.184 3.960 -0.659 0.000 0.248 157 G C -2.802 171.597 174.900 -0.835 0.000 1.267 157 G CA -1.197 42.974 45.100 -1.548 0.000 0.906 157 G HN 0.160 nan 8.290 nan 0.000 0.592 158 P HA 0.397 nan 4.420 nan 0.000 0.276 158 P C -1.018 176.195 177.300 -0.145 0.000 1.252 158 P CA -0.400 62.389 63.100 -0.519 0.000 0.802 158 P CB 1.035 32.133 31.700 -1.005 0.000 1.035 159 R N 1.529 121.973 120.500 -0.094 0.000 2.547 159 R HA 0.265 4.210 4.340 -0.659 0.000 0.280 159 R C -2.088 174.185 176.300 -0.046 0.000 1.630 159 R CA -1.713 54.324 56.100 -0.104 0.000 1.470 159 R CB 0.475 30.779 30.300 0.008 0.000 1.178 159 R HN 0.318 nan 8.270 nan 0.000 0.591 160 P HA -0.036 nan 4.420 nan 0.000 0.220 160 P C 0.338 177.714 177.300 0.126 0.000 1.148 160 P CA 0.994 64.112 63.100 0.029 0.000 0.803 160 P CB 0.190 31.841 31.700 -0.080 0.000 0.782 161 F N -1.356 118.646 119.950 0.087 0.000 2.708 161 F HA 0.447 4.576 4.527 -0.665 0.000 0.300 161 F C 1.806 177.630 175.800 0.040 0.000 1.118 161 F CA -0.493 57.563 58.000 0.094 0.000 1.307 161 F CB -0.787 38.319 39.000 0.176 0.000 0.986 161 F HN -0.046 nan 8.300 nan 0.000 0.522 162 G N 1.040 109.940 108.800 0.167 0.000 2.622 162 G HA2 -0.383 3.182 3.960 -0.659 0.000 0.307 162 G HA3 -0.383 3.182 3.960 -0.659 0.000 0.307 162 G C 0.889 175.832 174.900 0.072 0.000 1.226 162 G CA 0.775 45.940 45.100 0.109 0.000 0.997 162 G HN 0.234 nan 8.290 nan 0.000 0.551 163 D N 0.648 121.087 120.400 0.065 0.000 2.355 163 D HA 0.239 4.484 4.640 -0.659 0.000 0.218 163 D C 1.533 177.856 176.300 0.039 0.000 1.004 163 D CA 0.487 54.507 54.000 0.034 0.000 0.880 163 D CB -0.063 40.754 40.800 0.028 0.000 0.911 163 D HN 0.400 nan 8.370 nan 0.000 0.528 164 V N 1.153 121.115 119.914 0.080 0.000 2.843 164 V HA -0.087 3.638 4.120 -0.659 0.000 0.305 164 V C 0.564 176.712 176.094 0.091 0.000 1.120 164 V CA 0.304 62.659 62.300 0.092 0.000 1.254 164 V CB 1.141 33.051 31.823 0.144 0.000 0.901 164 V HN -0.140 nan 8.190 nan 0.000 0.503 165 V N 5.929 125.883 119.914 0.067 0.000 2.349 165 V HA 0.311 4.035 4.120 -0.659 0.000 0.284 165 V C 0.032 176.184 176.094 0.097 0.000 1.014 165 V CA -0.584 61.757 62.300 0.068 0.000 0.826 165 V CB 1.645 33.503 31.823 0.058 0.000 1.009 165 V HN 0.809 nan 8.190 nan 0.000 0.431 166 V N 1.404 121.382 119.914 0.107 0.000 3.185 166 V HA 0.328 4.053 4.120 -0.659 0.000 0.305 166 V C 0.906 177.042 176.094 0.069 0.000 1.090 166 V CA 0.028 62.347 62.300 0.030 0.000 1.107 166 V CB 0.800 32.576 31.823 -0.078 0.000 1.061 166 V HN 0.766 nan 8.190 nan 0.000 0.480 167 D N 1.534 121.956 120.400 0.036 0.000 2.349 167 D HA 0.352 4.597 4.640 -0.659 0.000 0.224 167 D C 0.788 177.218 176.300 0.217 0.000 1.029 167 D CA 1.411 55.496 54.000 0.142 0.000 0.879 167 D CB 0.841 41.720 40.800 0.131 0.000 0.906 167 D HN 1.068 nan 8.370 nan 0.000 0.528 168 G N -0.039 108.721 108.800 -0.066 0.000 2.356 168 G HA2 0.219 3.784 3.960 -0.659 0.000 0.266 168 G HA3 0.219 3.784 3.960 -0.659 0.000 0.266 168 G C -1.813 172.694 174.900 -0.656 0.000 1.312 168 G CA -1.034 43.976 45.100 -0.151 0.000 0.922 168 G HN 0.050 nan 8.290 nan 0.000 0.480 169 F N 0.408 120.451 119.950 0.155 0.000 2.578 169 F HA 0.631 4.752 4.527 -0.676 0.000 0.311 169 F C -0.508 175.398 175.800 0.176 0.000 1.094 169 F CA -0.592 57.413 58.000 0.009 0.000 0.923 169 F CB 2.735 41.509 39.000 -0.377 0.000 1.230 169 F HN 0.575 nan 8.300 nan 0.000 0.450 170 D N 1.177 121.752 120.400 0.292 0.000 2.375 170 D HA 0.487 4.732 4.640 -0.659 0.000 0.247 170 D C -1.521 174.899 176.300 0.201 0.000 1.061 170 D CA -0.259 53.967 54.000 0.377 0.000 0.834 170 D CB 0.973 42.019 40.800 0.409 0.000 1.247 170 D HN 0.235 nan 8.370 nan 0.000 0.489 171 F N 2.588 122.700 119.950 0.270 0.000 2.293 171 F HA 0.229 4.341 4.527 -0.693 0.000 0.370 171 F C 0.298 176.156 175.800 0.095 0.000 1.090 171 F CA -0.800 57.297 58.000 0.160 0.000 1.133 171 F CB 1.143 40.214 39.000 0.118 0.000 1.360 171 F HN 0.289 nan 8.300 nan 0.000 0.489 172 D N 3.949 124.482 120.400 0.222 0.000 3.088 172 D HA 0.189 4.434 4.640 -0.659 0.000 0.310 172 D C -0.338 175.936 176.300 -0.043 0.000 1.351 172 D CA -0.179 53.894 54.000 0.121 0.000 0.921 172 D CB 0.019 40.961 40.800 0.236 0.000 1.045 172 D HN 0.072 nan 8.370 nan 0.000 0.504 173 I N 1.810 122.338 120.570 -0.070 0.000 2.379 173 I HA 0.131 3.906 4.170 -0.659 0.000 0.290 173 I C 1.080 177.084 176.117 -0.187 0.000 1.063 173 I CA 0.249 61.471 61.300 -0.129 0.000 1.351 173 I CB 0.705 38.461 38.000 -0.407 0.000 1.410 173 I HN 0.246 nan 8.210 nan 0.000 0.505 174 E N 5.027 125.078 120.200 -0.248 0.000 2.562 174 E HA 0.169 4.124 4.350 -0.659 0.000 0.214 174 E C -0.403 175.791 176.600 -0.677 0.000 0.979 174 E CA 0.030 56.149 56.400 -0.468 0.000 1.002 174 E CB 0.676 30.015 29.700 -0.601 0.000 1.048 174 E HN 0.571 nan 8.360 nan 0.000 0.488 175 H N -0.023 119.005 119.070 -0.070 0.000 3.046 175 H HA 0.237 4.399 4.556 -0.656 0.000 0.363 175 H C -0.118 175.226 175.328 0.027 0.000 1.203 175 H CA -0.720 55.302 56.048 -0.044 0.000 1.169 175 H CB 1.538 31.246 29.762 -0.090 0.000 1.851 175 H HN -0.062 nan 8.280 nan 0.000 0.546 176 N N 0.245 119.047 118.700 0.171 0.000 2.999 176 N HA -0.137 4.207 4.740 -0.659 0.000 0.242 176 N C 0.608 176.224 175.510 0.177 0.000 1.016 176 N CA 1.337 54.473 53.050 0.143 0.000 0.894 176 N CB -1.082 37.479 38.487 0.123 0.000 1.113 176 N HN 1.217 nan 8.380 nan 0.000 0.555 177 G N -1.370 107.536 108.800 0.178 0.000 2.655 177 G HA2 0.223 3.787 3.960 -0.659 0.000 0.680 177 G HA3 0.223 3.787 3.960 -0.659 0.000 0.680 177 G C 0.524 175.613 174.900 0.315 0.000 1.302 177 G CA 0.177 45.393 45.100 0.194 0.000 0.872 177 G HN 0.752 nan 8.290 nan 0.000 0.540 178 G N -1.057 107.927 108.800 0.306 0.000 3.159 178 G HA2 0.475 4.040 3.960 -0.659 0.000 0.232 178 G HA3 0.475 4.040 3.960 -0.659 0.000 0.232 178 G C 0.547 175.687 174.900 0.400 0.000 1.116 178 G CA 0.379 45.716 45.100 0.396 0.000 0.767 178 G HN 1.056 nan 8.290 nan 0.000 0.547 179 F N 1.840 121.879 119.950 0.148 0.000 2.623 179 F HA 0.341 4.475 4.527 -0.655 0.000 0.383 179 F C 1.509 177.164 175.800 -0.242 0.000 1.077 179 F CA 1.801 59.797 58.000 -0.007 0.000 1.268 179 F CB 0.776 39.769 39.000 -0.012 0.000 1.053 179 F HN 0.240 nan 8.300 nan 0.000 0.571 180 G N 4.047 112.294 108.800 -0.922 0.000 2.241 180 G HA2 -0.400 3.165 3.960 -0.659 0.000 