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 2q41_1_C DATA FIRST_RESID 41 DATA SEQUENCE STVIPGWFSE XSPXWPGEAH SLKVEKVLFQ GKSDYQDVIV FQSATYGKVL DATA SEQUENCE VLDGVIQLTE RDECAYQEXI THLPLCSIPN PKKVLVIGGG DGGVLREVAR DATA SEQUENCE HASIEQIDXC EIDKXVVDVS KQFFPDVAIG YEDPRVNLVI GDGVAFLKNA DATA SEQUENCE AEGSYDAVIV DSSDPIGPAK ELFEKPFFQS VARALRPGGV VCTQAESLWL DATA SEQUENCE HXDIIEDIVS NCREIFKGSV NYAWTSVPTY PSGVIGFXLC STEGPDVDFK DATA SEQUENCE HPLNPIDESS SKSNGPLKFY NAEIHSAAFC LPSFAKKVIE 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 41 S HA 0.000 nan 4.470 nan 0.000 0.327 41 S C 0.000 174.585 174.600 -0.025 0.000 1.055 41 S CA 0.000 58.183 58.200 -0.028 0.000 1.107 41 S CB 0.000 63.185 63.200 -0.026 0.000 0.593 42 T N 1.752 116.289 114.554 -0.028 0.000 3.268 42 T HA 0.285 4.635 4.350 -0.000 0.000 0.258 42 T C 0.442 175.124 174.700 -0.029 0.000 0.966 42 T CA -0.080 62.006 62.100 -0.023 0.000 0.952 42 T CB -0.462 68.394 68.868 -0.020 0.000 1.132 42 T HN 0.341 nan 8.240 nan 0.000 0.536 43 V N 2.960 122.852 119.914 -0.036 0.000 2.681 43 V HA 0.016 4.136 4.120 -0.000 0.000 0.306 43 V C 1.016 177.092 176.094 -0.030 0.000 1.077 43 V CA 0.369 62.639 62.300 -0.050 0.000 1.224 43 V CB -0.102 31.694 31.823 -0.045 0.000 0.879 43 V HN 0.563 nan 8.190 nan 0.000 0.494 44 I N 8.446 128.982 120.570 -0.058 0.000 2.421 44 I HA 0.174 4.344 4.170 -0.000 0.000 0.291 44 I C -1.389 174.790 176.117 0.103 0.000 1.089 44 I CA -1.199 60.106 61.300 0.009 0.000 1.354 44 I CB 0.672 38.651 38.000 -0.035 0.000 1.413 44 I HN 0.549 nan 8.210 nan 0.000 0.513 45 P HA 0.212 nan 4.420 nan 0.000 0.276 45 P C 0.438 177.903 177.300 0.274 0.000 1.244 45 P CA -0.027 63.175 63.100 0.171 0.000 0.801 45 P CB 1.315 33.068 31.700 0.087 0.000 1.006 46 G N -0.603 108.323 108.800 0.209 0.000 2.135 46 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.183 46 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.183 46 G C -1.025 173.856 174.900 -0.031 0.000 1.004 46 G CA -0.693 44.448 45.100 0.069 0.000 0.677 46 G HN 0.377 nan 8.290 nan 0.000 0.512 47 W N -0.514 120.769 121.300 -0.028 0.000 2.785 47 W HA 0.726 5.386 4.660 -0.000 0.000 0.333 47 W C -0.283 176.222 176.519 -0.023 0.000 1.062 47 W CA -1.674 55.663 57.345 -0.014 0.000 1.233 47 W CB 1.077 30.534 29.460 -0.005 0.000 1.413 47 W HN 0.173 nan 8.180 nan 0.000 0.489 48 F N 2.982 122.962 119.950 0.049 0.000 2.405 48 F HA 0.648 5.175 4.527 -0.000 0.000 0.355 48 F C -0.022 175.863 175.800 0.142 0.000 1.121 48 F CA -0.236 57.757 58.000 -0.011 0.000 1.112 48 F CB 0.848 39.706 39.000 -0.236 0.000 1.126 48 F HN 0.083 nan 8.300 nan 0.000 0.481 49 S N 5.740 121.006 115.700 -0.723 0.000 2.456 49 S HA 0.211 4.681 4.470 -0.000 0.000 0.316 49 S C -0.308 173.900 174.600 -0.652 0.000 1.089 49 S CA -0.752 57.187 58.200 -0.435 0.000 1.101 49 S CB 1.148 64.235 63.200 -0.189 0.000 0.995 49 S HN 0.844 nan 8.310 nan 0.000 0.468 56 P HA 0.279 nan 4.420 nan 0.000 0.268 56 P C 1.083 178.405 177.300 0.038 0.000 1.204 56 P CA 1.735 64.834 63.100 -0.001 0.000 0.768 56 P CB 1.199 32.888 31.700 -0.018 0.000 0.842 57 G N 1.553 110.363 108.800 0.016 0.000 2.147 57 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.244 57 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.244 57 G C -0.179 174.734 174.900 0.022 0.000 1.005 57 G CA 0.472 45.578 45.100 0.011 0.000 0.713 57 G HN 0.906 nan 8.290 nan 0.000 0.515 58 E N -1.676 118.568 120.200 0.073 0.000 2.407 58 E HA 0.800 5.150 4.350 -0.000 0.000 0.279 58 E C -0.669 175.986 176.600 0.092 0.000 1.012 58 E CA -0.753 55.671 56.400 0.041 0.000 0.800 58 E CB 1.713 31.415 29.700 0.003 0.000 1.276 58 E HN 1.613 nan 8.360 nan 0.000 0.452 59 A N 1.709 124.507 122.820 -0.035 0.000 2.577 59 A HA 0.464 4.784 4.320 -0.000 0.000 0.297 59 A C -1.632 175.895 177.584 -0.096 0.000 1.060 59 A CA -0.798 51.231 52.037 -0.014 0.000 0.697 59 A CB 1.215 20.241 19.000 0.043 0.000 1.281 59 A HN 0.629 nan 8.150 nan 0.000 0.402 60 H N 0.634 119.730 119.070 0.043 0.000 2.481 60 H HA 0.764 5.320 4.556 -0.000 0.000 0.339 60 H C -0.248 175.135 175.328 0.092 0.000 1.131 60 H CA 0.130 56.202 56.048 0.040 0.000 1.301 60 H CB 1.790 31.570 29.762 0.029 0.000 1.476 60 H HN 0.611 nan 8.280 nan 0.000 0.529 61 S N 2.012 117.880 115.700 0.280 0.000 2.546 61 S HA 0.533 5.003 4.470 -0.000 0.000 0.274 61 S C -1.137 173.749 174.600 0.476 0.000 1.121 61 S CA -0.728 57.678 58.200 0.344 0.000 0.887 61 S CB 1.772 65.135 63.200 0.271 0.000 1.094 61 S HN 0.279 nan 8.310 nan 0.000 0.474 62 L N 2.246 123.757 121.223 0.481 0.000 2.436 62 L HA 0.557 4.897 4.340 -0.000 0.000 0.268 62 L C -0.453 176.275 176.870 -0.237 0.000 0.974 62 L CA -0.764 54.195 54.840 0.198 0.000 0.826 62 L CB 1.457 43.639 42.059 0.206 0.000 1.291 62 L HN 0.556 nan 8.230 nan 0.000 0.406 63 K N 2.612 122.367 120.400 -1.075 0.000 2.245 63 K HA 0.283 4.603 4.320 -0.000 0.000 0.281 63 K C -0.720 175.556 176.600 -0.541 0.000 1.079 63 K CA -0.012 55.397 56.287 -1.464 0.000 1.000 63 K CB -0.044 31.483 32.500 -1.622 0.000 1.038 63 K HN 0.362 nan 8.250 nan 0.000 0.430 64 V N 4.640 124.322 119.914 -0.387 0.000 2.599 64 V HA -0.033 4.087 4.120 -0.000 0.000 0.300 64 V C 1.429 177.443 176.094 -0.134 0.000 1.034 64 V CA 0.117 62.294 62.300 -0.205 0.000 1.115 64 V CB 0.818 32.419 31.823 -0.369 0.000 0.934 64 V HN 0.860 nan 8.190 nan 0.000 0.485 65 E N 3.314 123.502 120.200 -0.020 0.000 2.075 65 E HA 0.082 4.432 4.350 -0.000 0.000 0.190 65 E C 0.543 177.131 176.600 -0.021 0.000 0.969 65 E CA 0.927 57.312 56.400 -0.025 0.000 0.815 65 E CB 0.298 30.001 29.700 0.004 0.000 0.776 65 E HN 0.800 nan 8.360 nan 0.000 0.457 66 K N -1.729 118.677 120.400 0.010 0.000 2.610 66 K HA 0.283 4.603 4.320 -0.000 0.000 0.278 66 K C -1.354 175.255 176.600 0.015 0.000 0.964 66 K CA -0.738 55.544 56.287 -0.008 0.000 0.859 66 K CB 1.258 33.749 32.500 -0.016 0.000 1.434 66 K HN -0.155 nan 8.250 nan 0.000 0.410 67 V N 3.669 123.572 119.914 -0.017 0.000 2.583 67 V HA 0.179 4.299 4.120 -0.000 0.000 0.287 67 V C 1.087 177.140 176.094 -0.069 0.000 1.051 67 V CA -0.358 61.933 62.300 -0.014 0.000 1.010 67 V CB 0.899 32.697 31.823 -0.040 0.000 0.988 67 V HN 0.738 nan 8.190 nan 0.000 0.478 68 L N 3.495 124.642 121.223 -0.126 0.000 2.515 68 L HA 0.443 4.783 4.340 -0.000 0.000 0.202 68 L C 0.053 176.741 176.870 -0.303 0.000 1.056 68 L CA 0.659 55.301 54.840 -0.330 0.000 0.847 68 L CB 0.395 42.070 42.059 -0.640 0.000 1.131 68 L HN 0.563 nan 8.230 nan 0.000 0.484 69 F N 0.900 120.650 119.950 -0.333 0.000 2.630 69 F HA 0.426 4.953 4.527 -0.000 0.000 0.325 69 F C -1.380 174.397 175.800 -0.039 0.000 1.184 69 F CA -0.457 57.452 58.000 -0.152 0.000 1.011 69 F CB 1.381 40.318 39.000 -0.105 0.000 1.268 69 F HN -0.141 nan 8.300 nan 0.000 0.480 70 Q N 5.199 124.781 119.800 -0.363 0.000 2.786 70 Q HA 0.555 4.895 4.340 -0.000 0.000 0.240 70 Q C -0.482 175.358 176.000 -0.267 0.000 0.928 70 Q CA -0.590 55.136 55.803 -0.129 0.000 0.721 70 Q CB 1.920 30.631 28.738 -0.046 0.000 1.318 70 Q HN 0.961 nan 8.270 nan 0.000 0.474 71 G N 1.355 110.070 108.800 -0.141 0.000 3.107 71 G HA2 0.667 4.627 3.960 -0.000 0.000 0.233 71 G HA3 0.667 4.627 3.960 -0.000 0.000 0.233 71 G C -1.455 173.526 174.900 0.134 0.000 1.168 71 G CA -0.417 44.644 45.100 -0.065 0.000 0.801 71 G HN 0.195 nan 8.290 nan 0.000 0.605 72 K N -0.153 120.340 120.400 0.155 0.000 2.570 72 K HA 0.483 4.803 4.320 -0.000 0.000 0.256 72 K C -0.343 176.344 176.600 0.144 0.000 0.939 72 K CA -0.422 55.952 56.287 0.147 0.000 0.833 72 K CB 1.753 34.305 32.500 0.086 0.000 1.318 72 K HN 0.822 nan 8.250 nan 0.000 0.433 73 S N 1.616 117.407 115.700 0.152 0.000 2.647 73 S HA 0.285 4.755 4.470 -0.000 0.000 0.284 73 S C 0.525 175.168 174.600 0.070 0.000 1.134 73 S CA -0.351 57.933 58.200 0.139 0.000 1.027 73 S CB 0.734 64.052 63.200 0.196 0.000 1.180 73 S HN 0.622 nan 8.310 nan 0.000 0.521 74 D N -0.182 120.223 120.400 0.008 0.000 2.183 74 D HA 0.003 4.643 4.640 -0.000 0.000 0.203 74 D C 1.448 177.577 176.300 -0.284 0.000 0.969 74 D CA 1.426 55.304 54.000 -0.203 0.000 0.842 74 D CB -0.246 40.298 40.800 -0.427 0.000 0.957 74 D HN 0.624 nan 8.370 nan 0.000 0.484 75 Y N 0.751 121.068 120.300 0.028 0.000 2.343 75 Y HA 0.087 4.637 4.550 0.000 0.000 0.294 75 Y C 1.545 177.460 175.900 0.026 0.000 1.122 75 Y CA 0.161 58.274 58.100 0.022 0.000 1.173 75 Y CB 0.364 38.834 38.460 0.017 0.000 1.077 75 Y HN -0.092 nan 8.280 nan 0.000 0.542 76 Q N -0.298 119.624 119.800 0.204 0.000 2.648 76 Q HA 0.194 4.534 4.340 -0.000 0.000 0.300 76 Q C -1.638 174.437 176.000 0.125 0.000 0.954 76 Q CA -0.981 54.903 55.803 0.135 0.000 0.757 76 Q CB 2.032 30.843 28.738 0.122 0.000 1.482 76 Q HN 0.117 nan 8.270 nan 0.000 0.437 77 D N 0.883 121.350 120.400 0.111 0.000 2.304 77 D HA 0.396 5.036 4.640 -0.000 0.000 0.250 77 D C -0.931 175.458 176.300 0.148 0.000 1.107 77 D CA -0.136 53.938 54.000 0.124 0.000 0.885 77 D CB 1.508 42.374 40.800 0.109 0.000 1.192 77 D HN 0.353 nan 8.370 nan 0.000 0.436 78 V N 4.056 124.087 119.914 0.196 0.000 2.823 78 V HA 0.600 4.720 4.120 -0.000 0.000 0.312 78 V C 0.077 176.342 176.094 0.285 0.000 1.072 78 V CA -0.810 61.626 62.300 0.228 0.000 0.937 78 V CB 2.039 34.019 31.823 0.261 0.000 1.013 78 V HN 0.556 nan 8.190 nan 0.000 0.430 79 I N 2.346 123.059 120.570 0.239 0.000 2.722 79 I HA 0.507 4.677 4.170 -0.000 0.000 0.292 79 I C -1.476 174.754 176.117 0.187 0.000 1.267 79 I CA -0.705 60.742 61.300 0.243 0.000 1.036 79 I CB 2.623 