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 2v59_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 EKKLG 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 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 L N 1.628 122.856 121.223 0.007 0.000 2.540 2 L HA -0.033 4.306 4.340 -0.002 0.000 0.276 2 L C 1.115 177.994 176.870 0.015 0.000 1.212 2 L CA 0.231 55.079 54.840 0.013 0.000 0.893 2 L CB -0.182 41.885 42.059 0.013 0.000 1.138 2 L HN 0.754 nan 8.230 nan 0.000 0.491 3 D N 2.272 122.684 120.400 0.020 0.000 2.103 3 D HA -0.081 4.558 4.640 -0.002 0.000 0.199 3 D C 0.542 176.854 176.300 0.019 0.000 0.978 3 D CA 1.369 55.380 54.000 0.019 0.000 0.829 3 D CB 0.407 41.220 40.800 0.022 0.000 0.981 3 D HN 0.489 nan 8.370 nan 0.000 0.464 4 K N -0.230 120.185 120.400 0.025 0.000 2.550 4 K HA 0.356 4.675 4.320 -0.002 0.000 0.252 4 K C -1.551 175.062 176.600 0.021 0.000 0.943 4 K CA -0.808 55.492 56.287 0.021 0.000 0.806 4 K CB 1.291 33.805 32.500 0.023 0.000 1.289 4 K HN 0.190 nan 8.250 nan 0.000 0.435 5 I N 0.412 120.989 120.570 0.012 0.000 2.785 5 I HA 0.549 4.718 4.170 -0.002 0.000 0.302 5 I C -1.094 175.020 176.117 -0.005 0.000 1.069 5 I CA -1.062 60.241 61.300 0.005 0.000 1.045 5 I CB 2.184 40.193 38.000 0.015 0.000 1.236 5 I HN 0.191 nan 8.210 nan 0.000 0.429 6 V N 5.877 125.776 119.914 -0.024 0.000 2.432 6 V HA 0.311 4.430 4.120 -0.002 0.000 0.275 6 V C 0.296 176.397 176.094 0.012 0.000 1.043 6 V CA -0.256 62.033 62.300 -0.018 0.000 0.925 6 V CB 1.143 32.931 31.823 -0.059 0.000 0.985 6 V HN 0.503 nan 8.190 nan 0.000 0.466 7 I N 4.815 125.397 120.570 0.020 0.000 2.269 7 I HA 0.296 4.465 4.170 -0.002 0.000 0.293 7 I C 1.006 177.126 176.117 0.004 0.000 1.106 7 I CA 0.071 61.367 61.300 -0.006 0.000 1.248 7 I CB 0.916 38.892 38.000 -0.039 0.000 1.444 7 I HN 0.672 nan 8.210 nan 0.000 0.497 8 A N 5.972 128.804 122.820 0.020 0.000 3.135 8 A HA 0.312 4.631 4.320 -0.002 0.000 0.253 8 A C 0.211 177.759 177.584 -0.059 0.000 1.638 8 A CA 0.039 52.093 52.037 0.029 0.000 1.295 8 A CB -0.624 18.445 19.000 0.115 0.000 1.106 8 A HN 0.748 nan 8.150 nan 0.000 0.648 9 N N 0.128 118.732 118.700 -0.160 0.000 3.364 9 N HA 0.469 5.208 4.740 -0.002 0.000 0.294 9 N C -0.982 174.219 175.510 -0.515 0.000 1.562 9 N CA -0.446 52.385 53.050 -0.366 0.000 0.862 9 N CB 1.464 39.764 38.487 -0.313 0.000 1.691 9 N HN 0.642 nan 8.380 nan 0.000 0.572 10 R N -0.900 119.224 120.500 -0.627 0.000 2.795 10 R HA 0.727 5.066 4.340 -0.002 0.000 0.268 10 R C 0.467 176.426 176.300 -0.569 0.000 1.041 10 R CA -0.036 55.709 56.100 -0.593 0.000 0.927 10 R CB 0.518 30.323 30.300 -0.824 0.000 1.235 10 R HN 0.681 nan 8.270 nan 0.000 0.463 11 G N 1.271 109.710 108.800 -0.603 0.000 2.528 11 G HA2 -0.445 3.514 3.960 -0.002 0.000 0.262 11 G HA3 -0.445 3.514 3.960 -0.002 0.000 0.262 11 G C 0.617 175.119 174.900 -0.663 0.000 1.200 11 G CA 0.883 45.376 45.100 -1.013 0.000 0.951 11 G HN 0.980 nan 8.290 nan 0.000 0.566 12 E N -0.174 119.815 120.200 -0.352 0.000 2.072 12 E HA 0.071 4.420 4.350 -0.002 0.000 0.191 12 E C 2.489 178.979 176.600 -0.183 0.000 0.985 12 E CA 2.028 58.361 56.400 -0.112 0.000 0.801 12 E CB -0.173 29.522 29.700 -0.010 0.000 0.750 12 E HN 0.824 nan 8.360 nan 0.000 0.452 13 I N 0.847 121.268 120.570 -0.248 0.000 2.394 13 I HA -0.040 4.129 4.170 -0.002 0.000 0.251 13 I C 2.202 178.081 176.117 -0.397 0.000 1.136 13 I CA 1.265 62.383 61.300 -0.304 0.000 1.425 13 I CB -0.565 37.067 38.000 -0.613 0.000 1.079 13 I HN 0.239 nan 8.210 nan 0.000 0.425 14 A N -0.085 122.419 122.820 -0.527 0.000 1.930 14 A HA -0.160 4.159 4.320 -0.002 0.000 0.217 14 A C 2.197 179.468 177.584 -0.521 0.000 1.175 14 A CA 1.736 53.351 52.037 -0.704 0.000 0.627 14 A CB -0.970 17.235 19.000 -1.325 0.000 0.815 14 A HN 0.470 nan 8.150 nan 0.000 0.443 15 L N -0.286 120.728 121.223 -0.348 0.000 2.072 15 L HA -0.046 4.293 4.340 -0.002 0.000 0.205 15 L C 2.382 179.189 176.870 -0.105 0.000 1.079 15 L CA 2.276 57.044 54.840 -0.119 0.000 0.752 15 L CB -0.629 41.401 42.059 -0.048 0.000 0.906 15 L HN 0.415 nan 8.230 nan 0.000 0.436 16 R N 0.179 120.603 120.500 -0.127 0.000 2.083 16 R HA -0.164 4.175 4.340 -0.002 0.000 0.237 16 R C 2.120 178.356 176.300 -0.106 0.000 1.137 16 R CA 2.345 58.399 56.100 -0.077 0.000 0.951 16 R CB -0.860 29.428 30.300 -0.020 0.000 0.851 16 R HN 0.504 nan 8.270 nan 0.000 0.434 17 I N 0.277 120.725 120.570 -0.204 0.000 2.315 17 I HA -0.211 3.958 4.170 -0.002 0.000 0.248 17 I C 2.322 178.358 176.117 -0.134 0.000 1.117 17 I CA 1.036 62.190 61.300 -0.243 0.000 1.404 17 I CB -0.292 37.444 38.000 -0.440 0.000 1.071 17 I HN 0.232 nan 8.210 nan 0.000 0.419 18 L N 0.802 121.963 121.223 -0.103 0.000 2.046 18 L HA -0.212 4.127 4.340 -0.002 0.000 0.208 18 L C 2.791 179.648 176.870 -0.021 0.000 1.077 18 L CA 1.623 56.443 54.840 -0.034 0.000 0.747 18 L CB -0.307 41.764 42.059 0.020 0.000 0.896 18 L HN 0.082 nan 8.230 nan 0.000 0.432 19 R N -0.277 120.209 120.500 -0.024 0.000 2.091 19 R HA -0.159 4.180 4.340 -0.002 0.000 0.238 19 R C 2.329 178.624 176.300 -0.008 0.000 1.136 19 R CA 1.369 57.463 56.100 -0.010 0.000 0.959 19 R CB -0.652 29.644 30.300 -0.006 0.000 0.856 19 R HN 0.565 nan 8.270 nan 0.000 0.437 20 A N 0.620 123.430 122.820 -0.018 0.000 1.902 20 A HA -0.183 4.136 4.320 -0.002 0.000 0.217 20 A C 2.438 180.018 177.584 -0.006 0.000 1.181 20 A CA 1.464 53.495 52.037 -0.010 0.000 0.623 20 A CB -0.805 18.184 19.000 -0.017 0.000 0.818 20 A HN 0.452 nan 8.150 nan 0.000 0.443 21 C N -0.488 118.805 119.300 -0.011 0.000 2.432 21 C HA -0.087 4.372 4.460 -0.002 0.000 0.277 21 C C 2.734 177.725 174.990 0.001 0.000 1.249 21 C CA 1.293 60.310 59.018 -0.003 0.000 1.725 21 C CB -0.989 26.749 27.740 -0.004 0.000 2.028 21 C HN 0.597 nan 8.230 nan 0.000 0.477 22 K N 0.632 121.032 120.400 0.000 0.000 2.057 22 K HA -0.152 4.167 4.320 -0.002 0.000 0.207 22 K C 1.899 178.502 176.600 0.004 0.000 1.049 22 K CA 1.253 57.541 56.287 0.003 0.000 0.931 22 K CB -0.309 32.193 32.500 0.003 0.000 0.714 22 K HN 0.599 nan 8.250 nan 0.000 0.440 23 E N 0.781 120.984 120.200 0.004 0.000 2.118 23 E HA -0.167 4.182 4.350 -0.002 0.000 0.195 23 E C 1.720 178.323 176.600 0.005 0.000 0.992 23 E CA 0.960 57.363 56.400 0.005 0.000 0.804 23 E CB -0.009 29.694 29.700 0.006 0.000 0.741 23 E HN 0.249 nan 8.360 nan 0.000 0.458 24 L N -0.678 120.548 121.223 0.005 0.000 2.592 24 L HA 0.150 4.489 4.340 -0.002 0.000 0.227 24 L C 1.160 178.033 176.870 0.005 0.000 1.127 24 L CA 0.213 55.056 54.840 0.005 0.000 0.884 24 L CB 0.252 42.315 42.059 0.006 0.000 1.065 24 L HN 0.261 nan 8.230 nan 0.000 0.457 25 G N 1.329 110.132 108.800 0.005 0.000 2.176 25 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.252 25 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.252 25 G C 0.133 175.037 174.900 0.006 0.000 1.024 25 G CA -0.081 45.022 45.100 0.005 0.000 0.755 25 G HN 0.318 nan 8.290 nan 0.000 0.507 26 I N 0.116 120.689 120.570 0.006 0.000 2.342 26 I HA 0.295 4.464 4.170 -0.002 0.000 0.291 26 I C 0.774 176.896 176.117 0.008 0.000 1.010 26 I CA -0.827 60.478 61.300 0.008 0.000 1.308 26 I CB 1.072 39.078 38.000 0.009 0.000 1.400 26 I HN -0.078 nan 8.210 nan 0.000 0.488 27 K N 3.890 124.295 120.400 0.009 0.000 2.436 27 K HA 0.167 4.486 4.320 -0.002 0.000 0.275 27 K C -0.009 176.597 176.600 0.010 0.000 0.999 27 K CA 0.086 56.379 56.287 0.009 0.000 0.980 27 K CB 0.528 33.034 32.500 0.010 0.000 0.919 27 K HN 0.692 nan 8.250 nan 0.000 0.484 28 T N -1.440 113.120 114.554 0.010 0.000 2.823 28 T HA 0.544 4.893 4.350 -0.002 0.000 0.279 28 T C -0.562 174.147 174.700 0.014 0.000 0.998 28 T CA -1.009 61.100 62.100 0.014 0.000 0.994 28 T CB 1.160 70.041 68.868 0.021 0.000 0.960 28 T HN 0.093 nan 8.240 nan 0.000 0.448 29 V N 2.498 122.422 119.914 0.017 0.000 2.350 29 V HA 0.657 4.776 4.120 -0.002 0.000 0.285 29 V C 0.433 176.552 176.094 0.042 0.000 1.014 29 V CA -1.011 61.298 62.300 0.016 0.000 0.831 29 V CB 0.904 32.724 31.823 -0.005 0.000 1.000 29 V HN 1.228 nan 8.190 nan 0.000 0.433 30 A N 5.644 128.496 122.820 0.053 0.000 2.343 30 A HA 0.634 4.953 4.320 -0.002 0.000 0.305 30 A C 0.060 177.723 177.584 0.132 0.000 1.308 30 A CA -0.393 51.704 52.037 0.101 0.000 0.949 30 A CB 0.355 19.328 19.000 -0.045 0.000 1.148 30 A HN 1.154 nan 8.150 nan 0.000 0.545 31 V N 2.422 122.410 119.914 0.123 0.000 2.498 31 V HA 0.740 4.859 4.120 -0.002 0.000 0.279 31 V C -0.295 175.893 176.094 0.157 0.000 1.048 31 V CA -0.239 62.092 62.300 0.051 0.000 0.967 31 V CB 0.079 31.890 31.823 -0.021 0.000 0.988 31 V HN 1.076 nan 8.190 nan 0.000 0.473 32 H N 1.502 120.551 119.070 -0.035 0.000 3.012 32 H HA 0.781 5.336 4.556 -0.002 0.000 0.367 32 H C -0.125 175.078 175.328 -0.208 0.000 1.211 32 H CA -0.155 55.880 56.048 -0.022 0.000 1.139 32 H CB 1.115 30.904 29.762 0.046 0.000 1.838 32 H HN 0.899 nan 8.280 nan 0.000 0.550 33 S N 0.665 116.243 115.700 -0.203 0.000 2.617 33 S HA 0.079 4.548 4.470 -0.002 0.000 0.259 33 S C 1.270 175.933 174.600 0.104 0.000 1.301 33 S CA -0.111 57.991 58.200 -0.165 0.000 0.984 33 S CB 0.836 63.980 63.200 -0.094 0.000 0.954 33 S HN 1.049 nan 8.310 nan 0.000 0.572 34 S N 0.252 115.970 115.700 0.031 0.000 2.447 34 S HA 0.002 4.471 4.470 -0.002 0.000 0.233 34 S C 1.769 176.449 174.600 0.133 0.000 1.006 34 S CA 0.462 58.712 58.200 0.083 0.000 0.957 34 S CB -0.987 62.217 63.200 0.007 0.000 0.773 34 S HN 1.086 nan 8.310 nan 0.000 0.507 35 A N 1.159 124.074 122.820 0.157 0.000 2.119 35 A HA 0.122 4.441 4.320 -0.002 0.000 0.216 35 A C 1.187 178.942 177.584 0.285 0.000 1.152 35 A CA 0.927 53.104 52.037 0.233 0.000 0.708 35 A CB -0.155 19.033 19.000 0.314 0.000 0.805 35 A HN 0.418 nan 8.150 nan 0.000 0.460 36 D N -1.290 119.288 120.400 0.296 0.000 2.559 36 D HA 0.148 4.787 4.640 -0.002 0.000 0.234 36 D C 1.312 177.650 176.300 0.064 0.000 1.226 36 D CA -0.087 54.072 54.000 0.265 0.000 0.830 36 D CB 0.110 41.104 40.800 0.323 0.000 1.028 36 D HN 0.402 nan 8.370 nan 0.000 0.492 37 R N 0.389 120.900 120.500 0.019 0.000 2.189 37 R HA -0.038 4.301 4.340 -0.002 0.000 0.218 37 R C 0.163 176.389 176.300 -0.122 0.000 1.074 37 R CA 0.930 56.897 56.100 -0.222 0.000 0.991 37 R CB 0.391 30.672 30.300 -0.031 0.000 0.883 37 R HN -0.075 nan 8.270 nan 0.000 0.457 38 D N 0.374 120.816 120.400 0.070 0.000 2.388 38 D HA 0.077 4.716 4.640 -0.002 0.000 0.221 38 D C -0.124 176.362 176.300 0.308 0.000 1.133 38 D CA -0.004 54.110 54.000 0.190 0.000 0.831 38 D CB 0.295 41.272 40.800 0.295 0.000 0.962 38 D HN 0.201 nan 8.370 nan 0.000 0.502 39 L N 0.920 122.249 121.223 0.178 0.000 2.485 39 L HA -0.008 4.331 4.340 -0.002 0.000 0.275 39 L C 1.907 178.816 176.870 0.065 0.000 1.207 39 L CA -0.250 54.679 54.840 0.149 0.000 0.855 39 L CB 0.848 42.963 42.059 0.093 0.000 1.114 39 L HN -0.235 nan 8.230 nan 0.000 0.485 40 K N 2.120 122.592 120.400 0.119 0.000 2.044 40 K HA -0.247 4.072 4.320 -0.002 0.000 0.210 40 K C 2.158 178.762 176.600 0.006 0.000 1.049 40 K CA 2.091 58.407 56.287 0.049 0.000 0.927 40 K CB -0.237 32.313 32.500 0.083 0.000 0.713 40 K HN 0.763 nan 8.250 nan 0.000 0.443 41 H N -0.691 118.353 119.070 -0.044 0.000 2.423 41 H HA -0.023 4.532 4.556 -0.002 0.000 0.297 41 H C 1.787 177.084 175.328 -0.053 0.000 1.075 41 H CA 1.527 57.540 56.048 -0.058 0.000 1.342 41 H CB -0.567 29.145 29.762 -0.084 0.000 1.395 41 H HN 0.037 nan 8.280 nan 0.000 0.530 42 V N 1.882 121.321 119.914 -0.792 0.000 2.343 42 V HA -0.240 3.879 4.120 -0.002 0.000 0.247 42 V C 3.021 178.954 176.094 -0.269 0.000 1.051 42 V CA 1.675 63.631 62.300 -0.573 0.000 1.036 42 V CB -0.594 30.905 31.823 -0.539 0.000 0.654 42 V HN 0.293 nan 8.190 nan 0.000 0.451 43 L N -0.969 120.139 121.223 -0.191 0.000 2.376 43 L HA -0.019 4.320 4.340 -0.002 0.000 0.219 43 L C 1.966 178.781 176.870 -0.091 0.000 1.133 43 L CA 0.922 55.688 54.840 -0.123 0.000 0.816 43 L CB -0.284 41.708 42.059 -0.113 0.000 0.933 43 L HN 0.308 nan 8.230 nan 0.000 0.449 44 L N -0.778 120.395 121.223 -0.084 0.000 2.590 44 L HA 0.283 4.622 4.340 -0.002 0.000 0.227 44 L C 1.331 178.180 176.870 -0.036 0.000 1.099 44 L CA -0.440 54.372 54.840 -0.047 0.000 0.872 44 L CB -0.048 41.997 42.059 -0.023 0.000 1.088 44 L HN 0.078 nan 8.230 nan 0.000 0.479 45 A N 0.201 122.989 122.820 -0.053 0.000 2.445 45 A HA 0.032 4.351 4.320 -0.002 0.000 0.242 45 A C 0.743 178.314 177.584 -0.021 0.000 1.075 45 A CA -0.224 51.795 52.037 -0.029 0.000 0.777 45 A CB 0.226 19.202 19.000 -0.040 0.000 1.013 45 A HN 0.177 nan 8.150 nan 0.000 0.493 46 D N 0.566 120.962 120.400 -0.008 0.000 2.117 46 D HA -0.051 4.588 4.640 -0.002 0.000 0.197 46 D C 0.278 176.576 176.300 -0.004 0.000 0.987 46 D CA 1.462 55.459 54.000 -0.005 0.000 0.829 46 D CB 0.263 41.063 40.800 0.001 0.000 0.961 46 D HN 0.743 nan 8.370 nan 0.000 0.460 47 E N -0.506 119.693 120.200 -0.001 0.000 2.293 47 E HA 0.370 4.719 4.350 -0.002 0.000 0.270 47 E C -0.740 175.867 176.600 0.011 0.000 0.879 47 E CA -0.501 55.902 56.400 0.004 0.000 0.756 47 E CB 2.499 32.202 29.700 0.004 0.000 1.208 47 E HN -0.026 nan 8.360 nan 0.000 0.428 48 T N -1.577 112.992 114.554 0.025 0.000 2.876 48 T HA 0.675 5.024 4.350 -0.002 0.000 0.289 48 T C -0.687 174.049 174.700 0.060 0.000 1.014 48 T CA -0.722 61.422 62.100 0.072 0.000 0.986 48 T CB 1.308 70.238 68.868 0.104 0.000 1.021 48 T HN 0.128 nan 8.240 nan 0.000 0.458 49 V N 1.818 121.748 119.914 0.026 0.000 2.569 49 V HA 0.399 4.518 4.120 -0.002 0.000 0.301 49 V C 0.161 176.041 176.094 -0.356 0.000 1.044 49 V CA -1.178 61.064 62.300 -0.097 0.000 0.874 49 V CB 1.511 33.281 31.823 -0.088 0.000 1.002 49 V HN 1.285 nan 8.190 nan 0.000 0.424 50 C N 6.949 125.986 119.300 -0.438 0.000 2.555 50 C HA 0.414 4.873 4.460 -0.002 0.000 0.385 50 C C 1.669 176.438 174.990 -0.368 0.000 1.296 50 C CA -0.251 58.381 59.018 -0.643 0.000 1.757 50 C CB -1.342 26.182 27.740 -0.360 0.000 2.445 50 C HN 0.878 nan 8.230 nan 0.000 0.571 51 I N 4.338 124.675 120.570 -0.388 0.000 3.956 51 I HA 0.526 4.695 4.170 -0.002 0.000 0.333 51 I C 0.854 176.823 176.117 -0.247 0.000 1.302 51 I CA 0.456 61.591 61.300 -0.276 0.000 1.122 51 I CB -0.491 37.344 38.000 -0.276 0.000 1.013 51 I HN 0.778 nan 8.210 nan 0.000 0.405 52 G N 1.517 110.166 108.800 -0.252 0.000 2.356 52 G HA2 0.165 4.124 3.960 -0.002 0.000 0.288 52 G HA3 0.165 4.124 3.960 -0.002 0.000 0.288 52 G C -3.301 171.493 174.900 -0.177 0.000 1.302 52 G CA -0.724 44.262 45.100 -0.191 0.000 0.887 52 G HN -0.072 nan 8.290 nan 0.000 0.521 53 P HA 0.422 nan 4.420 nan 0.000 0.275 53 P C 1.203 178.400 177.300 -0.172 0.000 1.266 53 P CA 0.743 63.759 63.100 -0.140 0.000 0.793 53 P CB 0.840 32.465 31.700 -0.126 0.000 1.074 54 A N 0.665 123.335 122.820 -0.250 0.000 1.892 54 A HA -0.064 4.255 4.320 -0.002 0.000 0.218 54 A C -1.106 176.306 177.584 -0.286 0.000 1.188 54 A CA 1.538 53.350 52.037 -0.375 0.000 0.631 54 A CB -2.650 15.694 19.000 -1.092 0.000 0.822 54 A HN 0.541 nan 8.150 nan 0.000 0.447 55 P HA 0.172 nan 4.420 nan 0.000 0.267 55 P C 0.572 177.902 177.300 0.050 0.000 1.205 55 P CA 0.343 63.390 63.100 -0.089 0.000 0.765 55 P CB 0.946 32.605 31.700 -0.069 0.000 0.828 56 S N 2.009 117.841 115.700 0.220 0.000 2.402 56 S HA -0.151 4.318 4.470 -0.002 0.000 0.233 56 S C 1.869 176.538 174.600 0.116 0.000 1.030 56 S CA 1.121 59.495 58.200 0.290 0.000 1.003 56 S CB -0.742 62.771 63.200 0.522 0.000 0.813 56 S HN 0.420 nan 8.310 nan 0.000 0.477 57 V N 1.309 121.275 119.914 0.086 0.000 2.720 57 V HA -0.092 4.027 4.120 -0.002 0.000 0.256 57 V C 1.731 177.815 176.094 -0.016 0.000 1.082 57 V CA 1.597 63.921 62.300 0.039 0.000 1.101 57 V CB -0.286 31.559 31.823 0.038 0.000 0.693 57 V HN 0.368 nan 8.190 nan 0.000 0.479 58 K N -0.845 119.528 120.400 -0.045 0.000 2.358 58 K HA 0.171 4.490 4.320 -0.002 0.000 0.200 58 K C 1.531 178.038 176.600 -0.154 0.000 1.030 58 K CA 0.827 57.062 56.287 -0.086 0.000 1.097 58 K CB 0.748 33.199 32.500 -0.082 0.000 0.862 58 K HN 0.703 nan 8.250 nan 0.000 0.534 59 S N -0.811 114.766 115.700 -0.206 0.000 3.386 59 S HA 0.042 4.511 4.470 -0.002 0.000 0.181 59 S C 1.519 175.847 174.600 -0.454 0.000 0.763 59 S CA -0.270 57.679 58.200 -0.418 0.000 0.847 59 S CB -0.627 62.184 63.200 -0.649 0.000 0.980 59 S HN 0.074 nan 8.310 nan 0.000 0.676 60 Y N 2.144 122.284 120.300 -0.266 0.000 2.561 60 Y HA 0.423 4.972 4.550 -0.003 0.000 0.291 60 Y C 1.686 177.358 175.900 -0.381 0.000 1.141 60 Y CA 0.216 58.002 58.100 -0.523 0.000 1.303 60 Y CB -0.444 37.293 38.460 -1.205 0.000 1.015 60 Y HN 0.225 nan 8.280 nan 0.000 0.547 61 L N -0.695 120.485 121.223 -0.071 0.000 2.693 61 L HA 0.156 4.495 4.340 -0.002 0.000 0.235 61 L C 0.592 177.402 176.870 -0.100 0.000 1.127 61 L CA -0.113 54.700 54.840 -0.045 0.000 0.914 61 L CB 0.038 42.143 42.059 0.076 0.000 1.193 61 L HN -0.048 nan 8.230 nan 0.000 0.502 62 N N 1.638 120.266 118.700 -0.121 0.000 2.605 62 N HA 0.134 4.873 4.740 -0.002 0.000 0.258 62 N C 1.076 176.535 175.510 -0.086 0.000 1.156 62 N CA 0.177 53.170 53.050 -0.096 0.000 1.008 62 N CB 0.382 38.801 38.487 -0.114 0.000 1.354 62 N HN 0.211 nan 8.380 nan 0.000 0.509 63 I N 3.548 124.084 120.570 -0.057 0.000 2.118 63 I HA -0.239 3.930 4.170 -0.002 0.000 0.241 63 I C -0.667 175.506 176.117 0.094 0.000 1.070 63 I CA 1.217 62.541 61.300 0.039 0.000 1.327 63 I CB -0.961 37.119 38.000 0.133 0.000 1.034 63 I HN 0.387 nan 8.210 nan 0.000 0.405 64 P HA -0.170 nan 4.420 nan 0.000 0.216 64 P C 1.433 178.743 177.300 0.016 0.000 1.150 64 P CA 1.855 64.982 63.100 0.045 0.000 0.837 64 P CB -0.054 31.661 31.700 0.024 0.000 0.786 65 A N -0.796 122.012 122.820 -0.020 0.000 1.930 65 A HA -0.156 4.163 4.320 -0.002 0.000 0.217 65 A C 2.208 179.758 177.584 -0.055 0.000 1.175 65 A CA 1.372 53.377 52.037 -0.054 0.000 0.627 65 A CB -1.552 17.391 19.000 -0.096 0.000 0.815 65 A HN 0.116 nan 8.150 nan 0.000 0.443 66 I N -0.497 120.052 120.570 -0.033 0.000 2.252 66 I HA -0.211 3.958 4.170 -0.002 0.000 0.245 66 I C 2.253 178.361 176.117 -0.015 0.000 1.102 66 I CA 1.154 62.447 61.300 -0.012 0.000 1.385 66 I CB -0.257 37.769 38.000 0.044 0.000 1.064 66 I HN 0.281 nan 8.210 nan 0.000 0.414 67 I N -0.064 120.526 120.570 0.034 0.000 2.252 67 I HA -0.283 3.886 4.170 -0.002 0.000 0.245 67 I C 2.776 178.859 176.117 -0.056 0.000 1.102 67 I CA 1.345 62.631 61.300 -0.023 0.000 1.385 67 I CB -0.321 37.744 38.000 0.107 0.000 1.064 67 I HN 0.229 nan 8.210 nan 0.000 0.414 68 S N 0.962 116.658 115.700 -0.008 0.000 2.382 68 S HA -0.194 4.275 4.470 -0.002 0.000 0.228 68 S C 2.211 176.787 174.600 -0.039 0.000 1.027 68 S CA 1.414 59.612 58.200 -0.003 0.000 0.991 68 S CB -0.190 63.008 63.200 -0.003 0.000 0.823 68 S HN 0.450 nan 8.310 nan 0.000 0.469 69 A N 1.231 124.007 122.820 -0.073 0.000 1.930 69 A HA 0.274 4.593 4.320 -0.002 0.000 0.217 69 A C 2.492 180.006 177.584 -0.117 0.000 1.175 69 A CA 1.744 53.730 52.037 -0.084 0.000 0.627 69 A CB -1.351 17.596 19.000 -0.088 0.000 0.815 69 A HN 0.820 nan 8.150 nan 0.000 0.443 70 A N -0.271 122.411 122.820 -0.229 0.000 1.898 70 A HA -0.141 4.178 4.320 -0.002 0.000 0.216 70 A C 1.918 179.361 177.584 -0.235 0.000 1.181 70 A CA 1.649 53.444 52.037 -0.404 0.000 0.620 70 A CB -0.496 17.924 19.000 -0.966 0.000 0.819 70 A HN 0.609 nan 8.150 nan 0.000 0.442 71 E N -0.303 119.852 120.200 -0.075 0.000 2.038 71 E HA -0.211 4.138 4.350 -0.002 0.000 0.195 71 E C 1.879 178.538 176.600 0.098 0.000 1.000 71 E CA 1.710 58.230 56.400 0.201 0.000 0.803 71 E CB -0.406 29.427 29.700 0.222 0.000 0.750 71 E HN 0.861 nan 8.360 nan 0.000 0.448 72 I N -0.856 119.735 120.570 0.035 0.000 2.546 72 I HA -0.125 4.044 4.170 -0.002 0.000 0.255 72 I C 2.182 178.309 176.117 0.018 0.000 1.163 72 I CA 1.520 62.834 61.300 0.023 0.000 1.457 72 I CB -0.527 37.476 38.000 0.004 0.000 1.092 72 I HN -0.037 nan 8.210 nan 0.000 0.434 73 T N -2.306 112.253 114.554 0.009 0.000 3.065 73 T HA 0.409 4.758 4.350 -0.002 0.000 0.252 73 T C 1.646 176.364 174.700 0.029 0.000 1.099 73 T CA 0.263 62.368 62.100 0.009 0.000 1.063 73 T CB -0.292 68.570 68.868 -0.009 0.000 0.948 73 T HN 0.822 nan 8.240 nan 0.000 0.506 74 G N 1.536 110.370 108.800 0.058 0.000 2.176 74 G HA2 -0.012 3.947 3.960 -0.002 0.000 0.252 74 G HA3 -0.012 3.947 3.960 -0.002 0.000 0.252 74 G C 0.258 175.219 174.900 0.101 0.000 1.024 74 G CA -0.081 45.074 45.100 0.091 0.000 0.755 74 G HN 1.129 nan 8.290 nan 0.000 0.507 75 A N -0.811 122.055 122.820 0.077 0.000 2.366 75 A HA 0.736 5.055 4.320 -0.002 0.000 0.249 75 A C 1.666 179.359 177.584 0.181 0.000 1.084 75 A CA 0.700 52.772 52.037 0.058 0.000 0.794 75 A CB 0.940 19.916 19.000 -0.041 0.000 1.034 75 A HN 1.643 nan 8.150 nan 0.000 0.491 76 V N -2.413 117.594 119.914 0.155 0.000 3.645 76 V HA 0.640 4.759 4.120 -0.002 0.000 0.275 76 V C 0.531 176.759 176.094 0.224 0.000 1.356 76 V CA 0.871 63.306 62.300 0.226 0.000 1.051 76 V CB -0.866 31.024 31.823 0.111 0.000 0.828 76 V HN 1.718 nan 8.190 nan 0.000 0.441 77 A N 0.056 122.945 122.820 0.116 0.000 2.606 77 A HA 0.865 5.184 4.320 -0.002 0.000 0.293 77 A C -1.339 176.234 177.584 -0.019 0.000 1.082 77 A CA -0.628 51.443 52.037 0.057 0.000 0.685 77 A CB 1.673 20.682 19.000 0.016 0.000 1.284 77 A HN 0.294 nan 8.150 nan 0.000 0.408 78 I N 1.864 122.403 120.570 -0.050 0.000 2.447 78 I HA 0.283 4.452 4.170 -0.002 0.000 0.287 78 I C -0.841 175.195 176.117 -0.134 0.000 1.023 78 I CA -0.505 60.761 61.300 -0.056 0.000 1.083 78 I CB 1.824 39.816 38.000 -0.013 0.000 1.245 78 I HN 0.713 nan 8.210 nan 0.000 0.434 79 H N 8.669 127.652 119.070 -0.145 0.000 2.652 79 H HA 0.297 4.852 4.556 -0.002 0.000 0.298 79 H C -1.938 173.307 175.328 -0.137 0.000 1.076 79 H CA -2.086 53.845 56.048 -0.195 0.000 1.360 79 H CB 1.922 31.592 29.762 -0.153 0.000 1.421 79 H HN 0.335 nan 8.280 nan 0.000 0.464 80 P HA 0.059 nan 4.420 nan 0.000 0.245 80 P C 0.881 178.271 177.300 0.150 0.000 1.206 80 P CA 1.028 64.223 63.100 0.159 0.000 0.781 80 P CB 0.749 32.563 31.700 0.190 0.000 0.994 81 G N 0.960 109.900 108.800 0.234 0.000 2.583 81 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.292 81 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.292 81 G C -0.551 174.384 174.900 0.058 0.000 1.203 81 G CA 0.550 45.626 45.100 -0.039 0.000 0.987 81 G HN 0.462 nan 8.290 nan 0.000 0.554 82 Y N -2.097 118.243 120.300 0.067 0.000 2.602 82 Y HA 0.627 5.176 4.550 -0.002 0.000 0.342 82 Y C 1.220 177.131 175.900 0.017 0.000 1.029 82 Y CA -0.905 57.227 58.100 0.053 0.000 1.080 82 Y CB 1.320 39.795 38.460 0.025 0.000 1.284 82 Y HN 2.367 nan 8.280 nan 0.000 0.485 83 G N -0.358 108.594 108.800 0.253 0.000 2.179 83 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.260 83 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.260 83 G C -0.097 174.656 174.900 -0.246 0.000 0.977 83 G CA 0.849 45.959 45.100 0.017 0.000 0.641 83 G HN 0.684 nan 8.290 nan 0.000 0.533 84 F N -1.033 118.962 119.950 0.076 0.000 2.060 84 F HA 0.517 5.043 4.527 -0.002 0.000 0.218 84 F C 1.998 177.816 175.800 0.029 0.000 1.186 84 F CA 0.121 58.143 58.000 0.037 0.000 1.281 84 F CB -0.103 38.890 39.000 -0.012 0.000 1.741 84 F HN -0.051 nan 8.300 nan 0.000 0.359 85 L N 0.608 121.967 121.223 0.227 0.000 2.700 85 L HA 0.139 4.478 4.340 -0.002 0.000 0.234 85 L C 1.827 178.897 176.870 0.333 0.000 1.156 85 L CA 0.202 55.097 54.840 0.092 0.000 0.946 85 L CB -0.270 41.508 42.059 -0.468 0.000 1.216 85 L HN 0.298 nan 8.230 nan 0.000 0.493 86 S N -0.788 115.105 115.700 0.322 0.000 2.447 86 S HA -0.151 4.318 4.470 -0.002 0.000 0.233 86 S C 1.315 176.132 174.600 0.362 0.000 1.006 86 S CA 0.927 59.350 58.200 0.373 0.000 0.957 86 S CB -0.043 63.314 63.200 0.261 0.000 0.773 86 S HN 0.499 nan 8.310 nan 0.000 0.507 87 E N 0.901 121.254 120.200 0.255 0.000 2.734 87 E HA 0.285 4.634 4.350 -0.002 0.000 0.211 87 E C -0.693 175.992 176.600 0.141 0.000 0.991 87 E CA -0.288 56.221 56.400 0.182 0.000 1.065 87 E CB 0.322 30.097 29.700 0.125 0.000 1.047 87 E HN 0.304 nan 8.360 nan 0.000 0.470 88 N N 0.711 119.522 118.700 0.185 0.000 2.437 88 N HA 0.147 4.886 4.740 -0.002 0.000 0.243 88 N C 0.466 176.025 175.510 0.082 0.000 1.041 88 N CA 0.042 53.181 53.050 0.148 0.000 0.940 88 N CB 1.380 39.979 38.487 0.187 0.000 1.133 88 N HN 0.145 nan 8.380 nan 0.000 0.506 89 A N 4.424 127.252 122.820 0.015 0.000 1.897 89 A HA -0.125 4.194 4.320 -0.002 0.000 0.215 89 A C 1.790 179.326 177.584 -0.081 0.000 1.181 89 A CA 0.985 52.979 52.037 -0.071 0.000 0.620 89 A CB -0.233 18.741 19.000 -0.043 0.000 0.821 89 A HN 0.679 nan 8.150 nan 0.000 0.443 90 N N -0.721 117.978 118.700 -0.001 0.000 2.149 90 N HA -0.159 4.580 4.740 -0.002 0.000 0.188 90 N C 1.417 176.954 175.510 0.046 0.000 1.019 90 N CA 1.538 54.599 53.050 0.017 0.000 0.857 90 N CB -0.655 37.862 38.487 0.050 0.000 0.997 90 N HN 0.648 nan 8.380 nan 0.000 0.426 91 F N 1.454 121.358 119.950 -0.077 0.000 2.051 91 F HA -0.134 4.392 4.527 -0.001 0.000 0.296 91 F C 2.246 177.942 175.800 -0.174 0.000 1.122 91 F CA 1.469 59.432 58.000 -0.061 0.000 1.201 91 F CB -0.217 38.791 39.000 0.013 0.000 0.978 91 F HN 0.041 nan 8.300 nan 0.000 0.472 92 A N 0.097 122.507 122.820 -0.683 0.000 1.917 92 A HA -0.315 4.004 4.320 -0.002 0.000 0.219 92 A C 2.158 179.386 177.584 -0.593 0.000 1.182 92 A CA 2.117 53.408 52.037 -1.244 0.000 0.633 92 A CB -1.198 16.829 19.000 -1.623 0.000 0.819 92 A HN 0.657 nan 8.150 nan 0.000 0.448 93 E N -0.767 119.221 120.200 -0.353 0.000 2.031 93 E HA -0.294 4.054 4.350 -0.002 0.000 0.193 93 E C 2.248 178.765 176.600 -0.138 0.000 0.994 93 E CA 1.520 57.804 56.400 -0.192 0.000 0.800 93 E CB -0.207 29.420 29.700 -0.122 0.000 0.752 93 E HN 0.760 nan 8.360 nan 0.000 0.447 94 Q N -0.045 119.688 119.800 -0.112 0.000 2.124 94 Q HA -0.148 4.191 4.340 -0.002 0.000 0.202 94 Q C 2.209 178.181 176.000 -0.047 0.000 0.977 94 Q CA 1.605 57.382 55.803 -0.043 0.000 0.850 94 Q CB 0.154 28.913 28.738 0.033 0.000 0.901 94 Q HN 0.221 nan 8.270 nan 0.000 0.429 95 V N 0.961 120.780 119.914 -0.159 0.000 2.261 95 V HA -0.286 3.833 4.120 -0.002 0.000 0.246 95 V C 1.922 178.032 176.094 0.027 0.000 1.047 95 V CA 2.283 64.543 62.300 -0.066 0.000 1.015 95 V CB -0.547 31.139 31.823 -0.229 0.000 0.642 95 V HN 0.419 nan 8.190 nan 0.000 0.446 96 E N -0.342 119.825 120.200 -0.055 0.000 2.085 96 E HA -0.268 4.081 4.350 -0.002 0.000 0.194 96 E C 2.429 178.997 176.600 -0.054 0.000 0.994 96 E CA 1.434 57.808 56.400 -0.044 0.000 0.801 96 E CB -0.210 29.445 29.700 -0.075 0.000 0.743 96 E HN 0.399 nan 8.360 nan 0.000 0.453 97 R N 0.153 120.621 120.500 -0.053 0.000 2.115 97 R HA -0.018 4.321 4.340 -0.002 0.000 0.230 97 R C 1.956 178.224 176.300 -0.053 0.000 1.111 97 R CA 1.164 57.234 56.100 -0.049 0.000 0.976 97 R CB 0.142 30.421 30.300 -0.036 0.000 0.870 97 R HN -0.003 nan 8.270 nan 0.000 0.445 98 S N -1.244 114.440 115.700 -0.026 0.000 2.522 98 S HA 0.109 4.578 4.470 -0.002 0.000 0.227 98 S C 1.102 175.515 174.600 -0.313 0.000 0.986 98 S CA 0.783 58.957 58.200 -0.044 0.000 0.929 98 S CB 0.905 64.210 63.200 0.176 0.000 0.769 98 S HN 0.682 nan 8.310 nan 0.000 0.529 99 G N 0.417 109.029 108.800 -0.313 0.000 2.184 99 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.206 99 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.206 99 G C -0.095 174.497 174.900 -0.513 0.000 0.995 99 G CA -0.585 44.246 45.100 -0.448 0.000 0.651 99 G HN 0.389 nan 8.290 nan 0.000 0.511 100 F N 0.621 120.556 119.950 -0.025 0.000 2.440 100 F HA 0.752 5.279 4.527 -0.001 0.000 0.328 100 F C 0.994 176.782 175.800 -0.020 0.000 1.070 100 F CA -1.395 56.593 58.000 -0.021 0.000 1.011 100 F CB 0.951 39.941 39.000 -0.017 0.000 1.226 100 F HN -0.075 nan 8.300 nan 0.000 0.491 101 I N 2.044 122.722 120.570 0.180 0.000 2.395 101 I HA 0.120 4.289 4.170 -0.002 0.000 0.289 101 I C -0.651 175.519 176.117 0.089 0.000 1.023 101 I CA -0.290 61.065 61.300 0.091 0.000 1.350 101 I CB 0.639 38.662 38.000 0.038 0.000 1.409 101 I HN 0.424 nan 8.210 nan 0.000 0.507 102 F N 7.426 127.325 119.950 -0.084 0.000 2.404 102 F HA 0.451 4.977 4.527 -0.002 0.000 0.358 102 F C 0.239 175.955 175.800 -0.140 0.000 1.120 102 F CA -0.543 57.376 58.000 -0.135 0.000 1.144 102 F CB 0.561 39.454 39.000 -0.178 0.000 1.133 102 F HN 0.267 nan 8.300 nan 0.000 0.495 103 I N 7.178 127.364 120.570 -0.641 0.000 2.357 103 I HA 0.395 4.564 4.170 -0.002 0.000 0.300 103 I C 0.639 176.355 176.117 -0.669 0.000 1.159 103 I CA 0.582 61.531 61.300 -0.584 0.000 1.339 103 I CB -0.807 36.792 38.000 -0.668 0.000 1.458 103 I HN 0.809 nan 8.210 nan 0.000 0.577 104 G N 7.158 115.794 108.800 -0.274 0.000 2.343 104 G HA2 0.185 4.144 3.960 -0.002 0.000 0.289 104 G HA3 0.185 4.144 3.960 -0.002 0.000 0.289 104 G C -3.274 171.628 174.900 0.004 0.000 1.295 104 G CA -0.799 44.258 45.100 -0.071 0.000 0.869 104 G HN 0.217 nan 8.290 nan 0.000 0.522 105 P HA 0.339 nan 4.420 nan 0.000 0.279 105 P C -0.582 176.670 177.300 -0.081 0.000 1.282 105 P CA -0.388 62.576 63.100 -0.226 0.000 0.788 105 P CB 0.503 31.923 31.700 -0.468 0.000 1.139 106 K N -0.201 120.127 120.400 -0.120 0.000 2.436 106 K HA 0.132 4.451 4.320 -0.002 0.000 0.275 106 K C 1.564 178.097 176.600 -0.112 0.000 0.999 106 K CA 0.202 56.431 56.287 -0.096 0.000 0.980 106 K CB -0.244 32.208 32.500 -0.080 0.000 0.919 106 K HN 0.480 nan 8.250 nan 0.000 0.484 107 A N 3.243 125.972 122.820 -0.153 0.000 1.927 107 A HA -0.273 4.046 4.320 -0.002 0.000 0.220 107 A C 1.904 179.431 177.584 -0.095 0.000 1.185 107 A CA 2.289 54.223 52.037 -0.171 0.000 0.639 107 A CB -0.529 18.358 19.000 -0.188 0.000 0.820 107 A HN 0.878 nan 8.150 nan 0.000 0.451 108 E N -1.044 119.114 120.200 -0.069 0.000 2.204 108 E HA -0.145 4.204 4.350 -0.002 0.000 0.195 108 E C 1.604 178.191 176.600 -0.022 0.000 0.990 108 E CA 1.566 57.942 56.400 -0.040 0.000 0.821 108 E CB -0.696 28.984 29.700 -0.033 0.000 0.750 108 E HN 0.478 nan 8.360 nan 0.000 0.477 109 T N 1.275 115.815 114.554 -0.023 0.000 2.896 109 T HA 0.034 4.383 4.350 -0.002 0.000 0.263 109 T C 1.918 176.640 174.700 0.037 0.000 1.050 109 T CA 0.912 63.021 62.100 0.016 0.000 1.140 109 T CB -0.147 68.720 68.868 -0.003 0.000 0.877 109 T HN 0.143 nan 8.240 nan 0.000 0.457 110 I N 1.914 122.488 120.570 0.007 0.000 2.163 110 I HA -0.238 3.931 4.170 -0.002 0.000 0.243 110 I C 2.753 178.879 176.117 0.015 0.000 1.085 110 I CA 1.488 62.802 61.300 0.023 0.000 1.347 110 I CB -0.336 37.658 38.000 -0.009 0.000 1.044 110 I HN 0.287 nan 8.210 nan 0.000 0.408 111 R N 0.823 121.320 120.500 -0.005 0.000 2.153 111 R HA -0.086 4.253 4.340 -0.002 0.000 0.218 111 R C 2.225 178.523 176.300 -0.002 0.000 1.072 111 R CA 0.704 56.801 56.100 -0.005 0.000 0.990 111 R CB -0.682 29.612 30.300 -0.011 0.000 0.889 111 R HN 0.229 nan 8.270 nan 0.000 0.452 112 L N 0.759 121.984 121.223 0.003 0.000 2.046 112 L HA -0.028 4.311 4.340 -0.002 0.000 0.208 112 L C 1.889 178.763 176.870 0.006 0.000 1.077 112 L CA 1.796 56.639 54.840 0.004 0.000 0.747 112 L CB -0.219 41.848 42.059 0.013 0.000 0.896 112 L HN 0.191 nan 8.230 nan 0.000 0.432 113 M N -0.926 118.685 119.600 0.019 0.000 2.447 113 M HA 0.160 4.639 4.480 -0.002 0.000 0.264 113 M C 2.111 178.412 176.300 0.002 0.000 1.095 113 M CA 1.032 56.343 55.300 0.019 0.000 1.125 113 M CB -1.809 30.806 32.600 0.025 0.000 