0.244 180 G HA3 -0.400 3.165 3.960 -0.659 0.000 0.244 180 G C 0.749 175.332 174.900 -0.529 0.000 0.998 180 G CA 0.433 45.060 45.100 -0.789 0.000 0.621 180 G HN 0.699 nan 8.290 nan 0.000 0.519 181 Y N 0.843 121.088 120.300 -0.092 0.000 2.263 181 Y HA 0.327 4.481 4.550 -0.659 0.000 0.292 181 Y C 3.175 178.932 175.900 -0.239 0.000 1.130 181 Y CA 1.788 59.848 58.100 -0.067 0.000 1.179 181 Y CB -0.822 37.664 38.460 0.043 0.000 0.998 181 Y HN 0.417 nan 8.280 nan 0.000 0.532 182 A N -0.019 122.734 122.820 -0.112 0.000 1.892 182 A HA -0.238 3.687 4.320 -0.659 0.000 0.218 182 A C 2.308 179.733 177.584 -0.265 0.000 1.188 182 A CA 2.551 54.462 52.037 -0.210 0.000 0.631 182 A CB -1.358 17.547 19.000 -0.159 0.000 0.822 182 A HN 0.429 nan 8.150 nan 0.000 0.447 183 T N 0.276 114.670 114.554 -0.267 0.000 2.684 183 T HA -0.193 3.761 4.350 -0.659 0.000 0.267 183 T C 1.952 176.487 174.700 -0.274 0.000 1.036 183 T CA 1.868 63.807 62.100 -0.269 0.000 1.148 183 T CB -0.373 68.331 68.868 -0.274 0.000 0.863 183 T HN 0.473 nan 8.240 nan 0.000 0.436 184 M N 0.592 120.052 119.600 -0.234 0.000 2.080 184 M HA -0.115 3.970 4.480 -0.659 0.000 0.260 184 M C 2.497 178.650 176.300 -0.244 0.000 1.068 184 M CA 1.402 56.555 55.300 -0.244 0.000 1.109 184 M CB -0.859 31.735 32.600 -0.010 0.000 1.342 184 M HN 0.101 nan 8.290 nan 0.000 0.405 185 V N 1.067 120.839 119.914 -0.235 0.000 2.287 185 V HA -0.286 3.439 4.120 -0.659 0.000 0.248 185 V C 2.081 177.969 176.094 -0.343 0.000 1.053 185 V CA 1.888 64.007 62.300 -0.302 0.000 1.027 185 V CB -0.951 30.449 31.823 -0.705 0.000 0.646 185 V HN 0.485 nan 8.190 nan 0.000 0.447 186 N N -0.075 118.408 118.700 -0.362 0.000 2.188 186 N HA -0.120 4.224 4.740 -0.659 0.000 0.184 186 N C 1.918 177.188 175.510 -0.400 0.000 1.018 186 N CA 1.856 54.694 53.050 -0.353 0.000 0.858 186 N CB -0.503 37.803 38.487 -0.302 0.000 0.989 186 N HN 0.490 nan 8.380 nan 0.000 0.426 187 T N 1.233 115.530 114.554 -0.427 0.000 2.643 187 T HA -0.085 3.870 4.350 -0.659 0.000 0.264 187 T C 1.680 175.996 174.700 -0.639 0.000 1.045 187 T CA 0.937 62.711 62.100 -0.544 0.000 1.155 187 T CB -0.485 68.089 68.868 -0.490 0.000 0.863 187 T HN 0.064 nan 8.240 nan 0.000 0.420 188 F N 1.663 121.296 119.950 -0.527 0.000 2.115 188 F HA -0.126 4.018 4.527 -0.638 0.000 0.300 188 F C 2.612 177.672 175.800 -1.233 0.000 1.092 188 F CA 1.072 58.590 58.000 -0.803 0.000 1.245 188 F CB -0.505 38.054 39.000 -0.735 0.000 0.995 188 F HN 0.034 nan 8.300 nan 0.000 0.481 189 R N -0.278 119.760 120.500 -0.770 0.000 2.066 189 R HA -0.140 3.804 4.340 -0.659 0.000 0.232 189 R C 2.235 178.277 176.300 -0.430 0.000 1.131 189 R CA 1.114 56.816 56.100 -0.664 0.000 0.955 189 R CB -0.561 29.496 30.300 -0.406 0.000 0.851 189 R HN 0.311 nan 8.270 nan 0.000 0.432 190 Q N -0.153 119.379 119.800 -0.446 0.000 2.156 190 Q HA -0.229 3.716 4.340 -0.659 0.000 0.211 190 Q C 1.930 177.699 176.000 -0.384 0.000 0.995 190 Q CA 1.806 57.362 55.803 -0.411 0.000 0.877 190 Q CB -0.353 28.080 28.738 -0.508 0.000 0.920 190 Q HN 0.437 nan 8.270 nan 0.000 0.416 191 Y N -0.857 119.175 120.300 -0.446 0.000 2.220 191 Y HA -0.130 4.021 4.550 -0.665 0.000 0.291 191 Y C 2.140 177.851 175.900 -0.315 0.000 1.129 191 Y CA 0.398 58.183 58.100 -0.524 0.000 1.161 191 Y CB -0.598 37.094 38.460 -1.279 0.000 0.997 191 Y HN 0.041 nan 8.280 nan 0.000 0.522 192 F N 0.619 120.305 119.950 -0.440 0.000 2.154 192 F HA -0.251 3.851 4.527 -0.710 0.000 0.301 192 F C 1.984 177.800 175.800 0.027 0.000 1.087 192 F CA 1.037 58.918 58.000 -0.198 0.000 1.274 192 F CB -1.182 37.760 39.000 -0.096 0.000 1.009 192 F HN 0.162 nan 8.300 nan 0.000 0.485 193 N N 0.216 119.019 118.700 0.172 0.000 2.396 193 N HA -0.131 4.213 4.740 -0.659 0.000 0.180 193 N C 1.549 177.131 175.510 0.120 0.000 1.028 193 N CA 0.613 53.730 53.050 0.111 0.000 0.893 193 N CB -0.464 38.035 38.487 0.020 0.000 0.967 193 N HN 0.472 nan 8.380 nan 0.000 0.440 194 Q N -0.013 119.875 119.800 0.147 0.000 2.515 194 Q HA 0.081 4.026 4.340 -0.659 0.000 0.212 194 Q C -0.238 175.887 176.000 0.208 0.000 0.970 194 Q CA 0.397 56.300 55.803 0.167 0.000 0.941 194 Q CB 0.573 29.434 28.738 0.205 0.000 0.998 194 Q HN 0.027 nan 8.270 nan 0.000 0.518 195 V N 2.025 122.093 119.914 0.257 0.000 2.384 195 V HA 0.102 3.826 4.120 -0.659 0.000 0.257 195 V C -1.778 174.471 176.094 0.259 0.000 0.969 195 V CA -0.835 61.640 62.300 0.292 0.000 0.910 195 V CB 1.161 33.250 31.823 0.443 0.000 1.150 195 V HN 0.098 nan 8.190 nan 0.000 0.481 196 P HA -0.136 nan 4.420 nan 0.000 0.219 196 P C 1.289 178.633 177.300 0.072 0.000 1.150 196 P CA 1.081 64.246 63.100 0.107 0.000 0.814 196 P CB 0.444 32.189 31.700 0.075 0.000 0.787 197 E N 0.674 120.917 120.200 0.072 0.000 2.409 197 E HA -0.126 3.829 4.350 -0.659 0.000 0.198 197 E C 0.855 177.447 176.600 -0.012 0.000 1.024 197 E CA 0.504 56.923 56.400 0.031 0.000 0.861 197 E CB -0.096 29.626 29.700 0.036 0.000 0.788 197 E HN 0.249 nan 8.360 nan 0.000 0.521 198 R N 0.794 121.283 120.500 -0.018 0.000 2.621 198 R HA 0.290 4.235 4.340 -0.659 0.000 0.292 198 R C -1.187 174.906 176.300 -0.344 0.000 0.969 198 R CA -0.843 55.120 56.100 -0.228 0.000 0.887 198 R CB 1.470 31.551 30.300 -0.366 0.000 1.180 198 R HN -0.152 nan 8.270 nan 0.000 0.450 199 K N 3.855 123.996 120.400 -0.432 0.000 2.276 199 K HA 0.239 4.164 4.320 -0.659 0.000 0.285 199 K C -1.498 174.541 176.600 -0.934 0.000 1.062 199 K CA 0.115 56.096 56.287 -0.509 0.000 0.918 199 K CB 0.388 32.658 32.500 -0.383 0.000 1.055 199 K HN 0.267 nan 8.250 nan 0.000 0.477 200 F N 3.327 122.826 119.950 -0.752 0.000 2.509 200 F HA 0.487 4.606 4.527 -0.680 0.000 0.334 200 F C -0.473 174.769 175.800 -0.930 0.000 1.060 200 F CA -0.502 56.935 58.000 -0.939 0.000 0.997 200 F CB 1.089 39.119 39.000 -1.617 0.000 1.271 200 F HN 0.362 nan 8.300 nan 0.000 0.488 201 Y N 0.866 121.205 120.300 0.066 0.000 2.492 201 Y HA 0.668 4.748 4.550 -0.782 0.000 0.346 201 Y C -0.951 175.184 175.900 0.391 0.000 0.997 201 Y CA -0.986 57.243 58.100 0.216 0.000 1.025 201 Y CB 1.798 40.405 38.460 0.246 0.000 1.263 201 Y HN 0.241 nan 8.280 nan 0.000 0.454 202 L N 3.069 124.570 121.223 0.463 0.000 2.362 202 L HA 0.789 4.734 4.340 -0.659 0.000 0.275 202 L C -0.497 176.659 176.870 0.477 0.000 0.998 202 L CA -0.516 54.616 54.840 0.486 0.000 0.820 202 L CB 2.088 44.342 