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 2pp1_1_B DATA FIRST_RESID 4 DATA SEQUENCE SANSDAVTYA KAANTRTAAE TGDRIEWVKL SLAFLPLATP VSDAKVLTGR DATA SEQUENCE QKPLTEVAII IAEIRSRDGF EGVGFSYSKR AGGQGIYAHA KEIADNLLGE DATA SEQUENCE DPNDIDKIYT KLLWAGASVG RSGMAVQAIS PIDIALWDMK AKRAGLPLAK DATA SEQUENCE LLGAHRDSVQ CYNTSGGFLH TPLDQVLKNV VISRENGIGG IKLKVGQPNC DATA SEQUENCE AEDIRRLTAV REALGDEFPL MVDANQQWDR ETAIRMGRKM EQFNLIWIEE DATA SEQUENCE PLDAYDIEGH AQLAAALDTP IATGEMLTSF REHEQLILGN ASDFVQPDAP DATA SEQUENCE RVGGISPFLK IMDLAAKHGR KLAPHFAMEV HLHLSAAYPL EPWLEHFEWL DATA SEQUENCE NPLFNEQLEL RDGRMWISDR HGLGFTLSEQ ARRWTQLTCE FGKRP 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.588 174.600 -0.019 0.000 1.055 4 S CA 0.000 58.191 58.200 -0.014 0.000 1.107 4 S CB 0.000 63.191 63.200 -0.014 0.000 0.593 5 A N 1.536 124.342 122.820 -0.022 0.000 2.218 5 A HA 0.317 4.637 4.320 0.000 0.000 0.209 5 A C 0.706 178.266 177.584 -0.039 0.000 1.168 5 A CA 0.833 52.853 52.037 -0.029 0.000 0.804 5 A CB -0.432 18.553 19.000 -0.026 0.000 0.834 5 A HN 0.828 nan 8.150 nan 0.000 0.482 6 N N -1.159 117.520 118.700 -0.035 0.000 3.039 6 N HA 0.512 5.252 4.740 0.000 0.000 0.257 6 N C -0.777 174.714 175.510 -0.032 0.000 1.497 6 N CA 0.342 53.367 53.050 -0.042 0.000 0.861 6 N CB 0.858 39.321 38.487 -0.040 0.000 1.479 6 N HN 0.252 nan 8.380 nan 0.000 0.547 7 S N -1.624 114.057 115.700 -0.032 0.000 2.819 7 S HA 0.415 4.885 4.470 0.000 0.000 0.299 7 S C -0.492 174.098 174.600 -0.018 0.000 1.192 7 S CA -0.502 57.685 58.200 -0.022 0.000 0.847 7 S CB 1.012 64.200 63.200 -0.019 0.000 1.224 7 S HN 0.382 nan 8.310 nan 0.000 0.537 8 D N 0.822 121.216 120.400 -0.011 0.000 2.269 8 D HA 0.330 4.970 4.640 0.000 0.000 0.208 8 D C 1.210 177.507 176.300 -0.005 0.000 0.963 8 D CA 1.435 55.431 54.000 -0.007 0.000 0.864 8 D CB -0.269 40.529 40.800 -0.003 0.000 0.936 8 D HN 0.636 nan 8.370 nan 0.000 0.505 9 A N -0.235 122.582 122.820 -0.006 0.000 3.804 9 A HA 0.632 4.952 4.320 0.000 0.000 0.174 9 A C -0.297 177.279 177.584 -0.012 0.000 1.510 9 A CA -0.255 51.782 52.037 0.001 0.000 1.542 9 A CB 0.754 19.761 19.000 0.012 0.000 1.611 9 A HN -0.006 nan 8.150 nan 0.000 0.626 10 V N -0.298 119.612 119.914 -0.007 0.000 2.932 10 V HA 0.672 4.792 4.120 0.000 0.000 0.307 10 V C -0.832 175.227 176.094 -0.059 0.000 1.147 10 V CA 0.383 62.648 62.300 -0.058 0.000 0.951 10 V CB 2.045 33.847 31.823 -0.036 0.000 1.031 10 V HN 1.461 nan 8.190 nan 0.000 0.426 11 T N 2.700 117.141 114.554 -0.188 0.000 2.901 11 T HA 0.782 5.132 4.350 0.000 0.000 0.293 11 T C -1.399 173.086 174.700 -0.358 0.000 1.084 11 T CA -0.604 61.425 62.100 -0.117 0.000 1.008 11 T CB 1.826 70.661 68.868 -0.055 0.000 1.170 11 T HN 0.587 nan 8.240 nan 0.000 0.509 12 Y N -0.072 120.228 120.300 -0.001 0.000 2.425 12 Y HA 0.652 5.202 4.550 0.000 0.000 0.344 12 Y C 0.386 176.285 175.900 -0.001 0.000 0.969 12 Y CA -1.083 57.017 58.100 -0.001 0.000 1.052 12 Y CB 2.079 40.539 38.460 -0.001 0.000 1.215 12 Y HN 1.112 nan 8.280 nan 0.000 0.451 13 A N 4.193 127.078 122.820 0.109 0.000 2.340 13 A HA 0.603 4.923 4.320 0.000 0.000 0.268 13 A C -0.552 177.083 177.584 0.084 0.000 1.100 13 A CA -0.778 51.300 52.037 0.068 0.000 0.803 13 A CB 0.395 19.415 19.000 0.033 0.000 1.043 13 A HN 0.596 nan 8.150 nan 0.000 0.488 14 K N 1.209 121.642 120.400 0.055 0.000 2.164 14 K HA 0.566 4.886 4.320 0.000 0.000 0.258 14 K C -0.466 176.152 176.600 0.030 0.000 0.951 14 K CA -0.444 55.869 56.287 0.043 0.000 0.844 14 K CB 2.025 34.545 32.500 0.034 0.000 1.099 14 K HN 0.672 nan 8.250 nan 0.000 0.435 15 A N 1.971 124.806 122.820 0.025 0.000 2.437 15 A HA 0.380 4.700 4.320 0.000 0.000 0.303 15 A C 1.261 178.853 177.584 0.013 0.000 1.324 15 A CA 0.003 52.051 52.037 0.018 0.000 0.983 15 A CB -0.020 18.990 19.000 0.016 0.000 1.142 15 A HN 0.855 nan 8.150 nan 0.000 0.541 16 A N 2.994 125.821 122.820 0.012 0.000 1.917 16 A HA -0.154 4.166 4.320 0.000 0.000 0.219 16 A C 1.233 178.822 177.584 0.008 0.000 1.182 16 A CA 1.875 53.918 52.037 0.009 0.000 0.633 16 A CB -0.339 18.666 19.000 0.008 0.000 0.819 16 A HN 0.816 nan 8.150 nan 0.000 0.448 17 N N -0.308 118.397 118.700 0.008 0.000 2.518 17 N HA 0.227 4.967 4.740 0.000 0.000 0.254 17 N C 0.148 175.662 175.510 0.007 0.000 0.979 17 N CA 0.395 53.449 53.050 0.007 0.000 0.930 17 N CB 1.125 39.616 38.487 0.006 0.000 1.152 17 N HN 0.119 nan 8.380 nan 0.000 0.505 18 T N 0.081 114.638 114.554 0.006 0.000 3.163 18 T HA 0.199 4.549 4.350 0.000 0.000 0.252 18 T C 0.803 175.505 174.700 0.004 0.000 1.056 18 T CA -0.387 61.716 62.100 0.005 0.000 0.947 18 T CB -0.198 68.672 68.868 0.004 0.000 1.016 18 T HN 0.401 nan 8.240 nan 0.000 0.554 19 R N 2.960 123.462 120.500 0.004 0.000 2.502 19 R HA 0.201 4.541 4.340 0.000 0.000 0.292 19 R C 0.261 176.563 176.300 0.004 0.000 0.998 19 R CA 0.367 56.470 56.100 0.004 0.000 1.056 19 R CB 0.217 30.520 30.300 0.005 0.000 0.939 19 R HN 0.498 nan 8.270 nan 0.000 0.411 20 T N 0.848 115.404 114.554 0.003 0.000 2.943 20 T HA 0.448 4.798 4.350 0.000 0.000 0.284 20 T C 1.169 175.869 174.700 0.001 0.000 1.015 20 T CA -0.402 61.699 62.100 0.002 0.000 1.042 20 T CB 1.901 70.769 68.868 0.001 0.000 1.055 20 T HN 0.580 nan 8.240 nan 0.000 0.500 21 A N 1.141 123.960 122.820 -0.001 0.000 1.972 21 A HA 0.251 4.572 4.320 0.000 0.000 0.219 21 A C 2.528 180.110 177.584 -0.004 0.000 1.169 21 A CA 1.606 53.640 52.037 -0.004 0.000 0.635 21 A CB -1.411 17.584 19.000 -0.008 0.000 0.810 21 A HN 1.226 nan 8.150 nan 0.000 0.446 22 A N 0.954 123.772 122.820 -0.003 0.000 1.873 22 A HA -0.172 4.148 4.320 0.000 0.000 0.215 22 A C 1.955 179.540 177.584 0.001 0.000 1.186 22 A CA 1.613 53.649 52.037 -0.002 0.000 0.616 22 A CB -0.585 18.414 19.000 -0.002 0.000 0.823 22 A HN 0.768 nan 8.150 nan 0.000 0.442 23 E N -0.357 119.845 120.200 0.003 0.000 2.358 23 E HA -0.096 4.254 4.350 0.000 0.000 0.195 23 E C 1.434 178.039 176.600 0.009 0.000 1.010 23 E CA 1.391 57.794 56.400 0.005 0.000 0.856 23 E CB -0.474 29.228 29.700 0.005 0.000 0.795 23 E HN 0.632 nan 8.360 nan 0.000 0.504 24 T N -2.292 112.267 114.554 0.008 0.000 3.001 24 T HA 0.243 4.593 4.350 0.000 0.000 0.251 24 T C 1.146 175.855 174.700 0.016 0.000 1.040 24 T CA 0.005 62.112 62.100 0.013 0.000 0.985 24 T CB 0.303 69.178 68.868 0.012 0.000 1.011 24 T HN 0.175 nan 8.240 nan 0.000 0.509 25 G N 1.390 110.196 108.800 0.010 0.000 2.630 25 G HA2 0.298 4.258 3.960 0.000 0.000 0.236 25 G HA3 0.298 4.258 3.960 0.000 0.000 0.236 25 G C -0.300 174.614 174.900 0.023 0.000 1.248 25 G CA -0.340 44.766 45.100 0.009 0.000 0.844 25 G HN 0.290 nan 8.290 nan 0.000 0.588 26 D N -0.422 119.996 120.400 0.031 0.000 2.363 26 D HA 0.258 4.898 4.640 0.000 0.000 0.240 26 D C 0.400 176.727 176.300 0.045 0.000 1.236 26 D CA 0.219 54.256 54.000 0.060 0.000 0.927 26 D CB 0.530 41.384 40.800 0.089 0.000 1.150 26 D HN 0.152 nan 8.370 nan 0.000 0.458 27 R N 1.199 121.736 120.500 0.061 0.000 2.651 27 R HA 0.395 4.735 4.340 0.000 0.000 0.278 27 R C -0.620 175.722 176.300 0.071 0.000 1.010 27 R CA -0.769 55.361 56.100 0.052 0.000 0.896 27 R CB 1.075 31.402 30.300 0.046 0.000 1.211 27 R HN 0.450 nan 8.270 nan 0.000 0.456 28 I N 2.373 122.980 120.570 0.062 0.000 2.496 28 I HA 0.049 4.219 4.170 0.000 0.000 0.285 28 I C 1.197 177.375 176.117 0.102 0.000 1.080 28 I CA 0.603 61.953 61.300 0.083 0.000 1.404 28 I CB 0.705 38.736 38.000 0.051 0.000 1.403 28 I HN 0.569 nan 8.210 nan 0.000 0.539 29 E N 4.135 124.426 120.200 0.153 0.000 2.541 29 E HA 0.074 4.424 4.350 0.000 0.000 0.219 29 E C -0.782 175.991 176.600 0.289 0.000 0.922 29 E CA -0.150 56.355 56.400 0.175 0.000 1.095 29 E CB 1.050 30.837 29.700 0.146 0.000 1.112 29 E HN 0.610 nan 8.360 nan 0.000 0.516 30 W N 0.789 122.132 121.300 0.071 0.000 3.217 30 W HA 0.458 5.118 4.660 0.000 0.000 0.323 30 W C -1.918 174.669 176.519 0.113 0.000 1.216 30 W CA -0.514 56.886 57.345 0.092 0.000 1.194 30 W CB 1.346 30.849 29.460 0.072 0.000 1.397 30 W HN -0.357 nan 8.180 nan 0.000 0.537 31 V N 4.896 124.470 119.914 -0.566 0.000 2.777 31 V HA 0.458 4.578 4.120 0.000 0.000 0.306 31 V C -0.977 174.598 176.094 -0.866 0.000 1.112 31 V CA -1.279 60.694 62.300 -0.546 0.000 0.917 31 V CB 1.862 33.588 31.823 -0.162 0.000 1.018 31 V HN 0.448 nan 8.190 nan 0.000 0.426 32 K N 4.515 124.430 120.400 -0.808 0.000 2.426 32 K HA 0.778 5.098 4.320 0.000 0.000 0.254 32 K C -1.797 174.735 176.600 -0.114 0.000 0.936 32 K CA -0.621 55.361 56.287 -0.508 0.000 0.801 32 K CB 1.714 33.881 32.500 -0.555 0.000 1.139 32 K HN 0.657 nan 8.250 nan 0.000 0.424 33 L N 2.277 123.527 121.223 0.045 0.000 2.334 33 L HA 0.540 4.880 4.340 0.000 0.000 0.276 33 L C -0.570 176.473 176.870 0.287 0.000 1.014 33 L CA -0.860 54.082 54.840 0.170 0.000 0.815 33 L CB 2.186 44.348 42.059 0.172 0.000 1.268 33 L HN 0.636 nan 8.230 nan 0.000 0.428 34 S N 2.592 118.454 115.700 0.270 0.000 2.541 34 S HA 0.613 5.083 4.470 0.000 0.000 0.280 34 S C -1.249 173.362 174.600 0.019 0.000 1.112 34 S CA -0.514 57.770 58.200 0.139 0.000 0.925 34 S CB 2.414 65.659 63.200 0.075 0.000 1.067 34 S HN 0.399 nan 8.310 nan 0.000 0.479 35 L N 3.029 124.070 121.223 -0.304 0.000 2.316 35 L HA 0.881 5.221 4.340 0.000 0.000 0.280 35 L C -0.365 176.335 176.870 -0.282 0.000 1.006 35 L CA -0.191 54.419 54.840 -0.384 0.000 0.836 35 L CB 0.425 42.054 42.059 -0.717 0.000 1.221 35 L HN 0.818 nan 8.230 nan 0.000 0.418 36 A N 4.132 126.777 122.820 -0.292 0.000 2.384 36 A HA 0.858 5.178 4.320 0.000 0.000 0.312 36 A C -1.505 175.802 177.584 -0.462 0.000 1.113 36 A CA -0.434 51.493 52.037 -0.185 0.000 0.779 36 A CB 0.926 19.905 19.000 -0.035 0.000 1.307 36 A HN 0.542 nan 8.150 nan 0.000 0.436 37 F N 0.234 120.128 119.950 -0.092 0.000 2.493 37 F HA 0.480 5.007 4.527 0.000 0.000 0.329 37 F C -0.295 175.208 175.800 -0.495 0.000 1.126 37 F CA -0.427 57.443 58.000 -0.216 0.000 0.937 37 F CB 2.094 40.978 39.000 -0.192 0.000 1.146 37 F HN 0.383 nan 8.300 nan 0.000 0.442 38 L N 7.629 128.621 121.223 -0.385 0.000 2.268 38 L HA 0.480 4.820 4.340 0.000 0.000 0.289 38 L C -2.241 174.239 176.870 -0.650 0.000 1.064 38 L CA -2.037 52.359 54.840 -0.740 0.000 0.824 38 L CB 0.383 42.191 42.059 -0.418 0.000 1.202 38 L HN 0.231 nan 8.230 nan 0.000 0.433 39 P HA 0.134 nan 4.420 nan 0.000 0.279 39 P C -1.119 175.916 177.300 -0.443 0.000 1.239 39 P CA -0.215 62.580 63.100 -0.508 0.000 0.789 39 P CB 1.044 32.491 31.700 -0.422 0.000 0.933 40 L N 2.921 123.907 121.223 -0.396 0.000 2.301 40 L HA 0.331 4.671 4.340 0.000 0.000 0.278 40 L C 1.687 178.385 176.870 -0.287 0.000 1.022 40 L CA -0.703 53.880 54.840 -0.428 0.000 0.854 40 L CB 1.338 43.038 42.059 -0.599 0.000 1.226 40 L HN 0.374 nan 8.230 nan 0.000 0.429 41 A N 2.142 124.839 122.820 -0.204 0.000 1.948 41 A HA -0.092 4.228 4.320 0.000 0.000 0.220 41 A C 1.114 178.615 177.584 -0.137 0.000 1.177 41 A CA 1.450 53.408 52.037 -0.131 0.000 0.636 41 A CB -0.310 18.648 19.000 -0.070 0.000 0.815 41 A HN 0.589 nan 8.150 nan 0.000 0.449 42 T N 2.007 116.464 114.554 -0.162 0.000 2.781 42 T HA 0.464 4.814 4.350 0.000 0.000 0.305 42 T C -2.717 171.799 174.700 -0.306 0.000 1.001 42 T CA -1.019 60.979 62.100 -0.170 0.000 0.950 42 T CB 1.189 70.013 68.868 -0.074 0.000 0.955 42 T HN 0.056 nan 8.240 nan 0.000 0.471 43 P HA 0.078 nan 4.420 nan 0.000 0.262 43 P C -0.701 176.243 177.300 -0.594 0.000 1.182 43 P CA -0.122 62.765 63.100 -0.354 0.000 0.761 43 P CB 0.413 31.966 31.700 -0.245 0.000 0.795 44 V N 3.957 123.583 119.914 -0.480 0.000 2.427 44 V HA 0.348 4.468 4.120 0.000 0.000 0.286 44 V C 0.238 176.268 176.094 -0.106 0.000 1.034 44 V CA 0.032 62.060 62.300 -0.454 0.000 0.893 44 V CB 1.573 33.163 31.823 -0.388 0.000 0.982 44 V HN 0.448 nan 8.190 nan 0.000 0.452 45 S N 3.322 119.176 115.700 0.256 0.000 2.707 45 S HA 0.515 4.985 4.470 0.000 0.000 0.303 45 S C -0.664 174.237 174.600 0.502 0.000 1.132 45 S CA -0.943 57.447 58.200 0.315 0.000 1.046 45 S CB 1.280 64.618 63.200 0.230 0.000 1.004 45 S HN 0.981 nan 8.310 nan 0.000 0.483 46 D N 1.832 122.488 120.400 0.428 0.000 2.564 46 D HA 0.626 5.266 4.640 0.000 0.000 0.273 46 D C 1.300 177.683 176.300 0.138 0.000 1.192 46 D CA -0.734 53.456 54.000 0.316 0.000 1.080 46 D CB -0.016 40.954 40.800 0.284 0.000 1.160 46 D HN 0.339 nan 8.370 nan 0.000 0.607 47 A N -0.607 122.232 122.820 0.033 0.000 2.024 47 A HA -0.216 4.104 4.320 0.000 0.000 0.220 47 A C 1.818 179.409 177.584 0.011 0.000 1.164 47 A CA 1.465 53.495 52.037 -0.011 0.000 0.643 47 A CB -0.849 18.080 19.000 -0.118 0.000 0.806 47 A HN 0.541 nan 8.150 nan 0.000 0.451 48 K N -0.587 119.832 120.400 0.032 0.000 2.209 48 K HA -0.054 4.266 4.320 0.000 0.000 0.204 48 K C 1.673 178.301 176.600 0.047 0.000 1.048 48 K CA 1.326 57.634 56.287 0.036 0.000 0.940 48 K CB -0.194 32.336 32.500 0.050 0.000 0.729 48 K HN 0.379 nan 8.250 nan 0.000 0.451 49 V N 0.764 120.717 119.914 0.066 0.000 2.446 49 V HA -0.133 3.987 4.120 0.000 0.000 0.244 49 V C 1.825 177.951 176.094 0.053 0.000 1.039 49 V CA 1.058 63.394 62.300 0.061 0.000 1.045 49 V CB -0.182 31.689 31.823 0.080 0.000 0.681 49 V HN 0.143 nan 8.190 nan 0.000 0.459 50 L N 0.983 122.240 121.223 0.057 0.000 2.362 50 L HA -0.077 4.263 4.340 0.000 0.000 0.219 50 L C 2.419 179.313 176.870 0.040 0.000 1.134 50 L CA 2.149 57.019 54.840 0.050 0.000 0.807 50 L CB -0.998 41.092 42.059 0.052 0.000 0.927 50 L HN 0.594 nan 8.230 nan 0.000 0.447 51 T N -4.985 109.590 114.554 0.035 0.000 3.086 51 T HA 0.350 4.700 4.350 0.000 0.000 0.250 51 T C 1.505 176.223 174.700 0.030 0.000 1.074 51 T CA 0.383 62.503 62.100 0.033 0.000 0.988 51 T CB 0.265 69.150 68.868 0.029 0.000 0.988 51 T HN 0.345 nan 8.240 nan 0.000 0.530 52 G N 1.905 110.723 108.800 0.029 0.000 2.176 52 G HA2 -0.286 3.674 3.960 0.000 0.000 0.253 52 G HA3 -0.286 3.674 3.960 0.000 0.000 0.253 