1.389 113 M HN 0.392 nan 8.290 nan 0.000 0.459 114 G N -0.163 108.636 108.800 -0.003 0.000 2.650 114 G HA2 -0.112 3.847 3.960 -0.002 0.000 0.214 114 G HA3 -0.112 3.847 3.960 -0.002 0.000 0.214 114 G C -0.041 174.832 174.900 -0.045 0.000 1.136 114 G CA 0.095 45.181 45.100 -0.022 0.000 0.789 114 G HN 0.442 nan 8.290 nan 0.000 0.536 115 D N -0.740 119.640 120.400 -0.033 0.000 2.427 115 D HA 0.431 5.070 4.640 -0.002 0.000 0.226 115 D C 1.347 177.612 176.300 -0.058 0.000 1.076 115 D CA -0.539 53.434 54.000 -0.043 0.000 0.849 115 D CB 1.023 41.805 40.800 -0.030 0.000 1.052 115 D HN -0.216 nan 8.370 nan 0.000 0.515 116 K N 1.885 122.240 120.400 -0.075 0.000 2.057 116 K HA -0.063 4.255 4.320 -0.002 0.000 0.207 116 K C 1.746 178.169 176.600 -0.295 0.000 1.049 116 K CA 0.698 56.910 56.287 -0.126 0.000 0.931 116 K CB -0.267 32.217 32.500 -0.027 0.000 0.714 116 K HN 0.332 nan 8.250 nan 0.000 0.440 117 V N 1.023 120.723 119.914 -0.357 0.000 2.261 117 V HA -0.282 3.837 4.120 -0.002 0.000 0.246 117 V C 2.238 178.231 176.094 -0.169 0.000 1.047 117 V CA 2.268 64.353 62.300 -0.358 0.000 1.015 117 V CB -0.713 30.980 31.823 -0.217 0.000 0.642 117 V HN 0.497 nan 8.190 nan 0.000 0.446 118 S N 0.611 116.252 115.700 -0.099 0.000 2.406 118 S HA -0.062 4.407 4.470 -0.002 0.000 0.228 118 S C 2.078 176.654 174.600 -0.040 0.000 1.020 118 S CA 1.143 59.310 58.200 -0.055 0.000 0.965 118 S CB -0.414 62.766 63.200 -0.034 0.000 0.798 118 S HN 0.553 nan 8.310 nan 0.000 0.488 119 A N 2.302 125.106 122.820 -0.028 0.000 1.865 119 A HA 0.038 4.357 4.320 -0.002 0.000 0.217 119 A C 2.209 179.806 177.584 0.022 0.000 1.191 119 A CA 1.584 53.632 52.037 0.017 0.000 0.623 119 A CB -0.956 18.092 19.000 0.079 0.000 0.826 119 A HN 0.555 nan 8.150 nan 0.000 0.444 120 I N -0.204 120.396 120.570 0.049 0.000 2.163 120 I HA -0.325 3.844 4.170 -0.002 0.000 0.243 120 I C 2.986 179.094 176.117 -0.015 0.000 1.085 120 I CA 1.183 62.522 61.300 0.065 0.000 1.347 120 I CB -0.312 37.702 38.000 0.023 0.000 1.044 120 I HN 0.373 nan 8.210 nan 0.000 0.408 121 A N 0.572 123.371 122.820 -0.036 0.000 1.908 121 A HA -0.216 4.103 4.320 -0.002 0.000 0.218 121 A C 2.528 180.089 177.584 -0.039 0.000 1.181 121 A CA 2.015 54.033 52.037 -0.031 0.000 0.627 121 A CB -0.932 18.049 19.000 -0.031 0.000 0.818 121 A HN 0.454 nan 8.150 nan 0.000 0.445 122 A N -0.900 121.891 122.820 -0.048 0.000 1.902 122 A HA -0.122 4.197 4.320 -0.002 0.000 0.217 122 A C 2.180 179.712 177.584 -0.087 0.000 1.181 122 A CA 2.035 54.040 52.037 -0.053 0.000 0.623 122 A CB -0.458 18.518 19.000 -0.041 0.000 0.818 122 A HN 0.441 nan 8.150 nan 0.000 0.443 123 M N -0.516 118.991 119.600 -0.155 0.000 2.156 123 M HA -0.054 4.425 4.480 -0.002 0.000 0.264 123 M C 2.072 178.284 176.300 -0.147 0.000 1.067 123 M CA 1.702 56.854 55.300 -0.248 0.000 1.131 123 M CB -1.183 31.036 32.600 -0.635 0.000 1.368 123 M HN 0.527 nan 8.290 nan 0.000 0.416 124 K N 0.609 120.960 120.400 -0.081 0.000 2.057 124 K HA -0.171 4.148 4.320 -0.002 0.000 0.207 124 K C 2.166 178.750 176.600 -0.028 0.000 1.049 124 K CA 1.228 57.501 56.287 -0.023 0.000 0.931 124 K CB 0.003 32.510 32.500 0.011 0.000 0.714 124 K HN 0.142 nan 8.250 nan 0.000 0.440 125 K N -0.017 120.362 120.400 -0.035 0.000 2.097 125 K HA -0.102 4.217 4.320 -0.002 0.000 0.206 125 K C 1.674 178.250 176.600 -0.041 0.000 1.049 125 K CA 1.299 57.567 56.287 -0.030 0.000 0.933 125 K CB -0.045 32.438 32.500 -0.027 0.000 0.717 125 K HN 0.215 nan 8.250 nan 0.000 0.442 126 A N -0.321 122.463 122.820 -0.059 0.000 2.169 126 A HA 0.173 4.492 4.320 -0.002 0.000 0.212 126 A C 1.240 178.771 177.584 -0.088 0.000 1.153 126 A CA 1.048 53.044 52.037 -0.070 0.000 0.756 126 A CB 0.023 18.977 19.000 -0.077 0.000 0.813 126 A HN 0.509 nan 8.150 nan 0.000 0.471 127 G N -1.787 106.964 108.800 -0.081 0.000 2.154 127 G HA2 -0.142 3.817 3.960 -0.002 0.000 0.186 127 G HA3 -0.142 3.817 3.960 -0.002 0.000 0.186 127 G C 0.029 174.871 174.900 -0.098 0.000 1.000 127 G CA -0.083 44.967 45.100 -0.083 0.000 0.664 127 G HN 0.714 nan 8.290 nan 0.000 0.513 128 V N 3.010 122.865 119.914 -0.099 0.000 2.488 128 V HA 0.417 4.536 4.120 -0.002 0.000 0.277 128 V C -1.178 174.956 176.094 0.066 0.000 1.046 128 V CA -1.246 61.019 62.300 -0.058 0.000 0.986 128 V CB 1.166 32.903 31.823 -0.144 0.000 0.989 128 V HN 0.265 nan 8.190 nan 0.000 0.475 129 P HA 0.226 nan 4.420 nan 0.000 0.271 129 P C -0.612 176.910 177.300 0.370 0.000 1.220 129 P CA -0.071 63.159 63.100 0.216 0.000 0.768 129 P CB 0.722 32.529 31.700 0.178 0.000 0.848 130 C N 2.261 121.772 119.300 0.352 0.000 2.822 130 C HA 0.452 4.911 4.460 -0.002 0.000 0.341 130 C C 0.425 175.692 174.990 0.462 0.000 1.301 130 C CA -0.657 58.617 59.018 0.426 0.000 1.706 130 C CB 1.916 29.841 27.740 0.308 0.000 2.178 130 C HN 0.362 nan 8.230 nan 0.000 0.481 131 V N 2.740 122.873 119.914 0.366 0.000 2.637 131 V HA 0.166 4.285 4.120 -0.002 0.000 0.296 131 V C -2.092 174.090 176.094 0.146 0.000 1.046 131 V CA -0.678 61.734 62.300 0.187 0.000 1.066 131 V CB -0.043 31.828 31.823 0.079 0.000 0.968 131 V HN 0.757 nan 8.190 nan 0.000 0.483 132 P HA 0.338 nan 4.420 nan 0.000 0.263 132 P C 0.290 177.625 177.300 0.059 0.000 1.195 132 P CA 0.675 63.819 63.100 0.073 0.000 0.762 132 P CB 0.537 32.261 31.700 0.038 0.000 0.799 133 G N 0.721 109.566 108.800 0.076 0.000 2.731 133 G HA2 0.333 4.292 3.960 -0.002 0.000 0.309 133 G HA3 0.333 4.292 3.960 -0.002 0.000 0.309 133 G C 0.711 175.657 174.900 0.076 0.000 1.273 133 G CA -0.100 45.053 45.100 0.088 0.000 0.798 133 G HN 0.293 nan 8.290 nan 0.000 0.509 134 S N -0.420 115.340 115.700 0.100 0.000 2.447 134 S HA 0.027 4.496 4.470 -0.002 0.000 0.233 134 S C 0.578 175.216 174.600 0.063 0.000 1.006 134 S CA 1.345 59.592 58.200 0.079 0.000 0.957 134 S CB -0.180 63.083 63.200 0.104 0.000 0.773 134 S HN 0.631 nan 8.310 nan 0.000 0.507 135 D N 1.726 122.164 120.400 0.063 0.000 2.689 135 D HA -0.050 4.589 4.640 -0.002 0.000 0.237 135 D C 0.406 176.720 176.300 0.022 0.000 1.148 135 D CA 1.477 55.497 54.000 0.034 0.000 0.656 135 D CB -1.648 39.172 40.800 0.033 0.000 1.050 135 D HN 0.898 nan 8.370 nan 0.000 0.426 136 G N -0.965 107.851 108.800 0.026 0.000 2.352 136 G HA2 0.311 4.270 3.960 -0.002 0.000 0.302 136 G HA3 0.311 4.270 3.960 -0.002 0.000 0.302 136 G C -3.215 171.722 174.900 0.062 0.000 1.370 136 G CA -0.831 44.283 45.100 0.024 0.000 0.918 136 G HN -0.016 nan 8.290 nan 0.000 0.610 137 P HA 0.452 nan 4.420 nan 0.000 0.274 137 P C -0.107 177.239 177.300 0.077 0.000 1.231 137 P CA -0.283 62.870 63.100 0.089 0.000 0.790 137 P CB 0.946 32.685 31.700 0.066 0.000 0.951 138 L N 1.370 122.643 121.223 0.083 0.000 2.326 138 L HA 0.471 4.810 4.340 -0.002 0.000 0.278 138 L C 1.507 178.405 176.870 0.047 0.000 1.092 138 L CA -0.329 54.546 54.840 0.058 0.000 0.810 138 L CB 0.685 42.776 42.059 0.053 0.000 1.153 138 L HN 0.481 nan 8.230 nan 0.000 0.439 139 G N 0.684 109.506 108.800 0.037 0.000 2.509 139 G HA2 0.121 4.080 3.960 -0.002 0.000 0.269 139 G HA3 0.121 4.080 3.960 -0.002 0.000 0.269 139 G C 0.157 175.074 174.900 0.028 0.000 1.416 139 G CA -0.333 44.785 45.100 0.031 0.000 1.052 139 G HN 0.674 nan 8.290 nan 0.000 0.542 140 D N -0.612 119.802 120.400 0.024 0.000 2.339 140 D HA 0.025 4.664 4.640 -0.002 0.000 0.217 140 D C -0.056 176.256 176.300 0.020 0.000 1.050 140 D CA 0.185 54.197 54.000 0.021 0.000 0.856 140 D CB 0.467 41.278 40.800 0.019 0.000 0.922 140 D HN 0.197 nan 8.370 nan 0.000 0.518 141 D N 1.215 121.627 120.400 0.020 0.000 2.374 141 D HA 0.017 4.656 4.640 -0.002 0.000 0.240 141 D C 1.245 177.558 176.300 0.021 0.000 1.229 141 D CA -0.213 53.799 54.000 0.019 0.000 0.895 141 D CB 0.760 41.571 40.800 0.018 0.000 1.046 141 D HN -0.217 nan 8.370 nan 0.000 0.498 142 M N 2.409 122.022 119.600 0.021 0.000 2.476 142 M HA -0.055 4.424 4.480 -0.002 0.000 0.262 142 M C 0.895 177.211 176.300 0.027 0.000 1.079 142 M CA 0.738 56.053 55.300 0.025 0.000 1.104 142 M CB -0.403 32.212 32.600 0.024 0.000 1.409 142 M HN 0.321 nan 8.290 nan 0.000 0.467 143 D N 0.492 120.906 120.400 0.023 0.000 2.103 143 D HA -0.100 4.539 4.640 -0.002 0.000 0.199 143 D C 1.993 178.306 176.300 0.022 0.000 0.978 143 D CA 1.123 55.137 54.000 0.023 0.000 0.829 143 D CB 0.124 40.936 40.800 0.019 0.000 0.981 143 D HN 0.288 nan 8.370 nan 0.000 0.464 144 K N 0.345 120.757 120.400 0.020 0.000 2.032 144 K HA -0.107 4.212 4.320 -0.002 0.000 0.209 144 K C 1.765 178.376 176.600 0.018 0.000 1.048 144 K CA 1.009 57.306 56.287 0.018 0.000 0.927 144 K CB -0.080 32.431 32.500 0.019 0.000 0.712 144 K HN 0.082 nan 8.250 nan 0.000 0.441 145 N N 0.912 119.626 118.700 0.022 0.000 2.120 145 N HA -0.141 4.598 4.740 -0.002 0.000 0.188 145 N C 1.737 177.261 175.510 0.022 0.000 1.024 145 N CA 1.179 54.243 53.050 0.023 0.000 0.852 145 N CB -0.168 38.336 38.487 0.029 0.000 1.003 145 N HN 0.190 nan 8.380 nan 0.000 0.424 146 R N 0.554 121.075 120.500 0.036 0.000 2.092 146 R HA 0.058 4.397 4.340 -0.002 0.000 0.231 146 R C 2.150 178.465 176.300 0.024 0.000 1.119 146 R CA 1.126 57.258 56.100 0.054 0.000 0.970 146 R CB -0.213 30.128 30.300 0.069 0.000 0.864 146 R HN 0.189 nan 8.270 nan 0.000 0.440 147 A N 0.968 123.797 122.820 0.015 0.000 1.930 147 A HA -0.130 4.189 4.320 -0.002 0.000 0.217 147 A C 2.073 179.647 177.584 -0.018 0.000 1.175 147 A CA 1.150 53.190 52.037 0.004 0.000 0.627 147 A CB -0.375 18.631 19.000 0.009 0.000 0.815 147 A HN 0.179 nan 8.150 nan 0.000 0.443 148 I N -0.301 120.257 120.570 -0.020 0.000 2.252 148 I HA -0.246 3.923 4.170 -0.002 0.000 0.245 148 I C 2.928 178.993 176.117 -0.086 0.000 1.102 148 I CA 1.053 62.333 61.300 -0.032 0.000 1.385 148 I CB -0.259 37.735 38.000 -0.011 0.000 1.064 148 I HN 0.336 nan 8.210 nan 0.000 0.414 149 A N 0.601 123.339 122.820 -0.136 0.000 1.930 149 A HA -0.242 4.077 4.320 -0.002 0.000 0.217 149 A C 2.384 179.721 177.584 -0.410 0.000 1.175 149 A CA 1.791 53.625 52.037 -0.338 0.000 0.627 149 A CB -0.493 18.260 19.000 -0.413 0.000 0.815 149 A HN 0.366 nan 8.150 nan 0.000 0.443 150 K N -0.411 119.869 120.400 -0.201 0.000 2.026 150 K HA -0.160 4.159 4.320 -0.002 0.000 0.208 150 K C 2.341 178.893 176.600 -0.080 0.000 1.048 150 K CA 1.378 57.606 56.287 -0.099 0.000 0.929 150 K CB -0.243 32.253 32.500 -0.007 0.000 0.713 150 K HN 0.387 nan 8.250 nan 0.000 0.439 151 R N 0.680 121.142 120.500 -0.064 0.000 2.081 151 R HA -0.105 4.234 4.340 -0.002 0.000 0.235 151 R C 2.247 178.518 176.300 -0.049 0.000 1.131 151 R CA 1.638 57.714 56.100 -0.039 0.000 0.960 151 R CB -0.244 30.042 30.300 -0.024 0.000 0.856 151 R HN 0.294 nan 8.270 nan 0.000 0.436 152 I N -0.328 120.192 120.570 -0.083 0.000 2.233 152 I HA -0.030 4.139 4.170 -0.002 0.000 0.243 152 I C 0.813 176.875 176.117 -0.092 0.000 1.093 152 I CA 1.011 62.263 61.300 -0.080 0.000 1.380 152 I CB -0.179 37.763 38.000 -0.097 0.000 1.067 152 I HN 0.450 nan 8.210 nan 0.000 0.413 153 G N 0.254 108.959 108.800 -0.159 0.000 3.322 153 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.686 153 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.686 153 G C -0.658 174.175 174.900 -0.111 0.000 1.015 153 G CA -0.980 44.053 45.100 -0.111 0.000 0.826 153 G HN 0.036 nan 8.290 nan 0.000 0.538 154 Y N 2.593 122.905 120.300 0.021 0.000 2.578 154 Y HA 0.368 4.917 4.550 -0.002 0.000 0.339 154 Y C -0.464 175.459 175.900 0.038 0.000 1.231 154 Y CA -0.204 57.912 58.100 0.026 0.000 1.461 154 Y CB 0.357 38.826 38.460 0.014 0.000 1.323 154 Y HN 0.565 nan 8.280 nan 0.000 0.590 155 P HA 0.340 nan 4.420 nan 0.000 0.281 155 P C -1.055 176.379 177.300 0.222 0.000 1.249 155 P CA -0.410 62.870 63.100 0.301 0.000 0.810 155 P CB 1.536 33.381 31.700 0.243 0.000 1.008 156 V N -0.293 119.738 119.914 0.195 0.000 3.046 156 V HA 0.689 4.808 4.120 -0.002 0.000 0.316 156 V C -0.423 175.711 176.094 0.067 0.000 1.104 156 V CA -1.149 61.204 62.300 0.089 0.000 1.006 156 V CB 2.009 33.809 31.823 -0.038 0.000 1.058 156 V HN 0.551 nan 8.190 nan 0.000 0.440 157 I N 2.140 122.743 120.570 0.055 0.000 2.498 157 I HA 0.554 4.723 4.170 -0.002 0.000 0.290 157 I C -1.128 174.947 176.117 -0.070 0.000 1.032 157 I CA -0.929 60.368 61.300 -0.006 0.000 1.073 157 I CB 1.656 39.715 38.000 0.099 0.000 1.251 157 I HN 0.579 nan 8.210 nan 0.000 0.426 158 I N 7.061 127.571 120.570 -0.100 0.000 2.353 158 I HA 0.414 4.583 4.170 -0.002 0.000 0.293 158 I C -0.209 175.770 176.117 -0.231 0.000 0.992 158 I CA -0.451 60.760 61.300 -0.148 0.000 1.268 158 I CB 0.921 38.872 38.000 -0.082 0.000 1.387 158 I HN 0.537 nan 8.210 nan 0.000 0.478 159 K N 3.743 123.877 120.400 -0.443 0.000 2.422 159 K HA 0.726 5.045 4.320 -0.002 0.000 0.251 159 K C -0.671 175.700 176.600 -0.381 0.000 0.933 159 K CA -0.766 55.209 56.287 -0.520 0.000 0.798 159 K CB 2.760 34.713 32.500 -0.913 0.000 1.238 159 K HN 0.707 nan 8.250 nan 0.000 0.428 160 A N 1.204 123.952 122.820 -0.120 0.000 2.409 160 A HA 0.105 4.424 4.320 -0.002 0.000 0.262 160 A C 1.211 178.857 177.584 0.104 0.000 1.113 160 A CA -0.046 52.009 52.037 0.030 0.000 0.790 160 A CB 0.913 19.989 19.000 0.128 0.000 1.046 160 A HN 0.791 nan 8.150 nan 0.000 0.496 161 S N 2.397 118.212 115.700 0.191 0.000 2.368 161 S HA -0.087 4.382 4.470 -0.002 0.000 0.225 161 S C 1.744 176.317 174.600 -0.046 0.000 1.030 161 S CA 1.963 60.264 58.200 0.168 0.000 0.999 161 S CB -0.346 62.922 63.200 0.113 0.000 0.844 161 S HN 1.090 nan 8.310 nan 0.000 0.459 162 G N 0.202 108.894 108.800 -0.180 0.000 2.920 162 G HA2 0.405 4.364 3.960 -0.002 0.000 0.208 162 G HA3 0.405 4.364 3.960 -0.002 0.000 0.208 162 G C 0.607 174.855 174.900 -1.088 0.000 1.159 162 G CA 0.288 45.116 45.100 -0.454 0.000 0.784 162 G HN 0.619 nan 8.290 nan 0.000 0.535 163 G N -0.744 107.578 108.800 -0.797 0.000 2.489 163 G HA2 0.587 4.546 3.960 -0.002 0.000 0.271 163 G HA3 0.587 4.546 3.960 -0.002 0.000 0.271 163 G C 0.156 174.852 174.900 -0.340 0.000 1.427 163 G CA -0.003 44.675 45.100 -0.704 0.000 1.057 163 G HN 1.113 nan 8.290 nan 0.000 0.532 164 G N -3.498 105.207 108.800 -0.158 0.000 2.322 164 G HA2 0.588 4.546 3.960 -0.002 0.000 0.289 164 G HA3 0.588 4.546 3.960 -0.002 0.000 0.289 164 G C 0.327 175.188 174.900 -0.066 0.000 1.687 164 G CA 0.491 45.535 45.100 -0.092 0.000 0.944 164 G HN 2.270 nan 8.290 nan 0.000 0.718 165 G N 0.649 109.414 108.800 -0.059 0.000 2.595 165 G HA2 0.168 4.127 3.960 -0.002 0.000 0.297 165 G HA3 0.168 4.127 3.960 -0.002 0.000 0.297 165 G C 1.424 176.165 174.900 -0.265 0.000 1.181 165 G CA 1.636 46.697 45.100 -0.064 0.000 0.963 165 G HN 2.343 nan 8.290 nan 0.000 0.541 166 G N 0.505 108.972 108.800 -0.554 0.000 3.192 166 G HA2 0.486 4.445 3.960 -0.002 0.000 0.239 166 G HA3 0.486 4.445 3.960 -0.002 0.000 0.239 166 G C 0.618 175.277 174.900 -0.402 0.000 1.084 166 G CA 0.596 45.005 45.100 -1.151 0.000 0.784 166 G HN 0.746 nan 8.290 nan 0.000 0.540 167 R N 0.318 120.722 120.500 -0.160 0.000 2.346 167 R HA 0.600 4.939 4.340 -0.002 0.000 0.311 167 R C -0.283 176.070 176.300 0.087 0.000 0.983 167 R CA -0.496 55.633 56.100 0.048 0.000 0.880 167 R CB 1.836 32.275 30.300 0.230 0.000 1.100 167 R HN 0.065 nan 8.270 nan 0.000 0.453 168 G N 3.326 112.204 108.800 0.130 0.000 2.513 168 G HA2 0.674 4.632 3.960 -0.002 0.000 0.317 168 G HA3 0.674 4.632 3.960 -0.002 0.000 0.317 168 G C -0.560 174.342 174.900 0.003 0.000 1.277 168 G CA -0.870 44.279 45.100 0.082 0.000 0.955 168 G HN 0.604 nan 8.290 nan 0.000 0.484 169 M N 1.306 120.888 119.600 -0.031 0.000 2.426 169 M HA 0.689 5.168 4.480 -0.002 0.000 0.289 169 M C -1.255 175.016 176.300 -0.050 0.000 1.168 169 M CA -1.067 54.199 55.300 -0.056 0.000 