40.722 38.000 0.164 0.000 1.281 79 I HN 0.300 nan 8.210 nan 0.000 0.423 80 V N 6.369 126.398 119.914 0.193 0.000 2.462 80 V HA 0.464 4.584 4.120 -0.000 0.000 0.288 80 V C -0.843 175.246 176.094 -0.008 0.000 1.020 80 V CA -0.513 61.816 62.300 0.047 0.000 0.857 80 V CB 1.181 32.996 31.823 -0.013 0.000 1.013 80 V HN 0.555 nan 8.190 nan 0.000 0.431 81 F N 2.065 121.955 119.950 -0.101 0.000 2.593 81 F HA 0.862 5.389 4.527 -0.000 0.000 0.320 81 F C -0.402 175.334 175.800 -0.108 0.000 1.060 81 F CA -1.543 56.379 58.000 -0.131 0.000 0.940 81 F CB 1.823 40.747 39.000 -0.126 0.000 1.268 81 F HN 0.358 nan 8.300 nan 0.000 0.475 82 Q N 2.518 122.399 119.800 0.136 0.000 2.337 82 Q HA 0.397 4.737 4.340 -0.000 0.000 0.255 82 Q C -0.547 175.583 176.000 0.217 0.000 0.997 82 Q CA -0.319 55.517 55.803 0.054 0.000 0.925 82 Q CB 0.806 29.550 28.738 0.010 0.000 1.212 82 Q HN 0.851 nan 8.270 nan 0.000 0.436 83 S N 2.456 118.250 115.700 0.156 0.000 2.652 83 S HA 0.620 5.090 4.470 -0.000 0.000 0.270 83 S C 0.894 175.556 174.600 0.103 0.000 1.243 83 S CA -0.294 58.048 58.200 0.237 0.000 0.999 83 S CB 1.477 64.801 63.200 0.206 0.000 0.973 83 S HN 0.715 nan 8.310 nan 0.000 0.544 84 A N 1.038 123.885 122.820 0.046 0.000 1.929 84 A HA 0.092 4.412 4.320 -0.000 0.000 0.216 84 A C 2.020 179.633 177.584 0.049 0.000 1.176 84 A CA 1.525 53.564 52.037 0.004 0.000 0.628 84 A CB -1.076 17.874 19.000 -0.084 0.000 0.816 84 A HN 1.238 nan 8.150 nan 0.000 0.444 85 T N -6.501 108.134 114.554 0.135 0.000 3.111 85 T HA 0.336 4.686 4.350 -0.000 0.000 0.284 85 T C 0.275 175.022 174.700 0.079 0.000 0.983 85 T CA -0.089 62.083 62.100 0.120 0.000 0.900 85 T CB -0.193 68.763 68.868 0.145 0.000 1.132 85 T HN 0.247 nan 8.240 nan 0.000 0.531 86 Y N 1.389 121.688 120.300 -0.003 0.000 2.641 86 Y HA 0.549 5.099 4.550 -0.000 0.000 0.248 86 Y C 1.862 177.748 175.900 -0.023 0.000 1.170 86 Y CA -0.534 57.558 58.100 -0.013 0.000 1.201 86 Y CB 0.688 39.138 38.460 -0.017 0.000 1.232 86 Y HN 0.420 nan 8.280 nan 0.000 0.537 87 G N 1.095 109.943 108.800 0.081 0.000 3.274 87 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.313 87 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.313 87 G C 0.156 175.062 174.900 0.010 0.000 1.295 87 G CA 0.249 45.371 45.100 0.037 0.000 1.004 87 G HN 0.187 nan 8.290 nan 0.000 0.614 88 K N -0.041 120.373 120.400 0.024 0.000 2.443 88 K HA 0.645 4.965 4.320 -0.000 0.000 0.252 88 K C -0.724 175.860 176.600 -0.027 0.000 0.933 88 K CA -0.688 55.578 56.287 -0.036 0.000 0.792 88 K CB 3.097 35.565 32.500 -0.053 0.000 1.185 88 K HN 0.356 nan 8.250 nan 0.000 0.425 89 V N 3.060 122.735 119.914 -0.398 0.000 2.850 89 V HA 0.515 4.634 4.120 -0.000 0.000 0.315 89 V C -0.829 175.086 176.094 -0.298 0.000 1.064 89 V CA -0.987 61.013 62.300 -0.501 0.000 0.979 89 V CB 1.735 32.881 31.823 -1.128 0.000 1.039 89 V HN 0.563 nan 8.190 nan 0.000 0.452 90 L N 3.667 124.782 121.223 -0.181 0.000 2.438 90 L HA 0.781 5.121 4.340 -0.000 0.000 0.270 90 L C -1.005 175.822 176.870 -0.071 0.000 0.972 90 L CA -0.047 54.753 54.840 -0.066 0.000 0.831 90 L CB 1.974 43.969 42.059 -0.107 0.000 1.273 90 L HN 0.427 nan 8.230 nan 0.000 0.405 91 V N 5.791 125.694 119.914 -0.019 0.000 2.656 91 V HA 0.573 4.693 4.120 -0.000 0.000 0.307 91 V C -0.490 175.650 176.094 0.076 0.000 1.051 91 V CA -0.602 61.717 62.300 0.032 0.000 0.893 91 V CB 1.965 33.799 31.823 0.018 0.000 0.999 91 V HN 0.621 nan 8.190 nan 0.000 0.426 92 L N 2.848 124.123 121.223 0.086 0.000 2.356 92 L HA 0.570 4.910 4.340 -0.000 0.000 0.277 92 L C -0.035 176.896 176.870 0.102 0.000 0.996 92 L CA -0.690 54.201 54.840 0.085 0.000 0.822 92 L CB 1.764 43.854 42.059 0.053 0.000 1.256 92 L HN 0.653 nan 8.230 nan 0.000 0.413 93 D N 3.359 123.822 120.400 0.103 0.000 2.702 93 D HA -0.207 4.433 4.640 -0.000 0.000 0.233 93 D C 1.174 177.541 176.300 0.112 0.000 1.164 93 D CA 1.564 55.619 54.000 0.092 0.000 0.638 93 D CB -0.525 40.312 40.800 0.060 0.000 1.041 93 D HN 1.112 nan 8.370 nan 0.000 0.422 94 G N -1.902 107.002 108.800 0.174 0.000 2.153 94 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.252 94 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.252 94 G C 0.288 175.384 174.900 0.326 0.000 0.994 94 G CA 0.336 45.593 45.100 0.262 0.000 0.698 94 G HN 0.612 nan 8.290 nan 0.000 0.521 95 V N 1.756 121.831 119.914 0.268 0.000 2.378 95 V HA 0.456 4.576 4.120 -0.000 0.000 0.288 95 V C 0.984 177.215 176.094 0.229 0.000 1.016 95 V CA -1.075 61.411 62.300 0.311 0.000 0.840 95 V CB 1.607 33.578 31.823 0.246 0.000 0.994 95 V HN 0.334 nan 8.190 nan 0.000 0.431 96 I N 4.819 125.555 120.570 0.276 0.000 2.828 96 I HA -0.072 4.098 4.170 -0.000 0.000 0.292 96 I C 1.328 177.509 176.117 0.108 0.000 1.206 96 I CA 0.417 61.821 61.300 0.174 0.000 1.420 96 I CB 0.398 38.520 38.000 0.204 0.000 1.368 96 I HN 0.702 nan 8.210 nan 0.000 0.556 97 Q N 6.285 126.117 119.800 0.054 0.000 2.324 97 Q HA 0.255 4.595 4.340 -0.000 0.000 0.207 97 Q C -0.057 175.984 176.000 0.069 0.000 0.928 97 Q CA 0.761 56.581 55.803 0.027 0.000 0.890 97 Q CB 0.428 29.149 28.738 -0.028 0.000 1.001 97 Q HN 0.728 nan 8.270 nan 0.000 0.517 98 L N -4.099 117.113 121.223 -0.019 0.000 2.794 98 L HA 0.697 5.036 4.340 -0.000 0.000 0.261 98 L C -0.940 175.868 176.870 -0.103 0.000 0.989 98 L CA -0.690 54.098 54.840 -0.087 0.000 0.900 98 L CB 1.982 43.950 42.059 -0.152 0.000 1.473 98 L HN -0.315 nan 8.230 nan 0.000 0.414 99 T N -0.535 113.970 114.554 -0.081 0.000 2.886 99 T HA 0.368 4.718 4.350 -0.000 0.000 0.292 99 T C 0.380 175.089 174.700 0.014 0.000 1.012 99 T CA -0.377 61.720 62.100 -0.006 0.000 0.982 99 T CB 2.136 71.054 68.868 0.083 0.000 1.018 99 T HN 0.792 nan 8.240 nan 0.000 0.451 100 E N 1.165 121.405 120.200 0.066 0.000 2.268 100 E HA -0.134 4.216 4.350 -0.000 0.000 0.195 100 E C 2.097 178.715 176.600 0.030 0.000 0.995 100 E CA 0.635 57.075 56.400 0.066 0.000 0.836 100 E CB 0.243 30.017 29.700 0.123 0.000 0.763 100 E HN 0.400 nan 8.360 nan 0.000 0.491 101 R N 1.279 121.795 120.500 0.026 0.000 2.092 101 R HA -0.123 4.217 4.340 -0.000 0.000 0.231 101 R C 1.039 177.322 176.300 -0.028 0.000 1.119 101 R CA 1.816 57.891 56.100 -0.041 0.000 0.970 101 R CB 0.265 30.458 30.300 -0.179 0.000 0.864 101 R HN 0.146 nan 8.270 nan 0.000 0.440 102 D N -0.807 119.593 120.400 0.000 0.000 2.563 102 D HA -0.086 4.554 4.640 -0.000 0.000 0.237 102 D C 0.653 176.902 176.300 -0.085 0.000 1.282 102 D CA -0.085 53.897 54.000 -0.029 0.000 0.816 102 D CB -0.068 40.720 40.800 -0.020 0.000 1.066 102 D HN 0.559 nan 8.370 nan 0.000 0.501 103 E N 0.490 120.652 120.200 -0.063 0.000 2.338 103 E HA -0.173 4.177 4.350 -0.000 0.000 0.197 103 E C 1.704 178.277 176.600 -0.046 0.000 1.007 103 E CA 1.056 57.413 56.400 -0.072 0.000 0.849 103 E CB -0.605 29.057 29.700 -0.063 0.000 0.774 103 E HN 0.381 nan 8.360 nan 0.000 0.506 104 C N 0.800 120.080 119.300 -0.033 0.000 2.413 104 C HA 0.085 4.545 4.460 -0.000 0.000 0.276 104 C C 2.969 177.906 174.990 -0.088 0.000 1.236 104 C CA 0.620 59.635 59.018 -0.004 0.000 1.735 104 C CB -1.267 26.517 27.740 0.072 0.000 2.031 104 C HN 0.527 nan 8.230 nan 0.000 0.474 105 A N 0.439 123.098 122.820 -0.269 0.000 1.869 105 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 105 A C 2.133 179.438 177.584 -0.466 0.000 1.203 105 A CA 2.253 53.779 52.037 -0.852 0.000 0.638 105 A CB -1.463 16.930 19.000 -1.012 0.000 0.831 105 A HN 0.805 nan 8.150 nan 0.000 0.450 106 Y N 0.454 120.547 120.300 -0.345 0.000 2.070 106 Y HA -0.239 4.311 4.550 -0.000 0.000 0.279 106 Y C 2.715 178.565 175.900 -0.082 0.000 1.134 106 Y CA 2.381 60.405 58.100 -0.127 0.000 1.113 106 Y CB -0.665 37.710 38.460 -0.142 0.000 0.981 106 Y HN 0.463 nan 8.280 nan 0.000 0.487 107 Q N 0.451 120.212 119.800 -0.065 0.000 2.096 107 Q HA -0.170 4.170 4.340 -0.000 0.000 0.204 107 Q C 0.829 176.665 176.000 -0.274 0.000 0.982 107 Q CA 1.375 57.070 55.803 -0.180 0.000 0.850 107 Q CB -0.260 28.443 28.738 -0.058 0.000 0.901 107 Q HN 0.582 nan 8.270 nan 0.000 0.422 111 T N 0.048 114.236 114.554 -0.610 0.000 2.901 111 T HA 0.081 4.431 4.350 -0.000 0.000 0.252 111 T C 1.480 175.882 174.700 -0.495 0.000 1.035 111 T CA 1.207 62.962 62.100 -0.575 0.000 1.142 111 T CB -0.166 68.272 68.868 -0.718 0.000 0.869 111 T HN 0.293 nan 8.240 nan 0.000 0.442 112 H N 0.707 119.625 119.070 -0.253 0.000 2.512 112 H HA 0.298 4.854 4.556 -0.000 0.000 0.279 112 H C 2.183 177.472 175.328 -0.065 0.000 0.999 112 H CA 0.252 56.145 56.048 -0.259 0.000 1.283 112 H CB -0.251 29.055 29.762 -0.760 0.000 1.421 112 H HN 0.254 nan 8.280 nan 0.000 0.554 113 L N 1.287 122.508 121.223 -0.003 0.000 2.083 113 L HA -0.105 4.235 4.340 -0.000 0.000 0.209 113 L C -0.284 176.711 176.870 0.208 0.000 1.083 113 L CA 1.252 56.099 54.840 0.011 0.000 0.752 113 L CB -1.012 40.909 42.059 -0.231 0.000 0.899 113 L HN 0.278 nan 8.230 nan 0.000 0.433 114 P HA -0.084 nan 4.420 nan 0.000 0.214 114 P C 1.935 179.305 177.300 0.116 0.000 1.152 114 P CA 1.062 64.258 63.100 0.161 0.000 0.874 114 P CB 0.176 31.876 31.700 -0.001 0.000 0.782 115 L N 0.243 121.451 121.223 -0.026 0.000 1.956 115 L HA -0.201 4.139 4.340 -0.000 0.000 0.216 115 L C 2.976 179.858 176.870 0.019 0.000 1.073 115 L CA 2.102 56.870 54.840 -0.120 0.000 0.762 115 L CB -1.733 40.034 42.059 -0.485 0.000 0.889 115 L HN 0.029 nan 8.230 nan 0.000 0.433 116 C N -0.544 118.847 119.300 0.152 0.000 2.398 116 C HA -0.168 4.292 4.460 -0.000 0.000 0.282 116 C C 3.050 178.130 174.990 