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 3g8c_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLDKIVIANR GEIALRILRA CKELGIKTVA VHSSADRDLK HVLLADETVC DATA SEQUENCE IGPAPSVKSY LNIPAIISAA EITGAVAIHP GYGFLSENAN FAEQVERSGF DATA SEQUENCE IFIGPKAETI RLMGDKVSAI AAMKKAGVPC VPGSDGPLGD DMDKNRAIAK DATA SEQUENCE RIGYPVIIKA SGGGGGRGMR VVRGDAELAQ SISMTRAEAK AAFSNDMVYM DATA SEQUENCE EKYLENPRHV EIQVLADGQG NAIYLAERDC SMQRRHQKVV EEAPAPGITP DATA SEQUENCE ELRRYIGERC AKACVDIGYR GAGTFEFLFE NGEFYFIEMN TRIQVEHPVT DATA SEQUENCE EMITGVDLIK EQLRIAAGQP LSIKQEEVHV RGHAVECRIN AEDPNTFLPS DATA SEQUENCE PGKITRFHAP GGFGVRWESH IYAGYTVPPY YDSMIGKLIC YGENRDVAIA DATA SEQUENCE RMKNALQELI IDGIKTNVDL QIRIMNDENF QHGGTNIHYL EKKL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 L N 1.514 122.741 121.223 0.006 0.000 2.490 2 L HA 0.046 4.371 4.340 -0.026 0.000 0.274 2 L C 1.262 178.142 176.870 0.018 0.000 1.201 2 L CA 0.113 54.961 54.840 0.013 0.000 0.869 2 L CB -0.067 42.003 42.059 0.018 0.000 1.123 2 L HN 0.801 nan 8.230 nan 0.000 0.484 3 D N 2.041 122.453 120.400 0.021 0.000 2.117 3 D HA -0.103 4.521 4.640 -0.026 0.000 0.198 3 D C 0.489 176.806 176.300 0.028 0.000 0.982 3 D CA 1.469 55.481 54.000 0.021 0.000 0.828 3 D CB 0.390 41.202 40.800 0.020 0.000 0.967 3 D HN 0.493 nan 8.370 nan 0.000 0.464 4 K N -0.397 120.027 120.400 0.040 0.000 2.561 4 K HA 0.343 4.648 4.320 -0.026 0.000 0.254 4 K C -1.589 175.048 176.600 0.061 0.000 0.942 4 K CA -0.789 55.526 56.287 0.047 0.000 0.818 4 K CB 1.199 33.729 32.500 0.051 0.000 1.306 4 K HN 0.183 nan 8.250 nan 0.000 0.435 5 I N 0.299 120.900 120.570 0.052 0.000 2.785 5 I HA 0.574 4.728 4.170 -0.026 0.000 0.302 5 I C -1.125 175.018 176.117 0.044 0.000 1.069 5 I CA -1.056 60.276 61.300 0.053 0.000 1.045 5 I CB 2.200 40.228 38.000 0.047 0.000 1.236 5 I HN 0.186 nan 8.210 nan 0.000 0.429 6 V N 5.657 125.589 119.914 0.029 0.000 2.432 6 V HA 0.343 4.448 4.120 -0.026 0.000 0.275 6 V C 0.282 176.400 176.094 0.041 0.000 1.043 6 V CA -0.325 61.989 62.300 0.024 0.000 0.925 6 V CB 1.263 33.075 31.823 -0.019 0.000 0.985 6 V HN 0.499 nan 8.190 nan 0.000 0.466 7 I N 4.625 125.223 120.570 0.046 0.000 2.281 7 I HA 0.318 4.473 4.170 -0.026 0.000 0.293 7 I C 0.947 177.084 176.117 0.033 0.000 1.085 7 I CA -0.028 61.280 61.300 0.014 0.000 1.257 7 I CB 1.022 39.004 38.000 -0.032 0.000 1.430 7 I HN 0.680 nan 8.210 nan 0.000 0.489 8 A N 6.113 128.962 122.820 0.048 0.000 3.135 8 A HA 0.313 4.618 4.320 -0.026 0.000 0.253 8 A C 0.195 177.788 177.584 0.016 0.000 1.638 8 A CA -0.009 52.066 52.037 0.062 0.000 1.295 8 A CB -0.585 18.486 19.000 0.118 0.000 1.106 8 A HN 0.775 nan 8.150 nan 0.000 0.648 9 N N 0.129 118.795 118.700 -0.058 0.000 3.526 9 N HA 0.469 5.193 4.740 -0.026 0.000 0.328 9 N C -0.914 174.381 175.510 -0.358 0.000 1.601 9 N CA -0.387 52.548 53.050 -0.192 0.000 0.834 9 N CB 1.335 39.700 38.487 -0.204 0.000 1.983 9 N HN 0.627 nan 8.380 nan 0.000 0.579 10 R N -1.059 119.164 120.500 -0.463 0.000 2.781 10 R HA 0.690 5.015 4.340 -0.026 0.000 0.268 10 R C 0.466 176.455 176.300 -0.520 0.000 1.047 10 R CA -0.067 55.748 56.100 -0.476 0.000 0.925 10 R CB 0.269 30.158 30.300 -0.684 0.000 1.246 10 R HN 0.685 nan 8.270 nan 0.000 0.456 11 G N 1.056 109.520 108.800 -0.560 0.000 2.547 11 G HA2 -0.447 3.497 3.960 -0.026 0.000 0.271 11 G HA3 -0.447 3.497 3.960 -0.026 0.000 0.271 11 G C 0.619 175.088 174.900 -0.718 0.000 1.209 11 G CA 0.975 45.474 45.100 -1.002 0.000 0.959 11 G HN 1.005 nan 8.290 nan 0.000 0.563 12 E N -0.299 119.657 120.200 -0.406 0.000 2.106 12 E HA 0.089 4.424 4.350 -0.026 0.000 0.192 12 E C 2.477 178.950 176.600 -0.213 0.000 0.984 12 E CA 1.956 58.278 56.400 -0.130 0.000 0.806 12 E CB -0.163 29.532 29.700 -0.009 0.000 0.750 12 E HN 0.783 nan 8.360 nan 0.000 0.458 13 I N 0.838 121.228 120.570 -0.300 0.000 2.394 13 I HA -0.023 4.131 4.170 -0.026 0.000 0.251 13 I C 2.186 178.036 176.117 -0.445 0.000 1.136 13 I CA 1.188 62.256 61.300 -0.386 0.000 1.425 13 I CB -0.589 36.928 38.000 -0.804 0.000 1.079 13 I HN 0.242 nan 8.210 nan 0.000 0.425 14 A N -0.017 122.472 122.820 -0.550 0.000 1.898 14 A HA -0.177 4.128 4.320 -0.026 0.000 0.216 14 A C 2.213 179.475 177.584 -0.536 0.000 1.181 14 A CA 1.790 53.399 52.037 -0.713 0.000 0.620 14 A CB -1.043 17.165 19.000 -1.320 0.000 0.819 14 A HN 0.462 nan 8.150 nan 0.000 0.442 15 L N -0.183 120.816 121.223 -0.374 0.000 2.046 15 L HA -0.100 4.225 4.340 -0.026 0.000 0.208 15 L C 2.408 179.207 176.870 -0.117 0.000 1.077 15 L CA 2.420 57.178 54.840 -0.136 0.000 0.747 15 L CB -0.643 41.381 42.059 -0.058 0.000 0.896 15 L HN 0.429 nan 8.230 nan 0.000 0.432 16 R N 0.073 120.488 120.500 -0.142 0.000 2.083 16 R HA -0.152 4.173 4.340 -0.026 0.000 0.237 16 R C 2.109 178.340 176.300 -0.115 0.000 1.137 16 R CA 2.251 58.298 56.100 -0.087 0.000 0.951 16 R CB -0.802 29.476 30.300 -0.037 0.000 0.851 16 R HN 0.521 nan 8.270 nan 0.000 0.434 17 I N 0.193 120.634 120.570 -0.215 0.000 2.252 17 I HA -0.196 3.959 4.170 -0.026 0.000 0.245 17 I C 2.304 178.341 176.117 -0.134 0.000 1.102 17 I CA 0.946 62.097 61.300 -0.247 0.000 1.385 17 I CB -0.291 37.435 38.000 -0.457 0.000 1.064 17 I HN 0.220 nan 8.210 nan 0.000 0.414 18 L N 0.911 122.070 121.223 -0.107 0.000 2.042 18 L HA -0.245 4.080 4.340 -0.026 0.000 0.210 18 L C 2.781 179.640 176.870 -0.018 0.000 1.076 18 L CA 1.691 56.513 54.840 -0.030 0.000 0.749 18 L CB -0.283 41.790 42.059 0.024 0.000 0.893 18 L HN 0.090 nan 8.230 nan 0.000 0.432 19 R N -0.313 120.173 120.500 -0.023 0.000 2.073 19 R HA -0.152 4.173 4.340 -0.026 0.000 0.234 19 R C 2.377 178.673 176.300 -0.006 0.000 1.134 19 R CA 1.387 57.482 56.100 -0.008 0.000 0.952 19 R CB -0.678 29.619 30.300 -0.004 0.000 0.850 19 R HN 0.569 nan 8.270 nan 0.000 0.433 20 A N 0.663 123.474 122.820 -0.016 0.000 1.883 20 A HA -0.216 4.088 4.320 -0.026 0.000 0.217 20 A C 2.422 180.004 177.584 -0.003 0.000 1.186 20 A CA 1.640 53.672 52.037 -0.009 0.000 0.624 20 A CB -0.964 18.025 19.000 -0.017 0.000 0.822 20 A HN 0.479 nan 8.150 nan 0.000 0.444 21 C N -0.593 118.703 119.300 -0.007 0.000 2.413 21 C HA -0.112 4.332 4.460 -0.026 0.000 0.277 21 C C 2.746 177.739 174.990 0.006 0.000 1.228 21 C CA 1.338 60.358 59.018 0.003 0.000 1.731 21 C CB -1.036 26.706 27.740 0.004 0.000 2.042 21 C HN 0.599 nan 8.230 nan 0.000 0.468 22 K N 0.536 120.939 120.400 0.005 0.000 2.063 22 K HA -0.193 4.111 4.320 -0.026 0.000 0.208 22 K C 1.886 178.490 176.600 0.007 0.000 1.048 22 K CA 1.563 57.854 56.287 0.007 0.000 0.928 22 K CB -0.327 32.178 32.500 0.008 0.000 0.713 22 K HN 0.626 nan 8.250 nan 0.000 0.442 23 E N 0.689 120.893 120.200 0.007 0.000 2.077 23 E HA -0.151 4.183 4.350 -0.026 0.000 0.193 23 E C 1.768 178.373 176.600 0.007 0.000 0.989 23 E CA 0.943 57.348 56.400 0.008 0.000 0.800 23 E CB -0.029 29.676 29.700 0.008 0.000 0.746 23 E HN 0.234 nan 8.360 nan 0.000 0.452 24 L N -0.392 120.835 121.223 0.007 0.000 2.599 24 L HA 0.134 4.459 4.340 -0.026 0.000 0.230 24 L C 1.209 178.083 176.870 0.007 0.000 1.141 24 L CA 0.253 55.096 54.840 0.006 0.000 0.877 24 L CB -0.022 42.040 42.059 0.006 0.000 1.009 24 L HN 0.282 nan 8.230 nan 0.000 0.447 25 G N 1.155 109.959 108.800 0.008 0.000 2.176 25 G HA2 -0.289 3.656 3.960 -0.026 0.000 0.252 25 G HA3 -0.289 3.656 3.960 -0.026 0.000 0.252 25 G C 0.156 175.062 174.900 0.010 0.000 1.024 25 G CA -0.106 44.999 45.100 0.008 0.000 0.755 25 G HN 0.331 nan 8.290 nan 0.000 0.507 26 I N 0.454 121.031 120.570 0.012 0.000 2.371 26 I HA 0.251 4.406 4.170 -0.026 0.000 0.290 26 I C 0.916 177.044 176.117 0.018 0.000 1.028 26 I CA -0.584 60.725 61.300 0.015 0.000 1.345 26 I CB 0.984 38.994 38.000 0.017 0.000 1.407 26 I HN -0.007 nan 8.210 nan 0.000 0.501 27 K N 4.172 124.585 120.400 0.021 0.000 2.382 27 K HA 0.234 4.539 4.320 -0.026 0.000 0.275 27 K C 0.057 176.674 176.600 0.028 0.000 1.009 27 K CA -0.150 56.151 56.287 0.023 0.000 0.970 27 K CB 0.579 33.093 32.500 0.024 0.000 0.934 27 K HN 0.675 nan 8.250 nan 0.000 0.479 28 T N -1.768 112.803 114.554 0.029 0.000 2.829 28 T HA 0.470 4.805 4.350 -0.026 0.000 0.280 28 T C -0.402 174.322 174.700 0.040 0.000 0.999 28 T CA -0.967 61.155 62.100 0.036 0.000 0.983 28 T CB 1.252 70.144 68.868 0.039 0.000 0.968 28 T HN 0.140 nan 8.240 nan 0.000 0.446 29 V N 2.311 122.254 119.914 0.048 0.000 2.350 29 V HA 0.685 4.789 4.120 -0.026 0.000 0.285 29 V C 0.376 176.512 176.094 0.071 0.000 1.014 29 V CA -1.040 61.289 62.300 0.048 0.000 0.831 29 V CB 1.041 32.887 31.823 0.039 0.000 1.000 29 V HN 1.243 nan 8.190 nan 0.000 0.433 30 A N 5.464 128.332 122.820 0.080 0.000 2.279 30 A HA 0.675 4.980 4.320 -0.026 0.000 0.306 30 A C -0.013 177.661 177.584 0.150 0.000 1.300 30 A CA -0.419 51.697 52.037 0.132 0.000 0.925 30 A CB 0.523 19.514 19.000 -0.015 0.000 1.152 30 A HN 1.193 nan 8.150 nan 0.000 0.544 31 V N 2.348 122.343 119.914 0.135 0.000 2.465 31 V HA 0.789 4.893 4.120 -0.026 0.000 0.279 31 V C -0.346 175.825 176.094 0.129 0.000 1.045 31 V CA -0.307 62.015 62.300 0.038 0.000 0.938 31 V CB 0.250 32.056 31.823 -0.029 0.000 0.986 31 V HN 1.103 nan 8.190 nan 0.000 0.467 32 H N 1.412 120.456 119.070 -0.043 0.000 3.016 32 H HA 0.778 5.318 4.556 -0.026 0.000 0.362 32 H C -0.182 175.008 175.328 -0.230 0.000 1.233 32 H CA -0.181 55.847 56.048 -0.033 0.000 1.124 32 H CB 1.081 30.876 29.762 0.054 0.000 1.850 32 H HN 0.917 nan 8.280 nan 0.000 0.549 33 S N 0.565 116.143 115.700 -0.203 0.000 2.600 33 S HA 0.091 4.546 4.470 -0.026 0.000 0.265 33 S C 1.244 175.908 174.600 0.107 0.000 1.325 33 S CA -0.112 57.983 58.200 -0.175 0.000 1.002 33 S CB 0.904 64.049 63.200 -0.092 0.000 0.921 33 S HN 1.055 nan 8.310 nan 0.000 0.554 34 S N 0.880 116.593 115.700 0.021 0.000 2.442 34 S HA -0.043 4.412 4.470 -0.026 0.000 0.236 34 S C 1.755 176.427 174.600 0.120 0.000 1.007 34 S CA 0.530 58.779 58.200 0.081 0.000 0.965 34 S CB -0.985 62.218 63.200 0.005 0.000 0.773 34 S HN 1.118 nan 8.310 nan 0.000 0.504 35 A N 1.092 123.986 122.820 0.123 0.000 2.167 35 A HA 0.113 4.417 4.320 -0.026 0.000 0.214 35 A C 1.306 179.054 177.584 0.275 0.000 1.151 35 A CA 0.922 53.076 52.037 0.195 0.000 0.735 35 A CB -0.163 18.961 19.000 0.206 0.000 0.802 35 A HN 0.419 nan 8.150 nan 0.000 0.467 36 D N -1.030 119.539 120.400 0.282 0.000 2.501 36 D HA 0.170 4.795 4.640 -0.026 0.000 0.226 36 D C 1.476 177.796 176.300 0.034 0.000 1.198 36 D CA -0.055 54.096 54.000 0.252 0.000 0.830 36 D CB 0.098 41.085 40.800 0.313 0.000 1.014 36 D HN 0.335 nan 8.370 nan 0.000 0.496 37 R N 0.334 120.826 120.500 -0.013 0.000 2.139 37 R HA -0.095 4.230 4.340 -0.026 0.000 0.243 37 R C 0.552 176.780 176.300 -0.120 0.000 1.145 37 R CA 1.067 57.036 56.100 -0.218 0.000 0.976 37 R CB 0.141 30.429 30.300 -0.020 0.000 0.866 37 R HN 0.023 nan 8.270 nan 0.000 0.449 38 D N -0.034 120.414 120.400 0.080 0.000 2.340 38 D HA 0.084 4.708 4.640 -0.026 0.000 0.217 38 D C 0.029 176.518 176.300 0.315 0.000 1.081 38 D CA 0.060 54.188 54.000 0.215 0.000 0.842 38 D CB 0.156 41.154 40.800 0.330 0.000 0.934 38 D HN 0.118 nan 8.370 nan 0.000 0.511 39 L N 1.074 122.409 121.223 0.186 0.000 2.525 39 L HA -0.066 4.258 4.340 -0.026 0.000 0.278 39 L C 1.916 178.826 176.870 0.066 0.000 1.218 39 L CA -0.193 54.727 54.840 0.133 0.000 0.878 39 L CB 0.731 42.840 42.059 0.083 0.000 1.127 39 L HN -0.197 nan 8.230 nan 0.000 0.492 40 K N 2.734 123.208 120.400 0.123 0.000 2.059 40 K HA -0.254 4.050 4.320 -0.026 0.000 0.212 40 K C 2.144 178.750 176.600 0.010 0.000 1.050 40 K CA 2.205 58.527 56.287 0.058 0.000 0.927 40 K CB -0.236 32.317 32.500 0.090 0.000 0.714 40 K HN 0.772 nan 8.250 nan 0.000 0.447 41 H N -0.657 118.393 119.070 -0.034 0.000 2.423 41 H HA -0.015 4.526 4.556 -0.026 0.000 0.297 41 H C 1.823 177.127 175.328 -0.040 0.000 1.075 41 H CA 1.479 57.498 56.048 -0.047 0.000 1.342 41 H CB -0.608 29.111 29.762 -0.073 0.000 1.395 41 H HN 0.035 nan 8.280 nan 0.000 0.530 42 V N 2.113 121.534 119.914 -0.822 0.000 2.287 42 V HA -0.267 3.837 4.120 -0.026 0.000 0.248 42 V C 3.120 179.060 176.094 -0.257 0.000 1.053 42 V CA 1.845 63.808 62.300 -0.562 0.000 1.027 42 V CB -0.667 30.835 31.823 -0.534 0.000 0.646 42 V HN 0.308 nan 8.190 nan 0.000 0.447 43 L N -0.922 120.191 121.223 -0.183 0.000 2.275 43 L HA -0.110 4.215 4.340 -0.026 0.000 0.215 43 L C 2.162 178.981 176.870 -0.084 0.000 1.119 43 L CA 1.162 55.934 54.840 -0.113 0.000 0.790 43 L CB -0.447 41.550 42.059 -0.104 0.000 0.919 43 L HN 0.316 nan 8.230 nan 0.000 0.443 44 L N -0.582 120.595 121.223 -0.076 0.000 2.477 44 L HA 0.204 4.528 4.340 -0.026 0.000 0.220 44 L C 1.463 178.318 176.870 -0.025 0.000 1.106 44 L CA -0.429 54.388 54.840 -0.038 0.000 0.851 44 L CB -0.190 41.861 42.059 -0.013 0.000 0.994 44 L HN 0.116 nan 8.230 nan 0.000 0.462 45 A N 0.075 122.872 122.820 -0.039 0.000 2.406 45 A HA 0.023 4.328 4.320 -0.026 0.000 0.243 45 A C 0.741 178.322 177.584 -0.006 0.000 1.082 45 A CA -0.211 51.819 52.037 -0.011 0.000 0.786 45 A CB 0.231 19.222 19.000 -0.015 0.000 1.029 45 A HN 0.162 nan 8.150 nan 0.000 0.495 46 D N 0.210 120.614 120.400 0.008 0.000 2.123 46 D HA -0.011 4.613 4.640 -0.026 0.000 0.200 46 D C 0.286 176.592 176.300 0.011 0.000 0.976 46 D CA 1.374 55.379 54.000 0.009 0.000 0.831 46 D CB 0.274 41.082 40.800 0.014 0.000 0.974 46 D HN 0.727 nan 8.370 nan 0.000 0.469 47 E N -0.660 119.550 120.200 0.017 0.000 2.343 47 E HA 0.421 4.756 4.350 -0.026 0.000 0.270 47 E C -0.697 175.921 176.600 0.030 0.000 0.895 47 E CA -0.599 55.814 56.400 0.021 0.000 0.767 47 E CB 2.567 32.282 29.700 0.025 0.000 1.248 47 E HN -0.041 nan 8.360 nan 0.000 0.440 48 T N -1.903 112.677 114.554 0.043 0.000 2.893 48 T HA 0.655 4.989 4.350 -0.026 0.000 0.293 48 T C -0.899 173.842 174.700 0.067 0.000 1.027 48 T CA -0.711 61.443 62.100 0.089 0.000 0.988 48 T CB 1.228 70.174 68.868 0.129 0.000 1.043 48 T HN 0.144 nan 8.240 nan 0.000 0.461 49 V N 1.927 121.849 119.914 0.014 0.000 2.525 49 V HA 0.448 4.552 4.120 -0.026 0.000 0.299 49 V C 0.284 176.139 176.094 -0.399 0.000 1.034 49 V CA -1.179 61.053 62.300 -0.113 0.000 0.863 49 V CB 1.437 33.207 31.823 -0.089 0.000 0.999 49 V HN 1.290 nan 8.190 nan 0.000 0.423 50 C N 6.890 125.914 119.300 -0.460 0.000 2.464 50 C HA 0.450 4.894 4.460 -0.026 0.000 0.370 50 C C 1.655 176.420 174.990 -0.375 0.000 1.267 50 C CA -0.243 58.379 59.018 -0.659 0.000 1.781 50 C CB -1.273 26.255 27.740 -0.353 0.000 2.431 50 C HN 0.901 nan 8.230 nan 0.000 0.556 51 I N 4.302 124.633 120.570 -0.397 0.000 3.956 51 I HA 0.539 4.694 4.170 -0.026 0.000 0.333 51 I C 0.833 176.797 176.117 -0.255 0.000 1.302 51 I CA 0.465 61.593 61.300 -0.288 0.000 1.122 51 I CB -0.387 37.436 38.000 -0.295 0.000 1.013 51 I HN 0.791 nan 8.210 nan 0.000 0.405 52 G N 1.348 109.993 108.800 -0.257 0.000 2.337 52 G HA2 0.210 4.155 3.960 -0.026 0.000 0.298 52 G HA3 0.210 4.155 3.960 -0.026 0.000 0.298 52 G C -3.294 171.497 174.900 -0.181 0.000 1.335 52 G CA -0.780 44.203 45.100 -0.195 0.000 0.875 52 G HN -0.115 nan 8.290 nan 0.000 0.579 53 P HA 0.371 nan 4.420 nan 0.000 0.274 53 P C 1.218 178.410 177.300 -0.181 0.000 1.264 53 P CA 0.761 63.777 63.100 -0.139 0.000 0.795 53 P CB 0.584 32.215 31.700 -0.115 0.000 1.064 54 A N 0.484 123.144 122.820 -0.268 0.000 1.883 54 A HA -0.040 4.265 4.320 -0.026 0.000 0.217 54 A C -1.122 176.281 177.584 -0.302 0.000 1.186 54 A CA 1.428 53.206 52.037 -0.432 0.000 0.624 54 A CB -2.602 15.661 19.000 -1.228 0.000 0.822 54 A HN 0.533 nan 8.150 nan 0.000 0.444 55 P HA 0.114 nan 4.420 nan 0.000 0.265 55 P C 0.639 177.979 177.300 0.067 0.000 1.193 55 P CA 0.443 63.513 63.100 -0.050 0.000 