0.933 169 M CB 2.451 35.015 32.600 -0.059 0.000 1.750 169 M HN 0.612 nan 8.290 nan 0.000 0.494 170 R N 1.136 121.594 120.500 -0.069 0.000 2.651 170 R HA 0.836 5.175 4.340 -0.002 0.000 0.278 170 R C -1.618 174.601 176.300 -0.134 0.000 1.010 170 R CA -1.074 54.973 56.100 -0.088 0.000 0.896 170 R CB 1.971 32.231 30.300 -0.066 0.000 1.211 170 R HN 0.533 nan 8.270 nan 0.000 0.456 171 V N 2.354 122.135 119.914 -0.222 0.000 2.614 171 V HA 0.224 4.343 4.120 -0.002 0.000 0.291 171 V C -0.015 175.979 176.094 -0.167 0.000 1.049 171 V CA -0.426 61.675 62.300 -0.333 0.000 1.038 171 V CB 1.360 32.802 31.823 -0.636 0.000 0.980 171 V HN 0.525 nan 8.190 nan 0.000 0.481 172 V N 6.210 126.078 119.914 -0.077 0.000 2.444 172 V HA 0.449 4.568 4.120 -0.002 0.000 0.294 172 V C 0.642 176.777 176.094 0.069 0.000 1.022 172 V CA -0.623 61.683 62.300 0.010 0.000 0.850 172 V CB 1.461 33.350 31.823 0.111 0.000 0.992 172 V HN 0.830 nan 8.190 nan 0.000 0.426 173 R N 2.572 123.029 120.500 -0.071 0.000 2.362 173 R HA 0.474 4.813 4.340 -0.002 0.000 0.227 173 R C 0.675 176.711 176.300 -0.440 0.000 0.905 173 R CA 0.331 56.365 56.100 -0.109 0.000 1.067 173 R CB 1.244 31.495 30.300 -0.081 0.000 1.078 173 R HN 0.831 nan 8.270 nan 0.000 0.516 174 G N -0.660 107.705 108.800 -0.726 0.000 2.576 174 G HA2 0.045 4.004 3.960 -0.002 0.000 0.290 174 G HA3 0.045 4.004 3.960 -0.002 0.000 0.290 174 G C -0.760 173.694 174.900 -0.743 0.000 1.442 174 G CA -0.585 43.915 45.100 -1.000 0.000 0.792 174 G HN -0.209 nan 8.290 nan 0.000 0.491 175 D N 0.263 120.373 120.400 -0.484 0.000 2.149 175 D HA -0.112 4.527 4.640 -0.002 0.000 0.198 175 D C 2.694 178.957 176.300 -0.063 0.000 0.990 175 D CA 1.695 55.645 54.000 -0.083 0.000 0.839 175 D CB -0.131 40.674 40.800 0.009 0.000 0.948 175 D HN 0.516 nan 8.370 nan 0.000 0.460 176 A N 0.544 123.301 122.820 -0.104 0.000 2.024 176 A HA -0.211 4.108 4.320 -0.002 0.000 0.220 176 A C 1.861 179.412 177.584 -0.055 0.000 1.164 176 A CA 1.570 53.566 52.037 -0.067 0.000 0.643 176 A CB -0.333 18.622 19.000 -0.075 0.000 0.806 176 A HN 0.259 nan 8.150 nan 0.000 0.451 177 E N -1.341 118.817 120.200 -0.070 0.000 2.460 177 E HA 0.144 4.493 4.350 -0.002 0.000 0.200 177 E C 1.591 178.182 176.600 -0.014 0.000 1.011 177 E CA -0.042 56.329 56.400 -0.048 0.000 0.912 177 E CB 0.017 29.676 29.700 -0.068 0.000 0.953 177 E HN 0.450 nan 8.360 nan 0.000 0.494 178 L N 1.450 122.681 121.223 0.013 0.000 1.970 178 L HA -0.179 4.160 4.340 -0.002 0.000 0.212 178 L C 2.252 179.141 176.870 0.032 0.000 1.071 178 L CA 2.183 57.057 54.840 0.057 0.000 0.751 178 L CB -0.614 41.517 42.059 0.120 0.000 0.889 178 L HN 0.127 nan 8.230 nan 0.000 0.432 179 A N -1.303 121.532 122.820 0.024 0.000 1.883 179 A HA -0.305 4.014 4.320 -0.002 0.000 0.217 179 A C 2.336 179.925 177.584 0.008 0.000 1.186 179 A CA 2.023 54.070 52.037 0.017 0.000 0.624 179 A CB -0.795 18.213 19.000 0.014 0.000 0.822 179 A HN 0.675 nan 8.150 nan 0.000 0.444 180 Q N -0.512 119.288 119.800 0.001 0.000 2.167 180 Q HA -0.107 4.232 4.340 -0.002 0.000 0.202 180 Q C 2.139 178.134 176.000 -0.007 0.000 0.970 180 Q CA 1.556 57.356 55.803 -0.005 0.000 0.855 180 Q CB -0.076 28.655 28.738 -0.011 0.000 0.911 180 Q HN 0.613 nan 8.270 nan 0.000 0.438 181 S N 0.442 116.138 115.700 -0.007 0.000 2.387 181 S HA -0.045 4.424 4.470 -0.002 0.000 0.226 181 S C 1.826 176.420 174.600 -0.009 0.000 1.026 181 S CA 0.736 58.928 58.200 -0.013 0.000 0.972 181 S CB -0.065 63.126 63.200 -0.015 0.000 0.814 181 S HN 0.355 nan 8.310 nan 0.000 0.477 182 I N 0.891 121.461 120.570 0.000 0.000 2.252 182 I HA -0.138 4.031 4.170 -0.002 0.000 0.245 182 I C 2.650 178.770 176.117 0.005 0.000 1.102 182 I CA 1.026 62.328 61.300 0.003 0.000 1.385 182 I CB -0.382 37.625 38.000 0.013 0.000 1.064 182 I HN 0.291 nan 8.210 nan 0.000 0.414 183 S N 0.793 116.496 115.700 0.005 0.000 2.368 183 S HA -0.192 4.277 4.470 -0.002 0.000 0.225 183 S C 2.148 176.749 174.600 0.001 0.000 1.030 183 S CA 1.428 59.632 58.200 0.005 0.000 0.999 183 S CB -0.140 63.062 63.200 0.003 0.000 0.844 183 S HN 0.285 nan 8.310 nan 0.000 0.459 184 M N 0.461 120.059 119.600 -0.004 0.000 2.200 184 M HA -0.059 4.420 4.480 -0.002 0.000 0.265 184 M C 2.259 178.555 176.300 -0.007 0.000 1.066 184 M CA 1.613 56.908 55.300 -0.009 0.000 1.127 184 M CB -0.813 31.779 32.600 -0.014 0.000 1.379 184 M HN 0.365 nan 8.290 nan 0.000 0.420 185 T N -0.111 114.440 114.554 -0.005 0.000 2.821 185 T HA -0.058 4.291 4.350 -0.002 0.000 0.267 185 T C 1.883 176.598 174.700 0.024 0.000 1.046 185 T CA 0.860 62.962 62.100 0.003 0.000 1.139 185 T CB -0.232 68.628 68.868 -0.013 0.000 0.871 185 T HN 0.343 nan 8.240 nan 0.000 0.454 186 R N 0.983 121.497 120.500 0.022 0.000 2.070 186 R HA -0.021 4.318 4.340 -0.002 0.000 0.233 186 R C 2.893 179.209 176.300 0.028 0.000 1.137 186 R CA 1.454 57.575 56.100 0.035 0.000 0.945 186 R CB -0.647 29.669 30.300 0.028 0.000 0.845 186 R HN 0.405 nan 8.270 nan 0.000 0.430 187 A N 1.365 124.191 122.820 0.010 0.000 1.883 187 A HA -0.222 4.097 4.320 -0.002 0.000 0.217 187 A C 1.955 179.526 177.584 -0.021 0.000 1.186 187 A CA 1.650 53.684 52.037 -0.004 0.000 0.624 187 A CB -0.446 18.549 19.000 -0.009 0.000 0.822 187 A HN 0.372 nan 8.150 nan 0.000 0.444 188 E N -0.425 119.760 120.200 -0.025 0.000 2.110 188 E HA -0.071 4.278 4.350 -0.002 0.000 0.193 188 E C 2.252 178.791 176.600 -0.103 0.000 0.988 188 E CA 0.931 57.294 56.400 -0.062 0.000 0.804 188 E CB -0.262 29.412 29.700 -0.044 0.000 0.745 188 E HN 0.633 nan 8.360 nan 0.000 0.458 189 A N 1.457 124.281 122.820 0.006 0.000 1.929 189 A HA -0.177 4.142 4.320 -0.002 0.000 0.216 189 A C 2.041 179.664 177.584 0.065 0.000 1.176 189 A CA 1.274 53.389 52.037 0.130 0.000 0.628 189 A CB -0.265 18.902 19.000 0.277 0.000 0.816 189 A HN 0.037 nan 8.150 nan 0.000 0.444 190 K N -0.215 120.205 120.400 0.032 0.000 2.057 190 K HA -0.083 4.236 4.320 -0.002 0.000 0.207 190 K C 2.131 178.711 176.600 -0.034 0.000 1.049 190 K CA 1.178 57.478 56.287 0.020 0.000 0.931 190 K CB -0.284 32.227 32.500 0.018 0.000 0.714 190 K HN 0.368 nan 8.250 nan 0.000 0.440 191 A N 0.727 123.498 122.820 -0.081 0.000 1.898 191 A HA -0.037 4.282 4.320 -0.002 0.000 0.216 191 A C 2.212 179.685 177.584 -0.185 0.000 1.181 191 A CA 1.759 53.731 52.037 -0.107 0.000 0.620 191 A CB -0.516 18.423 19.000 -0.101 0.000 0.819 191 A HN 0.460 nan 8.150 nan 0.000 0.442 192 A N -1.581 121.018 122.820 -0.368 0.000 1.911 192 A HA 0.333 4.652 4.320 -0.002 0.000 0.212 192 A C 1.533 178.761 177.584 -0.594 0.000 1.189 192 A CA 1.059 52.708 52.037 -0.648 0.000 0.639 192 A CB -0.300 18.001 19.000 -1.165 0.000 0.839 192 A HN 0.512 nan 8.150 nan 0.000 0.449 193 F N -0.971 118.988 119.950 0.014 0.000 2.706 193 F HA 0.252 4.779 4.527 0.001 0.000 0.313 193 F C 1.115 176.927 175.800 0.020 0.000 1.096 193 F CA 0.334 58.346 58.000 0.019 0.000 1.219 193 F CB 0.283 39.297 39.000 0.022 0.000 1.051 193 F HN 0.009 nan 8.300 nan 0.000 0.568 194 S N 1.573 117.340 115.700 0.111 0.000 3.477 194 S HA -0.277 4.192 4.470 -0.002 0.000 0.357 194 S C -0.261 174.404 174.600 0.108 0.000 1.083 194 S CA 0.939 59.189 58.200 0.083 0.000 1.042 194 S CB -1.504 61.734 63.200 0.064 0.000 0.911 194 S HN 0.579 nan 8.310 nan 0.000 0.490 195 N N 1.073 119.868 118.700 0.158 0.000 2.581 195 N HA 0.283 5.022 4.740 -0.002 0.000 0.279 195 N C -0.368 175.234 175.510 0.153 0.000 1.124 195 N CA -0.494 52.641 53.050 0.142 0.000 0.833 195 N CB 1.208 39.781 38.487 0.143 0.000 1.338 195 N HN 0.143 nan 8.380 nan 0.000 0.533 196 D N 2.861 123.322 120.400 0.103 0.000 2.328 196 D HA 0.011 4.650 4.640 -0.002 0.000 0.226 196 D C 0.505 176.857 176.300 0.088 0.000 1.066 196 D CA -0.128 53.927 54.000 0.091 0.000 0.861 196 D CB -0.163 40.673 40.800 0.059 0.000 0.912 196 D HN 0.538 nan 8.370 nan 0.000 0.521 197 M N 1.796 121.453 119.600 0.094 0.000 2.217 197 M HA 0.224 4.703 4.480 -0.002 0.000 0.352 197 M C -0.687 175.686 176.300 0.122 0.000 1.376 197 M CA -0.305 55.051 55.300 0.094 0.000 1.107 197 M CB 0.883 33.532 32.600 0.083 0.000 1.723 197 M HN -0.039 nan 8.290 nan 0.000 0.461 198 V N 3.620 123.606 119.914 0.120 0.000 2.962 198 V HA 0.801 4.920 4.120 -0.002 0.000 0.313 198 V C -1.376 174.831 176.094 0.188 0.000 1.099 198 V CA -0.830 61.539 62.300 0.115 0.000 0.971 198 V CB 1.495 33.336 31.823 0.031 0.000 1.028 198 V HN 0.936 nan 8.190 nan 0.000 0.430 199 Y N 1.117 121.429 120.300 0.021 0.000 2.634 199 Y HA 0.871 5.420 4.550 -0.001 0.000 0.340 199 Y C -0.602 175.311 175.900 0.022 0.000 1.058 199 Y CA -1.874 56.239 58.100 0.021 0.000 1.081 199 Y CB 2.126 40.599 38.460 0.022 0.000 1.295 199 Y HN 0.852 nan 8.280 nan 0.000 0.487 200 M N 1.627 121.307 119.600 0.133 0.000 2.456 200 M HA 0.487 4.966 4.480 -0.002 0.000 0.324 200 M C -1.624 174.742 176.300 0.110 0.000 1.124 200 M CA -0.239 55.081 55.300 0.034 0.000 0.959 200 M CB 2.044 34.658 32.600 0.025 0.000 1.692 200 M HN 0.958 nan 8.290 nan 0.000 0.444 201 E N 2.053 122.285 120.200 0.054 0.000 2.367 201 E HA 0.286 4.635 4.350 -0.002 0.000 0.273 201 E C -1.602 175.025 176.600 0.045 0.000 0.903 201 E CA -0.988 55.463 56.400 0.084 0.000 0.764 201 E CB 2.653 32.425 29.700 0.119 0.000 1.252 201 E HN 0.516 nan 8.360 nan 0.000 0.446 202 K N 1.856 122.266 120.400 0.017 0.000 2.447 202 K HA -0.027 4.292 4.320 -0.002 0.000 0.281 202 K C -1.049 175.573 176.600 0.037 0.000 1.031 202 K CA -0.005 56.281 56.287 -0.001 0.000 1.019 202 K CB 0.223 32.688 32.500 -0.057 0.000 0.918 202 K HN 0.405 nan 8.250 nan 0.000 0.476 203 Y N 5.564 125.841 120.300 -0.039 0.000 2.480 203 Y HA 0.195 4.745 4.550 -0.001 0.000 0.341 203 Y C -0.947 174.934 175.900 -0.031 0.000 1.031 203 Y CA -0.505 57.583 58.100 -0.020 0.000 1.295 203 Y CB 0.339 38.806 38.460 0.013 0.000 1.162 203 Y HN 0.503 nan 8.280 nan 0.000 0.523 204 L N 6.611 127.500 121.223 -0.557 0.000 2.278 204 L HA 0.167 4.506 4.340 -0.002 0.000 0.287 204 L C 1.182 177.628 176.870 -0.707 0.000 1.072 204 L CA 0.252 54.797 54.840 -0.491 0.000 0.819 204 L CB 1.207 43.067 42.059 -0.333 0.000 1.176 204 L HN 0.705 nan 8.230 nan 0.000 0.435 205 E N 2.238 122.206 120.200 -0.387 0.000 2.076 205 E HA -0.038 4.311 4.350 -0.002 0.000 0.190 205 E C 0.047 176.648 176.600 0.001 0.000 0.979 205 E CA 1.219 57.498 56.400 -0.201 0.000 0.807 205 E CB 0.246 29.929 29.700 -0.028 0.000 0.761 205 E HN 0.673 nan 8.360 nan 0.000 0.454 206 N N 0.548 119.241 118.700 -0.011 0.000 2.672 206 N HA 0.212 4.951 4.740 -0.002 0.000 0.295 206 N C -2.742 172.764 175.510 -0.007 0.000 1.924 206 N CA -0.932 52.160 53.050 0.070 0.000 0.851 206 N CB 1.770 40.312 38.487 0.092 0.000 1.281 206 N HN 0.102 nan 8.380 nan 0.000 0.494 207 P HA 0.325 nan 4.420 nan 0.000 0.281 207 P C -0.484 176.833 177.300 0.028 0.000 1.264 207 P CA -0.444 62.647 63.100 -0.016 0.000 0.824 207 P CB 1.572 33.264 31.700 -0.014 0.000 1.092 208 R N -0.533 120.044 120.500 0.130 0.000 2.573 208 R HA 0.346 4.685 4.340 -0.002 0.000 0.272 208 R C 0.378 176.846 176.300 0.281 0.000 1.009 208 R CA -0.567 55.649 56.100 0.193 0.000 1.059 208 R CB 0.618 31.072 30.300 0.257 0.000 1.112 208 R HN 0.617 nan 8.270 nan 0.000 0.517 209 H N 1.887 121.034 119.070 0.128 0.000 2.690 209 H HA 0.298 4.853 4.556 -0.001 0.000 0.280 209 H C -1.218 174.212 175.328 0.170 0.000 1.138 209 H CA -0.633 55.500 56.048 0.141 0.000 1.241 209 H CB 0.588 30.397 29.762 0.079 0.000 1.394 209 H HN 0.125 nan 8.280 nan 0.000 0.489 210 V N 6.258 126.329 119.914 0.262 0.000 2.448 210 V HA 0.194 4.313 4.120 -0.002 0.000 0.295 210 V C -0.293 175.954 176.094 0.254 0.000 1.025 210 V CA -0.689 61.729 62.300 0.196 0.000 0.859 210 V CB 1.611 33.591 31.823 0.261 0.000 0.988 210 V HN 0.811 nan 8.190 nan 0.000 0.431 211 E N 4.420 124.686 120.200 0.110 0.000 2.288 211 E HA 0.749 5.098 4.350 -0.002 0.000 0.268 211 E C -1.658 175.043 176.600 0.169 0.000 0.885 211 E CA -1.028 55.471 56.400 0.164 0.000 0.767 211 E CB 2.643 32.335 29.700 -0.013 0.000 1.220 211 E HN 0.394 nan 8.360 nan 0.000 0.427 212 I N 2.225 122.955 120.570 0.268 0.000 2.339 212 I HA 0.104 4.273 4.170 -0.002 0.000 0.290 212 I C -0.287 175.969 176.117 0.230 0.000 0.994 212 I CA -0.478 60.948 61.300 0.209 0.000 1.191 212 I CB 1.627 39.729 38.000 0.171 0.000 1.343 212 I HN 0.541 nan 8.210 nan 0.000 0.458 213 Q N 6.383 126.280 119.800 0.163 0.000 2.296 213 Q HA 0.538 4.877 4.340 -0.002 0.000 0.262 213 Q C -0.874 175.230 176.000 0.174 0.000 0.981 213 Q CA -0.260 55.633 55.803 0.149 0.000 0.905 213 Q CB 1.069 29.871 28.738 0.107 0.000 1.186 213 Q HN 0.537 nan 8.270 nan 0.000 0.399 214 V N 2.044 122.066 119.914 0.179 0.000 2.960 214 V HA 0.774 4.893 4.120 -0.002 0.000 0.315 214 V C -0.968 175.212 176.094 0.143 0.000 1.087 214 V CA -1.033 61.372 62.300 0.175 0.000 0.982 214 V CB 1.933 33.899 31.823 0.239 0.000 1.039 214 V HN 0.763 nan 8.190 nan 0.000 0.437 215 L N 2.313 123.614 121.223 0.130 0.000 2.431 215 L HA 0.934 5.273 4.340 -0.002 0.000 0.266 215 L C -0.296 176.658 176.870 0.140 0.000 0.978 215 L CA -0.615 54.302 54.840 0.128 0.000 0.822 215 L CB 2.146 44.247 42.059 0.070 0.000 1.310 215 L HN 1.106 nan 8.230 nan 0.000 0.409 216 A N 1.656 124.579 122.820 0.171 0.000 2.427 216 A HA 0.697 5.016 4.320 -0.002 0.000 0.298 216 A C -1.426 176.204 177.584 0.077 0.000 1.036 216 A CA -0.661 51.463 52.037 0.145 0.000 0.701 216 A CB 1.532 20.678 19.000 0.243 0.000 1.250 216 A HN 0.715 nan 8.150 nan 0.000 0.412 217 D N 0.773 121.199 120.400 0.044 0.000 2.564 217 D HA 0.513 5.152 4.640 -0.002 0.000 0.273 217 D C 0.990 177.293 176.300 0.005 0.000 1.192 217 D CA 0.110 54.119 54.000 0.015 0.000 1.080 217 D CB 0.511 41.316 40.800 0.009 0.000 1.160 217 D HN 0.450 nan 8.370 nan 0.000 0.607 218 G N -1.740 107.057 108.800 -0.006 0.000 3.233 218 G HA2 0.021 3.980 3.960 -0.002 0.000 0.227 218 G HA3 0.021 3.980 3.960 -0.002 0.000 0.227 218 G C 0.494 175.391 174.900 -0.005 0.000 1.175 218 G CA -0.117 44.977 45.100 -0.010 0.000 0.781 218 G HN 0.371 nan 8.290 nan 0.000 0.542 219 Q N -0.848 118.952 119.800 0.001 0.000 2.135 219 Q HA 0.364 4.703 4.340 -0.002 0.000 0.222 219 Q C 1.405 177.408 176.000 0.005 0.000 0.808 219 Q CA 0.364 56.167 55.803 0.001 0.000 1.049 219 Q CB 1.171 29.908 28.738 -0.001 0.000 1.168 219 Q HN 0.360 nan 8.270 nan 0.000 0.483 220 G N 0.555 109.361 108.800 0.011 0.000 2.194 220 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.236 220 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.236 220 G C -0.144 174.768 174.900 0.020 0.000 0.987 220 G CA -0.456 44.653 45.100 0.015 0.000 0.635 220 G HN 0.279 nan 8.290 nan 0.000 0.520 221 N N 1.378 120.089 118.700 0.019 0.000 2.488 221 N HA 0.589 5.328 4.740 -0.002 0.000 0.274 221 N C 0.018 175.551 175.510 0.038 0.000 1.111 221 N CA 0.909 53.970 53.050 0.019 0.000 0.974 221 N CB 1.592 40.084 38.487 0.008 0.000 1.089 221 N HN 0.961 nan 8.380 nan 0.000 0.465 222 A N 2.605 125.449 122.820 0.039 0.000 2.375 222 A HA 0.639 4.958 4.320 -0.002 0.000 0.295 222 A C -0.256 177.357 177.584 0.048 0.000 1.066 222 A CA -0.804 51.272 52.037 0.065 0.000 0.722 222 A CB 0.639 19.690 19.000 0.084 0.000 1.206 222 A HN 0.703 nan 8.150 nan 0.000 0.435 223 I N -0.259 120.337 120.570 0.044 0.000 2.785 223 I HA 0.872 5.041 4.170 -0.002 0.000 0.302 223 I C -0.815 175.331 176.117 0.049 0.000 1.069 223 I CA -1.233 60.061 61.300 -0.010 0.000 1.045 223 I CB 2.030 39.972 38.000 -0.096 0.000 1.236 223 I HN 0.698 nan 8.210 nan 0.000 0.429 224 Y N 3.120 123.400 120.300 -0.033 0.000 2.387 224 Y HA 0.786 5.334 4.550 -0.002 0.000 0.336 224 Y C -1.143 174.740 175.900 -0.028 0.000 1.067 224 Y CA -1.547 56.534 