0.151 0.000 1.275 116 C CA 1.068 60.208 59.018 0.203 0.000 1.797 116 C CB -1.102 26.799 27.740 0.269 0.000 1.991 116 C HN 0.508 nan 8.230 nan 0.000 0.505 117 S N 0.425 116.235 115.700 0.183 0.000 2.453 117 S HA 0.084 4.554 4.470 -0.000 0.000 0.231 117 S C 0.670 175.259 174.600 -0.018 0.000 1.005 117 S CA 0.712 58.970 58.200 0.097 0.000 0.949 117 S CB -0.352 62.951 63.200 0.172 0.000 0.774 117 S HN 0.784 nan 8.310 nan 0.000 0.510 118 I N -0.380 120.190 120.570 -0.000 0.000 2.530 118 I HA 0.575 4.745 4.170 -0.000 0.000 0.297 118 I C -2.984 173.130 176.117 -0.004 0.000 1.011 118 I CA -3.045 58.239 61.300 -0.028 0.000 1.107 118 I CB 2.088 40.069 38.000 -0.032 0.000 1.285 118 I HN -0.250 nan 8.210 nan 0.000 0.436 119 P HA 0.123 nan 4.420 nan 0.000 0.279 119 P C -0.633 176.673 177.300 0.011 0.000 1.239 119 P CA -0.055 63.048 63.100 0.005 0.000 0.789 119 P CB 0.622 32.320 31.700 -0.004 0.000 0.933 120 N N 0.086 118.801 118.700 0.025 0.000 2.698 120 N HA -0.131 4.609 4.740 -0.000 0.000 0.258 120 N C -1.833 173.690 175.510 0.021 0.000 0.978 120 N CA 0.547 53.614 53.050 0.028 0.000 0.777 120 N CB -1.301 37.197 38.487 0.019 0.000 0.907 120 N HN 0.475 nan 8.380 nan 0.000 0.543 121 P HA -0.002 nan 4.420 nan 0.000 0.265 121 P C 0.500 177.811 177.300 0.018 0.000 1.193 121 P CA 0.264 63.365 63.100 0.002 0.000 0.765 121 P CB 0.990 32.666 31.700 -0.040 0.000 0.823 122 K N 2.083 122.500 120.400 0.027 0.000 2.273 122 K HA 0.108 4.428 4.320 -0.000 0.000 0.206 122 K C 0.854 177.485 176.600 0.052 0.000 1.072 122 K CA 0.443 56.750 56.287 0.033 0.000 0.953 122 K CB 0.338 32.852 32.500 0.022 0.000 1.043 122 K HN 0.318 nan 8.250 nan 0.000 0.477 123 K N 2.117 122.561 120.400 0.074 0.000 2.425 123 K HA 0.285 4.605 4.320 -0.000 0.000 0.259 123 K C -1.670 175.108 176.600 0.297 0.000 0.978 123 K CA -0.305 56.069 56.287 0.144 0.000 0.883 123 K CB 1.774 34.301 32.500 0.045 0.000 1.110 123 K HN -0.136 nan 8.250 nan 0.000 0.436 124 V N 5.354 125.417 119.914 0.248 0.000 2.864 124 V HA 0.633 4.753 4.120 -0.000 0.000 0.314 124 V C -1.639 174.428 176.094 -0.045 0.000 1.073 124 V CA -1.004 61.364 62.300 0.113 0.000 0.956 124 V CB 1.914 33.725 31.823 -0.020 0.000 1.023 124 V HN 0.731 nan 8.190 nan 0.000 0.435 125 L N 5.888 126.868 121.223 -0.405 0.000 2.381 125 L HA 0.859 5.199 4.340 -0.000 0.000 0.268 125 L C -1.233 175.443 176.870 -0.324 0.000 0.997 125 L CA -0.134 54.383 54.840 -0.537 0.000 0.818 125 L CB 2.168 43.518 42.059 -1.182 0.000 1.310 125 L HN 0.473 nan 8.230 nan 0.000 0.416 126 V N 5.650 125.413 119.914 -0.252 0.000 2.588 126 V HA 0.547 4.667 4.120 -0.000 0.000 0.304 126 V C -0.229 175.756 176.094 -0.182 0.000 1.042 126 V CA -0.463 61.726 62.300 -0.185 0.000 0.877 126 V CB 1.724 33.457 31.823 -0.150 0.000 0.996 126 V HN 0.653 nan 8.190 nan 0.000 0.425 127 I N 3.313 123.810 120.570 -0.122 0.000 2.378 127 I HA 0.745 4.915 4.170 -0.000 0.000 0.291 127 I C 0.626 176.703 176.117 -0.067 0.000 0.992 127 I CA -0.295 60.945 61.300 -0.100 0.000 1.154 127 I CB 1.856 39.844 38.000 -0.021 0.000 1.315 127 I HN 0.919 nan 8.210 nan 0.000 0.448 128 G N 4.123 112.877 108.800 -0.075 0.000 2.943 128 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.250 128 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.250 128 G C 0.702 175.587 174.900 -0.026 0.000 0.996 128 G CA -0.273 44.798 45.100 -0.049 0.000 1.248 128 G HN 1.044 nan 8.290 nan 0.000 0.589 129 G N 0.832 109.621 108.800 -0.018 0.000 2.783 129 G HA2 0.134 4.094 3.960 -0.000 0.000 0.225 129 G HA3 0.134 4.094 3.960 -0.000 0.000 0.225 129 G C 2.487 177.410 174.900 0.039 0.000 1.191 129 G CA 2.838 47.968 45.100 0.050 0.000 0.774 129 G HN 2.587 nan 8.290 nan 0.000 0.632 130 G N 0.587 109.397 108.800 0.016 0.000 5.431 130 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.322 130 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.322 130 G C 1.027 175.906 174.900 -0.034 0.000 1.370 130 G CA 1.736 46.831 45.100 -0.009 0.000 0.963 130 G HN 1.615 nan 8.290 nan 0.000 0.797 131 D N -2.033 118.337 120.400 -0.049 0.000 2.184 131 D HA 0.371 5.011 4.640 -0.000 0.000 0.508 131 D C 1.777 177.965 176.300 -0.186 0.000 0.947 131 D CA 1.816 55.758 54.000 -0.096 0.000 1.032 131 D CB -0.470 40.159 40.800 -0.285 0.000 1.460 131 D HN 2.130 nan 8.370 nan 0.000 0.467 132 G N 0.216 108.811 108.800 -0.341 0.000 2.232 132 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.226 132 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.226 132 G C 1.366 176.051 174.900 -0.358 0.000 0.996 132 G CA 0.450 45.158 45.100 -0.654 0.000 0.626 132 G HN 0.797 nan 8.290 nan 0.000 0.509 133 G N 0.645 109.309 108.800 -0.226 0.000 2.440 133 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.218 133 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.218 133 G C 1.824 176.638 174.900 -0.142 0.000 1.154 133 G CA 2.397 47.407 45.100 -0.150 0.000 0.767 133 G HN 1.045 nan 8.290 nan 0.000 0.552 134 V N 0.608 120.436 119.914 -0.144 0.000 2.343 134 V HA -0.130 3.990 4.120 -0.000 0.000 0.247 134 V C 2.704 178.693 176.094 -0.175 0.000 1.051 134 V CA 1.459 63.661 62.300 -0.163 0.000 1.036 134 V CB -0.496 31.243 31.823 -0.139 0.000 0.654 134 V HN 0.302 nan 8.190 nan 0.000 0.451 135 L N 0.454 121.560 121.223 -0.195 0.000 2.079 135 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 135 L C 2.606 179.388 176.870 -0.146 0.000 1.081 135 L CA 2.058 56.783 54.840 -0.192 0.000 0.752 135 L CB -0.822 41.059 42.059 -0.296 0.000 0.896 135 L HN 0.300 nan 8.230 nan 0.000 0.433 136 R N -0.928 119.483 120.500 -0.149 0.000 2.092 136 R HA -0.135 4.205 4.340 -0.000 0.000 0.231 136 R C 1.923 178.194 176.300 -0.049 0.000 1.119 136 R CA 1.194 57.239 56.100 -0.091 0.000 0.970 136 R CB -0.152 30.096 30.300 -0.086 0.000 0.864 136 R HN 0.309 nan 8.270 nan 0.000 0.440 137 E N 0.533 120.689 120.200 -0.073 0.000 2.110 137 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 137 E C 2.080 178.698 176.600 0.030 0.000 0.988 137 E CA 1.152 57.522 56.400 -0.050 0.000 0.804 137 E CB -0.178 29.388 29.700 -0.223 0.000 0.745 137 E HN 0.220 nan 8.360 nan 0.000 0.458 138 V N 1.509 121.407 119.914 -0.027 0.000 2.343 138 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 138 V C 2.439 178.625 176.094 0.153 0.000 1.051 138 V CA 1.630 63.962 62.300 0.053 0.000 1.036 138 V CB -0.916 30.872 31.823 -0.057 0.000 0.654 138 V HN 0.235 nan 8.190 nan 0.000 0.451 139 A N 0.145 123.001 122.820 0.060 0.000 2.032 139 A HA -0.275 4.045 4.320 -0.000 0.000 0.221 139 A C 2.330 179.945 177.584 0.052 0.000 1.165 139 A CA 1.921 53.986 52.037 0.047 0.000 0.645 139 A CB -0.571 18.434 19.000 0.008 0.000 0.807 139 A HN 0.550 nan 8.150 nan 0.000 0.453 140 R N -0.622 119.909 120.500 0.051 0.000 2.159 140 R HA -0.093 4.247 4.340 -0.000 0.000 0.237 140 R C 0.002 176.208 176.300 -0.156 0.000 1.131 140 R CA 0.895 56.958 56.100 -0.062 0.000 0.982 140 R CB -0.359 29.878 30.300 -0.104 0.000 0.868 140 R HN 0.653 nan 8.270 nan 0.000 0.453 141 H N -0.085 118.995 119.070 0.017 0.000 2.934 141 H HA 0.135 4.691 4.556 -0.000 0.000 0.273 141 H C 0.909 176.238 175.328 0.002 0.000 1.121 141 H CA 0.007 56.059 56.048 0.006 0.000 1.451 141 H CB 1.324 31.096 29.762 0.017 0.000 1.469 141 H HN 0.214 nan 8.280 nan 0.000 0.476 142 A N 3.493 126.343 122.820 0.050 0.000 1.972 142 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 142 A C 2.402 180.016 177.584 0.049 0.000 1.169 142 A CA 1.683 53.741 52.037 0.035 0.000 0.635 142 A CB -0.357 18.647 19.000 0.008 0.000 0.810 142 A HN 0.699 nan 8.150 nan 0.000 0.446 143 S N -0.469 115.271 115.700 0.067 0.000 2.481 143 S HA 0.060 4.530 4.470 -0.000 0.000 0.231 143 S C 0.800 175.430 174.600 0.051 0.000 0.996 143 S CA -0.015 58.217 58.200 0.052 0.000 0.942 143 S CB -0.523 62.709 63.200 0.052 0.000 0.768 143 S HN 0.291 nan 8.310 nan 0.000 0.520 144 I N 3.091 123.702 120.570 0.068 0.000 2.752 144 I HA 0.069 4.239 4.170 -0.000 0.000 0.289 144 I C 1.338 177.482 176.117 0.045 0.000 1.197 144 I CA 0.495 61.828 61.300 0.054 0.000 1.432 144 I CB 0.007 38.043 38.000 0.061 0.000 1.359 144 I HN 0.453 nan 8.210 nan 0.000 0.571 145 E N 3.970 124.195 120.200 0.042 0.000 2.206 145 E HA 0.047 4.397 4.350 -0.000 0.000 0.195 145 E C 0.475 177.101 176.600 0.043 0.000 0.935 145 E CA 0.195 56.617 56.400 0.036 0.000 0.875 145 E CB 0.596 30.313 29.700 0.028 0.000 0.841 145 E HN 0.608 nan 8.360 nan 0.000 0.477 146 Q N 0.873 120.708 119.800 0.058 0.000 2.289 146 Q HA 0.439 4.779 4.340 -0.000 0.000 0.270 146 Q C -1.725 174.331 176.000 0.093 0.000 1.038 146 Q CA -0.323 55.523 55.803 0.073 0.000 0.812 146 Q CB 1.778 30.564 28.738 0.081 0.000 1.300 146 Q HN 0.034 nan 8.270 nan 0.000 0.427 147 I N 3.083 123.695 120.570 0.071 0.000 2.474 147 I HA 0.483 4.653 4.170 -0.000 0.000 0.294 147 I C -0.708 175.438 176.117 0.047 0.000 1.005 147 I CA -0.654 60.675 61.300 0.048 0.000 1.113 147 I CB 1.820 39.826 38.000 0.010 0.000 1.289 147 I HN 0.608 nan 8.210 nan 0.000 0.436 151 E N 1.767 121.904 120.200 -0.106 0.000 2.089 151 E HA 0.356 4.706 4.350 -0.000 0.000 0.284 151 E C 0.398 176.898 176.600 -0.167 0.000 1.023 151 E CA -0.513 55.822 56.400 -0.108 0.000 0.819 151 E CB 0.542 30.207 29.700 -0.059 0.000 1.076 151 E HN 0.685 nan 8.360 nan 0.000 0.396 152 I N 2.974 123.400 120.570 -0.241 0.000 3.369 152 I HA -0.013 4.157 4.170 -0.000 0.000 0.288 152 I C -0.208 175.519 176.117 -0.650 0.000 1.321 152 I CA 0.694 61.751 61.300 -0.404 0.000 1.358 152 I CB 0.281 