0.765 55 P CB 0.794 32.480 31.700 -0.024 0.000 0.823 56 S N 1.975 117.811 115.700 0.228 0.000 2.383 56 S HA -0.153 4.302 4.470 -0.026 0.000 0.229 56 S C 1.887 176.540 174.600 0.089 0.000 1.030 56 S CA 1.271 59.635 58.200 0.273 0.000 1.002 56 S CB -0.759 62.736 63.200 0.492 0.000 0.829 56 S HN 0.451 nan 8.310 nan 0.000 0.467 57 V N 1.661 121.623 119.914 0.080 0.000 2.453 57 V HA -0.175 3.930 4.120 -0.026 0.000 0.252 57 V C 1.757 177.834 176.094 -0.028 0.000 1.068 57 V CA 1.754 64.072 62.300 0.029 0.000 1.070 57 V CB -0.342 31.502 31.823 0.036 0.000 0.664 57 V HN 0.411 nan 8.190 nan 0.000 0.461 58 K N -0.491 119.877 120.400 -0.053 0.000 2.379 58 K HA 0.116 4.420 4.320 -0.026 0.000 0.194 58 K C 1.608 178.109 176.600 -0.165 0.000 1.031 58 K CA 0.925 57.156 56.287 -0.093 0.000 1.037 58 K CB 0.444 32.893 32.500 -0.085 0.000 0.824 58 K HN 0.742 nan 8.250 nan 0.000 0.516 59 S N -0.836 114.728 115.700 -0.227 0.000 3.799 59 S HA 0.017 4.472 4.470 -0.026 0.000 0.170 59 S C 1.540 175.835 174.600 -0.509 0.000 0.840 59 S CA -0.369 57.571 58.200 -0.434 0.000 1.025 59 S CB -0.665 62.160 63.200 -0.625 0.000 1.455 59 S HN 0.076 nan 8.310 nan 0.000 0.804 60 Y N 2.317 122.393 120.300 -0.373 0.000 2.497 60 Y HA 0.341 4.876 4.550 -0.026 0.000 0.292 60 Y C 1.797 177.384 175.900 -0.523 0.000 1.137 60 Y CA 0.470 58.172 58.100 -0.664 0.000 1.285 60 Y CB -0.538 37.008 38.460 -1.524 0.000 0.991 60 Y HN 0.233 nan 8.280 nan 0.000 0.556 61 L N -0.433 120.676 121.223 -0.190 0.000 2.693 61 L HA 0.127 4.452 4.340 -0.026 0.000 0.235 61 L C 0.580 177.369 176.870 -0.134 0.000 1.127 61 L CA -0.104 54.668 54.840 -0.114 0.000 0.914 61 L CB -0.011 42.060 42.059 0.020 0.000 1.193 61 L HN 0.000 nan 8.230 nan 0.000 0.502 62 N N 1.479 120.082 118.700 -0.163 0.000 2.663 62 N HA 0.157 4.881 4.740 -0.026 0.000 0.250 62 N C 1.040 176.483 175.510 -0.112 0.000 1.129 62 N CA 0.116 53.093 53.050 -0.122 0.000 0.995 62 N CB 0.497 38.903 38.487 -0.136 0.000 1.324 62 N HN 0.185 nan 8.380 nan 0.000 0.512 63 I N 3.726 124.253 120.570 -0.071 0.000 2.118 63 I HA -0.213 3.941 4.170 -0.026 0.000 0.241 63 I C -0.672 175.480 176.117 0.059 0.000 1.070 63 I CA 1.128 62.441 61.300 0.022 0.000 1.327 63 I CB -1.046 37.033 38.000 0.130 0.000 1.034 63 I HN 0.384 nan 8.210 nan 0.000 0.405 64 P HA -0.193 nan 4.420 nan 0.000 0.215 64 P C 1.467 178.766 177.300 -0.001 0.000 1.153 64 P CA 1.955 65.069 63.100 0.023 0.000 0.853 64 P CB -0.062 31.643 31.700 0.009 0.000 0.788 65 A N -0.925 121.873 122.820 -0.037 0.000 1.902 65 A HA -0.170 4.135 4.320 -0.026 0.000 0.217 65 A C 2.209 179.753 177.584 -0.066 0.000 1.181 65 A CA 1.451 53.449 52.037 -0.066 0.000 0.623 65 A CB -1.585 17.349 19.000 -0.111 0.000 0.818 65 A HN 0.120 nan 8.150 nan 0.000 0.443 66 I N -0.012 120.524 120.570 -0.057 0.000 2.202 66 I HA -0.207 3.947 4.170 -0.026 0.000 0.242 66 I C 2.158 178.255 176.117 -0.035 0.000 1.091 66 I CA 0.755 62.032 61.300 -0.039 0.000 1.368 66 I CB -0.249 37.747 38.000 -0.006 0.000 1.058 66 I HN 0.230 nan 8.210 nan 0.000 0.410 67 I N 0.278 120.851 120.570 0.004 0.000 2.163 67 I HA -0.328 3.827 4.170 -0.026 0.000 0.243 67 I C 2.793 178.910 176.117 -0.001 0.000 1.085 67 I CA 1.713 62.988 61.300 -0.041 0.000 1.347 67 I CB -1.516 36.519 38.000 0.057 0.000 1.044 67 I HN 0.263 nan 8.210 nan 0.000 0.408 68 S N 0.718 116.429 115.700 0.018 0.000 2.370 68 S HA -0.159 4.295 4.470 -0.026 0.000 0.226 68 S C 2.249 176.860 174.600 0.019 0.000 1.033 68 S CA 1.589 59.807 58.200 0.029 0.000 1.011 68 S CB -0.208 62.997 63.200 0.008 0.000 0.852 68 S HN 0.476 nan 8.310 nan 0.000 0.457 69 A N 1.411 124.220 122.820 -0.018 0.000 1.902 69 A HA 0.188 4.492 4.320 -0.026 0.000 0.217 69 A C 2.509 180.091 177.584 -0.003 0.000 1.181 69 A CA 1.924 53.948 52.037 -0.023 0.000 0.623 69 A CB -1.456 17.512 19.000 -0.053 0.000 0.818 69 A HN 0.828 nan 8.150 nan 0.000 0.443 70 A N -0.289 122.500 122.820 -0.050 0.000 1.933 70 A HA -0.175 4.129 4.320 -0.026 0.000 0.218 70 A C 1.926 179.645 177.584 0.226 0.000 1.175 70 A CA 1.731 53.731 52.037 -0.062 0.000 0.628 70 A CB -0.481 18.164 19.000 -0.592 0.000 0.814 70 A HN 0.657 nan 8.150 nan 0.000 0.444 71 E N -0.163 120.202 120.200 0.276 0.000 2.028 71 E HA -0.150 4.185 4.350 -0.026 0.000 0.191 71 E C 2.013 178.699 176.600 0.143 0.000 0.988 71 E CA 1.426 58.002 56.400 0.292 0.000 0.799 71 E CB -0.423 29.414 29.700 0.229 0.000 0.755 71 E HN 0.877 nan 8.360 nan 0.000 0.447 72 I N -0.105 120.520 120.570 0.090 0.000 2.361 72 I HA -0.157 3.998 4.170 -0.026 0.000 0.251 72 I C 2.313 178.461 176.117 0.051 0.000 1.133 72 I CA 1.641 62.973 61.300 0.054 0.000 1.413 72 I CB -0.632 37.386 38.000 0.030 0.000 1.073 72 I HN -0.009 nan 8.210 nan 0.000 0.424 73 T N -1.892 112.699 114.554 0.061 0.000 3.100 73 T HA 0.360 4.695 4.350 -0.026 0.000 0.253 73 T C 1.609 176.350 174.700 0.067 0.000 1.118 73 T CA 0.347 62.479 62.100 0.054 0.000 1.058 73 T CB -0.099 68.797 68.868 0.047 0.000 0.953 73 T HN 0.798 nan 8.240 nan 0.000 0.515 74 G N 1.412 110.268 108.800 0.093 0.000 2.160 74 G HA2 -0.019 3.926 3.960 -0.026 0.000 0.244 74 G HA3 -0.019 3.926 3.960 -0.026 0.000 0.244 74 G C 0.266 175.234 174.900 0.114 0.000 1.022 74 G CA -0.076 45.076 45.100 0.087 0.000 0.741 74 G HN 1.140 nan 8.290 nan 0.000 0.508 75 A N -0.770 122.158 122.820 0.179 0.000 2.406 75 A HA 0.713 5.018 4.320 -0.026 0.000 0.243 75 A C 1.683 179.445 177.584 0.297 0.000 1.082 75 A CA 0.735 52.890 52.037 0.197 0.000 0.786 75 A CB 0.852 19.949 19.000 0.162 0.000 1.029 75 A HN 1.633 nan 8.150 nan 0.000 0.495 76 V N -2.449 117.599 119.914 0.224 0.000 3.645 76 V HA 0.633 4.738 4.120 -0.026 0.000 0.275 76 V C 0.556 176.830 176.094 0.301 0.000 1.356 76 V CA 0.832 63.254 62.300 0.205 0.000 1.051 76 V CB -0.967 30.899 31.823 0.072 0.000 0.828 76 V HN 1.683 nan 8.190 nan 0.000 0.441 77 A N 0.070 123.043 122.820 0.254 0.000 2.609 77 A HA 0.881 5.185 4.320 -0.026 0.000 0.291 77 A C -1.348 176.262 177.584 0.045 0.000 1.096 77 A CA -0.648 51.477 52.037 0.147 0.000 0.684 77 A CB 1.728 20.763 19.000 0.059 0.000 1.282 77 A HN 0.298 nan 8.150 nan 0.000 0.412 78 I N 1.619 122.178 120.570 -0.019 0.000 2.478 78 I HA 0.295 4.449 4.170 -0.026 0.000 0.287 78 I C -0.951 175.119 176.117 -0.078 0.000 1.042 78 I CA -0.498 60.784 61.300 -0.030 0.000 1.067 78 I CB 1.988 39.972 38.000 -0.026 0.000 1.233 78 I HN 0.731 nan 8.210 nan 0.000 0.431 79 H N 8.576 127.581 119.070 -0.109 0.000 2.594 79 H HA 0.338 4.878 4.556 -0.026 0.000 0.304 79 H C -2.045 173.224 175.328 -0.098 0.000 1.068 79 H CA -2.228 53.721 56.048 -0.166 0.000 1.308 79 H CB 1.985 31.662 29.762 -0.141 0.000 1.409 79 H HN 0.327 nan 8.280 nan 0.000 0.460 80 P HA 0.082 nan 4.420 nan 0.000 0.245 80 P C 0.870 178.271 177.300 0.168 0.000 1.206 80 P CA 0.990 64.220 63.100 0.216 0.000 0.781 80 P CB 0.782 32.656 31.700 0.289 0.000 0.994 81 G N 1.063 110.007 108.800 0.239 0.000 2.583 81 G HA2 -0.258 3.687 3.960 -0.026 0.000 0.292 81 G HA3 -0.258 3.687 3.960 -0.026 0.000 0.292 81 G C -0.553 174.364 174.900 0.029 0.000 1.203 81 G CA 0.607 45.668 45.100 -0.064 0.000 0.987 81 G HN 0.457 nan 8.290 nan 0.000 0.554 82 Y N -1.092 119.221 120.300 0.022 0.000 2.570 82 Y HA 0.709 5.243 4.550 -0.025 0.000 0.345 82 Y C 0.917 176.778 175.900 -0.065 0.000 1.014 82 Y CA -0.649 57.452 58.100 0.002 0.000 1.063 82 Y CB 0.906 39.357 38.460 -0.015 0.000 1.272 82 Y HN 2.586 nan 8.280 nan 0.000 0.477 83 G N 1.544 110.469 108.800 0.208 0.000 2.645 83 G HA2 -0.247 3.697 3.960 -0.026 0.000 0.246 83 G HA3 -0.247 3.697 3.960 -0.026 0.000 0.246 83 G C 0.171 175.095 174.900 0.040 0.000 1.322 83 G CA 0.405 45.506 45.100 0.001 0.000 0.898 83 G HN 1.308 nan 8.290 nan 0.000 0.573 84 F N -1.931 118.061 119.950 0.071 0.000 2.784 84 F HA -0.343 4.169 4.527 -0.025 0.000 0.231 84 F C 2.311 178.125 175.800 0.023 0.000 1.467 84 F CA 2.186 60.206 58.000 0.033 0.000 1.913 84 F CB -1.099 37.893 39.000 -0.013 0.000 0.488 84 F HN 0.433 nan 8.300 nan 0.000 0.282 85 L N 0.332 121.688 121.223 0.220 0.000 2.728 85 L HA 0.113 4.438 4.340 -0.026 0.000 0.238 85 L C 1.908 178.962 176.870 0.306 0.000 1.143 85 L CA 0.589 55.484 54.840 0.092 0.000 0.937 85 L CB -0.113 41.692 42.059 -0.423 0.000 1.225 85 L HN 0.506 nan 8.230 nan 0.000 0.507 86 S N -0.185 115.698 115.700 0.304 0.000 2.400 86 S HA -0.174 4.280 4.470 -0.026 0.000 0.232 86 S C 1.233 176.047 174.600 0.356 0.000 1.025 86 S CA 1.049 59.465 58.200 0.360 0.000 0.993 86 S CB -0.159 63.186 63.200 0.242 0.000 0.808 86 S HN 0.551 nan 8.310 nan 0.000 0.478 87 E N 1.204 121.549 120.200 0.242 0.000 2.685 87 E HA 0.246 4.581 4.350 -0.026 0.000 0.208 87 E C -0.627 176.056 176.600 0.138 0.000 0.996 87 E CA -0.333 56.174 56.400 0.177 0.000 1.054 87 E CB 0.197 29.968 29.700 0.119 0.000 1.075 87 E HN 0.348 nan 8.360 nan 0.000 0.460 88 N N 1.139 119.944 118.700 0.174 0.000 2.462 88 N HA 0.147 4.872 4.740 -0.026 0.000 0.242 88 N C 0.517 176.075 175.510 0.080 0.000 1.010 88 N CA 0.021 53.152 53.050 0.135 0.000 0.939 88 N CB 1.396 39.981 38.487 0.163 0.000 1.127 88 N HN 0.115 nan 8.380 nan 0.000 0.509 89 A N 4.383 127.216 122.820 0.022 0.000 1.969 89 A HA -0.143 4.162 4.320 -0.026 0.000 0.218 89 A C 1.774 179.311 177.584 -0.077 0.000 1.169 89 A CA 1.047 53.052 52.037 -0.054 0.000 0.635 89 A CB -0.179 18.803 19.000 -0.031 0.000 0.810 89 A HN 0.681 nan 8.150 nan 0.000 0.445 90 N N -0.883 117.813 118.700 -0.006 0.000 2.166 90 N HA -0.121 4.604 4.740 -0.026 0.000 0.186 90 N C 1.400 176.920 175.510 0.015 0.000 1.019 90 N CA 1.379 54.431 53.050 0.003 0.000 0.856 90 N CB -0.610 37.902 38.487 0.041 0.000 0.993 90 N HN 0.633 nan 8.380 nan 0.000 0.426 91 F N 1.518 121.404 119.950 -0.107 0.000 2.075 91 F HA -0.128 4.383 4.527 -0.026 0.000 0.297 91 F C 2.215 177.847 175.800 -0.281 0.000 1.113 91 F CA 1.381 59.310 58.000 -0.118 0.000 1.218 91 F CB -0.163 38.816 39.000 -0.035 0.000 0.984 91 F HN 0.037 nan 8.300 nan 0.000 0.472 92 A N 0.071 122.452 122.820 -0.731 0.000 1.892 92 A HA -0.309 3.996 4.320 -0.026 0.000 0.218 92 A C 2.162 179.331 177.584 -0.692 0.000 1.188 92 A CA 2.088 53.305 52.037 -1.368 0.000 0.631 92 A CB -1.175 16.979 19.000 -1.410 0.000 0.822 92 A HN 0.625 nan 8.150 nan 0.000 0.447 93 E N -1.099 118.866 120.200 -0.392 0.000 2.058 93 E HA -0.306 4.029 4.350 -0.026 0.000 0.194 93 E C 2.229 178.723 176.600 -0.177 0.000 0.997 93 E CA 1.589 57.856 56.400 -0.221 0.000 0.801 93 E CB -0.142 29.478 29.700 -0.133 0.000 0.746 93 E HN 0.587 nan 8.360 nan 0.000 0.450 94 Q N 0.373 120.070 119.800 -0.173 0.000 2.084 94 Q HA -0.120 4.204 4.340 -0.026 0.000 0.202 94 Q C 2.080 178.016 176.000 -0.107 0.000 0.978 94 Q CA 1.625 57.368 55.803 -0.099 0.000 0.844 94 Q CB -0.347 28.373 28.738 -0.030 0.000 0.898 94 Q HN 0.231 nan 8.270 nan 0.000 0.426 95 V N 0.934 120.682 119.914 -0.276 0.000 2.287 95 V HA -0.283 3.822 4.120 -0.026 0.000 0.248 95 V C 2.146 178.270 176.094 0.050 0.000 1.053 95 V CA 2.377 64.575 62.300 -0.170 0.000 1.027 95 V CB -0.582 31.018 31.823 -0.371 0.000 0.646 95 V HN 0.457 nan 8.190 nan 0.000 0.447 96 E N -0.328 119.845 120.200 -0.045 0.000 2.072 96 E HA -0.227 4.108 4.350 -0.026 0.000 0.191 96 E C 2.428 179.024 176.600 -0.007 0.000 0.985 96 E CA 1.044 57.441 56.400 -0.005 0.000 0.801 96 E CB -0.217 29.456 29.700 -0.045 0.000 0.750 96 E HN 0.454 nan 8.360 nan 0.000 0.452 97 R N 0.821 121.306 120.500 -0.024 0.000 2.091 97 R HA -0.113 4.212 4.340 -0.026 0.000 0.238 97 R C 1.926 178.228 176.300 0.004 0.000 1.136 97 R CA 1.604 57.694 56.100 -0.016 0.000 0.959 97 R CB -0.049 30.239 30.300 -0.020 0.000 0.856 97 R HN -0.028 nan 8.270 nan 0.000 0.437 98 S N -0.942 114.793 115.700 0.058 0.000 2.607 98 S HA 0.110 4.565 4.470 -0.026 0.000 0.224 98 S C 0.954 175.511 174.600 -0.072 0.000 0.969 98 S CA 0.733 58.987 58.200 0.091 0.000 0.927 98 S CB 0.706 64.082 63.200 0.293 0.000 0.772 98 S HN 0.736 nan 8.310 nan 0.000 0.533 99 G N 0.559 109.303 108.800 -0.093 0.000 2.141 99 G HA2 -0.225 3.720 3.960 -0.026 0.000 0.231 99 G HA3 -0.225 3.720 3.960 -0.026 0.000 0.231 99 G C -0.065 174.632 174.900 -0.339 0.000 0.984 99 G CA -0.455 44.504 45.100 -0.234 0.000 0.660 99 G HN 0.425 nan 8.290 nan 0.000 0.525 100 F N -0.000 119.934 119.950 -0.027 0.000 2.408 100 F HA 0.719 5.230 4.527 -0.025 0.000 0.325 100 F C 1.160 176.952 175.800 -0.014 0.000 1.082 100 F CA -1.197 56.792 58.000 -0.018 0.000 1.032 100 F CB 0.902 39.894 39.000 -0.014 0.000 1.259 100 F HN -0.067 nan 8.300 nan 0.000 0.503 101 I N 2.002 122.693 120.570 0.202 0.000 2.441 101 I HA 0.066 4.220 4.170 -0.026 0.000 0.287 101 I C -0.592 175.601 176.117 0.126 0.000 1.049 101 I CA -0.120 61.248 61.300 0.112 0.000 1.381 101 I CB 0.514 38.544 38.000 0.048 0.000 1.409 101 I HN 0.402 nan 8.210 nan 0.000 0.523 102 F N 7.579 127.490 119.950 -0.065 0.000 2.405 102 F HA 0.454 4.966 4.527 -0.026 0.000 0.355 102 F C 0.254 175.974 175.800 -0.133 0.000 1.121 102 F CA -0.590 57.336 58.000 -0.124 0.000 1.112 102 F CB 0.621 39.520 39.000 -0.168 0.000 1.126 102 F HN 0.267 nan 8.300 nan 0.000 0.481 103 I N 7.316 127.469 120.570 -0.696 0.000 2.270 103 I HA 0.381 4.535 4.170 -0.026 0.000 0.300 103 I C 0.590 176.192 176.117 -0.859 0.000 1.186 103 I CA 0.320 61.230 61.300 -0.649 0.000 1.431 103 I CB -0.947 36.672 38.000 -0.635 0.000 1.485 103 I HN 0.795 nan 8.210 nan 0.000 0.650 104 G N 6.022 114.504 108.800 -0.531 0.000 2.325 104 G HA2 0.322 4.267 3.960 -0.026 0.000 0.295 104 G HA3 0.322 4.267 3.960 -0.026 0.000 0.295 104 G C -3.301 171.577 174.900 -0.037 0.000 1.274 104 G CA -0.686 44.248 45.100 -0.276 0.000 0.857 104 G HN 0.087 nan 8.290 nan 0.000 0.499 105 P HA 0.331 nan 4.420 nan 0.000 0.277 105 P C -0.563 176.726 177.300 -0.018 0.000 1.271 105 P CA -0.499 62.482 63.100 -0.198 0.000 0.795 105 P CB 0.506 32.006 31.700 -0.333 0.000 1.101 106 K N 0.054 120.408 120.400 -0.078 0.000 2.414 106 K HA 0.157 4.461 4.320 -0.026 0.000 0.272 106 K C 1.494 178.049 176.600 -0.075 0.000 0.993 106 K CA 0.077 56.327 56.287 -0.061 0.000 0.964 106 K CB -0.111 32.357 32.500 -0.054 0.000 0.925 106 K HN 0.470 nan 8.250 nan 0.000 0.487 107 A N 2.791 125.537 122.820 -0.124 0.000 1.940 107 A HA -0.196 4.108 4.320 -0.026 0.000 0.219 107 A C 1.785 179.330 177.584 -0.065 0.000 1.176 107 A CA 1.420 53.375 52.037 -0.136 0.000 0.631 107 A CB -0.201 18.701 19.000 -0.163 0.000 0.814 107 A HN 0.719 nan 8.150 nan 0.000 0.446 108 E N -0.359 119.813 120.200 -0.047 0.000 2.153 108 E HA -0.111 4.224 4.350 -0.026 0.000 0.194 108 E C 2.148 178.748 176.600 -0.001 0.000 0.988 108 E CA 1.641 58.028 56.400 -0.022 0.000 0.811 108 E CB -0.700 28.988 29.700 -0.019 0.000 0.746 108 E HN 0.666 nan 8.360 nan 0.000 0.466 109 T N 1.508 116.067 114.554 0.009 0.000 2.777 109 T HA -0.052 4.283 4.350 -0.026 0.000 0.266 109 T C 2.153 176.894 174.700 0.068 0.000 1.040 109 T CA 0.803 62.935 62.100 0.054 0.000 1.141 109 T CB -0.182 68.730 68.868 0.072 0.000 0.868 109 T HN 0.119 nan 8.240 nan 0.000 0.444 110 I N 0.976 121.574 120.570 0.047 0.000 2.163 110 I HA -0.240 3.915 4.170 -0.026 0.000 0.243 110 I C 2.861 178.997 176.117 0.032 0.000 1.085 110 I CA 1.472 62.804 61.300 0.053 0.000 1.347 110 I CB -0.401 37.619 38.000 0.033 0.000 1.044 110 I HN 0.163 nan 8.210 nan 0.000 0.408 111 R N 0.243 120.750 120.500 0.012 0.000 2.073 111 R HA -0.179 4.146 4.340 -0.026 0.000 0.234 111 R C 2.343 178.648 176.300 0.008 0.000 1.134 111 R CA 1.296 57.400 56.100 0.006 0.000 0.952 111 R CB -0.655 29.644 30.300 -0.002 0.000 0.850 111 R HN 0.243 nan 8.270 nan 0.000 0.433 112 L N 0.645 121.875 121.223 0.012 0.000 2.012 112 L HA -0.166 4.159 4.340 -0.026 0.000 0.210 112 L C 2.017 178.893 176.870 0.010 0.000 1.073 112 L CA 1.848 56.694 54.840 0.009 0.000 0.748 112 L CB -0.144 41.925 42.059 0.017 0.000 0.891 112 L HN 0.137 nan 8.230 nan 0.000 0.431 113 M N -1.391 118.223 119.600 0.024 0.000 2.509 113 M HA 0.193 4.657 4.480 -0.026 0.000 0.250 113 M C 1.969 178.279 176.300 0.017 0.000 1.132 113 M CA 0.886 56.201 55.300 0.026 0.000 1.080 113 M CB -1.341 31.272 32.600 0.020 0.000 1.408 113 M HN 0.367 nan 8.290 nan 0.000 0.484 114 G N -0.073 108.733 108.800 0.010 0.000 2.683 114 G HA2 -0.077 3.868 3.960 -0.026 0.000 0.213 114 G HA3 -0.077 3.868 3.960 -0.026 0.000 0.213 114 G C -0.003 174.883 174.900 -0.023 0.000 1.142 114 G CA -0.030 45.068 45.100 -0.004 0.000 0.793 114 G HN 0.432 nan 8.290 nan 0.000 0.534 115 D N -0.152 120.236 120.400 -0.020 0.000 2.359 115 D HA 0.303 4.927 4.640 -0.026 0.000 0.230 115 D C 1.552 177.813 176.300 -0.064 0.000 1.118 115 D CA -0.572 53.406 54.000 -0.036 0.000 0.844 115 D CB 0.847 41.631 40.800 -0.027 0.000 1.059 115 D HN -0.214 nan 8.370 nan 0.000 0.493 116 K N 2.593 122.932 120.400 -0.103 0.000 2.103 116 K HA -0.087 4.218 4.320 -0.026 0.000 0.207 116 K C 1.676 178.084 176.600 -0.319 0.000 1.048 116 K CA 0.769 56.937 56.287 -0.198 0.000 0.930 116 K CB -0.425 31.925 32.500 -0.250 0.000 0.716 116 K HN 0.363 nan 8.250 nan 0.000 0.444 117 V N 1.930 121.656 119.914 -0.314 0.000 2.323 117 V HA -0.206 3.899 4.120 -0.026 0.000 0.244 117 V C 2.581 178.598 176.094 -0.128 0.000 1.041 117 V CA 2.115 64.260 62.300 -0.260 0.000 1.025 117 V CB -0.653 31.069 31.823 -0.168 0.000 0.656 117 V HN 0.425 nan 8.190 nan 0.000 0.451 118 S N 0.877 116.527 115.700 -0.084 0.000 2.428 118 S HA -0.062 4.393 4.470 -0.026 0.000 0.230 118 S C 2.061 176.635 174.600 -0.044 0.000 1.014 118 S CA 1.140 59.310 58.200 -0.050 0.000 0.957 118 S CB -0.372 62.809 63.200 -0.032 0.000 0.784 118 S HN 0.530 nan 8.310 nan 0.000 0.499 119 A N 2.272 125.071 122.820 -0.034 0.000 1.858 119 A HA 0.106 4.410 4.320 -0.026 0.000 0.216 119 A C 2.218 179.788 177.584 -0.023 0.000 1.190 119 A CA 1.464 53.505 52.037 0.006 0.000 0.617 119 A CB -0.883 18.175 19.000 0.097 0.000 0.827 119 A HN 0.551 nan 8.150 nan 0.000 0.443 120 I N -0.167 120.414 120.570 0.019 0.000 2.226 120 I HA -0.282 3.873 4.170 -0.026 0.000 0.245 120 I C 2.966 179.054 176.117 -0.048 0.000 1.100 120 I CA 1.020 62.334 61.300 0.024 0.000 1.374 120 I CB -0.312 37.713 38.000 0.041 0.000 1.057 120 I HN 0.364 nan 8.210 nan 0.000 0.413 121 A N 0.735 123.525 122.820 -0.050 0.000 1.908 121 A HA -0.203 4.101 4.320 -0.026 0.000 0.218 121 A C 2.534 180.083 177.584 -0.059 0.000 1.181 121 A CA 1.985 53.995 52.037 -0.044 0.000 0.627 121 A CB -0.882 18.096 19.000 -0.037 0.000 0.818 121 A HN 0.439 nan 8.150 nan 0.000 0.445 122 A N -1.189 121.587 122.820 -0.072 0.000 1.930 122 A HA -0.080 4.225 4.320 -0.026 0.000 0.217 122 A C 2.158 179.669 177.584 -0.121 0.000 1.175 122 A CA 1.881 53.872 52.037 -0.077 0.000 0.627 122 A CB -0.422 18.541 19.000 -0.062 0.000 0.815 122 A HN 0.434 nan 8.150 nan 0.000 0.443 123 M N -0.359 119.118 119.600 -0.206 0.000 2.156 123 M HA -0.049 4.416 4.480 -0.026 0.000 0.264 123 M C 1.932 178.126 176.300 -0.176 0.000 1.067 123 M CA 1.419 56.538 55.300 -0.300 0.000 1.131 123 M CB -1.138 31.049 32.600 -0.688 0.000 1.368 123 M HN 0.389 nan 8.290 nan 0.000 0.416 124 K N 0.209 120.544 120.400 -0.109 0.000 2.032 124 K HA -0.185 4.119 4.320 -0.026 0.000 0.209 124 K C 2.145 178.715 176.600 -0.050 0.000 1.048 124 K CA 1.266 57.523 56.287 -0.049 0.000 0.927 124 K CB -0.203 32.288 32.500 -0.016 0.000 0.712 124 K HN 0.231 nan 8.250 nan 0.000 0.441 125 K N 0.590 120.958 120.400 -0.054 0.000 2.097 125 K HA -0.125 4.180 4.320 -0.026 0.000 0.206 125 K C 1.908 178.475 176.600 -0.056 0.000 1.049 125 K CA 1.352 57.611 56.287 -0.045 0.000 0.933 125 K CB -0.051 32.425 32.500 -0.039 0.000 0.717 125 K HN 0.139 nan 8.250 nan 0.000 0.442 126 A N -0.033 122.740 122.820 -0.078 0.000 2.167 126 A HA 0.113 4.418 4.320 -0.026 0.000 0.214 126 A C 1.271 178.790 177.584 -0.108 0.000 1.151 126 A CA 1.164 53.147 52.037 -0.091 0.000 0.735 126 A CB -0.259 18.678 19.000 -0.106 0.000 0.802 126 A HN 0.544 nan 8.150 nan 0.000 0.467 127 G N -1.650 107.090 108.800 -0.099 0.000 2.130 127 G HA2 -0.144 3.800 3.960 -0.026 0.000 0.216 127 G HA3 -0.144 3.800 3.960 -0.026 0.000 0.216 127 G C 0.008 174.834 174.900 -0.124 0.000 0.999 127 G CA 0.011 45.053 45.100 -0.097 0.000 0.686 127 G HN 0.727 nan 8.290 nan 0.000 0.515 128 V N 2.779 122.616 119.914 -0.128 0.000 2.461 128 V HA 0.423 4.527 4.120 -0.026 0.000 0.275 128 V C -1.177 174.934 176.094 0.029 0.000 1.047 128 V CA -1.323 60.918 62.300 -0.098 0.000 0.955 128 V CB 1.406 33.123 31.823 -0.178 0.000 0.988 128 V HN 0.269 nan 8.190 nan 0.000 0.471 129 P HA 0.175 nan 4.420 nan 0.000 0.267 129 P C -0.599 176.894 177.300 0.322 0.000 1.209 129 P CA -0.036 63.171 63.100 0.179 0.000 0.763 129 P CB 0.569 32.357 31.700 0.147 0.000 0.816 130 C N 2.588 122.067 119.300 0.297 0.000 2.630 130 C HA 0.397 4.842 4.460 -0.026 0.000 0.346 130 C C 0.438 175.687 174.990 0.432 0.000 1.245 130 C CA -0.644 58.600 59.018 0.376 0.000 1.804 130 C CB 1.975 29.874 27.740 0.265 0.000 2.279 130 C HN 0.354 nan 8.230 nan 0.000 0.498 131 V N 3.321 123.460 119.914 0.375 0.000 2.479 131 V HA 0.142 4.246 4.120 -0.026 0.000 0.281 131 V C -2.025 174.166 176.094 0.161 0.000 1.031 131 V CA -0.661 61.776 62.300 0.228 0.000 1.038 131 V CB 0.008 31.897 31.823 0.110 0.000 0.981 131 V HN 0.760 nan 8.190 nan 0.000 0.478 132 P HA 0.223 nan 4.420 nan 0.000 0.258 132 P C 0.378 177.712 177.300 0.056 0.000 1.172 132 P CA 0.862 64.009 63.100 0.080 0.000 0.762 132 P CB 0.362 32.091 31.700 0.049 0.000 0.764 133 G N 0.927 109.771 108.800 0.073 0.000 2.706 133 G HA2 0.343 4.288 3.960 -0.026 0.000 0.307 133 G HA3 0.343 4.288 3.960 -0.026 0.000 0.307 133 G C 0.795 175.742 174.900 0.078 0.000 1.307 133 G CA 0.038 45.188 45.100 0.082 0.000 0.790 133 G HN 0.299 nan 8.290 nan 0.000 0.503 134 S N -0.677 115.085 115.700 0.104 0.000 2.423 134 S HA 0.003 4.457 4.470 -0.026 0.000 0.231 134 S C 0.638 175.283 174.600 0.074 0.000 1.014 134 S CA 1.529 59.780 58.200 0.085 0.000 0.965 134 S CB -0.246 63.017 63.200 0.106 0.000 0.785 134 S HN 0.663 nan 8.310 nan 0.000 0.495 135 D N 1.503 121.951 120.400 0.080 0.000 2.689 135 D HA -0.003 4.621 4.640 -0.026 0.000 0.237 135 D C 0.328 176.641 176.300 0.021 0.000 1.148 135 D CA 1.539 55.562 54.000 0.038 0.000 0.656 135 D CB -1.673 39.148 40.800 0.034 0.000 1.050 135 D HN 0.942 nan 8.370 nan 0.000 0.426 136 G N -1.336 107.482 108.800 0.029 0.000 2.339 136 G HA2 0.388 4.333 3.960 -0.026 0.000 0.302 136 G HA3 0.388 4.333 3.960 -0.026 0.000 0.302 136 G C -3.225 171.716 174.900 0.069 0.000 1.425 136 G CA -0.876 44.240 45.100 0.027 0.000 0.899 136 G HN -0.009 nan 8.290 nan 0.000 0.619 137 P HA 0.375 nan 4.420 nan 0.000 0.272 137 P C -0.016 177.330 177.300 0.078 0.000 1.223 137 P CA -0.236 62.916 63.100 0.086 0.000 0.784 137 P CB 0.954 32.690 31.700 0.060 0.000 0.923 138 L N 1.333 122.605 121.223 0.082 0.000 2.349 138 L HA 0.491 4.816 4.340 -0.026 0.000 0.275 138 L C 1.248 178.146 176.870 0.045 0.000 1.115 138 L CA -0.047 54.828 54.840 0.059 0.000 0.820 138 L CB 0.613 42.704 42.059 0.052 0.000 1.135 138 L HN 0.482 nan 8.230 nan 0.000 0.445 139 G N 0.891 109.713 108.800 0.037 0.000 2.448 139 G HA2 0.275 4.220 3.960 -0.026 0.000 0.324 139 G HA3 0.275 4.220 3.960 -0.026 0.000 0.324 139 G C -0.127 174.790 174.900 0.027 0.000 1.203 139 G CA -0.398 44.720 45.100 0.031 0.000 0.954 139 G HN 0.642 nan 8.290 nan 0.000 0.480 140 D N -0.266 120.148 120.400 0.024 0.000 2.309 140 D HA -0.081 4.544 4.640 -0.026 0.000 0.212 140 D C 0.888 177.200 176.300 0.020 0.000 0.968 140 D CA 0.635 54.648 54.000 0.021 0.000 0.882 140 D CB 0.319 41.130 40.800 0.019 0.000 0.918 140 D HN 0.398 nan 8.370 nan 0.000 0.503 141 D N 0.849 121.261 120.400 0.020 0.000 2.380 141 D HA -0.074 4.550 4.640 -0.026 0.000 0.270 141 D C 1.040 177.353 176.300 0.021 0.000 1.363 141 D CA 0.003 54.015 54.000 0.019 0.000 1.057 141 D CB 0.333 41.144 40.800 0.019 0.000 1.096 141 D HN 0.075 nan 8.370 nan 0.000 0.524 142 M N 1.524 121.137 119.600 0.022 0.000 2.476 142 M HA -0.110 4.354 4.480 -0.026 0.000 0.262 142 M C 1.326 177.642 176.300 0.026 0.000 1.079 142 M CA 0.584 55.900 55.300 0.025 0.000 1.104 142 M CB -0.333 32.282 32.600 0.024 0.000 1.409 142 M HN 0.243 nan 8.290 nan 0.000 0.467 143 D N 0.855 121.268 120.400 0.022 0.000 2.264 143 D HA -0.115 4.510 4.640 -0.026 0.000 0.208 143 D C 1.812 178.125 176.300 0.022 0.000 0.966 143 D CA 1.173 55.185 54.000 0.021 0.000 0.864 143 D CB 0.370 41.180 40.800 0.017 0.000 0.933 143 D HN 0.167 nan 8.370 nan 0.000 0.499 144 K N -0.569 119.844 120.400 0.022 0.000 2.474 144 K HA 0.147 4.451 4.320 -0.026 0.000 0.204 144 K C 1.417 178.031 176.600 0.022 0.000 1.220 144 K CA -0.109 56.191 56.287 0.021 0.000 0.966 144 K CB 0.155 32.666 32.500 0.019 0.000 1.049 144 K HN -0.118 nan 8.250 nan 0.000 0.554 145 N N 1.015 119.730 118.700 0.025 0.000 2.109 145 N HA -0.104 4.621 4.740 -0.026 0.000 0.188 145 N C 1.157 176.682 175.510 0.026 0.000 1.034 145 N CA 1.136 54.201 53.050 0.025 0.000 0.846 145 N CB 0.182 38.685 38.487 0.027 0.000 1.010 145 N HN 0.100 nan 8.380 nan 0.000 0.425 146 R N 0.235 120.756 120.500 0.036 0.000 2.307 146 R HA 0.114 4.439 4.340 -0.026 0.000 0.199 146 R C 1.786 178.116 176.300 0.050 0.000 1.000 146 R CA 0.568 56.701 56.100 0.055 0.000 1.023 146 R CB -0.004 30.337 30.300 0.069 0.000 0.908 146 R HN 0.217 nan 8.270 nan 0.000 0.473 147 A N 0.950 123.789 122.820 0.033 0.000 2.123 147 A HA 0.019 4.323 4.320 -0.026 0.000 0.214 147 A C 1.964 179.552 177.584 0.007 0.000 1.152 147 A CA 0.457 52.509 52.037 0.026 0.000 0.728 147 A CB -0.156 18.859 19.000 0.024 0.000 0.814 147 A HN 0.135 nan 8.150 nan 0.000 0.464 148 I N -0.221 120.348 120.570 -0.002 0.000 2.202 148 I HA -0.270 3.885 4.170 -0.026 0.000 0.242 148 I C 2.956 179.032 176.117 -0.068 0.000 1.091 148 I CA 1.141 62.429 61.300 -0.019 0.000 1.368 148 I CB -0.276 37.721 38.000 -0.006 0.000 1.058 148 I HN 0.349 nan 8.210 nan 0.000 0.410 149 A N 0.552 123.302 122.820 -0.117 0.000 1.933 149 A HA -0.252 4.053 4.320 -0.026 0.000 0.218 149 A C 2.410 179.815 177.584 -0.299 0.000 1.175 149 A CA 1.765 53.611 52.037 -0.317 0.000 0.628 149 A CB -0.509 18.210 19.000 -0.469 0.000 0.814 149 A HN 0.350 nan 8.150 nan 0.000 0.444 150 K N -0.238 120.111 120.400 -0.085 0.000 2.057 150 K HA -0.162 4.143 4.320 -0.026 0.000 0.206 150 K C 2.303 178.896 176.600 -0.012 0.000 1.050 150 K CA 1.388 57.681 56.287 0.010 0.000 0.935 150 K CB -0.257 32.281 32.500 0.064 0.000 0.715 150 K HN 0.445 nan 8.250 nan 0.000 0.439 151 R N 0.582 121.070 120.500 -0.020 0.000 2.105 151 R HA -0.118 4.206 4.340 -0.026 0.000 0.239 151 R C 2.040 178.328 176.300 -0.020 0.000 1.135 151 R CA 1.756 57.849 56.100 -0.010 0.000 0.967 151 R CB -0.132 30.165 30.300 -0.005 0.000 0.861 151 R HN 0.279 nan 8.270 nan 0.000 0.442 152 I N -0.984 119.555 120.570 -0.052 0.000 2.927 152 I HA 0.247 4.401 4.170 -0.026 0.000 0.268 152 I C 0.777 176.853 176.117 -0.068 0.000 1.153 152 I CA 0.518 61.784 61.300 -0.056 0.000 1.459 152 I CB 0.496 38.453 38.000 -0.070 0.000 1.149 152 I HN 0.369 nan 8.210 nan 0.000 0.443 153 G N 0.283 109.019 108.800 -0.107 0.000 2.674 153 G HA2 -0.135 3.810 3.960 -0.026 0.000 0.686 153 G HA3 -0.135 3.810 3.960 -0.026 0.000 0.686 153 G C -1.177 173.646 174.900 -0.129 0.000 1.195 153 G CA -0.977 44.087 45.100 -0.061 0.000 0.776 153 G HN -0.036 nan 8.290 nan 0.000 0.654 154 Y N 1.728 122.037 120.300 0.014 0.000 2.335 154 Y HA 0.613 5.159 4.550 -0.007 0.000 0.323 154 Y C -0.725 175.194 175.900 0.032 0.000 1.224 154 Y CA -1.089 57.021 58.100 0.018 0.000 1.241 154 Y CB 1.017 39.479 38.460 0.004 0.000 1.235 154 Y HN 0.586 nan 8.280 nan 0.000 0.492 155 P HA 0.252 nan 4.420 nan 0.000 0.274 155 P C -1.100 176.284 177.300 0.141 0.000 1.246 155 P CA -0.259 62.996 63.100 0.258 0.000 0.795 155 P CB 1.166 32.964 31.700 0.162 0.000 1.006 156 V N -1.363 118.594 119.914 0.072 0.000 3.046 156 V HA 0.658 4.763 4.120 -0.026 0.000 0.316 156 V C -0.323 175.779 176.094 0.013 0.000 1.104 156 V CA -1.156 61.140 62.300 -0.006 0.000 1.006 156 V CB 1.989 33.707 31.823 -0.175 0.000 1.058 156 V HN 0.545 nan 8.190 nan 0.000 0.440 157 I N 2.331 122.922 120.570 0.036 0.000 2.433 157 I HA 0.529 4.683 4.170 -0.026 0.000 0.292 157 I C -0.963 175.098 176.117 -0.094 0.000 1.001 157 I CA -0.932 60.372 61.300 0.006 0.000 1.119 157 I CB 1.513 39.620 38.000 0.179 0.000 1.289 157 I HN 0.562 nan 8.210 nan 0.000 0.438 158 I N 7.577 128.084 120.570 -0.105 0.000 2.312 158 I HA 0.317 4.472 4.170 -0.026 0.000 0.291 158 I C -0.188 175.808 176.117 -0.200 0.000 1.031 158 I CA -0.293 60.919 61.300 -0.147 0.000 1.293 158 I CB 0.485 38.438 38.000 -0.077 0.000 1.403 158 I HN 0.517 nan 8.210 nan 0.000 0.484 159 K N 4.523 124.687 120.400 -0.393 0.000 2.316 159 K HA 0.736 5.041 4.320 -0.026 0.000 0.251 159 K C -0.447 175.994 176.600 -0.265 0.000 0.934 159 K CA -0.734 55.304 56.287 -0.415 0.000 0.802 159 K CB 2.611 34.702 32.500 -0.681 0.000 1.171 159 K HN 0.661 nan 8.250 nan 0.000 0.426 160 A N 1.144 123.945 122.820 -0.032 0.000 2.401 160 A HA 0.107 4.412 4.320 -0.026 0.000 0.259 160 A C 1.073 178.769 177.584 0.187 0.000 1.103 160 A CA -0.187 51.909 52.037 0.099 0.000 0.789 160 A CB 0.922 20.011 19.000 0.148 0.000 1.035 160 A HN 0.759 nan 8.150 nan 0.000 0.491 161 S N 1.695 117.534 115.700 0.231 0.000 2.481 161 S HA 0.027 4.482 4.470 -0.026 0.000 0.231 161 S C 1.303 175.912 174.600 0.015 0.000 0.996 161 S CA 1.429 59.722 58.200 0.155 0.000 0.942 161 S CB -0.129 63.130 63.200 0.098 0.000 0.768 161 S HN 1.137 nan 8.310 nan 0.000 0.520 162 G N 0.092 108.869 108.800 -0.039 0.000 3.993 162 G HA2 0.521 4.466 3.960 -0.026 0.000 0.294 162 G HA3 0.521 4.466 3.960 -0.026 0.000 0.294 162 G C 0.206 174.759 174.900 -0.578 0.000 1.043 162 G CA 0.004 45.005 45.100 -0.165 0.000 0.839 162 G HN 0.483 nan 8.290 nan 0.000 0.516 163 G N -1.051 107.414 108.800 -0.559 0.000 2.425 163 G HA2 0.497 4.442 3.960 -0.026 0.000 0.302 163 G HA3 0.497 4.442 3.960 -0.026 0.000 0.302 163 G C 0.418 174.972 174.900 -0.576 0.000 1.159 163 G CA -0.107 44.429 45.100 -0.939 0.000 0.865 163 G HN 0.699 nan 8.290 nan 0.000 0.515 164 G N -0.552 107.940 108.800 -0.513 0.000 5.284 164 G HA2 0.580 4.525 3.960 -0.026 0.000 0.236 164 G HA3 0.580 4.525 3.960 -0.026 0.000 0.236 164 G C 0.171 175.066 174.900 -0.010 0.000 0.870 164 G CA 0.726 45.716 45.100 -0.183 0.000 0.724 164 G HN 1.221 nan 8.290 nan 0.000 0.336 165 G N -0.971 107.876 108.800 0.078 0.000 2.753 165 G HA2 0.493 4.438 3.960 -0.026 0.000 0.303 165 G HA3 0.493 4.438 3.960 -0.026 0.000 0.303 165 G C 0.727 175.701 174.900 0.125 0.000 1.242 165 G CA 0.390 45.568 45.100 0.130 0.000 0.810 165 G HN 0.673 nan 8.290 nan 0.000 0.515 166 G N -0.714 108.167 108.800 0.135 0.000 2.882 166 G HA2 0.304 4.249 3.960 -0.026 0.000 0.206 166 G HA3 0.304 4.249 3.960 -0.026 0.000 0.206 166 G C 0.658 175.629 174.900 0.118 0.000 1.155 166 G CA 0.237 45.423 45.100 0.143 0.000 0.800 166 G HN 0.455 nan 8.290 nan 0.000 0.524 167 R N -1.763 118.827 120.500 0.150 0.000 2.832 167 R HA 0.566 4.891 4.340 -0.026 0.000 0.271 167 R C 0.843 177.295 176.300 0.253 0.000 0.996 167 R CA -0.117 56.070 56.100 0.146 0.000 0.977 167 R CB 1.615 31.940 30.300 0.042 0.000 1.168 167 R HN 0.120 nan 8.270 nan 0.000 0.482 168 G N 1.320 110.234 108.800 