58.100 -0.031 0.000 1.114 224 Y CB 1.335 39.747 38.460 -0.079 0.000 1.208 224 Y HN 0.482 nan 8.280 nan 0.000 0.458 225 L N 4.960 126.217 121.223 0.056 0.000 2.825 225 L HA 0.677 5.016 4.340 -0.002 0.000 0.236 225 L C 0.538 177.449 176.870 0.068 0.000 1.301 225 L CA 0.308 55.142 54.840 -0.010 0.000 0.977 225 L CB -0.202 41.855 42.059 -0.003 0.000 1.300 225 L HN 1.151 nan 8.230 nan 0.000 0.486 226 A N 0.438 123.353 122.820 0.158 0.000 6.219 226 A HA -0.098 4.221 4.320 -0.002 0.000 0.263 226 A C 0.318 177.952 177.584 0.083 0.000 2.100 226 A CA 1.083 53.199 52.037 0.132 0.000 0.709 226 A CB -0.615 18.421 19.000 0.061 0.000 1.081 226 A HN 0.597 nan 8.150 nan 0.000 0.372 227 E N 0.522 120.742 120.200 0.032 0.000 2.339 227 E HA 0.805 5.154 4.350 -0.002 0.000 0.262 227 E C -0.596 176.006 176.600 0.002 0.000 0.934 227 E CA -0.881 55.530 56.400 0.017 0.000 0.802 227 E CB 1.318 31.011 29.700 -0.012 0.000 1.275 227 E HN 0.771 nan 8.360 nan 0.000 0.427 228 R N 0.539 121.042 120.500 0.005 0.000 2.628 228 R HA 0.345 4.684 4.340 -0.002 0.000 0.288 228 R C -1.029 175.261 176.300 -0.016 0.000 0.980 228 R CA -0.872 55.219 56.100 -0.014 0.000 0.891 228 R CB 1.601 31.892 30.300 -0.016 0.000 1.188 228 R HN 0.517 nan 8.270 nan 0.000 0.450 229 D N 1.549 121.948 120.400 -0.001 0.000 2.232 229 D HA 0.192 4.831 4.640 -0.002 0.000 0.242 229 D C -0.302 176.018 176.300 0.035 0.000 1.093 229 D CA -0.336 53.679 54.000 0.025 0.000 0.845 229 D CB 1.296 42.125 40.800 0.049 0.000 1.124 229 D HN 0.556 nan 8.370 nan 0.000 0.467 230 C N 2.595 121.907 119.300 0.021 0.000 2.969 230 C HA 0.178 4.637 4.460 -0.002 0.000 0.260 230 C C 1.954 177.036 174.990 0.154 0.000 1.618 230 C CA -0.413 58.635 59.018 0.049 0.000 1.774 230 C CB -1.004 26.697 27.740 -0.065 0.000 3.063 230 C HN 0.549 nan 8.230 nan 0.000 0.506 231 S N 0.952 116.745 115.700 0.155 0.000 2.428 231 S HA 0.025 4.494 4.470 -0.002 0.000 0.230 231 S C 1.080 175.750 174.600 0.117 0.000 1.014 231 S CA 0.915 59.203 58.200 0.146 0.000 0.957 231 S CB -0.151 63.127 63.200 0.131 0.000 0.784 231 S HN 0.545 nan 8.310 nan 0.000 0.499 232 M N 3.329 123.008 119.600 0.132 0.000 2.760 232 M HA 0.156 4.635 4.480 -0.002 0.000 0.314 232 M C -0.050 176.288 176.300 0.064 0.000 1.582 232 M CA 0.483 55.851 55.300 0.113 0.000 1.484 232 M CB -1.292 31.372 32.600 0.106 0.000 1.621 232 M HN 0.377 nan 8.290 nan 0.000 0.470 233 Q N 1.687 121.509 119.800 0.036 0.000 2.501 233 Q HA 0.777 5.116 4.340 -0.002 0.000 0.288 233 Q C -1.058 174.909 176.000 -0.056 0.000 1.051 233 Q CA -0.993 54.806 55.803 -0.007 0.000 0.788 233 Q CB 2.361 31.096 28.738 -0.005 0.000 1.469 233 Q HN 0.494 nan 8.270 nan 0.000 0.416 234 R N 0.723 121.168 120.500 -0.091 0.000 2.510 234 R HA 0.488 4.827 4.340 -0.002 0.000 0.294 234 R C -0.959 175.265 176.300 -0.126 0.000 1.056 234 R CA -0.471 55.542 56.100 -0.145 0.000 0.918 234 R CB 0.816 30.969 30.300 -0.245 0.000 1.187 234 R HN 0.827 nan 8.270 nan 0.000 0.437 235 R N 4.366 124.786 120.500 -0.134 0.000 3.264 235 R HA -0.188 4.151 4.340 -0.002 0.000 0.251 235 R C -0.623 175.706 176.300 0.048 0.000 0.971 235 R CA 1.177 57.243 56.100 -0.058 0.000 0.658 235 R CB -1.856 28.444 30.300 0.001 0.000 1.095 235 R HN 0.948 nan 8.270 nan 0.000 0.443 236 H N -3.292 115.769 119.070 -0.015 0.000 2.899 236 H HA -0.183 4.371 4.556 -0.003 0.000 0.282 236 H C -0.165 175.160 175.328 -0.006 0.000 1.198 236 H CA 1.373 57.413 56.048 -0.013 0.000 1.140 236 H CB -0.883 28.874 29.762 -0.009 0.000 1.317 236 H HN 0.526 nan 8.280 nan 0.000 0.375 237 Q N 1.177 121.003 119.800 0.043 0.000 2.363 237 Q HA 0.353 4.692 4.340 -0.002 0.000 0.265 237 Q C -0.531 175.478 176.000 0.014 0.000 1.032 237 Q CA -0.566 55.254 55.803 0.029 0.000 0.746 237 Q CB 1.026 29.772 28.738 0.013 0.000 1.237 237 Q HN 0.176 nan 8.270 nan 0.000 0.475 238 K N 1.470 121.888 120.400 0.030 0.000 2.485 238 K HA 0.077 4.396 4.320 -0.002 0.000 0.277 238 K C 0.087 176.700 176.600 0.020 0.000 0.990 238 K CA 0.022 56.330 56.287 0.035 0.000 0.994 238 K CB 0.899 33.423 32.500 0.040 0.000 0.906 238 K HN 0.414 nan 8.250 nan 0.000 0.488 239 V N 1.991 121.920 119.914 0.024 0.000 2.948 239 V HA 0.047 4.166 4.120 -0.002 0.000 0.234 239 V C -0.051 176.055 176.094 0.020 0.000 1.205 239 V CA 0.153 62.464 62.300 0.019 0.000 1.234 239 V CB 1.071 32.898 31.823 0.007 0.000 1.020 239 V HN 0.442 nan 8.190 nan 0.000 0.491 240 V N 1.224 121.155 119.914 0.027 0.000 2.604 240 V HA 0.619 4.738 4.120 -0.002 0.000 0.305 240 V C -1.091 175.051 176.094 0.081 0.000 1.043 240 V CA -0.536 61.789 62.300 0.042 0.000 0.888 240 V CB 1.859 33.683 31.823 0.002 0.000 0.995 240 V HN 0.489 nan 8.190 nan 0.000 0.429 241 E N 2.552 122.800 120.200 0.081 0.000 2.312 241 E HA 0.737 5.086 4.350 -0.002 0.000 0.267 241 E C -1.035 175.621 176.600 0.093 0.000 0.894 241 E CA -0.834 55.610 56.400 0.073 0.000 0.773 241 E CB 2.550 32.266 29.700 0.027 0.000 1.241 241 E HN 0.883 nan 8.360 nan 0.000 0.432 242 E N 0.232 120.479 120.200 0.077 0.000 2.390 242 E HA 0.836 5.185 4.350 -0.002 0.000 0.277 242 E C -1.641 174.925 176.600 -0.056 0.000 0.939 242 E CA -1.428 55.007 56.400 0.058 0.000 0.769 242 E CB 1.855 31.668 29.700 0.189 0.000 1.251 242 E HN 0.449 nan 8.360 nan 0.000 0.450 243 A N 2.408 125.096 122.820 -0.220 0.000 2.455 243 A HA 0.697 5.016 4.320 -0.002 0.000 0.300 243 A C -2.774 174.442 177.584 -0.613 0.000 1.040 243 A CA -1.563 50.312 52.037 -0.270 0.000 0.697 243 A CB 1.591 20.520 19.000 -0.120 0.000 1.265 243 A HN 0.537 nan 8.150 nan 0.000 0.407 244 P HA 0.432 nan 4.420 nan 0.000 0.279 244 P C -0.061 177.181 177.300 -0.096 0.000 1.282 244 P CA -0.192 62.808 63.100 -0.167 0.000 0.788 244 P CB 0.806 32.467 31.700 -0.065 0.000 1.139 245 A N 0.929 123.725 122.820 -0.040 0.000 2.454 245 A HA 0.400 4.719 4.320 -0.002 0.000 0.260 245 A C -2.095 175.487 177.584 -0.003 0.000 1.106 245 A CA -1.319 50.707 52.037 -0.018 0.000 0.780 245 A CB -1.469 17.491 19.000 -0.066 0.000 1.044 245 A HN 0.355 nan 8.150 nan 0.000 0.498 246 P HA 0.205 nan 4.420 nan 0.000 0.262 246 P C 1.144 178.422 177.300 -0.036 0.000 1.182 246 P CA 1.921 65.012 63.100 -0.016 0.000 0.761 246 P CB 0.630 32.290 31.700 -0.067 0.000 0.795 247 G N 2.937 111.714 108.800 -0.038 0.000 2.217 247 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.246 247 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.246 247 G C 0.163 175.045 174.900 -0.029 0.000 0.990 247 G CA -0.477 44.611 45.100 -0.020 0.000 0.627 247 G HN 0.489 nan 8.290 nan 0.000 0.522 248 I N 3.484 124.012 120.570 -0.071 0.000 2.379 248 I HA 0.269 4.438 4.170 -0.002 0.000 0.290 248 I C 1.450 177.553 176.117 -0.023 0.000 1.063 248 I CA 0.418 61.667 61.300 -0.085 0.000 1.351 248 I CB -0.087 37.839 38.000 -0.124 0.000 1.410 248 I HN 0.364 nan 8.210 nan 0.000 0.505 249 T N 4.576 119.128 114.554 -0.004 0.000 2.868 249 T HA 0.246 4.595 4.350 -0.002 0.000 0.292 249 T C -1.657 173.056 174.700 0.022 0.000 1.028 249 T CA -1.449 60.656 62.100 0.009 0.000 1.059 249 T CB 1.123 69.996 68.868 0.009 0.000 0.991 249 T HN 0.299 nan 8.240 nan 0.000 0.531 250 P HA -0.183 nan 4.420 nan 0.000 0.217 250 P C 1.680 179.010 177.300 0.049 0.000 1.151 250 P CA 1.198 64.325 63.100 0.045 0.000 0.849 250 P CB 0.048 31.775 31.700 0.046 0.000 0.787 251 E N -0.393 119.830 120.200 0.039 0.000 2.152 251 E HA -0.099 4.250 4.350 -0.002 0.000 0.192 251 E C 2.115 178.747 176.600 0.053 0.000 0.983 251 E CA 0.859 57.284 56.400 0.043 0.000 0.818 251 E CB -1.264 28.452 29.700 0.027 0.000 0.758 251 E HN 0.287 nan 8.360 nan 0.000 0.467 252 L N 0.683 121.933 121.223 0.046 0.000 2.093 252 L HA -0.073 4.266 4.340 -0.002 0.000 0.208 252 L C 3.100 180.015 176.870 0.075 0.000 1.085 252 L CA 1.101 55.993 54.840 0.087 0.000 0.755 252 L CB -0.265 41.858 42.059 0.106 0.000 0.904 252 L HN 0.113 nan 8.230 nan 0.000 0.435 253 R N 0.628 121.142 120.500 0.023 0.000 2.080 253 R HA -0.216 4.123 4.340 -0.002 0.000 0.236 253 R C 2.505 178.716 176.300 -0.147 0.000 1.137 253 R CA 2.017 58.092 56.100 -0.041 0.000 0.943 253 R CB -0.167 30.154 30.300 0.035 0.000 0.846 253 R HN 0.390 nan 8.270 nan 0.000 0.431 254 R N -1.183 119.288 120.500 -0.048 0.000 2.115 254 R HA -0.172 4.167 4.340 -0.002 0.000 0.230 254 R C 2.215 178.384 176.300 -0.219 0.000 1.111 254 R CA 1.466 57.498 56.100 -0.114 0.000 0.976 254 R CB -1.080 29.264 30.300 0.074 0.000 0.870 254 R HN 0.322 nan 8.270 nan 0.000 0.445 255 Y N 1.823 121.997 120.300 -0.209 0.000 2.070 255 Y HA -0.263 4.286 4.550 -0.002 0.000 0.280 255 Y C 2.194 177.896 175.900 -0.330 0.000 1.148 255 Y CA 1.882 59.861 58.100 -0.203 0.000 1.125 255 Y CB -0.251 38.143 38.460 -0.110 0.000 0.975 255 Y HN 0.042 nan 8.280 nan 0.000 0.492 256 I N 0.626 121.031 120.570 -0.275 0.000 2.353 256 I HA -0.057 4.112 4.170 -0.002 0.000 0.248 256 I C 2.477 178.162 176.117 -0.719 0.000 1.119 256 I CA 1.690 62.627 61.300 -0.606 0.000 1.417 256 I CB -1.090 36.254 38.000 -1.093 0.000 1.078 256 I HN 0.365 nan 8.210 nan 0.000 0.421 257 G N -0.289 107.994 108.800 -0.862 0.000 2.459 257 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.217 257 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.217 257 G C 1.570 175.772 174.900 -1.163 0.000 1.183 257 G CA 0.942 45.200 45.100 -1.404 0.000 0.776 257 G HN 0.477 nan 8.290 nan 0.000 0.552 258 E N -0.029 119.637 120.200 -0.890 0.000 2.118 258 E HA -0.120 4.229 4.350 -0.002 0.000 0.195 258 E C 2.744 179.130 176.600 -0.355 0.000 0.992 258 E CA 0.669 56.839 56.400 -0.384 0.000 0.804 258 E CB -0.084 29.469 29.700 -0.245 0.000 0.741 258 E HN 0.322 nan 8.360 nan 0.000 0.458 259 R N -0.138 120.080 120.500 -0.469 0.000 2.092 259 R HA -0.098 4.241 4.340 -0.002 0.000 0.231 259 R C 2.422 178.459 176.300 -0.440 0.000 1.119 259 R CA 1.357 57.204 56.100 -0.422 0.000 0.970 259 R CB -0.256 29.761 30.300 -0.471 0.000 0.864 259 R HN 0.249 nan 8.270 nan 0.000 0.440 260 C N -0.344 118.611 119.300 -0.575 0.000 2.446 260 C HA 0.010 4.469 4.460 -0.002 0.000 0.277 260 C C 2.849 177.536 174.990 -0.506 0.000 1.275 260 C CA 0.595 59.070 59.018 -0.905 0.000 1.727 260 C CB -0.925 26.190 27.740 -1.042 0.000 2.010 260 C HN 0.590 nan 8.230 nan 0.000 0.486 261 A N 0.598 123.274 122.820 -0.239 0.000 1.940 261 A HA -0.245 4.074 4.320 -0.002 0.000 0.219 261 A C 2.258 179.809 177.584 -0.055 0.000 1.176 261 A CA 2.077 54.086 52.037 -0.048 0.000 0.631 261 A CB -0.585 18.457 19.000 0.070 0.000 0.814 261 A HN 0.690 nan 8.150 nan 0.000 0.446 262 K N -0.370 119.962 120.400 -0.113 0.000 2.057 262 K HA -0.056 4.263 4.320 -0.002 0.000 0.206 262 K C 2.208 178.768 176.600 -0.068 0.000 1.050 262 K CA 1.121 57.357 56.287 -0.085 0.000 0.935 262 K CB -0.352 32.079 32.500 -0.116 0.000 0.715 262 K HN 0.347 nan 8.250 nan 0.000 0.439 263 A N 1.177 123.929 122.820 -0.113 0.000 1.917 263 A HA -0.227 4.092 4.320 -0.002 0.000 0.219 263 A C 2.471 180.090 177.584 0.058 0.000 1.182 263 A CA 1.905 53.913 52.037 -0.049 0.000 0.633 263 A CB -1.173 17.772 19.000 -0.092 0.000 0.819 263 A HN 0.587 nan 8.150 nan 0.000 0.448 264 C N -1.360 117.999 119.300 0.099 0.000 2.413 264 C HA -0.085 4.374 4.460 -0.002 0.000 0.276 264 C C 2.741 177.814 174.990 0.138 0.000 1.248 264 C CA 1.104 60.224 59.018 0.170 0.000 1.742 264 C CB -1.384 26.466 27.740 0.182 0.000 2.017 264 C HN 0.478 nan 8.230 nan 0.000 0.481 265 V N 1.123 121.082 119.914 0.075 0.000 2.295 265 V HA -0.201 3.918 4.120 -0.002 0.000 0.246 265 V C 2.113 178.232 176.094 0.041 0.000 1.049 265 V CA 2.351 64.681 62.300 0.052 0.000 1.024 265 V CB -0.788 31.049 31.823 0.024 0.000 0.648 265 V HN 0.424 nan 8.190 nan 0.000 0.447 266 D N 0.417 120.833 120.400 0.026 0.000 2.133 266 D HA -0.166 4.473 4.640 -0.002 0.000 0.195 266 D C 1.840 178.157 176.300 0.029 0.000 0.997 266 D CA 2.005 56.014 54.000 0.015 0.000 0.840 266 D CB -0.248 40.550 40.800 -0.004 0.000 0.947 266 D HN 0.676 nan 8.370 nan 0.000 0.452 267 I N -3.929 116.675 120.570 0.055 0.000 3.793 267 I HA 0.306 4.475 4.170 -0.002 0.000 0.315 267 I C 1.006 177.171 176.117 0.080 0.000 1.275 267 I CA 0.397 61.737 61.300 0.067 0.000 1.214 267 I CB -0.092 37.962 38.000 0.090 0.000 1.018 267 I HN -0.005 nan 8.210 nan 0.000 0.439 268 G N 1.889 110.739 108.800 0.083 0.000 2.350 268 G HA2 -0.353 3.606 3.960 -0.002 0.000 0.298 268 G HA3 -0.353 3.606 3.960 -0.002 0.000 0.298 268 G C -0.119 174.834 174.900 0.089 0.000 1.037 268 G CA 0.270 45.411 45.100 0.069 0.000 1.074 268 G HN 0.669 nan 8.290 nan 0.000 0.511 269 Y N 0.272 120.588 120.300 0.028 0.000 2.397 269 Y HA 0.509 5.057 4.550 -0.002 0.000 0.335 269 Y C 0.924 176.841 175.900 0.028 0.000 1.213 269 Y CA 0.029 58.148 58.100 0.031 0.000 1.391 269 Y CB 0.623 39.116 38.460 0.055 0.000 1.293 269 Y HN 0.456 nan 8.280 nan 0.000 0.557 270 R N 3.550 123.685 120.500 -0.610 0.000 2.574 270 R HA 0.562 4.901 4.340 -0.002 0.000 0.288 270 R C -0.437 175.605 176.300 -0.429 0.000 1.004 270 R CA 0.217 56.116 56.100 -0.335 0.000 0.895 270 R CB 1.291 31.456 30.300 -0.224 0.000 1.191 270 R HN 1.025 nan 8.270 nan 0.000 0.444 271 G N 1.786 110.528 108.800 -0.097 0.000 2.500 271 G HA2 0.032 3.991 3.960 -0.002 0.000 0.209 271 G HA3 0.032 3.991 3.960 -0.002 0.000 0.209 271 G C -0.936 174.073 174.900 0.181 0.000 1.283 271 G CA -0.424 44.671 45.100 -0.008 0.000 0.960 271 G HN 0.855 nan 8.290 nan 0.000 0.528 272 A N -0.646 122.263 122.820 0.148 0.000 2.332 272 A HA 0.960 5.279 4.320 -0.002 0.000 0.258 272 A C 0.902 178.661 177.584 0.291 0.000 1.087 272 A CA 1.134 53.280 52.037 0.182 0.000 0.802 272 A CB 0.941 19.994 19.000 0.089 0.000 1.042 272 A HN 2.637 nan 8.150 nan 0.000 0.489 273 G N -0.813 108.091 108.800 0.172 0.000 2.632 273 G HA2 0.554 4.513 3.960 -0.002 0.000 0.292 273 G HA3 0.554 4.513 3.960 -0.002 0.000 0.292 273 G C -1.154 173.723 174.900 -0.038 0.000 1.465 273 G CA -0.334 44.778 45.100 0.021 0.000 0.824 273 G HN 0.835 nan 8.290 nan 0.000 0.509 274 T N 0.836 115.321 114.554 -0.114 0.000 2.841 274 T HA 0.507 4.856 4.350 -0.002 0.000 0.285 274 T C -1.098 173.510 174.700 -0.152 0.000 0.991 274 T CA -0.226 61.854 62.100 -0.034 0.000 0.966 274 T CB 1.067 69.940 68.868 0.008 0.000 0.962 274 T HN 0.295 nan 8.240 nan 0.000 0.438 275 F N 2.441 122.392 119.950 0.001 0.000 2.390 275 F HA 0.289 4.815 4.527 -0.001 0.000 0.361 275 F C 1.179 176.871 175.800 -0.179 0.000 1.124 275 F CA -0.708 57.277 58.000 -0.026 0.000 1.149 275 F CB 0.602 39.636 39.000 0.057 0.000 1.160 275 F HN 0.442 nan 8.300 nan 0.000 0.501 276 E N 4.016 124.088 120.200 -0.214 0.000 2.229 276 E HA 0.343 4.692 4.350 -0.002 0.000 0.283 276 E C -1.080 175.309 176.600 -0.352 0.000 1.030 276 E CA -0.250 56.056 56.400 -0.156 0.000 0.836 276 E CB 1.047 30.713 29.700 -0.055 0.000 1.068 276 E HN 0.356 nan 8.360 nan 0.000 0.401 277 F N 1.873 121.965 119.950 0.236 0.000 2.561 277 F HA 0.387 4.913 4.527 -0.002 0.000 0.321 277 F C -0.054 175.988 175.800 0.402 0.000 1.065 277 F CA -0.979 57.224 58.000 0.339 0.000 0.934 277 F CB 1.127 40.417 39.000 0.484 0.000 1.215 277 F HN 0.162 nan 8.300 nan 0.000 0.471 278 L N 2.575 124.143 121.223 0.575 0.000 2.312 278 L HA 0.388 4.727 4.340 -0.002 0.000 0.281 278 L C -1.023 176.177 176.870 0.551 0.000 1.070 278 L CA -0.473 54.643 54.840 0.460 0.000 0.805 278 L CB 1.143 43.371 42.059 0.281 0.000 1.174 278 L HN 0.533 nan 8.230 nan 0.000 0.434 279 F N 3.369 123.442 119.950 0.205 0.000 2.449 279 F HA 0.497 5.023 4.527 -0.002 0.000 0.342 279 F C -0.236 175.561 175.800 -0.005 0.000 1.127 279 F CA -0.197 57.786 58.000 -0.028 0.000 0.975 279 F CB 1.159 40.042 39.000 -0.195 0.000 1.146 279 F HN 0.487 nan 8.300 nan 0.000 0.444 280 E N 