38.002 38.000 -0.466 0.000 1.038 152 I HN 0.308 nan 8.210 nan 0.000 0.516 153 D N 1.520 121.701 120.400 -0.365 0.000 2.358 153 D HA 0.141 4.781 4.640 -0.000 0.000 0.253 153 D C -0.360 175.884 176.300 -0.092 0.000 1.288 153 D CA -0.445 53.417 54.000 -0.229 0.000 0.950 153 D CB 1.080 41.790 40.800 -0.149 0.000 1.197 153 D HN 0.058 nan 8.370 nan 0.000 0.550 157 V N 1.176 121.030 119.914 -0.100 0.000 2.568 157 V HA -0.233 3.887 4.120 -0.000 0.000 0.253 157 V C 2.032 177.982 176.094 -0.239 0.000 1.072 157 V CA 2.672 64.841 62.300 -0.218 0.000 1.084 157 V CB -0.483 31.115 31.823 -0.375 0.000 0.676 157 V HN 0.595 nan 8.190 nan 0.000 0.469 158 D N -0.231 120.069 120.400 -0.168 0.000 2.202 158 D HA -0.037 4.603 4.640 -0.000 0.000 0.214 158 D C 2.216 178.428 176.300 -0.146 0.000 0.967 158 D CA 1.188 55.096 54.000 -0.154 0.000 0.871 158 D CB 0.074 40.803 40.800 -0.118 0.000 1.020 158 D HN 0.311 nan 8.370 nan 0.000 0.474 159 V N 1.048 120.860 119.914 -0.169 0.000 2.261 159 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 159 V C 2.563 178.710 176.094 0.088 0.000 1.047 159 V CA 1.814 64.017 62.300 -0.162 0.000 1.015 159 V CB -0.675 30.814 31.823 -0.557 0.000 0.642 159 V HN 0.142 nan 8.190 nan 0.000 0.446 160 S N 0.002 115.786 115.700 0.139 0.000 2.404 160 S HA -0.333 4.137 4.470 -0.000 0.000 0.216 160 S C 2.212 177.065 174.600 0.422 0.000 1.039 160 S CA 2.350 60.775 58.200 0.376 0.000 1.062 160 S CB -0.529 62.762 63.200 0.152 0.000 1.046 160 S HN 0.586 nan 8.310 nan 0.000 0.415 161 K N 0.517 121.072 120.400 0.258 0.000 2.207 161 K HA -0.282 4.038 4.320 -0.000 0.000 0.208 161 K C 2.367 179.028 176.600 0.101 0.000 1.046 161 K CA 2.075 58.510 56.287 0.247 0.000 0.929 161 K CB -0.397 32.218 32.500 0.191 0.000 0.720 161 K HN 0.627 nan 8.250 nan 0.000 0.463 162 Q N -0.789 118.976 119.800 -0.060 0.000 2.079 162 Q HA -0.125 4.215 4.340 -0.000 0.000 0.200 162 Q C 1.248 176.994 176.000 -0.422 0.000 0.974 162 Q CA 1.494 57.105 55.803 -0.320 0.000 0.840 162 Q CB 0.041 28.416 28.738 -0.605 0.000 0.898 162 Q HN 0.374 nan 8.270 nan 0.000 0.430 163 F N -0.982 118.937 119.950 -0.052 0.000 2.727 163 F HA 0.247 4.774 4.527 -0.000 0.000 0.302 163 F C -0.325 175.128 175.800 -0.578 0.000 1.097 163 F CA -0.019 57.795 58.000 -0.309 0.000 1.330 163 F CB 0.520 39.259 39.000 -0.436 0.000 1.084 163 F HN -0.110 nan 8.300 nan 0.000 0.578 164 F N 1.187 121.202 119.950 0.109 0.000 2.507 164 F HA 0.395 4.922 4.527 -0.000 0.000 0.325 164 F C -1.638 174.184 175.800 0.036 0.000 1.116 164 F CA -2.461 55.580 58.000 0.068 0.000 0.930 164 F CB 1.244 40.275 39.000 0.053 0.000 1.146 164 F HN -0.323 nan 8.300 nan 0.000 0.447 165 P HA -0.081 nan 4.420 nan 0.000 0.204 165 P C 0.184 177.538 177.300 0.090 0.000 1.215 165 P CA 1.008 64.167 63.100 0.098 0.000 0.908 165 P CB 0.348 32.087 31.700 0.064 0.000 0.738 166 D N -0.119 120.327 120.400 0.077 0.000 2.813 166 D HA 0.059 4.699 4.640 -0.000 0.000 0.248 166 D C 0.950 177.269 176.300 0.031 0.000 1.254 166 D CA 0.327 54.353 54.000 0.044 0.000 0.921 166 D CB 0.127 40.948 40.800 0.035 0.000 1.118 166 D HN -0.007 nan 8.370 nan 0.000 0.450 167 V N -0.423 119.518 119.914 0.047 0.000 3.161 167 V HA 0.041 4.161 4.120 -0.000 0.000 0.228 167 V C 2.157 178.226 176.094 -0.042 0.000 1.415 167 V CA 0.474 62.768 62.300 -0.011 0.000 1.285 167 V CB 0.059 31.895 31.823 0.021 0.000 1.100 167 V HN 0.208 nan 8.190 nan 0.000 0.478 168 A N 0.598 123.460 122.820 0.070 0.000 1.933 168 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 168 A C 2.084 179.697 177.584 0.049 0.000 1.175 168 A CA 2.025 54.145 52.037 0.137 0.000 0.628 168 A CB -0.587 18.509 19.000 0.159 0.000 0.814 168 A HN 0.510 nan 8.150 nan 0.000 0.444 169 I N -0.138 120.437 120.570 0.009 0.000 2.285 169 I HA -0.325 3.845 4.170 -0.000 0.000 0.253 169 I C 2.225 178.306 176.117 -0.060 0.000 1.104 169 I CA 1.628 62.922 61.300 -0.009 0.000 1.372 169 I CB -0.366 37.627 38.000 -0.012 0.000 1.057 169 I HN 0.356 nan 8.210 nan 0.000 0.431 170 G N 0.016 108.710 108.800 -0.177 0.000 2.476 170 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.218 170 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.218 170 G C 1.215 175.989 174.900 -0.210 0.000 1.164 170 G CA 1.166 46.109 45.100 -0.261 0.000 0.768 170 G HN 0.498 nan 8.290 nan 0.000 0.560 171 Y N 1.143 121.432 120.300 -0.017 0.000 2.497 171 Y HA 0.084 4.634 4.550 -0.000 0.000 0.292 171 Y C 2.688 178.582 175.900 -0.010 0.000 1.137 171 Y CA 0.889 58.978 58.100 -0.018 0.000 1.285 171 Y CB -0.201 38.246 38.460 -0.021 0.000 0.991 171 Y HN 0.340 nan 8.280 nan 0.000 0.556 172 E N -0.126 120.141 120.200 0.112 0.000 2.072 172 E HA -0.144 4.206 4.350 -0.000 0.000 0.190 172 E C 0.701 177.327 176.600 0.044 0.000 0.982 172 E CA 0.511 56.953 56.400 0.070 0.000 0.803 172 E CB -0.133 29.595 29.700 0.047 0.000 0.755 172 E HN 0.306 nan 8.360 nan 0.000 0.453 173 D N 0.855 121.270 120.400 0.025 0.000 2.583 173 D HA -0.073 4.567 4.640 -0.000 0.000 0.232 173 D C -1.744 174.574 176.300 0.029 0.000 1.128 173 D CA -0.974 53.037 54.000 0.019 0.000 0.859 173 D CB 1.060 41.864 40.800 0.007 0.000 1.169 173 D HN -0.128 nan 8.370 nan 0.000 0.481 174 P HA -0.083 nan 4.420 nan 0.000 0.219 174 P C 0.970 178.289 177.300 0.032 0.000 1.146 174 P CA 1.034 64.151 63.100 0.028 0.000 0.808 174 P CB 0.200 31.913 31.700 0.023 0.000 0.779 175 R N -1.031 119.487 120.500 0.031 0.000 2.307 175 R HA 0.075 4.415 4.340 -0.000 0.000 0.199 175 R C 0.347 176.673 176.300 0.043 0.000 1.000 175 R CA 0.104 56.226 56.100 0.036 0.000 1.023 175 R CB -0.285 30.036 30.300 0.035 0.000 0.908 175 R HN 0.118 nan 8.270 nan 0.000 0.473 176 V N 1.691 121.630 119.914 0.042 0.000 2.834 176 V HA 0.075 4.195 4.120 -0.000 0.000 0.301 176 V C -0.030 176.100 176.094 0.059 0.000 1.066 176 V CA -0.557 61.772 62.300 0.049 0.000 1.052 176 V CB 1.422 33.277 31.823 0.053 0.000 1.021 176 V HN 0.192 nan 8.190 nan 0.000 0.480 177 N N 2.993 121.731 118.700 0.063 0.000 2.675 177 N HA 0.186 4.926 4.740 -0.000 0.000 0.254 177 N C -1.002 174.539 175.510 0.052 0.000 1.224 177 N CA -0.577 52.513 53.050 0.066 0.000 0.777 177 N CB 0.882 39.422 38.487 0.088 0.000 1.256 177 N HN 0.547 nan 8.380 nan 0.000 0.531 178 L N 3.807 125.060 121.223 0.050 0.000 2.699 178 L HA 0.271 4.611 4.340 -0.000 0.000 0.283 178 L C -0.999 175.872 176.870 0.002 0.000 1.166 178 L CA 0.218 55.076 54.840 0.029 0.000 1.043 178 L CB -0.212 41.861 42.059 0.023 0.000 1.369 178 L HN 0.293 nan 8.230 nan 0.000 0.462 179 V N 7.483 127.385 119.914 -0.020 0.000 2.299 179 V HA 0.211 4.331 4.120 -0.000 0.000 0.255 179 V C 0.843 176.915 176.094 -0.037 0.000 1.100 179 V CA -0.414 61.889 62.300 0.005 0.000 0.938 179 V CB -0.003 31.854 31.823 0.057 0.000 1.139 179 V HN 0.555 nan 8.190 nan 0.000 0.490 180 I N 4.632 125.186 120.570 -0.025 0.000 2.517 180 I HA 0.515 4.685 4.170 -0.000 0.000 0.285 180 I C 0.927 177.030 176.117 -0.023 0.000 1.106 180 I CA 0.819 62.090 61.300 -0.048 0.000 1.402 180 I CB 0.636 38.605 38.000 -0.052 0.000 1.399 180 I HN 0.780 nan 8.210 nan 0.000 0.535 181 G N 4.535 113.302 108.800 -0.056 0.000 2.351 181 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.472 181 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.472 181 G C -0.838 174.058 174.900 -0.007 0.000 1.570 181 G CA -1.112 43.975 45.100 -0.022 0.000 0.921 181 G HN 0.749 nan 8.290 nan 0.000 0.674 182 D N -0.194 120.201 120.400 -0.008 0.000 3.883 182 D HA 0.208 4.847 4.640 -0.000 0.000 0.188 182 D C 1.538 177.888 176.300 0.082 0.000 1.056 182 D CA 2.330 56.343 54.000 0.021 0.000 0.706 182 D CB 0.266 41.104 40.800 0.064 0.000 1.163 182 D HN 1.000 nan 8.370 nan 0.000 0.585 183 G N 2.288 111.122 108.800 0.056 0.000 2.719 183 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.211 183 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.211 183 G C 1.629 176.681 174.900 0.253 0.000 1.140 183 G CA 0.325 45.509 45.100 0.139 0.000 0.790 183 G HN 0.686 nan 8.290 nan 0.000 0.529 184 V N -0.543 119.474 119.914 0.172 0.000 2.469 184 V HA -0.033 4.087 4.120 -0.000 0.000 0.251 184 V C 2.633 178.881 176.094 0.257 0.000 1.064 184 V CA 2.331 64.787 62.300 0.260 0.000 1.066 184 V CB -0.714 31.154 31.823 0.075 0.000 0.667 184 V HN 0.308 nan 8.190 nan 0.000 0.461 185 A N -0.927 122.008 122.820 0.192 0.000 2.081 185 A HA 0.140 4.460 4.320 -0.000 0.000 0.214 185 A C 1.948 179.633 177.584 0.167 0.000 1.158 185 A CA 0.951 53.079 52.037 0.151 0.000 0.724 185 A CB -0.704 18.364 19.000 0.113 0.000 0.826 185 A HN 0.632 nan 8.150 nan 0.000 0.463 186 F N 0.952 120.951 119.950 0.081 0.000 2.095 186 F HA -0.197 4.329 4.527 -0.000 0.000 0.298 186 F C 1.800 177.654 175.800 0.089 0.000 1.104 186 F CA 1.895 59.942 58.000 0.078 0.000 1.232 186 F CB -0.169 38.875 39.000 0.073 0.000 0.987 186 F HN 0.155 nan 8.300 nan 0.000 0.475 187 L N -0.037 121.364 121.223 0.296 0.000 2.201 187 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 187 L C 2.339 179.241 176.870 0.052 0.000 1.105 187 L CA 1.244 56.188 54.840 0.173 0.000 0.775 187 L CB -0.647 41.490 42.059 0.130 0.000 0.913 187 L HN 0.088 nan 8.230 nan 0.000 0.440 188 K N 0.069 120.500 120.400 0.052 0.000 2.147 188 K HA -0.094 4.226 4.320 -0.000 0.000 0.205 188 K C 1.324 177.907 176.600 -0.029 0.000 1.049 188 K CA 1.042 57.341 56.287 0.020 0.000 0.936 188 K CB -0.080 32.444 32.500 0.039 0.000 0.722 188 K HN 0.385 nan 8.250 nan 0.000 0.446 189 N N 0.343 118.991 118.700 -0.087 0.000 2.336 189 N HA 