52 G C 1.179 176.092 174.900 0.022 0.000 0.979 52 G CA 0.179 45.294 45.100 0.025 0.000 0.641 52 G HN 0.422 nan 8.290 nan 0.000 0.530 53 R N 0.004 120.519 120.500 0.025 0.000 2.115 53 R HA 0.078 4.418 4.340 0.000 0.000 0.230 53 R C 1.327 177.641 176.300 0.023 0.000 1.111 53 R CA 1.474 57.588 56.100 0.023 0.000 0.976 53 R CB -0.127 30.188 30.300 0.025 0.000 0.870 53 R HN 0.706 nan 8.270 nan 0.000 0.445 54 Q N -0.705 119.111 119.800 0.027 0.000 2.615 54 Q HA 0.375 4.715 4.340 0.000 0.000 0.298 54 Q C -0.799 175.213 176.000 0.021 0.000 1.023 54 Q CA -0.941 54.876 55.803 0.024 0.000 0.768 54 Q CB 2.189 30.947 28.738 0.034 0.000 1.500 54 Q HN -0.232 nan 8.270 nan 0.000 0.441 55 K N 0.792 121.199 120.400 0.011 0.000 2.106 55 K HA 0.508 4.828 4.320 0.000 0.000 0.246 55 K C -2.476 174.121 176.600 -0.006 0.000 0.987 55 K CA -1.947 54.339 56.287 -0.001 0.000 0.904 55 K CB 0.420 32.911 32.500 -0.014 0.000 1.071 55 K HN 0.322 nan 8.250 nan 0.000 0.453 56 P HA -0.031 nan 4.420 nan 0.000 0.266 56 P C -0.504 176.751 177.300 -0.075 0.000 1.193 56 P CA -0.295 62.776 63.100 -0.048 0.000 0.770 56 P CB 0.333 31.984 31.700 -0.081 0.000 0.836 57 L N 3.428 124.593 121.223 -0.097 0.000 2.319 57 L HA 0.267 4.607 4.340 0.000 0.000 0.280 57 L C 1.045 177.784 176.870 -0.218 0.000 1.099 57 L CA 0.870 55.634 54.840 -0.127 0.000 0.828 57 L CB 0.297 42.291 42.059 -0.109 0.000 1.150 57 L HN 0.493 nan 8.230 nan 0.000 0.442 58 T N 0.412 114.848 114.554 -0.198 0.000 3.003 58 T HA 0.320 4.670 4.350 0.000 0.000 0.261 58 T C 0.121 174.665 174.700 -0.260 0.000 1.003 58 T CA 0.294 62.254 62.100 -0.233 0.000 0.917 58 T CB -0.169 68.591 68.868 -0.179 0.000 1.084 58 T HN 0.707 nan 8.240 nan 0.000 0.522 59 E N -0.289 119.774 120.200 -0.228 0.000 2.422 59 E HA 0.574 4.924 4.350 0.000 0.000 0.280 59 E C -2.185 174.348 176.600 -0.111 0.000 1.091 59 E CA -1.204 55.074 56.400 -0.203 0.000 0.849 59 E CB 1.550 31.181 29.700 -0.115 0.000 1.353 59 E HN -0.021 nan 8.360 nan 0.000 0.449 60 V N 0.645 120.511 119.914 -0.080 0.000 2.577 60 V HA 0.664 4.784 4.120 0.000 0.000 0.303 60 V C -0.182 175.904 176.094 -0.015 0.000 1.042 60 V CA -0.390 61.916 62.300 0.010 0.000 0.872 60 V CB 1.375 33.215 31.823 0.027 0.000 0.998 60 V HN 0.870 nan 8.190 nan 0.000 0.423 61 A N 6.364 129.173 122.820 -0.019 0.000 2.401 61 A HA 0.746 5.066 4.320 0.000 0.000 0.259 61 A C -0.442 177.047 177.584 -0.159 0.000 1.103 61 A CA -0.115 51.681 52.037 -0.402 0.000 0.789 61 A CB 0.098 18.924 19.000 -0.291 0.000 1.035 61 A HN 0.619 nan 8.150 nan 0.000 0.491 62 I N 3.463 123.870 120.570 -0.272 0.000 2.447 62 I HA 0.300 4.470 4.170 0.000 0.000 0.287 62 I C -1.011 175.082 176.117 -0.040 0.000 1.023 62 I CA -0.449 60.820 61.300 -0.052 0.000 1.083 62 I CB 1.314 39.238 38.000 -0.126 0.000 1.245 62 I HN 0.403 nan 8.210 nan 0.000 0.434 63 I N 7.440 128.078 120.570 0.115 0.000 2.330 63 I HA 0.415 4.585 4.170 0.000 0.000 0.289 63 I C 0.172 176.421 176.117 0.221 0.000 1.001 63 I CA -0.033 61.355 61.300 0.147 0.000 1.193 63 I CB 1.036 39.138 38.000 0.171 0.000 1.345 63 I HN 0.289 nan 8.210 nan 0.000 0.461 64 I N 5.237 125.921 120.570 0.190 0.000 2.493 64 I HA 0.794 4.964 4.170 0.000 0.000 0.298 64 I C 0.042 176.264 176.117 0.176 0.000 0.998 64 I CA -0.709 60.719 61.300 0.213 0.000 1.137 64 I CB 1.830 39.929 38.000 0.166 0.000 1.310 64 I HN 0.616 nan 8.210 nan 0.000 0.445 65 A N 4.950 127.870 122.820 0.166 0.000 2.371 65 A HA 0.748 5.068 4.320 0.000 0.000 0.311 65 A C -0.909 176.741 177.584 0.110 0.000 1.068 65 A CA -0.526 51.571 52.037 0.100 0.000 0.744 65 A CB 1.067 20.107 19.000 0.066 0.000 1.239 65 A HN 0.758 nan 8.150 nan 0.000 0.435 66 E N 1.574 121.808 120.200 0.057 0.000 2.224 66 E HA 0.585 4.935 4.350 0.000 0.000 0.265 66 E C -1.381 175.258 176.600 0.065 0.000 0.878 66 E CA -0.266 56.206 56.400 0.120 0.000 0.759 66 E CB 2.305 32.127 29.700 0.202 0.000 1.164 66 E HN 0.603 nan 8.360 nan 0.000 0.414 67 I N 2.421 123.087 120.570 0.160 0.000 2.545 67 I HA 0.472 4.642 4.170 0.000 0.000 0.292 67 I C -0.327 175.959 176.117 0.281 0.000 1.040 67 I CA -0.808 60.593 61.300 0.167 0.000 1.068 67 I CB 1.842 39.898 38.000 0.094 0.000 1.251 67 I HN 0.262 nan 8.210 nan 0.000 0.424 68 R N 3.346 124.065 120.500 0.365 0.000 2.561 68 R HA 0.530 4.870 4.340 0.000 0.000 0.297 68 R C -0.623 175.818 176.300 0.235 0.000 0.969 68 R CA -0.598 55.692 56.100 0.316 0.000 0.879 68 R CB 2.490 33.001 30.300 0.351 0.000 1.178 68 R HN 0.798 nan 8.270 nan 0.000 0.445 69 S N 1.274 117.089 115.700 0.191 0.000 2.690 69 S HA 0.261 4.731 4.470 0.000 0.000 0.291 69 S C 1.064 175.735 174.600 0.118 0.000 1.138 69 S CA -0.925 57.374 58.200 0.164 0.000 1.013 69 S CB 2.215 65.539 63.200 0.206 0.000 1.053 69 S HN 0.796 nan 8.310 nan 0.000 0.539 70 R N 0.475 121.036 120.500 0.101 0.000 2.096 70 R HA -0.145 4.195 4.340 0.000 0.000 0.240 70 R C 0.144 176.470 176.300 0.043 0.000 1.139 70 R CA 2.082 58.221 56.100 0.065 0.000 0.952 70 R CB -0.697 29.639 30.300 0.061 0.000 0.854 70 R HN 0.743 nan 8.270 nan 0.000 0.436 71 D N -0.933 119.513 120.400 0.077 0.000 2.338 71 D HA 0.090 4.730 4.640 0.000 0.000 0.239 71 D C 0.836 177.046 176.300 -0.150 0.000 1.095 71 D CA 1.047 55.067 54.000 0.033 0.000 0.888 71 D CB 0.428 41.321 40.800 0.155 0.000 0.899 71 D HN 0.613 nan 8.370 nan 0.000 0.525 72 G N 0.038 108.755 108.800 -0.138 0.000 2.157 72 G HA2 -0.263 3.697 3.960 0.000 0.000 0.239 72 G HA3 -0.263 3.697 3.960 0.000 0.000 0.239 72 G C 0.071 174.747 174.900 -0.374 0.000 0.982 72 G CA -0.507 44.428 45.100 -0.276 0.000 0.650 72 G HN 0.236 nan 8.290 nan 0.000 0.527 73 F N 1.247 121.222 119.950 0.041 0.000 2.377 73 F HA 0.699 5.226 4.527 0.000 0.000 0.328 73 F C 0.590 176.434 175.800 0.074 0.000 1.094 73 F CA -0.640 57.391 58.000 0.051 0.000 1.093 73 F CB 1.365 40.389 39.000 0.040 0.000 1.214 73 F HN 0.184 nan 8.300 nan 0.000 0.518 74 E N 1.062 121.429 120.200 0.279 0.000 2.340 74 E HA 0.681 5.031 4.350 0.000 0.000 0.273 74 E C -1.493 175.231 176.600 0.207 0.000 0.891 74 E CA -0.932 55.602 56.400 0.223 0.000 0.757 74 E CB 1.982 31.794 29.700 0.187 0.000 1.231 74 E HN 0.705 nan 8.360 nan 0.000 0.439 75 G N 0.538 109.452 108.800 0.190 0.000 2.620 75 G HA2 0.570 4.530 3.960 0.000 0.000 0.301 75 G HA3 0.570 4.530 3.960 0.000 0.000 0.301 75 G C -1.540 173.465 174.900 0.176 0.000 1.347 75 G CA -0.495 44.703 45.100 0.164 0.000 0.971 75 G HN 0.427 nan 8.290 nan 0.000 0.488 76 V N 0.425 120.448 119.914 0.182 0.000 2.876 76 V HA 1.014 5.134 4.120 0.000 0.000 0.312 76 V C 0.102 176.325 176.094 0.214 0.000 1.085 76 V CA 0.434 62.861 62.300 0.212 0.000 0.945 76 V CB 1.952 33.926 31.823 0.251 0.000 1.017 76 V HN 1.571 nan 8.190 nan 0.000 0.428 77 G N 4.122 113.062 108.800 0.235 0.000 2.660 77 G HA2 0.811 4.771 3.960 0.000 0.000 0.290 77 G HA3 0.811 4.771 3.960 0.000 0.000 0.290 77 G C -1.600 173.484 174.900 0.305 0.000 1.432 77 G CA -0.156 45.066 45.100 0.202 0.000 0.807 77 G HN 1.598 nan 8.290 nan 0.000 0.485 78 F N -0.805 119.216 119.950 0.118 0.000 2.713 78 F HA 0.873 5.400 4.527 0.000 0.000 0.311 78 F C -0.275 175.608 175.800 0.138 0.000 1.141 78 F CA -0.743 57.334 58.000 0.127 0.000 0.939 78 F CB 1.455 40.545 39.000 0.149 0.000 1.325 78 F HN 0.962 nan 8.300 nan 0.000 0.453 79 S N 0.453 116.351 115.700 0.331 0.000 2.811 79 S HA 0.935 5.405 4.470 0.000 0.000 0.311 79 S C -1.428 173.453 174.600 0.469 0.000 1.152 79 S CA -0.311 58.043 58.200 0.257 0.000 0.864 79 S CB 2.371 65.626 63.200 0.092 0.000 1.226 79 S HN 1.760 nan 8.310 nan 0.000 0.541 80 Y N -2.018 118.431 120.300 0.247 0.000 2.764 80 Y HA 0.840 5.390 4.550 0.000 0.000 0.331 80 Y C -0.988 174.998 175.900 0.143 0.000 1.280 80 Y CA -0.792 57.433 58.100 0.208 0.000 1.065 80 Y CB 1.064 39.717 38.460 0.323 0.000 1.319 80 Y HN 0.931 nan 8.280 nan 0.000 0.453 81 S N 0.608 116.403 115.700 0.157 0.000 2.566 81 S HA 0.494 4.964 4.470 0.000 0.000 0.273 81 S C -2.042 172.700 174.600 0.237 0.000 1.157 81 S CA -0.942 57.293 58.200 0.058 0.000 0.938 81 S CB 0.972 64.185 63.200 0.022 0.000 1.087 81 S HN 0.630 nan 8.310 nan 0.000 0.474 82 K N 3.755 124.291 120.400 0.226 0.000 2.292 82 K HA 0.589 4.909 4.320 0.000 0.000 0.270 82 K C -0.008 176.655 176.600 0.104 0.000 1.062 82 K CA -0.566 55.823 56.287 0.170 0.000 0.916 82 K CB 0.907 33.507 32.500 0.166 0.000 1.166 82 K HN 0.756 nan 8.250 nan 0.000 0.458 83 R N -0.005 120.547 120.500 0.087 0.000 4.183 83 R HA -0.159 4.181 4.340 0.000 0.000 0.290 83 R C -0.606 175.741 176.300 0.078 0.000 0.241 83 R CA 0.250 56.389 56.100 0.064 0.000 0.985 83 R CB -1.034 29.294 30.300 0.046 0.000 1.166 83 R HN 0.745 nan 8.270 nan 0.000 0.474 84 A N 0.532 123.387 122.820 0.057 0.000 2.567 84 A HA 0.402 4.722 4.320 0.000 0.000 0.240 84 A C 1.310 178.929 177.584 0.058 0.000 1.053 84 A CA 1.508 53.582 52.037 0.061 0.000 0.755 84 A CB -0.135 18.888 19.000 0.039 0.000 0.978 84 A HN 1.270 nan 8.150 nan 0.000 0.507 85 G N 1.245 110.088 108.800 0.072 0.000 3.511 85 G HA2 0.023 3.983 3.960 0.000 0.000 0.218 85 G HA3 0.023 3.983 3.960 0.000 0.000 0.218 85 G C 1.219 176.160 174.900 0.069 0.000 1.001 85 G CA 0.580 45.711 45.100 0.052 0.000 0.877 85 G HN 1.560 nan 8.290 nan 0.000 0.450 86 G N 0.660 109.516 108.800 0.094 0.000 2.440 86 G HA2 -0.084 3.876 3.960 0.000 0.000 0.218 86 G HA3 -0.084 3.876 3.960 0.000 0.000 0.218 86 G C 1.618 176.599 174.900 0.135 0.000 1.154 86 G CA 1.793 46.940 45.100 0.078 0.000 0.767 86 G HN 0.417 nan 8.290 nan 0.000 0.552 87 Q N 0.441 120.348 119.800 0.179 0.000 2.084 87 Q HA -0.065 4.275 4.340 0.000 0.000 0.202 87 Q C 2.803 178.917 176.000 0.190 0.000 0.978 87 Q CA 1.538 57.461 55.803 0.201 0.000 0.844 87 Q CB -0.964 27.874 28.738 0.167 0.000 0.898 87 Q HN 0.458 nan 8.270 nan 0.000 0.426 88 G N 0.734 109.613 108.800 0.131 0.000 2.408 88 G HA2 -0.154 3.806 3.960 0.000 0.000 0.217 88 G HA3 -0.154 3.806 3.960 0.000 0.000 0.217 88 G C 1.597 176.565 174.900 0.115 0.000 1.150 88 G CA 0.391 45.553 45.100 0.104 0.000 0.776 88 G HN 0.270 nan 8.290 nan 0.000 0.542 89 I N -0.722 119.915 120.570 0.112 0.000 2.179 89 I HA -0.154 4.016 4.170 0.000 0.000 0.242 89 I C 2.454 178.655 176.117 0.140 0.000 1.088 89 I CA 1.223 62.588 61.300 0.109 0.000 1.357 89 I CB -0.326 37.722 38.000 0.081 0.000 1.051 89 I HN 0.220 nan 8.210 nan 0.000 0.409 90 Y N 1.889 122.221 120.300 0.053 0.000 2.145 90 Y HA -0.277 4.273 4.550 0.000 0.000 0.286 90 Y C 2.533 178.472 175.900 0.066 0.000 1.145 90 Y CA 1.403 59.534 58.100 0.052 0.000 1.148 90 Y CB -0.470 38.018 38.460 0.046 0.000 0.981 90 Y HN 0.110 nan 8.280 nan 0.000 0.507 91 A N -0.543 122.312 122.820 0.058 0.000 1.883 91 A HA -0.293 4.027 4.320 0.000 0.000 0.217 91 A C 2.088 179.641 177.584 -0.052 0.000 1.186 91 A CA 2.187 54.213 52.037 -0.018 0.000 0.624 91 A CB -1.355 17.707 19.000 0.104 0.000 0.822 91 A HN 0.722 nan 8.150 nan 0.000 0.444 92 H N -0.246 118.781 119.070 -0.072 0.000 2.357 92 H HA 0.110 4.666 4.556 0.000 0.000 0.301 92 H C 2.229 177.481 175.328 -0.127 0.000 1.082 92 H CA 1.705 57.706 56.048 -0.078 0.000 1.342 92 H CB -0.336 29.396 29.762 -0.050 0.000 1.389 92 H HN 0.388 nan 8.280 nan 0.000 0.511 93 A N 0.895 123.619 122.820 -0.159 0.000 1.908 93 A HA -0.246 4.074 4.320 0.000 0.000 0.218 93 A C 2.316 179.704 177.584 -0.327 0.000 1.181 93 A CA 2.025 53.920 52.037 -0.237 0.000 0.627 93 A CB -0.661 18.256 19.000 -0.139 0.000 0.818 93 A HN 0.527 nan 8.150 nan 0.000 0.445 94 K N -0.390 119.800 120.400 -0.350 0.000 2.097 94 K HA -0.169 4.151 4.320 0.000 0.000 0.206 94 K C 1.954 178.448 176.600 -0.176 0.000 1.049 94 K CA 1.644 57.789 56.287 -0.237 0.000 0.933 94 K CB -0.156 32.135 32.500 -0.347 0.000 0.717 94 K HN 0.599 nan 8.250 nan 0.000 0.442 95 E N 0.497 120.560 120.200 -0.228 0.000 2.347 95 E HA -0.099 4.251 4.350 0.000 0.000 0.196 95 E C 1.667 178.095 176.600 -0.286 0.000 1.008 95 E CA 0.947 57.229 56.400 -0.196 0.000 0.852 95 E CB 0.076 29.687 29.700 -0.148 0.000 0.783 95 E HN 0.614 nan 8.360 nan 0.000 0.505 96 I N -4.667 115.655 120.570 -0.413 0.000 4.288 96 I HA 0.377 4.547 4.170 0.000 0.000 0.331 96 I C 2.054 177.918 176.117 -0.422 0.000 1.322 96 I CA 0.236 61.306 61.300 -0.384 0.000 1.149 96 I CB 0.260 38.009 38.000 -0.418 0.000 1.112 96 I HN -0.091 nan 8.210 nan 0.000 0.403 97 A N 2.997 125.465 122.820 -0.586 0.000 1.948 97 A HA -0.307 4.013 4.320 0.000 0.000 0.220 97 A C 2.102 179.212 177.584 -0.791 0.000 1.177 97 A CA 2.406 53.989 52.037 -0.757 0.000 0.636 97 A CB -0.973 17.373 19.000 -1.090 0.000 0.815 97 A HN 0.755 nan 8.150 nan 0.000 0.449 98 D N -0.243 119.642 120.400 -0.858 0.000 2.351 98 D HA -0.174 4.466 4.640 0.000 0.000 0.216 98 D C 1.085 177.252 176.300 -0.223 0.000 0.968 98 D CA 1.085 54.819 54.000 -0.443 0.000 0.899 98 D CB -0.762 39.933 40.800 -0.175 0.000 0.907 98 D HN 0.470 nan 8.370 nan 0.000 0.514 99 N N 0.394 118.959 118.700 -0.225 0.000 2.453 99 N HA -0.042 4.698 4.740 0.000 0.000 0.183 99 N C 2.022 177.467 175.510 -0.108 0.000 1.041 99 N CA 0.276 53.247 53.050 -0.131 0.000 0.900 99 N CB 0.090 38.505 38.487 -0.119 0.000 0.961 99 N HN 0.382 nan 8.380 nan 0.000 0.443 100 L N 0.840 121.976 121.223 -0.145 0.000 2.156 100 L HA 0.017 4.357 4.340 0.000 0.000 0.208 100 L C 0.767 177.607 176.870 -0.049 0.000 1.095 100 L CA 0.262 55.043 54.840 -0.099 0.000 0.770 100 L CB -0.262 41.722 42.059 -0.125 0.000 0.914 100 L HN 0.050 nan 8.230 nan 0.000 0.439 101 L N 0.824 122.022 121.223 -0.042 0.000 2.559 101 L HA 0.018 4.358 4.340 0.000 0.000 0.274 101 L C 1.361 178.238 176.870 0.011 0.000 1.205 101 L CA 0.751 55.597 54.840 0.009 0.000 0.907 101 L CB -0.171 41.906 42.059 0.030 0.000 1.153 101 L HN 0.418 nan 8.230 nan 0.000 0.490 102 G N 1.523 110.339 108.800 0.026 0.000 2.176 102 G HA2 -0.200 3.760 3.960 0.000 0.000 0.253 102 G HA3 -0.200 3.760 3.960 0.000 0.000 0.253 