0.189 0.000 2.160 168 G HA2 -0.217 3.728 3.960 -0.026 0.000 0.244 168 G HA3 -0.217 3.728 3.960 -0.026 0.000 0.244 168 G C -0.278 174.640 174.900 0.031 0.000 1.022 168 G CA -0.101 45.101 45.100 0.170 0.000 0.741 168 G HN 0.279 nan 8.290 nan 0.000 0.508 169 M N -0.704 118.900 119.600 0.006 0.000 2.213 169 M HA 0.571 5.035 4.480 -0.026 0.000 0.286 169 M C -0.232 176.061 176.300 -0.011 0.000 1.008 169 M CA -0.781 54.490 55.300 -0.047 0.000 0.937 169 M CB 2.423 34.946 32.600 -0.127 0.000 1.600 169 M HN 0.307 nan 8.290 nan 0.000 0.450 170 R N 2.364 122.844 120.500 -0.033 0.000 2.510 170 R HA 0.592 4.916 4.340 -0.026 0.000 0.294 170 R C -2.055 174.196 176.300 -0.082 0.000 1.056 170 R CA -0.380 55.697 56.100 -0.039 0.000 0.918 170 R CB 1.393 31.674 30.300 -0.032 0.000 1.187 170 R HN 0.483 nan 8.270 nan 0.000 0.437 171 V N 5.326 125.160 119.914 -0.133 0.000 2.389 171 V HA 0.365 4.469 4.120 -0.026 0.000 0.264 171 V C -0.253 175.736 176.094 -0.176 0.000 1.049 171 V CA -0.580 61.550 62.300 -0.284 0.000 0.932 171 V CB 1.253 32.780 31.823 -0.494 0.000 1.011 171 V HN 0.528 nan 8.190 nan 0.000 0.475 172 V N 6.881 126.730 119.914 -0.108 0.000 2.417 172 V HA 0.466 4.570 4.120 -0.026 0.000 0.291 172 V C 0.731 176.886 176.094 0.102 0.000 1.024 172 V CA -0.470 61.834 62.300 0.007 0.000 0.861 172 V CB 1.585 33.455 31.823 0.078 0.000 0.985 172 V HN 0.846 nan 8.190 nan 0.000 0.436 173 R N 2.584 123.102 120.500 0.029 0.000 2.342 173 R HA 0.262 4.587 4.340 -0.026 0.000 0.204 173 R C 1.093 177.188 176.300 -0.342 0.000 0.882 173 R CA 0.309 56.407 56.100 -0.004 0.000 1.041 173 R CB 0.770 31.036 30.300 -0.056 0.000 1.188 173 R HN 0.757 nan 8.270 nan 0.000 0.598 174 G N 0.610 109.233 108.800 -0.294 0.000 2.415 174 G HA2 -0.035 3.910 3.960 -0.026 0.000 0.269 174 G HA3 -0.035 3.910 3.960 -0.026 0.000 0.269 174 G C -0.166 174.409 174.900 -0.542 0.000 1.209 174 G CA -0.325 44.548 45.100 -0.378 0.000 0.835 174 G HN -0.046 nan 8.290 nan 0.000 0.534 175 D N 2.055 122.136 120.400 -0.531 0.000 2.084 175 D HA -0.105 4.520 4.640 -0.026 0.000 0.199 175 D C 2.592 178.846 176.300 -0.077 0.000 0.981 175 D CA 1.423 55.221 54.000 -0.338 0.000 0.841 175 D CB 0.003 40.677 40.800 -0.211 0.000 0.997 175 D HN 0.355 nan 8.370 nan 0.000 0.454 176 A N 0.773 123.548 122.820 -0.075 0.000 1.929 176 A HA -0.117 4.187 4.320 -0.026 0.000 0.216 176 A C 1.043 178.617 177.584 -0.017 0.000 1.176 176 A CA 1.029 53.050 52.037 -0.028 0.000 0.628 176 A CB -0.646 18.335 19.000 -0.032 0.000 0.816 176 A HN 0.465 nan 8.150 nan 0.000 0.444 177 E N -0.394 119.783 120.200 -0.039 0.000 1.858 177 E HA 0.325 4.660 4.350 -0.026 0.000 0.278 177 E C -0.121 176.481 176.600 0.003 0.000 1.172 177 E CA -0.043 56.343 56.400 -0.023 0.000 1.127 177 E CB 0.058 29.735 29.700 -0.040 0.000 1.084 177 E HN 0.279 nan 8.360 nan 0.000 0.455 178 L N 1.536 122.773 121.223 0.022 0.000 3.689 178 L HA 0.335 4.659 4.340 -0.026 0.000 0.344 178 L C 1.468 178.356 176.870 0.029 0.000 1.221 178 L CA 0.497 55.362 54.840 0.041 0.000 1.171 178 L CB 0.413 42.523 42.059 0.085 0.000 1.540 178 L HN 0.460 nan 8.230 nan 0.000 0.631 179 A N 0.057 122.889 122.820 0.020 0.000 2.209 179 A HA -0.013 4.291 4.320 -0.026 0.000 0.212 179 A C 1.389 178.980 177.584 0.012 0.000 1.158 179 A CA 1.626 53.673 52.037 0.016 0.000 0.742 179 A CB -0.222 18.784 19.000 0.011 0.000 0.790 179 A HN 0.607 nan 8.150 nan 0.000 0.472 180 Q N -2.869 116.937 119.800 0.010 0.000 1.988 180 Q HA 0.258 4.582 4.340 -0.026 0.000 0.202 180 Q C 0.938 176.941 176.000 0.005 0.000 0.760 180 Q CA 0.676 56.483 55.803 0.007 0.000 0.940 180 Q CB -0.783 27.957 28.738 0.002 0.000 1.214 180 Q HN 0.160 nan 8.270 nan 0.000 0.432 181 S N 0.745 116.450 115.700 0.008 0.000 2.453 181 S HA 0.100 4.555 4.470 -0.026 0.000 0.231 181 S C 1.540 176.143 174.600 0.005 0.000 1.005 181 S CA 0.906 59.110 58.200 0.005 0.000 0.949 181 S CB -0.196 63.011 63.200 0.012 0.000 0.774 181 S HN 0.456 nan 8.310 nan 0.000 0.510 182 I N 0.955 121.531 120.570 0.010 0.000 3.111 182 I HA -0.020 4.134 4.170 -0.026 0.000 0.272 182 I C 2.392 178.516 176.117 0.011 0.000 1.268 182 I CA 0.366 61.672 61.300 0.010 0.000 1.467 182 I CB -0.298 37.711 38.000 0.016 0.000 1.087 182 I HN 0.241 nan 8.210 nan 0.000 0.467 183 S N 1.374 117.079 115.700 0.009 0.000 2.355 183 S HA -0.179 4.276 4.470 -0.026 0.000 0.222 183 S C 2.081 176.685 174.600 0.006 0.000 1.031 183 S CA 1.480 59.685 58.200 0.008 0.000 0.993 183 S CB -0.075 63.129 63.200 0.006 0.000 0.859 183 S HN 0.232 nan 8.310 nan 0.000 0.453 184 M N 1.253 120.854 119.600 0.003 0.000 2.149 184 M HA -0.067 4.398 4.480 -0.026 0.000 0.261 184 M C 2.204 178.506 176.300 0.004 0.000 1.064 184 M CA 1.882 57.182 55.300 0.000 0.000 1.102 184 M CB -0.929 31.669 32.600 -0.003 0.000 1.369 184 M HN 0.314 nan 8.290 nan 0.000 0.408 185 T N -0.768 113.792 114.554 0.009 0.000 2.812 185 T HA -0.032 4.303 4.350 -0.026 0.000 0.264 185 T C 1.950 176.671 174.700 0.035 0.000 1.042 185 T CA 0.919 63.031 62.100 0.020 0.000 1.140 185 T CB -0.182 68.693 68.868 0.012 0.000 0.870 185 T HN 0.327 nan 8.240 nan 0.000 0.445 186 R N 1.014 121.533 120.500 0.031 0.000 2.096 186 R HA 0.013 4.337 4.340 -0.026 0.000 0.235 186 R C 2.795 179.110 176.300 0.025 0.000 1.127 186 R CA 1.285 57.408 56.100 0.039 0.000 0.968 186 R CB -0.495 29.825 30.300 0.033 0.000 0.861 186 R HN 0.387 nan 8.270 nan 0.000 0.440 187 A N 1.249 124.074 122.820 0.009 0.000 1.877 187 A HA -0.178 4.127 4.320 -0.026 0.000 0.216 187 A C 1.908 179.475 177.584 -0.028 0.000 1.186 187 A CA 1.272 53.305 52.037 -0.006 0.000 0.620 187 A CB -0.296 18.699 19.000 -0.008 0.000 0.822 187 A HN 0.298 nan 8.150 nan 0.000 0.443 188 E N -0.386 119.796 120.200 -0.030 0.000 2.106 188 E HA -0.076 4.259 4.350 -0.026 0.000 0.192 188 E C 2.319 178.833 176.600 -0.143 0.000 0.984 188 E CA 0.778 57.133 56.400 -0.075 0.000 0.806 188 E CB -0.243 29.432 29.700 -0.042 0.000 0.750 188 E HN 0.611 nan 8.360 nan 0.000 0.458 189 A N 1.571 124.375 122.820 -0.026 0.000 1.902 189 A HA -0.218 4.087 4.320 -0.026 0.000 0.217 189 A C 2.065 179.642 177.584 -0.010 0.000 1.181 189 A CA 1.689 53.769 52.037 0.072 0.000 0.623 189 A CB -0.270 18.861 19.000 0.218 0.000 0.818 189 A HN 0.023 nan 8.150 nan 0.000 0.443 190 K N -0.607 119.788 120.400 -0.009 0.000 2.305 190 K HA 0.206 4.511 4.320 -0.026 0.000 0.199 190 K C 1.828 178.387 176.600 -0.068 0.000 1.047 190 K CA 0.877 57.158 56.287 -0.009 0.000 0.976 190 K CB -0.194 32.314 32.500 0.013 0.000 0.765 190 K HN 0.351 nan 8.250 nan 0.000 0.474 191 A N 0.103 122.853 122.820 -0.116 0.000 2.067 191 A HA 0.102 4.406 4.320 -0.026 0.000 0.217 191 A C 1.991 179.448 177.584 -0.211 0.000 1.156 191 A CA 1.428 53.387 52.037 -0.130 0.000 0.683 191 A CB -0.271 18.663 19.000 -0.109 0.000 0.808 191 A HN 0.392 nan 8.150 nan 0.000 0.455 192 A N -0.820 121.751 122.820 -0.415 0.000 2.010 192 A HA 0.457 4.762 4.320 -0.026 0.000 0.210 192 A C 1.079 178.364 177.584 -0.499 0.000 1.479 192 A CA 0.839 52.491 52.037 -0.642 0.000 0.748 192 A CB -0.154 18.091 19.000 -1.258 0.000 1.125 192 A HN 0.604 nan 8.150 nan 0.000 0.522 193 F N -0.611 119.357 119.950 0.029 0.000 2.698 193 F HA 0.449 4.960 4.527 -0.027 0.000 0.304 193 F C 0.832 176.651 175.800 0.032 0.000 1.108 193 F CA -0.215 57.805 58.000 0.033 0.000 1.263 193 F CB -0.445 38.577 39.000 0.035 0.000 1.013 193 F HN -0.008 nan 8.300 nan 0.000 0.532 194 S N 1.525 117.289 115.700 0.107 0.000 3.521 194 S HA -0.301 4.154 4.470 -0.026 0.000 0.362 194 S C -0.246 174.422 174.600 0.114 0.000 1.044 194 S CA 1.096 59.347 58.200 0.085 0.000 1.091 194 S CB -1.570 61.670 63.200 0.068 0.000 0.908 194 S HN 0.708 nan 8.310 nan 0.000 0.473 195 N N 0.708 119.505 118.700 0.161 0.000 2.549 195 N HA 0.299 5.024 4.740 -0.026 0.000 0.290 195 N C 0.056 175.657 175.510 0.151 0.000 1.122 195 N CA -0.288 52.847 53.050 0.143 0.000 0.885 195 N CB 1.216 39.789 38.487 0.143 0.000 1.455 195 N HN 0.105 nan 8.380 nan 0.000 0.521 196 D N 3.143 123.604 120.400 0.102 0.000 2.277 196 D HA -0.081 4.544 4.640 -0.026 0.000 0.208 196 D C 0.656 177.013 176.300 0.096 0.000 0.962 196 D CA 0.157 54.211 54.000 0.091 0.000 0.865 196 D CB -0.045 40.792 40.800 0.061 0.000 0.939 196 D HN 0.528 nan 8.370 nan 0.000 0.510 197 M N 1.930 121.586 119.600 0.094 0.000 2.286 197 M HA 0.023 4.488 4.480 -0.026 0.000 0.365 197 M C -0.626 175.751 176.300 0.128 0.000 1.443 197 M CA 0.335 55.692 55.300 0.095 0.000 0.951 197 M CB 0.323 32.972 32.600 0.080 0.000 1.961 197 M HN 0.000 nan 8.290 nan 0.000 0.468 198 V N 4.147 124.139 119.914 0.131 0.000 3.040 198 V HA 0.804 4.908 4.120 -0.026 0.000 0.312 198 V C -1.288 174.930 176.094 0.207 0.000 1.115 198 V CA -0.964 61.425 62.300 0.149 0.000 0.998 198 V CB 1.677 33.538 31.823 0.064 0.000 1.042 198 V HN 0.879 nan 8.190 nan 0.000 0.433 199 Y N 0.986 121.297 120.300 0.019 0.000 2.665 199 Y HA 0.882 5.418 4.550 -0.024 0.000 0.336 199 Y C -0.672 175.235 175.900 0.013 0.000 1.085 199 Y CA -1.969 56.140 58.100 0.016 0.000 1.096 199 Y CB 2.175 40.645 38.460 0.017 0.000 1.301 199 Y HN 0.881 nan 8.280 nan 0.000 0.493 200 M N 2.180 121.806 119.600 0.045 0.000 2.321 200 M HA 0.474 4.939 4.480 -0.026 0.000 0.315 200 M C -1.709 174.608 176.300 0.028 0.000 1.052 200 M CA -0.278 54.989 55.300 -0.055 0.000 0.936 200 M CB 2.126 34.713 32.600 -0.021 0.000 1.639 200 M HN 0.979 nan 8.290 nan 0.000 0.433 201 E N 2.995 123.174 120.200 -0.035 0.000 2.429 201 E HA 0.404 4.739 4.350 -0.026 0.000 0.276 201 E C -1.571 175.023 176.600 -0.011 0.000 0.953 201 E CA -1.234 55.181 56.400 0.026 0.000 0.787 201 E CB 1.712 31.476 29.700 0.106 0.000 1.307 201 E HN 0.545 nan 8.360 nan 0.000 0.458 202 K N 1.266 121.652 120.400 -0.024 0.000 2.484 202 K HA -0.031 4.273 4.320 -0.026 0.000 0.280 202 K C -1.109 175.502 176.600 0.018 0.000 1.013 202 K CA -0.059 56.206 56.287 -0.036 0.000 1.029 202 K CB 0.230 32.674 32.500 -0.093 0.000 0.902 202 K HN 0.539 nan 8.250 nan 0.000 0.481 203 Y N 6.047 126.312 120.300 -0.059 0.000 2.585 203 Y HA 0.125 4.661 4.550 -0.023 0.000 0.354 203 Y C -0.430 175.466 175.900 -0.007 0.000 1.024 203 Y CA -0.269 57.823 58.100 -0.013 0.000 1.321 203 Y CB 0.122 38.590 38.460 0.012 0.000 1.151 203 Y HN 0.433 nan 8.280 nan 0.000 0.525 204 L N 6.439 127.504 121.223 -0.263 0.000 2.360 204 L HA 0.123 4.448 4.340 -0.026 0.000 0.276 204 L C 1.118 177.851 176.870 -0.229 0.000 1.121 204 L CA 0.325 55.033 54.840 -0.220 0.000 0.845 204 L CB 0.841 42.771 42.059 -0.215 0.000 1.143 204 L HN 0.664 nan 8.230 nan 0.000 0.452 205 E N 1.441 121.596 120.200 -0.075 0.000 2.364 205 E HA -0.031 4.304 4.350 -0.026 0.000 0.196 205 E C 0.351 177.015 176.600 0.106 0.000 0.990 205 E CA 0.260 56.665 56.400 0.010 0.000 0.886 205 E CB 0.382 30.105 29.700 0.039 0.000 0.866 205 E HN 0.491 nan 8.360 nan 0.000 0.493 206 N N 0.750 119.485 118.700 0.058 0.000 2.553 206 N HA 0.111 4.836 4.740 -0.026 0.000 0.298 206 N C -2.810 172.715 175.510 0.026 0.000 1.596 206 N CA -1.723 51.370 53.050 0.072 0.000 0.910 206 N CB 0.663 39.172 38.487 0.035 0.000 1.336 206 N HN -0.028 nan 8.380 nan 0.000 0.497 207 P HA 0.403 nan 4.420 nan 0.000 0.285 207 P C -0.621 176.698 177.300 0.032 0.000 1.269 207 P CA -0.359 62.740 63.100 -0.001 0.000 0.844 207 P CB 1.838 33.526 31.700 -0.019 0.000 1.094 208 R N -0.037 120.529 120.500 0.111 0.000 2.643 208 R HA 0.412 4.736 4.340 -0.026 0.000 0.272 208 R C 0.035 176.460 176.300 0.208 0.000 0.995 208 R CA -0.684 55.514 56.100 0.164 0.000 1.032 208 R CB 0.641 31.074 30.300 0.223 0.000 1.126 208 R HN 0.614 nan 8.270 nan 0.000 0.505 209 H N 1.095 120.230 119.070 0.110 0.000 2.640 209 H HA 0.351 4.891 4.556 -0.026 0.000 0.297 209 H C -1.206 174.215 175.328 0.155 0.000 1.073 209 H CA -0.486 55.638 56.048 0.126 0.000 1.305 209 H CB 0.593 30.400 29.762 0.075 0.000 1.404 209 H HN 0.110 nan 8.280 nan 0.000 0.459 210 V N 6.540 126.535 119.914 0.135 0.000 2.531 210 V HA 0.258 4.362 4.120 -0.026 0.000 0.301 210 V C -0.559 175.685 176.094 0.250 0.000 1.034 210 V CA -0.750 61.677 62.300 0.211 0.000 0.865 210 V CB 1.504 33.421 31.823 0.158 0.000 0.995 210 V HN 0.921 nan 8.190 nan 0.000 0.424 211 E N 4.497 124.851 120.200 0.257 0.000 2.312 211 E HA 0.779 5.113 4.350 -0.026 0.000 0.267 211 E C -1.746 175.007 176.600 0.256 0.000 0.894 211 E CA -1.047 55.525 56.400 0.288 0.000 0.773 211 E CB 2.751 32.603 29.700 0.254 0.000 1.241 211 E HN 0.365 nan 8.360 nan 0.000 0.432 212 I N 1.991 122.749 120.570 0.314 0.000 2.362 212 I HA 0.132 4.287 4.170 -0.026 0.000 0.289 212 I C -0.347 175.926 176.117 0.260 0.000 0.994 212 I CA -0.560 60.881 61.300 0.234 0.000 1.158 212 I CB 1.657 39.755 38.000 0.163 0.000 1.315 212 I HN 0.541 nan 8.210 nan 0.000 0.451 213 Q N 6.182 126.100 119.800 0.198 0.000 2.286 213 Q HA 0.607 4.932 4.340 -0.026 0.000 0.257 213 Q C -0.942 175.178 176.000 0.199 0.000 0.941 213 Q CA -0.297 55.612 55.803 0.177 0.000 0.912 213 Q CB 1.178 29.999 28.738 0.139 0.000 1.192 213 Q HN 0.547 nan 8.270 nan 0.000 0.410 214 V N 1.953 121.982 119.914 0.192 0.000 3.001 214 V HA 0.758 4.863 4.120 -0.026 0.000 0.314 214 V C -1.002 175.188 176.094 0.160 0.000 1.099 214 V CA -1.032 61.386 62.300 0.196 0.000 0.989 214 V CB 1.953 33.937 31.823 0.269 0.000 1.040 214 V HN 0.763 nan 8.190 nan 0.000 0.434 215 L N 2.516 123.826 121.223 0.144 0.000 2.408 215 L HA 0.952 5.277 4.340 -0.026 0.000 0.268 215 L C -0.213 176.743 176.870 0.144 0.000 0.986 215 L CA -0.650 54.271 54.840 0.134 0.000 0.820 215 L CB 2.125 44.227 42.059 0.072 0.000 1.303 215 L HN 1.098 nan 8.230 nan 0.000 0.411 216 A N 0.898 123.819 122.820 0.168 0.000 2.455 216 A HA 0.530 4.834 4.320 -0.026 0.000 0.300 216 A C -0.411 177.212 177.584 0.066 0.000 1.040 216 A CA -0.594 51.528 52.037 0.141 0.000 0.697 216 A CB 1.257 20.405 19.000 0.247 0.000 1.265 216 A HN 0.799 nan 8.150 nan 0.000 0.407 217 D N 1.061 121.483 120.400 0.035 0.000 2.349 217 D HA 0.248 4.873 4.640 -0.026 0.000 0.215 217 D C 1.187 177.480 176.300 -0.012 0.000 1.016 217 D CA 0.928 54.930 54.000 0.003 0.000 0.870 217 D CB -0.028 40.772 40.800 0.001 0.000 0.917 217 D HN 1.673 nan 8.370 nan 0.000 0.524 218 G N 0.361 109.160 108.800 -0.002 0.000 2.155 218 G HA2 -0.364 3.581 3.960 -0.026 0.000 0.257 218 G HA3 -0.364 3.581 3.960 -0.026 0.000 0.257 218 G C 0.672 175.570 174.900 -0.005 0.000 0.983 218 G CA 0.499 45.591 45.100 -0.013 0.000 0.676 218 G HN 0.492 nan 8.290 nan 0.000 0.528 219 Q N -1.184 118.618 119.800 0.002 0.000 2.171 219 Q HA 0.452 4.776 4.340 -0.026 0.000 0.218 219 Q C 1.741 177.745 176.000 0.007 0.000 0.822 219 Q CA 0.459 56.263 55.803 0.001 0.000 0.987 219 Q CB 1.115 29.851 28.738 -0.003 0.000 1.144 219 Q HN 1.376 nan 8.270 nan 0.000 0.494 220 G N 1.110 109.919 108.800 0.016 0.000 2.201 220 G HA2 -0.181 3.763 3.960 -0.026 0.000 0.212 220 G HA3 -0.181 3.763 3.960 -0.026 0.000 0.212 220 G C -0.127 174.786 174.900 0.021 0.000 0.994 220 G CA -0.559 44.551 45.100 0.018 0.000 0.644 220 G HN 0.242 nan 8.290 nan 0.000 0.508 221 N N 1.208 119.920 118.700 0.021 0.000 2.479 221 N HA 0.667 5.392 4.740 -0.026 0.000 0.285 221 N C -0.130 175.403 175.510 0.039 0.000 1.075 221 N CA 0.726 53.788 53.050 0.020 0.000 0.967 221 N CB 1.825 40.318 38.487 0.009 0.000 1.137 221 N HN 0.971 nan 8.380 nan 0.000 0.472 222 A N 2.023 124.867 122.820 0.040 0.000 2.488 222 A HA 0.654 4.958 4.320 -0.026 0.000 0.295 222 A C -0.590 177.022 177.584 0.048 0.000 1.045 222 A CA -0.780 51.298 52.037 0.068 0.000 0.703 222 A CB 0.959 20.015 19.000 0.094 0.000 1.271 222 A HN 0.683 nan 8.150 nan 0.000 0.400 223 I N -0.561 120.038 120.570 