0.044 4.784 4.740 -0.000 0.000 0.189 189 N C -0.098 175.305 175.510 -0.180 0.000 1.113 189 N CA 0.086 53.056 53.050 -0.135 0.000 0.858 189 N CB 0.539 38.921 38.487 -0.174 0.000 0.970 189 N HN 0.051 nan 8.380 nan 0.000 0.471 190 A N 0.840 123.565 122.820 -0.158 0.000 2.388 190 A HA 0.618 4.937 4.320 -0.000 0.000 0.257 190 A C 0.474 178.025 177.584 -0.056 0.000 1.095 190 A CA -0.511 51.461 52.037 -0.109 0.000 0.791 190 A CB 0.368 19.392 19.000 0.041 0.000 1.029 190 A HN 0.230 nan 8.150 nan 0.000 0.489 191 A N 1.746 124.522 122.820 -0.073 0.000 2.462 191 A HA 0.392 4.712 4.320 -0.000 0.000 0.243 191 A C 0.563 178.127 177.584 -0.034 0.000 1.076 191 A CA -0.086 51.915 52.037 -0.061 0.000 0.773 191 A CB -0.074 18.876 19.000 -0.083 0.000 1.010 191 A HN 0.929 nan 8.150 nan 0.000 0.493 192 E N 1.321 121.509 120.200 -0.020 0.000 2.437 192 E HA 0.283 4.633 4.350 -0.000 0.000 0.263 192 E C 1.232 177.829 176.600 -0.005 0.000 1.030 192 E CA 0.752 57.151 56.400 -0.002 0.000 0.934 192 E CB 0.143 29.841 29.700 -0.003 0.000 0.943 192 E HN 1.425 nan 8.360 nan 0.000 0.444 193 G N 2.768 111.580 108.800 0.019 0.000 2.416 193 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.301 193 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.301 193 G C 0.561 175.452 174.900 -0.015 0.000 0.985 193 G CA 0.997 46.109 45.100 0.019 0.000 0.934 193 G HN 0.595 nan 8.290 nan 0.000 0.513 194 S N -2.133 113.537 115.700 -0.051 0.000 2.556 194 S HA 0.484 4.954 4.470 -0.000 0.000 0.216 194 S C 0.364 174.775 174.600 -0.315 0.000 0.970 194 S CA -0.157 57.926 58.200 -0.195 0.000 0.912 194 S CB 0.483 63.508 63.200 -0.291 0.000 0.790 194 S HN 0.401 nan 8.310 nan 0.000 0.504 195 Y N 1.167 121.487 120.300 0.033 0.000 2.499 195 Y HA 0.487 5.037 4.550 -0.000 0.000 0.347 195 Y C 0.522 176.436 175.900 0.023 0.000 0.987 195 Y CA -1.461 56.659 58.100 0.034 0.000 1.044 195 Y CB 1.531 40.021 38.460 0.050 0.000 1.245 195 Y HN -0.023 nan 8.280 nan 0.000 0.461 196 D N 1.167 121.694 120.400 0.211 0.000 2.271 196 D HA 0.272 4.912 4.640 -0.000 0.000 0.206 196 D C 0.021 176.369 176.300 0.081 0.000 0.967 196 D CA 0.803 54.866 54.000 0.104 0.000 0.867 196 D CB 0.637 41.475 40.800 0.063 0.000 0.960 196 D HN 0.464 nan 8.370 nan 0.000 0.509 197 A N 0.057 122.925 122.820 0.080 0.000 2.604 197 A HA 0.559 4.879 4.320 -0.000 0.000 0.295 197 A C -1.430 176.112 177.584 -0.069 0.000 1.067 197 A CA -0.522 51.517 52.037 0.004 0.000 0.683 197 A CB 1.866 20.844 19.000 -0.036 0.000 1.281 197 A HN -0.108 nan 8.150 nan 0.000 0.407 198 V N 1.924 121.787 119.914 -0.084 0.000 2.531 198 V HA 0.503 4.623 4.120 -0.000 0.000 0.301 198 V C -0.780 175.249 176.094 -0.108 0.000 1.034 198 V CA -0.187 62.036 62.300 -0.129 0.000 0.865 198 V CB 1.606 33.379 31.823 -0.083 0.000 0.995 198 V HN 0.704 nan 8.190 nan 0.000 0.424 199 I N 4.891 125.386 120.570 -0.125 0.000 2.382 199 I HA 0.389 4.559 4.170 -0.000 0.000 0.286 199 I C -0.450 175.631 176.117 -0.060 0.000 1.002 199 I CA -0.777 60.452 61.300 -0.119 0.000 1.135 199 I CB 2.061 39.957 38.000 -0.172 0.000 1.288 199 I HN 0.280 nan 8.210 nan 0.000 0.448 200 V N 4.745 124.657 119.914 -0.004 0.000 2.258 200 V HA 0.075 4.195 4.120 -0.000 0.000 0.258 200 V C 0.184 176.308 176.094 0.050 0.000 1.121 200 V CA -0.317 62.007 62.300 0.040 0.000 0.942 200 V CB 0.586 32.465 31.823 0.093 0.000 1.170 200 V HN 0.658 nan 8.190 nan 0.000 0.487 201 D N 3.548 123.975 120.400 0.044 0.000 2.688 201 D HA 0.133 4.773 4.640 -0.000 0.000 0.228 201 D C 1.002 177.361 176.300 0.097 0.000 1.116 201 D CA 0.093 54.170 54.000 0.128 0.000 1.023 201 D CB 0.140 40.998 40.800 0.097 0.000 1.100 201 D HN 0.644 nan 8.370 nan 0.000 0.487 202 S N -0.133 115.620 115.700 0.089 0.000 2.671 202 S HA 0.622 5.092 4.470 -0.000 0.000 0.272 202 S C 0.605 175.254 174.600 0.082 0.000 1.174 202 S CA -0.805 57.426 58.200 0.052 0.000 1.004 202 S CB 1.394 64.598 63.200 0.007 0.000 1.077 202 S HN 0.152 nan 8.310 nan 0.000 0.553 203 S N -0.056 115.691 115.700 0.078 0.000 2.618 203 S HA 0.461 4.931 4.470 -0.000 0.000 0.284 203 S C -0.891 173.765 174.600 0.092 0.000 1.102 203 S CA -0.735 57.490 58.200 0.043 0.000 0.984 203 S CB -0.182 63.031 63.200 0.023 0.000 1.280 203 S HN 0.784 nan 8.310 nan 0.000 0.525 204 D N 2.798 123.218 120.400 0.033 0.000 2.382 204 D HA 0.210 4.850 4.640 -0.000 0.000 0.245 204 D C -1.794 174.453 176.300 -0.088 0.000 1.120 204 D CA -1.157 52.836 54.000 -0.012 0.000 0.890 204 D CB 0.402 41.209 40.800 0.012 0.000 1.201 204 D HN 0.152 nan 8.370 nan 0.000 0.433 205 P HA -0.067 nan 4.420 nan 0.000 0.299 205 P C 0.446 177.590 177.300 -0.261 0.000 1.515 205 P CA 0.245 63.050 63.100 -0.492 0.000 0.770 205 P CB 0.094 31.154 31.700 -1.068 0.000 1.614 206 I N -0.487 119.991 120.570 -0.154 0.000 2.899 206 I HA 0.275 4.445 4.170 -0.000 0.000 0.257 206 I C 1.472 177.548 176.117 -0.068 0.000 1.115 206 I CA 0.583 61.815 61.300 -0.113 0.000 1.451 206 I CB -0.631 37.303 38.000 -0.111 0.000 1.251 206 I HN -0.066 nan 8.210 nan 0.000 0.456 207 G N 0.668 109.444 108.800 -0.041 0.000 2.479 207 G HA2 0.108 4.068 3.960 -0.000 0.000 0.275 207 G HA3 0.108 4.068 3.960 -0.000 0.000 0.275 207 G C -1.626 173.269 174.900 -0.008 0.000 1.421 207 G CA 0.084 45.177 45.100 -0.012 0.000 1.059 207 G HN 0.215 nan 8.290 nan 0.000 0.535 208 P HA 0.029 nan 4.420 nan 0.000 0.225 208 P C 1.682 178.979 177.300 -0.006 0.000 1.148 208 P CA 1.390 64.496 63.100 0.011 0.000 0.779 208 P CB 0.111 31.835 31.700 0.040 0.000 0.780 209 A N 0.195 123.015 122.820 0.001 0.000 2.172 209 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 209 A C 2.146 179.779 177.584 0.082 0.000 1.154 209 A CA 1.076 53.117 52.037 0.007 0.000 0.701 209 A CB -1.097 17.932 19.000 0.048 0.000 0.789 209 A HN 0.142 nan 8.150 nan 0.000 0.465 210 K N 0.370 120.789 120.400 0.031 0.000 2.286 210 K HA -0.225 4.095 4.320 -0.000 0.000 0.203 210 K C 1.447 178.106 176.600 0.098 0.000 1.045 210 K CA 1.764 58.055 56.287 0.008 0.000 0.935 210 K CB -0.158 32.302 32.500 -0.065 0.000 0.737 210 K HN 0.693 nan 8.250 nan 0.000 0.460 211 E N 0.489 120.702 120.200 0.022 0.000 2.152 211 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 211 E C 1.752 178.259 176.600 -0.155 0.000 0.983 211 E CA 0.705 57.086 56.400 -0.032 0.000 0.818 211 E CB -0.045 29.614 29.700 -0.068 0.000 0.758 211 E HN 0.321 nan 8.360 nan 0.000 0.467 212 L N 0.217 121.247 121.223 -0.322 0.000 2.651 212 L HA -0.123 4.217 4.340 -0.000 0.000 0.236 212 L C 1.093 177.576 176.870 -0.645 0.000 1.173 212 L CA 0.651 54.947 54.840 -0.906 0.000 0.843 212 L CB -0.172 41.393 42.059 -0.824 0.000 0.964 212 L HN 0.126 nan 8.230 nan 0.000 0.454 213 F N -1.671 118.136 119.950 -0.238 0.000 2.706 213 F HA 0.161 4.688 4.527 -0.000 0.000 0.308 213 F C 1.346 177.196 175.800 0.083 0.000 1.095 213 F CA -0.506 57.485 58.000 -0.015 0.000 1.244 213 F CB 0.221 39.270 39.000 0.081 0.000 1.063 213 F HN -0.093 nan 8.300 nan 0.000 0.582 214 E N 0.947 121.230 120.200 0.139 0.000 2.374 214 E HA 0.088 4.438 4.350 -0.000 0.000 0.260 214 E C 0.909 177.634 176.600 0.208 0.000 1.101 214 E CA -0.109 56.393 56.400 0.170 0.000 0.907 214 E CB 0.935 30.700 29.700 0.107 0.000 1.014 214 E HN 0.188 nan 8.360 nan 0.000 0.427 215 K N 1.363 121.913 120.400 0.251 0.000 2.063 215 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 215 K C -0.871 175.832 176.600 0.172 0.000 1.048 215 K CA 1.512 57.957 56.287 0.263 0.000 0.928 215 K CB -0.805 31.795 32.500 0.166 0.000 0.713 215 K HN 0.277 nan 8.250 nan 0.000 0.442 216 P HA -0.189 nan 4.420 nan 0.000 0.215 216 P C 1.093 178.449 177.300 0.093 0.000 1.153 216 P CA 1.031 64.183 63.100 0.088 0.000 0.853 216 P CB 0.016 31.767 31.700 0.085 0.000 0.788 217 F N -0.721 119.189 119.950 -0.067 0.000 2.134 217 F HA -0.158 4.369 4.527 -0.000 0.000 0.299 217 F C 1.853 177.606 175.800 -0.078 0.000 1.097 217 F CA 1.402 59.325 58.000 -0.128 0.000 1.264 217 F CB -0.894 37.936 39.000 -0.282 0.000 1.001 217 F HN -0.224 nan 8.300 nan 0.000 0.479 218 F N 0.610 120.531 119.950 -0.048 0.000 2.234 218 F HA -0.133 4.394 4.527 -0.000 0.000 0.299 218 F C 2.565 178.161 175.800 -0.340 0.000 1.087 218 F CA 1.409 59.322 58.000 -0.146 0.000 1.340 218 F CB -1.279 37.737 39.000 0.027 0.000 1.031 218 F HN 0.098 nan 8.300 nan 0.000 0.500 219 Q N -0.087 119.666 119.800 -0.078 0.000 2.167 219 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 219 Q C 2.362 178.296 176.000 -0.109 0.000 0.970 219 Q CA 1.850 57.568 55.803 -0.143 0.000 0.855 219 Q CB -0.510 28.187 28.738 -0.068 0.000 0.911 219 Q HN 0.202 nan 8.270 nan 0.000 0.438 220 S N -1.580 114.060 115.700 -0.101 0.000 2.414 220 S HA -0.024 4.446 4.470 -0.000 0.000 0.227 220 S C 1.681 176.242 174.600 -0.064 0.000 1.022 220 S CA 0.891 59.046 58.200 -0.074 0.000 0.958 220 S CB -0.114 63.047 63.200 -0.065 0.000 0.797 220 S HN 0.293 nan 8.310 nan 0.000 0.493 221 V N 2.109 121.956 119.914 -0.112 0.000 2.358 221 V HA -0.073 4.047 4.120 -0.000 0.000 0.246 221 V C 2.878 179.079 176.094 0.178 0.000 1.047 221 V CA 1.647 63.961 62.300 0.023 0.000 1.035 221 V CB -1.352 30.548 31.823 0.129 0.000 0.658 221 V HN 0.574 nan 8.190 nan 0.000 0.452 222 A N 1.548 124.460 122.820 0.154 0.000 1.908 222 A HA -0.254 4.065 4.320 -0.000 0.000 0.218 222 A C 2.371 180.005 177.584 0.083 0.000 1.181 222 A CA 2.196 54.316 52.037 0.139 0.000 0.627 222 A CB -0.528 18.359 19.000 -0.189 0.000 0.818 222 A HN 0.705 nan 8.150 nan 0.000 0.445 223 R N -0.841 119.677 120.500 0.030 