4.834 124.739 120.200 -0.492 0.000 2.335 280 E HA 0.212 4.561 4.350 -0.002 0.000 0.280 280 E C -0.802 175.540 176.600 -0.430 0.000 0.918 280 E CA -0.650 55.539 56.400 -0.352 0.000 0.765 280 E CB 1.140 30.793 29.700 -0.079 0.000 1.218 280 E HN 0.729 nan 8.360 nan 0.000 0.425 281 N N 2.384 120.859 118.700 -0.374 0.000 2.721 281 N HA -0.239 4.500 4.740 -0.002 0.000 0.249 281 N C 0.525 175.799 175.510 -0.393 0.000 1.072 281 N CA 1.593 54.472 53.050 -0.286 0.000 0.710 281 N CB -1.258 37.144 38.487 -0.143 0.000 0.993 281 N HN 0.976 nan 8.380 nan 0.000 0.547 282 G N -1.192 107.180 108.800 -0.714 0.000 2.155 282 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.257 282 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.257 282 G C -0.278 174.274 174.900 -0.581 0.000 0.983 282 G CA 0.716 45.452 45.100 -0.607 0.000 0.676 282 G HN 0.502 nan 8.290 nan 0.000 0.528 283 E N -0.711 119.031 120.200 -0.763 0.000 2.199 283 E HA 0.589 4.938 4.350 -0.002 0.000 0.269 283 E C -0.618 175.595 176.600 -0.645 0.000 0.899 283 E CA -0.770 55.286 56.400 -0.573 0.000 0.772 283 E CB 1.319 30.727 29.700 -0.487 0.000 1.155 283 E HN 0.153 nan 8.360 nan 0.000 0.408 284 F N 1.669 121.433 119.950 -0.310 0.000 2.394 284 F HA 0.309 4.835 4.527 -0.002 0.000 0.340 284 F C -0.220 175.396 175.800 -0.306 0.000 1.105 284 F CA -0.451 57.456 58.000 -0.155 0.000 1.124 284 F CB 0.786 39.618 39.000 -0.280 0.000 1.145 284 F HN 0.322 nan 8.300 nan 0.000 0.505 285 Y N 3.370 124.040 120.300 0.616 0.000 2.322 285 Y HA 0.247 4.796 4.550 -0.001 0.000 0.324 285 Y C -0.451 175.841 175.900 0.653 0.000 1.027 285 Y CA -1.279 57.140 58.100 0.531 0.000 1.179 285 Y CB 1.069 39.704 38.460 0.291 0.000 1.136 285 Y HN 0.466 nan 8.280 nan 0.000 0.449 286 F N 5.551 125.853 119.950 0.587 0.000 2.572 286 F HA 0.214 4.741 4.527 -0.001 0.000 0.370 286 F C 0.915 176.780 175.800 0.109 0.000 1.103 286 F CA 0.124 58.174 58.000 0.084 0.000 1.286 286 F CB 0.653 39.660 39.000 0.012 0.000 1.105 286 F HN 0.579 nan 8.300 nan 0.000 0.583 287 I N 0.708 120.849 120.570 -0.715 0.000 3.971 287 I HA 0.377 4.546 4.170 -0.002 0.000 0.303 287 I C -0.728 174.945 176.117 -0.739 0.000 1.233 287 I CA -0.092 60.931 61.300 -0.462 0.000 1.346 287 I CB 0.208 38.111 38.000 -0.161 0.000 1.273 287 I HN 0.584 nan 8.210 nan 0.000 0.448 288 E N 1.387 120.847 120.200 -1.232 0.000 2.409 288 E HA 0.437 4.786 4.350 -0.002 0.000 0.280 288 E C -1.414 174.824 176.600 -0.602 0.000 1.079 288 E CA -0.904 55.045 56.400 -0.751 0.000 0.840 288 E CB 1.846 31.378 29.700 -0.280 0.000 1.309 288 E HN 0.168 nan 8.360 nan 0.000 0.447 289 M N 2.198 121.709 119.600 -0.147 0.000 2.311 289 M HA 0.421 4.900 4.480 -0.002 0.000 0.325 289 M C -1.687 174.532 176.300 -0.135 0.000 1.061 289 M CA -0.734 54.466 55.300 -0.166 0.000 0.957 289 M CB 1.549 33.997 32.600 -0.253 0.000 1.646 289 M HN 0.495 nan 8.290 nan 0.000 0.434 290 N N 3.169 121.789 118.700 -0.133 0.000 2.426 290 N HA 0.239 4.978 4.740 -0.002 0.000 0.275 290 N C -0.337 175.163 175.510 -0.015 0.000 1.019 290 N CA -0.095 52.927 53.050 -0.046 0.000 0.941 290 N CB 1.504 39.981 38.487 -0.017 0.000 1.123 290 N HN 0.625 nan 8.380 nan 0.000 0.486 291 T N -0.326 114.272 114.554 0.074 0.000 3.218 291 T HA 0.407 4.756 4.350 -0.002 0.000 0.236 291 T C 0.336 175.153 174.700 0.195 0.000 1.005 291 T CA -0.713 61.508 62.100 0.202 0.000 1.055 291 T CB -0.380 68.630 68.868 0.238 0.000 1.136 291 T HN 0.710 nan 8.240 nan 0.000 0.577 292 R N -0.945 119.646 120.500 0.152 0.000 2.728 292 R HA 0.652 4.991 4.340 -0.002 0.000 0.274 292 R C -1.597 174.771 176.300 0.114 0.000 1.030 292 R CA -1.224 54.956 56.100 0.134 0.000 0.876 292 R CB 0.372 30.767 30.300 0.158 0.000 1.259 292 R HN 0.114 nan 8.270 nan 0.000 0.468 293 I N 1.395 122.030 120.570 0.108 0.000 2.634 293 I HA 0.084 4.253 4.170 -0.002 0.000 0.284 293 I C -0.249 175.960 176.117 0.153 0.000 1.124 293 I CA 0.476 61.820 61.300 0.073 0.000 1.417 293 I CB 0.943 38.921 38.000 -0.037 0.000 1.396 293 I HN 0.479 nan 8.210 nan 0.000 0.571 294 Q N 4.378 124.256 119.800 0.131 0.000 2.248 294 Q HA 0.304 4.643 4.340 -0.002 0.000 0.263 294 Q C 1.058 177.117 176.000 0.098 0.000 1.007 294 Q CA -0.862 54.984 55.803 0.071 0.000 0.877 294 Q CB 1.941 30.692 28.738 0.022 0.000 1.315 294 Q HN 0.571 nan 8.270 nan 0.000 0.454 295 V N 1.246 120.965 119.914 -0.325 0.000 2.277 295 V HA -0.305 3.814 4.120 -0.002 0.000 0.253 295 V C 1.818 177.876 176.094 -0.059 0.000 1.067 295 V CA 2.391 64.488 62.300 -0.338 0.000 1.047 295 V CB -0.624 30.910 31.823 -0.483 0.000 0.649 295 V HN 0.849 nan 8.190 nan 0.000 0.447 296 E N 1.009 121.178 120.200 -0.050 0.000 2.445 296 E HA -0.148 4.201 4.350 -0.002 0.000 0.189 296 E C 1.715 178.299 176.600 -0.026 0.000 1.069 296 E CA 0.501 56.873 56.400 -0.046 0.000 0.871 296 E CB -0.826 28.855 29.700 -0.032 0.000 0.991 296 E HN 0.924 nan 8.360 nan 0.000 0.481 297 H N 0.922 119.993 119.070 0.001 0.000 2.422 297 H HA 0.043 4.598 4.556 -0.002 0.000 0.298 297 H C -0.965 174.373 175.328 0.017 0.000 1.098 297 H CA 0.869 56.928 56.048 0.020 0.000 1.315 297 H CB -1.621 28.166 29.762 0.042 0.000 1.382 297 H HN 0.142 nan 8.280 nan 0.000 0.523 298 P HA -0.151 nan 4.420 nan 0.000 0.217 298 P C 2.231 179.476 177.300 -0.091 0.000 1.148 298 P CA 1.946 64.876 63.100 -0.283 0.000 0.828 298 P CB -0.251 31.270 31.700 -0.297 0.000 0.783 299 V N -4.119 115.760 119.914 -0.058 0.000 2.626 299 V HA -0.164 3.955 4.120 -0.002 0.000 0.252 299 V C 1.854 177.946 176.094 -0.003 0.000 1.067 299 V CA 2.331 64.624 62.300 -0.011 0.000 1.081 299 V CB -2.090 29.727 31.823 -0.009 0.000 0.686 299 V HN 0.050 nan 8.190 nan 0.000 0.468 300 T N 0.529 115.087 114.554 0.006 0.000 2.857 300 T HA -0.078 4.271 4.350 -0.002 0.000 0.266 300 T C 1.789 176.500 174.700 0.019 0.000 1.048 300 T CA 1.797 63.910 62.100 0.021 0.000 1.139 300 T CB -0.262 68.636 68.868 0.049 0.000 0.874 300 T HN 0.682 nan 8.240 nan 0.000 0.455 301 E N 0.935 121.148 120.200 0.023 0.000 2.077 301 E HA -0.109 4.240 4.350 -0.002 0.000 0.193 301 E C 2.224 178.800 176.600 -0.040 0.000 0.989 301 E CA 0.979 57.384 56.400 0.009 0.000 0.800 301 E CB -0.171 29.544 29.700 0.026 0.000 0.746 301 E HN 0.336 nan 8.360 nan 0.000 0.452 302 M N 0.470 120.039 119.600 -0.050 0.000 2.117 302 M HA -0.121 4.358 4.480 -0.002 0.000 0.262 302 M C 2.565 178.769 176.300 -0.160 0.000 1.065 302 M CA 1.364 56.580 55.300 -0.140 0.000 1.114 302 M CB -0.918 31.677 32.600 -0.009 0.000 1.361 302 M HN 0.232 nan 8.290 nan 0.000 0.408 303 I N -2.686 117.891 120.570 0.012 0.000 3.419 303 I HA 0.019 4.188 4.170 -0.002 0.000 0.286 303 I C 1.752 177.892 176.117 0.039 0.000 1.268 303 I CA 1.156 62.510 61.300 0.090 0.000 1.414 303 I CB -0.499 37.553 38.000 0.087 0.000 1.074 303 I HN 0.243 nan 8.210 nan 0.000 0.457 304 T N -3.586 110.968 114.554 -0.000 0.000 2.955 304 T HA 0.435 4.784 4.350 -0.002 0.000 0.251 304 T C 1.645 176.336 174.700 -0.014 0.000 1.002 304 T CA 0.537 62.636 62.100 -0.002 0.000 0.970 304 T CB 0.477 69.338 68.868 -0.013 0.000 1.091 304 T HN 0.572 nan 8.240 nan 0.000 0.495 305 G N 1.138 109.916 108.800 -0.036 0.000 2.179 305 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.260 305 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.260 305 G C 0.030 174.919 174.900 -0.018 0.000 0.977 305 G CA 0.028 45.105 45.100 -0.038 0.000 0.641 305 G HN 0.777 nan 8.290 nan 0.000 0.533 306 V N 1.629 121.537 119.914 -0.009 0.000 2.406 306 V HA 0.376 4.495 4.120 -0.002 0.000 0.272 306 V C 0.291 176.397 176.094 0.021 0.000 1.043 306 V CA -0.746 61.556 62.300 0.002 0.000 0.915 306 V CB 1.760 33.583 31.823 -0.001 0.000 0.988 306 V HN 0.325 nan 8.190 nan 0.000 0.466 307 D N 4.481 124.895 120.400 0.022 0.000 2.374 307 D HA 0.171 4.810 4.640 -0.002 0.000 0.240 307 D C 0.928 177.252 176.300 0.040 0.000 1.229 307 D CA 0.042 54.065 54.000 0.038 0.000 0.895 307 D CB 1.204 42.020 40.800 0.026 0.000 1.046 307 D HN 0.461 nan 8.370 nan 0.000 0.498 308 L N 4.161 125.421 121.223 0.063 0.000 2.109 308 L HA -0.135 4.204 4.340 -0.002 0.000 0.207 308 L C 2.252 179.124 176.870 0.005 0.000 1.086 308 L CA 0.422 55.285 54.840 0.038 0.000 0.760 308 L CB -0.119 41.974 42.059 0.057 0.000 0.910 308 L HN 0.514 nan 8.230 nan 0.000 0.437 309 I N 0.178 120.741 120.570 -0.012 0.000 2.226 309 I HA -0.265 3.904 4.170 -0.002 0.000 0.245 309 I C 2.436 178.566 176.117 0.022 0.000 1.100 309 I CA 1.541 62.836 61.300 -0.008 0.000 1.374 309 I CB -0.867 37.104 38.000 -0.050 0.000 1.057 309 I HN 0.278 nan 8.210 nan 0.000 0.413 310 K N 0.528 120.939 120.400 0.017 0.000 2.103 310 K HA -0.190 4.129 4.320 -0.002 0.000 0.207 310 K C 2.039 178.647 176.600 0.013 0.000 1.048 310 K CA 1.176 57.472 56.287 0.015 0.000 0.930 310 K CB 0.008 32.516 32.500 0.013 0.000 0.716 310 K HN 0.233 nan 8.250 nan 0.000 0.444 311 E N 0.877 121.085 120.200 0.013 0.000 2.077 311 E HA -0.200 4.149 4.350 -0.002 0.000 0.193 311 E C 2.041 178.644 176.600 0.004 0.000 0.989 311 E CA 1.199 57.604 56.400 0.010 0.000 0.800 311 E CB -0.067 29.642 29.700 0.015 0.000 0.746 311 E HN 0.397 nan 8.360 nan 0.000 0.452 312 Q N 0.149 119.952 119.800 0.005 0.000 2.096 312 Q HA -0.126 4.213 4.340 -0.002 0.000 0.204 312 Q C 2.447 178.426 176.000 -0.036 0.000 0.982 312 Q CA 1.136 56.925 55.803 -0.022 0.000 0.850 312 Q CB -0.171 28.560 28.738 -0.011 0.000 0.901 312 Q HN 0.275 nan 8.270 nan 0.000 0.422 313 L N -0.168 121.053 121.223 -0.003 0.000 2.156 313 L HA -0.138 4.201 4.340 -0.002 0.000 0.208 313 L C 2.448 179.312 176.870 -0.010 0.000 1.095 313 L CA 0.931 55.768 54.840 -0.004 0.000 0.770 313 L CB -0.317 41.753 42.059 0.018 0.000 0.914 313 L HN 0.123 nan 8.230 nan 0.000 0.439 314 R N 0.282 120.778 120.500 -0.006 0.000 2.066 314 R HA -0.105 4.234 4.340 -0.002 0.000 0.232 314 R C 2.324 178.616 176.300 -0.012 0.000 1.131 314 R CA 1.384 57.480 56.100 -0.006 0.000 0.955 314 R CB -0.435 29.864 30.300 -0.002 0.000 0.851 314 R HN 0.265 nan 8.270 nan 0.000 0.432 315 I N 0.750 121.311 120.570 -0.016 0.000 2.163 315 I HA -0.286 3.882 4.170 -0.002 0.000 0.243 315 I C 2.578 178.676 176.117 -0.031 0.000 1.085 315 I CA 1.422 62.709 61.300 -0.022 0.000 1.347 315 I CB -0.376 37.610 38.000 -0.023 0.000 1.044 315 I HN 0.207 nan 8.210 nan 0.000 0.408 316 A N 0.409 123.203 122.820 -0.043 0.000 2.019 316 A HA -0.087 4.232 4.320 -0.002 0.000 0.219 316 A C 2.345 179.912 177.584 -0.028 0.000 1.164 316 A CA 1.739 53.748 52.037 -0.047 0.000 0.644 316 A CB -0.664 18.293 19.000 -0.072 0.000 0.805 316 A HN 0.449 nan 8.150 nan 0.000 0.449 317 A N -2.045 120.763 122.820 -0.020 0.000 2.251 317 A HA 0.425 4.744 4.320 -0.002 0.000 0.209 317 A C 1.711 179.289 177.584 -0.011 0.000 1.187 317 A CA 1.151 53.181 52.037 -0.012 0.000 0.823 317 A CB -0.730 18.266 19.000 -0.007 0.000 0.846 317 A HN 1.852 nan 8.150 nan 0.000 0.486 318 G N -1.108 107.684 108.800 -0.014 0.000 2.132 318 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.234 318 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.234 318 G C 0.015 174.909 174.900 -0.009 0.000 0.989 318 G CA 0.209 45.302 45.100 -0.012 0.000 0.676 318 G HN 0.588 nan 8.290 nan 0.000 0.522 319 Q N 0.371 120.166 119.800 -0.008 0.000 2.306 319 Q HA 0.440 4.779 4.340 -0.002 0.000 0.241 319 Q C -2.046 173.950 176.000 -0.006 0.000 0.948 319 Q CA -1.518 54.281 55.803 -0.006 0.000 0.886 319 Q CB 1.223 29.958 28.738 -0.005 0.000 1.227 319 Q HN 0.278 nan 8.270 nan 0.000 0.457 320 P HA 0.103 nan 4.420 nan 0.000 0.279 320 P C -0.691 176.608 177.300 -0.003 0.000 1.282 320 P CA -0.448 62.650 63.100 -0.003 0.000 0.788 320 P CB 0.490 32.188 31.700 -0.004 0.000 1.139 321 L N 0.541 121.762 121.223 -0.002 0.000 2.455 321 L HA 0.047 4.386 4.340 -0.002 0.000 0.272 321 L C 1.663 178.527 176.870 -0.009 0.000 1.174 321 L CA 0.171 55.009 54.840 -0.004 0.000 0.869 321 L CB 0.144 42.201 42.059 -0.004 0.000 1.130 321 L HN 0.464 nan 8.230 nan 0.000 0.474 322 S N 2.642 118.337 115.700 -0.008 0.000 2.555 322 S HA 0.086 4.555 4.470 -0.002 0.000 0.230 322 S C 0.310 174.901 174.600 -0.015 0.000 0.978 322 S CA 0.055 58.250 58.200 -0.009 0.000 0.934 322 S CB -0.459 62.738 63.200 -0.005 0.000 0.766 322 S HN 0.448 nan 8.310 nan 0.000 0.533 323 I N 0.344 120.900 120.570 -0.024 0.000 2.569 323 I HA 0.509 4.678 4.170 -0.002 0.000 0.296 323 I C -0.184 175.903 176.117 -0.051 0.000 1.028 323 I CA -0.985 60.291 61.300 -0.039 0.000 1.082 323 I CB 1.524 39.492 38.000 -0.053 0.000 1.264 323 I HN -0.241 nan 8.210 nan 0.000 0.429 324 K N 2.762 123.126 120.400 -0.060 0.000 2.098 324 K HA 0.218 4.537 4.320 -0.002 0.000 0.257 324 K C 0.651 177.178 176.600 -0.121 0.000 0.999 324 K CA -0.618 55.626 56.287 -0.072 0.000 0.924 324 K CB 1.425 33.892 32.500 -0.055 0.000 1.028 324 K HN 0.601 nan 8.250 nan 0.000 0.466 325 Q N 2.007 121.727 119.800 -0.133 0.000 2.135 325 Q HA -0.220 4.119 4.340 -0.002 0.000 0.204 325 Q C 1.413 177.271 176.000 -0.237 0.000 0.981 325 Q CA 2.159 57.834 55.803 -0.213 0.000 0.856 325 Q CB 0.012 28.643 28.738 -0.178 0.000 0.902 325 Q HN 0.690 nan 8.270 nan 0.000 0.425 326 E N -0.648 119.456 120.200 -0.161 0.000 2.338 326 E HA -0.179 4.170 4.350 -0.002 0.000 0.197 326 E C 0.985 177.446 176.600 -0.233 0.000 1.007 326 E CA 1.221 57.532 56.400 -0.148 0.000 0.849 326 E CB -0.110 29.555 29.700 -0.059 0.000 0.774 326 E HN 0.505 nan 8.360 nan 0.000 0.506 327 E N 0.752 120.814 120.200 -0.229 0.000 2.474 327 E HA 0.102 4.451 4.350 -0.002 0.000 0.195 327 E C -0.552 175.843 176.600 -0.341 0.000 1.039 327 E CA -0.173 56.102 56.400 -0.208 0.000 0.881 327 E CB 1.148 30.803 29.700 -0.074 0.000 0.970 327 E HN 0.018 nan 8.360 nan 0.000 0.486 328 V N 2.141 121.781 119.914 -0.457 0.000 2.334 328 V HA 0.159 4.278 4.120 -0.002 0.000 0.267 328 V C -0.689 175.124 176.094 -0.470 0.000 1.040 328 V CA -0.315 61.767 62.300 -0.364 0.000 0.866 328 V CB 0.111 31.747 31.823 -0.312 0.000 1.019 328 V HN 0.193 nan 8.190 nan 0.000 0.468 329 H N 2.093 121.137 119.070 -0.045 0.000 2.489 329 H HA 0.520 5.075 4.556 -0.002 0.000 0.343 329 H C -0.414 174.912 175.328 -0.005 0.000 1.086 329 H CA -0.831 55.205 56.048 -0.020 0.000 1.198 329 H CB 1.963 31.721 29.762 -0.007 0.000 1.490 329 H HN 0.409 nan 8.280 nan 0.000 0.504 330 V N 4.598 124.586 119.914 0.124 0.000 2.470 330 V HA 0.207 4.326 4.120 -0.002 0.000 0.276 330 V C 0.220 176.377 176.094 0.105 0.000 1.040 330 V CA 0.125 62.479 62.300 0.089 0.000 1.008 330 V CB 0.069 31.931 31.823 0.065 0.000 0.990 330 V HN 0.716 nan 8.190 nan 0.000 0.477 331 R N 3.711 124.283 120.500 0.120 0.000 2.532 331 R HA 0.630 4.969 4.340 -0.002 0.000 0.297 331 R C 0.486 176.923 176.300 0.229 0.000 0.984 331 R CA 0.102 56.288 56.100 0.144 0.000 0.884 331 R CB 1.980 32.363 30.300 0.139 0.000 1.182 331 R HN 1.002 nan 8.270 nan 0.000 0.442 332 G N 1.603 110.484 108.800 0.134 0.000 2.553 332 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.242 332 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.242 332 G C -1.024 173.887 174.900 0.019 0.000 1.277 332 G CA -0.070 45.029 45.100 -0.002 0.000 0.910 332 G HN 0.746 nan 8.290 nan 0.000 0.576 333 H N -0.892 118.004 119.070 -0.289 0.000 3.085 333 H HA 0.681 5.235 4.556 -0.002 0.000 0.356 333 H C -0.177 175.072 175.328 -0.133 0.000 1.178 333 H CA 0.440 56.400 56.048 -0.147 0.000 1.214 333 H CB 1.561 31.227 29.762 -0.160 0.000 1.881 333 H HN 1.509 nan 8.280 nan 0.000 0.538 334 A N 3.303 126.106 122.820 -0.028 0.000 2.449 334 A HA 0.691 5.010 4.320 -0.002 0.000 0.302 334 A C -1.492 176.160 177.584 0.115 0.000 1.048 334 A CA -0.567 51.536 52.037 0.109 0.000 0.708 334 A CB 1.489 20.578 19.000 0.148 