0.047 0.000 2.785 223 I HA 0.874 5.029 4.170 -0.026 0.000 0.302 223 I C -0.836 175.316 176.117 0.058 0.000 1.069 223 I CA -1.217 60.075 61.300 -0.013 0.000 1.045 223 I CB 2.082 40.022 38.000 -0.100 0.000 1.236 223 I HN 0.747 nan 8.210 nan 0.000 0.429 224 Y N 2.842 123.131 120.300 -0.019 0.000 2.420 224 Y HA 0.797 5.332 4.550 -0.025 0.000 0.334 224 Y C -1.128 174.763 175.900 -0.014 0.000 1.094 224 Y CA -1.536 56.557 58.100 -0.012 0.000 1.126 224 Y CB 1.319 39.747 38.460 -0.054 0.000 1.217 224 Y HN 0.474 nan 8.280 nan 0.000 0.462 225 L N 4.641 125.933 121.223 0.115 0.000 2.679 225 L HA 0.673 4.998 4.340 -0.026 0.000 0.238 225 L C 0.525 177.458 176.870 0.105 0.000 1.330 225 L CA 0.270 55.131 54.840 0.036 0.000 0.935 225 L CB -0.074 42.005 42.059 0.034 0.000 1.243 225 L HN 1.158 nan 8.230 nan 0.000 0.484 226 A N 0.650 123.578 122.820 0.180 0.000 6.082 226 A HA -0.102 4.203 4.320 -0.026 0.000 0.269 226 A C 0.277 177.929 177.584 0.113 0.000 2.078 226 A CA 1.180 53.308 52.037 0.151 0.000 0.711 226 A CB -0.618 18.429 19.000 0.079 0.000 1.114 226 A HN 0.624 nan 8.150 nan 0.000 0.371 227 E N 0.349 120.589 120.200 0.066 0.000 2.410 227 E HA 0.804 5.139 4.350 -0.026 0.000 0.269 227 E C -0.665 175.971 176.600 0.060 0.000 0.937 227 E CA -0.883 55.556 56.400 0.065 0.000 0.793 227 E CB 1.316 31.034 29.700 0.031 0.000 1.314 227 E HN 0.797 nan 8.360 nan 0.000 0.447 228 R N 0.276 120.832 120.500 0.094 0.000 2.750 228 R HA 0.394 4.719 4.340 -0.026 0.000 0.281 228 R C -0.971 175.408 176.300 0.133 0.000 0.972 228 R CA -0.862 55.291 56.100 0.089 0.000 0.912 228 R CB 1.592 31.952 30.300 0.101 0.000 1.187 228 R HN 0.536 nan 8.270 nan 0.000 0.464 229 D N 1.535 122.005 120.400 0.116 0.000 2.303 229 D HA 0.226 4.851 4.640 -0.026 0.000 0.236 229 D C -0.642 175.750 176.300 0.154 0.000 1.068 229 D CA -0.369 53.723 54.000 0.154 0.000 0.830 229 D CB 1.306 42.176 40.800 0.117 0.000 1.109 229 D HN 0.565 nan 8.370 nan 0.000 0.496 230 C N 3.101 122.505 119.300 0.174 0.000 2.814 230 C HA 0.236 4.681 4.460 -0.026 0.000 0.242 230 C C 1.762 176.740 174.990 -0.021 0.000 1.704 230 C CA -0.538 58.489 59.018 0.015 0.000 1.608 230 C CB -1.078 26.565 27.740 -0.162 0.000 2.939 230 C HN 0.521 nan 8.230 nan 0.000 0.512 231 S N 0.929 116.687 115.700 0.097 0.000 2.428 231 S HA 0.068 4.523 4.470 -0.026 0.000 0.230 231 S C 1.094 175.733 174.600 0.066 0.000 1.014 231 S CA 0.874 59.133 58.200 0.099 0.000 0.957 231 S CB -0.097 63.182 63.200 0.132 0.000 0.784 231 S HN 0.604 nan 8.310 nan 0.000 0.499 232 M N 2.969 122.615 119.600 0.075 0.000 2.350 232 M HA 0.269 4.734 4.480 -0.026 0.000 0.338 232 M C -0.237 176.059 176.300 -0.007 0.000 1.559 232 M CA 0.887 56.222 55.300 0.058 0.000 1.217 232 M CB -0.508 32.115 32.600 0.039 0.000 1.808 232 M HN 0.268 nan 8.290 nan 0.000 0.458 233 Q N 1.868 121.656 119.800 -0.020 0.000 2.421 233 Q HA 0.653 4.978 4.340 -0.026 0.000 0.280 233 Q C -0.818 175.122 176.000 -0.100 0.000 1.085 233 Q CA -0.881 54.881 55.803 -0.068 0.000 0.807 233 Q CB 3.660 32.353 28.738 -0.075 0.000 1.405 233 Q HN 0.559 nan 8.270 nan 0.000 0.419 234 R N 1.017 121.431 120.500 -0.143 0.000 2.574 234 R HA 0.369 4.694 4.340 -0.026 0.000 0.288 234 R C -0.791 175.382 176.300 -0.212 0.000 1.004 234 R CA -0.381 55.592 56.100 -0.212 0.000 0.895 234 R CB 0.951 31.059 30.300 -0.320 0.000 1.191 234 R HN 0.715 nan 8.270 nan 0.000 0.444 235 R N 3.975 124.332 120.500 -0.237 0.000 3.405 235 R HA -0.221 4.104 4.340 -0.026 0.000 0.258 235 R C -0.505 175.745 176.300 -0.084 0.000 1.030 235 R CA 1.165 57.152 56.100 -0.188 0.000 0.691 235 R CB -1.790 28.445 30.300 -0.108 0.000 1.093 235 R HN 0.950 nan 8.270 nan 0.000 0.448 236 H N -3.220 115.833 119.070 -0.029 0.000 3.366 236 H HA -0.168 4.372 4.556 -0.027 0.000 0.233 236 H C -0.112 175.182 175.328 -0.056 0.000 1.102 236 H CA 1.691 57.724 56.048 -0.024 0.000 1.184 236 H CB -0.716 29.049 29.762 0.006 0.000 1.216 236 H HN 0.457 nan 8.280 nan 0.000 0.317 237 Q N 1.590 121.384 119.800 -0.008 0.000 2.241 237 Q HA 0.411 4.736 4.340 -0.026 0.000 0.254 237 Q C 0.486 176.437 176.000 -0.083 0.000 0.917 237 Q CA -0.473 55.301 55.803 -0.048 0.000 0.919 237 Q CB 1.821 30.525 28.738 -0.056 0.000 1.237 237 Q HN 0.278 nan 8.270 nan 0.000 0.434 238 K N 0.775 121.113 120.400 -0.104 0.000 2.326 238 K HA 0.192 4.497 4.320 -0.026 0.000 0.275 238 K C 0.569 177.122 176.600 -0.078 0.000 1.018 238 K CA -0.193 56.026 56.287 -0.113 0.000 0.962 238 K CB 0.958 33.368 32.500 -0.151 0.000 0.953 238 K HN 0.279 nan 8.250 nan 0.000 0.475 239 V N 1.687 121.566 119.914 -0.058 0.000 3.090 239 V HA 0.055 4.159 4.120 -0.026 0.000 0.237 239 V C -0.007 176.069 176.094 -0.029 0.000 1.209 239 V CA 0.167 62.446 62.300 -0.035 0.000 1.209 239 V CB 1.139 32.946 31.823 -0.027 0.000 0.971 239 V HN 0.447 nan 8.190 nan 0.000 0.477 240 V N 0.836 120.733 119.914 -0.028 0.000 2.789 240 V HA 0.617 4.722 4.120 -0.026 0.000 0.311 240 V C -1.189 174.926 176.094 0.035 0.000 1.073 240 V CA -0.580 61.716 62.300 -0.008 0.000 0.921 240 V CB 2.169 33.952 31.823 -0.067 0.000 1.009 240 V HN 0.447 nan 8.190 nan 0.000 0.426 241 E N 2.317 122.551 120.200 0.057 0.000 2.343 241 E HA 0.738 5.073 4.350 -0.026 0.000 0.270 241 E C -1.134 175.529 176.600 0.105 0.000 0.895 241 E CA -0.842 55.598 56.400 0.068 0.000 0.767 241 E CB 2.656 32.369 29.700 0.021 0.000 1.248 241 E HN 0.873 nan 8.360 nan 0.000 0.440 242 E N 0.194 120.456 120.200 0.103 0.000 2.413 242 E HA 0.864 5.198 4.350 -0.026 0.000 0.277 242 E C -1.573 175.006 176.600 -0.035 0.000 0.958 242 E CA -1.477 54.968 56.400 0.075 0.000 0.779 242 E CB 1.890 31.717 29.700 0.212 0.000 1.278 242 E HN 0.451 nan 8.360 nan 0.000 0.456 243 A N 1.666 124.348 122.820 -0.230 0.000 2.488 243 A HA 0.661 4.965 4.320 -0.026 0.000 0.298 243 A C -2.804 174.422 177.584 -0.597 0.000 1.044 243 A CA -1.511 50.372 52.037 -0.257 0.000 0.693 243 A CB 1.600 20.541 19.000 -0.099 0.000 1.272 243 A HN 0.520 nan 8.150 nan 0.000 0.402 244 P HA 0.370 nan 4.420 nan 0.000 0.274 244 P C 0.011 177.278 177.300 -0.055 0.000 1.260 244 P CA -0.009 63.021 63.100 -0.116 0.000 0.793 244 P CB 0.704 32.389 31.700 -0.025 0.000 1.048 245 A N 1.423 124.241 122.820 -0.004 0.000 2.409 245 A HA 0.405 4.710 4.320 -0.026 0.000 0.267 245 A C -2.101 175.495 177.584 0.020 0.000 1.127 245 A CA -1.361 50.685 52.037 0.016 0.000 0.795 245 A CB -1.389 17.597 19.000 -0.025 0.000 1.061 245 A HN 0.362 nan 8.150 nan 0.000 0.502 246 P HA 0.232 nan 4.420 nan 0.000 0.264 246 P C 1.154 178.434 177.300 -0.033 0.000 1.183 246 P CA 1.831 64.924 63.100 -0.012 0.000 0.763 246 P CB 0.698 32.351 31.700 -0.078 0.000 0.807 247 G N 2.854 111.633 108.800 -0.035 0.000 2.253 247 G HA2 -0.218 3.727 3.960 -0.026 0.000 0.251 247 G HA3 -0.218 3.727 3.960 -0.026 0.000 0.251 247 G C 0.207 175.097 174.900 -0.016 0.000 0.998 247 G CA -0.453 44.636 45.100 -0.017 0.000 0.621 247 G HN 0.489 nan 8.290 nan 0.000 0.524 248 I N 3.534 124.070 120.570 -0.056 0.000 2.505 248 I HA 0.241 4.395 4.170 -0.026 0.000 0.287 248 I C 1.527 177.634 176.117 -0.016 0.000 1.104 248 I CA 0.564 61.820 61.300 -0.073 0.000 1.387 248 I CB -0.238 37.693 38.000 -0.115 0.000 1.404 248 I HN 0.389 nan 8.210 nan 0.000 0.528 249 T N 4.895 119.451 114.554 0.003 0.000 2.868 249 T HA 0.254 4.589 4.350 -0.026 0.000 0.292 249 T C -1.653 173.061 174.700 0.023 0.000 1.028 249 T CA -1.501 60.608 62.100 0.015 0.000 1.059 249 T CB 1.021 69.900 68.868 0.018 0.000 0.991 249 T HN 0.306 nan 8.240 nan 0.000 0.531 250 P HA -0.160 nan 4.420 nan 0.000 0.217 250 P C 1.592 178.917 177.300 0.043 0.000 1.148 250 P CA 1.060 64.186 63.100 0.043 0.000 0.828 250 P CB 0.064 31.791 31.700 0.045 0.000 0.783 251 E N -0.266 119.955 120.200 0.035 0.000 2.072 251 E HA -0.101 4.234 4.350 -0.026 0.000 0.190 251 E C 2.189 178.817 176.600 0.046 0.000 0.982 251 E CA 0.923 57.346 56.400 0.037 0.000 0.803 251 E CB -1.326 28.388 29.700 0.024 0.000 0.755 251 E HN 0.300 nan 8.360 nan 0.000 0.453 252 L N 0.664 121.913 121.223 0.044 0.000 2.093 252 L HA -0.087 4.237 4.340 -0.026 0.000 0.208 252 L C 3.052 179.939 176.870 0.028 0.000 1.085 252 L CA 1.175 56.065 54.840 0.083 0.000 0.755 252 L CB -0.308 41.822 42.059 0.118 0.000 0.904 252 L HN 0.103 nan 8.230 nan 0.000 0.435 253 R N 0.771 121.261 120.500 -0.016 0.000 2.080 253 R HA -0.217 4.108 4.340 -0.026 0.000 0.236 253 R C 2.543 178.720 176.300 -0.204 0.000 1.137 253 R CA 2.006 58.051 56.100 -0.090 0.000 0.943 253 R CB -0.191 30.116 30.300 0.011 0.000 0.846 253 R HN 0.384 nan 8.270 nan 0.000 0.431 254 R N -1.092 119.361 120.500 -0.078 0.000 2.092 254 R HA -0.196 4.129 4.340 -0.026 0.000 0.231 254 R C 2.261 178.421 176.300 -0.234 0.000 1.119 254 R CA 1.616 57.644 56.100 -0.120 0.000 0.970 254 R CB -1.236 29.101 30.300 0.062 0.000 0.864 254 R HN 0.335 nan 8.270 nan 0.000 0.440 255 Y N 1.624 121.782 120.300 -0.236 0.000 2.053 255 Y HA -0.285 4.250 4.550 -0.026 0.000 0.277 255 Y C 2.212 177.869 175.900 -0.404 0.000 1.159 255 Y CA 1.987 59.941 58.100 -0.244 0.000 1.125 255 Y CB -0.238 38.130 38.460 -0.153 0.000 0.969 255 Y HN 0.082 nan 8.280 nan 0.000 0.492 256 I N 0.613 120.908 120.570 -0.459 0.000 2.353 256 I HA -0.050 4.105 4.170 -0.026 0.000 0.248 256 I C 2.456 178.076 176.117 -0.828 0.000 1.119 256 I CA 1.683 62.490 61.300 -0.821 0.000 1.417 256 I CB -1.095 36.037 38.000 -1.447 0.000 1.078 256 I HN 0.354 nan 8.210 nan 0.000 0.421 257 G N -0.338 107.889 108.800 -0.955 0.000 2.421 257 G HA2 -0.250 3.695 3.960 -0.026 0.000 0.216 257 G HA3 -0.250 3.695 3.960 -0.026 0.000 0.216 257 G C 1.568 175.801 174.900 -1.111 0.000 1.171 257 G CA 0.802 45.009 45.100 -1.487 0.000 0.775 257 G HN 0.468 nan 8.290 nan 0.000 0.543 258 E N 0.010 119.716 120.200 -0.824 0.000 2.118 258 E HA -0.123 4.211 4.350 -0.026 0.000 0.195 258 E C 2.740 179.128 176.600 -0.353 0.000 0.992 258 E CA 0.718 56.906 56.400 -0.353 0.000 0.804 258 E CB -0.083 29.470 29.700 -0.244 0.000 0.741 258 E HN 0.312 nan 8.360 nan 0.000 0.458 259 R N -0.221 119.985 120.500 -0.490 0.000 2.115 259 R HA -0.061 4.263 4.340 -0.026 0.000 0.230 259 R C 2.380 178.406 176.300 -0.458 0.000 1.111 259 R CA 1.109 56.940 56.100 -0.449 0.000 0.976 259 R CB -0.197 29.788 30.300 -0.525 0.000 0.870 259 R HN 0.230 nan 8.270 nan 0.000 0.445 260 C N -0.437 118.523 119.300 -0.566 0.000 2.446 260 C HA 0.030 4.475 4.460 -0.026 0.000 0.277 260 C C 2.810 177.531 174.990 -0.448 0.000 1.275 260 C CA 0.718 59.242 59.018 -0.823 0.000 1.727 260 C CB -0.744 26.512 27.740 -0.807 0.000 2.010 260 C HN 0.589 nan 8.230 nan 0.000 0.486 261 A N 0.334 123.034 122.820 -0.199 0.000 1.969 261 A HA -0.181 4.123 4.320 -0.026 0.000 0.218 261 A C 2.234 179.794 177.584 -0.040 0.000 1.169 261 A CA 1.736 53.762 52.037 -0.019 0.000 0.635 261 A CB -0.536 18.524 19.000 0.099 0.000 0.810 261 A HN 0.676 nan 8.150 nan 0.000 0.445 262 K N -0.113 120.223 120.400 -0.107 0.000 2.057 262 K HA -0.076 4.228 4.320 -0.026 0.000 0.206 262 K C 2.148 178.702 176.600 -0.076 0.000 1.050 262 K CA 1.159 57.392 56.287 -0.089 0.000 0.935 262 K CB -0.326 32.100 32.500 -0.122 0.000 0.715 262 K HN 0.344 nan 8.250 nan 0.000 0.439 263 A N 1.087 123.827 122.820 -0.133 0.000 1.908 263 A HA -0.194 4.111 4.320 -0.026 0.000 0.218 263 A C 2.461 180.082 177.584 0.061 0.000 1.181 263 A CA 1.732 53.724 52.037 -0.076 0.000 0.627 263 A CB -1.104 17.789 19.000 -0.179 0.000 0.818 263 A HN 0.573 nan 8.150 nan 0.000 0.445 264 C N -1.249 118.120 119.300 0.116 0.000 2.393 264 C HA -0.126 4.319 4.460 -0.026 0.000 0.276 264 C C 2.749 177.828 174.990 0.148 0.000 1.215 264 C CA 1.278 60.412 59.018 0.193 0.000 1.743 264 C CB -1.382 26.483 27.740 0.207 0.000 2.044 264 C HN 0.479 nan 8.230 nan 0.000 0.464 265 V N 1.112 121.076 119.914 0.082 0.000 2.295 265 V HA -0.210 3.894 4.120 -0.026 0.000 0.246 265 V C 2.088 178.208 176.094 0.044 0.000 1.049 265 V CA 2.379 64.713 62.300 0.056 0.000 1.024 265 V CB -0.795 31.044 31.823 0.026 0.000 0.648 265 V HN 0.460 nan 8.190 nan 0.000 0.447 266 D N 0.448 120.865 120.400 0.027 0.000 2.123 266 D HA -0.142 4.483 4.640 -0.026 0.000 0.196 266 D C 1.845 178.163 176.300 0.031 0.000 0.992 266 D CA 1.874 55.883 54.000 0.014 0.000 0.833 266 D CB -0.258 40.536 40.800 -0.010 0.000 0.954 266 D HN 0.675 nan 8.370 nan 0.000 0.455 267 I N -3.877 116.729 120.570 0.061 0.000 3.793 267 I HA 0.308 4.463 4.170 -0.026 0.000 0.315 267 I C 1.109 177.282 176.117 0.093 0.000 1.275 267 I CA 0.438 61.783 61.300 0.076 0.000 1.214 267 I CB -0.091 37.965 38.000 0.094 0.000 1.018 267 I HN 0.001 nan 8.210 nan 0.000 0.439 268 G N 1.512 110.368 108.800 0.093 0.000 2.221 268 G HA2 -0.359 3.586 3.960 -0.026 0.000 0.265 268 G HA3 -0.359 3.586 3.960 -0.026 0.000 0.265 268 G C 0.006 174.962 174.900 0.093 0.000 1.041 268 G CA 0.232 45.376 45.100 0.073 0.000 0.807 268 G HN 0.664 nan 8.290 nan 0.000 0.502 269 Y N 0.407 120.726 120.300 0.031 0.000 2.597 269 Y HA 0.426 4.960 4.550 -0.025 0.000 0.336 269 Y C 0.971 176.888 175.900 0.028 0.000 1.216 269 Y CA 0.286 58.406 58.100 0.033 0.000 1.463 269 Y CB 0.510 39.002 38.460 0.054 0.000 1.303 269 Y HN 0.366 nan 8.280 nan 0.000 0.576 270 R N 4.091 124.223 120.500 -0.613 0.000 2.532 270 R HA 0.556 4.881 4.340 -0.026 0.000 0.297 270 R C -0.359 175.635 176.300 -0.510 0.000 0.984 270 R CA 0.260 56.135 56.100 -0.374 0.000 0.884 270 R CB 1.070 31.232 30.300 -0.231 0.000 1.182 270 R HN 1.015 nan 8.270 nan 0.000 0.442 271 G N 1.978 110.664 108.800 -0.190 0.000 2.500 271 G HA2 0.024 3.969 3.960 -0.026 0.000 0.209 271 G HA3 0.024 3.969 3.960 -0.026 0.000 0.209 271 G C -1.077 173.896 174.900 0.121 0.000 1.283 271 G CA -0.444 44.599 45.100 -0.094 0.000 0.960 271 G HN 0.831 nan 8.290 nan 0.000 0.528 272 A N -0.507 122.379 122.820 0.110 0.000 2.340 272 A HA 0.956 5.260 4.320 -0.026 0.000 0.268 272 A C 0.866 178.633 177.584 0.305 0.000 1.100 272 A CA 1.176 53.317 52.037 0.173 0.000 0.803 272 A CB 0.958 20.001 19.000 0.071 0.000 1.043 272 A HN 2.590 nan 8.150 nan 0.000 0.488 273 G N -0.627 108.289 108.800 0.194 0.000 2.623 273 G HA2 0.590 4.534 3.960 -0.026 0.000 0.290 273 G HA3 0.590 4.534 3.960 -0.026 0.000 0.290 273 G C -1.189 173.669 174.900 -0.070 0.000 1.437 273 G CA -0.331 44.770 45.100 0.002 0.000 0.798 273 G HN 0.827 nan 8.290 nan 0.000 0.488 274 T N 0.601 115.056 114.554 -0.165 0.000 2.928 274 T HA 0.482 4.817 4.350 -0.026 0.000 0.296 274 T C -1.278 173.308 174.700 -0.190 0.000 1.000 274 T CA -0.217 61.850 62.100 -0.056 0.000 0.989 274 T CB 0.985 69.875 68.868 0.037 0.000 1.005 274 T HN 0.310 nan 8.240 nan 0.000 0.442 275 F N 2.505 122.461 119.950 0.009 0.000 2.404 275 F HA 0.333 4.845 4.527 -0.026 0.000 0.358 275 F C 1.146 176.855 175.800 -0.151 0.000 1.120 275 F CA -0.722 57.255 58.000 -0.038 0.000 1.144 275 F CB 0.684 39.726 39.000 0.069 0.000 1.133 275 F HN 0.418 nan 8.300 nan 0.000 0.495 276 E N 3.879 123.941 120.200 -0.230 0.000 2.227 276 E HA 0.441 4.776 4.350 -0.026 0.000 0.282 276 E C -1.172 175.072 176.600 -0.592 0.000 1.015 276 E CA -0.448 55.769 56.400 -0.306 0.000 0.823 276 E CB 1.336 30.896 29.700 -0.233 0.000 1.081 276 E HN 0.352 nan 8.360 nan 0.000 0.396 277 F N 1.484 121.345 119.950 -0.148 0.000 2.577 277 F HA 0.325 4.836 4.527 -0.026 0.000 0.318 277 F C -0.469 175.311 175.800 -0.034 0.000 1.065 277 F CA -1.182 56.839 58.000 0.035 0.000 0.929 277 F CB 0.983 40.183 39.000 0.333 0.000 1.237 277 F HN 0.189 nan 8.300 nan 0.000 0.468 278 L N 2.510 123.906 121.223 0.289 0.000 2.292 278 L HA 0.351 4.675 4.340 -0.026 0.000 0.284 278 L C -0.884 176.211 176.870 0.375 0.000 1.065 278 L CA -0.552 54.435 54.840 