102 G C 0.234 175.142 174.900 0.012 0.000 0.979 102 G CA -0.326 44.787 45.100 0.022 0.000 0.641 102 G HN 0.565 nan 8.290 nan 0.000 0.530 103 E N 0.890 121.093 120.200 0.005 0.000 2.319 103 E HA 0.342 4.692 4.350 0.000 0.000 0.268 103 E C -0.431 176.169 176.600 -0.000 0.000 1.050 103 E CA -0.625 55.774 56.400 -0.002 0.000 0.878 103 E CB 1.062 30.754 29.700 -0.013 0.000 1.066 103 E HN 0.258 nan 8.360 nan 0.000 0.406 104 D N 3.385 123.780 120.400 -0.008 0.000 2.338 104 D HA 0.039 4.679 4.640 0.000 0.000 0.255 104 D C -1.515 174.765 176.300 -0.034 0.000 1.237 104 D CA -1.835 52.156 54.000 -0.015 0.000 0.883 104 D CB 0.972 41.760 40.800 -0.021 0.000 1.087 104 D HN 0.041 nan 8.370 nan 0.000 0.485 105 P HA -0.126 nan 4.420 nan 0.000 0.226 105 P C 0.342 177.571 177.300 -0.119 0.000 1.146 105 P CA 0.839 63.904 63.100 -0.058 0.000 0.773 105 P CB 0.324 32.008 31.700 -0.027 0.000 0.772 106 N N -0.206 118.420 118.700 -0.123 0.000 2.409 106 N HA -0.044 4.696 4.740 0.000 0.000 0.179 106 N C 0.222 175.627 175.510 -0.176 0.000 1.032 106 N CA 0.473 53.418 53.050 -0.174 0.000 0.898 106 N CB -0.279 38.120 38.487 -0.147 0.000 0.971 106 N HN 0.035 nan 8.380 nan 0.000 0.441 107 D N 0.748 121.078 120.400 -0.117 0.000 2.713 107 D HA 0.132 4.773 4.640 0.000 0.000 0.229 107 D C 1.089 177.339 176.300 -0.084 0.000 1.136 107 D CA -0.022 53.925 54.000 -0.089 0.000 1.010 107 D CB -0.075 40.698 40.800 -0.046 0.000 1.084 107 D HN 0.278 nan 8.370 nan 0.000 0.495 108 I N -0.194 120.284 120.570 -0.154 0.000 2.163 108 I HA -0.260 3.910 4.170 0.000 0.000 0.243 108 I C 2.036 178.169 176.117 0.028 0.000 1.085 108 I CA 1.150 62.373 61.300 -0.129 0.000 1.347 108 I CB 0.069 37.855 38.000 -0.357 0.000 1.044 108 I HN 0.166 nan 8.210 nan 0.000 0.408 109 D N 0.738 121.151 120.400 0.020 0.000 2.149 109 D HA -0.188 4.452 4.640 0.000 0.000 0.201 109 D C 2.163 178.519 176.300 0.094 0.000 0.972 109 D CA 1.028 55.071 54.000 0.071 0.000 0.835 109 D CB 0.137 40.950 40.800 0.022 0.000 0.966 109 D HN 0.274 nan 8.370 nan 0.000 0.476 110 K N 0.682 121.114 120.400 0.053 0.000 2.057 110 K HA -0.113 4.207 4.320 0.000 0.000 0.207 110 K C 2.318 178.968 176.600 0.083 0.000 1.049 110 K CA 0.731 57.055 56.287 0.062 0.000 0.931 110 K CB -0.014 32.502 32.500 0.028 0.000 0.714 110 K HN 0.107 nan 8.250 nan 0.000 0.440 111 I N 0.035 120.643 120.570 0.062 0.000 2.252 111 I HA -0.277 3.893 4.170 0.000 0.000 0.245 111 I C 2.134 178.296 176.117 0.075 0.000 1.102 111 I CA 1.131 62.457 61.300 0.044 0.000 1.385 111 I CB -0.274 37.727 38.000 0.002 0.000 1.064 111 I HN 0.238 nan 8.210 nan 0.000 0.414 112 Y N 1.527 121.831 120.300 0.006 0.000 2.128 112 Y HA -0.341 4.209 4.550 0.000 0.000 0.284 112 Y C 2.791 178.698 175.900 0.011 0.000 1.154 112 Y CA 2.286 60.395 58.100 0.014 0.000 1.149 112 Y CB -0.239 38.237 38.460 0.026 0.000 0.976 112 Y HN 0.087 nan 8.280 nan 0.000 0.505 113 T N 0.082 114.795 114.554 0.265 0.000 2.788 113 T HA -0.228 4.122 4.350 0.000 0.000 0.268 113 T C 1.841 176.668 174.700 0.212 0.000 1.044 113 T CA 1.696 63.909 62.100 0.189 0.000 1.139 113 T CB -0.250 68.731 68.868 0.190 0.000 0.867 113 T HN 0.283 nan 8.240 nan 0.000 0.454 114 K N 0.739 121.254 120.400 0.192 0.000 2.057 114 K HA -0.000 4.320 4.320 0.000 0.000 0.207 114 K C 2.191 178.866 176.600 0.125 0.000 1.049 114 K CA 1.004 57.404 56.287 0.188 0.000 0.931 114 K CB -0.241 32.314 32.500 0.093 0.000 0.714 114 K HN 0.302 nan 8.250 nan 0.000 0.440 115 L N 0.876 122.115 121.223 0.027 0.000 2.093 115 L HA -0.167 4.173 4.340 0.000 0.000 0.208 115 L C 2.377 179.239 176.870 -0.015 0.000 1.085 115 L CA 0.837 55.647 54.840 -0.050 0.000 0.755 115 L CB -0.340 41.616 42.059 -0.172 0.000 0.904 115 L HN 0.226 nan 8.230 nan 0.000 0.435 116 L N -1.766 119.448 121.223 -0.015 0.000 2.056 116 L HA -0.205 4.135 4.340 0.000 0.000 0.207 116 L C 2.410 179.230 176.870 -0.082 0.000 1.078 116 L CA 1.609 56.409 54.840 -0.066 0.000 0.749 116 L CB -0.475 41.510 42.059 -0.124 0.000 0.901 116 L HN 0.324 nan 8.230 nan 0.000 0.433 117 W N -0.390 120.932 121.300 0.037 0.000 2.381 117 W HA -0.163 4.497 4.660 0.000 0.000 0.301 117 W C 2.649 179.178 176.519 0.016 0.000 1.205 117 W CA 0.801 58.162 57.345 0.025 0.000 1.285 117 W CB -0.185 29.286 29.460 0.017 0.000 1.133 117 W HN 0.086 nan 8.180 nan 0.000 0.521 118 A N -0.252 122.703 122.820 0.224 0.000 2.070 118 A HA -0.001 4.319 4.320 0.000 0.000 0.220 118 A C 1.844 179.490 177.584 0.104 0.000 1.159 118 A CA 1.642 53.749 52.037 0.116 0.000 0.656 118 A CB -0.961 18.054 19.000 0.025 0.000 0.800 118 A HN 0.262 nan 8.150 nan 0.000 0.453 119 G N -1.967 106.907 108.800 0.124 0.000 4.250 119 G HA2 0.434 4.394 3.960 0.000 0.000 0.295 119 G HA3 0.434 4.394 3.960 0.000 0.000 0.295 119 G C 0.932 175.886 174.900 0.090 0.000 1.081 119 G CA 0.770 45.972 45.100 0.170 0.000 0.854 119 G HN 0.535 nan 8.290 nan 0.000 0.524 120 A N 0.464 123.337 122.820 0.088 0.000 1.948 120 A HA -0.102 4.218 4.320 0.000 0.000 0.220 120 A C 2.532 180.127 177.584 0.017 0.000 1.177 120 A CA 2.333 54.385 52.037 0.026 0.000 0.636 120 A CB -0.465 18.621 19.000 0.143 0.000 0.815 120 A HN 0.482 nan 8.150 nan 0.000 0.449 121 S N -0.716 115.012 115.700 0.047 0.000 2.419 121 S HA -0.104 4.366 4.470 0.000 0.000 0.235 121 S C 1.465 176.060 174.600 -0.009 0.000 1.019 121 S CA 1.561 59.778 58.200 0.027 0.000 0.982 121 S CB -0.509 62.714 63.200 0.039 0.000 0.789 121 S HN 0.910 nan 8.310 nan 0.000 0.490 122 V N -1.323 118.570 119.914 -0.035 0.000 3.342 122 V HA 0.649 4.769 4.120 0.000 0.000 0.322 122 V C 0.820 176.858 176.094 -0.094 0.000 1.370 122 V CA -0.048 62.199 62.300 -0.090 0.000 1.170 122 V CB -1.098 30.609 31.823 -0.192 0.000 1.101 122 V HN 0.509 nan 8.190 nan 0.000 0.442 123 G N 1.508 110.268 108.800 -0.067 0.000 2.728 123 G HA2 -0.167 3.793 3.960 0.000 0.000 0.294 123 G HA3 -0.167 3.793 3.960 0.000 0.000 0.294 123 G C -0.095 174.770 174.900 -0.058 0.000 1.342 123 G CA -0.110 44.953 45.100 -0.062 0.000 0.866 123 G HN 0.449 nan 8.290 nan 0.000 0.534 124 R N 0.068 120.546 120.500 -0.037 0.000 2.629 124 R HA 0.480 4.820 4.340 0.000 0.000 0.386 124 R C 0.561 176.882 176.300 0.034 0.000 1.071 124 R CA 0.504 56.600 56.100 -0.006 0.000 1.104 124 R CB 0.667 30.950 30.300 -0.029 0.000 1.370 124 R HN 1.059 nan 8.270 nan 0.000 0.574 125 S N -1.757 113.956 115.700 0.021 0.000 2.656 125 S HA 0.793 5.263 4.470 0.000 0.000 0.273 125 S C 0.336 174.947 174.600 0.018 0.000 1.168 125 S CA -0.270 57.955 58.200 0.041 0.000 0.817 125 S CB 2.004 65.227 63.200 0.039 0.000 1.146 125 S HN 0.301 nan 8.310 nan 0.000 0.475 126 G N 1.289 110.106 108.800 0.029 0.000 2.562 126 G HA2 -0.302 3.658 3.960 0.000 0.000 0.250 126 G HA3 -0.302 3.658 3.960 0.000 0.000 0.250 126 G C 0.681 175.578 174.900 -0.006 0.000 1.269 126 G CA 0.435 45.539 45.100 0.008 0.000 0.919 126 G HN 1.447 nan 8.290 nan 0.000 0.574 127 M N 0.108 119.690 119.600 -0.030 0.000 2.089 127 M HA -0.122 4.358 4.480 0.000 0.000 0.257 127 M C 2.849 179.116 176.300 -0.056 0.000 1.071 127 M CA 3.551 58.828 55.300 -0.039 0.000 1.096 127 M CB -0.615 31.956 32.600 -0.049 0.000 1.330 127 M HN 1.332 nan 8.290 nan 0.000 0.403 128 A N -0.395 122.347 122.820 -0.130 0.000 1.908 128 A HA -0.172 4.148 4.320 0.000 0.000 0.218 128 A C 2.030 179.613 177.584 -0.002 0.000 1.181 128 A CA 2.231 54.157 52.037 -0.184 0.000 0.627 128 A CB -1.419 17.407 19.000 -0.289 0.000 0.818 128 A HN 0.649 nan 8.150 nan 0.000 0.445 129 V N -2.959 116.966 119.914 0.020 0.000 2.871 129 V HA -0.151 3.969 4.120 0.000 0.000 0.256 129 V C 1.896 178.031 176.094 0.069 0.000 1.082 129 V CA 1.919 64.263 62.300 0.074 0.000 1.105 129 V CB -0.923 30.997 31.823 0.162 0.000 0.713 129 V HN 0.586 nan 8.190 nan 0.000 0.473 130 Q N 0.515 120.343 119.800 0.046 0.000 2.369 130 Q HA 0.152 4.492 4.340 0.000 0.000 0.206 130 Q C 2.273 178.295 176.000 0.037 0.000 0.963 130 Q CA 1.258 57.082 55.803 0.035 0.000 0.894 130 Q CB -0.140 28.598 28.738 -0.000 0.000 0.965 130 Q HN 0.804 nan 8.270 nan 0.000 0.475 131 A N 0.103 122.952 122.820 0.048 0.000 2.072 131 A HA 0.008 4.328 4.320 0.000 0.000 0.216 131 A C 1.770 179.352 177.584 -0.004 0.000 1.156 131 A CA 0.457 52.528 52.037 0.057 0.000 0.701 131 A CB -0.040 19.050 19.000 0.151 0.000 0.816 131 A HN 0.258 nan 8.150 nan 0.000 0.458 132 I N -0.708 119.836 120.570 -0.043 0.000 2.852 132 I HA -0.107 4.063 4.170 0.000 0.000 0.264 132 I C 2.348 178.414 176.117 -0.085 0.000 1.179 132 I CA 0.551 61.750 61.300 -0.167 0.000 1.480 132 I CB -0.077 37.665 38.000 -0.430 0.000 1.111 132 I HN 0.171 nan 8.210 nan 0.000 0.441 133 S N 1.687 117.394 115.700 0.012 0.000 2.368 133 S HA -0.150 4.320 4.470 0.000 0.000 0.226 133 S C -0.397 174.227 174.600 0.040 0.000 1.044 133 S CA 1.827 60.064 58.200 0.063 0.000 1.062 133 S CB -1.426 61.810 63.200 0.061 0.000 0.931 133 S HN 0.304 nan 8.310 nan 0.000 0.440 134 P HA -0.066 nan 4.420 nan 0.000 0.215 134 P C 1.311 178.645 177.300 0.056 0.000 1.153 134 P CA 1.017 64.154 63.100 0.062 0.000 0.853 134 P CB -0.118 31.642 31.700 0.099 0.000 0.788 135 I N -0.547 120.033 120.570 0.017 0.000 2.163 135 I HA -0.247 3.923 4.170 0.000 0.000 0.240 135 I C 2.235 178.375 176.117 0.038 0.000 1.081 135 I CA 1.861 63.159 61.300 -0.003 0.000 1.353 135 I CB -0.799 37.155 38.000 -0.076 0.000 1.054 135 I HN -0.042 nan 8.210 nan 0.000 0.407 136 D N 1.326 121.766 120.400 0.066 0.000 2.104 136 D HA -0.197 4.443 4.640 0.000 0.000 0.194 136 D C 2.162 178.637 176.300 0.291 0.000 0.994 136 D CA 1.517 55.640 54.000 0.205 0.000 0.830 136 D CB -0.022 40.985 40.800 0.344 0.000 0.959 136 D HN 0.285 nan 8.370 nan 0.000 0.452 137 I N 0.344 121.034 120.570 0.199 0.000 2.226 137 I HA -0.220 3.950 4.170 0.000 0.000 0.245 137 I C 2.487 178.705 176.117 0.169 0.000 1.100 137 I CA 0.965 62.365 61.300 0.167 0.000 1.374 137 I CB -0.362 37.638 38.000 -0.000 0.000 1.057 137 I HN 0.091 nan 8.210 nan 0.000 0.413 138 A N 0.999 123.896 122.820 0.128 0.000 1.933 138 A HA -0.154 4.166 4.320 0.000 0.000 0.218 138 A C 2.292 179.937 177.584 0.103 0.000 1.175 138 A CA 1.372 53.481 52.037 0.122 0.000 0.628 138 A CB -0.790 18.273 19.000 0.106 0.000 0.814 138 A HN 0.386 nan 8.150 nan 0.000 0.444 139 L N -2.850 118.415 121.223 0.069 0.000 2.093 139 L HA -0.198 4.142 4.340 0.000 0.000 0.208 139 L C 2.561 179.388 176.870 -0.071 0.000 1.085 139 L CA 1.172 55.995 54.840 -0.027 0.000 0.755 139 L CB -0.472 41.529 42.059 -0.097 0.000 0.904 139 L HN 0.596 nan 8.230 nan 0.000 0.435 140 W N 0.637 121.936 121.300 -0.001 0.000 2.388 140 W HA -0.195 4.465 4.660 0.000 0.000 0.294 140 W C 2.389 178.885 176.519 -0.040 0.000 1.212 140 W CA 1.378 58.708 57.345 -0.024 0.000 1.271 140 W CB -0.270 29.173 29.460 -0.030 0.000 1.126 140 W HN 0.231 nan 8.180 nan 0.000 0.535 141 D N -0.027 120.492 120.400 0.199 0.000 2.123 141 D HA -0.277 4.363 4.640 0.000 0.000 0.196 141 D C 2.154 178.506 176.300 0.087 0.000 0.992 141 D CA 1.993 56.062 54.000 0.114 0.000 0.833 141 D CB -0.390 40.482 40.800 0.120 0.000 0.954 141 D HN 0.059 nan 8.370 nan 0.000 0.455 142 M N -0.141 119.502 119.600 0.072 0.000 2.086 142 M HA -0.177 4.303 4.480 0.000 0.000 0.261 142 M C 2.173 178.440 176.300 -0.056 0.000 1.067 142 M CA 1.540 56.866 55.300 0.044 0.000 1.116 142 M CB -0.115 32.510 32.600 0.042 0.000 1.348 142 M HN -0.065 nan 8.290 nan 0.000 0.407 143 K N 0.089 120.430 120.400 -0.099 0.000 2.057 143 K HA -0.151 4.169 4.320 0.000 0.000 0.207 143 K C 1.787 178.324 176.600 -0.106 0.000 1.049 143 K CA 1.514 57.702 56.287 -0.165 0.000 0.931 143 K CB -0.204 32.162 32.500 -0.224 0.000 0.714 143 K HN 0.443 nan 8.250 nan 0.000 0.440 144 A N 1.404 124.214 122.820 -0.017 0.000 1.877 144 A HA -0.194 4.127 4.320 0.000 0.000 0.216 144 A C 1.932 179.480 177.584 -0.059 0.000 1.186 144 A CA 1.821 53.846 52.037 -0.020 0.000 0.620 144 A CB -0.411 18.591 19.000 0.004 0.000 0.822 144 A HN 0.323 nan 8.150 nan 0.000 0.443 145 K N -0.850 119.552 120.400 0.003 0.000 2.057 145 K HA -0.156 4.164 4.320 0.000 0.000 0.207 145 K C 2.343 178.961 176.600 0.029 0.000 1.049 145 K CA 1.463 57.799 56.287 0.082 0.000 0.931 145 K CB -0.191 32.424 32.500 0.192 0.000 0.714 145 K HN 0.479 nan 8.250 nan 0.000 0.440 146 R N 0.669 121.075 120.500 -0.157 0.000 2.127 146 R HA -0.126 4.214 4.340 0.000 0.000 0.238 146 R C 1.738 177.919 176.300 -0.198 0.000 1.134 146 R CA 1.530 57.368 56.100 -0.437 0.000 0.975 146 R CB -0.099 29.736 30.300 -0.774 0.000 0.865 146 R HN 0.184 nan 8.270 nan 0.000 0.447 147 A N -0.337 122.387 122.820 -0.160 0.000 2.275 147 A HA 0.232 4.552 4.320 0.000 0.000 0.212 147 A C 1.132 178.617 177.584 -0.165 0.000 1.201 147 A CA 0.578 52.538 52.037 -0.128 0.000 0.843 147 A CB 0.018 18.953 19.000 -0.109 0.000 0.873 147 A HN 0.522 nan 8.150 nan 0.000 0.492 148 G N -0.597 108.051 108.800 -0.254 0.000 2.272 148 G HA2 -0.193 3.767 3.960 0.000 0.000 0.280 148 G HA3 -0.193 3.767 3.960 0.000 0.000 0.280 148 G C -0.228 174.163 174.900 -0.848 0.000 1.067 148 G CA 0.657 45.385 45.100 -0.621 0.000 0.902 148 G HN 0.563 nan 8.290 nan 0.000 0.500 149 L N -1.230 119.652 121.223 -0.568 0.000 2.393 149 L HA 0.546 4.886 4.340 0.000 0.000 0.260 149 L C -2.410 174.400 176.870 -0.099 0.000 1.002 149 L CA -2.693 51.989 54.840 -0.265 0.000 0.818 149 L CB 2.555 44.541 42.059 -0.122 0.000 1.369 149 L HN -0.155 nan 8.230 nan 0.000 0.412 150 P HA 0.053 nan 4.420 nan 0.000 0.272 150 P C 0.442 177.719 177.300 -0.039 0.000 1.223 150 P CA -0.411 62.725 63.100 0.060 0.000 0.784 150 P CB 0.744 32.539 31.700 0.159 0.000 0.923 151 L N 3.860 124.924 121.223 -0.264 0.000 2.043 151 L HA -0.256 4.084 4.340 0.000 0.000 0.212 151 L C 2.088 178.925 176.870 -0.055 0.000 1.075 151 L CA 2.483 57.168 54.840 -0.258 0.000 0.752 151 L CB -1.594 40.129 42.059 -0.560 0.000 0.891 151 L HN 0.428 nan 8.230 nan 0.000 0.432 152 A N -0.933 121.981 122.820 0.156 0.000 1.948 152 A HA -0.219 4.101 4.320 0.000 0.000 0.220 152 A C 2.249 179.878 177.584 0.076 0.000 1.177 152 A CA 1.880 54.025 52.037 0.181 0.000 0.636 152 A CB -0.503 18.646 19.000 0.248 0.000 0.815 152 A HN 0.433 nan 8.150 nan 0.000 0.449 153 K N -0.854 119.584 120.400 0.062 0.000 2.167 153 K HA 0.004 4.324 4.320 0.000 0.000 0.203 153 K C 1.866 178.473 176.600 0.011 0.000 1.052 153 K CA 0.982 57.284 56.287 0.025 0.000 0.956 153 K CB -0.651 31.861 32.500 0.020 0.000 0.735 153 K HN 0.488 nan 8.250 nan 0.000 0.451 154 L N 1.190 122.424 121.223 0.018 0.000 2.056 154 L HA -0.087 4.253 4.340 0.000 0.000 0.207 154 L C 1.936 178.845 176.870 0.065 0.000 1.078 154 L CA 1.489 56.353 54.840 0.040 0.000 0.749 154 L CB -0.432 41.671 42.059 0.074 0.000 0.901 154 L HN 0.026 nan 8.230 nan 0.000 0.433 155 L N -0.090 121.162 121.223 0.048 0.000 2.156 155 L HA 0.205 4.545 4.340 0.000 0.000 0.208 155 L C 0.907 177.784 176.870 0.012 0.000 1.095 155 L CA 0.463 55.320 54.840 0.028 0.000 0.770 155 L CB -0.937 41.105 42.059 -0.028 0.000 0.914 155 L HN 0.522 nan 8.230 nan 0.000 0.439 156 G N 0.146 108.943 108.800 -0.004 0.000 3.434 156 G HA2 0.149 4.109 3.960 0.000 0.000 0.686 156 G HA3 0.149 4.109 3.960 0.000 0.000 0.686 156 G C -0.635 174.218 174.900 -0.078 0.000 1.099 156 G CA -0.553 44.516 45.100 -0.053 0.000 0.931 156 G HN 0.383 nan 8.290 nan 0.000 0.520 157 A N 2.845 125.612 122.820 -0.090 0.000 2.294 157 A HA 0.876 5.196 4.320 0.000 0.000 0.330 157 A C 0.667 178.143 177.584 -0.180 0.000 1.133 157 A CA -0.459 51.538 52.037 -0.067 0.000 0.836 157 A CB 0.941 19.938 19.000 -0.005 0.000 1.190 157 A HN 0.914 nan 8.150 nan 0.000 0.492 158 H N 0.405 119.475 119.070 0.000 0.000 2.874 158 H HA 0.163 4.719 4.556 0.000 0.000 0.264 158 H C 0.154 175.468 175.328 -0.025 0.000 1.007 158 H CA 0.794 56.834 56.048 -0.013 0.000 1.207 158 H CB 0.538 30.289 29.762 -0.019 0.000 1.487 158 H HN 0.758 nan 8.280 nan 0.000 0.505 159 R N -0.293 120.244 120.500 0.062 0.000 2.692 159 R HA 0.217 4.557 4.340 0.000 0.000 0.269 159 R C -1.266 175.007 176.300 -0.045 0.000 1.030 159 R CA -0.630 55.463 56.100 -0.012 0.000 0.882 159 R CB 1.059 31.330 30.300 -0.049 0.000 1.250 159 R HN -0.260 nan 8.270 nan 0.000 0.465 160 D N 0.646 120.996 120.400 -0.083 0.000 2.369 160 D HA 0.092 4.732 4.640 0.000 0.000 0.211 160 D C -0.237 175.944 176.300 -0.199 0.000 1.077 160 D CA 0.590 54.555 54.000 -0.057 0.000 0.842 160 D CB 0.720 41.558 40.800 0.063 0.000 0.947 160 D HN 0.587 nan 8.370 nan 0.000 0.509 161 S N -0.547 114.913 115.700 -0.400 0.000 2.565 161 S HA 0.567 5.037 4.470 0.000 0.000 0.269 161 S C -0.864 173.469 174.600 -0.444 0.000 1.153 161 S CA -0.939 56.882 58.200 -0.632 0.000 0.835 161 S CB 2.255 64.486 63.200 -1.616 0.000 1.122 161 S HN -0.022 nan 8.310 nan 0.000 0.462 162 V N -0.635 119.060 119.914 -0.364 0.000 2.789 162 V HA 0.632 4.752 4.120 0.000 0.000 0.311 162 V C -0.574 175.357 176.094 -0.270 0.000 1.073 162 V CA -0.920 61.222 62.300 -0.263 0.000 0.921 162 V CB 1.450 33.193 31.823 -0.133 0.000 1.009 162 V HN 1.051 nan 8.190 nan 0.000 0.426 163 Q N 2.088 121.660 119.800 -0.380 0.000 2.310 163 Q HA 0.252 4.592 4.340 0.000 0.000 0.315 163 Q C -0.271 175.622 176.000 -0.178 0.000 1.081 163 Q CA 0.609 56.102 55.803 -0.516 0.000 0.981 163 Q CB 0.833 28.791 28.738 -1.300 0.000 1.184 163 Q HN 0.902 nan 8.270 nan 0.000 0.389 164 C N 4.183 123.517 119.300 0.056 0.000 2.547 164 C HA 0.709 5.169 4.460 0.000 0.000 0.313 164 C C -1.402 173.839 174.990 0.417 0.000 1.191 164 C CA -0.657 58.514 59.018 0.254 0.000 1.474 164 C CB 0.235 28.036 27.740 0.101 0.000 2.081 164 C HN 0.841 nan 8.230 nan 0.000 0.476 165 Y N 4.465 124.971 120.300 0.344 0.000 2.524 165 Y HA 0.599 5.149 4.550 0.000 0.000 0.344 165 Y C -0.473 175.482 175.900 0.092 0.000 1.012 165 Y CA -1.057 57.132 58.100 0.148 0.000 1.068 165 Y CB 0.815 39.207 38.460 -0.114 0.000 1.249 165 Y HN 0.728 nan 8.280 nan 0.000 0.468 166 N N 1.009 119.768 118.700 0.099 0.000 2.473 166 N HA 0.291 5.031 4.740 0.000 0.000 0.291 166 N C -0.597 174.906 175.510 -0.012 0.000 1.083 166 N CA -0.108 52.942 53.050 -0.000 0.000 0.951 166 N CB 2.072 40.580 38.487 0.034 0.000 1.164 166 N HN 0.976 nan 8.380 nan 0.000 0.480 167 T N 0.241 114.632 114.554 -0.272 0.000 2.987 167 T HA -0.037 4.313 4.350 0.000 0.000 0.248 167 T C 1.798 176.283 174.700 -0.357 0.000 0.997 167 T CA 0.561 62.456 62.100 -0.341 0.000 1.013 167 T CB -0.181 68.411 68.868 -0.460 0.000 1.077 167 T HN 0.716 nan 8.240 nan 0.000 0.483 168 S N 1.487 116.872 115.700 -0.525 0.000 2.440 168 S HA -0.005 4.465 4.470 0.000 0.000 0.238 168 S C 2.020 176.755 174.600 0.226 0.000 1.010 168 S CA 1.147 59.307 58.200 -0.066 0.000 0.972 168 S CB -0.657 62.434 63.200 -0.182 0.000 0.774 168 S HN 0.479 nan 8.310 nan 0.000 0.501 169 G N 0.096 108.950 108.800 0.090 0.000 3.189 169 G HA2 0.469 4.429 3.960 0.000 0.000 0.225 169 G HA3 0.469 4.429 3.960 0.000 0.000 0.225 169 G C 0.642 175.570 174.900 0.047 0.000 1.159 169 G CA 0.062 45.219 45.100 0.094 0.000 0.763 169 G HN 0.635 nan 8.290 nan 0.000 0.549 170 G N 0.042 108.852 108.800 0.015 0.000 3.993 170 G HA2 0.426 4.386 3.960 0.000 0.000 0.294 170 G HA3 0.426 4.386 3.960 0.000 0.000 0.294 170 G C -0.323 174.480 174.900 -0.162 0.000 1.043 170 G CA -0.552 44.493 45.100 -0.093 0.000 0.839 170 G HN 0.153 nan 8.290 nan 0.000 0.516 171 F N -0.020 119.867 119.950 -0.106 0.000 2.406 171 F HA 0.324 4.851 4.527 0.000 0.000 0.327 171 F C 1.670 177.360 175.800 -0.183 0.000 1.153 171 F CA -0.442 57.498 58.000 -0.100 0.000 1.218 171 F CB 1.361 40.350 39.000 -0.019 0.000 1.215 171 F HN -0.118 nan 8.300 nan 0.000 0.570 172 L N 1.124 122.415 121.223 0.113 0.000 2.465 172 L HA -0.175 4.165 4.340 0.000 0.000 0.224 172 L C 1.782 178.696 176.870 0.073 0.000 1.145 172 L CA 0.725 55.600 54.840 0.060 0.000 0.834 172 L CB -0.707 41.401 42.059 0.081 0.000 0.944 172 L HN 0.734 nan 8.230 nan 0.000 0.451 173 H N -3.513 115.650 119.070 0.155 0.000 2.548 173 H HA 0.111 4.667 4.556 0.000 0.000 0.265 173 H C 0.367 175.746 175.328 0.085 0.000 0.969 173 H CA -0.034 56.074 56.048 0.099 0.000 1.155 173 H CB -0.590 29.220 29.762 0.081 0.000 1.394 173 H HN -0.060 nan 8.280 nan 0.000 0.570 174 T N 3.466 117.846 114.554 -0.288 0.000 2.743 174 T HA 0.255 4.605 4.350 0.000 0.000 0.293 174 T C -2.467 172.204 174.700 -0.048 0.000 0.945 174 T CA -1.454 60.553 62.100 -0.156 0.000 1.030 174 T CB 1.423 70.170 68.868 -0.202 0.000 0.912 174 T HN 0.175 nan 8.240 nan 0.000 0.483 175 P HA 0.072 nan 4.420 nan 0.000 0.269 175 P C 1.023 178.316 177.300 -0.011 0.000 1.209 175 P CA -0.547 62.553 63.100 0.001 0.000 0.776 175 P CB 0.496 32.204 31.700 0.014 0.000 0.876 176 L N 3.253 124.469 121.223 -0.013 0.000 2.051 176 L HA -0.250 4.090 4.340 0.000 0.000 0.214 176 L C 1.841 178.700 176.870 -0.018 0.000 1.076 176 L CA 2.037 56.865 54.840 -0.021 0.000 0.758 176 L CB -1.188 40.859 42.059 -0.019 0.000 0.890 176 L HN 0.493 nan 8.230 nan 0.000 0.433 177 D N -1.245 119.150 120.400 -0.009 0.000 2.116 177 D HA -0.307 4.333 4.640 0.000 0.000 0.193 177 D C 1.991 178.288 176.300 -0.006 0.000 0.998 177 D CA 1.802 55.798 54.000 -0.006 0.000 0.836 177 D CB 0.073 40.873 40.800 0.000 0.000 0.951 177 D HN 0.537 nan 8.370 nan 0.000 0.449 178 Q N 0.406 120.206 119.800 -0.001 0.000 2.167 178 Q HA -0.067 4.273 4.340 0.000 0.000 0.202 178 Q C 2.220 178.218 176.000 -0.003 0.000 0.970 178 Q CA 1.026 56.831 55.803 0.004 0.000 0.855 178 Q CB -0.300 28.447 28.738 0.015 0.000 0.911 178 Q HN 0.203 nan 8.270 nan 0.000 0.438 179 V N 0.419 120.323 119.914 -0.016 0.000 2.343 179 V HA -0.256 3.864 4.120 0.000 0.000 0.247 179 V C 2.246 178.322 176.094 -0.030 0.000 1.051 179 V CA 1.704 63.988 62.300 -0.026 0.000 1.036 179 V CB -0.575 31.222 31.823 -0.043 0.000 0.654 179 V HN 0.381 nan 8.190 nan 0.000 0.451 180 L N -0.651 120.554 121.223 -0.031 0.000 2.131 180 L HA -0.181 4.159 4.340 0.000 0.000 0.210 180 L C 2.559 179.410 176.870 -0.032 0.000 1.092 180 L CA 1.572 56.391 54.840 -0.036 0.000 0.759 180 L CB -0.581 41.459 42.059 -0.032 0.000 0.903 180 L HN 0.294 nan 8.230 nan 0.000 0.435 181 K N -0.186 120.203 120.400 -0.019 0.000 2.057 181 K HA -0.108 4.212 4.320 0.000 0.000 0.206 181 K C 1.920 178.514 176.600 -0.011 0.000 1.050 181 K CA 1.132 57.412 56.287 -0.012 0.000 0.935 181 K CB -0.123 32.377 32.500 -0.000 0.000 0.715 181 K HN 0.285 nan 8.250 nan 0.000 0.439 182 N N 0.753 119.450 118.700 -0.005 0.000 2.120 182 N HA -0.134 4.606 4.740 0.000 0.000 0.188 182 N C 1.886 177.387 175.510 -0.014 0.000 1.024 182 N CA 0.973 54.026 53.050 0.004 0.000 0.852 182 N CB -0.481 38.017 38.487 0.018 0.000 1.003 182 N HN -0.064 nan 8.380 nan 0.000 0.424 183 V N 1.075 120.969 119.914 -0.034 0.000 2.324 183 V HA -0.198 3.922 4.120 0.000 0.000 0.250 183 V C 2.451 178.492 176.094 -0.088 0.000 1.060 183 V CA 1.280 63.543 62.300 -0.062 0.000 1.042 183 V CB -0.536 31.237 31.823 -0.084 0.000 0.650 183 V HN 0.073 nan 8.190 nan 0.000 0.450 184 V N -0.287 119.583 119.914 -0.074 0.000 2.307 184 V HA -0.243 3.877 4.120 0.000 0.000 0.245 184 V C 2.176 178.239 176.094 -0.051 0.000 1.045 184 V CA 2.192 64.447 62.300 -0.075 0.000 1.024 184 V CB -0.481 31.310 31.823 -0.054 0.000 0.651 184 V HN 0.434 nan 8.190 nan 0.000 0.449 185 I N 0.085 120.638 120.570 -0.027 0.000 2.163 185 I HA -0.261 3.909 4.170 0.000 0.000 0.243 185 I C 2.596 178.705 176.117 -0.013 0.000 1.085 185 I CA 1.820 63.114 61.300 -0.009 0.000 1.347 185 I CB -0.484 37.523 38.000 0.011 0.000 1.044 185 I HN 0.269 nan 8.210 nan 0.000 0.408 186 S N 0.095 115.784 115.700 -0.018 0.000 2.356 186 S HA -0.195 4.275 4.470 0.000 0.000 0.223 186 S C 2.082 176.675 174.600 -0.011 0.000 1.032 186 S CA 1.225 59.414 58.200 -0.019 0.000 1.005 186 S CB -0.329 62.868 63.200 -0.004 0.000 0.867 186 S HN 0.338 nan 8.310 nan 0.000 0.449 187 R N 1.100 121.570 120.500 -0.050 0.000 2.081 187 R HA -0.066 4.274 4.340 0.000 0.000 0.235 187 R C 1.806 178.087 176.300 -0.032 0.000 1.131 187 R CA 1.209 57.259 56.100 -0.083 0.000 0.960 187 R CB -0.075 30.063 30.300 -0.269 0.000 0.856 187 R HN 0.208 nan 8.270 nan 0.000 0.436 188 E N 0.164 120.343 120.200 -0.035 0.000 2.338 188 E HA -0.096 4.254 4.350 0.000 0.000 0.197 188 E C 0.748 177.352 176.600 0.006 0.000 1.007 188 E CA 0.636 57.028 56.400 -0.013 0.000 0.849 188 E CB -0.122 29.568 29.700 -0.016 0.000 0.774 188 E HN 0.363 nan 8.360 nan 0.000 0.506 189 N N -0.108 118.596 118.700 0.007 0.000 2.314 189 N HA 0.034 4.774 4.740 0.000 0.000 0.200 189 N C 0.661 176.187 175.510 0.028 0.000 1.135 189 N CA 0.683 53.740 53.050 0.012 0.000 0.835 189 N CB 1.102 39.587 38.487 -0.004 0.000 0.989 189 N HN 0.211 nan 8.380 nan 0.000 0.478 190 G N 1.441 110.273 108.800 0.052 0.000 2.141 190 G HA2 -0.267 3.693 3.960 0.000 0.000 0.242 190 G HA3 -0.267 3.693 3.960 0.000 0.000 0.242 190 G C 0.172 175.144 174.900 0.120 0.000 0.982 190 G CA -0.214 44.941 45.100 0.092 0.000 0.662 190 G HN 0.321 nan 8.290 nan 0.000 0.527 191 I N 1.228 121.868 120.570 0.118 0.000 2.813 191 I HA 0.503 4.673 4.170 0.000 0.000 0.287 191 I C 1.567 177.863 176.117 0.299 0.000 1.196 191 I CA 1.135 62.528 61.300 0.156 0.000 1.421 191 I CB 1.164 39.243 38.000 0.133 0.000 1.365 191 I HN 0.176 nan 8.210 nan 0.000 0.591 192 G N 4.548 113.486 108.800 0.231 0.000 3.126 192 G HA2 0.555 4.515 3.960 0.000 0.000 0.224 192 G HA3 0.555 4.515 3.960 0.000 0.000 0.224 192 G C 0.287 175.166 174.900 -0.033 0.000 1.142 192 G CA 0.448 45.627 45.100 0.131 0.000 0.759 192 G HN 1.061 nan 8.290 nan 0.000 0.550 193 G N -0.454 108.413 108.800 0.112 0.000 2.489 193 G HA2 0.441 4.401 3.960 0.000 0.000 0.291 193 G HA3 0.441 4.401 3.960 0.000 0.000 0.291 193 G C -1.986 173.011 174.900 0.162 0.000 1.487 193 G CA -0.677 44.383 45.100 -0.065 0.000 0.795 193 G HN 0.007 nan 8.290 nan 0.000 0.513 194 I N 0.592 121.181 120.570 0.032 0.000 2.545 194 I HA 0.510 4.680 4.170 0.000 0.000 0.292 194 I C -0.319 175.684 176.117 -0.190 0.000 1.040 194 I CA -0.888 60.423 61.300 0.019 0.000 1.068 194 I CB 1.969 40.006 38.000 0.061 0.000 1.251 194 I HN 0.516 nan 8.210 nan 0.000 0.424 195 K N 5.835 126.155 120.400 -0.132 0.000 2.292 195 K HA 0.563 4.883 4.320 0.000 0.000 0.257 195 K C -1.709 174.768 176.600 -0.205 0.000 0.940 195 K CA -0.660 55.468 56.287 -0.264 0.000 0.811 195 K CB 2.183 34.572 32.500 -0.185 0.000 1.120 195 K HN 0.434 nan 8.250 nan 0.000 0.428 196 L N 4.157 125.239 121.223 -0.234 0.000 2.322 196 L HA 0.405 4.745 4.340 0.000 0.000 0.281 196 L C -0.829 175.906 176.870 -0.225 0.000 1.014 196 L CA -0.399 54.314 54.840 -0.211 0.000 0.815 196 L CB 1.196 43.141 42.059 -0.190 0.000 1.247 196 L HN 0.463 nan 8.230 nan 0.000 0.421 197 K N 4.464 124.707 120.400 -0.260 0.000 2.322 197 K HA 0.496 4.816 4.320 0.000 0.000 0.283 197 K C -0.265 176.227 176.600 -0.180 0.000 1.042 197 K CA -0.064 56.066 56.287 -0.262 0.000 0.958 197 K CB 1.283 33.582 32.500 -0.334 0.000 0.984 197 K HN 0.586 nan 8.250 nan 0.000 0.473 198 V N -2.201 117.594 119.914 -0.198 0.000 3.084 198 V HA 0.860 4.980 4.120 0.000 0.000 0.311 198 V C 0.673 176.593 176.094 -0.290 0.000 1.311 198 V CA -0.225 61.982 62.300 -0.155 0.000 1.062 198 V CB 1.207 32.994 31.823 -0.059 0.000 1.113 198 V HN 0.812 nan 8.190 nan 0.000 0.468 199 G N 0.373 109.018 108.800 -0.258 0.000 2.134 199 G HA2 -0.165 3.795 3.960 0.000 0.000 0.209 199 G HA3 -0.165 3.795 3.960 0.000 0.000 0.209 199 G C 0.055 174.895 174.900 -0.101 0.000 0.993 199 G CA 0.410 45.211 45.100 -0.498 0.000 0.669 199 G HN 1.481 nan 8.290 nan 0.000 0.519 200 Q N -0.296 119.524 119.800 0.032 0.000 2.312 200 Q HA 0.639 4.979 4.340 0.000 0.000 0.236 200 Q C -1.422 174.649 176.000 0.118 0.000 0.965 200 Q CA -1.151 54.687 55.803 0.058 0.000 0.894 200 Q CB 1.219 29.987 28.738 0.050 