42.059 0.325 0.000 1.270 202 L HN 0.772 nan 8.230 nan 0.000 0.415 203 S N 1.748 117.769 115.700 0.535 0.000 2.627 203 S HA 0.974 5.049 4.470 -0.659 0.000 0.283 203 S C -0.944 173.610 174.600 -0.077 0.000 1.127 203 S CA -0.704 57.574 58.200 0.130 0.000 0.863 203 S CB 2.436 65.637 63.200 0.003 0.000 1.121 203 S HN 0.756 nan 8.310 nan 0.000 0.479 204 A N 0.049 122.474 122.820 -0.659 0.000 2.449 204 A HA 0.886 4.811 4.320 -0.659 0.000 0.302 204 A C -0.387 176.956 177.584 -0.401 0.000 1.048 204 A CA -0.530 51.145 52.037 -0.604 0.000 0.708 204 A CB 1.404 19.636 19.000 -1.280 0.000 1.274 204 A HN 1.881 nan 8.150 nan 0.000 0.410 205 A N 3.362 126.156 122.820 -0.044 0.000 3.150 205 A HA 0.672 4.597 4.320 -0.659 0.000 0.328 205 A C -2.538 174.977 177.584 -0.115 0.000 1.104 205 A CA -1.358 50.745 52.037 0.109 0.000 0.937 205 A CB -0.356 18.862 19.000 0.363 0.000 1.073 205 A HN 0.531 nan 8.150 nan 0.000 0.497 206 P HA 0.232 nan 4.420 nan 0.000 0.276 206 P C -0.303 176.805 177.300 -0.321 0.000 1.261 206 P CA -0.136 62.818 63.100 -0.244 0.000 0.800 206 P CB 0.811 32.389 31.700 -0.203 0.000 1.066 207 Q N -0.695 118.956 119.800 -0.248 0.000 2.237 207 Q HA 0.180 4.124 4.340 -0.659 0.000 0.219 207 Q C 1.601 177.494 176.000 -0.180 0.000 0.999 207 Q CA -0.628 55.003 55.803 -0.288 0.000 0.959 207 Q CB 0.495 29.085 28.738 -0.246 0.000 1.173 207 Q HN 0.575 nan 8.270 nan 0.000 0.527 208 c N -0.836 117.654 118.600 -0.184 0.000 2.667 208 c HA 0.043 4.218 4.570 -0.659 0.000 0.287 208 c C 1.406 175.591 174.090 0.158 0.000 1.256 208 c CA -0.266 56.072 56.329 0.016 0.000 1.738 208 c CB -0.844 41.694 42.510 0.045 0.000 2.113 208 c HN 0.768 nan 8.230 nan 0.000 0.470 209 I N 3.256 123.861 120.570 0.059 0.000 3.508 209 I HA -0.110 3.664 4.170 -0.659 0.000 0.330 209 I C -0.303 175.824 176.117 0.016 0.000 1.258 209 I CA 1.207 62.525 61.300 0.030 0.000 1.416 209 I CB -0.731 37.270 38.000 0.002 0.000 1.396 209 I HN 0.464 nan 8.210 nan 0.000 0.485 210 I N 7.539 128.075 120.570 -0.057 0.000 2.740 210 I HA 0.449 4.224 4.170 -0.659 0.000 0.303 210 I C -1.824 174.184 176.117 -0.183 0.000 1.044 210 I CA -2.194 58.995 61.300 -0.185 0.000 1.064 210 I CB 0.861 38.539 38.000 -0.536 0.000 1.249 210 I HN 0.343 nan 8.210 nan 0.000 0.433 211 P HA -0.029 nan 4.420 nan 0.000 0.267 211 P C -0.823 176.421 177.300 -0.095 0.000 1.195 211 P CA -0.150 62.836 63.100 -0.191 0.000 0.773 211 P CB 0.424 32.043 31.700 -0.136 0.000 0.837 212 D N 0.935 121.315 120.400 -0.033 0.000 2.316 212 D HA 0.184 4.429 4.640 -0.659 0.000 0.245 212 D C 1.039 177.351 176.300 0.021 0.000 1.171 212 D CA -0.206 53.819 54.000 0.041 0.000 0.856 212 D CB 1.364 42.254 40.800 0.150 0.000 1.090 212 D HN 0.367 nan 8.370 nan 0.000 0.476 213 A N 4.236 127.062 122.820 0.009 0.000 1.958 213 A HA -0.271 3.654 4.320 -0.659 0.000 0.221 213 A C 1.905 179.525 177.584 0.059 0.000 1.178 213 A CA 1.650 53.703 52.037 0.026 0.000 0.642 213 A CB -0.152 18.860 19.000 0.020 0.000 0.816 213 A HN 0.595 nan 8.150 nan 0.000 0.453 214 Q N -1.373 118.449 119.800 0.036 0.000 2.204 214 Q HA 0.307 4.252 4.340 -0.659 0.000 0.198 214 Q C 1.587 177.619 176.000 0.053 0.000 0.946 214 Q CA 1.023 56.853 55.803 0.045 0.000 0.859 214 Q CB 0.123 28.830 28.738 -0.053 0.000 0.946 214 Q HN 0.642 nan 8.270 nan 0.000 0.474 215 L N -1.275 119.972 121.223 0.040 0.000 3.039 215 L HA 0.242 4.187 4.340 -0.659 0.000 0.269 215 L C 1.533 178.470 176.870 0.112 0.000 1.169 215 L CA 0.020 54.890 54.840 0.049 0.000 0.986 215 L CB 0.473 42.508 42.059 -0.040 0.000 1.377 215 L HN 0.002 nan 8.230 nan 0.000 0.575 216 S N 0.473 116.236 115.700 0.106 0.000 2.370 216 S HA -0.238 3.837 4.470 -0.659 0.000 0.226 216 S C 1.453 176.130 174.600 0.130 0.000 1.033 216 S CA 2.126 60.385 58.200 0.099 0.000 1.011 216 S CB -0.094 63.104 63.200 -0.005 0.000 0.852 216 S HN 0.480 nan 8.310 nan 0.000 0.457 217 D N 1.091 121.558 120.400 0.111 0.000 2.084 217 D HA -0.024 4.221 4.640 -0.659 0.000 0.196 217 D C 2.065 178.445 176.300 0.133 0.000 0.985 217 D CA 1.217 55.286 54.000 0.115 0.000 0.826 217 D CB -0.310 40.538 40.800 0.081 0.000 0.978 217 D HN 0.298 nan 8.370 nan 0.000 0.456 218 A N 0.181 123.087 122.820 0.142 0.000 1.917 218 A HA -0.201 3.723 4.320 -0.659 0.000 0.219 218 A C 2.366 180.085 177.584 0.224 0.000 1.182 218 A CA 1.499 53.618 52.037 0.136 0.000 0.633 218 A CB -0.944 18.186 19.000 0.217 0.000 0.819 218 A HN 0.412 nan 8.150 nan 0.000 0.448 219 I N -2.537 118.231 120.570 0.331 0.000 2.252 219 I HA -0.193 3.582 4.170 -0.659 0.000 0.245 219 I C 2.307 178.542 176.117 0.196 0.000 1.102 219 I CA 1.302 62.809 61.300 0.346 0.000 1.385 219 I CB -0.285 37.885 38.000 0.283 0.000 1.064 219 I HN 0.375 nan 8.210 nan 0.000 0.414 220 F N 1.550 121.526 119.950 0.043 0.000 2.186 220 F HA -0.146 3.987 4.527 -0.657 0.000 0.299 220 F C 2.129 177.906 175.800 -0.039 0.000 1.090 220 F CA 1.563 59.559 58.000 -0.006 0.000 1.307 220 F CB -0.127 38.859 39.000 -0.024 0.000 1.019 220 F HN 0.094 nan 8.300 nan 0.000 0.489 221 N N -0.483 118.220 118.700 0.006 0.000 2.205 221 N HA 0.272 4.617 4.740 -0.659 0.000 0.201 221 N C -0.290 175.111 175.510 -0.182 0.000 1.128 221 N CA 0.583 53.579 53.050 -0.090 0.000 0.867 221 N CB 0.754 39.231 38.487 -0.017 0.000 0.996 221 N HN 0.132 nan 8.380 nan 0.000 0.503 222 A N 0.107 122.788 122.820 -0.231 0.000 2.498 222 A HA 0.777 4.702 4.320 -0.659 0.000 0.298 222 A C -1.020 176.323 177.584 -0.402 0.000 1.075 222 A CA -0.667 51.153 52.037 -0.362 0.000 0.714 222 A CB 1.376 20.073 19.000 -0.506 0.000 1.299 222 A HN 0.053 nan 8.150 nan 0.000 0.407 223 A N 1.181 123.766 122.820 -0.391 0.000 2.343 223 A HA 0.622 4.547 4.320 -0.659 0.000 0.305 223 A C -0.767 176.580 177.584 -0.396 0.000 1.308 223 A CA -0.099 51.758 52.037 -0.301 0.000 0.949 223 A CB -0.774 18.101 19.000 -0.208 0.000 1.148 223 A HN 0.563 nan 8.150 nan 0.000 0.545 224 F N 1.045 120.910 119.950 -0.142 0.000 2.375 224 F HA 0.226 4.283 4.527 -0.784 0.000 0.333 224 F C 1.347 177.029 175.800 -0.195 0.000 1.104 224 F CA -0.313 57.598 58.000 -0.148 0.000 1.149 224 F CB 1.101 40.004 39.000 -0.162 0.000 1.190 224 F HN 0.692 nan 8.300 nan 0.000 0.533 225 D N 1.197 121.536 120.400 -0.101 0.000 2.162 225 D HA -0.048 4.197 4.640 -0.659 0.000 0.203 225 D C -0.285 175.648 176.300 -0.612 0.000 0.967 225 D CA 1.580 55.296 54.000 -0.472 0.000 0.840 225 D CB 0.201 40.531 40.800 -0.783 0.000 0.972 225 D HN 0.121 nan 8.370 nan 0.000 0.482 226 F N 0.042 119.927 119.950 -0.108 0.000 2.578 226 F HA 0.498 5.108 4.527 0.138 0.000 0.311 226 F C -0.213 175.129 175.800 -0.763 0.000 1.094 226 F CA -0.952 56.777 58.000 -0.451 0.000 0.923 226 F CB 1.838 40.279 39.000 -0.931 0.000 1.230 226 F HN -0.323 nan 8.300 nan 0.000 0.450 227 I N 2.061 122.334 120.570 -0.496 0.000 2.500 227 I HA 0.285 4.059 4.170 -0.659 0.000 0.286 227 I C -1.797 174.056 176.117 -0.440 0.000 1.063 227 I CA -0.654 60.261 61.300 -0.642 0.000 1.062 227 I CB 1.553 39.307 38.000 -0.409 0.000 1.223 227 I HN 0.587 nan 8.210 nan 0.000 0.435 228 W N 7.082 128.321 121.300 -0.101 0.000 2.294 228 W HA 0.681 5.050 4.660 -0.485 0.000 0.314 228 W C -0.640 175.760 176.519 -0.198 0.000 1.044 228 W CA -0.910 56.406 57.345 -0.049 0.000 1.284 228 W CB -0.014 29.448 29.460 0.003 0.000 1.231 228 W HN 0.169 nan 8.180 nan 0.000 0.419 229 I N 3.692 124.174 120.570 -0.146 0.000 2.471 229 I HA 0.015 3.789 4.170 -0.659 0.000 0.286 229 I C 0.693 176.563 176.117 -0.411 0.000 1.079 229 I CA -0.331 60.635 61.300 -0.557 0.000 1.398 229 I CB 0.648 38.002 38.000 -1.075 0.000 1.403 229 I HN 0.395 nan 8.210 nan 0.000 0.530 230 Q N 5.774 125.281 119.800 -0.488 0.000 2.307 230 Q HA 0.082 4.026 4.340 -0.659 0.000 0.261 230 Q C -0.872 174.693 176.000 -0.725 0.000 1.051 230 Q CA 0.048 55.466 55.803 -0.642 0.000 0.911 230 Q CB 0.498 28.715 28.738 -0.867 0.000 1.227 230 Q HN 0.522 nan 8.270 nan 0.000 0.418 231 Y N 2.873 123.034 120.300 -0.232 0.000 2.801 231 Y HA 0.119 4.273 4.550 -0.659 0.000 0.340 231 Y C -0.870 175.087 175.900 0.096 0.000 1.088 231 Y CA -0.509 57.611 58.100 0.034 0.000 1.444 231 Y CB -0.128 38.524 38.460 0.320 0.000 1.251 231 Y HN 0.452 nan 8.280 nan 0.000 0.522 232 Y N -4.131 116.184 120.300 0.025 0.000 2.588 232 Y HA 0.498 4.651 4.550 -0.662 0.000 0.343 232 Y C 0.488 176.028 175.900 -0.600 0.000 1.065 232 Y CA -2.291 55.660 58.100 -0.248 0.000 1.038 232 Y CB 0.717 39.152 38.460 -0.040 0.000 1.297 232 Y HN -0.071 nan 8.280 nan 0.000 0.467 233 N N -1.665 116.307 118.700 -1.213 0.000 2.967 233 N HA -0.163 4.182 4.740 -0.659 0.000 0.218 233 N C -0.729 174.466 175.510 -0.525 0.000 0.870 233 N CA 1.563 54.133 53.050 -0.800 0.000 1.030 233 N CB -1.276 37.047 38.487 -0.273 0.000 1.027 233 N HN 0.799 nan 8.380 nan 0.000 0.603 234 T N -0.065 114.215 114.554 -0.456 0.000 2.815 234 T HA 0.664 4.619 4.350 -0.659 0.000 0.289 234 T C 1.217 176.009 174.700 0.152 0.000 1.000 234 T CA 0.112 62.159 62.100 -0.089 0.000 0.958 234 T CB 1.828 70.650 68.868 -0.076 0.000 0.944 234 T HN 0.269 nan 8.240 nan 0.000 0.442 235 A N 2.986 125.975 122.820 0.281 0.000 1.969 235 A HA 0.145 4.070 4.320 -0.659 0.000 0.218 235 A C 2.433 180.173 177.584 0.261 0.000 1.169 235 A CA 1.595 53.849 52.037 0.362 0.000 0.635 235 A CB -0.710 18.445 19.000 0.257 0.000 0.810 235 A HN 0.887 nan 8.150 nan 0.000 0.445 236 A N -0.914 122.019 122.820 0.188 0.000 2.019 236 A HA -0.091 3.833 4.320 -0.659 0.000 0.219 236 A C 1.652 179.357 177.584 0.201 0.000 1.164 236 A CA 1.642 53.776 52.037 0.162 0.000 0.644 236 A CB -0.976 18.091 19.000 0.112 0.000 0.805 236 A HN 1.274 nan 8.150 nan 0.000 0.449 237 c N -1.579 117.175 118.600 0.256 0.000 3.395 237 c HA 0.532 4.707 4.570 -0.659 0.000 0.264 237 c C 0.785 175.197 174.090 0.536 0.000 2.141 237 c CA -0.613 55.921 56.329 0.341 0.000 1.689 237 c CB -1.700 40.984 42.510 0.289 0.000 3.416 237 c HN 0.514 nan 8.230 nan 0.000 0.432 238 S N 1.136 117.140 115.700 0.507 0.000 2.600 238 S HA 0.592 4.666 4.470 -0.659 0.000 0.265 238 S C 1.369 176.326 174.600 0.595 0.000 1.325 238 S CA 0.432 58.983 58.200 0.585 0.000 1.002 238 S CB 1.093 64.664 63.200 0.619 0.000 0.921 238 S HN 1.120 nan 8.310 nan 0.000 0.554 239 A N 1.286 124.390 122.820 0.474 0.000 1.933 239 A HA -0.072 3.853 4.320 -0.659 0.000 0.218 239 A C 2.108 179.723 177.584 0.053 0.000 1.175 239 A CA 1.884 53.928 52.037 0.013 0.000 0.628 239 A CB -0.985 18.032 19.000 0.029 0.000 0.814 239 A HN 0.896 nan 8.150 nan 0.000 0.444 240 K N 0.875 121.396 120.400 0.202 0.000 2.147 240 K HA -0.127 3.797 4.320 -0.659 0.000 0.205 240 K C 2.087 178.772 176.600 0.141 0.000 1.049 240 K CA 1.692 58.067 56.287 0.147 0.000 0.936 240 K CB -0.366 32.209 32.500 0.127 0.000 0.722 240 K HN 0.560 nan 8.250 nan 0.000 0.446 241 S N -0.584 115.241 115.700 0.209 0.000 2.500 241 S HA -0.144 3.931 4.470 -0.659 0.000 0.239 241 S C 1.786 176.499 174.600 0.188 0.000 0.989 241 S CA 0.607 58.927 58.200 0.199 0.000 0.951 241 S CB -0.627 62.731 63.200 0.263 0.000 0.759 241 S HN 0.402 nan 8.310 nan 0.000 0.523 242 F N 1.667 121.615 119.950 -0.003 0.000 2.259 242 F HA 0.185 4.319 4.527 -0.654 0.000 0.298 242 F C 1.732 177.506 175.800 -0.042 0.000 1.088 242 F CA 0.758 58.711 58.000 -0.078 0.000 1.358 242 F CB -0.046 38.700 39.000 -0.423 0.000 1.040 242 F HN 0.165 nan 8.300 nan 0.000 0.505 243 I N -0.543 120.007 120.570 -0.033 0.000 2.429 243 I HA -0.061 3.714 4.170 -0.659 0.000 0.247 243 I C 0.316 176.371 176.117 -0.104 0.000 1.099 243 I CA 0.958 62.203 61.300 -0.092 0.000 1.422 243 I CB -1.032 36.982 38.000 0.022 0.000 1.112 243 I HN -0.028 nan 8.210 nan 0.000 0.430 244 D N 1.628 122.007 120.400 -0.035 0.000 2.454 244 D HA 0.106 4.351 4.640 -0.659 0.000 0.225 244 D C 0.928 177.227 176.300 -0.001 0.000 1.081 244 D CA 0.007 53.993 54.000 -0.024 0.000 0.864 244 D CB 1.152 41.951 40.800 -0.002 0.000 1.040 244 D HN 0.163 nan 8.370 nan 0.000 0.517 245 T N -0.475 114.065 114.554 -0.023 0.000 3.308 245 T HA -0.072 3.883 4.350 -0.659 0.000 0.255 245 T C 1.373 176.095 174.700 0.037 0.000 1.162 245 T CA 0.484 62.592 62.100 0.013 0.000 1.031 245 T CB -0.157 68.705 68.868 -0.010 0.000 0.973 245 T HN 0.204 nan 8.240 nan 0.000 0.544 246 S N 0.020 115.738 115.700 0.030 0.000 2.524 246 S HA 0.292 4.367 4.470 -0.659 0.000 0.215 246 S C 1.654 176.283 174.600 0.049 0.000 0.986 246 S CA -0.494 57.728 58.200 0.035 0.000 0.911 246 S CB -0.477 62.736 63.200 0.021 0.000 0.805 246 S HN 0.499 nan 8.310 nan 0.000 0.501 247 L N 1.071 122.330 121.223 0.060 0.000 2.313 247 L HA 0.382 4.327 4.340 -0.659 0.000 0.214 247 L C 1.451 178.389 176.870 0.112 0.000 1.119 247 L CA 0.661 55.546 54.840 0.075 0.000 0.809 247 L CB -0.456 41.646 42.059 