0.244 0.000 0.806 278 L CB 0.659 42.813 42.059 0.158 0.000 1.175 278 L HN 0.513 nan 8.230 nan 0.000 0.431 279 F N 3.856 123.839 119.950 0.054 0.000 2.427 279 F HA 0.520 5.033 4.527 -0.025 0.000 0.348 279 F C -0.147 175.613 175.800 -0.067 0.000 1.125 279 F CA -0.260 57.650 58.000 -0.150 0.000 0.989 279 F CB 0.937 39.730 39.000 -0.345 0.000 1.165 279 F HN 0.580 nan 8.300 nan 0.000 0.442 280 E N 5.133 125.029 120.200 -0.506 0.000 2.304 280 E HA 0.228 4.563 4.350 -0.026 0.000 0.277 280 E C -0.756 175.590 176.600 -0.424 0.000 0.898 280 E CA -0.665 55.516 56.400 -0.364 0.000 0.764 280 E CB 1.052 30.705 29.700 -0.077 0.000 1.216 280 E HN 0.729 nan 8.360 nan 0.000 0.419 281 N N 2.702 121.166 118.700 -0.394 0.000 2.716 281 N HA -0.236 4.489 4.740 -0.026 0.000 0.250 281 N C 0.539 175.821 175.510 -0.380 0.000 1.033 281 N CA 1.587 54.463 53.050 -0.291 0.000 0.727 281 N CB -1.351 37.053 38.487 -0.138 0.000 0.950 281 N HN 0.979 nan 8.380 nan 0.000 0.541 282 G N -1.323 107.056 108.800 -0.702 0.000 2.148 282 G HA2 -0.315 3.630 3.960 -0.026 0.000 0.254 282 G HA3 -0.315 3.630 3.960 -0.026 0.000 0.254 282 G C -0.304 174.337 174.900 -0.431 0.000 0.981 282 G CA 0.714 45.507 45.100 -0.512 0.000 0.670 282 G HN 0.517 nan 8.290 nan 0.000 0.528 283 E N -0.655 119.178 120.200 -0.612 0.000 2.222 283 E HA 0.608 4.942 4.350 -0.026 0.000 0.267 283 E C -0.681 175.579 176.600 -0.566 0.000 0.884 283 E CA -0.822 55.301 56.400 -0.463 0.000 0.764 283 E CB 1.377 30.809 29.700 -0.447 0.000 1.169 283 E HN 0.122 nan 8.360 nan 0.000 0.413 284 F N 1.357 121.140 119.950 -0.278 0.000 2.385 284 F HA 0.305 4.817 4.527 -0.025 0.000 0.336 284 F C -0.181 175.429 175.800 -0.318 0.000 1.100 284 F CA -0.383 57.530 58.000 -0.146 0.000 1.116 284 F CB 0.746 39.569 39.000 -0.296 0.000 1.166 284 F HN 0.316 nan 8.300 nan 0.000 0.511 285 Y N 3.254 123.883 120.300 0.548 0.000 2.349 285 Y HA 0.245 4.781 4.550 -0.023 0.000 0.324 285 Y C -0.354 175.857 175.900 0.518 0.000 1.005 285 Y CA -1.297 57.075 58.100 0.453 0.000 1.240 285 Y CB 0.997 39.595 38.460 0.229 0.000 1.117 285 Y HN 0.482 nan 8.280 nan 0.000 0.463 286 F N 5.575 125.800 119.950 0.458 0.000 2.608 286 F HA 0.117 4.628 4.527 -0.026 0.000 0.380 286 F C 0.895 176.691 175.800 -0.007 0.000 1.083 286 F CA 0.250 58.212 58.000 -0.063 0.000 1.266 286 F CB 0.645 39.598 39.000 -0.078 0.000 1.076 286 F HN 0.576 nan 8.300 nan 0.000 0.574 287 I N 0.911 120.930 120.570 -0.919 0.000 3.812 287 I HA 0.388 4.543 4.170 -0.026 0.000 0.292 287 I C -0.541 174.962 176.117 -1.022 0.000 1.206 287 I CA -0.013 60.890 61.300 -0.661 0.000 1.370 287 I CB 0.159 37.983 38.000 -0.292 0.000 1.328 287 I HN 0.614 nan 8.210 nan 0.000 0.453 288 E N 1.127 120.497 120.200 -1.384 0.000 2.409 288 E HA 0.431 4.765 4.350 -0.026 0.000 0.280 288 E C -1.407 174.876 176.600 -0.529 0.000 1.079 288 E CA -0.902 54.970 56.400 -0.879 0.000 0.840 288 E CB 1.693 31.193 29.700 -0.335 0.000 1.309 288 E HN 0.179 nan 8.360 nan 0.000 0.447 289 M N 2.214 121.737 119.600 -0.128 0.000 2.227 289 M HA 0.441 4.906 4.480 -0.026 0.000 0.335 289 M C -1.549 174.651 176.300 -0.167 0.000 1.053 289 M CA -0.802 54.375 55.300 -0.205 0.000 0.973 289 M CB 1.379 33.779 32.600 -0.333 0.000 1.623 289 M HN 0.495 nan 8.290 nan 0.000 0.434 290 N N 3.082 121.686 118.700 -0.160 0.000 2.408 290 N HA 0.191 4.916 4.740 -0.026 0.000 0.257 290 N C -0.382 175.103 175.510 -0.042 0.000 1.064 290 N CA -0.033 52.976 53.050 -0.067 0.000 0.952 290 N CB 1.278 39.748 38.487 -0.028 0.000 1.093 290 N HN 0.582 nan 8.380 nan 0.000 0.490 291 T N 0.452 115.034 114.554 0.047 0.000 3.629 291 T HA 0.498 4.832 4.350 -0.026 0.000 0.317 291 T C 0.286 175.110 174.700 0.207 0.000 1.690 291 T CA -0.719 61.497 62.100 0.193 0.000 1.276 291 T CB -0.473 68.543 68.868 0.246 0.000 1.205 291 T HN 0.731 nan 8.240 nan 0.000 0.824 292 R N -0.727 119.875 120.500 0.169 0.000 2.829 292 R HA 0.519 4.843 4.340 -0.026 0.000 0.284 292 R C -1.529 174.841 176.300 0.118 0.000 1.006 292 R CA -1.235 54.944 56.100 0.133 0.000 0.844 292 R CB 0.026 30.415 30.300 0.148 0.000 1.309 292 R HN 0.140 nan 8.270 nan 0.000 0.494 293 I N 1.292 121.930 120.570 0.114 0.000 2.813 293 I HA 0.025 4.180 4.170 -0.026 0.000 0.287 293 I C 0.015 176.233 176.117 0.169 0.000 1.196 293 I CA 0.664 62.025 61.300 0.101 0.000 1.421 293 I CB 0.825 38.844 38.000 0.031 0.000 1.365 293 I HN 0.613 nan 8.210 nan 0.000 0.591 294 Q N 4.026 123.922 119.800 0.161 0.000 2.230 294 Q HA 0.312 4.636 4.340 -0.026 0.000 0.248 294 Q C 0.637 176.756 176.000 0.198 0.000 0.915 294 Q CA -0.292 55.591 55.803 0.133 0.000 0.900 294 Q CB 1.663 30.470 28.738 0.115 0.000 1.229 294 Q HN 0.598 nan 8.270 nan 0.000 0.439 295 V N 2.610 122.480 119.914 -0.074 0.000 2.287 295 V HA -0.235 3.870 4.120 -0.026 0.000 0.248 295 V C 1.530 177.609 176.094 -0.025 0.000 1.053 295 V CA 2.365 64.548 62.300 -0.195 0.000 1.027 295 V CB -0.668 30.881 31.823 -0.457 0.000 0.646 295 V HN 0.939 nan 8.190 nan 0.000 0.447 296 E N 1.015 121.192 120.200 -0.038 0.000 2.403 296 E HA -0.148 4.186 4.350 -0.026 0.000 0.187 296 E C 1.679 178.258 176.600 -0.036 0.000 1.073 296 E CA 0.327 56.694 56.400 -0.055 0.000 0.888 296 E CB -0.835 28.848 29.700 -0.030 0.000 1.035 296 E HN 0.910 nan 8.360 nan 0.000 0.471 297 H N 0.992 120.080 119.070 0.030 0.000 2.431 297 H HA -0.030 4.510 4.556 -0.026 0.000 0.297 297 H C -0.980 174.369 175.328 0.034 0.000 1.115 297 H CA 1.202 57.276 56.048 0.043 0.000 1.277 297 H CB -1.710 28.087 29.762 0.059 0.000 1.372 297 H HN 0.170 nan 8.280 nan 0.000 0.516 298 P HA -0.158 nan 4.420 nan 0.000 0.216 298 P C 2.323 179.586 177.300 -0.063 0.000 1.150 298 P CA 2.073 65.031 63.100 -0.236 0.000 0.843 298 P CB -0.274 31.263 31.700 -0.272 0.000 0.787 299 V N -3.633 116.257 119.914 -0.039 0.000 2.407 299 V HA -0.231 3.874 4.120 -0.026 0.000 0.248 299 V C 1.904 178.009 176.094 0.018 0.000 1.055 299 V CA 2.567 64.870 62.300 0.004 0.000 1.049 299 V CB -2.250 29.575 31.823 0.003 0.000 0.662 299 V HN 0.070 nan 8.190 nan 0.000 0.455 300 T N 0.356 114.929 114.554 0.032 0.000 2.777 300 T HA -0.118 4.217 4.350 -0.026 0.000 0.266 300 T C 1.810 176.537 174.700 0.045 0.000 1.040 300 T CA 1.876 64.004 62.100 0.047 0.000 1.141 300 T CB -0.329 68.585 68.868 0.076 0.000 0.868 300 T HN 0.687 nan 8.240 nan 0.000 0.444 301 E N 0.805 121.036 120.200 0.052 0.000 2.085 301 E HA -0.132 4.202 4.350 -0.026 0.000 0.194 301 E C 2.232 178.828 176.600 -0.007 0.000 0.994 301 E CA 1.046 57.468 56.400 0.038 0.000 0.801 301 E CB -0.170 29.565 29.700 0.059 0.000 0.743 301 E HN 0.342 nan 8.360 nan 0.000 0.453 302 M N 0.301 119.893 119.600 -0.013 0.000 2.117 302 M HA -0.110 4.354 4.480 -0.026 0.000 0.262 302 M C 2.558 178.809 176.300 -0.082 0.000 1.065 302 M CA 1.336 56.590 55.300 -0.076 0.000 1.114 302 M CB -0.893 31.729 32.600 0.036 0.000 1.361 302 M HN 0.231 nan 8.290 nan 0.000 0.408 303 I N -2.608 117.994 120.570 0.053 0.000 3.419 303 I HA 0.019 4.174 4.170 -0.026 0.000 0.286 303 I C 1.757 177.913 176.117 0.065 0.000 1.268 303 I CA 1.158 62.529 61.300 0.118 0.000 1.414 303 I CB -0.515 37.547 38.000 0.103 0.000 1.074 303 I HN 0.240 nan 8.210 nan 0.000 0.457 304 T N -3.585 110.986 114.554 0.027 0.000 2.955 304 T HA 0.437 4.771 4.350 -0.026 0.000 0.251 304 T C 1.673 176.379 174.700 0.010 0.000 1.002 304 T CA 0.530 62.645 62.100 0.025 0.000 0.970 304 T CB 0.471 69.347 68.868 0.015 0.000 1.091 304 T HN 0.565 nan 8.240 nan 0.000 0.495 305 G N 1.201 109.993 108.800 -0.014 0.000 2.179 305 G HA2 -0.242 3.703 3.960 -0.026 0.000 0.260 305 G HA3 -0.242 3.703 3.960 -0.026 0.000 0.260 305 G C 0.096 174.995 174.900 -0.002 0.000 0.977 305 G CA 0.083 45.172 45.100 -0.019 0.000 0.641 305 G HN 0.769 nan 8.290 nan 0.000 0.533 306 V N 1.843 121.761 119.914 0.008 0.000 2.455 306 V HA 0.361 4.465 4.120 -0.026 0.000 0.273 306 V C 0.364 176.475 176.094 0.029 0.000 1.045 306 V CA -0.407 61.902 62.300 0.014 0.000 0.976 306 V CB 1.689 33.519 31.823 0.011 0.000 0.993 306 V HN 0.343 nan 8.190 nan 0.000 0.475 307 D N 4.650 125.066 120.400 0.026 0.000 2.374 307 D HA 0.173 4.798 4.640 -0.026 0.000 0.240 307 D C 0.929 177.248 176.300 0.032 0.000 1.229 307 D CA 0.005 54.027 54.000 0.037 0.000 0.895 307 D CB 1.149 41.964 40.800 0.025 0.000 1.046 307 D HN 0.463 nan 8.370 nan 0.000 0.498 308 L N 4.012 125.264 121.223 0.049 0.000 2.141 308 L HA -0.146 4.179 4.340 -0.026 0.000 0.209 308 L C 2.136 178.988 176.870 -0.030 0.000 1.094 308 L CA 0.474 55.323 54.840 0.015 0.000 0.763 308 L CB -0.103 41.974 42.059 0.030 0.000 0.908 308 L HN 0.522 nan 8.230 nan 0.000 0.437 309 I N -0.089 120.451 120.570 -0.049 0.000 2.233 309 I HA -0.228 3.927 4.170 -0.026 0.000 0.243 309 I C 2.421 178.540 176.117 0.003 0.000 1.093 309 I CA 1.407 62.686 61.300 -0.036 0.000 1.380 309 I CB -0.939 37.021 38.000 -0.067 0.000 1.067 309 I HN 0.275 nan 8.210 nan 0.000 0.413 310 K N 0.637 121.039 120.400 0.003 0.000 2.103 310 K HA -0.191 4.114 4.320 -0.026 0.000 0.207 310 K C 1.973 178.574 176.600 0.001 0.000 1.048 310 K CA 1.126 57.416 56.287 0.005 0.000 0.930 310 K CB -0.054 32.450 32.500 0.007 0.000 0.716 310 K HN 0.285 nan 8.250 nan 0.000 0.444 311 E N 1.132 121.332 120.200 0.000 0.000 2.077 311 E HA -0.197 4.137 4.350 -0.026 0.000 0.193 311 E C 2.068 178.660 176.600 -0.014 0.000 0.989 311 E CA 1.176 57.575 56.400 -0.003 0.000 0.800 311 E CB -0.140 29.562 29.700 0.004 0.000 0.746 311 E HN 0.388 nan 8.360 nan 0.000 0.452 312 Q N 0.162 119.950 119.800 -0.020 0.000 2.112 312 Q HA -0.139 4.186 4.340 -0.026 0.000 0.206 312 Q C 2.457 178.416 176.000 -0.067 0.000 0.987 312 Q CA 1.140 56.910 55.803 -0.055 0.000 0.858 312 Q CB -0.176 28.526 28.738 -0.061 0.000 0.905 312 Q HN 0.278 nan 8.270 nan 0.000 0.420 313 L N -0.191 121.014 121.223 -0.029 0.000 2.109 313 L HA -0.148 4.176 4.340 -0.026 0.000 0.207 313 L C 2.472 179.327 176.870 -0.025 0.000 1.086 313 L CA 0.981 55.807 54.840 -0.023 0.000 0.760 313 L CB -0.300 41.764 42.059 0.007 0.000 0.910 313 L HN 0.135 nan 8.230 nan 0.000 0.437 314 R N 0.129 120.618 120.500 -0.018 0.000 2.075 314 R HA -0.093 4.232 4.340 -0.026 0.000 0.232 314 R C 2.300 178.586 176.300 -0.023 0.000 1.126 314 R CA 1.273 57.363 56.100 -0.016 0.000 0.963 314 R CB -0.372 29.922 30.300 -0.010 0.000 0.858 314 R HN 0.303 nan 8.270 nan 0.000 0.435 315 I N 0.727 121.279 120.570 -0.030 0.000 2.179 315 I HA -0.270 3.884 4.170 -0.026 0.000 0.242 315 I C 2.607 178.695 176.117 -0.048 0.000 1.088 315 I CA 1.331 62.609 61.300 -0.037 0.000 1.357 315 I CB -0.411 37.563 38.000 -0.043 0.000 1.051 315 I HN 0.189 nan 8.210 nan 0.000 0.409 316 A N 0.617 123.398 122.820 -0.064 0.000 1.978 316 A HA -0.133 4.172 4.320 -0.026 0.000 0.220 316 A C 2.379 179.939 177.584 -0.039 0.000 1.170 316 A CA 1.747 53.743 52.037 -0.069 0.000 0.636 316 A CB -0.721 18.218 19.000 -0.101 0.000 0.810 316 A HN 0.450 nan 8.150 nan 0.000 0.448 317 A N -1.940 120.862 122.820 -0.030 0.000 2.235 317 A HA 0.388 4.693 4.320 -0.026 0.000 0.208 317 A C 1.818 179.392 177.584 -0.017 0.000 1.172 317 A CA 1.279 53.305 52.037 -0.018 0.000 0.786 317 A CB -0.908 18.085 19.000 -0.013 0.000 0.804 317 A HN 1.892 nan 8.150 nan 0.000 0.479 318 G N -1.440 107.347 108.800 -0.021 0.000 2.157 318 G HA2 -0.235 3.709 3.960 -0.026 0.000 0.239 318 G HA3 -0.235 3.709 3.960 -0.026 0.000 0.239 318 G C 0.024 174.915 174.900 -0.016 0.000 0.982 318 G CA 0.159 45.248 45.100 -0.019 0.000 0.650 318 G HN 0.626 nan 8.290 nan 0.000 0.527 319 Q N 1.475 121.266 119.800 -0.015 0.000 2.332 319 Q HA 0.374 4.699 4.340 -0.026 0.000 0.263 319 Q C -2.006 173.987 176.000 -0.011 0.000 0.979 319 Q CA -1.360 54.436 55.803 -0.012 0.000 0.885 319 Q CB 1.162 29.894 28.738 -0.010 0.000 1.218 319 Q HN 0.321 nan 8.270 nan 0.000 0.405 320 P HA -0.005 nan 4.420 nan 0.000 0.272 320 P C -0.321 176.975 177.300 -0.007 0.000 1.230 320 P CA -0.209 62.887 63.100 -0.007 0.000 0.788 320 P CB 0.681 32.378 31.700 -0.006 0.000 0.949 321 L N 1.566 122.786 121.223 -0.004 0.000 2.615 321 L HA -0.104 4.221 4.340 -0.026 0.000 0.284 321 L C 1.787 178.651 176.870 -0.009 0.000 1.237 321 L CA 0.417 55.254 54.840 -0.005 0.000 0.905 321 L CB -0.077 41.980 42.059 -0.003 0.000 1.149 321 L HN 0.513 nan 8.230 nan 0.000 0.499 322 S N 3.388 119.082 115.700 -0.009 0.000 2.603 322 S HA 0.236 4.691 4.470 -0.026 0.000 0.220 322 S C 0.284 174.875 174.600 -0.014 0.000 0.967 322 S CA -0.141 58.053 58.200 -0.010 0.000 0.920 322 S CB -0.272 62.924 63.200 -0.007 0.000 0.773 322 S HN 0.460 nan 8.310 nan 0.000 0.529 323 I N 1.637 122.194 120.570 -0.022 0.000 2.534 323 I HA 0.410 4.565 4.170 -0.026 0.000 0.288 323 I C -0.711 175.376 176.117 -0.050 0.000 1.077 323 I CA -0.925 60.353 61.300 -0.036 0.000 1.051 323 I CB 1.970 39.944 38.000 -0.043 0.000 1.234 323 I HN -0.161 nan 8.210 nan 0.000 0.425 324 K N 3.804 124.169 120.400 -0.058 0.000 2.098 324 K HA 0.250 4.555 4.320 -0.026 0.000 0.257 324 K C 0.638 177.164 176.600 -0.124 0.000 0.999 324 K CA -0.634 55.610 56.287 -0.072 0.000 0.924 324 K CB 1.176 33.644 32.500 -0.054 0.000 1.028 324 K HN 0.465 nan 8.250 nan 0.000 0.466 325 Q N 1.996 121.709 119.800 -0.144 0.000 2.112 325 Q HA -0.234 4.091 4.340 -0.026 0.000 0.206 325 Q C 1.542 177.389 176.000 -0.254 0.000 0.987 325 Q CA 2.263 57.924 55.803 -0.237 0.000 0.858 325 Q CB -0.042 28.565 28.738 -0.218 0.000 0.905 325 Q HN 0.733 nan 8.270 nan 0.000 0.420 326 E N -0.425 119.673 120.200 -0.169 0.000 2.267 326 E HA -0.236 4.099 4.350 -0.026 0.000 0.197 326 E C 1.037 177.492 176.600 -0.243 0.000 0.998 326 E CA 1.506 57.815 56.400 -0.152 0.000 0.830 326 E CB -0.240 29.425 29.700 -0.058 0.000 0.751 326 E HN 0.558 nan 8.360 nan 0.000 0.491 327 E N 0.804 120.871 120.200 -0.222 0.000 2.479 327 E HA 0.090 4.424 4.350 -0.026 0.000 0.193 327 E C -0.319 176.083 176.600 -0.329 0.000 1.049 327 E CA -0.132 56.154 56.400 -0.190 0.000 0.870 327 E CB 0.943 30.607 29.700 -0.061 0.000 0.944 327 E HN 0.032 nan 8.360 nan 0.000 0.492 328 V N 2.145 121.797 119.914 -0.438 0.000 2.408 328 V HA 0.126 4.230 4.120 -0.026 0.000 0.267 328 V C -0.545 175.244 176.094 -0.508 0.000 1.047 328 V CA -0.161 61.923 62.300 -0.360 0.000 0.937 328 V CB 0.128 31.766 31.823 -0.307 0.000 0.999 328 V HN 0.186 nan 8.190 nan 0.000 0.472 329 H N 2.065 121.115 119.070 -0.033 0.000 2.538 329 H HA 0.553 5.093 4.556 -0.026 0.000 0.353 329 H C -0.550 174.783 175.328 0.007 0.000 1.109 329 H CA -0.796 55.246 56.048 -0.011 0.000 1.192 329 H CB 1.994 31.755 29.762 -0.001 0.000 1.555 329 H HN 0.434 nan 8.280 nan 0.000 0.518 330 V N 3.868 123.864 119.914 0.136 0.000 2.432 330 V HA 0.269 4.374 4.120 -0.026 0.000 0.271 330 V C 0.187 176.352 176.094 0.118 0.000 1.046 330 V CA -0.187 62.174 62.300 0.102 0.000 0.945 330 V CB 0.547 32.416 31.823 0.077 0.000 0.992 330 V HN 0.678 nan 8.190 nan 0.000 0.471 331 R N 3.775 124.355 120.500 0.133 0.000 2.532 331 R HA 0.635 4.960 4.340 -0.026 0.000 0.297 331 R C 0.398 176.846 176.300 0.248 0.000 0.984 331 R CA 0.533 56.727 56.100 0.156 0.000 0.884 331 R CB 1.721 32.108 30.300 0.145 0.000 1.182 331 R HN 1.004 nan 8.270 nan 0.000 0.442 332 G N 2.200 111.095 108.800 0.159 0.000 2.562 332 G HA2 -0.309 3.636 3.960 -0.026 0.000 0.250 332 G HA3 -0.309 3.636 3.960 -0.026 0.000 0.250 332 G C -1.132 173.780 174.900 0.020 0.000 1.269 332 G CA 0.323 45.430 45.100 0.012 0.000 0.919 332 G HN 0.884 nan 8.290 nan 0.000 0.574 333 H N -0.954 117.932 119.070 -0.307 0.000 3.079 333 H HA 0.687 5.228 4.556 -0.026 0.000 0.356 333 H C -0.203 175.046 175.328 -0.133 0.000 1.221 333 H CA 0.449 56.409 56.048 -0.147 0.000 1.185 333 