0.000 1.274 334 A HN 0.407 nan 8.150 nan 0.000 0.410 335 V N 1.422 121.430 119.914 0.157 0.000 2.656 335 V HA 0.556 4.675 4.120 -0.002 0.000 0.307 335 V C -0.229 175.940 176.094 0.126 0.000 1.051 335 V CA -0.509 61.896 62.300 0.175 0.000 0.893 335 V CB 1.793 33.762 31.823 0.243 0.000 0.999 335 V HN 0.977 nan 8.190 nan 0.000 0.426 336 E N 2.730 122.992 120.200 0.103 0.000 2.176 336 E HA 0.499 4.848 4.350 -0.002 0.000 0.267 336 E C -1.572 175.072 176.600 0.072 0.000 0.893 336 E CA -0.450 55.995 56.400 0.074 0.000 0.761 336 E CB 1.625 31.343 29.700 0.030 0.000 1.133 336 E HN 0.747 nan 8.360 nan 0.000 0.409 337 C N 4.725 124.074 119.300 0.082 0.000 2.281 337 C HA 0.453 4.912 4.460 -0.002 0.000 0.325 337 C C 0.169 175.209 174.990 0.084 0.000 1.282 337 C CA -0.735 58.327 59.018 0.073 0.000 1.640 337 C CB 0.131 27.920 27.740 0.082 0.000 2.288 337 C HN 0.719 nan 8.230 nan 0.000 0.507 338 R N 3.019 123.555 120.500 0.060 0.000 2.389 338 R HA 0.392 4.730 4.340 -0.002 0.000 0.295 338 R C -0.420 175.938 176.300 0.097 0.000 1.075 338 R CA -0.094 56.042 56.100 0.060 0.000 1.005 338 R CB 0.432 30.755 30.300 0.038 0.000 0.987 338 R HN 0.548 nan 8.270 nan 0.000 0.452 339 I N 3.381 124.024 120.570 0.120 0.000 2.321 339 I HA 0.217 4.386 4.170 -0.002 0.000 0.291 339 I C -0.189 176.007 176.117 0.132 0.000 0.998 339 I CA -0.554 60.845 61.300 0.165 0.000 1.227 339 I CB 1.077 39.254 38.000 0.295 0.000 1.368 339 I HN 0.589 nan 8.210 nan 0.000 0.466 340 N N 3.823 122.598 118.700 0.124 0.000 2.321 340 N HA 0.587 5.326 4.740 -0.002 0.000 0.299 340 N C -0.298 175.277 175.510 0.107 0.000 1.048 340 N CA -0.637 52.481 53.050 0.113 0.000 0.836 340 N CB 2.191 40.745 38.487 0.112 0.000 1.269 340 N HN 0.700 nan 8.380 nan 0.000 0.486 341 A N 2.263 125.143 122.820 0.100 0.000 2.671 341 A HA 0.203 4.522 4.320 -0.002 0.000 0.306 341 A C -0.156 177.468 177.584 0.066 0.000 1.473 341 A CA 0.011 52.096 52.037 0.079 0.000 1.155 341 A CB -0.633 18.413 19.000 0.075 0.000 1.123 341 A HN 0.794 nan 8.150 nan 0.000 0.545 342 E N 1.823 122.059 120.200 0.059 0.000 2.390 342 E HA 0.325 4.674 4.350 -0.002 0.000 0.277 342 E C -1.586 175.012 176.600 -0.002 0.000 0.939 342 E CA -0.953 55.476 56.400 0.049 0.000 0.769 342 E CB 1.232 30.994 29.700 0.104 0.000 1.251 342 E HN 0.316 nan 8.360 nan 0.000 0.450 343 D N 3.002 123.377 120.400 -0.041 0.000 2.351 343 D HA 0.079 4.718 4.640 -0.002 0.000 0.251 343 D C -1.292 174.854 176.300 -0.257 0.000 1.137 343 D CA -1.981 51.953 54.000 -0.109 0.000 0.879 343 D CB 1.492 42.236 40.800 -0.094 0.000 1.181 343 D HN 0.267 nan 8.370 nan 0.000 0.448 344 P HA -0.085 nan 4.420 nan 0.000 0.223 344 P C 0.275 177.184 177.300 -0.652 0.000 1.151 344 P CA 1.054 63.910 63.100 -0.407 0.000 0.787 344 P CB 0.426 32.009 31.700 -0.196 0.000 0.788 345 N N -0.861 117.569 118.700 -0.450 0.000 2.432 345 N HA -0.035 4.704 4.740 -0.002 0.000 0.174 345 N C 1.639 176.953 175.510 -0.327 0.000 1.037 345 N CA 1.239 54.081 53.050 -0.346 0.000 0.892 345 N CB -0.249 38.138 38.487 -0.166 0.000 1.049 345 N HN 0.191 nan 8.380 nan 0.000 0.442 346 T N -2.911 111.469 114.554 -0.290 0.000 3.023 346 T HA 0.156 4.505 4.350 -0.002 0.000 0.249 346 T C 0.445 175.176 174.700 0.052 0.000 1.050 346 T CA -0.140 61.910 62.100 -0.083 0.000 1.088 346 T CB -0.260 68.587 68.868 -0.036 0.000 0.946 346 T HN 0.127 nan 8.240 nan 0.000 0.480 347 F N 0.338 120.294 119.950 0.010 0.000 3.006 347 F HA -0.154 4.371 4.527 -0.004 0.000 0.289 347 F C 0.333 176.142 175.800 0.016 0.000 0.772 347 F CA -0.201 57.808 58.000 0.014 0.000 1.162 347 F CB -2.326 36.683 39.000 0.016 0.000 1.382 347 F HN 0.273 nan 8.300 nan 0.000 0.406 348 L N 1.266 122.553 121.223 0.108 0.000 2.418 348 L HA 0.357 4.696 4.340 -0.002 0.000 0.265 348 L C -1.633 175.269 176.870 0.052 0.000 1.143 348 L CA -1.841 53.042 54.840 0.072 0.000 0.809 348 L CB 0.506 42.586 42.059 0.035 0.000 1.124 348 L HN -0.347 nan 8.230 nan 0.000 0.456 349 P HA -0.072 nan 4.420 nan 0.000 0.264 349 P C -0.689 176.617 177.300 0.011 0.000 1.183 349 P CA 0.286 63.408 63.100 0.036 0.000 0.763 349 P CB 0.567 32.283 31.700 0.026 0.000 0.807 350 S N 3.536 119.244 115.700 0.013 0.000 2.130 350 S HA 0.360 4.829 4.470 -0.002 0.000 0.165 350 S C -2.312 172.285 174.600 -0.006 0.000 1.677 350 S CA -1.680 56.518 58.200 -0.003 0.000 1.227 350 S CB -0.251 62.947 63.200 -0.003 0.000 1.115 350 S HN 0.234 nan 8.310 nan 0.000 0.452 351 P HA 0.653 nan 4.420 nan 0.000 0.275 351 P C 0.423 177.693 177.300 -0.050 0.000 1.266 351 P CA 0.170 63.247 63.100 -0.038 0.000 0.793 351 P CB 0.724 32.376 31.700 -0.080 0.000 1.074 352 G N -0.995 107.764 108.800 -0.068 0.000 2.369 352 G HA2 0.083 4.042 3.960 -0.002 0.000 0.295 352 G HA3 0.083 4.042 3.960 -0.002 0.000 0.295 352 G C -1.697 173.148 174.900 -0.092 0.000 1.298 352 G CA -0.791 44.266 45.100 -0.071 0.000 0.940 352 G HN 0.644 nan 8.290 nan 0.000 0.536 353 K N 0.184 120.537 120.400 -0.077 0.000 2.227 353 K HA 0.568 4.887 4.320 -0.002 0.000 0.280 353 K C 0.100 176.676 176.600 -0.039 0.000 1.041 353 K CA -0.645 55.591 56.287 -0.085 0.000 0.905 353 K CB 0.574 33.037 32.500 -0.061 0.000 1.068 353 K HN 0.366 nan 8.250 nan 0.000 0.470 354 I N 4.418 124.967 120.570 -0.036 0.000 2.436 354 I HA -0.049 4.120 4.170 -0.002 0.000 0.289 354 I C 1.589 177.735 176.117 0.050 0.000 1.083 354 I CA 0.045 61.360 61.300 0.024 0.000 1.372 354 I CB 1.245 39.265 38.000 0.034 0.000 1.408 354 I HN 0.789 nan 8.210 nan 0.000 0.516 355 T N 2.871 117.463 114.554 0.063 0.000 3.044 355 T HA 0.125 4.474 4.350 -0.002 0.000 0.255 355 T C 0.827 175.584 174.700 0.095 0.000 1.073 355 T CA 0.046 62.185 62.100 0.066 0.000 1.125 355 T CB 0.233 69.128 68.868 0.045 0.000 0.908 355 T HN 0.538 nan 8.240 nan 0.000 0.480 356 R N -0.321 120.251 120.500 0.119 0.000 2.564 356 R HA 0.605 4.944 4.340 -0.002 0.000 0.284 356 R C -2.351 174.084 176.300 0.226 0.000 1.031 356 R CA -0.985 55.199 56.100 0.139 0.000 0.904 356 R CB 1.697 32.045 30.300 0.079 0.000 1.199 356 R HN 0.298 nan 8.270 nan 0.000 0.443 357 F N 3.278 123.275 119.950 0.078 0.000 2.547 357 F HA 0.454 4.980 4.527 -0.002 0.000 0.316 357 F C -1.445 174.419 175.800 0.106 0.000 1.121 357 F CA -0.628 57.418 58.000 0.077 0.000 0.911 357 F CB 1.699 40.755 39.000 0.093 0.000 1.179 357 F HN 0.706 nan 8.300 nan 0.000 0.443 358 H N 4.112 122.563 119.070 -1.033 0.000 2.877 358 H HA 0.713 5.268 4.556 -0.002 0.000 0.347 358 H C -1.422 173.131 175.328 -1.291 0.000 1.042 358 H CA -0.386 55.081 56.048 -0.969 0.000 1.276 358 H CB 1.724 31.221 29.762 -0.442 0.000 1.681 358 H HN 0.878 nan 8.280 nan 0.000 0.521 359 A N 6.109 127.982 122.820 -1.577 0.000 2.310 359 A HA 0.502 4.821 4.320 -0.002 0.000 0.299 359 A C -2.391 174.689 177.584 -0.839 0.000 1.147 359 A CA -1.513 49.807 52.037 -1.195 0.000 0.818 359 A CB 0.077 18.626 19.000 -0.751 0.000 1.096 359 A HN 0.632 nan 8.150 nan 0.000 0.495 360 P HA 0.442 nan 4.420 nan 0.000 0.274 360 P C 0.163 177.375 177.300 -0.146 0.000 1.237 360 P CA 0.133 63.075 63.100 -0.263 0.000 0.793 360 P CB 1.396 32.986 31.700 -0.184 0.000 0.977 361 G N -1.476 107.294 108.800 -0.049 0.000 3.105 361 G HA2 0.738 4.697 3.960 -0.002 0.000 0.277 361 G HA3 0.738 4.697 3.960 -0.002 0.000 0.277 361 G C -0.437 174.497 174.900 0.058 0.000 1.375 361 G CA -0.560 44.547 45.100 0.012 0.000 0.962 361 G HN 0.825 nan 8.290 nan 0.000 0.541 362 G N -1.905 106.949 108.800 0.089 0.000 2.462 362 G HA2 0.351 4.310 3.960 -0.002 0.000 0.685 362 G HA3 0.351 4.310 3.960 -0.002 0.000 0.685 362 G C -0.829 174.204 174.900 0.222 0.000 1.295 362 G CA -0.402 44.779 45.100 0.133 0.000 0.941 362 G HN 1.355 nan 8.290 nan 0.000 0.554 363 F N 2.324 122.306 119.950 0.054 0.000 2.541 363 F HA 0.482 5.009 4.527 -0.002 0.000 0.378 363 F C 1.552 177.412 175.800 0.099 0.000 1.068 363 F CA 0.564 58.606 58.000 0.070 0.000 1.199 363 F CB 0.452 39.490 39.000 0.063 0.000 1.091 363 F HN 2.172 nan 8.300 nan 0.000 0.555 364 G N 3.895 112.746 108.800 0.086 0.000 2.143 364 G HA2 -0.169 3.790 3.960 -0.002 0.000 0.249 364 G HA3 -0.169 3.790 3.960 -0.002 0.000 0.249 364 G C -0.623 174.334 174.900 0.096 0.000 0.981 364 G CA 0.095 45.196 45.100 0.002 0.000 0.665 364 G HN 0.752 nan 8.290 nan 0.000 0.528 365 V N 0.845 120.833 119.914 0.123 0.000 2.370 365 V HA 0.685 4.804 4.120 -0.002 0.000 0.283 365 V C 0.511 176.691 176.094 0.143 0.000 1.023 365 V CA -0.640 61.735 62.300 0.126 0.000 0.857 365 V CB 1.617 33.505 31.823 0.109 0.000 0.985 365 V HN 0.448 nan 8.190 nan 0.000 0.443 366 R N 5.058 125.652 120.500 0.157 0.000 2.476 366 R HA 0.328 4.667 4.340 -0.002 0.000 0.305 366 R C -1.432 175.016 176.300 0.246 0.000 0.965 366 R CA -0.586 55.610 56.100 0.160 0.000 0.867 366 R CB 1.397 31.752 30.300 0.092 0.000 1.176 366 R HN 0.846 nan 8.270 nan 0.000 0.447 367 W N 6.811 128.138 121.300 0.043 0.000 2.318 367 W HA 0.306 4.964 4.660 -0.002 0.000 0.315 367 W C -1.197 175.356 176.519 0.056 0.000 1.033 367 W CA -0.609 56.771 57.345 0.057 0.000 1.275 367 W CB 1.541 31.045 29.460 0.073 0.000 1.250 367 W HN 0.522 nan 8.180 nan 0.000 0.421 368 E N 4.787 124.707 120.200 -0.466 0.000 2.103 368 E HA 0.227 4.576 4.350 -0.002 0.000 0.254 368 E C -0.846 175.310 176.600 -0.739 0.000 0.940 368 E CA -0.045 56.083 56.400 -0.454 0.000 0.771 368 E CB 1.651 31.206 29.700 -0.241 0.000 1.153 368 E HN 0.312 nan 8.360 nan 0.000 0.428 369 S N 1.120 116.382 115.700 -0.731 0.000 2.537 369 S HA 0.220 4.689 4.470 -0.002 0.000 0.271 369 S C 0.057 174.506 174.600 -0.252 0.000 1.148 369 S CA -0.642 57.208 58.200 -0.584 0.000 0.868 369 S CB 0.514 63.126 63.200 -0.980 0.000 1.115 369 S HN 0.672 nan 8.310 nan 0.000 0.461 370 H N 2.517 121.431 119.070 -0.261 0.000 2.563 370 H HA 0.444 4.999 4.556 -0.002 0.000 0.264 370 H C 1.054 176.214 175.328 -0.280 0.000 0.957 370 H CA 0.136 56.058 56.048 -0.209 0.000 1.173 370 H CB -0.350 29.284 29.762 -0.214 0.000 1.420 370 H HN 0.602 nan 8.280 nan 0.000 0.551 371 I N 0.082 120.169 120.570 -0.805 0.000 2.836 371 I HA 0.233 4.402 4.170 -0.002 0.000 0.285 371 I C -0.706 175.070 176.117 -0.568 0.000 1.174 371 I CA -0.900 59.905 61.300 -0.824 0.000 1.405 371 I CB 0.469 38.056 38.000 -0.689 0.000 1.385 371 I HN 0.247 nan 8.210 nan 0.000 0.594 372 Y N 2.966 123.013 120.300 -0.422 0.000 2.670 372 Y HA 0.762 5.311 4.550 -0.001 0.000 0.334 372 Y C -0.503 175.418 175.900 0.036 0.000 1.185 372 Y CA -1.570 56.420 58.100 -0.183 0.000 1.053 372 Y CB 0.499 38.942 38.460 -0.029 0.000 1.298 372 Y HN 0.798 nan 8.280 nan 0.000 0.459 373 A N 1.019 124.071 122.820 0.386 0.000 2.491 373 A HA 0.463 4.782 4.320 -0.002 0.000 0.261 373 A C 1.331 179.082 177.584 0.279 0.000 1.101 373 A CA 0.801 53.020 52.037 0.303 0.000 0.772 373 A CB -1.378 17.801 19.000 0.298 0.000 1.043 373 A HN 2.220 nan 8.150 nan 0.000 0.501 374 G N 0.880 109.765 108.800 0.142 0.000 2.175 374 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.244 374 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.244 374 G C 0.123 175.029 174.900 0.010 0.000 0.982 374 G CA 0.416 45.583 45.100 0.113 0.000 0.641 374 G HN 1.513 nan 8.290 nan 0.000 0.527 375 Y N 2.312 122.386 120.300 -0.376 0.000 2.346 375 Y HA 0.561 5.111 4.550 -0.001 0.000 0.330 375 Y C 0.380 176.121 175.900 -0.265 0.000 1.178 375 Y CA 0.598 58.337 58.100 -0.601 0.000 1.331 375 Y CB 1.160 38.851 38.460 -1.282 0.000 1.253 375 Y HN 0.057 nan 8.280 nan 0.000 0.529 376 T N 6.521 120.449 114.554 -1.043 0.000 2.756 376 T HA 0.321 4.670 4.350 -0.002 0.000 0.290 376 T C -0.817 173.278 174.700 -1.009 0.000 0.985 376 T CA -0.631 61.028 62.100 -0.736 0.000 0.955 376 T CB 0.419 69.066 68.868 -0.369 0.000 0.930 376 T HN 0.482 nan 8.240 nan 0.000 0.451 377 V N 7.583 127.209 119.914 -0.479 0.000 2.446 377 V HA 0.180 4.299 4.120 -0.002 0.000 0.276 377 V C -1.932 174.116 176.094 -0.076 0.000 1.030 377 V CA -1.522 60.706 62.300 -0.120 0.000 1.033 377 V CB -0.076 31.771 31.823 0.040 0.000 0.993 377 V HN 0.680 nan 8.190 nan 0.000 0.477 378 P HA 0.249 nan 4.420 nan 0.000 0.274 378 P C -2.007 175.226 177.300 -0.113 0.000 1.231 378 P CA -1.683 61.426 63.100 0.016 0.000 0.790 378 P CB 0.266 32.143 31.700 0.295 0.000 0.951 379 P HA -0.001 nan 4.420 nan 0.000 0.249 379 P C 0.329 177.347 177.300 -0.470 0.000 1.229 379 P CA 0.947 63.786 63.100 -0.435 0.000 0.788 379 P CB -0.011 31.370 31.700 -0.532 0.000 1.072 380 Y N -1.545 118.558 120.300 -0.329 0.000 2.523 380 Y HA 0.114 4.663 4.550 -0.002 0.000 0.279 380 Y C 1.035 176.580 175.900 -0.593 0.000 1.139 380 Y CA 0.040 57.794 58.100 -0.576 0.000 1.296 380 Y CB -0.211 37.713 38.460 -0.894 0.000 1.045 380 Y HN -0.082 nan 8.280 nan 0.000 0.538 381 Y N -0.654 119.790 120.300 0.240 0.000 2.773 381 Y HA 0.288 4.838 4.550 0.001 0.000 0.323 381 Y C -0.015 175.962 175.900 0.129 0.000 1.183 381 Y CA -2.182 56.048 58.100 0.217 0.000 1.144 381 Y CB 0.216 38.831 38.460 0.257 0.000 1.340 381 Y HN -0.144 nan 8.280 nan 0.000 0.531 382 D N -0.599 119.967 120.400 0.276 0.000 2.378 382 D HA -0.008 4.631 4.640 -0.002 0.000 0.238 382 D C 0.908 177.304 176.300 0.159 0.000 1.180 382 D CA 0.184 54.277 54.000 0.155 0.000 0.895 382 D CB 1.070 41.925 40.800 0.092 0.000 1.192 382 D HN 0.568 nan 8.370 nan 0.000 0.438 383 S N 1.053 116.824 115.700 0.119 0.000 2.489 383 S HA -0.088 4.381 4.470 -0.002 0.000 0.228 383 S C 1.180 175.854 174.600 0.124 0.000 0.995 383 S CA -0.305 57.965 58.200 0.115 0.000 0.934 383 S CB -0.357 62.901 63.200 0.096 0.000 0.771 383 S HN 0.615 nan 8.310 nan 0.000 0.522 384 M N 2.767 122.439 119.600 0.120 0.000 2.251 384 M HA 0.256 4.735 4.480 -0.002 0.000 0.346 384 M C 0.456 176.845 176.300 0.147 0.000 1.499 384 M CA 0.010 55.378 55.300 0.113 0.000 1.128 384 M CB 0.377 33.029 32.600 0.087 0.000 1.809 384 M HN 0.496 nan 8.290 nan 0.000 0.464 385 I N 1.564 122.209 120.570 0.126 0.000 4.082 385 I HA 0.587 4.756 4.170 -0.002 0.000 0.337 385 I C 0.485 176.584 176.117 -0.031 0.000 1.352 385 I CA -0.303 61.065 61.300 0.114 0.000 1.097 385 I CB 0.383 38.424 38.000 0.069 0.000 1.048 385 I HN 0.644 nan 8.210 nan 0.000 0.393 386 G N 0.952 109.722 108.800 -0.051 0.000 2.489 386 G HA2 0.493 4.452 3.960 -0.002 0.000 0.291 386 G HA3 0.493 4.452 3.960 -0.002 0.000 0.291 386 G C -1.980 172.777 174.900 -0.239 0.000 1.487 386 G CA -0.912 43.998 45.100 -0.316 0.000 0.795 386 G HN 0.034 nan 8.290 nan 0.000 0.513 387 K N 0.004 120.153 120.400 -0.418 0.000 2.463 387 K HA 0.554 4.873 4.320 -0.002 0.000 0.255 387 K C -1.222 175.340 176.600 -0.063 0.000 0.942 387 K CA -0.730 55.462 56.287 -0.159 0.000 0.814 387 K CB 2.559 34.983 32.500 -0.127 0.000 1.122 387 K HN 0.322 nan 8.250 nan 0.000 0.425 388 L N 5.219 126.572 121.223 0.216 0.000 2.265 388 L HA 0.512 4.851 4.340 -0.002 0.000 0.289 388 L C -1.449 175.534 176.870 0.188 0.000 1.033 388 L CA -0.434 54.624 54.840 0.364 0.000 0.814 388 L CB 0.620 42.933 42.059 0.423 0.000 1.203 388 L HN 0.516 nan 8.230 nan 0.000 0.423 389 I N 4.925 125.592 120.570 0.162 0.000 2.406 389 I HA 0.429 4.598 4.170 -0.002 0.000 0.290 389 I C -0.675 175.521 176.117 0.131 0.000 0.999 389 I CA -0.029 61.338 61.300 0.112 0.000 1.124 389 I CB 1.613 39.648 38.000 0.058 0.000 1.289 389 I HN 0.489 nan 8.210 nan 0.000 0.441 390 C N 5.204 124.581 119.300 0.128 0.000 2.455 390 C HA 0.556 5.015 4.460 -0.002 0.000 0.320 390 C C -0.617 174.459 174.990 0.143 0.000 1.226 390 C CA -0.901 58.191 59.018 0.124 0.000 1.569 390 C CB 0.979 28.776 27.740 0.096 0.000 2.200 390 C HN 0.692 nan 8.230 nan 0.000 0.491 391 Y N 1.374 121.665 120.300 -0.015 0.000 2.429 391 Y HA 0.748 5.297 4.550 -0.002 0.000 0.342 391 Y C 0.142 175.984 