0.000 1.225 200 Q HN 0.098 nan 8.270 nan 0.000 0.478 201 P HA -0.207 nan 4.420 nan 0.000 0.216 201 P C 0.034 177.391 177.300 0.094 0.000 1.157 201 P CA 1.448 64.605 63.100 0.095 0.000 0.880 201 P CB 0.035 31.774 31.700 0.065 0.000 0.791 202 N N -0.253 118.494 118.700 0.078 0.000 2.466 202 N HA -0.023 4.717 4.740 0.000 0.000 0.263 202 N C 0.747 176.308 175.510 0.084 0.000 1.178 202 N CA 0.054 53.144 53.050 0.066 0.000 0.983 202 N CB -0.546 37.970 38.487 0.049 0.000 1.331 202 N HN 0.019 nan 8.380 nan 0.000 0.500 203 C N 2.235 121.588 119.300 0.089 0.000 2.413 203 C HA -0.144 4.316 4.460 0.000 0.000 0.276 203 C C 2.587 177.619 174.990 0.069 0.000 1.248 203 C CA 1.158 60.234 59.018 0.098 0.000 1.742 203 C CB -1.263 26.500 27.740 0.037 0.000 2.017 203 C HN 0.835 nan 8.230 nan 0.000 0.481 204 A N 0.390 123.237 122.820 0.045 0.000 1.940 204 A HA -0.233 4.087 4.320 0.000 0.000 0.219 204 A C 2.027 179.634 177.584 0.039 0.000 1.176 204 A CA 2.243 54.303 52.037 0.037 0.000 0.631 204 A CB -0.559 18.457 19.000 0.027 0.000 0.814 204 A HN 0.575 nan 8.150 nan 0.000 0.446 205 E N 0.538 120.763 120.200 0.040 0.000 2.110 205 E HA -0.164 4.186 4.350 0.000 0.000 0.193 205 E C 1.380 177.995 176.600 0.026 0.000 0.988 205 E CA 1.550 57.968 56.400 0.031 0.000 0.804 205 E CB -0.297 29.422 29.700 0.031 0.000 0.745 205 E HN 0.536 nan 8.360 nan 0.000 0.458 206 D N -0.148 120.280 120.400 0.047 0.000 2.117 206 D HA -0.130 4.510 4.640 0.000 0.000 0.197 206 D C 1.831 178.137 176.300 0.010 0.000 0.987 206 D CA 0.756 54.780 54.000 0.041 0.000 0.829 206 D CB -0.093 40.776 40.800 0.115 0.000 0.961 206 D HN 0.229 nan 8.370 nan 0.000 0.460 207 I N 0.887 121.480 120.570 0.039 0.000 2.286 207 I HA -0.190 3.980 4.170 0.000 0.000 0.248 207 I C 2.444 178.566 176.117 0.009 0.000 1.115 207 I CA 0.827 62.151 61.300 0.041 0.000 1.392 207 I CB -0.807 37.247 38.000 0.090 0.000 1.065 207 I HN 0.059 nan 8.210 nan 0.000 0.418 208 R N 1.253 121.760 120.500 0.012 0.000 2.070 208 R HA -0.164 4.176 4.340 0.000 0.000 0.233 208 R C 2.464 178.744 176.300 -0.033 0.000 1.137 208 R CA 1.488 57.591 56.100 0.004 0.000 0.945 208 R CB -0.094 30.212 30.300 0.010 0.000 0.845 208 R HN 0.253 nan 8.270 nan 0.000 0.430 209 R N 0.265 120.737 120.500 -0.047 0.000 2.081 209 R HA -0.147 4.193 4.340 0.000 0.000 0.235 209 R C 2.366 178.585 176.300 -0.136 0.000 1.131 209 R CA 1.391 57.447 56.100 -0.073 0.000 0.960 209 R CB -0.502 29.760 30.300 -0.063 0.000 0.856 209 R HN 0.193 nan 8.270 nan 0.000 0.436 210 L N 0.992 122.094 121.223 -0.202 0.000 2.017 210 L HA -0.167 4.173 4.340 0.000 0.000 0.208 210 L C 2.359 178.926 176.870 -0.504 0.000 1.073 210 L CA 2.396 57.000 54.840 -0.393 0.000 0.745 210 L CB -0.943 40.799 42.059 -0.530 0.000 0.894 210 L HN 0.338 nan 8.230 nan 0.000 0.432 211 T N -2.913 111.428 114.554 -0.355 0.000 2.788 211 T HA -0.136 4.214 4.350 0.000 0.000 0.268 211 T C 1.911 176.585 174.700 -0.042 0.000 1.044 211 T CA 1.157 63.199 62.100 -0.095 0.000 1.139 211 T CB -0.929 68.025 68.868 0.142 0.000 0.867 211 T HN 0.369 nan 8.240 nan 0.000 0.454 212 A N 1.109 123.892 122.820 -0.062 0.000 1.902 212 A HA 0.086 4.406 4.320 0.000 0.000 0.217 212 A C 2.654 180.203 177.584 -0.057 0.000 1.181 212 A CA 1.613 53.626 52.037 -0.041 0.000 0.623 212 A CB -1.067 17.910 19.000 -0.039 0.000 0.818 212 A HN 0.429 nan 8.150 nan 0.000 0.443 213 V N 0.209 120.064 119.914 -0.099 0.000 2.358 213 V HA -0.220 3.900 4.120 0.000 0.000 0.246 213 V C 2.679 178.729 176.094 -0.074 0.000 1.047 213 V CA 2.297 64.540 62.300 -0.096 0.000 1.035 213 V CB -0.825 30.921 31.823 -0.128 0.000 0.658 213 V HN 0.662 nan 8.190 nan 0.000 0.452 214 R N 0.699 121.148 120.500 -0.086 0.000 2.081 214 R HA -0.152 4.188 4.340 0.000 0.000 0.235 214 R C 2.201 178.521 176.300 0.033 0.000 1.131 214 R CA 1.691 57.789 56.100 -0.003 0.000 0.960 214 R CB -0.758 29.589 30.300 0.078 0.000 0.856 214 R HN 0.461 nan 8.270 nan 0.000 0.436 215 E N 0.303 120.519 120.200 0.028 0.000 2.038 215 E HA -0.138 4.212 4.350 0.000 0.000 0.195 215 E C 1.724 178.326 176.600 0.003 0.000 1.000 215 E CA 1.731 58.148 56.400 0.029 0.000 0.803 215 E CB -0.347 29.368 29.700 0.025 0.000 0.750 215 E HN 0.400 nan 8.360 nan 0.000 0.448 216 A N 0.763 123.571 122.820 -0.020 0.000 1.933 216 A HA -0.106 4.214 4.320 0.000 0.000 0.218 216 A C 2.459 180.007 177.584 -0.060 0.000 1.175 216 A CA 1.083 53.096 52.037 -0.040 0.000 0.628 216 A CB -0.565 18.403 19.000 -0.053 0.000 0.814 216 A HN 0.285 nan 8.150 nan 0.000 0.444 217 L N -1.503 119.688 121.223 -0.054 0.000 2.240 217 L HA 0.207 4.547 4.340 0.000 0.000 0.211 217 L C 1.339 178.205 176.870 -0.008 0.000 1.106 217 L CA 0.549 55.345 54.840 -0.073 0.000 0.793 217 L CB -0.696 41.362 42.059 -0.001 0.000 0.927 217 L HN 0.661 nan 8.230 nan 0.000 0.446 218 G N -0.083 108.732 108.800 0.025 0.000 2.707 218 G HA2 -0.224 3.736 3.960 0.000 0.000 0.686 218 G HA3 -0.224 3.736 3.960 0.000 0.000 0.686 218 G C -0.341 174.607 174.900 0.080 0.000 1.315 218 G CA -0.212 44.916 45.100 0.047 0.000 0.832 218 G HN 0.133 nan 8.290 nan 0.000 0.573 219 D N 0.258 120.701 120.400 0.073 0.000 2.178 219 D HA 0.003 4.643 4.640 0.000 0.000 0.201 219 D C 2.271 178.623 176.300 0.086 0.000 0.980 219 D CA 1.761 55.806 54.000 0.075 0.000 0.842 219 D CB 0.200 41.033 40.800 0.054 0.000 0.948 219 D HN 0.481 nan 8.370 nan 0.000 0.472 220 E N -0.127 120.136 120.200 0.103 0.000 2.086 220 E HA -0.029 4.321 4.350 0.000 0.000 0.190 220 E C 0.527 177.204 176.600 0.128 0.000 0.975 220 E CA -0.129 56.334 56.400 0.106 0.000 0.813 220 E CB -0.532 29.231 29.700 0.106 0.000 0.768 220 E HN 0.251 nan 8.360 nan 0.000 0.457 221 F N 3.144 123.105 119.950 0.017 0.000 2.612 221 F HA 0.008 4.535 4.527 0.000 0.000 0.389 221 F C -1.835 173.954 175.800 -0.018 0.000 1.055 221 F CA -1.838 56.170 58.000 0.013 0.000 1.232 221 F CB 0.282 39.282 39.000 0.000 0.000 1.044 221 F HN -0.196 nan 8.300 nan 0.000 0.560 222 P HA 0.082 nan 4.420 nan 0.000 0.262 222 P C -1.190 175.897 177.300 -0.355 0.000 1.199 222 P CA 0.206 63.086 63.100 -0.367 0.000 0.763 222 P CB 0.579 32.072 31.700 -0.344 0.000 0.790 223 L N 5.551 126.570 121.223 -0.340 0.000 2.408 223 L HA 0.668 5.008 4.340 0.000 0.000 0.268 223 L C -0.888 175.656 176.870 -0.543 0.000 0.986 223 L CA -0.576 54.059 54.840 -0.342 0.000 0.820 223 L CB 1.535 43.497 42.059 -0.162 0.000 1.303 223 L HN 0.257 nan 8.230 nan 0.000 0.411 224 M N 4.956 124.151 119.600 -0.673 0.000 2.631 224 M HA 0.801 5.281 4.480 0.000 0.000 0.288 224 M C -1.011 174.978 176.300 -0.519 0.000 1.260 224 M CA -0.881 53.916 55.300 -0.838 0.000 0.842 224 M CB 1.445 32.992 32.600 -1.754 0.000 1.743 224 M HN 0.416 nan 8.290 nan 0.000 0.461 225 V N -1.512 118.191 119.914 -0.351 0.000 3.001 225 V HA 0.877 4.997 4.120 0.000 0.000 0.314 225 V C -1.570 174.465 176.094 -0.099 0.000 1.099 225 V CA -0.426 61.759 62.300 -0.192 0.000 0.989 225 V CB 2.229 33.993 31.823 -0.097 0.000 1.040 225 V HN 0.962 nan 8.190 nan 0.000 0.434 226 D N 1.579 121.900 120.400 -0.133 0.000 2.686 226 D HA 0.693 5.333 4.640 0.000 0.000 0.249 226 D C 0.306 176.458 176.300 -0.247 0.000 1.260 226 D CA 0.159 54.088 54.000 -0.118 0.000 0.910 226 D CB 2.106 42.860 40.800 -0.077 0.000 1.323 226 D HN 0.897 nan 8.370 nan 0.000 0.561 227 A N 3.578 126.184 122.820 -0.357 0.000 2.238 227 A HA 0.106 4.426 4.320 0.000 0.000 0.210 227 A C 0.891 178.247 177.584 -0.379 0.000 1.179 227 A CA -0.041 51.627 52.037 -0.615 0.000 0.827 227 A CB -0.253 18.006 19.000 -1.234 0.000 0.856 227 A HN 0.717 nan 8.150 nan 0.000 0.488 228 N N 0.252 118.827 118.700 -0.207 0.000 2.714 228 N HA -0.252 4.488 4.740 0.000 0.000 0.252 228 N C -0.252 175.195 175.510 -0.105 0.000 1.014 228 N CA 1.278 54.261 53.050 -0.112 0.000 0.735 228 N CB -1.312 37.138 38.487 -0.063 0.000 0.924 228 N HN 0.795 nan 8.380 nan 0.000 0.540 229 Q N -3.065 116.668 119.800 -0.111 0.000 2.416 229 Q HA -0.271 4.069 4.340 0.000 0.000 0.235 229 Q C 0.239 176.197 176.000 -0.071 0.000 0.773 229 Q CA 1.191 56.960 55.803 -0.056 0.000 1.286 229 Q CB -0.932 27.803 28.738 -0.004 0.000 1.556 229 Q HN 0.434 nan 8.270 nan 0.000 0.650 230 Q N -0.853 118.840 119.800 -0.179 0.000 2.444 230 Q HA 0.024 4.364 4.340 0.000 0.000 0.206 230 Q C 0.042 176.036 176.000 -0.010 0.000 0.948 230 Q CA 0.721 56.446 55.803 -0.130 0.000 0.946 230 Q CB 0.252 28.887 28.738 -0.173 0.000 1.027 230 Q HN 0.317 nan 8.270 nan 0.000 0.513 231 W N 1.907 123.201 121.300 -0.010 0.000 2.578 231 W HA 0.243 4.903 4.660 0.000 0.000 0.353 231 W C 0.184 176.687 176.519 -0.027 0.000 1.088 231 W CA -1.617 55.717 57.345 -0.018 0.000 1.235 231 W CB 0.710 30.154 29.460 -0.027 0.000 1.362 231 W HN -0.009 nan 8.180 nan 0.000 0.592 232 D N -0.375 120.152 120.400 0.212 0.000 2.432 232 D HA 0.299 4.939 4.640 0.000 0.000 0.258 232 D C 1.095 177.430 176.300 0.059 0.000 1.146 232 D CA -0.541 53.517 54.000 0.097 0.000 1.015 232 D CB 0.917 41.752 40.800 0.058 0.000 1.107 232 D HN 0.219 nan 8.370 nan 0.000 0.529 233 R N -0.339 120.172 120.500 0.017 0.000 2.103 233 R HA -0.172 4.168 4.340 0.000 0.000 0.242 233 R C 1.661 177.936 176.300 -0.042 0.000 1.142 233 R CA 1.569 57.661 56.100 -0.014 0.000 0.960 233 R CB -0.303 29.987 30.300 -0.017 0.000 0.858 233 R HN 0.501 nan 8.270 nan 0.000 0.439 234 E N -0.192 119.983 120.200 -0.040 0.000 2.058 234 E HA -0.141 4.209 4.350 0.000 0.000 0.194 234 E C 2.067 178.594 176.600 -0.120 0.000 0.997 234 E CA 1.944 58.306 56.400 -0.064 0.000 0.801 234 E CB -0.420 29.252 29.700 -0.046 0.000 0.746 234 E HN 0.261 nan 8.360 nan 0.000 0.450 235 T N 0.493 114.961 114.554 -0.143 0.000 2.821 235 T HA -0.085 4.265 4.350 0.000 0.000 0.267 235 T C 1.918 176.301 174.700 -0.528 0.000 1.046 235 T CA 1.147 63.062 62.100 -0.307 0.000 1.139 235 T CB -0.387 68.310 68.868 -0.285 0.000 0.871 235 T HN 0.280 nan 8.240 nan 0.000 0.454 236 A N 1.543 124.160 122.820 -0.338 0.000 1.865 236 A HA -0.097 4.223 4.320 0.000 0.000 0.217 236 A C 2.262 179.684 177.584 -0.270 0.000 1.191 236 A CA 1.563 53.427 52.037 -0.287 0.000 0.623 236 A CB -0.841 18.172 19.000 0.022 0.000 0.826 236 A HN 0.427 nan 8.150 nan 0.000 0.444 237 I N -0.684 119.785 120.570 -0.169 0.000 2.394 237 I HA -0.142 4.028 4.170 0.000 0.000 0.251 237 I C 2.360 178.383 176.117 -0.156 0.000 1.136 237 I CA 1.396 62.622 61.300 -0.124 0.000 1.425 237 I CB -0.413 37.539 38.000 -0.080 0.000 1.079 237 I HN 0.323 nan 8.210 nan 0.000 0.425 238 R N -0.350 120.028 120.500 -0.204 0.000 2.070 238 R HA -0.146 4.194 4.340 0.000 0.000 0.233 238 R C 2.186 178.348 176.300 -0.230 0.000 1.137 238 R CA 1.681 57.666 56.100 -0.192 0.000 0.945 238 R CB -0.203 29.978 30.300 -0.198 0.000 0.845 238 R HN 0.262 nan 8.270 nan 0.000 0.430 239 M N -0.405 118.956 119.600 -0.399 0.000 2.159 239 M HA -0.068 4.412 4.480 0.000 0.000 0.263 239 M C 2.300 178.474 176.300 -0.210 0.000 1.063 239 M CA 1.549 56.605 55.300 -0.407 0.000 1.110 239 M CB -1.307 30.722 32.600 -0.952 0.000 1.374 239 M HN 0.320 nan 8.290 nan 0.000 0.411 240 G N 0.614 109.296 108.800 -0.196 0.000 2.480 240 G HA2 -0.236 3.724 3.960 0.000 0.000 0.216 240 G HA3 -0.236 3.724 3.960 0.000 0.000 0.216 240 G C 1.696 176.576 174.900 -0.032 0.000 1.200 240 G CA 0.530 45.597 45.100 -0.055 0.000 0.782 240 G HN 0.294 nan 8.290 nan 0.000 0.554 241 R N 0.576 121.040 120.500 -0.059 0.000 2.096 241 R HA -0.095 4.245 4.340 0.000 0.000 0.240 241 R C 2.420 178.691 176.300 -0.049 0.000 1.139 241 R CA 1.567 57.637 56.100 -0.050 0.000 0.952 241 R CB -0.853 29.411 30.300 -0.060 0.000 0.854 241 R HN 0.437 nan 8.270 nan 0.000 0.436 242 K N 0.226 120.596 120.400 -0.049 0.000 2.283 242 K HA 0.002 4.322 4.320 0.000 0.000 0.202 242 K C 1.789 178.394 176.600 0.008 0.000 1.048 242 K CA 0.955 57.222 56.287 -0.032 0.000 0.948 242 K CB 0.123 32.615 32.500 -0.013 0.000 0.742 242 K HN 0.116 nan 8.250 nan 0.000 0.458 243 M N 0.131 119.777 119.600 0.077 0.000 2.428 243 M HA 0.029 4.509 4.480 0.000 0.000 0.239 243 M C 0.992 177.351 176.300 0.098 0.000 1.121 243 M CA 0.181 55.628 55.300 0.245 0.000 1.019 243 M CB 0.497 33.272 32.600 0.290 0.000 1.485 243 M HN 0.019 nan 8.290 nan 0.000 0.484 244 E N 1.642 121.835 120.200 -0.012 0.000 2.130 244 E HA -0.252 4.098 4.350 0.000 0.000 0.196 244 E C 1.907 178.450 176.600 -0.096 0.000 0.998 244 E CA 1.578 57.961 56.400 -0.029 0.000 0.806 244 E CB -0.362 29.313 29.700 -0.041 0.000 0.738 244 E HN 0.729 nan 8.360 nan 0.000 0.459 245 Q N -0.346 119.304 119.800 -0.251 0.000 2.291 245 Q HA -0.126 4.214 4.340 0.000 0.000 0.206 245 Q C 1.520 177.294 176.000 -0.375 0.000 0.976 245 Q CA 1.212 56.794 55.803 -0.368 0.000 0.875 245 Q CB -0.424 27.982 28.738 -0.555 0.000 0.927 245 Q HN 0.211 nan 8.270 nan 0.000 0.450 246 F N 1.278 121.218 119.950 -0.017 0.000 2.811 246 F HA 0.191 4.718 4.527 0.000 0.000 0.301 246 F C -0.108 175.673 175.800 -0.032 0.000 1.151 246 F CA -0.032 57.953 58.000 -0.024 0.000 1.412 246 F CB -0.515 38.466 39.000 -0.032 0.000 1.113 246 F HN 0.087 nan 8.300 nan 0.000 0.579 247 N N 0.928 119.682 118.700 0.090 0.000 2.705 247 N HA -0.213 4.527 4.740 0.000 0.000 0.255 247 N C -0.725 174.802 175.510 0.028 0.000 1.008 247 N CA -0.055 53.025 53.050 0.049 0.000 0.742 247 N CB -1.489 37.020 38.487 0.036 0.000 0.906 247 N HN 0.235 nan 8.380 nan 0.000 0.541 248 L N 0.292 121.529 121.223 0.023 0.000 2.467 248 L HA 0.091 4.431 4.340 0.000 0.000 0.270 248 L C 1.887 178.676 176.870 -0.136 0.000 1.205 248 L CA -0.633 54.153 54.840 -0.090 0.000 0.828 248 L CB 0.290 42.300 42.059 -0.082 0.000 1.101 248 L HN 0.206 nan 8.230 nan 0.000 0.479 249 I N 0.492 120.857 120.570 -0.342 0.000 2.394 249 I HA -0.099 4.071 4.170 0.000 0.000 0.251 249 I C 0.265 176.273 176.117 -0.181 0.000 1.136 249 I CA 1.217 62.312 61.300 -0.341 0.000 1.425 249 I CB -0.836 36.679 38.000 -0.808 0.000 1.079 249 I HN 0.812 