H CB 1.517 31.182 29.762 -0.161 0.000 1.882 333 H HN 1.562 nan 8.280 nan 0.000 0.543 334 A N 3.226 126.000 122.820 -0.078 0.000 2.449 334 A HA 0.686 4.991 4.320 -0.026 0.000 0.302 334 A C -1.519 176.128 177.584 0.106 0.000 1.048 334 A CA -0.564 51.528 52.037 0.092 0.000 0.708 334 A CB 1.531 20.616 19.000 0.142 0.000 1.274 334 A HN 0.412 nan 8.150 nan 0.000 0.410 335 V N 1.348 121.355 119.914 0.155 0.000 2.604 335 V HA 0.572 4.676 4.120 -0.026 0.000 0.305 335 V C -0.202 175.965 176.094 0.122 0.000 1.043 335 V CA -0.514 61.889 62.300 0.172 0.000 0.888 335 V CB 1.769 33.736 31.823 0.241 0.000 0.995 335 V HN 0.979 nan 8.190 nan 0.000 0.429 336 E N 2.752 123.010 120.200 0.097 0.000 2.176 336 E HA 0.496 4.831 4.350 -0.026 0.000 0.267 336 E C -1.590 175.043 176.600 0.055 0.000 0.893 336 E CA -0.447 55.990 56.400 0.062 0.000 0.761 336 E CB 1.663 31.374 29.700 0.019 0.000 1.133 336 E HN 0.736 nan 8.360 nan 0.000 0.409 337 C N 4.792 124.129 119.300 0.062 0.000 2.281 337 C HA 0.452 4.896 4.460 -0.026 0.000 0.325 337 C C 0.160 175.184 174.990 0.056 0.000 1.282 337 C CA -0.706 58.342 59.018 0.051 0.000 1.640 337 C CB 0.125 27.904 27.740 0.066 0.000 2.288 337 C HN 0.736 nan 8.230 nan 0.000 0.507 338 R N 3.042 123.560 120.500 0.031 0.000 2.442 338 R HA 0.386 4.711 4.340 -0.026 0.000 0.291 338 R C -0.430 175.912 176.300 0.070 0.000 1.069 338 R CA -0.093 56.024 56.100 0.029 0.000 1.022 338 R CB 0.425 30.726 30.300 0.003 0.000 0.976 338 R HN 0.536 nan 8.270 nan 0.000 0.443 339 I N 3.364 123.989 120.570 0.091 0.000 2.330 339 I HA 0.229 4.384 4.170 -0.026 0.000 0.289 339 I C -0.428 175.758 176.117 0.114 0.000 1.001 339 I CA -0.736 60.648 61.300 0.140 0.000 1.193 339 I CB 1.001 39.154 38.000 0.255 0.000 1.345 339 I HN 0.530 nan 8.210 nan 0.000 0.461 340 N N 3.907 122.674 118.700 0.112 0.000 2.321 340 N HA 0.566 5.291 4.740 -0.026 0.000 0.299 340 N C -0.128 175.444 175.510 0.103 0.000 1.048 340 N CA -0.532 52.582 53.050 0.106 0.000 0.836 340 N CB 2.064 40.617 38.487 0.110 0.000 1.269 340 N HN 0.661 nan 8.380 nan 0.000 0.486 341 A N 2.114 124.993 122.820 0.098 0.000 2.915 341 A HA 0.316 4.621 4.320 -0.026 0.000 0.292 341 A C -0.164 177.460 177.584 0.067 0.000 1.632 341 A CA 0.017 52.101 52.037 0.079 0.000 1.337 341 A CB -0.785 18.262 19.000 0.078 0.000 1.111 341 A HN 0.739 nan 8.150 nan 0.000 0.569 342 E N 1.222 121.458 120.200 0.059 0.000 2.401 342 E HA 0.208 4.543 4.350 -0.026 0.000 0.280 342 E C -1.728 174.864 176.600 -0.014 0.000 1.039 342 E CA -0.954 55.478 56.400 0.054 0.000 0.814 342 E CB 0.708 30.487 29.700 0.133 0.000 1.275 342 E HN 0.260 nan 8.360 nan 0.000 0.448 343 D N 2.224 122.584 120.400 -0.067 0.000 2.425 343 D HA 0.053 4.678 4.640 -0.026 0.000 0.247 343 D C -1.277 174.786 176.300 -0.395 0.000 1.147 343 D CA -1.612 52.287 54.000 -0.169 0.000 0.879 343 D CB 1.308 42.019 40.800 -0.148 0.000 1.179 343 D HN 0.224 nan 8.370 nan 0.000 0.456 344 P HA -0.046 nan 4.420 nan 0.000 0.234 344 P C -0.049 176.839 177.300 -0.688 0.000 1.167 344 P CA 0.926 63.769 63.100 -0.429 0.000 0.763 344 P CB 0.440 32.026 31.700 -0.190 0.000 0.835 345 N N -1.292 117.005 118.700 -0.671 0.000 2.594 345 N HA -0.027 4.697 4.740 -0.026 0.000 0.237 345 N C 1.566 176.811 175.510 -0.443 0.000 1.057 345 N CA 0.776 53.528 53.050 -0.496 0.000 0.883 345 N CB -0.205 38.154 38.487 -0.214 0.000 1.538 345 N HN 0.042 nan 8.380 nan 0.000 0.451 346 T N -2.242 112.114 114.554 -0.330 0.000 3.037 346 T HA 0.153 4.487 4.350 -0.026 0.000 0.252 346 T C 0.221 174.989 174.700 0.115 0.000 1.073 346 T CA 0.028 62.098 62.100 -0.049 0.000 1.091 346 T CB -0.333 68.519 68.868 -0.027 0.000 0.935 346 T HN 0.186 nan 8.240 nan 0.000 0.488 347 F N -0.752 119.196 119.950 -0.003 0.000 2.988 347 F HA -0.130 4.382 4.527 -0.025 0.000 0.287 347 F C 0.245 176.045 175.800 -0.001 0.000 0.781 347 F CA -0.343 57.656 58.000 -0.001 0.000 1.221 347 F CB -2.437 36.562 39.000 -0.002 0.000 1.392 347 F HN 0.306 nan 8.300 nan 0.000 0.425 348 L N 3.293 124.568 121.223 0.085 0.000 2.513 348 L HA 0.335 4.660 4.340 -0.026 0.000 0.272 348 L C -1.747 175.149 176.870 0.043 0.000 1.187 348 L CA -1.185 53.686 54.840 0.052 0.000 0.895 348 L CB 0.105 42.173 42.059 0.014 0.000 1.147 348 L HN -0.274 nan 8.230 nan 0.000 0.483 349 P HA 0.010 nan 4.420 nan 0.000 0.266 349 P C -0.997 176.308 177.300 0.008 0.000 1.195 349 P CA 0.103 63.223 63.100 0.033 0.000 0.768 349 P CB 0.641 32.352 31.700 0.019 0.000 0.838 350 S N 3.016 118.723 115.700 0.011 0.000 2.060 350 S HA 0.350 4.805 4.470 -0.026 0.000 0.156 350 S C -2.403 172.192 174.600 -0.007 0.000 1.690 350 S CA -1.740 56.458 58.200 -0.003 0.000 1.238 350 S CB -0.328 62.873 63.200 0.001 0.000 1.150 350 S HN 0.234 nan 8.310 nan 0.000 0.437 351 P HA 0.612 nan 4.420 nan 0.000 0.274 351 P C 0.356 177.621 177.300 -0.059 0.000 1.246 351 P CA 0.284 63.356 63.100 -0.046 0.000 0.795 351 P CB 0.895 32.541 31.700 -0.091 0.000 1.006 352 G N -0.439 108.313 108.800 -0.080 0.000 2.369 352 G HA2 0.058 4.003 3.960 -0.026 0.000 0.307 352 G HA3 0.058 4.003 3.960 -0.026 0.000 0.307 352 G C -1.545 173.290 174.900 -0.109 0.000 1.327 352 G CA -0.899 44.151 45.100 -0.084 0.000 0.963 352 G HN 0.650 nan 8.290 nan 0.000 0.590 353 K N 0.084 120.430 120.400 -0.090 0.000 2.339 353 K HA 0.511 4.815 4.320 -0.026 0.000 0.286 353 K C 0.320 176.891 176.600 -0.049 0.000 1.050 353 K CA -0.456 55.774 56.287 -0.095 0.000 0.956 353 K CB 0.276 32.739 32.500 -0.061 0.000 0.990 353 K HN 0.350 nan 8.250 nan 0.000 0.475 354 I N 5.132 125.674 120.570 -0.048 0.000 2.363 354 I HA -0.028 4.127 4.170 -0.026 0.000 0.292 354 I C 1.486 177.631 176.117 0.047 0.000 1.075 354 I CA -0.118 61.192 61.300 0.016 0.000 1.333 354 I CB 1.172 39.189 38.000 0.028 0.000 1.415 354 I HN 0.839 nan 8.210 nan 0.000 0.502 355 T N 2.946 117.534 114.554 0.056 0.000 3.054 355 T HA 0.085 4.419 4.350 -0.026 0.000 0.259 355 T C 0.843 175.596 174.700 0.088 0.000 1.092 355 T CA 0.160 62.296 62.100 0.060 0.000 1.121 355 T CB 0.210 69.101 68.868 0.040 0.000 0.912 355 T HN 0.545 nan 8.240 nan 0.000 0.489 356 R N -0.420 120.147 120.500 0.112 0.000 2.548 356 R HA 0.595 4.920 4.340 -0.026 0.000 0.280 356 R C -2.392 174.037 176.300 0.215 0.000 1.061 356 R CA -1.001 55.178 56.100 0.132 0.000 0.915 356 R CB 1.676 32.019 30.300 0.072 0.000 1.210 356 R HN 0.286 nan 8.270 nan 0.000 0.442 357 F N 3.306 123.296 119.950 0.067 0.000 2.574 357 F HA 0.441 4.953 4.527 -0.026 0.000 0.313 357 F C -1.625 174.230 175.800 0.090 0.000 1.130 357 F CA -0.563 57.474 58.000 0.062 0.000 0.936 357 F CB 1.743 40.788 39.000 0.075 0.000 1.219 357 F HN 0.714 nan 8.300 nan 0.000 0.445 358 H N 4.217 122.665 119.070 -1.037 0.000 2.934 358 H HA 0.712 5.253 4.556 -0.026 0.000 0.340 358 H C -1.227 173.349 175.328 -1.253 0.000 1.008 358 H CA -0.310 55.164 56.048 -0.956 0.000 1.317 358 H CB 1.724 31.220 29.762 -0.443 0.000 1.670 358 H HN 0.893 nan 8.280 nan 0.000 0.516 359 A N 6.099 127.988 122.820 -1.553 0.000 2.354 359 A HA 0.455 4.760 4.320 -0.026 0.000 0.269 359 A C -2.313 174.782 177.584 -0.815 0.000 1.109 359 A CA -1.359 49.940 52.037 -1.231 0.000 0.800 359 A CB -0.085 18.391 19.000 -0.874 0.000 1.045 359 A HN 0.616 nan 8.150 nan 0.000 0.489 360 P HA 0.446 nan 4.420 nan 0.000 0.274 360 P C 0.166 177.370 177.300 -0.160 0.000 1.231 360 P CA 0.142 63.081 63.100 -0.269 0.000 0.790 360 P CB 1.473 33.068 31.700 -0.176 0.000 0.951 361 G N -1.077 107.686 108.800 -0.062 0.000 3.176 361 G HA2 0.765 4.710 3.960 -0.026 0.000 0.272 361 G HA3 0.765 4.710 3.960 -0.026 0.000 0.272 361 G C -0.548 174.383 174.900 0.052 0.000 1.349 361 G CA -0.645 44.458 45.100 0.005 0.000 0.953 361 G HN 0.816 nan 8.290 nan 0.000 0.559 362 G N -2.095 106.757 108.800 0.088 0.000 2.392 362 G HA2 0.403 4.348 3.960 -0.026 0.000 0.677 362 G HA3 0.403 4.348 3.960 -0.026 0.000 0.677 362 G C -0.918 174.114 174.900 0.219 0.000 1.334 362 G CA -0.539 44.641 45.100 0.132 0.000 0.961 362 G HN 1.306 nan 8.290 nan 0.000 0.616 363 F N 2.036 122.018 119.950 0.054 0.000 2.578 363 F HA 0.461 4.973 4.527 -0.025 0.000 0.381 363 F C 1.590 177.451 175.800 0.100 0.000 1.069 363 F CA 0.849 58.892 58.000 0.070 0.000 1.231 363 F CB 0.608 39.647 39.000 0.065 0.000 1.086 363 F HN 2.169 nan 8.300 nan 0.000 0.564 364 G N 3.805 112.616 108.800 0.018 0.000 2.159 364 G HA2 -0.182 3.763 3.960 -0.026 0.000 0.256 364 G HA3 -0.182 3.763 3.960 -0.026 0.000 0.256 364 G C -0.477 174.467 174.900 0.074 0.000 0.977 364 G CA 0.098 45.167 45.100 -0.051 0.000 0.652 364 G HN 0.765 nan 8.290 nan 0.000 0.531 365 V N 1.074 121.052 119.914 0.108 0.000 2.370 365 V HA 0.678 4.783 4.120 -0.026 0.000 0.279 365 V C 0.579 176.757 176.094 0.139 0.000 1.029 365 V CA -0.544 61.828 62.300 0.120 0.000 0.870 365 V CB 1.570 33.458 31.823 0.108 0.000 0.984 365 V HN 0.457 nan 8.190 nan 0.000 0.451 366 R N 5.001 125.593 120.500 0.154 0.000 2.513 366 R HA 0.364 4.688 4.340 -0.026 0.000 0.301 366 R C -1.567 174.880 176.300 0.244 0.000 0.968 366 R CA -0.619 55.577 56.100 0.160 0.000 0.872 366 R CB 1.577 31.932 30.300 0.092 0.000 1.177 366 R HN 0.833 nan 8.270 nan 0.000 0.444 367 W N 6.383 127.708 121.300 0.041 0.000 2.411 367 W HA 0.344 4.989 4.660 -0.026 0.000 0.317 367 W C -1.354 175.198 176.519 0.054 0.000 1.030 367 W CA -0.584 56.794 57.345 0.054 0.000 1.239 367 W CB 1.765 31.266 29.460 0.067 0.000 1.304 367 W HN 0.534 nan 8.180 nan 0.000 0.437 368 E N 4.784 124.612 120.200 -0.621 0.000 2.183 368 E HA 0.283 4.617 4.350 -0.026 0.000 0.250 368 E C -1.067 175.052 176.600 -0.800 0.000 0.901 368 E CA -0.167 55.915 56.400 -0.530 0.000 0.741 368 E CB 1.812 31.342 29.700 -0.284 0.000 1.182 368 E HN 0.314 nan 8.360 nan 0.000 0.425 369 S N 0.961 116.223 115.700 -0.731 0.000 2.542 369 S HA 0.169 4.624 4.470 -0.026 0.000 0.276 369 S C 0.096 174.581 174.600 -0.192 0.000 1.148 369 S CA -0.650 57.243 58.200 -0.511 0.000 0.886 369 S CB 0.421 63.143 63.200 -0.796 0.000 1.109 369 S HN 0.683 nan 8.310 nan 0.000 0.458 370 H N 2.675 121.615 119.070 -0.217 0.000 2.551 370 H HA 0.398 4.938 4.556 -0.026 0.000 0.266 370 H C 1.022 176.200 175.328 -0.251 0.000 0.977 370 H CA 0.234 56.175 56.048 -0.179 0.000 1.163 370 H CB -0.437 29.206 29.762 -0.199 0.000 1.381 370 H HN 0.583 nan 8.280 nan 0.000 0.581 371 I N -0.171 119.970 120.570 -0.714 0.000 2.779 371 I HA 0.283 4.437 4.170 -0.026 0.000 0.285 371 I C -0.761 175.011 176.117 -0.574 0.000 1.134 371 I CA -1.119 59.717 61.300 -0.773 0.000 1.398 371 I CB 0.545 38.159 38.000 -0.644 0.000 1.404 371 I HN 0.196 nan 8.210 nan 0.000 0.587 372 Y N 2.988 123.026 120.300 -0.435 0.000 2.638 372 Y HA 0.772 5.306 4.550 -0.025 0.000 0.335 372 Y C -0.498 175.412 175.900 0.017 0.000 1.155 372 Y CA -1.571 56.405 58.100 -0.206 0.000 1.046 372 Y CB 0.535 38.969 38.460 -0.044 0.000 1.303 372 Y HN 0.824 nan 8.280 nan 0.000 0.460 373 A N 1.139 124.164 122.820 0.340 0.000 2.524 373 A HA 0.465 4.770 4.320 -0.026 0.000 0.250 373 A C 1.364 179.101 177.584 0.255 0.000 1.078 373 A CA 0.894 53.092 52.037 0.269 0.000 0.761 373 A CB -1.204 17.964 19.000 0.280 0.000 1.012 373 A HN 2.239 nan 8.150 nan 0.000 0.500 374 G N 0.657 109.534 108.800 0.128 0.000 2.213 374 G HA2 -0.258 3.687 3.960 -0.026 0.000 0.236 374 G HA3 -0.258 3.687 3.960 -0.026 0.000 0.236 374 G C 0.163 175.069 174.900 0.009 0.000 0.991 374 G CA 0.399 45.566 45.100 0.111 0.000 0.629 374 G HN 1.577 nan 8.290 nan 0.000 0.517 375 Y N 2.753 122.832 120.300 -0.368 0.000 2.359 375 Y HA 0.558 5.093 4.550 -0.026 0.000 0.330 375 Y C 0.394 176.142 175.900 -0.254 0.000 1.143 375 Y CA 0.590 58.342 58.100 -0.579 0.000 1.318 375 Y CB 1.054 38.762 38.460 -1.253 0.000 1.234 375 Y HN 0.058 nan 8.280 nan 0.000 0.522 376 T N 6.734 120.712 114.554 -0.960 0.000 2.743 376 T HA 0.306 4.640 4.350 -0.026 0.000 0.292 376 T C -0.691 173.417 174.700 -0.987 0.000 0.972 376 T CA -0.603 61.081 62.100 -0.694 0.000 0.967 376 T CB 0.405 69.069 68.868 -0.340 0.000 0.926 376 T HN 0.480 nan 8.240 nan 0.000 0.459 377 V N 7.936 127.542 119.914 -0.515 0.000 2.446 377 V HA 0.176 4.281 4.120 -0.026 0.000 0.276 377 V C -1.914 174.137 176.094 -0.071 0.000 1.030 377 V CA -1.477 60.728 62.300 -0.158 0.000 1.033 377 V CB 0.023 31.857 31.823 0.018 0.000 0.993 377 V HN 0.690 nan 8.190 nan 0.000 0.477 378 P HA 0.293 nan 4.420 nan 0.000 0.277 378 P C -2.230 175.018 177.300 -0.088 0.000 1.240 378 P CA -1.905 61.230 63.100 0.058 0.000 0.798 378 P CB 0.300 32.219 31.700 0.365 0.000 0.979 379 P HA -0.036 nan 4.420 nan 0.000 0.233 379 P C 0.517 177.533 177.300 -0.473 0.000 1.167 379 P CA 1.124 63.965 63.100 -0.431 0.000 0.770 379 P CB -0.293 31.081 31.700 -0.544 0.000 0.837 380 Y N -2.327 117.758 120.300 -0.358 0.000 2.516 380 Y HA 0.039 4.574 4.550 -0.026 0.000 0.291 380 Y C 0.885 176.425 175.900 -0.601 0.000 1.131 380 Y CA 0.283 58.006 58.100 -0.629 0.000 1.281 380 Y CB -0.498 37.324 38.460 -1.063 0.000 1.013 380 Y HN -0.019 nan 8.280 nan 0.000 0.554 381 Y N -0.923 119.521 120.300 0.239 0.000 2.659 381 Y HA 0.289 4.823 4.550 -0.026 0.000 0.333 381 Y C -0.026 175.944 175.900 0.117 0.000 1.064 381 Y CA -2.315 55.910 58.100 0.207 0.000 1.141 381 Y CB 0.456 39.060 38.460 0.239 0.000 1.316 381 Y HN -0.281 nan 8.280 nan 0.000 0.509 382 D N 0.020 120.570 120.400 0.250 0.000 2.478 382 D HA -0.037 4.587 4.640 -0.026 0.000 0.234 382 D C 0.967 177.352 176.300 0.141 0.000 1.154 382 D CA 0.798 54.876 54.000 0.130 0.000 0.874 382 D CB 0.851 41.685 40.800 0.057 0.000 1.198 382 D HN 0.574 nan 8.370 nan 0.000 0.455 383 S N 3.158 118.920 115.700 0.103 0.000 2.522 383 S HA -0.083 4.371 4.470 -0.026 0.000 0.227 383 S C 1.138 175.806 174.600 0.113 0.000 0.986 383 S CA -0.236 58.029 58.200 0.108 0.000 0.929 383 S CB -0.213 63.042 63.200 0.091 0.000 0.769 383 S HN 0.607 nan 8.310 nan 0.000 0.529 384 M N 2.887 122.546 119.600 0.098 0.000 2.251 384 M HA 0.250 4.715 4.480 -0.026 0.000 0.346 384 M C 0.623 177.003 176.300 0.134 0.000 1.499 384 M CA 0.019 55.373 55.300 0.089 0.000 1.128 384 M CB 0.371 33.000 32.600 0.048 0.000 1.809 384 M HN 0.505 nan 8.290 nan 0.000 0.464 385 I N 1.457 122.103 120.570 0.126 0.000 4.181 385 I HA 0.565 4.719 4.170 -0.026 0.000 0.331 385 I C 0.544 176.671 176.117 0.016 0.000 1.312 385 I CA -0.229 61.160 61.300 0.148 0.000 1.146 385 I CB 0.419 38.473 38.000 0.091 0.000 1.074 385 I HN 0.635 nan 8.210 nan 0.000 0.402 386 G N 1.093 109.872 108.800 -0.035 0.000 2.506 386 G HA2 0.538 4.482 3.960 -0.026 0.000 0.292 386 G HA3 0.538 4.482 3.960 -0.026 0.000 0.292 386 G C -1.943 172.824 174.900 -0.221 0.000 1.425 386 G CA -0.849 44.081 45.100 -0.284 0.000 0.788 386 G HN 0.059 nan 8.290 nan 0.000 0.490 387 K N -0.180 119.986 120.400 -0.389 0.000 2.507 387 K HA 0.519 4.824 4.320 -0.026 0.000 0.251 387 K C -1.636 174.902 176.600 -0.104 0.000 0.943 387 K CA -0.786 55.402 56.287 -0.165 0.000 0.794 387 K CB 2.842 35.259 32.500 -0.137 0.000 1.188 387 K HN 0.336 nan 8.250 nan 0.000 0.428 388 L N 4.541 125.847 121.223 0.137 0.000 2.287 388 L HA 0.544 4.869 4.340 -0.026 0.000 0.287 388 L C -1.479 175.488 176.870 0.161 0.000 1.022 388 L CA -0.439 54.577 54.840 0.294 0.000 0.814 388 L CB 0.850 43.144 42.059 0.392 0.000 1.217 388 L HN 0.529 nan 8.230 nan 0.000 0.420 389 I N 4.875 125.533 120.570 0.147 0.000 2.436 389 I HA 0.447 4.602 4.170 -0.026 0.000 0.289 389 I C -0.805 175.387 176.117 0.124 0.000 1.010 389 I CA -0.087 61.276 61.300 0.105 0.000 1.098 389 I CB 1.753 39.787 38.000 0.056 0.000 1.266 389 I HN 0.504 nan 8.210 nan 0.000 0.434 390 C N 5.102 124.476 119.300 0.122 0.000 2.455 390 C HA 0.541 4.986 4.460 -0.026 