0.071 0.000 0.933 247 L HN 0.650 nan 8.230 nan 0.000 0.449 248 G N -1.311 107.565 108.800 0.127 0.000 2.327 248 G HA2 0.167 3.731 3.960 -0.659 0.000 0.291 248 G HA3 0.167 3.731 3.960 -0.659 0.000 0.291 248 G C -1.289 173.717 174.900 0.177 0.000 1.290 248 G CA -0.659 44.535 45.100 0.156 0.000 0.857 248 G HN -0.255 nan 8.290 nan 0.000 0.520 249 T N 0.930 115.606 114.554 0.204 0.000 2.864 249 T HA 0.482 4.437 4.350 -0.659 0.000 0.299 249 T C -0.918 173.967 174.700 0.308 0.000 1.011 249 T CA -0.202 62.035 62.100 0.228 0.000 0.975 249 T CB 1.105 70.073 68.868 0.166 0.000 0.962 249 T HN 0.645 nan 8.240 nan 0.000 0.448 250 F N 4.990 125.074 119.950 0.223 0.000 2.504 250 F HA 0.301 4.431 4.527 -0.661 0.000 0.369 250 F C 0.908 176.856 175.800 0.246 0.000 1.082 250 F CA -0.937 57.194 58.000 0.219 0.000 1.216 250 F CB 0.616 39.748 39.000 0.221 0.000 1.108 250 F HN 0.556 nan 8.300 nan 0.000 0.554 251 N N 5.627 124.171 118.700 -0.259 0.000 2.401 251 N HA -0.033 4.311 4.740 -0.659 0.000 0.264 251 N C 0.629 176.144 175.510 0.007 0.000 1.238 251 N CA -0.308 52.736 53.050 -0.009 0.000 0.889 251 N CB -1.029 37.530 38.487 0.119 0.000 1.196 251 N HN 0.583 nan 8.380 nan 0.000 0.511 252 F N 1.442 121.080 119.950 -0.520 0.000 2.234 252 F HA -0.035 4.094 4.527 -0.663 0.000 0.299 252 F C 1.391 177.196 175.800 0.008 0.000 1.087 252 F CA 1.251 59.066 58.000 -0.309 0.000 1.340 252 F CB 0.175 38.700 39.000 -0.792 0.000 1.031 252 F HN -0.012 nan 8.300 nan 0.000 0.500 253 D N 0.682 121.281 120.400 0.332 0.000 2.116 253 D HA -0.252 3.992 4.640 -0.659 0.000 0.193 253 D C 2.366 178.726 176.300 0.101 0.000 0.998 253 D CA 1.649 55.842 54.000 0.322 0.000 0.836 253 D CB -0.586 40.469 40.800 0.424 0.000 0.951 253 D HN 0.424 nan 8.370 nan 0.000 0.449 254 A N 0.329 123.180 122.820 0.053 0.000 1.898 254 A HA -0.149 3.775 4.320 -0.659 0.000 0.216 254 A C 2.149 179.649 177.584 -0.141 0.000 1.181 254 A CA 1.022 53.023 52.037 -0.060 0.000 0.620 254 A CB -1.182 17.745 19.000 -0.121 0.000 0.819 254 A HN 0.279 nan 8.150 nan 0.000 0.442 255 W N -0.209 120.963 121.300 -0.213 0.000 2.363 255 W HA -0.143 4.127 4.660 -0.650 0.000 0.296 255 W C 2.283 178.597 176.519 -0.342 0.000 1.212 255 W CA 1.449 58.619 57.345 -0.292 0.000 1.260 255 W CB -0.296 28.922 29.460 -0.403 0.000 1.131 255 W HN 0.140 nan 8.180 nan 0.000 0.530 256 V N -0.048 119.725 119.914 -0.234 0.000 2.343 256 V HA -0.336 3.389 4.120 -0.659 0.000 0.247 256 V C 2.074 178.106 176.094 -0.103 0.000 1.051 256 V CA 2.386 64.513 62.300 -0.288 0.000 1.036 256 V CB -1.358 30.091 31.823 -0.624 0.000 0.654 256 V HN 0.192 nan 8.190 nan 0.000 0.451 257 T N 0.077 114.596 114.554 -0.058 0.000 2.708 257 T HA -0.166 3.789 4.350 -0.659 0.000 0.266 257 T C 1.953 176.650 174.700 -0.005 0.000 1.037 257 T CA 1.681 63.775 62.100 -0.009 0.000 1.146 257 T CB -0.307 68.558 68.868 -0.006 0.000 0.865 257 T HN 0.308 nan 8.240 nan 0.000 0.435 258 V N 1.389 121.277 119.914 -0.044 0.000 2.287 258 V HA -0.145 3.580 4.120 -0.659 0.000 0.248 258 V C 2.452 178.601 176.094 0.091 0.000 1.053 258 V CA 1.434 63.729 62.300 -0.008 0.000 1.027 258 V CB -0.796 30.935 31.823 -0.152 0.000 0.646 258 V HN 0.291 nan 8.190 nan 0.000 0.447 259 L N 0.364 121.629 121.223 0.070 0.000 2.042 259 L HA -0.221 3.723 4.340 -0.659 0.000 0.210 259 L C 2.518 179.403 176.870 0.024 0.000 1.076 259 L CA 2.377 57.255 54.840 0.064 0.000 0.749 259 L CB -0.522 41.556 42.059 0.032 0.000 0.893 259 L HN 0.389 nan 8.230 nan 0.000 0.432 260 K N -0.692 119.721 120.400 0.022 0.000 2.439 260 K HA -0.027 3.898 4.320 -0.659 0.000 0.197 260 K C 1.403 178.009 176.600 0.011 0.000 1.041 260 K CA 1.102 57.399 56.287 0.016 0.000 0.970 260 K CB 0.011 32.530 32.500 0.031 0.000 0.773 260 K HN 0.308 nan 8.250 nan 0.000 0.479 261 A N 0.635 123.481 122.820 0.042 0.000 2.348 261 A HA 0.159 4.083 4.320 -0.659 0.000 0.224 261 A C 0.558 178.032 177.584 -0.183 0.000 1.227 261 A CA -0.025 52.039 52.037 0.045 0.000 0.885 261 A CB 0.013 19.140 19.000 0.211 0.000 0.933 261 A HN 0.401 nan 8.150 nan 0.000 0.506 262 S N -1.299 114.257 115.700 -0.240 0.000 2.693 262 S HA 0.605 4.680 4.470 -0.659 0.000 0.276 262 S C 1.176 175.505 174.600 -0.451 0.000 1.192 262 S CA 0.013 57.849 58.200 -0.607 0.000 0.994 262 S CB 1.455 64.552 63.200 -0.171 0.000 1.012 262 S HN 0.826 nan 8.310 nan 0.000 0.550 263 A N 0.895 123.426 122.820 -0.482 0.000 2.178 263 A HA 0.084 4.009 4.320 -0.659 0.000 0.218 263 A C 1.782 179.255 177.584 -0.186 0.000 1.157 263 A CA 1.147 53.010 52.037 -0.290 0.000 0.689 263 A CB -1.003 17.829 19.000 -0.279 0.000 0.787 263 A HN 0.748 nan 8.150 nan 0.000 0.465 264 S N -0.220 115.402 115.700 -0.131 0.000 2.679 264 S HA 0.050 4.124 4.470 -0.659 0.000 0.233 264 S C 1.503 176.085 174.600 -0.031 0.000 0.951 264 S CA 0.393 58.570 58.200 -0.039 0.000 0.973 264 S CB -0.119 63.131 63.200 0.084 0.000 0.778 264 S HN 0.834 nan 8.310 nan 0.000 0.477 265 K N 0.966 121.328 120.400 -0.064 0.000 2.211 265 K HA -0.091 3.834 4.320 -0.659 0.000 0.204 265 K C 0.209 176.801 176.600 -0.014 0.000 1.047 265 K CA 1.465 57.730 56.287 -0.036 0.000 0.935 265 K CB -0.146 32.323 32.500 -0.050 0.000 0.728 265 K HN 0.068 nan 8.250 nan 0.000 0.452 266 D N 1.174 121.560 120.400 -0.023 0.000 2.319 266 D HA 0.148 4.393 4.640 -0.659 0.000 0.230 266 D C 0.025 176.327 176.300 0.003 0.000 1.094 266 D CA 0.199 54.195 54.000 -0.006 0.000 0.856 266 D CB 0.369 41.158 40.800 -0.018 0.000 0.915 266 D HN 0.410 nan 8.370 nan 0.000 0.517 267 A N 0.792 123.616 122.820 0.006 0.000 2.351 267 A HA 0.281 4.206 4.320 -0.659 0.000 0.257 267 A C 0.634 178.258 177.584 0.066 0.000 1.087 267 A CA -0.278 51.767 52.037 0.014 0.000 0.798 267 A CB 0.839 19.848 19.000 0.016 0.000 1.033 267 A HN -0.201 nan 8.150 nan 0.000 0.488 268 K N 0.562 121.050 120.400 0.147 0.000 2.143 268 K HA 0.466 4.391 4.320 -0.659 0.000 0.272 268 K C -1.240 175.496 176.600 0.227 0.000 1.001 268 K CA -0.480 55.931 56.287 0.206 0.000 0.915 268 K CB 1.502 34.215 32.500 0.354 0.000 1.047 268 K HN 0.483 nan 8.250 nan 0.000 0.458 269 L N 3.713 125.002 121.223 0.110 0.000 2.333 269 L HA 0.386 4.331 4.340 -0.659 0.000 0.280 269 L C -1.471 175.463 176.870 0.106 0.000 1.004 269 L CA -0.499 54.407 54.840 0.110 0.000 0.820 269 L CB 0.659 42.693 42.059 -0.040 0.000 1.247 269 L HN 0.403 nan 8.230 nan 0.000 