nan 8.210 nan 0.000 0.425 250 W N -0.341 120.759 121.300 -0.334 0.000 3.064 250 W HA 0.560 5.220 4.660 0.000 0.000 0.328 250 W C -2.100 174.298 176.519 -0.201 0.000 1.210 250 W CA -1.673 55.509 57.345 -0.272 0.000 1.178 250 W CB -0.216 28.930 29.460 -0.523 0.000 1.416 250 W HN -0.265 nan 8.180 nan 0.000 0.568 251 I N 2.407 123.169 120.570 0.320 0.000 2.389 251 I HA 0.294 4.464 4.170 0.000 0.000 0.288 251 I C -0.209 176.063 176.117 0.259 0.000 0.999 251 I CA -0.837 60.610 61.300 0.246 0.000 1.129 251 I CB 1.743 39.872 38.000 0.216 0.000 1.288 251 I HN 0.560 nan 8.210 nan 0.000 0.444 252 E N 6.208 126.544 120.200 0.226 0.000 2.204 252 E HA 0.221 4.571 4.350 0.000 0.000 0.276 252 E C -0.451 176.163 176.600 0.024 0.000 0.974 252 E CA -0.420 56.026 56.400 0.078 0.000 0.815 252 E CB 0.929 30.696 29.700 0.112 0.000 1.119 252 E HN 0.515 nan 8.360 nan 0.000 0.393 253 E N 2.601 122.826 120.200 0.041 0.000 2.149 253 E HA -0.183 4.167 4.350 0.000 0.000 0.191 253 E C -1.797 174.815 176.600 0.020 0.000 1.384 253 E CA 0.136 56.584 56.400 0.079 0.000 0.698 253 E CB -0.466 29.222 29.700 -0.020 0.000 1.086 253 E HN 0.529 nan 8.360 nan 0.000 0.338 254 P HA -0.117 nan 4.420 nan 0.000 0.220 254 P C 0.610 177.937 177.300 0.046 0.000 1.148 254 P CA 1.282 64.439 63.100 0.095 0.000 0.803 254 P CB 0.368 32.204 31.700 0.227 0.000 0.782 255 L N -1.610 119.549 121.223 -0.108 0.000 2.230 255 L HA 0.442 4.782 4.340 0.000 0.000 0.255 255 L C 0.141 177.046 176.870 0.058 0.000 1.039 255 L CA -1.377 53.414 54.840 -0.082 0.000 0.846 255 L CB 0.510 42.415 42.059 -0.257 0.000 1.419 255 L HN -0.313 nan 8.230 nan 0.000 0.435 256 D N 0.270 120.713 120.400 0.071 0.000 2.571 256 D HA 0.056 4.696 4.640 0.000 0.000 0.231 256 D C 0.985 177.380 176.300 0.159 0.000 1.133 256 D CA 0.795 54.860 54.000 0.110 0.000 0.862 256 D CB 1.352 42.220 40.800 0.114 0.000 1.179 256 D HN 0.622 nan 8.370 nan 0.000 0.474 257 A N 3.518 126.368 122.820 0.050 0.000 2.084 257 A HA -0.205 4.115 4.320 0.000 0.000 0.221 257 A C 1.282 178.624 177.584 -0.404 0.000 1.161 257 A CA 1.263 53.181 52.037 -0.198 0.000 0.653 257 A CB -0.600 18.194 19.000 -0.343 0.000 0.802 257 A HN 0.770 nan 8.150 nan 0.000 0.457 258 Y N -1.120 119.173 120.300 -0.012 0.000 2.458 258 Y HA 0.167 4.717 4.550 0.000 0.000 0.256 258 Y C 0.535 176.445 175.900 0.016 0.000 1.159 258 Y CA -0.519 57.562 58.100 -0.031 0.000 1.261 258 Y CB 0.401 38.838 38.460 -0.039 0.000 1.119 258 Y HN 0.202 nan 8.280 nan 0.000 0.524 259 D N 1.252 121.757 120.400 0.176 0.000 2.551 259 D HA 0.095 4.735 4.640 0.000 0.000 0.223 259 D C 1.171 177.590 176.300 0.198 0.000 1.144 259 D CA 0.271 54.366 54.000 0.159 0.000 1.025 259 D CB -0.329 40.538 40.800 0.112 0.000 1.085 259 D HN 0.316 nan 8.370 nan 0.000 0.506 260 I N 1.184 121.815 120.570 0.102 0.000 2.099 260 I HA -0.278 3.892 4.170 0.000 0.000 0.239 260 I C 2.071 178.232 176.117 0.074 0.000 1.066 260 I CA 1.077 62.410 61.300 0.055 0.000 1.324 260 I CB -0.090 37.911 38.000 0.001 0.000 1.037 260 I HN 0.325 nan 8.210 nan 0.000 0.401 261 E N 0.885 121.116 120.200 0.052 0.000 2.153 261 E HA -0.143 4.207 4.350 0.000 0.000 0.194 261 E C 2.302 178.926 176.600 0.040 0.000 0.988 261 E CA 1.097 57.520 56.400 0.038 0.000 0.811 261 E CB -0.323 29.391 29.700 0.024 0.000 0.746 261 E HN 0.634 nan 8.360 nan 0.000 0.466 262 G N 1.226 110.050 108.800 0.039 0.000 2.421 262 G HA2 -0.267 3.693 3.960 0.000 0.000 0.216 262 G HA3 -0.267 3.693 3.960 0.000 0.000 0.216 262 G C 1.346 176.229 174.900 -0.028 0.000 1.171 262 G CA 0.755 45.849 45.100 -0.009 0.000 0.775 262 G HN 0.278 nan 8.290 nan 0.000 0.543 263 H N 0.761 119.831 119.070 -0.000 0.000 2.321 263 H HA -0.033 4.523 4.556 0.000 0.000 0.300 263 H C 3.050 178.377 175.328 -0.002 0.000 1.087 263 H CA 1.331 57.377 56.048 -0.003 0.000 1.319 263 H CB -0.372 29.370 29.762 -0.034 0.000 1.379 263 H HN 0.374 nan 8.280 nan 0.000 0.501 264 A N 1.141 124.034 122.820 0.121 0.000 1.917 264 A HA -0.286 4.035 4.320 0.000 0.000 0.219 264 A C 2.411 180.021 177.584 0.043 0.000 1.182 264 A CA 2.169 54.243 52.037 0.062 0.000 0.633 264 A CB -0.813 18.210 19.000 0.037 0.000 0.819 264 A HN 0.546 nan 8.150 nan 0.000 0.448 265 Q N -0.475 119.344 119.800 0.032 0.000 2.084 265 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 265 Q C 2.011 178.020 176.000 0.015 0.000 0.978 265 Q CA 1.643 57.456 55.803 0.016 0.000 0.844 265 Q CB -0.250 28.490 28.738 0.004 0.000 0.898 265 Q HN 0.675 nan 8.270 nan 0.000 0.426 266 L N 0.250 121.482 121.223 0.014 0.000 2.056 266 L HA -0.144 4.196 4.340 0.000 0.000 0.207 266 L C 2.641 179.536 176.870 0.041 0.000 1.078 266 L CA 0.954 55.805 54.840 0.018 0.000 0.749 266 L CB -0.622 41.444 42.059 0.011 0.000 0.901 266 L HN 0.338 nan 8.230 nan 0.000 0.433 267 A N 0.045 122.900 122.820 0.058 0.000 1.908 267 A HA -0.203 4.117 4.320 0.000 0.000 0.218 267 A C 2.477 180.089 177.584 0.046 0.000 1.181 267 A CA 1.888 53.964 52.037 0.065 0.000 0.627 267 A CB -0.708 18.332 19.000 0.067 0.000 0.818 267 A HN 0.415 nan 8.150 nan 0.000 0.445 268 A N -0.670 122.170 122.820 0.034 0.000 1.968 268 A HA 0.308 4.628 4.320 0.000 0.000 0.217 268 A C 2.356 179.952 177.584 0.020 0.000 1.169 268 A CA 1.692 53.744 52.037 0.025 0.000 0.638 268 A CB -0.666 18.345 19.000 0.019 0.000 0.812 268 A HN 0.984 nan 8.150 nan 0.000 0.446 269 A N -0.915 121.915 122.820 0.017 0.000 2.021 269 A HA 0.431 4.751 4.320 0.000 0.000 0.216 269 A C 0.899 178.490 177.584 0.012 0.000 1.163 269 A CA 0.335 52.378 52.037 0.009 0.000 0.676 269 A CB -0.176 18.825 19.000 0.001 0.000 0.818 269 A HN 0.406 nan 8.150 nan 0.000 0.453 270 L N -0.834 120.404 121.223 0.024 0.000 2.330 270 L HA 0.376 4.716 4.340 0.000 0.000 0.271 270 L C 0.202 177.097 176.870 0.041 0.000 1.013 270 L CA -0.859 53.999 54.840 0.029 0.000 0.816 270 L CB 1.354 43.437 42.059 0.040 0.000 1.287 270 L HN 0.017 nan 8.230 nan 0.000 0.435 271 D N -0.197 120.226 120.400 0.038 0.000 2.194 271 D HA -0.031 4.609 4.640 0.000 0.000 0.204 271 D C 0.490 176.833 176.300 0.072 0.000 0.964 271 D CA 0.817 54.845 54.000 0.046 0.000 0.846 271 D CB 0.198 41.018 40.800 0.034 0.000 0.962 271 D HN 0.486 nan 8.370 nan 0.000 0.490 272 T N 3.027 117.625 114.554 0.075 0.000 2.908 272 T HA 0.119 4.469 4.350 0.000 0.000 0.301 272 T C -2.337 172.450 174.700 0.144 0.000 1.019 272 T CA -0.822 61.340 62.100 0.103 0.000 1.152 272 T CB 1.116 70.040 68.868 0.093 0.000 0.966 272 T HN -0.060 nan 8.240 nan 0.000 0.540 273 P HA 0.219 nan 4.420 nan 0.000 0.272 273 P C -0.517 176.944 177.300 0.267 0.000 1.223 273 P CA -0.399 62.876 63.100 0.291 0.000 0.784 273 P CB 0.450 32.472 31.700 0.537 0.000 0.923 274 I N 1.464 122.170 120.570 0.228 0.000 2.441 274 I HA 0.606 4.776 4.170 0.000 0.000 0.295 274 I C 0.174 176.354 176.117 0.104 0.000 0.994 274 I CA -0.920 60.481 61.300 0.169 0.000 1.144 274 I CB 1.126 39.218 38.000 0.154 0.000 1.314 274 I HN 0.328 nan 8.210 nan 0.000 0.445 275 A N 4.103 126.897 122.820 -0.043 0.000 2.386 275 A HA 0.886 5.206 4.320 0.000 0.000 0.311 275 A C -0.379 177.075 177.584 -0.216 0.000 1.068 275 A CA -0.496 51.381 52.037 -0.266 0.000 0.743 275 A CB 2.138 20.564 19.000 -0.958 0.000 1.258 275 A HN 0.715 nan 8.150 nan 0.000 0.429 276 T N -0.718 113.687 114.554 -0.249 0.000 2.700 276 T HA 0.588 4.938 4.350 0.000 0.000 0.307 276 T C 0.425 174.958 174.700 -0.279 0.000 1.580 276 T CA 0.738 62.672 62.100 -0.277 0.000 0.992 276 T CB 0.876 69.462 68.868 -0.470 0.000 1.577 276 T HN 2.487 nan 8.240 nan 0.000 0.496 277 G N 1.284 109.898 108.800 -0.309 0.000 2.336 277 G HA2 -0.179 3.781 3.960 0.000 0.000 0.194 277 G HA3 -0.179 3.781 3.960 0.000 0.000 0.194 277 G C 0.797 175.588 174.900 -0.183 0.000 0.999 277 G CA 1.223 46.138 45.100 -0.308 0.000 0.669 277 G HN 1.039 nan 8.290 nan 0.000 0.482 278 E N 0.309 120.408 120.200 -0.168 0.000 2.171 278 E HA -0.129 4.221 4.350 0.000 0.000 0.197 278 E C 2.136 178.617 176.600 -0.198 0.000 0.997 278 E CA 1.701 57.977 56.400 -0.206 0.000 0.810 278 E CB -0.243 29.139 29.700 -0.530 0.000 0.738 278 E HN 0.440 nan 8.360 nan 0.000 0.467 279 M N 0.856 120.327 119.600 -0.216 0.000 2.558 279 M HA 0.188 4.668 4.480 0.000 0.000 0.255 279 M C 0.782 177.004 176.300 -0.131 0.000 1.113 279 M CA 0.379 55.589 55.300 -0.150 0.000 1.097 279 M CB -0.521 31.998 32.600 -0.135 0.000 1.426 279 M HN 0.111 nan 8.290 nan 0.000 0.488 280 L N 1.297 122.378 121.223 -0.236 0.000 2.461 280 L HA 0.054 4.394 4.340 0.000 0.000 0.272 280 L C 1.131 177.997 176.870 -0.007 0.000 1.197 280 L CA 0.099 54.795 54.840 -0.239 0.000 0.836 280 L CB 0.111 41.775 42.059 -0.658 0.000 1.105 280 L HN 0.267 nan 8.230 nan 0.000 0.477 281 T N -2.115 112.465 114.554 0.043 0.000 3.355 281 T HA 0.408 4.758 4.350 0.000 0.000 0.276 281 T C -0.063 174.704 174.700 0.112 0.000 1.003 281 T CA -0.090 62.063 62.100 0.088 0.000 0.943 281 T CB -0.110 68.798 68.868 0.066 0.000 1.158 281 T HN 0.740 nan 8.240 nan 0.000 0.513 282 S N -0.479 115.309 115.700 0.146 0.000 2.686 282 S HA 0.368 4.838 4.470 0.000 0.000 0.273 282 S C -0.015 174.703 174.600 0.196 0.000 1.060 282 S CA -0.853 57.444 58.200 0.161 0.000 0.845 282 S CB -0.032 63.241 63.200 0.121 0.000 1.086 282 S HN 0.100 nan 8.310 nan 0.000 0.461 283 F N 2.323 122.301 119.950 0.046 0.000 2.102 283 F HA 0.046 4.573 4.527 0.000 0.000 0.298 283 F C 2.509 178.326 175.800 0.027 0.000 1.105 283 F CA 1.808 59.816 58.000 0.014 0.000 1.239 283 F CB -0.218 38.763 39.000 -0.032 0.000 0.991 283 F HN 0.618 nan 8.300 nan 0.000 0.474 284 R N 0.908 121.453 120.500 0.074 0.000 2.112 284 R HA -0.229 4.111 4.340 0.000 0.000 0.242 284 R C 2.081 178.296 176.300 -0.141 0.000 1.137 284 R CA 2.233 58.310 56.100 -0.037 0.000 0.944 284 R CB -1.248 29.091 30.300 0.066 0.000 0.857 284 R HN 0.502 nan 8.270 nan 0.000 0.435 285 E N -0.575 119.579 120.200 -0.077 0.000 2.085 285 E HA -0.199 4.151 4.350 0.000 0.000 0.194 285 E C 2.023 178.461 176.600 -0.272 0.000 0.994 285 E CA 1.350 57.678 56.400 -0.120 0.000 0.801 285 E CB -0.249 29.405 29.700 -0.076 0.000 0.743 285 E HN 0.530 nan 8.360 nan 0.000 0.453 286 H N 0.154 119.047 119.070 -0.295 0.000 2.423 286 H HA -0.072 4.484 4.556 0.000 0.000 0.297 286 H C 2.059 177.126 175.328 -0.435 0.000 1.075 286 H CA 1.508 57.340 56.048 -0.360 0.000 1.342 286 H CB 0.130 29.671 29.762 -0.367 0.000 1.395 286 H HN 0.187 nan 8.280 nan 0.000 0.530 287 E N 0.233 120.152 120.200 -0.469 0.000 2.077 287 E HA -0.223 4.127 4.350 0.000 0.000 0.193 287 E C 1.753 178.176 176.600 -0.295 0.000 0.989 287 E CA 0.894 56.994 56.400 -0.500 0.000 0.800 287 E CB 0.210 29.520 29.700 -0.652 0.000 0.746 287 E HN 0.402 nan 8.360 nan 0.000 0.452 288 Q N 0.119 119.782 119.800 -0.228 0.000 2.084 288 Q HA -0.149 4.191 4.340 0.000 0.000 0.202 288 Q C 2.336 178.237 176.000 -0.166 0.000 0.978 288 Q CA 0.944 56.656 55.803 -0.152 0.000 0.844 288 Q CB -0.232 28.447 28.738 -0.099 0.000 0.898 288 Q HN 0.313 nan 8.270 nan 0.000 0.426 289 L N -0.030 121.060 121.223 -0.221 0.000 2.109 289 L HA -0.097 4.243 4.340 0.000 0.000 0.207 289 L C 2.255 178.997 176.870 -0.212 0.000 1.086 289 L CA 1.062 55.766 54.840 -0.227 0.000 0.760 289 L CB -0.375 41.493 42.059 -0.318 0.000 0.910 289 L HN 0.146 nan 8.230 nan 0.000 0.437 290 I N -1.208 119.206 120.570 -0.259 0.000 2.252 290 I HA -0.286 3.884 4.170 0.000 0.000 0.245 290 I C 2.186 178.106 176.117 -0.328 0.000 1.102 290 I CA 1.105 62.212 61.300 -0.321 0.000 1.385 290 I CB -0.229 37.508 38.000 -0.438 0.000 1.064 290 I HN 0.182 nan 8.210 nan 0.000 0.414 291 L N 0.381 121.443 121.223 -0.268 0.000 2.191 291 L HA -0.110 4.230 4.340 0.000 0.000 0.212 291 L C 2.271 179.105 176.870 -0.059 0.000 1.103 291 L CA 1.220 55.982 54.840 -0.130 0.000 0.769 291 L CB -0.792 41.220 42.059 -0.077 0.000 0.908 291 L HN 0.321 nan 8.230 nan 0.000 0.438 292 G N -1.086 107.666 108.800 -0.081 0.000 3.088 292 G HA2 -0.053 3.907 3.960 0.000 0.000 0.212 292 G HA3 -0.053 3.907 3.960 0.000 0.000 0.212 292 G C 0.465 175.346 174.900 -0.032 0.000 1.173 292 G CA -0.125 44.949 45.100 -0.044 0.000 0.779 292 G HN 0.571 nan 8.290 nan 0.000 0.540 293 N N -1.047 117.628 118.700 -0.043 0.000 2.727 293 N HA -0.262 4.478 4.740 0.000 0.000 0.249 293 N C 1.497 176.996 175.510 -0.018 0.000 1.048 293 N CA 0.145 53.184 53.050 -0.019 0.000 0.714 293 N CB -0.702 37.793 38.487 0.014 0.000 0.959 293 N HN 0.414 nan 8.380 nan 0.000 0.544 294 A N -0.309 122.480 122.820 -0.052 0.000 1.930 294 A HA 0.063 4.383 4.320 0.000 0.000 0.217 294 A C 1.159 178.736 177.584 -0.011 0.000 1.175 294 A CA 1.772 53.789 52.037 -0.033 0.000 0.627 294 A CB 0.103 19.017 19.000 -0.143 0.000 0.815 294 A HN 0.645 nan 8.150 nan 0.000 0.443 295 S N -2.569 113.101 115.700 -0.050 0.000 2.570 295 S HA 0.428 4.898 4.470 0.000 0.000 0.270 295 S C -0.479 174.111 174.600 -0.017 0.000 1.149 295 S CA -0.348 57.842 58.200 -0.017 0.000 0.837 295 S CB 1.133 64.295 63.200 -0.064 0.000 1.124 295 S HN 0.168 nan 8.310 nan 0.000 0.465 296 D N -0.056 120.362 120.400 0.030 0.000 2.194 296 D HA 0.141 4.781 4.640 0.000 0.000 0.204 296 D C -0.457 175.744 176.300 -0.165 0.000 0.964 296 D CA 1.275 55.260 54.000 -0.025 0.000 0.846 296 D CB 0.024 40.866 40.800 0.070 0.000 0.962 296 D HN 0.424 nan 8.370 nan 0.000 0.490 297 F N 0.834 120.704 119.950 -0.134 0.000 2.444 297 F HA 0.280 4.807 4.527 0.000 0.000 0.342 297 F C 0.079 175.719 175.800 -0.267 0.000 1.121 297 F CA -0.881 56.983 58.000 -0.226 0.000 0.997 297 F CB 1.983 40.719 39.000 -0.439 0.000 1.130 297 F HN -0.409 nan 8.300 nan 0.000 0.454 298 V N 3.791 123.643 119.914 -0.102 0.000 2.394 298 V HA 0.313 4.433 4.120 0.000 0.000 0.282 298 V C -0.427 175.564 176.094 -0.171 0.000 1.031 298 V CA -0.656 61.556 62.300 -0.146 0.000 0.881 298 V CB 1.446 33.163 31.823 -0.176 0.000 0.982 298 V HN 0.680 nan 8.190 nan 0.000 0.451 299 Q N 5.889 