0.000 2.193 223 R HA 0.265 4.605 4.340 -0.000 0.000 0.213 223 R C 1.932 178.267 176.300 0.058 0.000 1.055 223 R CA 1.157 57.275 56.100 0.030 0.000 0.995 223 R CB -0.431 29.872 30.300 0.005 0.000 0.893 223 R HN 0.295 nan 8.270 nan 0.000 0.459 224 A N 1.633 124.507 122.820 0.089 0.000 2.067 224 A HA 0.203 4.523 4.320 -0.000 0.000 0.217 224 A C 1.076 178.776 177.584 0.192 0.000 1.156 224 A CA 0.236 52.362 52.037 0.149 0.000 0.683 224 A CB -0.065 19.056 19.000 0.202 0.000 0.808 224 A HN 0.194 nan 8.150 nan 0.000 0.455 225 L N 0.529 121.852 121.223 0.167 0.000 2.379 225 L HA 0.340 4.680 4.340 -0.000 0.000 0.269 225 L C 0.873 177.808 176.870 0.107 0.000 1.084 225 L CA -0.998 53.940 54.840 0.164 0.000 0.802 225 L CB 0.998 43.156 42.059 0.165 0.000 1.175 225 L HN 0.484 nan 8.230 nan 0.000 0.448 226 R N 1.513 122.066 120.500 0.088 0.000 2.707 226 R HA 0.335 4.675 4.340 -0.000 0.000 0.270 226 R C -2.570 173.763 176.300 0.054 0.000 1.083 226 R CA -1.509 54.622 56.100 0.052 0.000 1.182 226 R CB -0.530 29.793 30.300 0.038 0.000 1.084 226 R HN 0.216 nan 8.270 nan 0.000 0.528 227 P HA 0.075 nan 4.420 nan 0.000 0.267 227 P C 0.145 177.464 177.300 0.031 0.000 1.205 227 P CA 1.153 64.275 63.100 0.038 0.000 0.765 227 P CB 1.036 32.750 31.700 0.023 0.000 0.828 228 G N 2.194 111.017 108.800 0.038 0.000 2.175 228 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.244 228 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.244 228 G C 0.596 175.505 174.900 0.016 0.000 0.982 228 G CA -0.324 44.783 45.100 0.012 0.000 0.641 228 G HN 0.858 nan 8.290 nan 0.000 0.527 229 G N -0.473 108.359 108.800 0.054 0.000 2.491 229 G HA2 0.633 4.593 3.960 -0.000 0.000 0.242 229 G HA3 0.633 4.593 3.960 -0.000 0.000 0.242 229 G C 0.407 175.345 174.900 0.063 0.000 1.266 229 G CA 0.508 45.646 45.100 0.064 0.000 0.844 229 G HN 1.630 nan 8.290 nan 0.000 0.571 230 V N -0.130 119.819 119.914 0.059 0.000 2.667 230 V HA 0.834 4.954 4.120 -0.000 0.000 0.308 230 V C -0.256 175.835 176.094 -0.004 0.000 1.048 230 V CA -0.956 61.404 62.300 0.099 0.000 0.928 230 V CB 1.704 33.670 31.823 0.238 0.000 1.004 230 V HN 0.575 nan 8.190 nan 0.000 0.444 231 V N 2.496 122.336 119.914 -0.123 0.000 2.735 231 V HA 0.634 4.754 4.120 -0.000 0.000 0.310 231 V C -0.399 175.562 176.094 -0.221 0.000 1.061 231 V CA -0.384 61.795 62.300 -0.202 0.000 0.913 231 V CB 1.701 33.292 31.823 -0.385 0.000 1.005 231 V HN 1.258 nan 8.190 nan 0.000 0.428 232 C N 4.175 123.377 119.300 -0.163 0.000 2.432 232 C HA 0.820 5.280 4.460 -0.000 0.000 0.334 232 C C 0.103 175.049 174.990 -0.073 0.000 1.155 232 C CA 0.071 58.976 59.018 -0.190 0.000 1.335 232 C CB 0.372 27.944 27.740 -0.281 0.000 1.964 232 C HN 1.123 nan 8.230 nan 0.000 0.444 233 T N 2.898 117.471 114.554 0.032 0.000 2.863 233 T HA 0.402 4.752 4.350 -0.000 0.000 0.285 233 T C -0.528 174.334 174.700 0.271 0.000 1.009 233 T CA -0.412 61.766 62.100 0.129 0.000 0.989 233 T CB 1.639 70.600 68.868 0.155 0.000 1.004 233 T HN 0.826 nan 8.240 nan 0.000 0.455 234 Q N 1.560 121.535 119.800 0.291 0.000 2.247 234 Q HA 0.296 4.636 4.340 -0.000 0.000 0.288 234 Q C -0.441 175.712 176.000 0.255 0.000 1.079 234 Q CA 0.078 56.088 55.803 0.345 0.000 0.932 234 Q CB 0.468 29.422 28.738 0.361 0.000 1.133 234 Q HN 0.945 nan 8.270 nan 0.000 0.377 235 A N 5.153 128.085 122.820 0.187 0.000 3.248 235 A HA 0.403 4.723 4.320 -0.000 0.000 0.315 235 A C -0.187 177.603 177.584 0.344 0.000 0.974 235 A CA -0.436 51.802 52.037 0.335 0.000 0.939 235 A CB 0.288 19.515 19.000 0.379 0.000 1.061 235 A HN 0.834 nan 8.150 nan 0.000 0.481 236 E N -0.065 120.300 120.200 0.275 0.000 5.149 236 E HA -0.210 4.140 4.350 -0.000 0.000 0.190 236 E C 0.363 177.195 176.600 0.386 0.000 1.519 236 E CA 1.374 57.946 56.400 0.287 0.000 2.592 236 E CB -0.515 29.311 29.700 0.210 0.000 2.074 236 E HN 0.869 nan 8.360 nan 0.000 0.425 237 S N -0.919 115.096 115.700 0.524 0.000 2.472 237 S HA 0.460 4.930 4.470 -0.000 0.000 0.303 237 S C 1.183 175.958 174.600 0.291 0.000 1.099 237 S CA -0.540 57.902 58.200 0.404 0.000 1.077 237 S CB 0.560 63.965 63.200 0.342 0.000 1.031 237 S HN 0.453 nan 8.310 nan 0.000 0.487 238 L N 3.195 124.563 121.223 0.242 0.000 2.265 238 L HA -0.019 4.321 4.340 -0.000 0.000 0.215 238 L C 1.396 178.310 176.870 0.074 0.000 1.117 238 L CA 1.140 56.008 54.840 0.046 0.000 0.782 238 L CB -0.275 41.642 42.059 -0.237 0.000 0.914 238 L HN 0.742 nan 8.230 nan 0.000 0.441 239 W N -0.472 120.924 121.300 0.161 0.000 2.584 239 W HA 0.022 4.682 4.660 -0.000 0.000 0.264 239 W C 1.856 178.298 176.519 -0.129 0.000 1.264 239 W CA 0.391 57.749 57.345 0.021 0.000 1.306 239 W CB 0.149 29.644 29.460 0.059 0.000 1.110 239 W HN 0.029 nan 8.180 nan 0.000 0.606 240 L N -1.984 119.208 121.223 -0.052 0.000 2.749 240 L HA 0.256 4.596 4.340 -0.000 0.000 0.242 240 L C 0.323 176.854 176.870 -0.564 0.000 1.103 240 L CA 0.124 54.725 54.840 -0.397 0.000 0.906 240 L CB -0.277 41.379 42.059 -0.672 0.000 1.228 240 L HN -0.113 nan 8.230 nan 0.000 0.517 244 I N 1.742 122.347 120.570 0.058 0.000 2.151 244 I HA -0.200 3.970 4.170 -0.000 0.000 0.243 244 I C 2.722 178.880 176.117 0.069 0.000 1.080 244 I CA 1.432 62.765 61.300 0.055 0.000 1.339 244 I CB -0.352 37.670 38.000 0.036 0.000 1.039 244 I HN 0.036 nan 8.210 nan 0.000 0.409 245 I N 0.448 121.050 120.570 0.053 0.000 2.315 245 I HA -0.322 3.848 4.170 -0.000 0.000 0.251 245 I C 2.567 178.663 176.117 -0.034 0.000 1.125 245 I CA 1.452 62.749 61.300 -0.005 0.000 1.392 245 I CB -0.373 37.515 38.000 -0.187 0.000 1.065 245 I HN 0.315 nan 8.210 nan 0.000 0.424 246 E N 0.704 120.886 120.200 -0.030 0.000 2.106 246 E HA -0.220 4.130 4.350 -0.000 0.000 0.192 246 E C 1.600 178.216 176.600 0.026 0.000 0.984 246 E CA 1.189 57.576 56.400 -0.022 0.000 0.806 246 E CB 0.147 29.834 29.700 -0.021 0.000 0.750 246 E HN 0.450 nan 8.360 nan 0.000 0.458 247 D N 0.396 120.829 120.400 0.054 0.000 2.144 247 D HA -0.130 4.510 4.640 -0.000 0.000 0.200 247 D C 2.038 178.419 176.300 0.134 0.000 0.978 247 D CA 0.805 54.856 54.000 0.085 0.000 0.833 247 D CB -0.126 40.727 40.800 0.089 0.000 0.961 247 D HN 0.305 nan 8.370 nan 0.000 0.470 248 I N 0.664 121.337 120.570 0.171 0.000 2.226 248 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 248 I C 2.452 178.655 176.117 0.143 0.000 1.100 248 I CA 0.584 62.036 61.300 0.254 0.000 1.374 248 I CB -0.166 38.037 38.000 0.339 0.000 1.057 248 I HN -0.126 nan 8.210 nan 0.000 0.413 249 V N 0.231 120.200 119.914 0.091 0.000 2.358 249 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 249 V C 2.544 178.665 176.094 0.044 0.000 1.047 249 V CA 2.037 64.369 62.300 0.052 0.000 1.035 249 V CB -0.451 31.383 31.823 0.019 0.000 0.658 249 V HN 0.376 nan 8.190 nan 0.000 0.452 250 S N 0.828 116.559 115.700 0.052 0.000 2.359 250 S HA -0.223 4.247 4.470 -0.000 0.000 0.224 250 S C 1.866 176.501 174.600 0.059 0.000 1.035 250 S CA 1.738 59.968 58.200 0.051 0.000 1.018 250 S CB -0.518 62.714 63.200 0.054 0.000 0.876 250 S HN 0.623 nan 8.310 nan 0.000 0.448 251 N N 0.993 119.745 118.700 0.086 0.000 2.149 251 N HA -0.063 4.677 4.740 -0.000 0.000 0.188 251 N C 1.708 177.232 175.510 0.024 0.000 1.019 251 N CA 1.107 54.218 53.050 0.101 0.000 0.857 251 N CB -0.802 37.828 38.487 0.239 0.000 0.997 251 N HN 0.406 nan 8.380 nan 0.000 0.426 252 C N 0.486 119.768 119.300 -0.031 0.000 2.464 252 C HA 0.118 4.578 4.460 -0.000 0.000 0.278 252 C C 2.365 177.431 174.990 0.127 0.000 1.375 252 C CA -0.163 58.892 59.018 0.061 0.000 1.761 252 C CB -0.798 26.924 27.740 -0.030 0.000 1.944 252 C HN 0.423 nan 8.230 nan 0.000 0.509 253 R N 0.676 121.217 120.500 0.068 0.000 2.328 253 R HA -0.051 4.289 4.340 -0.000 0.000 0.207 253 R C 1.759 178.089 176.300 0.049 0.000 1.056 253 R CA 0.843 56.983 56.100 0.066 0.000 1.016 253 R CB -0.054 30.275 30.300 0.049 0.000 0.872 253 R HN 0.691 nan 8.270 nan 0.000 0.471 254 E N -0.252 119.964 120.200 0.027 0.000 2.192 254 E HA 0.042 4.392 4.350 -0.000 0.000 0.196 254 E C 1.826 178.394 176.600 -0.055 0.000 0.922 254 E CA -0.080 56.320 56.400 -0.000 0.000 0.924 254 E CB 0.267 29.971 29.700 0.008 0.000 0.911 254 E HN 0.044 nan 8.360 nan 0.000 0.478 255 I N 1.277 121.765 120.570 -0.136 0.000 2.099 255 I HA -0.165 4.005 4.170 -0.000 0.000 0.239 255 I C 0.949 176.811 176.117 -0.424 0.000 1.066 255 I CA 1.343 62.432 61.300 -0.350 0.000 1.324 255 I CB -0.748 36.883 38.000 -0.615 0.000 1.037 255 I HN -0.068 nan 8.210 nan 0.000 0.401 256 F N 0.938 120.880 119.950 -0.014 0.000 2.427 256 F HA 0.202 4.729 4.527 -0.000 0.000 0.352 256 F C 1.320 177.124 175.800 0.007 0.000 1.100 256 F CA -0.222 57.776 58.000 -0.004 0.000 1.191 256 F CB 0.439 39.426 39.000 -0.021 0.000 1.128 256 F HN -0.146 nan 8.300 nan 0.000 0.533 257 K N 1.545 122.043 120.400 0.164 0.000 2.358 257 K HA 0.305 4.625 4.320 -0.000 0.000 0.200 257 K C 0.801 177.462 176.600 0.101 0.000 1.030 257 K CA 0.104 56.451 56.287 0.100 0.000 1.097 257 K CB 0.085 32.619 32.500 0.056 0.000 0.862 257 K HN 0.726 nan 8.250 nan 0.000 0.534 258 G N -0.254 108.627 108.800 0.136 0.000 2.735 258 G HA2 0.150 4.110 3.960 -0.000 0.000 0.192 258 G HA3 0.150 4.110 3.960 -0.000 0.000 0.192 258 G C -0.667 174.294 174.900 0.102 0.000 1.547 258 G CA -0.173 44.985 45.100 0.096 0.000 1.080 258 G HN 0.315 nan 8.290 nan 0.000 0.569 259 S N -1.235 114.526 115.700 0.101 0.000 2.562 259 S HA 0.582 5.052 4.470 -0.000 0.000 0.275 259 S C -0.557 174.180 174.600 0.229 0.000 1.281 259 S CA -0.669 57.611 