0.416 270 Y N 3.150 123.483 120.300 0.055 0.000 2.509 270 Y HA 0.592 4.752 4.550 -0.650 0.000 0.341 270 Y C -0.167 175.890 175.900 0.261 0.000 1.038 270 Y CA -0.911 57.225 58.100 0.059 0.000 1.089 270 Y CB 2.052 40.684 38.460 0.285 0.000 1.241 270 Y HN 0.216 nan 8.280 nan 0.000 0.468 271 V N 2.450 122.614 119.914 0.417 0.000 2.348 271 V HA 0.446 4.171 4.120 -0.659 0.000 0.270 271 V C 0.414 176.804 176.094 0.494 0.000 1.037 271 V CA -0.765 61.862 62.300 0.544 0.000 0.872 271 V CB 0.711 32.792 31.823 0.430 0.000 1.002 271 V HN 0.917 nan 8.190 nan 0.000 0.464 272 G N 6.003 115.102 108.800 0.499 0.000 2.355 272 G HA2 0.592 4.157 3.960 -0.659 0.000 0.276 272 G HA3 0.592 4.157 3.960 -0.659 0.000 0.276 272 G C -0.759 174.523 174.900 0.637 0.000 1.198 272 G CA -0.253 45.136 45.100 0.483 0.000 0.876 272 G HN 0.578 nan 8.290 nan 0.000 0.478 273 L N 3.471 125.013 121.223 0.532 0.000 2.354 273 L HA 0.473 4.418 4.340 -0.659 0.000 0.264 273 L C -2.289 174.647 176.870 0.111 0.000 1.008 273 L CA -2.466 52.623 54.840 0.416 0.000 0.819 273 L CB 3.192 45.451 42.059 0.334 0.000 1.339 273 L HN 0.310 nan 8.230 nan 0.000 0.420 274 P HA 0.133 nan 4.420 nan 0.000 0.280 274 P C -0.268 177.020 177.300 -0.020 0.000 1.244 274 P CA -0.336 62.681 63.100 -0.138 0.000 0.784 274 P CB 1.198 32.862 31.700 -0.061 0.000 0.913 275 A N 1.979 124.737 122.820 -0.104 0.000 2.251 275 A HA 0.320 4.245 4.320 -0.659 0.000 0.209 275 A C 0.712 178.006 177.584 -0.482 0.000 1.187 275 A CA 0.805 52.689 52.037 -0.255 0.000 0.823 275 A CB -0.596 18.389 19.000 -0.026 0.000 0.846 275 A HN 0.668 nan 8.150 nan 0.000 0.486 276 S N -2.380 113.125 115.700 -0.325 0.000 2.655 276 S HA 0.373 4.448 4.470 -0.659 0.000 0.266 276 S C 0.344 174.556 174.600 -0.647 0.000 1.149 276 S CA 0.221 58.041 58.200 -0.633 0.000 0.818 276 S CB 0.595 63.552 63.200 -0.404 0.000 1.130 276 S HN -0.011 nan 8.310 nan 0.000 0.476 277 E N 1.085 120.770 120.200 -0.858 0.000 2.085 277 E HA -0.085 3.870 4.350 -0.659 0.000 0.194 277 E C 1.670 178.172 176.600 -0.163 0.000 0.994 277 E CA 2.639 58.761 56.400 -0.464 0.000 0.801 277 E CB -0.480 29.003 29.700 -0.362 0.000 0.743 277 E HN 0.822 nan 8.360 nan 0.000 0.453 278 T N -3.092 111.370 114.554 -0.154 0.000 3.105 278 T HA 0.447 4.402 4.350 -0.659 0.000 0.253 278 T C 1.557 176.249 174.700 -0.013 0.000 1.047 278 T CA 0.285 62.352 62.100 -0.056 0.000 0.944 278 T CB 0.418 69.252 68.868 -0.056 0.000 1.016 278 T HN 0.162 nan 8.240 nan 0.000 0.544 279 A N 0.992 123.794 122.820 -0.030 0.000 2.067 279 A HA 0.665 4.590 4.320 -0.659 0.000 0.219 279 A C 1.376 179.062 177.584 0.170 0.000 1.158 279 A CA 0.748 52.808 52.037 0.037 0.000 0.661 279 A CB -0.469 18.501 19.000 -0.050 0.000 0.801 279 A HN 0.916 nan 8.150 nan 0.000 0.452 280 A N -1.232 121.653 122.820 0.108 0.000 2.552 280 A HA 0.585 4.510 4.320 -0.659 0.000 0.288 280 A C -0.881 176.812 177.584 0.181 0.000 1.193 280 A CA -0.866 51.251 52.037 0.134 0.000 0.713 280 A CB 0.297 19.360 19.000 0.105 0.000 1.305 280 A HN 0.133 nan 8.150 nan 0.000 0.424 281 N N 1.265 120.107 118.700 0.237 0.000 2.374 281 N HA 0.237 4.582 4.740 -0.659 0.000 0.241 281 N C 0.206 175.903 175.510 0.311 0.000 1.262 281 N CA 0.343 53.557 53.050 0.273 0.000 0.880 281 N CB 0.149 38.829 38.487 0.322 0.000 1.105 281 N HN 0.792 nan 8.380 nan 0.000 0.438 282 Q N -0.071 119.825 119.800 0.161 0.000 2.310 282 Q HA 0.218 4.162 4.340 -0.659 0.000 0.315 282 Q C 0.891 176.872 176.000 -0.032 0.000 1.081 282 Q CA 0.872 56.718 55.803 0.071 0.000 0.981 282 Q CB -0.027 28.729 28.738 0.031 0.000 1.184 282 Q HN 0.809 nan 8.270 nan 0.000 0.389 283 G N 1.715 110.490 108.800 -0.042 0.000 2.176 283 G HA2 -0.303 3.262 3.960 -0.659 0.000 0.253 283 G HA3 -0.303 3.262 3.960 -0.659 0.000 0.253 283 G C 0.123 174.892 174.900 -0.218 0.000 0.979 283 G CA 0.354 45.353 45.100 -0.168 0.000 0.641 283 G HN 0.666 nan 8.290 nan 0.000 0.530 284 Y N -1.203 119.200 120.300 0.171 0.000 2.535 284 Y HA 0.369 4.525 4.550 -0.656 0.000 0.266 284 Y C 1.375 177.400 175.900 0.208 0.000 1.088 284 Y CA -0.438 57.784 58.100 0.204 0.000 1.285 284 Y CB -0.004 38.609 38.460 0.256 0.000 1.166 284 Y HN 0.342 nan 8.280 nan 0.000 0.525 285 Y N 1.911 122.315 120.300 0.174 0.000 2.721 285 Y HA 0.276 4.430 4.550 -0.660 0.000 0.329 285 Y C -0.842 175.116 175.900 0.097 0.000 1.211 285 Y CA -0.722 57.427 58.100 0.081 0.000 1.512 285 Y CB 0.098 38.555 38.460 -0.006 0.000 1.249 285 Y HN -0.093 nan 8.280 nan 0.000 0.549 286 L N 6.067 126.990 121.223 -0.500 0.000 2.317 286 L HA 0.369 4.313 4.340 -0.659 0.000 0.281 286 L C 0.398 176.875 176.870 -0.655 0.000 1.024 286 L CA -0.565 54.037 54.840 -0.396 0.000 0.810 286 L CB 1.734 43.721 42.059 -0.120 0.000 1.240 286 L HN 0.811 nan 8.230 nan 0.000 0.427 287 T N -0.121 114.238 114.554 -0.326 0.000 2.856 287 T HA 0.187 4.142 4.350 -0.659 0.000 0.306 287 T C -1.861 172.807 174.700 -0.053 0.000 1.062 287 T CA -1.219 60.806 62.100 -0.126 0.000 1.083 287 T CB 0.554 69.426 68.868 0.006 0.000 0.984 287 T HN 0.444 nan 8.240 nan 0.000 0.542 288 P HA -0.107 nan 4.420 nan 0.000 0.218 288 P C 1.047 178.322 177.300 -0.042 0.000 1.146 288 P CA 1.219 64.276 63.100 -0.072 0.000 0.813 288 P CB -0.006 31.629 31.700 -0.109 0.000 0.778 289 D N -0.528 119.858 120.400 -0.023 0.000 2.117 289 D HA -0.155 4.090 4.640 -0.659 0.000 0.198 289 D C 1.801 178.100 176.300 -0.001 0.000 0.982 289 D CA 1.164 55.158 54.000 -0.010 0.000 0.828 289 D CB -0.255 40.543 40.800 -0.002 0.000 0.967 289 D HN 0.161 nan 8.370 nan 0.000 0.464 290 E N -0.388 119.810 120.200 -0.003 0.000 2.051 290 E HA -0.137 3.818 4.350 -0.659 0.000 0.192 290 E C 2.351 178.954 176.600 0.004 0.000 0.991 290 E CA 1.026 57.437 56.400 0.019 0.000 0.799 290 E CB 0.031 29.735 29.700 0.006 0.000 0.748 290 E HN 0.147 nan 8.360 nan 0.000 0.449 291 V N 1.806 121.703 119.914 -0.028 0.000 2.282 291 V HA -0.276 3.449 4.120 -0.659 0.000 0.249 291 V C 2.431 178.495 176.094 -0.049 0.000 1.057 291 V CA 1.863 64.138 62.300 -0.041 0.000 1.032 291 V CB -0.517 31.288 31.823 -0.029 0.000 0.645 291 V HN 0.278 nan 8.190 nan 0.000 0.447 292 E N 0.795 120.976 120.200 -0.032 0.000 2.097 292 E HA -0.237 3.718 4.350 -0.659 0.000 0.196 292 E C 2.499 179.078 176.600 -0.035 0.000 1.000 292 E CA 1.983 58.365 56.400 -0.030 0.000 0.804 292 E CB -0.201 29.492 29.700 -0.012 0.000 