125.607 119.800 -0.137 0.000 2.721 299 Q HA 0.326 4.666 4.340 0.000 0.000 0.257 299 Q C -2.615 173.371 176.000 -0.023 0.000 1.070 299 Q CA -1.685 54.054 55.803 -0.107 0.000 0.910 299 Q CB 1.551 30.216 28.738 -0.122 0.000 1.163 299 Q HN 0.525 nan 8.270 nan 0.000 0.501 300 P HA 0.094 nan 4.420 nan 0.000 0.276 300 P C -0.765 176.598 177.300 0.106 0.000 1.261 300 P CA -0.317 62.622 63.100 -0.268 0.000 0.800 300 P CB 0.855 31.952 31.700 -1.005 0.000 1.066 301 D N -0.009 120.569 120.400 0.297 0.000 2.476 301 D HA 0.303 4.943 4.640 0.000 0.000 0.251 301 D C 0.796 177.446 176.300 0.582 0.000 1.291 301 D CA -0.594 53.717 54.000 0.518 0.000 0.939 301 D CB 1.592 42.703 40.800 0.518 0.000 1.221 301 D HN 0.238 nan 8.370 nan 0.000 0.567 302 A N 5.367 128.644 122.820 0.763 0.000 1.884 302 A HA -0.105 4.215 4.320 0.000 0.000 0.219 302 A C -0.745 176.982 177.584 0.238 0.000 1.197 302 A CA 1.499 53.785 52.037 0.415 0.000 0.637 302 A CB -1.247 17.740 19.000 -0.020 0.000 0.827 302 A HN 0.488 nan 8.150 nan 0.000 0.450 303 P HA -0.153 nan 4.420 nan 0.000 0.215 303 P C 1.599 178.964 177.300 0.108 0.000 1.157 303 P CA 1.257 64.429 63.100 0.119 0.000 0.868 303 P CB -0.133 31.691 31.700 0.207 0.000 0.788 304 R N -0.325 120.270 120.500 0.158 0.000 2.092 304 R HA -0.056 4.284 4.340 0.000 0.000 0.231 304 R C 1.899 178.278 176.300 0.132 0.000 1.119 304 R CA 1.730 57.890 56.100 0.099 0.000 0.970 304 R CB -1.188 29.193 30.300 0.135 0.000 0.864 304 R HN 0.238 nan 8.270 nan 0.000 0.440 305 V N -3.320 116.709 119.914 0.192 0.000 3.623 305 V HA 0.371 4.491 4.120 0.000 0.000 0.271 305 V C 1.035 177.248 176.094 0.197 0.000 1.248 305 V CA 0.884 63.298 62.300 0.190 0.000 1.156 305 V CB 0.295 32.231 31.823 0.189 0.000 0.870 305 V HN 0.432 nan 8.190 nan 0.000 0.453 306 G N -1.792 107.130 108.800 0.204 0.000 2.175 306 G HA2 0.364 4.324 3.960 0.000 0.000 0.182 306 G HA3 0.364 4.324 3.960 0.000 0.000 0.182 306 G C 0.880 175.976 174.900 0.328 0.000 1.003 306 G CA -0.065 45.200 45.100 0.276 0.000 0.666 306 G HN 2.213 nan 8.290 nan 0.000 0.506 307 G N -1.134 107.807 108.800 0.234 0.000 2.422 307 G HA2 0.113 4.073 3.960 0.000 0.000 0.607 307 G HA3 0.113 4.073 3.960 0.000 0.000 0.607 307 G C 0.745 175.738 174.900 0.155 0.000 1.270 307 G CA -0.071 45.148 45.100 0.199 0.000 0.992 307 G HN 0.854 nan 8.290 nan 0.000 0.499 308 I N 0.719 121.320 120.570 0.051 0.000 2.252 308 I HA -0.136 4.034 4.170 0.000 0.000 0.245 308 I C 2.959 179.025 176.117 -0.084 0.000 1.102 308 I CA 1.969 63.169 61.300 -0.166 0.000 1.385 308 I CB -0.433 37.216 38.000 -0.585 0.000 1.064 308 I HN 0.523 nan 8.210 nan 0.000 0.414 309 S N 1.325 117.101 115.700 0.126 0.000 2.359 309 S HA -0.127 4.343 4.470 0.000 0.000 0.222 309 S C -0.302 174.310 174.600 0.020 0.000 1.038 309 S CA 1.913 60.212 58.200 0.163 0.000 1.051 309 S CB -1.514 61.811 63.200 0.208 0.000 0.944 309 S HN 0.387 nan 8.310 nan 0.000 0.433 310 P HA -0.067 nan 4.420 nan 0.000 0.219 310 P C 1.352 178.708 177.300 0.094 0.000 1.150 310 P CA 0.916 64.015 63.100 -0.002 0.000 0.814 310 P CB -0.164 31.553 31.700 0.028 0.000 0.787 311 F N 0.914 120.850 119.950 -0.024 0.000 2.161 311 F HA -0.173 4.354 4.527 0.000 0.000 0.300 311 F C 2.269 178.040 175.800 -0.048 0.000 1.089 311 F CA 1.251 59.225 58.000 -0.043 0.000 1.282 311 F CB -0.641 38.336 39.000 -0.039 0.000 1.010 311 F HN -0.285 nan 8.300 nan 0.000 0.485 312 L N -0.028 121.314 121.223 0.198 0.000 2.046 312 L HA -0.250 4.090 4.340 0.000 0.000 0.208 312 L C 2.384 179.288 176.870 0.057 0.000 1.077 312 L CA 1.567 56.471 54.840 0.107 0.000 0.747 312 L CB -0.663 41.393 42.059 -0.005 0.000 0.896 312 L HN 0.073 nan 8.230 nan 0.000 0.432 313 K N 0.179 120.592 120.400 0.021 0.000 2.097 313 K HA -0.123 4.197 4.320 0.000 0.000 0.206 313 K C 2.043 178.757 176.600 0.190 0.000 1.049 313 K CA 1.226 57.517 56.287 0.006 0.000 0.933 313 K CB -0.125 32.215 32.500 -0.266 0.000 0.717 313 K HN 0.254 nan 8.250 nan 0.000 0.442 314 I N 0.729 121.381 120.570 0.138 0.000 2.252 314 I HA -0.290 3.880 4.170 0.000 0.000 0.245 314 I C 2.409 178.461 176.117 -0.107 0.000 1.102 314 I CA 1.200 62.479 61.300 -0.035 0.000 1.385 314 I CB -0.208 37.544 38.000 -0.413 0.000 1.064 314 I HN 0.196 nan 8.210 nan 0.000 0.414 315 M N 0.375 119.910 119.600 -0.109 0.000 2.080 315 M HA -0.249 4.231 4.480 0.000 0.000 0.260 315 M C 1.831 178.249 176.300 0.197 0.000 1.068 315 M CA 1.874 57.220 55.300 0.078 0.000 1.109 315 M CB -0.487 32.241 32.600 0.213 0.000 1.342 315 M HN 0.182 nan 8.290 nan 0.000 0.405 316 D N 0.346 120.821 120.400 0.124 0.000 2.117 316 D HA -0.140 4.500 4.640 0.000 0.000 0.197 316 D C 1.794 178.165 176.300 0.117 0.000 0.987 316 D CA 1.041 55.099 54.000 0.096 0.000 0.829 316 D CB -0.406 40.437 40.800 0.072 0.000 0.961 316 D HN 0.195 nan 8.370 nan 0.000 0.460 317 L N 1.023 122.333 121.223 0.144 0.000 1.994 317 L HA -0.079 4.261 4.340 0.000 0.000 0.208 317 L C 2.164 179.120 176.870 0.144 0.000 1.071 317 L CA 1.886 56.819 54.840 0.155 0.000 0.745 317 L CB -0.970 41.151 42.059 0.104 0.000 0.892 317 L HN -0.005 nan 8.230 nan 0.000 0.431 318 A N -0.335 122.527 122.820 0.069 0.000 1.873 318 A HA -0.234 4.086 4.320 0.000 0.000 0.218 318 A C 2.471 180.157 177.584 0.171 0.000 1.193 318 A CA 2.476 54.559 52.037 0.076 0.000 0.629 318 A CB -1.413 17.605 19.000 0.030 0.000 0.826 318 A HN 0.620 nan 8.150 nan 0.000 0.447 319 A N -0.482 122.452 122.820 0.189 0.000 1.883 319 A HA -0.225 4.095 4.320 0.000 0.000 0.217 319 A C 2.151 179.743 177.584 0.015 0.000 1.186 319 A CA 2.198 54.250 52.037 0.025 0.000 0.624 319 A CB -0.538 18.351 19.000 -0.185 0.000 0.822 319 A HN 0.578 nan 8.150 nan 0.000 0.444 320 K N -1.270 119.165 120.400 0.058 0.000 2.152 320 K HA -0.214 4.106 4.320 0.000 0.000 0.206 320 K C 1.072 177.644 176.600 -0.047 0.000 1.048 320 K CA 1.698 57.994 56.287 0.015 0.000 0.933 320 K CB -0.205 32.329 32.500 0.056 0.000 0.721 320 K HN 0.652 nan 8.250 nan 0.000 0.447 321 H N -1.184 117.876 119.070 -0.018 0.000 2.538 321 H HA 0.202 4.758 4.556 0.000 0.000 0.286 321 H C 0.681 175.990 175.328 -0.032 0.000 1.035 321 H CA 0.572 56.605 56.048 -0.024 0.000 1.169 321 H CB 0.563 30.308 29.762 -0.028 0.000 1.417 321 H HN 0.473 nan 8.280 nan 0.000 0.567 322 G N 1.189 110.012 108.800 0.038 0.000 2.225 322 G HA2 -0.335 3.625 3.960 0.000 0.000 0.267 322 G HA3 -0.335 3.625 3.960 0.000 0.000 0.267 322 G C 0.153 175.050 174.900 -0.004 0.000 1.024 322 G CA -0.076 45.023 45.100 -0.001 0.000 0.784 322 G HN 0.192 nan 8.290 nan 0.000 0.507 323 R N -0.281 120.235 120.500 0.027 0.000 2.532 323 R HA 0.538 4.878 4.340 0.000 0.000 0.272 323 R C 0.602 176.882 176.300 -0.034 0.000 1.032 323 R CA -0.677 55.396 56.100 -0.046 0.000 1.089 323 R CB 0.625 30.894 30.300 -0.052 0.000 1.098 323 R HN 0.111 nan 8.270 nan 0.000 0.526 324 K N 1.111 121.349 120.400 -0.270 0.000 2.090 324 K HA 0.341 4.661 4.320 0.000 0.000 0.250 324 K C -0.101 176.358 176.600 -0.235 0.000 1.004 324 K CA -0.898 55.224 56.287 -0.275 0.000 0.919 324 K CB 0.761 32.744 32.500 -0.861 0.000 1.045 324 K HN 0.287 nan 8.250 nan 0.000 0.471 325 L N 0.475 121.558 121.223 -0.233 0.000 2.341 325 L HA 0.505 4.845 4.340 0.000 0.000 0.278 325 L C -1.115 175.770 176.870 0.024 0.000 1.005 325 L CA -0.083 54.539 54.840 -0.363 0.000 0.818 325 L CB 1.704 43.138 42.059 -1.042 0.000 1.259 325 L HN 0.700 nan 8.230 nan 0.000 0.418 326 A N 5.831 128.667 122.820 0.027 0.000 2.984 326 A HA 0.668 4.988 4.320 0.000 0.000 0.320 326 A C -2.733 174.879 177.584 0.047 0.000 1.142 326 A CA -1.157 50.958 52.037 0.129 0.000 0.772 326 A CB 0.050 18.984 19.000 -0.109 0.000 1.195 326 A HN 0.506 nan 8.150 nan 0.000 0.459 327 P HA 0.011 nan 4.420 nan 0.000 0.267 327 P C -0.350 176.970 177.300 0.032 0.000 1.200 327 P CA 0.386 63.432 63.100 -0.091 0.000 0.772 327 P CB 0.300 31.818 31.700 -0.302 0.000 0.855 328 H N 4.638 123.686 119.070 -0.037 0.000 2.489 328 H HA 0.264 4.820 4.556 0.000 0.000 0.322 328 H C 0.422 175.989 175.328 0.398 0.000 1.091 328 H CA -0.413 55.752 56.048 0.196 0.000 1.291 328 H CB 0.079 29.953 29.762 0.185 0.000 1.436 328 H HN 0.327 nan 8.280 nan 0.000 0.480 329 F N 2.822 122.508 119.950 -0.440 0.000 2.181 329 F HA -0.385 4.142 4.527 0.000 0.000 0.317 329 F C 0.836 176.613 175.800 -0.039 0.000 0.129 329 F CA 2.033 59.745 58.000 -0.482 0.000 0.911 329 F CB -1.232 37.194 39.000 -0.955 0.000 4.128 329 F HN 0.922 nan 8.300 nan 0.000 0.142 330 A N 0.912 123.268 122.820 -0.773 0.000 2.253 330 A HA -0.235 4.085 4.320 0.000 0.000 0.278 330 A C 1.433 178.816 177.584 -0.335 0.000 1.381 330 A CA 1.842 53.547 52.037 -0.555 0.000 0.771 330 A CB -1.852 16.923 19.000 -0.375 0.000 1.092 330 A HN 1.481 nan 8.150 nan 0.000 0.360 331 M N -1.788 117.672 119.600 -0.234 0.000 2.267 331 M HA -0.172 4.308 4.480 0.000 0.000 0.263 331 M C 1.260 177.516 176.300 -0.074 0.000 1.063 331 M CA 2.318 57.577 55.300 -0.070 0.000 1.090 331 M CB -0.602 31.979 32.600 -0.031 0.000 1.392 331 M HN 0.390 nan 8.290 nan 0.000 0.422 332 E N 1.220 121.335 120.200 -0.142 0.000 2.209 332 E HA -0.098 4.252 4.350 0.000 0.000 0.196 332 E C 2.016 178.644 176.600 0.048 0.000 0.993 332 E CA 1.406 57.741 56.400 -0.108 0.000 0.819 332 E CB -0.318 29.009 29.700 -0.622 0.000 0.745 332 E HN 0.514 nan 8.360 nan 0.000 0.477 333 V N -0.337 119.486 119.914 -0.152 0.000 2.690 333 V HA -0.065 4.055 4.120 0.000 0.000 0.240 333 V C 1.654 177.633 176.094 -0.191 0.000 1.078 333 V CA 0.737 62.919 62.300 -0.197 0.000 1.102 333 V CB -0.359 31.164 31.823 -0.501 0.000 0.800 333 V HN 0.271 nan 8.190 nan 0.000 0.479 334 H N 0.240 119.231 119.070 -0.132 0.000 2.489 334 H HA -0.079 4.477 4.556 0.000 0.000 0.293 334 H C 2.106 177.382 175.328 -0.087 0.000 1.066 334 H CA 1.448 57.405 56.048 -0.152 0.000 1.305 334 H CB -0.217 29.502 29.762 -0.071 0.000 1.386 334 H HN 0.308 nan 8.280 nan 0.000 0.551 335 L N 0.819 122.042 121.223 0.001 0.000 2.042 335 L HA -0.202 4.138 4.340 0.000 0.000 0.210 335 L C 2.261 179.042 176.870 -0.148 0.000 1.076 335 L CA 1.842 56.624 54.840 -0.096 0.000 0.749 335 L CB -0.623 41.317 42.059 -0.198 0.000 0.893 335 L HN 0.257 nan 8.230 nan 0.000 0.432 336 H N -0.582 118.482 119.070 -0.009 0.000 2.357 336 H HA -0.047 4.509 4.556 0.000 0.000 0.301 336 H C 2.334 177.641 175.328 -0.035 0.000 1.082 336 H CA 1.944 57.976 56.048 -0.027 0.000 1.342 336 H CB -0.200 29.531 29.762 -0.052 0.000 1.389 336 H HN 0.378 nan 8.280 nan 0.000 0.511 337 L N 0.798 122.044 121.223 0.038 0.000 2.027 337 L HA -0.155 4.185 4.340 0.000 0.000 0.206 337 L C 2.787 179.737 176.870 0.133 0.000 1.074 337 L CA 1.513 56.355 54.840 0.004 0.000 0.745 337 L CB -0.528 41.369 42.059 -0.270 0.000 0.898 337 L HN 0.275 nan 8.230 nan 0.000 0.433 338 S N 0.136 115.908 115.700 0.119 0.000 2.423 338 S HA -0.103 4.367 4.470 0.000 0.000 0.231 338 S C 2.119 176.804 174.600 0.141 0.000 1.014 338 S CA 0.724 59.010 58.200 0.143 0.000 0.965 338 S CB -0.416 62.847 63.200 0.106 0.000 0.785 338 S HN 0.339 nan 8.310 nan 0.000 0.495 339 A N 1.553 124.425 122.820 0.086 0.000 2.015 339 A HA 0.421 4.741 4.320 0.000 0.000 0.219 339 A C 2.312 179.977 177.584 0.135 0.000 1.163 339 A CA 1.340 53.418 52.037 0.068 0.000 0.646 339 A CB -1.023 17.988 19.000 0.020 0.000 0.806 339 A HN 0.853 nan 8.150 nan 0.000 0.448 340 A N -2.270 120.649 122.820 0.165 0.000 2.218 340 A HA 0.284 4.604 4.320 0.000 0.000 0.209 340 A C 0.678 178.456 177.584 0.323 0.000 1.168 340 A CA -0.168 51.992 52.037 0.204 0.000 0.804 340 A CB -0.360 18.718 19.000 0.130 0.000 0.834 340 A HN 0.453 nan 8.150 nan 0.000 0.482 341 Y N 1.609 121.990 120.300 0.136 0.000 2.425 341 Y HA 0.217 4.767 4.550 0.000 0.000 0.331 341 Y C -1.176 174.676 175.900 -0.079 0.000 1.157 341 Y CA -1.912 56.225 58.100 0.061 0.000 1.372 341 Y CB 0.960 39.448 38.460 0.047 0.000 1.253 341 Y HN 0.107 nan 8.280 nan 0.000 0.536 342 P HA -0.154 nan 4.420 nan 0.000 0.217 342 P C -0.229 176.745 177.300 -0.544 0.000 1.150 342 P CA 1.419 63.977 63.100 -0.904 0.000 0.832 342 P CB 0.507 31.769 31.700 -0.731 0.000 0.787 343 L N -0.246 120.732 121.223 -0.409 0.000 2.360 343 L HA 0.336 4.676 4.340 0.000 0.000 0.271 343 L C 0.778 177.713 176.870 0.110 0.000 1.057 343 L CA -1.159 53.631 54.840 -0.082 0.000 0.803 343 L CB 0.340 42.405 42.059 0.010 0.000 1.207 343 L HN -0.194 nan 8.230 nan 0.000 0.445 344 E N 4.015 124.243 120.200 0.047 0.000 2.498 344 E HA 0.060 4.410 4.350 0.000 0.000 0.252 344 E C -2.269 174.390 176.600 0.098 0.000 1.025 344 E CA -0.791 55.627 56.400 0.031 0.000 0.938 344 E CB 0.332 30.019 29.700 -0.022 0.000 0.947 344 E HN 0.179 nan 8.360 nan 0.000 0.478 345 P HA 0.399 nan 4.420 nan 0.000 0.307 345 P C -1.109 176.234 177.300 0.071 0.000 1.307 345 P CA -0.780 62.412 63.100 0.153 0.000 0.814 345 P CB 0.780 32.555 31.700 0.124 0.000 1.311 346 W N -0.760 120.692 121.300 0.254 0.000 2.844 346 W HA 0.565 5.225 4.660 0.000 0.000 0.340 346 W C -0.880 175.800 176.519 0.269 0.000 1.093 346 W CA -0.519 57.014 57.345 0.314 0.000 1.212 346 W CB 1.892 31.670 29.460 0.529 0.000 1.422 346 W HN 0.130 nan 8.180 nan 0.000 0.515 347 L N 2.284 123.797 121.223 0.483 0.000 2.346 347 L HA 0.488 4.828 4.340 0.000 0.000 0.276 347 L C -0.361 176.576 176.870 0.112 0.000 1.006 347 L CA -0.643 54.354 54.840 0.262 0.000 0.817 347 L CB 1.684 43.822 42.059 0.131 0.000 1.272 347 L HN 0.458 nan 8.230 nan 0.000 0.421 348 E N 3.723 123.915 120.200 -0.014 0.000 2.174 348 E HA 0.188 4.538 4.350 0.000 0.000 0.282 348 E C -1.315 175.198 176.600 -0.144 0.000 0.992 348 E CA -0.548 55.618 56.400 -0.389 0.000 0.803 348 E CB 0.586 30.251 29.700 -0.058 0.000 1.090 348 E HN 0.675 nan 8.360 nan 0.000 0.396 349 H N 5.128 123.993 119.070 -0.342 0.000 2.457 349 H HA 0.369 4.925 4.556 0.000 0.000 0.335 349 H C -1.621 173.585 175.328 -0.204 0.000 1.115 349 H CA -0.368 55.587 