175.900 -0.096 0.000 1.004 391 Y CA 0.086 58.161 58.100 -0.040 0.000 1.075 391 Y CB 1.511 39.934 38.460 -0.062 0.000 1.214 391 Y HN 0.841 nan 8.280 nan 0.000 0.455 392 G N 3.472 111.757 108.800 -0.858 0.000 2.694 392 G HA2 0.245 4.204 3.960 -0.002 0.000 0.290 392 G HA3 0.245 4.204 3.960 -0.002 0.000 0.290 392 G C -0.388 174.014 174.900 -0.829 0.000 1.386 392 G CA -0.693 43.998 45.100 -0.682 0.000 0.872 392 G HN 0.629 nan 8.290 nan 0.000 0.475 393 E N -0.556 119.391 120.200 -0.421 0.000 2.268 393 E HA -0.087 4.262 4.350 -0.002 0.000 0.195 393 E C 0.478 176.969 176.600 -0.182 0.000 0.995 393 E CA 1.180 57.437 56.400 -0.238 0.000 0.836 393 E CB -0.250 29.392 29.700 -0.098 0.000 0.763 393 E HN 0.540 nan 8.360 nan 0.000 0.491 394 N N -1.005 117.577 118.700 -0.196 0.000 2.972 394 N HA 0.185 4.924 4.740 -0.002 0.000 0.262 394 N C 0.272 175.649 175.510 -0.223 0.000 1.478 394 N CA -0.803 52.152 53.050 -0.159 0.000 0.841 394 N CB 1.076 39.482 38.487 -0.134 0.000 1.512 394 N HN -0.174 nan 8.380 nan 0.000 0.548 395 R N -0.611 119.666 120.500 -0.373 0.000 2.073 395 R HA -0.114 4.225 4.340 -0.002 0.000 0.234 395 R C 0.210 176.307 176.300 -0.338 0.000 1.134 395 R CA 1.955 57.667 56.100 -0.646 0.000 0.952 395 R CB -0.467 29.272 30.300 -0.935 0.000 0.850 395 R HN 0.624 nan 8.270 nan 0.000 0.433 396 D N -0.168 120.082 120.400 -0.250 0.000 2.123 396 D HA -0.143 4.496 4.640 -0.002 0.000 0.196 396 D C 1.912 178.147 176.300 -0.109 0.000 0.992 396 D CA 1.237 55.143 54.000 -0.158 0.000 0.833 396 D CB -0.178 40.545 40.800 -0.128 0.000 0.954 396 D HN 0.104 nan 8.370 nan 0.000 0.455 397 V N 1.208 121.049 119.914 -0.122 0.000 2.358 397 V HA -0.213 3.906 4.120 -0.002 0.000 0.246 397 V C 2.500 178.537 176.094 -0.094 0.000 1.047 397 V CA 1.690 63.928 62.300 -0.103 0.000 1.035 397 V CB -0.794 30.953 31.823 -0.127 0.000 0.658 397 V HN 0.189 nan 8.190 nan 0.000 0.452 398 A N 0.052 122.802 122.820 -0.116 0.000 1.883 398 A HA -0.193 4.126 4.320 -0.002 0.000 0.217 398 A C 2.181 179.775 177.584 0.018 0.000 1.186 398 A CA 2.034 54.038 52.037 -0.054 0.000 0.624 398 A CB -0.555 18.438 19.000 -0.012 0.000 0.822 398 A HN 0.511 nan 8.150 nan 0.000 0.444 399 I N -0.362 120.218 120.570 0.017 0.000 2.252 399 I HA -0.252 3.917 4.170 -0.002 0.000 0.245 399 I C 2.949 179.105 176.117 0.066 0.000 1.102 399 I CA 0.961 62.315 61.300 0.091 0.000 1.385 399 I CB -0.321 37.736 38.000 0.096 0.000 1.064 399 I HN 0.358 nan 8.210 nan 0.000 0.414 400 A N 0.771 123.604 122.820 0.021 0.000 1.902 400 A HA -0.203 4.116 4.320 -0.002 0.000 0.217 400 A C 2.391 179.990 177.584 0.024 0.000 1.181 400 A CA 1.509 53.557 52.037 0.018 0.000 0.623 400 A CB -0.533 18.466 19.000 -0.002 0.000 0.818 400 A HN 0.301 nan 8.150 nan 0.000 0.443 401 R N -1.954 118.556 120.500 0.018 0.000 2.115 401 R HA -0.066 4.273 4.340 -0.002 0.000 0.230 401 R C 2.159 178.485 176.300 0.044 0.000 1.111 401 R CA 1.502 57.618 56.100 0.026 0.000 0.976 401 R CB -0.298 30.010 30.300 0.013 0.000 0.870 401 R HN 0.555 nan 8.270 nan 0.000 0.445 402 M N 1.301 120.935 119.600 0.057 0.000 2.086 402 M HA -0.150 4.329 4.480 -0.002 0.000 0.261 402 M C 1.539 177.871 176.300 0.054 0.000 1.067 402 M CA 1.819 57.162 55.300 0.071 0.000 1.116 402 M CB 0.005 32.663 32.600 0.096 0.000 1.348 402 M HN -0.130 nan 8.290 nan 0.000 0.407 403 K N -0.242 120.189 120.400 0.051 0.000 2.032 403 K HA -0.162 4.157 4.320 -0.002 0.000 0.209 403 K C 1.861 178.477 176.600 0.026 0.000 1.048 403 K CA 2.019 58.329 56.287 0.038 0.000 0.927 403 K CB -0.550 31.974 32.500 0.040 0.000 0.712 403 K HN 0.584 nan 8.250 nan 0.000 0.441 404 N N 0.531 119.247 118.700 0.025 0.000 2.084 404 N HA -0.177 4.562 4.740 -0.002 0.000 0.190 404 N C 1.973 177.489 175.510 0.009 0.000 1.030 404 N CA 0.923 53.984 53.050 0.018 0.000 0.849 404 N CB -0.173 38.328 38.487 0.023 0.000 1.012 404 N HN 0.188 nan 8.380 nan 0.000 0.423 405 A N 1.577 124.406 122.820 0.015 0.000 1.877 405 A HA -0.107 4.212 4.320 -0.002 0.000 0.216 405 A C 2.192 179.759 177.584 -0.028 0.000 1.186 405 A CA 1.095 53.130 52.037 -0.003 0.000 0.620 405 A CB -0.853 18.163 19.000 0.027 0.000 0.822 405 A HN 0.184 nan 8.150 nan 0.000 0.443 406 L N -0.851 120.371 121.223 -0.002 0.000 2.127 406 L HA -0.273 4.066 4.340 -0.002 0.000 0.211 406 L C 2.802 179.659 176.870 -0.022 0.000 1.089 406 L CA 1.619 56.456 54.840 -0.005 0.000 0.757 406 L CB -0.455 41.616 42.059 0.019 0.000 0.899 406 L HN 0.515 nan 8.230 nan 0.000 0.434 407 Q N -0.669 119.121 119.800 -0.016 0.000 2.311 407 Q HA -0.151 4.188 4.340 -0.002 0.000 0.203 407 Q C 1.848 177.828 176.000 -0.033 0.000 0.954 407 Q CA 0.855 56.647 55.803 -0.019 0.000 0.885 407 Q CB 0.117 28.850 28.738 -0.009 0.000 0.963 407 Q HN 0.534 nan 8.270 nan 0.000 0.471 408 E N 0.240 120.416 120.200 -0.042 0.000 2.299 408 E HA -0.046 4.303 4.350 -0.002 0.000 0.193 408 E C -0.075 176.480 176.600 -0.075 0.000 0.998 408 E CA -0.146 56.231 56.400 -0.039 0.000 0.851 408 E CB 0.268 29.953 29.700 -0.025 0.000 0.795 408 E HN 0.092 nan 8.360 nan 0.000 0.492 409 L N 2.155 123.293 121.223 -0.142 0.000 2.500 409 L HA 0.130 4.469 4.340 -0.002 0.000 0.272 409 L C -0.611 176.172 176.870 -0.145 0.000 1.149 409 L CA 0.620 55.316 54.840 -0.240 0.000 0.897 409 L CB 0.168 42.078 42.059 -0.248 0.000 1.178 409 L HN -0.073 nan 8.230 nan 0.000 0.473 410 I N 6.953 127.416 120.570 -0.178 0.000 2.378 410 I HA 0.368 4.537 4.170 -0.002 0.000 0.291 410 I C -0.503 175.628 176.117 0.023 0.000 0.992 410 I CA -0.344 60.913 61.300 -0.071 0.000 1.154 410 I CB 1.254 39.217 38.000 -0.062 0.000 1.315 410 I HN 0.484 nan 8.210 nan 0.000 0.448 411 I N 5.244 125.877 120.570 0.105 0.000 2.583 411 I HA 0.272 4.441 4.170 -0.002 0.000 0.276 411 I C -1.109 175.081 176.117 0.120 0.000 1.089 411 I CA -0.517 60.905 61.300 0.203 0.000 1.103 411 I CB 1.062 39.202 38.000 0.234 0.000 1.209 411 I HN 0.421 nan 8.210 nan 0.000 0.484 412 D N 3.318 123.783 120.400 0.110 0.000 2.277 412 D HA 0.587 5.226 4.640 -0.002 0.000 0.250 412 D C 1.132 177.469 176.300 0.062 0.000 1.032 412 D CA 0.515 54.556 54.000 0.068 0.000 0.947 412 D CB 1.999 42.831 40.800 0.054 0.000 1.159 412 D HN 0.733 nan 8.370 nan 0.000 0.460 413 G N -0.078 108.745 108.800 0.038 0.000 2.268 413 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.240 413 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.240 413 G C 0.366 175.275 174.900 0.015 0.000 1.010 413 G CA 0.513 45.628 45.100 0.024 0.000 0.618 413 G HN 0.623 nan 8.290 nan 0.000 0.516 414 I N -2.622 117.963 120.570 0.026 0.000 3.042 414 I HA 0.797 4.966 4.170 -0.002 0.000 0.310 414 I C -0.322 175.810 176.117 0.025 0.000 1.117 414 I CA -1.639 59.673 61.300 0.020 0.000 1.003 414 I CB 1.714 39.728 38.000 0.023 0.000 1.228 414 I HN -0.095 nan 8.210 nan 0.000 0.443 415 K N 2.222 122.631 120.400 0.016 0.000 2.249 415 K HA 0.525 4.844 4.320 -0.002 0.000 0.280 415 K C -0.239 176.379 176.600 0.032 0.000 1.033 415 K CA -0.360 55.934 56.287 0.013 0.000 0.946 415 K CB 1.445 33.940 32.500 -0.009 0.000 1.005 415 K HN 0.864 nan 8.250 nan 0.000 0.469 416 T N -1.715 112.862 114.554 0.038 0.000 2.864 416 T HA 0.226 4.575 4.350 -0.002 0.000 0.289 416 T C 0.275 175.009 174.700 0.057 0.000 1.082 416 T CA -1.043 61.094 62.100 0.063 0.000 1.009 416 T CB 0.987 69.909 68.868 0.090 0.000 1.234 416 T HN 0.583 nan 8.240 nan 0.000 0.526 417 N N 0.271 119.020 118.700 0.082 0.000 2.295 417 N HA 0.085 4.824 4.740 -0.002 0.000 0.221 417 N C 1.192 176.749 175.510 0.078 0.000 1.129 417 N CA -0.301 52.801 53.050 0.087 0.000 0.836 417 N CB -0.439 38.120 38.487 0.120 0.000 1.040 417 N HN 0.372 nan 8.380 nan 0.000 0.494 418 V N 0.722 120.679 119.914 0.072 0.000 2.343 418 V HA -0.222 3.897 4.120 -0.002 0.000 0.247 418 V C 1.607 177.725 176.094 0.041 0.000 1.051 418 V CA 1.954 64.291 62.300 0.062 0.000 1.036 418 V CB -0.392 31.466 31.823 0.058 0.000 0.654 418 V HN 0.253 nan 8.190 nan 0.000 0.451 419 D N -0.214 120.207 120.400 0.034 0.000 2.178 419 D HA -0.130 4.509 4.640 -0.002 0.000 0.201 419 D C 1.917 178.234 176.300 0.029 0.000 0.980 419 D CA 1.049 55.063 54.000 0.024 0.000 0.842 419 D CB -0.209 40.601 40.800 0.016 0.000 0.948 419 D HN 0.392 nan 8.370 nan 0.000 0.472 420 L N 0.830 122.079 121.223 0.042 0.000 2.072 420 L HA -0.120 4.219 4.340 -0.002 0.000 0.205 420 L C 1.949 178.835 176.870 0.026 0.000 1.079 420 L CA 1.598 56.470 54.840 0.053 0.000 0.752 420 L CB -0.528 41.591 42.059 0.100 0.000 0.906 420 L HN -0.143 nan 8.230 nan 0.000 0.436 421 Q N -0.016 119.798 119.800 0.023 0.000 2.096 421 Q HA -0.190 4.149 4.340 -0.002 0.000 0.204 421 Q C 2.399 178.382 176.000 -0.028 0.000 0.982 421 Q CA 2.220 58.017 55.803 -0.009 0.000 0.850 421 Q CB -0.408 28.342 28.738 0.021 0.000 0.901 421 Q HN 0.624 nan 8.270 nan 0.000 0.422 422 I N 0.326 120.897 120.570 0.001 0.000 2.179 422 I HA -0.306 3.863 4.170 -0.002 0.000 0.242 422 I C 2.518 178.636 176.117 0.002 0.000 1.088 422 I CA 1.192 62.494 61.300 0.004 0.000 1.357 422 I CB -0.181 37.827 38.000 0.014 0.000 1.051 422 I HN 0.152 nan 8.210 nan 0.000 0.409 423 R N 0.488 120.993 120.500 0.007 0.000 2.091 423 R HA -0.150 4.189 4.340 -0.002 0.000 0.238 423 R C 2.282 178.586 176.300 0.007 0.000 1.136 423 R CA 1.479 57.590 56.100 0.018 0.000 0.959 423 R CB -0.354 29.963 30.300 0.029 0.000 0.856 423 R HN 0.356 nan 8.270 nan 0.000 0.437 424 I N 0.143 120.683 120.570 -0.050 0.000 2.202 424 I HA -0.275 3.894 4.170 -0.002 0.000 0.242 424 I C 2.179 178.141 176.117 -0.258 0.000 1.091 424 I CA 0.959 62.165 61.300 -0.156 0.000 1.368 424 I CB -0.182 37.656 38.000 -0.269 0.000 1.058 424 I HN 0.146 nan 8.210 nan 0.000 0.410 425 M N 0.160 119.636 119.600 -0.207 0.000 2.202 425 M HA -0.183 4.296 4.480 -0.002 0.000 0.262 425 M C 1.545 177.925 176.300 0.134 0.000 1.063 425 M CA 1.583 56.865 55.300 -0.030 0.000 1.097 425 M CB -1.386 31.224 32.600 0.018 0.000 1.382 425 M HN 0.247 nan 8.290 nan 0.000 0.413 426 N N 0.689 119.437 118.700 0.080 0.000 2.398 426 N HA -0.029 4.710 4.740 -0.002 0.000 0.188 426 N C 0.050 175.632 175.510 0.119 0.000 1.122 426 N CA 0.182 53.288 53.050 0.094 0.000 0.866 426 N CB -0.047 38.477 38.487 0.061 0.000 0.970 426 N HN 0.369 nan 8.380 nan 0.000 0.462 427 D N 1.436 121.930 120.400 0.157 0.000 2.343 427 D HA -0.012 4.627 4.640 -0.002 0.000 0.255 427 D C 0.754 177.174 176.300 0.200 0.000 1.187 427 D CA 0.020 54.134 54.000 0.191 0.000 0.875 427 D CB 1.163 42.106 40.800 0.238 0.000 1.136 427 D HN 0.067 nan 8.370 nan 0.000 0.469 428 E N 3.507 123.793 120.200 0.144 0.000 2.153 428 E HA -0.163 4.186 4.350 -0.002 0.000 0.194 428 E C 1.232 177.879 176.600 0.080 0.000 0.988 428 E CA 0.789 57.250 56.400 0.102 0.000 0.811 428 E CB 0.085 29.830 29.700 0.075 0.000 0.746 428 E HN 0.568 nan 8.360 nan 0.000 0.466 429 N N 0.615 119.349 118.700 0.058 0.000 2.171 429 N HA -0.114 4.625 4.740 -0.002 0.000 0.184 429 N C 1.821 177.286 175.510 -0.076 0.000 1.021 429 N CA 0.592 53.595 53.050 -0.078 0.000 0.854 429 N CB -0.509 37.808 38.487 -0.283 0.000 0.994 429 N HN 0.148 nan 8.380 nan 0.000 0.426 430 F N 2.484 122.339 119.950 -0.160 0.000 2.126 430 F HA -0.190 4.337 4.527 -0.001 0.000 0.299 430 F C 2.402 178.182 175.800 -0.034 0.000 1.096 430 F CA 1.489 59.435 58.000 -0.091 0.000 1.255 430 F CB -0.101 38.886 39.000 -0.022 0.000 0.997 430 F HN 0.018 nan 8.300 nan 0.000 0.479 431 Q N -1.027 118.755 119.800 -0.030 0.000 2.226 431 Q HA -0.254 4.085 4.340 -0.002 0.000 0.204 431 Q C 2.184 178.091 176.000 -0.154 0.000 0.975 431 Q CA 1.419 57.149 55.803 -0.121 0.000 0.866 431 Q CB -0.568 28.189 28.738 0.032 0.000 0.915 431 Q HN 0.614 nan 8.270 nan 0.000 0.440 432 H N -0.000 118.969 119.070 -0.169 0.000 2.363 432 H HA 0.015 4.570 4.556 -0.002 0.000 0.301 432 H C 0.623 175.830 175.328 -0.201 0.000 1.074 432 H CA 1.631 57.587 56.048 -0.152 0.000 1.354 432 H CB 0.266 29.966 29.762 -0.104 0.000 1.397 432 H HN 0.255 nan 8.280 nan 0.000 0.516 433 G N -1.723 106.983 108.800 -0.156 0.000 2.690 433 G HA2 0.108 4.067 3.960 -0.002 0.000 0.686 433 G HA3 0.108 4.067 3.960 -0.002 0.000 0.686 433 G C 0.644 175.528 174.900 -0.027 0.000 1.277 433 G CA 0.241 45.212 45.100 -0.214 0.000 0.799 433 G HN 1.090 nan 8.290 nan 0.000 0.613 434 G N -1.259 107.522 108.800 -0.032 0.000 2.141 434 G HA2 0.191 4.150 3.960 -0.002 0.000 0.242 434 G HA3 0.191 4.150 3.960 -0.002 0.000 0.242 434 G C 0.931 175.854 174.900 0.038 0.000 0.982 434 G CA 1.287 46.408 45.100 0.035 0.000 0.662 434 G HN 2.832 nan 8.290 nan 0.000 0.527 435 T N -0.163 114.385 114.554 -0.009 0.000 2.918 435 T HA 0.490 4.839 4.350 -0.002 0.000 0.302 435 T C 0.821 175.555 174.700 0.056 0.000 1.045 435 T CA 0.222 62.298 62.100 -0.041 0.000 1.114 435 T CB 1.366 70.085 68.868 -0.249 0.000 0.965 435 T HN 0.898 nan 8.240 nan 0.000 0.540 436 N N 2.114 120.868 118.700 0.089 0.000 2.366 436 N HA 0.186 4.925 4.740 -0.002 0.000 0.277 436 N C 1.325 176.867 175.510 0.052 0.000 1.275 436 N CA -0.732 52.362 53.050 0.074 0.000 0.964 436 N CB -0.015 38.509 38.487 0.061 0.000 1.167 436 N HN 0.804 nan 8.380 nan 0.000 0.568 437 I N -4.292 116.221 120.570 -0.094 0.000 2.916 437 I HA -0.050 4.119 4.170 -0.002 0.000 0.267 437 I C 0.629 176.617 176.117 -0.216 0.000 1.263 437 I CA 1.071 62.261 61.300 -0.183 0.000 1.471 437 I CB -0.469 37.343 38.000 -0.314 0.000 1.089 437 I HN 0.401 nan 8.210 nan 0.000 0.468 438 H N -0.816 118.296 119.070 0.070 0.000 2.575 438 H HA 0.062 4.616 4.556 -0.002 0.000 0.267 438 H C 1.557 176.922 175.328 0.062 0.000 0.966 438 H CA 0.369 56.443 56.048 0.044 0.000 1.165 438 H CB -0.177 29.608 29.762 0.037 0.000 1.433 438 H HN 0.441 nan 8.280 nan 0.000 0.544 439 Y N 1.595 121.952 120.300 0.095 0.000 2.128 439 Y HA -0.236 4.313 4.550 -0.001 0.000 0.284 439 Y C 2.372 178.305 175.900 0.054 0.000 1.154 439 Y CA 1.176 59.323 58.100 0.078 0.000 1.149 439 Y CB -0.315 38.193 38.460 0.080 0.000 0.976 439 Y HN 0.105 nan 8.280 nan 0.000 0.505 440 L N 0.758 122.022 121.223 0.068 0.000 2.046 440 L HA -0.186 4.153 4.340 -0.002 0.000 0.208 440 L C 2.085 178.886 176.870 -0.116 0.000 1.077 440 L CA 2.095 56.919 54.840 -0.028 0.000 0.747 440 L CB -0.857 41.221 42.059 0.032 0.000 0.896 440 L HN 0.290 nan 8.230 nan 0.000 0.432 441 E N -0.420 119.731 120.200 -0.081 0.000 2.153 441 E HA -0.262 4.087 4.350 -0.002 0.000 0.194 441 E C 1.989 178.531 176.600 -0.096 0.000 0.988 441 E CA 1.565 57.913 56.400 -0.086 0.000 0.811 441 E CB -0.071 29.599 29.700 -0.049 0.000 0.746 441 E HN 0.653 nan 8.360 nan 0.000 0.466 442 K N 0.751 121.073 120.400 -0.130 0.000 2.305 442 K HA -0.019 4.300 4.320 -0.002 0.000 0.199 442 K C 1.988 178.463 176.600 -0.209 0.000 1.047 442 K CA 0.741 56.942 56.287 -0.144 0.000 0.976 442 K CB 0.136 32.568 32.500 -0.114 0.000 0.765 442 K HN -0.124 nan 8.250 nan 0.000 0.474 443 K N 0.806 121.003 120.400 -0.338 0.000 2.062 443 K HA -0.072 4.247 4.320 -0.002 0.000 0.205 443 K C 1.752 178.279 176.600 -0.121 0.000 1.051 443 K CA 0.757 56.866 56.287 -0.297 0.000 0.941 443 K CB 0.034 32.287 32.500 -0.411 0.000 0.719 443 K HN 0.081 nan 8.250 nan 0.000 0.440 444 L N 1.199 122.370 121.223 -0.087 0.000 2.201 444 L HA 0.019 4.358 4.340 -0.002 0.000 0.212 444 L C 1.546 178.418 176.870 0.003 0.000 1.105 444 L CA 1.322 56.159 54.840 -0.006 0.000 0.775 444 L CB -1.279 40.787 42.059 0.011 0.000 0.913 444 L HN 0.213 nan 8.230 nan 0.000 0.440 445 G N 0.000 108.782 108.800 -0.030 0.000 5.446 445 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 445 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 445 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 445 G HN 0.000 nan 8.290 nan 0.000 0.925