0.000 0.320 390 C C -0.540 174.531 174.990 0.135 0.000 1.226 390 C CA -0.860 58.229 59.018 0.117 0.000 1.569 390 C CB 0.913 28.708 27.740 0.092 0.000 2.200 390 C HN 0.690 nan 8.230 nan 0.000 0.491 391 Y N 1.564 121.855 120.300 -0.015 0.000 2.446 391 Y HA 0.766 5.300 4.550 -0.026 0.000 0.338 391 Y C 0.210 176.057 175.900 -0.087 0.000 1.055 391 Y CA 0.162 58.240 58.100 -0.037 0.000 1.101 391 Y CB 1.456 39.877 38.460 -0.066 0.000 1.221 391 Y HN 0.835 nan 8.280 nan 0.000 0.460 392 G N 3.182 111.458 108.800 -0.874 0.000 2.708 392 G HA2 0.222 4.167 3.960 -0.026 0.000 0.289 392 G HA3 0.222 4.167 3.960 -0.026 0.000 0.289 392 G C -0.442 173.938 174.900 -0.866 0.000 1.416 392 G CA -0.616 44.063 45.100 -0.702 0.000 0.829 392 G HN 0.629 nan 8.290 nan 0.000 0.480 393 E N -0.681 119.275 120.200 -0.407 0.000 2.338 393 E HA -0.077 4.258 4.350 -0.026 0.000 0.197 393 E C 0.424 176.918 176.600 -0.177 0.000 1.007 393 E CA 1.132 57.400 56.400 -0.220 0.000 0.849 393 E CB -0.243 29.414 29.700 -0.071 0.000 0.774 393 E HN 0.520 nan 8.360 nan 0.000 0.506 394 N N -0.934 117.647 118.700 -0.199 0.000 2.853 394 N HA 0.161 4.886 4.740 -0.026 0.000 0.258 394 N C 0.210 175.585 175.510 -0.226 0.000 1.444 394 N CA -0.823 52.131 53.050 -0.161 0.000 0.837 394 N CB 1.073 39.482 38.487 -0.131 0.000 1.489 394 N HN -0.167 nan 8.380 nan 0.000 0.529 395 R N -0.613 119.661 120.500 -0.376 0.000 2.081 395 R HA -0.106 4.219 4.340 -0.026 0.000 0.235 395 R C 0.124 176.225 176.300 -0.331 0.000 1.131 395 R CA 1.826 57.543 56.100 -0.638 0.000 0.960 395 R CB -0.395 29.320 30.300 -0.975 0.000 0.856 395 R HN 0.619 nan 8.270 nan 0.000 0.436 396 D N -0.141 120.115 120.400 -0.240 0.000 2.144 396 D HA -0.132 4.492 4.640 -0.026 0.000 0.199 396 D C 1.917 178.154 176.300 -0.104 0.000 0.984 396 D CA 1.174 55.084 54.000 -0.150 0.000 0.834 396 D CB -0.134 40.596 40.800 -0.117 0.000 0.955 396 D HN 0.104 nan 8.370 nan 0.000 0.465 397 V N 1.359 121.202 119.914 -0.117 0.000 2.343 397 V HA -0.223 3.881 4.120 -0.026 0.000 0.247 397 V C 2.528 178.571 176.094 -0.086 0.000 1.051 397 V CA 1.744 63.986 62.300 -0.096 0.000 1.036 397 V CB -0.789 30.962 31.823 -0.120 0.000 0.654 397 V HN 0.182 nan 8.190 nan 0.000 0.451 398 A N 0.011 122.768 122.820 -0.106 0.000 1.877 398 A HA -0.181 4.124 4.320 -0.026 0.000 0.216 398 A C 2.180 179.776 177.584 0.021 0.000 1.186 398 A CA 1.993 54.004 52.037 -0.043 0.000 0.620 398 A CB -0.546 18.458 19.000 0.008 0.000 0.822 398 A HN 0.509 nan 8.150 nan 0.000 0.443 399 I N -0.297 120.282 120.570 0.016 0.000 2.226 399 I HA -0.264 3.891 4.170 -0.026 0.000 0.245 399 I C 2.984 179.138 176.117 0.062 0.000 1.100 399 I CA 0.980 62.328 61.300 0.081 0.000 1.374 399 I CB -0.383 37.666 38.000 0.082 0.000 1.057 399 I HN 0.358 nan 8.210 nan 0.000 0.413 400 A N 0.983 123.817 122.820 0.023 0.000 1.883 400 A HA -0.232 4.072 4.320 -0.026 0.000 0.217 400 A C 2.403 180.004 177.584 0.029 0.000 1.186 400 A CA 1.703 53.753 52.037 0.022 0.000 0.624 400 A CB -0.619 18.384 19.000 0.004 0.000 0.822 400 A HN 0.320 nan 8.150 nan 0.000 0.444 401 R N -1.924 118.590 120.500 0.024 0.000 2.092 401 R HA -0.101 4.223 4.340 -0.026 0.000 0.231 401 R C 2.199 178.529 176.300 0.049 0.000 1.119 401 R CA 1.602 57.722 56.100 0.033 0.000 0.970 401 R CB -0.346 29.967 30.300 0.023 0.000 0.864 401 R HN 0.575 nan 8.270 nan 0.000 0.440 402 M N 1.364 121.001 119.600 0.062 0.000 2.086 402 M HA -0.141 4.324 4.480 -0.026 0.000 0.261 402 M C 1.604 177.940 176.300 0.060 0.000 1.067 402 M CA 1.793 57.138 55.300 0.075 0.000 1.116 402 M CB 0.009 32.668 32.600 0.099 0.000 1.348 402 M HN -0.128 nan 8.290 nan 0.000 0.407 403 K N -0.134 120.301 120.400 0.057 0.000 2.044 403 K HA -0.194 4.111 4.320 -0.026 0.000 0.210 403 K C 1.803 178.422 176.600 0.031 0.000 1.049 403 K CA 2.193 58.507 56.287 0.044 0.000 0.927 403 K CB -0.550 31.977 32.500 0.045 0.000 0.713 403 K HN 0.596 nan 8.250 nan 0.000 0.443 404 N N 0.199 118.917 118.700 0.031 0.000 2.142 404 N HA -0.119 4.606 4.740 -0.026 0.000 0.186 404 N C 1.878 177.397 175.510 0.015 0.000 1.023 404 N CA 0.708 53.771 53.050 0.022 0.000 0.852 404 N CB -0.089 38.414 38.487 0.026 0.000 0.998 404 N HN 0.180 nan 8.380 nan 0.000 0.424 405 A N 1.319 124.153 122.820 0.024 0.000 1.930 405 A HA -0.056 4.249 4.320 -0.026 0.000 0.217 405 A C 2.128 179.707 177.584 -0.008 0.000 1.175 405 A CA 0.932 52.975 52.037 0.010 0.000 0.627 405 A CB -0.638 18.386 19.000 0.040 0.000 0.815 405 A HN 0.166 nan 8.150 nan 0.000 0.443 406 L N -0.658 120.575 121.223 0.015 0.000 2.131 406 L HA -0.206 4.119 4.340 -0.026 0.000 0.210 406 L C 2.788 179.654 176.870 -0.007 0.000 1.092 406 L CA 0.985 55.833 54.840 0.013 0.000 0.759 406 L CB -0.367 41.710 42.059 0.029 0.000 0.903 406 L HN 0.391 nan 8.230 nan 0.000 0.435 407 Q N -0.174 119.623 119.800 -0.006 0.000 2.123 407 Q HA -0.173 4.152 4.340 -0.026 0.000 0.199 407 Q C 2.005 177.988 176.000 -0.029 0.000 0.966 407 Q CA 1.210 57.005 55.803 -0.013 0.000 0.845 407 Q CB -0.053 28.681 28.738 -0.006 0.000 0.907 407 Q HN 0.581 nan 8.270 nan 0.000 0.439 408 E N 0.373 120.551 120.200 -0.036 0.000 2.152 408 E HA -0.089 4.246 4.350 -0.026 0.000 0.192 408 E C 0.359 176.908 176.600 -0.086 0.000 0.983 408 E CA -0.179 56.194 56.400 -0.046 0.000 0.818 408 E CB 0.053 29.732 29.700 -0.035 0.000 0.758 408 E HN 0.047 nan 8.360 nan 0.000 0.467 409 L N 1.906 123.049 121.223 -0.133 0.000 2.513 409 L HA 0.077 4.402 4.340 -0.026 0.000 0.272 409 L C -0.548 176.236 176.870 -0.144 0.000 1.187 409 L CA 0.817 55.522 54.840 -0.225 0.000 0.895 409 L CB 0.245 42.179 42.059 -0.208 0.000 1.147 409 L HN -0.076 nan 8.230 nan 0.000 0.483 410 I N 7.112 127.569 120.570 -0.189 0.000 2.389 410 I HA 0.367 4.521 4.170 -0.026 0.000 0.288 410 I C -0.632 175.497 176.117 0.019 0.000 0.999 410 I CA -0.318 60.935 61.300 -0.080 0.000 1.129 410 I CB 1.269 39.225 38.000 -0.074 0.000 1.288 410 I HN 0.519 nan 8.210 nan 0.000 0.444 411 I N 5.498 126.128 120.570 0.100 0.000 2.542 411 I HA 0.285 4.439 4.170 -0.026 0.000 0.278 411 I C -1.178 175.005 176.117 0.110 0.000 1.069 411 I CA -0.513 60.903 61.300 0.194 0.000 1.100 411 I CB 1.275 39.409 38.000 0.222 0.000 1.204 411 I HN 0.403 nan 8.210 nan 0.000 0.470 412 D N 3.830 124.290 120.400 0.100 0.000 2.217 412 D HA 0.640 5.265 4.640 -0.026 0.000 0.248 412 D C 1.000 177.331 176.300 0.052 0.000 1.008 412 D CA 0.279 54.315 54.000 0.059 0.000 0.914 412 D CB 2.221 43.048 40.800 0.045 0.000 1.182 412 D HN 0.765 nan 8.370 nan 0.000 0.451 413 G N 0.323 109.141 108.800 0.030 0.000 2.238 413 G HA2 -0.172 3.773 3.960 -0.026 0.000 0.217 413 G HA3 -0.172 3.773 3.960 -0.026 0.000 0.217 413 G C 0.250 175.154 174.900 0.007 0.000 0.996 413 G CA 0.271 45.381 45.100 0.016 0.000 0.632 413 G HN 0.609 nan 8.290 nan 0.000 0.503 414 I N -3.022 117.557 120.570 0.016 0.000 2.969 414 I HA 0.791 4.946 4.170 -0.026 0.000 0.307 414 I C -0.538 175.587 176.117 0.014 0.000 1.149 414 I CA -1.636 59.670 61.300 0.010 0.000 1.008 414 I CB 1.755 39.763 38.000 0.014 0.000 1.232 414 I HN -0.237 nan 8.210 nan 0.000 0.435 415 K N 2.355 122.758 120.400 0.004 0.000 2.185 415 K HA 0.522 4.827 4.320 -0.026 0.000 0.271 415 K C -0.104 176.505 176.600 0.015 0.000 1.013 415 K CA -0.108 56.178 56.287 -0.003 0.000 0.943 415 K CB 1.579 34.064 32.500 -0.026 0.000 0.998 415 K HN 0.962 nan 8.250 nan 0.000 0.468 416 T N -1.932 112.631 114.554 0.015 0.000 2.865 416 T HA 0.246 4.581 4.350 -0.026 0.000 0.294 416 T C 0.497 175.208 174.700 0.018 0.000 1.119 416 T CA -0.919 61.205 62.100 0.040 0.000 1.007 416 T CB 0.982 69.895 68.868 0.075 0.000 1.225 416 T HN 0.480 nan 8.240 nan 0.000 0.515 417 N N 0.622 119.351 118.700 0.047 0.000 2.362 417 N HA 0.029 4.754 4.740 -0.026 0.000 0.204 417 N C 1.329 176.865 175.510 0.043 0.000 1.166 417 N CA -0.141 52.933 53.050 0.041 0.000 0.831 417 N CB -0.556 37.996 38.487 0.108 0.000 1.008 417 N HN 0.389 nan 8.380 nan 0.000 0.472 418 V N 0.823 120.764 119.914 0.045 0.000 2.332 418 V HA -0.244 3.861 4.120 -0.026 0.000 0.248 418 V C 1.689 177.796 176.094 0.021 0.000 1.055 418 V CA 2.021 64.348 62.300 0.045 0.000 1.038 418 V CB -0.445 31.407 31.823 0.047 0.000 0.651 418 V HN 0.254 nan 8.190 nan 0.000 0.450 419 D N -0.287 120.115 120.400 0.003 0.000 2.144 419 D HA -0.141 4.484 4.640 -0.026 0.000 0.199 419 D C 1.936 178.232 176.300 -0.006 0.000 0.984 419 D CA 1.092 55.087 54.000 -0.008 0.000 0.834 419 D CB -0.292 40.493 40.800 -0.025 0.000 0.955 419 D HN 0.376 nan 8.370 nan 0.000 0.465 420 L N 0.919 122.140 121.223 -0.004 0.000 2.046 420 L HA -0.169 4.156 4.340 -0.026 0.000 0.208 420 L C 1.981 178.859 176.870 0.012 0.000 1.077 420 L CA 1.676 56.527 54.840 0.017 0.000 0.747 420 L CB -0.513 41.583 42.059 0.062 0.000 0.896 420 L HN -0.099 nan 8.230 nan 0.000 0.432 421 Q N -0.185 119.623 119.800 0.012 0.000 2.084 421 Q HA -0.165 4.159 4.340 -0.026 0.000 0.202 421 Q C 2.399 178.384 176.000 -0.025 0.000 0.978 421 Q CA 2.128 57.923 55.803 -0.013 0.000 0.844 421 Q CB -0.381 28.365 28.738 0.014 0.000 0.898 421 Q HN 0.622 nan 8.270 nan 0.000 0.426 422 I N 0.349 120.918 120.570 -0.002 0.000 2.208 422 I HA -0.305 3.850 4.170 -0.026 0.000 0.245 422 I C 2.535 178.654 176.117 0.003 0.000 1.097 422 I CA 1.202 62.504 61.300 0.004 0.000 1.363 422 I CB -0.194 37.811 38.000 0.009 0.000 1.051 422 I HN 0.142 nan 8.210 nan 0.000 0.413 423 R N 0.540 121.042 120.500 0.002 0.000 2.081 423 R HA -0.128 4.197 4.340 -0.026 0.000 0.235 423 R C 2.316 178.621 176.300 0.008 0.000 1.131 423 R CA 1.462 57.570 56.100 0.013 0.000 0.960 423 R CB -0.332 29.977 30.300 0.016 0.000 0.856 423 R HN 0.347 nan 8.270 nan 0.000 0.436 424 I N 0.239 120.783 120.570 -0.043 0.000 2.226 424 I HA -0.284 3.871 4.170 -0.026 0.000 0.245 424 I C 2.159 178.154 176.117 -0.204 0.000 1.100 424 I CA 1.001 62.217 61.300 -0.140 0.000 1.374 424 I CB -0.204 37.640 38.000 -0.260 0.000 1.057 424 I HN 0.159 nan 8.210 nan 0.000 0.413 425 M N 0.090 119.606 119.600 -0.140 0.000 2.279 425 M HA -0.181 4.283 4.480 -0.026 0.000 0.264 425 M C 1.687 178.073 176.300 0.143 0.000 1.062 425 M CA 1.673 56.986 55.300 0.022 0.000 1.099 425 M CB -1.591 31.037 32.600 0.046 0.000 1.394 425 M HN 0.334 nan 8.290 nan 0.000 0.426 426 N N -0.051 118.700 118.700 0.086 0.000 2.463 426 N HA -0.063 4.662 4.740 -0.026 0.000 0.181 426 N C 0.419 176.000 175.510 0.119 0.000 1.078 426 N CA -0.174 52.932 53.050 0.093 0.000 0.902 426 N CB 0.317 38.840 38.487 0.060 0.000 0.970 426 N HN 0.314 nan 8.380 nan 0.000 0.451 427 D N 1.499 121.992 120.400 0.155 0.000 2.383 427 D HA -0.031 4.594 4.640 -0.026 0.000 0.252 427 D C 0.556 176.972 176.300 0.193 0.000 1.166 427 D CA 0.322 54.435 54.000 0.189 0.000 0.879 427 D CB 0.981 41.929 40.800 0.247 0.000 1.164 427 D HN 0.201 nan 8.370 nan 0.000 0.462 428 E N 2.807 123.091 120.200 0.140 0.000 2.153 428 E HA -0.163 4.172 4.350 -0.026 0.000 0.194 428 E C 1.278 177.926 176.600 0.080 0.000 0.988 428 E CA 0.672 57.130 56.400 0.098 0.000 0.811 428 E CB 0.223 29.965 29.700 0.069 0.000 0.746 428 E HN 0.499 nan 8.360 nan 0.000 0.466 429 N N 0.542 119.279 118.700 0.062 0.000 2.171 429 N HA -0.131 4.593 4.740 -0.026 0.000 0.184 429 N C 1.672 177.157 175.510 -0.041 0.000 1.021 429 N CA 0.704 53.725 53.050 -0.048 0.000 0.854 429 N CB -0.407 37.935 38.487 -0.242 0.000 0.994 429 N HN 0.142 nan 8.380 nan 0.000 0.426 430 F N 2.384 122.257 119.950 -0.128 0.000 2.095 430 F HA -0.207 4.304 4.527 -0.026 0.000 0.298 430 F C 2.398 178.179 175.800 -0.031 0.000 1.104 430 F CA 1.504 59.459 58.000 -0.076 0.000 1.232 430 F CB -0.096 38.896 39.000 -0.013 0.000 0.987 430 F HN 0.017 nan 8.300 nan 0.000 0.475 431 Q N -1.128 118.650 119.800 -0.037 0.000 2.135 431 Q HA -0.294 4.030 4.340 -0.026 0.000 0.204 431 Q C 2.028 177.932 176.000 -0.159 0.000 0.981 431 Q CA 1.898 57.626 55.803 -0.125 0.000 0.856 431 Q CB -0.510 28.243 28.738 0.025 0.000 0.902 431 Q HN 0.623 nan 8.270 nan 0.000 0.425 432 H N -0.420 118.554 119.070 -0.160 0.000 2.326 432 H HA 0.047 4.588 4.556 -0.025 0.000 0.301 432 H C 0.560 175.774 175.328 -0.191 0.000 1.081 432 H CA 1.514 57.476 56.048 -0.144 0.000 1.334 432 H CB -0.046 29.657 29.762 -0.099 0.000 1.385 432 H HN 0.295 nan 8.280 nan 0.000 0.504 433 G N -2.725 105.936 108.800 -0.233 0.000 2.619 433 G HA2 0.287 4.231 3.960 -0.026 0.000 0.686 433 G HA3 0.287 4.231 3.960 -0.026 0.000 0.686 433 G C 0.677 175.514 174.900 -0.106 0.000 1.256 433 G CA 0.093 45.024 45.100 -0.280 0.000 0.826 433 G HN 1.241 nan 8.290 nan 0.000 0.619 434 G N -1.352 107.407 108.800 -0.069 0.000 2.148 434 G HA2 0.152 4.097 3.960 -0.026 0.000 0.254 434 G HA3 0.152 4.097 3.960 -0.026 0.000 0.254 434 G C 1.024 175.940 174.900 0.026 0.000 0.981 434 G CA 1.454 46.562 45.100 0.014 0.000 0.670 434 G HN 2.806 nan 8.290 nan 0.000 0.528 435 T N -0.340 114.202 114.554 -0.020 0.000 2.932 435 T HA 0.417 4.752 4.350 -0.026 0.000 0.312 435 T C 0.891 175.624 174.700 0.055 0.000 1.071 435 T CA 0.195 62.260 62.100 -0.058 0.000 1.128 435 T CB 1.097 69.804 68.868 -0.269 0.000 0.984 435 T HN 0.859 nan 8.240 nan 0.000 0.549 436 N N 2.100 120.858 118.700 0.097 0.000 2.405 436 N HA 0.204 4.929 4.740 -0.026 0.000 0.269 436 N C 1.473 177.024 175.510 0.070 0.000 1.249 436 N CA -0.826 52.279 53.050 0.093 0.000 0.974 436 N CB 0.835 39.381 38.487 0.100 0.000 1.204 436 N HN 0.787 nan 8.380 nan 0.000 0.565 437 I N -3.343 117.179 120.570 -0.080 0.000 3.083 437 I HA -0.093 4.062 4.170 -0.026 0.000 0.273 437 I C 0.731 176.703 176.117 -0.240 0.000 1.297 437 I CA 0.748 61.943 61.300 -0.175 0.000 1.452 437 I CB -0.443 37.405 38.000 -0.252 0.000 1.078 437 I HN 0.451 nan 8.210 nan 0.000 0.484 438 H N -1.037 118.094 119.070 0.101 0.000 2.622 438 H HA 0.082 4.624 4.556 -0.023 0.000 0.269 438 H C 1.419 176.797 175.328 0.084 0.000 0.977 438 H CA 0.246 56.339 56.048 0.074 0.000 1.179 438 H CB -0.068 29.737 29.762 0.073 0.000 1.458 438 H HN 0.433 nan 8.280 nan 0.000 0.531 439 Y N 1.577 121.940 120.300 0.105 0.000 2.145 439 Y HA -0.205 4.329 4.550 -0.026 0.000 0.286 439 Y C 2.347 178.285 175.900 0.063 0.000 1.145 439 Y CA 1.001 59.155 58.100 0.089 0.000 1.148 439 Y CB -0.219 38.295 38.460 0.091 0.000 0.981 439 Y HN 0.089 nan 8.280 nan 0.000 0.507 440 L N 0.757 122.025 121.223 0.074 0.000 2.017 440 L HA -0.188 4.137 4.340 -0.026 0.000 0.208 440 L C 2.096 178.909 176.870 -0.095 0.000 1.073 440 L CA 2.096 56.928 54.840 -0.013 0.000 0.745 440 L CB -0.889 41.193 42.059 0.038 0.000 0.894 440 L HN 0.288 nan 8.230 nan 0.000 0.432 441 E N -0.754 119.406 120.200 -0.066 0.000 2.153 441 E HA -0.237 4.098 4.350 -0.026 0.000 0.194 441 E C 2.141 178.692 176.600 -0.082 0.000 0.988 441 E CA 1.182 57.541 56.400 -0.067 0.000 0.811 441 E CB -0.032 29.636 29.700 -0.054 0.000 0.746 441 E HN 0.482 nan 8.360 nan 0.000 0.466 442 K N 0.739 121.070 120.400 -0.115 0.000 2.057 442 K HA -0.120 4.185 4.320 -0.026 0.000 0.206 442 K C 2.187 178.660 176.600 -0.211 0.000 1.050 442 K CA 0.753 56.953 56.287 -0.145 0.000 0.935 442 K CB 0.011 32.426 32.500 -0.141 0.000 0.715 442 K HN -0.102 nan 8.250 nan 0.000 0.439 443 K N 0.851 121.034 120.400 -0.361 0.000 2.057 443 K HA -0.116 4.188 4.320 -0.026 0.000 0.207 443 K C 0.802 177.328 176.600 -0.123 0.000 1.049 443 K CA 0.875 56.979 56.287 -0.305 0.000 0.931 443 K CB -0.101 32.165 32.500 -0.391 0.000 0.714 443 K HN -0.052 nan 8.250 nan 0.000 0.440 444 L N 0.000 121.174 121.223 -0.082 0.000 2.949 444 L HA 0.000 4.325 4.340 -0.026 0.000 0.249 444 L CA 0.000 54.834 54.840 -0.009 0.000 0.813 444 L CB 0.000 42.083 42.059 0.039 0.000 0.961 444 L HN 0.000 nan 8.230 nan 0.000 0.502