0.740 292 E HN 0.780 nan 8.360 nan 0.000 0.454 293 S N 0.745 116.449 115.700 0.007 0.000 2.348 293 S HA -0.178 3.897 4.470 -0.659 0.000 0.221 293 S C 2.324 176.921 174.600 -0.005 0.000 1.033 293 S CA 1.238 59.483 58.200 0.074 0.000 1.010 293 S CB -0.862 62.466 63.200 0.213 0.000 0.891 293 S HN 0.333 nan 8.310 nan 0.000 0.442 294 L N 1.045 122.151 121.223 -0.194 0.000 1.970 294 L HA -0.081 3.864 4.340 -0.659 0.000 0.212 294 L C 2.652 179.290 176.870 -0.387 0.000 1.071 294 L CA 1.744 56.142 54.840 -0.735 0.000 0.751 294 L CB -0.448 41.160 42.059 -0.752 0.000 0.889 294 L HN 0.266 nan 8.230 nan 0.000 0.432 295 V N -1.096 118.663 119.914 -0.259 0.000 2.515 295 V HA -0.251 3.474 4.120 -0.659 0.000 0.250 295 V C 2.714 178.585 176.094 -0.372 0.000 1.058 295 V CA 1.769 63.898 62.300 -0.284 0.000 1.064 295 V CB 0.028 31.790 31.823 -0.102 0.000 0.675 295 V HN 0.632 nan 8.190 nan 0.000 0.461 296 S N -0.496 115.062 115.700 -0.235 0.000 2.383 296 S HA -0.192 3.883 4.470 -0.659 0.000 0.227 296 S C 2.059 176.508 174.600 -0.251 0.000 1.026 296 S CA 2.187 60.266 58.200 -0.201 0.000 0.981 296 S CB -0.332 62.803 63.200 -0.108 0.000 0.818 296 S HN 0.668 nan 8.310 nan 0.000 0.472 297 T N 0.658 115.046 114.554 -0.277 0.000 2.674 297 T HA -0.057 3.898 4.350 -0.659 0.000 0.265 297 T C 1.415 175.770 174.700 -0.575 0.000 1.039 297 T CA 1.818 63.681 62.100 -0.394 0.000 1.150 297 T CB -0.655 67.968 68.868 -0.407 0.000 0.864 297 T HN 0.572 nan 8.240 nan 0.000 0.427 298 Y N 0.432 120.500 120.300 -0.387 0.000 2.373 298 Y HA 0.147 4.302 4.550 -0.658 0.000 0.293 298 Y C 2.501 178.100 175.900 -0.501 0.000 1.129 298 Y CA 0.580 58.437 58.100 -0.405 0.000 1.226 298 Y CB -0.313 37.787 38.460 -0.601 0.000 1.000 298 Y HN 0.132 nan 8.280 nan 0.000 0.549 299 M N -0.265 118.913 119.600 -0.705 0.000 2.200 299 M HA -0.184 3.901 4.480 -0.659 0.000 0.265 299 M C 1.062 177.253 176.300 -0.182 0.000 1.066 299 M CA 1.624 56.603 55.300 -0.535 0.000 1.127 299 M CB 0.048 32.317 32.600 -0.551 0.000 1.379 299 M HN 0.120 nan 8.290 nan 0.000 0.420 300 D N -0.112 120.161 120.400 -0.211 0.000 2.123 300 D HA -0.143 4.101 4.640 -0.659 0.000 0.200 300 D C 1.969 178.170 176.300 -0.166 0.000 0.976 300 D CA 1.096 55.007 54.000 -0.149 0.000 0.831 300 D CB -0.320 40.384 40.800 -0.160 0.000 0.974 300 D HN 0.361 nan 8.370 nan 0.000 0.469 301 R N -0.717 119.622 120.500 -0.269 0.000 2.092 301 R HA -0.098 3.847 4.340 -0.659 0.000 0.231 301 R C 0.196 176.202 176.300 -0.491 0.000 1.119 301 R CA 0.984 56.812 56.100 -0.453 0.000 0.970 301 R CB 0.100 30.006 30.300 -0.658 0.000 0.864 301 R HN 0.160 nan 8.270 nan 0.000 0.440 302 Y N -0.261 120.116 120.300 0.129 0.000 2.470 302 Y HA 0.322 4.480 4.550 -0.654 0.000 0.352 302 Y C -1.909 174.122 175.900 0.217 0.000 0.967 302 Y CA -2.515 55.722 58.100 0.228 0.000 1.121 302 Y CB 1.591 40.299 38.460 0.413 0.000 1.149 302 Y HN 0.115 nan 8.280 nan 0.000 0.641 303 P HA -0.107 nan 4.420 nan 0.000 0.220 303 P C 0.277 177.698 177.300 0.202 0.000 1.148 303 P CA 1.502 64.712 63.100 0.184 0.000 0.803 303 P CB 0.597 32.357 31.700 0.099 0.000 0.782 304 D N -1.680 118.844 120.400 0.206 0.000 2.349 304 D HA 0.045 4.290 4.640 -0.659 0.000 0.214 304 D C 1.316 177.728 176.300 0.187 0.000 1.063 304 D CA 0.722 54.820 54.000 0.163 0.000 0.847 304 D CB 0.129 41.002 40.800 0.121 0.000 0.933 304 D HN 0.150 nan 8.370 nan 0.000 0.513 305 T N -0.469 114.245 114.554 0.267 0.000 3.056 305 T HA 0.109 4.064 4.350 -0.659 0.000 0.243 305 T C 0.516 175.384 174.700 0.280 0.000 0.995 305 T CA -0.477 61.766 62.100 0.237 0.000 1.091 305 T CB 0.293 69.287 68.868 0.209 0.000 0.990 305 T HN 0.033 nan 8.240 nan 0.000 0.464 306 F N 2.496 122.607 119.950 0.268 0.000 2.578 306 F HA 0.435 4.580 4.527 -0.636 0.000 0.376 306 F C 1.256 177.077 175.800 0.036 0.000 1.085 306 F CA 0.006 58.151 58.000 0.242 0.000 1.260 306 F CB 0.733 39.877 39.000 0.239 0.000 1.095 306 F HN 0.112 nan 8.300 nan 0.000 0.573 307 G N 2.701 110.946 108.800 -0.925 0.000 2.724 307 G HA2 0.480 4.045 3.960 -0.659 0.000 0.205 307 G HA3 0.480 4.045 3.960 -0.659 0.000 0.205 307 G C 0.458 174.555 174.900 -1.338 0.000 1.112 307 G CA 0.403 44.862 45.100 -1.068 0.000 0.793 307 G HN 1.338 nan 8.290 nan 0.000 0.526 308 G N -0.573 107.261 108.800 -1.609 0.000 2.288 308 G HA2 0.158 3.722 3.960 -0.659 0.000 0.227 308 G HA3 0.158 3.722 3.960 -0.659 0.000 0.227 308 G C -1.605 173.146 174.900 -0.248 0.000 1.339 308 G CA -0.628 44.094 45.100 -0.631 0.000 1.057 308 G HN 0.349 nan 8.290 nan 0.000 0.470 309 I N 1.461 122.142 120.570 0.186 0.000 2.474 309 I HA 0.568 4.343 4.170 -0.659 0.000 0.294 309 I C 0.186 176.496 176.117 0.320 0.000 1.005 309 I CA -0.770 60.700 61.300 0.283 0.000 1.113 309 I CB 1.919 40.043 38.000 0.207 0.000 1.289 309 I HN 0.582 nan 8.210 nan 0.000 0.436 310 M N 7.292 127.066 119.600 0.290 0.000 2.472 310 M HA 0.578 4.663 4.480 -0.659 0.000 0.331 310 M C -1.861 174.545 176.300 0.177 0.000 1.170 310 M CA -0.533 54.813 55.300 0.077 0.000 1.009 310 M CB 1.752 34.327 32.600 -0.041 0.000 1.672 310 M HN 0.497 nan 8.290 nan 0.000 0.453 311 L N 4.219 125.514 121.223 0.120 0.000 2.362 311 L HA 0.474 4.419 4.340 -0.659 0.000 0.275 311 L C -1.327 175.662 176.870 0.200 0.000 0.998 311 L CA -0.523 54.422 54.840 0.174 0.000 0.820 311 L CB 2.204 44.351 42.059 0.147 0.000 1.270 311 L HN 0.724 nan 8.230 nan 0.000 0.415 312 W N 5.492 126.778 121.300 -0.023 0.000 2.278 312 W HA 0.451 4.710 4.660 -0.668 0.000 0.317 312 W C -0.854 175.583 176.519 -0.137 0.000 1.030 312 W CA -0.286 56.996 57.345 -0.104 0.000 1.334 312 W CB 1.630 30.939 29.460 -0.251 0.000 1.215 312 W HN 0.735 nan 8.180 nan 0.000 0.405 313 E N 2.849 122.688 120.200 -0.602 0.000 2.435 313 E HA 0.618 4.572 4.350 -0.659 0.000 0.272 313 E C 0.391 176.740 176.600 -0.417 0.000 1.031 313 E CA -0.351 55.655 56.400 -0.657 0.000 0.872 313 E CB 0.417 29.224 29.700 -1.488 0.000 1.588 313 E HN 0.061 nan 8.360 nan 0.000 0.460 314 A N -0.025 122.534 122.820 -0.434 0.000 1.908 314 A HA -0.156 3.769 4.320 -0.659 0.000 0.218 314 A C 1.977 179.429 177.584 -0.220 0.000 1.181 314 A CA 2.535 54.280 52.037 -0.486 0.000 0.627 314 A CB -1.467 16.923 19.000 -1.017 0.000 0.818 314 A HN 0.590 nan 8.150 nan 0.000 0.445 315 T N -0.192 114.241 114.554 -0.202 0.000 2.896 315 T HA 0.147 4.102 4.350 -0.659 0.000 