58.200 0.134 0.000 1.045 259 S CB 1.770 65.024 63.200 0.090 0.000 0.962 259 S HN 0.437 nan 8.310 nan 0.000 0.503 260 V N 3.269 123.284 119.914 0.168 0.000 2.555 260 V HA 0.596 4.716 4.120 -0.000 0.000 0.302 260 V C -0.426 175.746 176.094 0.130 0.000 1.038 260 V CA -0.742 61.631 62.300 0.122 0.000 0.887 260 V CB 1.458 33.333 31.823 0.086 0.000 0.991 260 V HN 0.977 nan 8.190 nan 0.000 0.434 261 N N 2.199 120.950 118.700 0.086 0.000 2.367 261 N HA 0.311 5.051 4.740 -0.000 0.000 0.278 261 N C -1.907 173.715 175.510 0.187 0.000 1.117 261 N CA -0.500 52.662 53.050 0.186 0.000 0.867 261 N CB 2.823 41.473 38.487 0.271 0.000 1.649 261 N HN 0.723 nan 8.380 nan 0.000 0.479 262 Y N 1.576 121.943 120.300 0.112 0.000 2.342 262 Y HA 0.626 5.176 4.550 -0.000 0.000 0.338 262 Y C -0.621 175.249 175.900 -0.050 0.000 0.965 262 Y CA -0.528 57.580 58.100 0.014 0.000 1.159 262 Y CB 0.679 39.121 38.460 -0.031 0.000 1.157 262 Y HN 0.629 nan 8.280 nan 0.000 0.486 263 A N 6.546 128.999 122.820 -0.611 0.000 2.330 263 A HA 0.834 5.154 4.320 -0.000 0.000 0.329 263 A C -1.617 175.714 177.584 -0.421 0.000 1.135 263 A CA -0.562 51.040 52.037 -0.725 0.000 0.817 263 A CB 1.020 19.248 19.000 -1.286 0.000 1.269 263 A HN 0.841 nan 8.150 nan 0.000 0.469 264 W N 0.075 121.126 121.300 -0.414 0.000 3.083 264 W HA 0.797 5.457 4.660 -0.000 0.000 0.333 264 W C -1.354 175.105 176.519 -0.100 0.000 1.217 264 W CA -0.867 56.322 57.345 -0.260 0.000 1.170 264 W CB 0.664 30.054 29.460 -0.117 0.000 1.437 264 W HN 0.952 nan 8.180 nan 0.000 0.557 265 T N 0.950 115.427 114.554 -0.128 0.000 2.889 265 T HA 0.363 4.713 4.350 -0.000 0.000 0.315 265 T C -1.059 173.520 174.700 -0.202 0.000 1.291 265 T CA -0.310 61.678 62.100 -0.187 0.000 1.028 265 T CB 1.444 70.300 68.868 -0.021 0.000 1.235 265 T HN 0.713 nan 8.240 nan 0.000 0.491 266 S N 2.136 117.750 115.700 -0.144 0.000 2.516 266 S HA 0.474 4.944 4.470 -0.000 0.000 0.282 266 S C -0.491 174.034 174.600 -0.125 0.000 1.286 266 S CA -0.218 57.928 58.200 -0.090 0.000 1.066 266 S CB -0.258 62.962 63.200 0.034 0.000 0.884 266 S HN 0.579 nan 8.310 nan 0.000 0.491 267 V N 9.026 128.866 119.914 -0.122 0.000 2.538 267 V HA 0.258 4.378 4.120 -0.000 0.000 0.265 267 V C -1.731 174.251 176.094 -0.186 0.000 0.977 267 V CA -1.265 60.898 62.300 -0.227 0.000 0.852 267 V CB 1.211 32.821 31.823 -0.355 0.000 1.058 267 V HN 0.656 nan 8.190 nan 0.000 0.462 268 P HA -0.258 nan 4.420 nan 0.000 0.219 268 P C 1.655 178.808 177.300 -0.245 0.000 1.159 268 P CA 2.597 65.642 63.100 -0.091 0.000 0.944 268 P CB 0.016 31.727 31.700 0.017 0.000 0.792 269 T N -5.897 108.488 114.554 -0.281 0.000 3.163 269 T HA -0.049 4.301 4.350 -0.000 0.000 0.260 269 T C 0.335 174.949 174.700 -0.143 0.000 1.156 269 T CA 0.377 62.260 62.100 -0.362 0.000 1.072 269 T CB -0.721 68.012 68.868 -0.226 0.000 0.937 269 T HN -0.088 nan 8.240 nan 0.000 0.528 270 Y N 2.245 122.408 120.300 -0.228 0.000 2.387 270 Y HA 0.451 5.001 4.550 -0.000 0.000 0.330 270 Y C -2.321 173.548 175.900 -0.050 0.000 1.133 270 Y CA -4.161 53.844 58.100 -0.158 0.000 1.152 270 Y CB 0.933 39.310 38.460 -0.139 0.000 1.215 270 Y HN -0.038 nan 8.280 nan 0.000 0.466 271 P HA -0.043 nan 4.420 nan 0.000 0.265 271 P C 0.495 177.729 177.300 -0.111 0.000 1.193 271 P CA 1.413 64.302 63.100 -0.351 0.000 0.765 271 P CB 1.270 32.183 31.700 -1.312 0.000 0.823 272 S N 1.578 117.213 115.700 -0.108 0.000 2.154 272 S HA -0.187 4.283 4.470 -0.000 0.000 0.247 272 S C 1.326 175.939 174.600 0.022 0.000 1.170 272 S CA 1.725 59.895 58.200 -0.050 0.000 1.419 272 S CB -2.626 60.623 63.200 0.082 0.000 1.768 272 S HN 1.183 nan 8.310 nan 0.000 0.587 273 G N -0.346 108.521 108.800 0.111 0.000 2.195 273 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.246 273 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.246 273 G C 0.769 175.717 174.900 0.079 0.000 0.984 273 G CA 0.850 46.002 45.100 0.086 0.000 0.633 273 G HN 2.233 nan 8.290 nan 0.000 0.525 274 V N -2.433 117.579 119.914 0.164 0.000 3.158 274 V HA 0.968 5.088 4.120 -0.000 0.000 0.311 274 V C -0.415 175.808 176.094 0.215 0.000 1.181 274 V CA -1.320 61.077 62.300 0.162 0.000 1.054 274 V CB 2.185 34.179 31.823 0.286 0.000 1.085 274 V HN 0.769 nan 8.190 nan 0.000 0.446 275 I N 0.133 120.792 120.570 0.148 0.000 2.913 275 I HA 0.892 5.062 4.170 -0.000 0.000 0.302 275 I C 0.243 176.278 176.117 -0.135 0.000 1.246 275 I CA 0.192 61.536 61.300 0.074 0.000 1.010 275 I CB 2.138 40.204 38.000 0.109 0.000 1.259 275 I HN 1.171 nan 8.210 nan 0.000 0.434 276 G N 3.638 112.315 108.800 -0.206 0.000 2.489 276 G HA2 0.761 4.721 3.960 -0.000 0.000 0.327 276 G HA3 0.761 4.721 3.960 -0.000 0.000 0.327 276 G C -1.538 172.889 174.900 -0.789 0.000 1.189 276 G CA -0.221 44.611 45.100 -0.446 0.000 0.962 276 G HN 0.309 nan 8.290 nan 0.000 0.486 280 C N 1.600 120.623 119.300 -0.462 0.000 2.626 280 C HA 0.856 5.316 4.460 -0.000 0.000 0.310 280 C C 0.435 175.469 174.990 0.072 0.000 1.191 280 C CA -0.765 58.142 59.018 -0.185 0.000 1.517 280 C CB 2.017 29.317 27.740 -0.733 0.000 2.102 280 C HN 0.885 nan 8.230 nan 0.000 0.479 281 S N 0.775 116.587 115.700 0.187 0.000 2.600 281 S HA 0.872 5.342 4.470 -0.000 0.000 0.300 281 S C -0.431 174.263 174.600 0.157 0.000 1.087 281 S CA -0.392 57.880 58.200 0.120 0.000 0.965 281 S CB 1.491 64.694 63.200 0.005 0.000 1.089 281 S HN 0.918 nan 8.310 nan 0.000 0.496 282 T N -0.528 114.122 114.554 0.161 0.000 2.934 282 T HA 0.484 4.834 4.350 -0.000 0.000 0.283 282 T C -0.074 174.686 174.700 0.100 0.000 1.005 282 T CA -0.912 61.303 62.100 0.192 0.000 1.041 282 T CB 0.690 69.675 68.868 0.195 0.000 1.042 282 T HN 0.814 nan 8.240 nan 0.000 0.505 283 E N 0.957 121.206 120.200 0.083 0.000 2.529 283 E HA 0.401 4.751 4.350 -0.000 0.000 0.259 283 E C 0.538 177.158 176.600 0.033 0.000 0.966 283 E CA -0.045 56.383 56.400 0.047 0.000 0.937 283 E CB -0.155 29.568 29.700 0.038 0.000 0.923 283 E HN 1.179 nan 8.360 nan 0.000 0.468 284 G N 2.926 111.736 108.800 0.017 0.000 2.441 284 G HA2 0.114 4.074 3.960 -0.000 0.000 0.222 284 G HA3 0.114 4.074 3.960 -0.000 0.000 0.222 284 G C -2.727 172.169 174.900 -0.006 0.000 1.254 284 G CA -0.746 44.358 45.100 0.007 0.000 0.959 284 G HN 0.511 nan 8.290 nan 0.000 0.474 285 P HA 0.294 nan 4.420 nan 0.000 0.266 285 P C -0.729 176.544 177.300 -0.046 0.000 1.195 285 P CA -0.037 63.046 63.100 -0.028 0.000 0.768 285 P CB 0.381 32.063 31.700 -0.030 0.000 0.838 286 D N 1.011 121.380 120.400 -0.052 0.000 2.399 286 D HA 0.153 4.793 4.640 -0.000 0.000 0.241 286 D C -0.291 175.932 176.300 -0.129 0.000 1.133 286 D CA 0.359 54.315 54.000 -0.074 0.000 0.890 286 D CB 0.669 41.435 40.800 -0.057 0.000 1.201 286 D HN -0.043 nan 8.370 nan 0.000 0.432 287 V N 1.906 121.698 119.914 -0.203 0.000 2.525 287 V HA 0.126 4.246 4.120 -0.000 0.000 0.299 287 V C -0.218 175.625 176.094 -0.418 0.000 1.034 287 V CA -0.862 61.221 62.300 -0.362 0.000 0.863 287 V CB 2.069 33.543 31.823 -0.583 0.000 0.999 287 V HN 0.411 nan 8.190 nan 0.000 0.423 288 D N 3.580 123.789 120.400 -0.318 0.000 2.485 288 D HA 0.314 4.954 4.640 -0.000 0.000 0.221 288 D C 0.602 176.750 176.300 -0.254 0.000 1.112 288 D CA -0.383 53.483 54.000 -0.222 0.000 0.911 288 D CB 0.795 41.559 40.800 -0.060 0.000 1.019 288 D HN 0.347 nan 8.370 nan 0.000 0.516 289 F N 2.116 121.935 119.950 -0.217 0.000 2.269 289 F HA -0.062 4.465 4.527 -0.000 0.000 0.301 289 F C 2.254 177.744 175.800 -0.517 0.000 1.082 289 F CA 0.854 58.702 58.000 -0.255 0.000 1.360 289 F CB -0.018 38.801 39.000 -0.301 0.000 1.041 289 F HN 0.269 nan 8.300 nan 0.000 0.512 290 K N -0.842 119.211 120.400 -0.578 0.000 2.062 290 K HA -0.077 4.243 4.320 -0.000 0.000 0.205 290 K C -0.092 176.221 176.600 -0.477 0.000 1.051 290 K CA 1.112 56.998 56.287 -0.669 0.000 0.941 290 K CB -0.269 31.778 32.500 -0.754 0.000 0.719 290 K HN 0.290 nan 8.250 nan 0.000 0.440 291 H N 1.238 120.241 119.070 -0.112 0.000 2.683 291 H HA 0.183 4.739 4.556 -0.000 0.000 0.270 291 H C -2.451 172.769 175.328 -0.179 0.000 1.201 291 H CA -2.361 53.614 56.048 -0.122 0.000 1.277 291 H CB 0.455 30.167 29.762 -0.084 0.000 1.400 291 H HN 0.076 nan 8.280 nan 0.000 0.504 292 P HA -0.116 nan 4.420 nan 0.000 0.262 292 P C 0.781 178.031 177.300 -0.083 0.000 1.182 292 P CA 0.155 63.095 63.100 -0.267 0.000 0.761 292 P CB 1.549 32.937 31.700 -0.520 0.000 0.795 293 L N 2.666 123.866 121.223 -0.038 0.000 2.156 293 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 293 L C 0.760 177.629 176.870 -0.002 0.000 1.095 293 L CA 1.413 56.241 54.840 -0.019 0.000 0.770 293 L CB -0.035 42.012 42.059 -0.020 0.000 0.914 293 L HN 0.436 nan 8.230 nan 0.000 0.439 294 N N -0.009 118.702 118.700 0.020 0.000 2.751 294 N HA 0.227 4.967 4.740 -0.000 0.000 0.238 294 N C -2.851 172.701 175.510 0.071 0.000 1.351 294 N CA -1.571 51.500 53.050 0.035 0.000 0.751 294 N CB 1.002 39.510 38.487 0.035 0.000 1.342 294 N HN -0.101 nan 8.380 nan 0.000 0.540 295 P HA 0.250 nan 4.420 nan 0.000 0.274 295 P C 0.055 177.431 177.300 0.127 0.000 1.237 295 P CA -0.442 62.796 63.100 0.229 0.000 0.793 295 P CB 1.258 33.138 31.700 0.299 0.000 0.977 296 I N 2.210 122.801 120.570 0.036 0.000 2.779 296 I HA -0.017 4.153 4.170 -0.000 0.000 0.285 296 I C 1.363 177.500 176.117 0.034 0.000 1.134 296 I CA 0.644 61.862 61.300 -0.138 0.000 1.398 296 I CB 0.361 38.056 38.000 -0.507 0.000 1.404 296 I HN 0.562 nan 8.210 nan 0.000 0.587 297 D N 1.634 122.020 120.400 -0.024 0.000 3.099 297 D HA 0.062 