56.048 -0.155 0.000 1.219 349 H CB 0.485 30.168 29.762 -0.132 0.000 1.471 349 H HN 0.474 nan 8.280 nan 0.000 0.491 350 F N 2.339 121.683 119.950 -1.011 0.000 2.601 350 F HA 0.116 4.643 4.527 0.000 0.000 0.309 350 F C 1.072 176.354 175.800 -0.864 0.000 1.089 350 F CA -0.722 56.765 58.000 -0.856 0.000 0.940 350 F CB 2.031 40.598 39.000 -0.722 0.000 1.273 350 F HN 0.602 nan 8.300 nan 0.000 0.450 351 E N 0.918 120.982 120.200 -0.227 0.000 2.472 351 E HA -0.045 4.305 4.350 0.000 0.000 0.196 351 E C 1.012 177.763 176.600 0.253 0.000 1.033 351 E CA 0.315 56.750 56.400 0.058 0.000 0.886 351 E CB -0.094 29.744 29.700 0.231 0.000 0.944 351 E HN 0.662 nan 8.360 nan 0.000 0.492 352 W N 1.990 123.342 121.300 0.087 0.000 2.290 352 W HA -0.134 4.526 4.660 0.000 0.000 0.311 352 W C 2.081 178.587 176.519 -0.022 0.000 1.238 352 W CA 0.845 58.224 57.345 0.057 0.000 1.255 352 W CB -0.984 28.543 29.460 0.111 0.000 1.145 352 W HN 0.089 nan 8.180 nan 0.000 0.506 353 L N 0.394 121.699 121.223 0.138 0.000 2.591 353 L HA -0.007 4.333 4.340 0.000 0.000 0.228 353 L C 1.837 178.693 176.870 -0.022 0.000 1.133 353 L CA 0.105 54.924 54.840 -0.035 0.000 0.880 353 L CB -0.811 41.152 42.059 -0.160 0.000 1.033 353 L HN -0.060 nan 8.230 nan 0.000 0.450 354 N N 1.325 120.076 118.700 0.085 0.000 2.060 354 N HA -0.165 4.575 4.740 0.000 0.000 0.195 354 N C -0.719 174.840 175.510 0.081 0.000 1.028 354 N CA 1.561 54.690 53.050 0.132 0.000 0.861 354 N CB -1.480 37.102 38.487 0.158 0.000 1.029 354 N HN 0.255 nan 8.380 nan 0.000 0.428 355 P HA -0.027 nan 4.420 nan 0.000 0.225 355 P C 1.329 178.550 177.300 -0.132 0.000 1.148 355 P CA 0.689 63.804 63.100 0.026 0.000 0.779 355 P CB -0.019 31.795 31.700 0.190 0.000 0.780 356 L N -3.067 117.963 121.223 -0.321 0.000 2.291 356 L HA -0.004 4.336 4.340 0.000 0.000 0.214 356 L C 0.560 176.942 176.870 -0.814 0.000 1.120 356 L CA 0.679 55.103 54.840 -0.694 0.000 0.799 356 L CB -0.390 40.931 42.059 -1.231 0.000 0.925 356 L HN -0.067 nan 8.230 nan 0.000 0.446 357 F N -1.692 118.247 119.950 -0.020 0.000 2.579 357 F HA 0.292 4.819 4.527 0.000 0.000 0.324 357 F C 1.101 176.961 175.800 0.099 0.000 1.058 357 F CA -1.038 56.999 58.000 0.061 0.000 0.944 357 F CB 0.780 39.846 39.000 0.110 0.000 1.245 357 F HN -0.272 nan 8.300 nan 0.000 0.477 358 N N -0.432 118.461 118.700 0.322 0.000 2.354 358 N HA -0.026 4.714 4.740 0.000 0.000 0.179 358 N C -0.629 175.008 175.510 0.212 0.000 1.021 358 N CA 0.521 53.690 53.050 0.197 0.000 0.887 358 N CB 0.119 38.691 38.487 0.142 0.000 0.974 358 N HN 0.538 nan 8.380 nan 0.000 0.437 359 E N 0.590 120.974 120.200 0.306 0.000 2.214 359 E HA 0.288 4.638 4.350 0.000 0.000 0.274 359 E C -0.616 176.196 176.600 0.354 0.000 0.977 359 E CA -0.484 56.055 56.400 0.232 0.000 0.827 359 E CB 1.071 30.816 29.700 0.076 0.000 1.130 359 E HN -0.043 nan 8.360 nan 0.000 0.394 360 Q N 1.245 121.187 119.800 0.237 0.000 2.345 360 Q HA 0.450 4.790 4.340 0.000 0.000 0.268 360 Q C -0.446 175.679 176.000 0.209 0.000 1.054 360 Q CA -0.666 55.299 55.803 0.269 0.000 0.835 360 Q CB 1.883 30.737 28.738 0.192 0.000 1.339 360 Q HN 0.519 nan 8.270 nan 0.000 0.447 361 L N 1.102 122.479 121.223 0.255 0.000 2.417 361 L HA 0.204 4.544 4.340 0.000 0.000 0.268 361 L C 0.815 177.780 176.870 0.159 0.000 1.158 361 L CA -0.190 54.763 54.840 0.189 0.000 0.819 361 L CB 0.474 42.669 42.059 0.228 0.000 1.112 361 L HN 0.595 nan 8.230 nan 0.000 0.458 362 E N 3.283 123.571 120.200 0.148 0.000 2.152 362 E HA 0.245 4.595 4.350 0.000 0.000 0.285 362 E C -1.284 175.451 176.600 0.224 0.000 1.043 362 E CA -0.808 55.681 56.400 0.148 0.000 0.839 362 E CB 1.224 30.983 29.700 0.099 0.000 1.069 362 E HN 0.313 nan 8.360 nan 0.000 0.399 363 L N 5.814 127.140 121.223 0.171 0.000 2.265 363 L HA 0.486 4.826 4.340 0.000 0.000 0.289 363 L C -0.967 176.008 176.870 0.176 0.000 1.033 363 L CA -0.160 54.785 54.840 0.174 0.000 0.814 363 L CB 0.960 43.068 42.059 0.081 0.000 1.203 363 L HN 0.655 nan 8.230 nan 0.000 0.423 364 R N 3.608 124.274 120.500 0.277 0.000 2.561 364 R HA 0.284 4.624 4.340 0.000 0.000 0.266 364 R C -0.784 175.695 176.300 0.299 0.000 1.091 364 R CA -0.407 55.830 56.100 0.229 0.000 0.927 364 R CB 1.065 31.435 30.300 0.116 0.000 1.240 364 R HN 0.670 nan 8.270 nan 0.000 0.449 365 D N 2.710 123.225 120.400 0.191 0.000 2.708 365 D HA -0.165 4.475 4.640 0.000 0.000 0.236 365 D C 0.736 177.130 176.300 0.156 0.000 1.146 365 D CA 2.523 56.629 54.000 0.178 0.000 0.662 365 D CB -0.949 39.975 40.800 0.207 0.000 1.059 365 D HN 1.072 nan 8.370 nan 0.000 0.428 366 G N -0.699 108.187 108.800 0.143 0.000 2.184 366 G HA2 -0.359 3.601 3.960 0.000 0.000 0.264 366 G HA3 -0.359 3.601 3.960 0.000 0.000 0.264 366 G C 0.414 175.331 174.900 0.027 0.000 0.975 366 G CA 0.617 45.776 45.100 0.098 0.000 0.642 366 G HN 0.682 nan 8.290 nan 0.000 0.536 367 R N -1.302 119.220 120.500 0.038 0.000 2.807 367 R HA 0.748 5.088 4.340 0.000 0.000 0.276 367 R C -0.723 175.542 176.300 -0.058 0.000 0.979 367 R CA -1.164 54.865 56.100 -0.118 0.000 0.928 367 R CB 1.333 31.416 30.300 -0.361 0.000 1.191 367 R HN 0.129 nan 8.270 nan 0.000 0.471 368 M N 1.695 121.216 119.600 -0.133 0.000 2.180 368 M HA 0.317 4.797 4.480 0.000 0.000 0.350 368 M C -1.688 174.529 176.300 -0.137 0.000 1.125 368 M CA -0.573 54.724 55.300 -0.004 0.000 1.031 368 M CB 0.740 33.351 32.600 0.019 0.000 1.623 368 M HN 0.426 nan 8.290 nan 0.000 0.451 369 W N 5.665 126.959 121.300 -0.010 0.000 2.438 369 W HA 0.538 5.198 4.660 0.000 0.000 0.324 369 W C -0.491 176.003 176.519 -0.042 0.000 1.119 369 W CA -0.407 56.925 57.345 -0.021 0.000 1.221 369 W CB 0.410 29.863 29.460 -0.012 0.000 1.253 369 W HN 0.461 nan 8.180 nan 0.000 0.555 370 I N 3.744 124.391 120.570 0.128 0.000 2.396 370 I HA 0.047 4.217 4.170 0.000 0.000 0.289 370 I C 1.034 177.212 176.117 0.100 0.000 1.056 370 I CA -0.243 61.081 61.300 0.039 0.000 1.365 370 I CB 0.167 38.172 38.000 0.009 0.000 1.407 370 I HN 0.437 nan 8.210 nan 0.000 0.509 371 S N 3.931 119.659 115.700 0.047 0.000 2.634 371 S HA 0.059 4.529 4.470 0.000 0.000 0.261 371 S C 0.857 175.490 174.600 0.055 0.000 1.271 371 S CA -0.478 57.744 58.200 0.037 0.000 0.985 371 S CB 1.023 64.204 63.200 -0.031 0.000 0.968 371 S HN 0.745 nan 8.310 nan 0.000 0.568 372 D N -0.678 119.748 120.400 0.044 0.000 2.340 372 D HA -0.025 4.615 4.640 0.000 0.000 0.220 372 D C 0.330 176.684 176.300 0.089 0.000 1.039 372 D CA -0.080 53.965 54.000 0.075 0.000 0.866 372 D CB -0.324 40.510 40.800 0.057 0.000 0.913 372 D HN 0.435 nan 8.370 nan 0.000 0.523 373 R N 0.516 121.027 120.500 0.018 0.000 2.590 373 R HA 0.170 4.510 4.340 0.000 0.000 0.274 373 R C 0.249 176.617 176.300 0.114 0.000 1.061 373 R CA -0.078 56.002 56.100 -0.033 0.000 1.081 373 R CB 0.371 30.603 30.300 -0.113 0.000 0.984 373 R HN 0.361 nan 8.270 nan 0.000 0.448 374 H N 0.251 119.315 119.070 -0.011 0.000 2.690 374 H HA 0.162 4.718 4.556 0.000 0.000 0.365 374 H C 1.342 176.652 175.328 -0.030 0.000 1.142 374 H CA -0.047 55.998 56.048 -0.005 0.000 1.417 374 H CB 0.842 30.618 29.762 0.023 0.000 1.446 374 H HN 0.848 nan 8.280 nan 0.000 0.599 375 G N 0.763 109.603 108.800 0.067 0.000 2.574 375 G HA2 -0.346 3.614 3.960 0.000 0.000 0.286 375 G HA3 -0.346 3.614 3.960 0.000 0.000 0.286 375 G C 0.928 175.716 174.900 -0.186 0.000 1.212 375 G CA 0.435 45.514 45.100 -0.034 0.000 0.979 375 G HN 0.567 nan 8.290 nan 0.000 0.557 376 L N 1.783 122.945 121.223 -0.102 0.000 2.201 376 L HA 0.264 4.604 4.340 0.000 0.000 0.212 376 L C 2.457 179.346 176.870 0.032 0.000 1.105 376 L CA 1.342 56.167 54.840 -0.024 0.000 0.775 376 L CB -0.693 41.471 42.059 0.175 0.000 0.913 376 L HN 2.126 nan 8.230 nan 0.000 0.440 377 G N -0.426 108.324 108.800 -0.085 0.000 2.149 377 G HA2 -0.278 3.682 3.960 0.000 0.000 0.235 377 G HA3 -0.278 3.682 3.960 0.000 0.000 0.235 377 G C -0.215 174.319 174.900 -0.609 0.000 1.018 377 G CA -0.295 44.629 45.100 -0.294 0.000 0.728 377 G HN 0.178 nan 8.290 nan 0.000 0.508 378 F N -0.050 119.879 119.950 -0.035 0.000 2.588 378 F HA 0.753 5.280 4.527 0.000 0.000 0.310 378 F C 0.445 176.286 175.800 0.068 0.000 1.082 378 F CA -0.163 57.792 58.000 -0.075 0.000 0.929 378 F CB 2.379 41.085 39.000 -0.490 0.000 1.254 378 F HN 0.291 nan 8.300 nan 0.000 0.455 379 T N 0.098 114.874 114.554 0.371 0.000 2.876 379 T HA 0.691 5.041 4.350 0.000 0.000 0.289 379 T C -0.721 174.205 174.700 0.376 0.000 1.014 379 T CA -0.901 61.380 62.100 0.302 0.000 0.986 379 T CB 1.203 70.181 68.868 0.184 0.000 1.021 379 T HN 0.519 nan 8.240 nan 0.000 0.458 380 L N 3.371 124.771 121.223 0.294 0.000 2.499 380 L HA 0.317 4.657 4.340 0.000 0.000 0.273 380 L C 1.356 178.282 176.870 0.093 0.000 1.195 380 L CA -0.432 54.521 54.840 0.189 0.000 0.882 380 L CB 0.526 42.667 42.059 0.137 0.000 1.133 380 L HN 0.999 nan 8.230 nan 0.000 0.483 381 S N 1.083 116.784 115.700 0.003 0.000 2.669 381 S HA 0.118 4.588 4.470 0.000 0.000 0.270 381 S C 0.777 175.329 174.600 -0.080 0.000 1.225 381 S CA -0.597 57.581 58.200 -0.035 0.000 0.991 381 S CB 1.688 64.835 63.200 -0.087 0.000 0.987 381 S HN 0.651 nan 8.310 nan 0.000 0.552 382 E N 0.374 120.518 120.200 -0.092 0.000 2.150 382 E HA -0.149 4.201 4.350 0.000 0.000 0.193 382 E C 1.964 178.443 176.600 -0.202 0.000 0.985 382 E CA 1.460 57.794 56.400 -0.111 0.000 0.814 382 E CB -0.447 29.195 29.700 -0.097 0.000 0.752 382 E HN 0.731 nan 8.360 nan 0.000 0.466 383 Q N 0.041 119.659 119.800 -0.303 0.000 2.124 383 Q HA -0.011 4.329 4.340 0.000 0.000 0.202 383 Q C 1.928 177.600 176.000 -0.546 0.000 0.977 383 Q CA 1.929 57.383 55.803 -0.582 0.000 0.850 383 Q CB -0.653 27.639 28.738 -0.743 0.000 0.901 383 Q HN 0.334 nan 8.270 nan 0.000 0.429 384 A N 0.213 122.863 122.820 -0.283 0.000 1.933 384 A HA -0.174 4.146 4.320 0.000 0.000 0.218 384 A C 1.955 179.512 177.584 -0.044 0.000 1.175 384 A CA 1.374 53.345 52.037 -0.110 0.000 0.628 384 A CB -0.367 18.551 19.000 -0.137 0.000 0.814 384 A HN 0.229 nan 8.150 nan 0.000 0.444 385 R N -0.418 120.037 120.500 -0.075 0.000 2.073 385 R HA 0.005 4.345 4.340 0.000 0.000 0.229 385 R C 2.178 178.459 176.300 -0.031 0.000 1.120 385 R CA 1.280 57.363 56.100 -0.028 0.000 0.967 385 R CB -0.725 29.559 30.300 -0.026 0.000 0.862 385 R HN 0.556 nan 8.270 nan 0.000 0.436 386 R N -0.514 119.917 120.500 -0.116 0.000 2.096 386 R HA -0.111 4.229 4.340 0.000 0.000 0.235 386 R C 1.539 177.857 176.300 0.029 0.000 1.127 386 R CA 1.065 57.097 56.100 -0.114 0.000 0.968 386 R CB -0.038 30.097 30.300 -0.275 0.000 0.861 386 R HN 0.254 nan 8.270 nan 0.000 0.440 387 W N 0.622 121.904 121.300 -0.031 0.000 3.180 387 W HA 0.119 4.779 4.660 0.000 0.000 0.254 387 W C 0.085 176.600 176.519 -0.006 0.000 1.318 387 W CA 0.052 57.387 57.345 -0.017 0.000 1.608 387 W CB -0.471 28.965 29.460 -0.039 0.000 1.124 387 W HN -0.162 nan 8.180 nan 0.000 0.694 388 T N 1.353 116.010 114.554 0.171 0.000 2.814 388 T HA 0.069 4.419 4.350 0.000 0.000 0.297 388 T C 1.189 175.935 174.700 0.078 0.000 0.956 388 T CA 0.366 62.516 62.100 0.084 0.000 1.123 388 T CB 1.593 70.487 68.868 0.043 0.000 0.902 388 T HN 0.123 nan 8.240 nan 0.000 0.528 389 Q N 1.933 121.769 119.800 0.059 0.000 2.394 389 Q HA 0.330 4.670 4.340 0.000 0.000 0.218 389 Q C 0.025 176.013 176.000 -0.019 0.000 0.907 389 Q CA 0.486 56.323 55.803 0.057 0.000 0.919 389 Q CB 0.502 29.327 28.738 0.146 0.000 1.051 389 Q HN 0.533 nan 8.270 nan 0.000 0.538 390 L N -0.460 120.685 121.223 -0.130 0.000 2.371 390 L HA 0.628 4.968 4.340 0.000 0.000 0.262 390 L C -0.572 176.201 176.870 -0.161 0.000 1.006 390 L CA -0.643 54.088 54.840 -0.183 0.000 0.818 390 L CB 2.566 44.389 42.059 -0.394 0.000 1.354 390 L HN -0.202 nan 8.230 nan 0.000 0.415 391 T N 0.464 115.044 114.554 0.043 0.000 2.840 391 T HA 0.699 5.049 4.350 0.000 0.000 0.317 391 T C -1.677 173.123 174.700 0.165 0.000 1.401 391 T CA -0.434 61.752 62.100 0.143 0.000 1.028 391 T CB 1.350 70.265 68.868 0.078 0.000 1.317 391 T HN 0.940 nan 8.240 nan 0.000 0.495 392 C N 1.602 120.970 119.300 0.115 0.000 3.285 392 C HA 0.935 5.395 4.460 0.000 0.000 0.325 392 C C -1.212 173.624 174.990 -0.256 0.000 1.304 392 C CA -0.844 58.121 59.018 -0.088 0.000 1.319 392 C CB 1.061 28.729 27.740 -0.119 0.000 1.640 392 C HN 1.012 nan 8.230 nan 0.000 0.477 393 E N -0.050 119.836 120.200 -0.522 0.000 2.393 393 E HA 0.785 5.135 4.350 0.000 0.000 0.273 393 E C -1.785 174.253 176.600 -0.936 0.000 0.918 393 E CA -0.373 55.697 56.400 -0.550 0.000 0.773 393 E CB 2.472 32.080 29.700 -0.153 0.000 1.275 393 E HN 0.612 nan 8.360 nan 0.000 0.451 394 F N 0.033 119.845 119.950 -0.230 0.000 2.578 394 F HA 0.597 5.124 4.527 0.000 0.000 0.311 394 F C 0.798 176.579 175.800 -0.033 0.000 1.094 394 F CA -0.068 57.866 58.000 -0.111 0.000 0.923 394 F CB 2.161 41.081 39.000 -0.134 0.000 1.230 394 F HN 0.734 nan 8.300 nan 0.000 0.450 395 G N 2.157 111.089 108.800 0.220 0.000 2.553 395 G HA2 -0.141 3.819 3.960 0.000 0.000 0.242 395 G HA3 -0.141 3.819 3.960 0.000 0.000 0.242 395 G C -1.149 173.945 174.900 0.324 0.000 1.277 395 G CA -0.287 44.957 45.100 0.240 0.000 0.910 395 G HN 0.867 nan 8.290 nan 0.000 0.576 396 K N 0.112 120.717 120.400 0.341 0.000 2.513 396 K HA 0.497 4.817 4.320 0.000 0.000 0.251 396 K C 0.221 176.881 176.600 0.099 0.000 0.939 396 K CA -0.832 55.597 56.287 0.237 0.000 0.793 396 K CB 1.243 33.807 32.500 0.107 0.000 1.241 396 K HN 0.686 nan 8.250 nan 0.000 0.431 397 R N 3.513 123.856 120.500 -0.262 0.000 2.504 397 R HA 0.023 4.363 4.340 0.000 0.000 0.291 397 R C -2.008 174.178 176.300 -0.190 0.000 0.974 397 R CA -0.872 54.928 56.100 -0.500 0.000 1.077 397 R CB -0.227 29.641 30.300 -0.720 0.000 0.926 397 R HN 0.435 nan 8.270 nan 0.000 0.407 398 P HA 0.000 nan 4.420 nan 0.000 0.216 398 P CA 0.000 63.067 63.100 -0.055 0.000 0.800 398 P CB 0.000 31.687 31.700 -0.022 0.000 0.726