0.263 315 T C 2.233 176.908 174.700 -0.042 0.000 1.050 315 T CA 1.165 63.254 62.100 -0.018 0.000 1.140 315 T CB -0.354 68.464 68.868 -0.083 0.000 0.877 315 T HN 0.581 nan 8.240 nan 0.000 0.457 316 A N 1.212 123.942 122.820 -0.150 0.000 1.933 316 A HA -0.097 3.828 4.320 -0.659 0.000 0.218 316 A C 2.537 180.084 177.584 -0.062 0.000 1.175 316 A CA 2.092 54.048 52.037 -0.134 0.000 0.628 316 A CB -0.924 17.949 19.000 -0.210 0.000 0.814 316 A HN 0.462 nan 8.150 nan 0.000 0.444 317 S N -0.563 115.134 115.700 -0.004 0.000 2.357 317 S HA -0.186 3.889 4.470 -0.659 0.000 0.221 317 S C 2.035 176.752 174.600 0.194 0.000 1.031 317 S CA 1.705 59.986 58.200 0.135 0.000 0.982 317 S CB -0.337 62.970 63.200 0.178 0.000 0.853 317 S HN 0.566 nan 8.310 nan 0.000 0.458 318 E N 2.017 122.358 120.200 0.236 0.000 2.085 318 E HA -0.126 3.829 4.350 -0.659 0.000 0.194 318 E C 1.565 178.238 176.600 0.121 0.000 0.994 318 E CA 1.794 58.334 56.400 0.232 0.000 0.801 318 E CB -0.473 29.414 29.700 0.311 0.000 0.743 318 E HN 0.541 nan 8.360 nan 0.000 0.453 319 N N 0.409 119.153 118.700 0.073 0.000 2.463 319 N HA -0.075 4.270 4.740 -0.659 0.000 0.181 319 N C -0.119 175.403 175.510 0.021 0.000 1.078 319 N CA 0.431 53.498 53.050 0.028 0.000 0.902 319 N CB -0.203 38.279 38.487 -0.008 0.000 0.970 319 N HN 0.092 nan 8.380 nan 0.000 0.451 320 N N 1.738 120.465 118.700 0.045 0.000 2.955 320 N HA 0.033 4.378 4.740 -0.659 0.000 0.242 320 N C -1.062 174.534 175.510 0.142 0.000 1.123 320 N CA -0.153 52.925 53.050 0.046 0.000 0.949 320 N CB 0.102 38.579 38.487 -0.015 0.000 1.214 320 N HN -0.084 nan 8.380 nan 0.000 0.504 321 Q N 2.357 122.224 119.800 0.111 0.000 2.296 321 Q HA 0.316 4.261 4.340 -0.659 0.000 0.257 321 Q C -0.326 175.756 176.000 0.137 0.000 0.942 321 Q CA -0.145 55.742 55.803 0.139 0.000 0.939 321 Q CB 1.705 30.499 28.738 0.094 0.000 1.198 321 Q HN 0.557 nan 8.270 nan 0.000 0.429 322 I N 2.441 123.128 120.570 0.194 0.000 2.382 322 I HA 0.069 3.844 4.170 -0.659 0.000 0.286 322 I C -0.021 176.201 176.117 0.176 0.000 1.002 322 I CA -0.421 60.939 61.300 0.099 0.000 1.135 322 I CB 1.290 39.222 38.000 -0.113 0.000 1.288 322 I HN 0.569 nan 8.210 nan 0.000 0.448 323 D N 5.654 126.118 120.400 0.107 0.000 2.699 323 D HA -0.194 4.051 4.640 -0.659 0.000 0.239 323 D C 1.074 177.447 176.300 0.123 0.000 1.136 323 D CA 1.494 55.558 54.000 0.107 0.000 0.668 323 D CB -0.786 40.081 40.800 0.113 0.000 1.060 323 D HN 1.102 nan 8.370 nan 0.000 0.429 324 G N -1.697 107.165 108.800 0.103 0.000 2.184 324 G HA2 0.045 3.610 3.960 -0.659 0.000 0.264 324 G HA3 0.045 3.610 3.960 -0.659 0.000 0.264 324 G C 0.402 175.347 174.900 0.075 0.000 0.975 324 G CA 0.882 46.027 45.100 0.076 0.000 0.642 324 G HN 1.578 nan 8.290 nan 0.000 0.536 325 A N 0.267 123.165 122.820 0.129 0.000 2.414 325 A HA 0.903 4.827 4.320 -0.659 0.000 0.306 325 A C -2.475 175.205 177.584 0.159 0.000 1.054 325 A CA -1.332 50.737 52.037 0.054 0.000 0.724 325 A CB 2.323 21.225 19.000 -0.163 0.000 1.267 325 A HN 0.114 nan 8.150 nan 0.000 0.418 326 P HA 0.017 nan 4.420 nan 0.000 0.272 326 P C 0.229 177.712 177.300 0.306 0.000 1.240 326 P CA 0.085 63.312 63.100 0.212 0.000 0.791 326 P CB 0.494 32.304 31.700 0.183 0.000 0.978 327 Y N 2.277 122.710 120.300 0.221 0.000 2.151 327 Y HA -0.277 3.876 4.550 -0.661 0.000 0.284 327 Y C 2.525 178.546 175.900 0.200 0.000 1.166 327 Y CA 2.718 60.969 58.100 0.252 0.000 1.163 327 Y CB -1.042 37.540 38.460 0.204 0.000 0.974 327 Y HN 0.442 nan 8.280 nan 0.000 0.511 328 A N -0.424 122.531 122.820 0.225 0.000 2.019 328 A HA -0.165 3.760 4.320 -0.659 0.000 0.219 328 A C 1.824 179.403 177.584 -0.008 0.000 1.164 328 A CA 1.844 53.939 52.037 0.095 0.000 0.644 328 A CB -0.633 18.440 19.000 0.122 0.000 0.805 328 A HN 0.514 nan 8.150 nan 0.000 0.449 329 D N -0.991 119.383 120.400 -0.044 0.000 2.149 329 D HA -0.085 4.160 4.640 -0.659 0.000 0.201 329 D C 1.703 177.867 176.300 -0.225 0.000 0.972 329 D CA 1.000 54.906 54.000 -0.157 0.000 0.835 329 D CB -0.393 40.266 40.800 -0.235 0.000 0.966 329 D HN 0.584 nan 8.370 nan 0.000 0.476 330 H N -0.408 118.604 119.070 -0.096 0.000 2.428 330 H HA 0.011 4.172 4.556 -0.659 0.000 0.296 330 H C 2.016 177.236 175.328 -0.180 0.000 1.062 330 H CA 0.693 56.659 56.048 -0.136 0.000 1.350 330 H CB 0.133 29.794 29.762 -0.170 0.000 1.403 330 H HN 0.138 nan 8.280 nan 0.000 0.533 331 M N 0.758 120.281 119.600 -0.129 0.000 2.117 331 M HA -0.116 3.968 4.480 -0.659 0.000 0.262 331 M C 2.321 178.589 176.300 -0.053 0.000 1.065 331 M CA 1.128 56.358 55.300 -0.116 0.000 1.114 331 M CB -0.685 31.859 32.600 -0.094 0.000 1.361 331 M HN 0.029 nan 8.290 nan 0.000 0.408 332 K N 0.995 121.359 120.400 -0.059 0.000 2.103 332 K HA -0.188 3.736 4.320 -0.659 0.000 0.207 332 K C 1.649 178.184 176.600 -0.108 0.000 1.048 332 K CA 1.727 57.972 56.287 -0.070 0.000 0.930 332 K CB -0.580 31.871 32.500 -0.081 0.000 0.716 332 K HN 0.233 nan 8.250 nan 0.000 0.444 333 D N -0.008 120.330 120.400 -0.103 0.000 2.117 333 D HA -0.105 4.140 4.640 -0.659 0.000 0.198 333 D C 1.881 178.127 176.300 -0.089 0.000 0.982 333 D CA 1.152 55.084 54.000 -0.114 0.000 0.828 333 D CB -0.073 40.725 40.800 -0.003 0.000 0.967 333 D HN 0.312 nan 8.370 nan 0.000 0.464 334 I N 0.168 120.725 120.570 -0.022 0.000 2.208 334 I HA -0.266 3.508 4.170 -0.659 0.000 0.245 334 I C 2.467 178.571 176.117 -0.022 0.000 1.097 334 I CA 0.726 62.027 61.300 0.001 0.000 1.363 334 I CB -0.162 37.833 38.000 -0.008 0.000 1.051 334 I HN 0.076 nan 8.210 nan 0.000 0.413 335 L N -0.125 121.077 121.223 -0.036 0.000 2.156 335 L HA -0.145 3.800 4.340 -0.659 0.000 0.208 335 L C 2.338 179.168 176.870 -0.065 0.000 1.095 335 L CA 0.936 55.774 54.840 -0.004 0.000 0.770 335 L CB -0.287 41.794 42.059 0.037 0.000 0.914 335 L HN 0.274 nan 8.230 nan 0.000 0.439 336 L N -1.569 119.536 121.223 -0.196 0.000 2.395 336 L HA -0.049 3.895 4.340 -0.659 0.000 0.218 336 L C 0.734 177.373 176.870 -0.385 0.000 1.130 336 L CA 0.336 54.974 54.840 -0.335 0.000 0.826 336 L CB -0.337 41.435 42.059 -0.477 0.000 0.941 336 L HN 0.338 nan 8.230 nan 0.000 0.451 337 H N 0.000 119.048 119.070 -0.037 0.000 2.539 337 H HA 0.000 4.162 4.556 -0.657 0.000 0.296 337 H CA 0.000 56.028 56.048 -0.034 0.000 1.023 337 H CB 0.000 29.743 29.762 -0.031 0.000 1.292 337 H HN 0.000 nan 8.280 nan 0.000 0.496