4.702 4.640 -0.000 0.000 0.291 297 D C 1.126 177.420 176.300 -0.010 0.000 1.209 297 D CA -0.055 53.949 54.000 0.007 0.000 1.032 297 D CB 0.849 41.648 40.800 -0.003 0.000 1.324 297 D HN 0.487 nan 8.370 nan 0.000 0.440 298 E N -1.017 119.162 120.200 -0.035 0.000 1.532 298 E HA -0.112 4.238 4.350 -0.000 0.000 0.234 298 E C 1.193 177.769 176.600 -0.039 0.000 1.061 298 E CA 0.918 57.299 56.400 -0.032 0.000 1.424 298 E CB -0.945 28.746 29.700 -0.016 0.000 4.305 298 E HN 0.083 nan 8.360 nan 0.000 0.816 299 S N 0.451 116.131 115.700 -0.034 0.000 2.442 299 S HA -0.028 4.442 4.470 -0.000 0.000 0.236 299 S C 1.557 176.131 174.600 -0.043 0.000 1.007 299 S CA 1.796 59.977 58.200 -0.032 0.000 0.965 299 S CB -0.164 63.021 63.200 -0.025 0.000 0.773 299 S HN 0.298 nan 8.310 nan 0.000 0.504 300 S N 0.614 116.277 115.700 -0.061 0.000 2.469 300 S HA 0.072 4.542 4.470 -0.000 0.000 0.238 300 S C 0.920 175.466 174.600 -0.091 0.000 0.998 300 S CA 0.789 58.940 58.200 -0.083 0.000 0.957 300 S CB 0.023 63.151 63.200 -0.121 0.000 0.764 300 S HN 0.474 nan 8.310 nan 0.000 0.514 301 S N -0.258 115.394 115.700 -0.079 0.000 3.041 301 S HA 0.247 4.717 4.470 -0.000 0.000 0.250 301 S C 0.903 175.477 174.600 -0.042 0.000 0.898 301 S CA -0.637 57.523 58.200 -0.067 0.000 1.100 301 S CB 0.463 63.610 63.200 -0.087 0.000 1.149 301 S HN 0.372 nan 8.310 nan 0.000 0.540 302 K N 2.225 122.604 120.400 -0.035 0.000 2.066 302 K HA -0.227 4.093 4.320 -0.000 0.000 0.221 302 K C 1.337 177.926 176.600 -0.018 0.000 1.056 302 K CA 2.279 58.552 56.287 -0.024 0.000 0.950 302 K CB -0.394 32.094 32.500 -0.020 0.000 0.726 302 K HN 0.329 nan 8.250 nan 0.000 0.456 303 S N 0.803 116.493 115.700 -0.017 0.000 2.603 303 S HA 0.020 4.490 4.470 -0.000 0.000 0.229 303 S C 1.000 175.594 174.600 -0.011 0.000 0.972 303 S CA 0.473 58.666 58.200 -0.012 0.000 0.935 303 S CB -0.103 63.091 63.200 -0.010 0.000 0.769 303 S HN 0.359 nan 8.310 nan 0.000 0.536 304 N N 1.013 119.704 118.700 -0.015 0.000 2.325 304 N HA 0.218 4.958 4.740 -0.000 0.000 0.182 304 N C 0.742 176.248 175.510 -0.007 0.000 1.088 304 N CA 0.575 53.618 53.050 -0.012 0.000 0.879 304 N CB 0.826 39.302 38.487 -0.019 0.000 0.983 304 N HN 0.439 nan 8.380 nan 0.000 0.471 305 G N 1.947 110.742 108.800 -0.008 0.000 2.617 305 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.686 305 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.686 305 G C -3.072 171.826 174.900 -0.003 0.000 1.214 305 G CA -0.973 44.126 45.100 -0.002 0.000 0.796 305 G HN -0.071 nan 8.290 nan 0.000 0.654 306 P HA 0.428 nan 4.420 nan 0.000 0.274 306 P C 0.299 177.610 177.300 0.018 0.000 1.260 306 P CA -0.388 62.714 63.100 0.003 0.000 0.793 306 P CB 0.615 32.317 31.700 0.004 0.000 1.048 307 L N 1.224 122.463 121.223 0.027 0.000 2.331 307 L HA 0.237 4.577 4.340 -0.000 0.000 0.278 307 L C 1.716 178.636 176.870 0.082 0.000 1.106 307 L CA -0.222 54.659 54.840 0.068 0.000 0.824 307 L CB 0.293 42.408 42.059 0.093 0.000 1.142 307 L HN 0.364 nan 8.230 nan 0.000 0.443 308 K N 1.886 122.355 120.400 0.115 0.000 2.262 308 K HA 0.037 4.357 4.320 -0.000 0.000 0.200 308 K C 0.907 177.603 176.600 0.161 0.000 1.049 308 K CA 0.940 57.295 56.287 0.112 0.000 0.979 308 K CB 0.385 32.951 32.500 0.110 0.000 0.773 308 K HN 0.520 nan 8.250 nan 0.000 0.474 309 F N -0.664 119.324 119.950 0.064 0.000 2.496 309 F HA 0.182 4.709 4.527 -0.000 0.000 0.274 309 F C 0.246 176.093 175.800 0.079 0.000 0.924 309 F CA -0.795 57.239 58.000 0.056 0.000 1.147 309 F CB 0.293 39.326 39.000 0.054 0.000 0.969 309 F HN -0.194 nan 8.300 nan 0.000 0.749 310 Y N 3.524 124.012 120.300 0.314 0.000 2.397 310 Y HA 0.357 4.907 4.550 -0.000 0.000 0.335 310 Y C -0.416 175.528 175.900 0.074 0.000 1.213 310 Y CA 0.047 58.277 58.100 0.217 0.000 1.391 310 Y CB 0.170 38.771 38.460 0.235 0.000 1.293 310 Y HN 0.420 nan 8.280 nan 0.000 0.557 311 N N 1.945 120.320 118.700 -0.541 0.000 3.265 311 N HA 0.366 5.106 4.740 -0.000 0.000 0.235 311 N C -0.501 174.734 175.510 -0.458 0.000 1.343 311 N CA -0.324 52.559 53.050 -0.279 0.000 0.904 311 N CB 0.532 38.942 38.487 -0.128 0.000 1.492 311 N HN 0.625 nan 8.380 nan 0.000 0.504 312 A N 0.520 123.240 122.820 -0.168 0.000 1.927 312 A HA -0.239 4.081 4.320 -0.000 0.000 0.220 312 A C 1.591 179.140 177.584 -0.059 0.000 1.185 312 A CA 2.064 54.048 52.037 -0.088 0.000 0.639 312 A CB -0.967 18.023 19.000 -0.016 0.000 0.820 312 A HN 0.825 nan 8.150 nan 0.000 0.451 313 E N -1.151 119.008 120.200 -0.068 0.000 2.047 313 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 313 E C 1.820 178.404 176.600 -0.027 0.000 0.987 313 E CA 1.150 57.532 56.400 -0.029 0.000 0.799 313 E CB -0.232 29.444 29.700 -0.041 0.000 0.752 313 E HN 0.585 nan 8.360 nan 0.000 0.449 314 I N 0.650 121.155 120.570 -0.109 0.000 2.614 314 I HA -0.214 3.956 4.170 -0.000 0.000 0.258 314 I C 2.033 178.129 176.117 -0.034 0.000 1.189 314 I CA 1.326 62.564 61.300 -0.103 0.000 1.462 314 I CB -0.219 37.660 38.000 -0.201 0.000 1.092 314 I HN 0.130 nan 8.210 nan 0.000 0.442 315 H N -0.760 118.206 119.070 -0.174 0.000 2.276 315 H HA -0.119 4.437 4.556 -0.000 0.000 0.301 315 H C 2.379 177.821 175.328 0.190 0.000 1.073 315 H CA 1.995 58.032 56.048 -0.018 0.000 1.311 315 H CB 0.096 29.840 29.762 -0.031 0.000 1.379 315 H HN 0.264 nan 8.280 nan 0.000 0.494 316 S N 0.206 116.136 115.700 0.383 0.000 2.382 316 S HA -0.142 4.328 4.470 -0.000 0.000 0.228 316 S C 2.301 177.076 174.600 0.292 0.000 1.027 316 S CA 0.726 59.125 58.200 0.332 0.000 0.991 316 S CB -0.397 62.901 63.200 0.164 0.000 0.823 316 S HN 0.635 nan 8.310 nan 0.000 0.469 317 A N 1.486 124.416 122.820 0.182 0.000 2.019 317 A HA 0.101 4.421 4.320 -0.000 0.000 0.219 317 A C 2.286 179.974 177.584 0.173 0.000 1.164 317 A CA 1.542 53.668 52.037 0.147 0.000 0.644 317 A CB -0.881 18.161 19.000 0.069 0.000 0.805 317 A HN 0.513 nan 8.150 nan 0.000 0.449 318 A N -1.335 121.560 122.820 0.125 0.000 2.019 318 A HA 0.032 4.352 4.320 -0.000 0.000 0.219 318 A C 1.599 179.179 177.584 -0.006 0.000 1.164 318 A CA 1.190 53.234 52.037 0.012 0.000 0.644 318 A CB -0.642 18.241 19.000 -0.195 0.000 0.805 318 A HN 0.496 nan 8.150 nan 0.000 0.449 319 F N -0.866 119.190 119.950 0.177 0.000 2.765 319 F HA 0.129 4.656 4.527 -0.000 0.000 0.302 319 F C 0.558 176.427 175.800 0.115 0.000 1.111 319 F CA -0.403 57.676 58.000 0.132 0.000 1.359 319 F CB -0.093 38.957 39.000 0.084 0.000 1.097 319 F HN 0.015 nan 8.300 nan 0.000 0.577 320 C N 3.082 122.553 119.300 0.285 0.000 2.227 320 C HA 0.439 4.899 4.460 -0.000 0.000 0.333 320 C C 0.534 175.616 174.990 0.153 0.000 1.145 320 C CA -1.227 57.909 59.018 0.197 0.000 1.643 320 C CB -1.458 26.399 27.740 0.195 0.000 2.185 320 C HN 0.162 nan 8.230 nan 0.000 0.497 321 L N 6.168 127.358 121.223 -0.056 0.000 2.357 321 L HA 0.454 4.794 4.340 -0.000 0.000 0.273 321 L C -1.593 175.059 176.870 -0.363 0.000 1.080 321 L CA -1.438 53.183 54.840 -0.365 0.000 0.803 321 L CB 0.804 42.597 42.059 -0.444 0.000 1.174 321 L HN 0.391 nan 8.230 nan 0.000 0.443 322 P HA 0.074 nan 4.420 nan 0.000 0.269 322 P C 0.291 177.239 177.300 -0.586 0.000 1.215 322 P CA -0.216 62.587 63.100 -0.495 0.000 0.780 322 P CB 0.965 32.257 31.700 -0.681 0.000 0.898 323 S N 1.755 117.269 115.700 -0.309 0.000 2.369 323 S HA -0.239 4.231 4.470 -0.000 0.000 0.225 323 S C 1.688 176.131 174.600 -0.260 0.000 1.043 323 S CA 2.106 60.180 58.200 -0.210 0.000 1.074 323 S CB -1.343 61.823 63.200 -0.057 0.000 0.962 323 S HN 0.733 nan 8.310 nan 0.000 0.433 324 F N 2.373 122.228 119.950 -0.158 0.000 2.141 324 F HA -0.181 4.346 4.527 -0.000 0.000 0.300 324 F C 2.170 177.848 175.800 -0.203 0.000 1.079 324 F CA 0.827 58.724 58.000 -0.172 0.000 1.264 324 F CB -1.144 37.734 39.000 -0.204 0.000 1.011 324 F HN 0.181 nan 8.300 nan 0.000 0.487 325 A N 0.289 122.581 122.820 -0.880 0.000 1.943 325 A HA -0.003 4.317 4.320 -0.000 0.000 0.213 325 A C 2.293 179.639 177.584 -0.397 0.000 1.181 325 A CA 0.958 52.641 52.037 -0.591 0.000 0.653 325 A CB -0.745 17.697 19.000 -0.930 0.000 0.833 325 A HN 0.431 nan 8.150 nan 0.000 0.451 326 K N 0.861 121.011 120.400 -0.416 0.000 2.015 326 K HA -0.302 4.018 4.320 -0.000 0.000 0.216 326 K C 2.170 178.679 176.600 -0.152 0.000 1.052 326 K CA 2.359 58.498 56.287 -0.246 0.000 0.937 326 K CB -0.275 32.103 32.500 -0.203 0.000 0.719 326 K HN 0.631 nan 8.250 nan 0.000 0.446 327 K N 0.002 120.328 120.400 -0.123 0.000 2.020 327 K HA -0.156 4.164 4.320 -0.000 0.000 0.212 327 K C 1.926 178.487 176.600 -0.066 0.000 1.050 327 K CA 2.012 58.257 56.287 -0.071 0.000 0.929 327 K CB -0.746 31.728 32.500 -0.044 0.000 0.714 327 K HN -0.014 nan 8.250 nan 0.000 0.443 328 V N 2.365 122.233 119.914 -0.075 0.000 2.214 328 V HA -0.241 3.879 4.120 -0.000 0.000 0.245 328 V C 2.450 178.496 176.094 -0.080 0.000 1.047 328 V CA 2.009 64.269 62.300 -0.066 0.000 0.998 328 V CB -0.532 31.252 31.823 -0.065 0.000 0.633 328 V HN 0.344 nan 8.190 nan 0.000 0.446 329 I N -0.478 120.018 120.570 -0.125 0.000 3.164 329 I HA -0.070 4.100 4.170 -0.000 0.000 0.278 329 I C 0.746 176.821 176.117 -0.070 0.000 1.320 329 I CA 0.283 61.510 61.300 -0.121 0.000 1.422 329 I CB -0.880 36.999 38.000 -0.200 0.000 1.066 329 I HN 0.439 nan 8.210 nan 0.000 0.503 330 E N 0.000 120.163 120.200 -0.062 0.000 2.725 330 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 330 E CA 0.000 56.378 56.400 -0.036 0.000 0.976 330 E CB 0.000 29.691 29.700 -0.015 0.000 0.812 330 E HN 0.000 nan 8.360 nan 0.000 0.440